Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OH3O CONF80 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 1 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6455,.7692,.9545;.5017,2.6598,4.0892;-1.6529,1.7608,-.1108;1.0301,2.6381,1.0296;.5996,2.7261,1.9149;-1.1524,.154,3.0894;-1.654,-.238,3.8118;1.5829,3.4434,.9076;-.4244,-.4893,2.8769;-.1958,2.6908,3.4271;-.5468,1.7758,3.3943;-1.011,2.2244,-.6922;-.2531,2.4413,-.0969;2.554,4.8589,.6761;2.1868,5.5013,1.2922;-1.2008,-2.3403,-.0279;-.1285,.5396,-2.2994;.5687,-.0047,-1.7819;-.8597,-.1423,-2.565;2.3428,-2.7726,-2.95;2.4003,-2.2719,-3.7699;2.2397,-2.0918,-2.2598;-.3236,-2.7726,.0103;-.2775,-3.2721,-.8235;-.5273,1.248,-1.6302;2.3986,.3757,1.1452;1.9428,1.2572,1.1219;3.3346,.5526,1.2822;.8429,-1.4903,2.4878;.5332,-2.0319,1.7487;1.4689,-.8596,2.0802;-1.8423,-1.229,-2.8868;-2.3156,-1.3411,-2.0344;-1.2983,-2.0426,-2.9571;1.4953,-.9299,-1.0091;1.9265,-.4465,-.2629;.8637,-1.554,-.5843;-2.7889,-1.5582,-.3418;-2.8263,-.7042,.15;-3.579,-2.0492,-.0953;-.2658,-3.5078,-2.7417;-.4542,-4.3257,-3.2117;-3.4686,1.1597,1.2662;.6849,-3.311,-2.9037;-2.126,.5425,1.765;2.2993,5.1913,-.1908; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521562/Gau-1813345.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521562/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF80/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 CONF80 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 3 4 4 4 4 5 6 6 6 6 8 9 10 12 12 14 14 16 16 17 17 17 18 19 20 20 20 22 23 23 24 26 26 26 26 29 29 32 32 33 34 35 35 38 38 41 41 3 39 43 45 10 12 5 8 13 27 10 7 9 11 45 14 29 11 13 25 15 46 23 38 18 19 25 35 32 21 22 44 35 24 37 41 27 28 31 36 30 31 33 34 38 41 36 37 39 40 42 44 1.7616 1.6884 0.9629 0.9891 0.9623 0.9823 0.9883 0.9844 1.7189 1.6578 1.7089 0.9628 0.9945 1.7578 1.689 1.7322 1.6612 0.9805 0.9878 1.4378 0.9628 0.9627 0.9787 1.7979 1.0248 1.0345 1.053 1.5204 1.5 0.9625 0.975 1.7438 1.8623 0.9731 1.8022 1.9327 0.9926 0.9624 1.8069 1.6975 0.9673 0.9776 0.9814 0.9812 1.7708 1.8053 0.9881 0.9844 0.9862 0.9623 0.9619 0.9843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 3 3 3 39 39 43 5 5 5 8 8 13 7 7 7 9 9 11 2 2 5 3 3 13 8 8 15 18 18 19 21 21 22 20 16 16 24 23 27 27 27 28 28 31 9 9 30 19 19 33 18 18 18 22 22 36 16 16 16 33 33 39 24 24 24 34 34 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 22 23 23 23 24 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 39 43 45 43 45 45 8 13 27 13 27 27 9 11 45 11 45 45 5 11 11 13 25 25 15 46 46 19 25 25 22 44 44 35 24 37 37 41 28 31 36 31 36 36 30 31 31 33 34 34 22 36 37 36 37 37 33 39 40 39 40 40 34 42 44 42 44 44 105.2726 116.6858 109.1831 114.6193 104.2858 106.0639 106.4308 105.7836 105.3123 115.5765 112.2828 110.615 106.1599 115.1471 112.4357 112.438 113.7793 97.0286 105.7934 104.6207 98.9952 104.3743 106.5818 106.5059 104.2316 104.7208 104.1821 105.0918 107.0999 109.8111 104.2442 103.8898 95.5215 162.4362 103.6294 106.1961 91.9011 155.976 106.6653 112.5154 106.436 123.5364 118.5273 87.422 105.7888 101.3898 104.3379 102.2602 104.6503 103.5863 106.3725 110.6151 102.361 129.6379 98.6704 105.3241 89.0906 108.8489 117.2901 112.3719 121.7927 106.4391 90.9152 125.9753 98.323 121.3169 111.7463 106.1875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 1 4 4 6 6 4 23 17 17 12 4 26 32 32 26 23 1 20 1 1 4 4 6 6 4 23 17 17 12 4 26 32 32 26 23 1 20 1 3 5 8 9 11 13 16 18 19 25 27 31 33 34 36 37 39 44 45 3 5 8 9 11 13 16 18 19 25 27 31 33 34 36 37 39 44 45 12 10 14 29 10 12 38 35 32 17 26 29 38 41 35 35 38 41 6 12 10 14 29 10 12 38 35 32 17 26 29 38 41 35 35 38 41 6 2 1 28 4 3 6 2 1 1 9 6 1 3 6 1 1 17 2 4 2 1 28 4 3 6 2 1 1 9 6 1 3 6 1 1 17 2 4 -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 -2 177.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.2376 180.0507 176.7312 172.4064 173.7467 184.8744 177.5527 180.0486 179.1276 175.772 171.1634 175.3832 168.9988 170.5088 182.6051 173.242 169.8839 177.2036 172.8227 175.4666 179.385 179.4455 182.8636 182.849 173.8837 174.3058 185.3628 182.6557 175.1688 176.466 193.1522 178.9306 183.2646 186.1108 174.9753 180.2084 182.2423 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 3 3 3 39 39 39 43 43 43 39 39 43 43 45 45 3 3 3 43 43 43 45 45 45 8 8 13 13 27 27 5 5 8 8 27 27 5 5 13 13 27 27 5 5 5 8 8 8 13 13 13 7 7 9 9 45 45 7 7 11 11 45 45 3 3 13 13 18 18 25 25 19 19 19 25 25 25 21 21 21 22 22 22 16 16 16 24 24 24 24 24 24 37 37 37 21 44 20 20 20 16 37 23 23 23 27 27 28 28 36 36 27 27 27 28 28 28 31 31 31 19 19 19 34 34 34 19 19 19 33 33 33 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 20 20 22 22 22 23 23 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 32 32 32 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 38 38 38 38 38 38 38 38 38 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 26 26 26 26 26 26 26 26 26 10 10 10 10 10 10 29 29 29 29 29 29 17 17 17 17 32 32 32 32 35 35 35 35 35 35 41 41 41 41 41 41 35 35 35 35 35 35 38 38 38 38 38 38 22 22 35 35 35 24 24 41 41 41 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 7 9 11 7 9 11 7 9 11 13 25 13 25 13 25 16 33 40 16 33 40 16 33 40 2 11 2 11 2 11 3 25 3 25 3 25 15 46 15 46 15 46 28 31 36 28 31 36 28 31 36 2 5 2 5 2 5 30 31 30 31 30 31 18 19 18 19 33 34 33 34 22 36 37 22 36 37 24 34 42 24 34 42 18 22 36 18 22 36 33 39 40 33 39 40 35 35 18 36 37 41 41 34 42 44 9 30 9 30 9 30 18 22 37 18 22 37 18 22 37 16 39 40 16 39 40 24 42 44 24 42 44 168.5276 -70.5998 47.2273 -80.3187 40.5539 158.381 41.8505 162.7231 -79.4497 -122.5083 -11.977 108.3263 -141.1424 -12.3235 98.2078 77.546 -16.7968 -154.9998 -152.3839 113.2733 -24.9298 -36.0813 -130.424 91.3729 -63.9877 -171.3774 171.2487 63.859 55.871 -51.5187 -30.1614 -140.9151 -148.3461 100.9002 82.1135 -28.6402 -20.2643 -129.3936 96.8867 -12.2425 -135.1918 115.679 -101.9831 37.8591 130.0414 14.4896 154.3317 -113.486 145.1922 -74.9656 17.2167 69.3683 177.4667 -54.0167 54.0817 -172.0406 -63.9422 95.7885 -155.9062 -137.3629 -29.0576 -29.571 78.7342 -78.3334 35.306 32.4131 146.0525 77.1207 -29.9385 -36.7082 -143.7674 67.7647 -145.6804 -34.3781 -176.7627 -30.2078 81.0945 -143.0045 -51.0897 85.9926 -37.683 54.2318 -168.6859 -19.5806 -127.4479 97.0891 84.5393 -23.328 -158.7909 -39.6445 -152.2054 84.8152 54.6948 -57.8662 179.1545 97.2306 -8.6339 -61.2777 162.6759 44.4163 60.5157 -46.6546 -29.0016 -159.8416 83.1357 -0.9238 106.8659 130.6558 -121.5545 -106.7651 1.0245 2.7366 142.2478 -104.1408 -118.5821 20.9291 134.5405 114.6802 -105.8086 7.8028 -72.9219 35.3154 166.9801 33.121 141.3583 -86.977 72.9377 -154.5525 -24.8452 -31.4645 101.0454 -129.2474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1456.6610132537 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= 1.23D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 39 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00093 0.00125 0.00261 0.00270 0.00318 0.00336 0.00365 0.00427 0.00456 0.00467 0.00578 0.00605 0.00648 0.00744 0.00794 0.00962 0.00985 0.01040 0.01150 0.01288 0.01332 0.01441 0.01600 0.01732 0.01846 0.02113 0.02287 0.02607 0.02772 0.02850 0.02905 0.03045 0.03067 0.03214 0.03346 0.03392 0.03467 0.03609 0.03718 0.03877 0.03899 0.04000 0.04064 0.04178 0.04315 0.04374 0.04451 0.04595 0.04642 0.04750 0.04881 0.04912 0.04960 0.05137 0.05164 0.05241 0.05248 0.05378 0.05579 0.05610 0.05801 0.05890 0.05911 0.06043 0.06091 0.06232 0.06278 0.06445 0.06521 0.06582 0.06671 0.06701 0.06801 0.06888 0.07061 0.07149 0.07191 0.07336 0.07521 0.07615 0.07695 0.07784 0.07868 0.08083 0.08317 0.08409 0.08736 0.09211 0.09247 0.09367 0.09537 0.09952 0.10343 0.10646 0.10828 0.11565 0.12578 0.15171 0.15698 0.18280 0.34251 0.36337 0.38476 0.41618 0.42825 0.45047 0.45322 0.45904 0.47156 0.47685 0.48062 0.48435 0.48917 0.49163 0.49208 0.49703 0.50069 0.50464 0.50867 0.51637 0.52444 0.54580 0.54826 0.54886 0.54911 0.54944 0.54964 0.54974 0.55027 0.55136 0.64503 -1.60967465e-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 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 3.35392 3.28495 1.82449 1.86657 1.82386 1.85879 1.86263 1.85532 3.30907 3.24587 3.33254 1.82434 1.87443 3.35429 3.27705 3.38678 3.24013 1.85795 1.86574 2.81230 1.82572 1.82572 1.85347 3.42271 1.92907 1.94420 1.96732 2.93865 2.90764 1.82432 1.85244 3.36755 3.41568 1.84876 3.44354 3.52509 1.87034 1.82325 3.45470 3.29382 1.84004 1.85007 1.85656 1.85602 3.36652 3.42595 1.86223 1.85843 1.86285 1.82341 1.82342 1.86133 1.79324 2.02759 1.88855 2.04544 1.84181 1.85540 1.86228 1.84378 1.83460 1.99546 2.01298 1.89933 1.85377 2.03252 2.01055 1.94267 1.91548 1.70743 1.91147 1.83444 1.76805 1.83337 1.89893 1.87966 1.91503 1.92650 1.82586 1.83526 1.85731 1.90316 1.83429 1.92234 1.65486 2.87741 1.82005 1.92960 1.56596 2.81740 1.86563 1.94312 1.88644 2.17114 2.12920 1.42996 1.91994 1.82054 1.83277 1.78676 1.82740 1.82013 1.72127 1.94036 1.75703 2.31082 1.81439 1.84672 1.44071 1.94241 2.05767 2.01460 2.12191 1.86152 1.48066 2.21472 1.83166 2.12632 1.91167 1.85956 3.12137 3.02713 3.11058 3.06539 3.00604 3.07585 3.19497 3.07317 3.14652 3.12503 3.01467 3.04093 3.06074 2.98375 2.96553 3.16372 2.99773 2.92006 3.06233 3.07085 3.06153 3.10719 3.13978 3.16764 3.18107 3.07143 3.03329 3.23000 3.18896 3.03058 3.10865 3.32553 3.18181 3.20110 3.28631 3.04139 3.13087 3.24036 3.03209 -1.16763 0.84526 -1.37662 0.70684 2.71973 0.83105 2.91451 -1.35579 -2.15602 -0.16990 1.86355 -2.43351 -0.22478 1.76134 1.23827 -0.30211 -2.77446 -2.79624 1.94657 -0.52579 -0.71442 -2.25480 1.55603 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0.00050 -0.00000 0.00007 0.00000 -0.00002 0.00006 -0.00001 -0.00005 0.00003 -0.00004 -0.00009 -0.00006 -0.00009 -0.00006 -0.00001 0.00001 0.00000 -0.00002 0.00005 0.00003 -0.00002 -0.00003 0.00001 -0.00004 0.00003 -0.00002 0.00004 0.00002 0.00009 0.00007 -0.00007 0.00001 0.00002 -0.00010 -0.00002 -0.00001 -0.00006 -0.00008 -0.00003 -0.00006 -0.00008 -0.00004 0.00003 -0.00015 0.00005 0.00006 -0.00012 0.00009 -0.00012 -0.00009 -0.00010 -0.00008 -0.00005 -0.00006 -0.00033 -0.00023 0.00027 0.00008 0.00032 0.00025 0.00017 -0.00018 -0.00007 -0.00010 0.00002 0.00000 0.00009 0.00007 -0.00001 -0.00003 -0.00001 0.00016 -0.00005 0.00001 0.00018 -0.00003 0.00001 0.00019 -0.00002 -0.00003 -0.00008 -0.00008 0.00005 -0.00000 -0.00000 0.00006 0.00001 0.00004 0.00003 -0.00003 0.00000 3.35378 3.28500 1.82449 1.86657 1.82386 1.85880 1.86262 1.85532 3.30901 3.24596 3.33276 1.82434 1.87442 3.35432 3.27710 3.38686 3.24024 1.85795 1.86574 2.81238 1.82572 1.82572 1.85347 3.42264 1.92907 1.94417 1.96730 2.93871 2.90775 1.82431 1.85245 3.36762 3.41561 1.84877 3.44353 3.52500 1.87033 1.82325 3.45469 3.29386 1.84005 1.85006 1.85657 1.85602 3.36644 3.42595 1.86224 1.85843 1.86285 1.82341 1.82342 1.86133 1.79331 2.02760 1.88862 2.04537 1.84174 1.85538 1.86228 1.84379 1.83463 1.99545 2.01287 1.89941 1.85376 2.03258 2.01060 1.94263 1.91542 1.70741 1.91148 1.83444 1.76806 1.83337 1.89897 1.87968 1.91509 1.92656 1.82588 1.83523 1.85729 1.90316 1.83430 1.92224 1.65489 2.87741 1.82006 1.92967 1.56600 2.81734 1.86563 1.94315 1.88649 2.17116 2.12915 1.42990 1.91991 1.82058 1.83275 1.78677 1.82748 1.82013 1.72144 1.94038 1.75705 2.31074 1.81428 1.84672 1.44076 1.94236 2.05770 2.01457 2.12190 1.86152 1.48064 2.21469 1.83169 2.12626 1.91175 1.85958 3.12142 3.02703 3.11073 3.06541 3.00608 3.07584 3.19496 3.07320 3.14646 3.12499 3.01458 3.04096 3.06083 2.98379 2.96554 3.16369 2.99772 2.91999 3.06228 3.07081 3.06150 3.10715 3.13977 3.16762 3.18108 3.07133 3.03321 3.22999 3.18903 3.03051 3.10865 3.32561 3.18191 3.20098 3.28623 3.04146 3.13093 3.24032 3.03211 -1.16762 0.84520 -1.37652 0.70693 2.71975 0.83103 2.91448 -1.35589 -2.15599 -0.16984 1.86362 -2.43342 -0.22478 1.76137 1.23831 -0.30211 -2.77439 -2.79618 1.94659 -0.52569 -0.71448 -2.25489 1.55601 -1.19033 -3.10588 2.94572 1.03017 0.97569 -0.93986 -0.47668 -2.47597 -2.52770 1.75620 1.47248 -0.52681 -0.36572 -2.37466 1.68201 -0.32693 -2.40025 1.87399 -1.64945 0.79121 2.28559 0.42239 2.86305 -1.92575 2.69127 -1.15126 0.34313 1.02638 3.00744 -1.13008 0.85099 -3.11207 -1.13101 1.71033 -2.62638 -2.33977 -0.39329 -0.49505 1.45143 -1.41561 0.55511 0.55731 2.52803 1.39261 -0.49104 -0.57610 -2.45975 1.25086 -2.52645 -0.59103 -3.04334 -0.53746 1.39796 -2.36415 -0.85013 1.53272 -0.50746 1.00656 -2.89378 -0.35038 -2.10098 1.67801 1.46863 -0.28198 -2.78617 -0.63650 -2.62283 1.47621 0.99954 -0.98679 3.11225 1.94911 -0.01209 -1.31355 2.71300 0.49004 1.11607 -0.82428 -0.59649 -2.80356 1.30360 -0.14951 1.84204 2.13106 -2.16057 -2.00036 -0.00881 0.00991 2.26634 -1.82526 -2.19149 0.06494 2.25652 1.91552 -2.11124 0.08035 -1.28926 0.60574 2.95996 0.57167 2.46667 -1.46230 1.30517 -2.71467 -0.49376 -0.52762 1.73572 -2.32656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000885 0.000105 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.048290e-09 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 3 4 4 4 4 5 6 6 6 6 8 9 10 12 12 14 14 16 16 17 17 17 18 19 20 20 20 22 23 23 24 26 26 26 26 29 29 32 32 33 34 35 35 38 38 41 41 3 39 43 45 10 12 5 8 13 27 10 7 9 11 45 14 29 11 13 25 15 46 23 38 18 19 25 35 32 21 22 44 35 24 37 41 27 28 31 36 30 31 33 34 38 41 36 37 39 40 42 44 1.7748 1.7383 0.9655 0.9877 0.9651 0.9836 0.9857 0.9818 1.7511 1.7176 1.7635 0.9654 0.9919 1.775 1.7341 1.7922 1.7146 0.9832 0.9873 1.4882 0.9661 0.9661 0.9808 1.8112 1.0208 1.0288 1.0411 1.5551 1.5387 0.9654 0.9803 1.782 1.8075 0.9783 1.8222 1.8654 0.9897 0.9648 1.8282 1.743 0.9737 0.979 0.9824 0.9822 1.7815 1.8129 0.9854 0.9834 0.9858 0.9649 0.9649 0.985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 3 3 3 39 39 43 5 5 5 8 8 13 7 7 7 9 9 11 2 2 5 3 3 13 8 8 15 18 18 19 21 21 22 20 16 16 24 23 27 27 27 28 28 31 9 9 30 19 19 33 18 18 18 22 22 36 16 16 16 33 33 39 24 24 24 34 34 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 22 23 23 23 24 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 39 43 45 43 45 45 8 13 27 13 27 27 9 11 45 11 45 45 5 11 11 13 25 25 15 46 46 19 25 25 22 44 44 35 24 37 37 41 28 31 36 31 36 36 30 31 31 33 34 34 22 36 37 36 37 37 33 39 40 39 40 40 34 42 44 42 44 44 102.7449 116.1722 108.2059 117.1952 105.5279 106.3065 106.7007 105.6406 105.1148 114.3313 115.3352 108.8236 106.2132 116.4546 115.1959 111.3068 109.7489 97.8286 109.519 105.1057 101.3017 105.0445 108.8008 107.6968 109.7234 110.3803 104.6142 105.1524 106.4161 109.0433 105.0974 110.1419 94.8165 164.8637 104.2812 110.5581 89.7231 161.4251 106.8926 111.3326 108.0853 124.3971 121.9942 81.9307 110.0045 104.3093 105.0101 102.374 104.7023 104.286 98.6213 111.1744 100.6703 132.4001 103.957 105.8095 82.5464 111.2917 117.8959 115.428 121.5764 106.657 84.8358 126.8941 104.9462 121.829 109.5305 106.5452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 4 4 6 6 4 23 17 17 12 4 26 32 32 26 23 1 20 1 1 4 4 6 6 4 23 17 17 12 4 26 32 32 26 23 1 20 3 5 8 9 11 13 16 18 19 25 27 31 33 34 36 37 39 44 45 3 5 8 9 11 13 16 18 19 25 27 31 33 34 36 37 39 44 12 10 14 29 10 12 38 35 32 17 26 29 38 41 35 35 38 41 6 12 10 14 29 10 12 38 35 32 17 26 29 38 41 35 35 38 41 2 1 28 4 3 6 2 1 1 9 6 1 3 6 1 1 17 2 4 2 1 28 4 3 6 2 1 1 9 6 1 3 6 1 1 17 2 -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 -2 178.8413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.4415 178.2229 175.6342 172.2334 176.2331 183.0582 176.0794 180.2826 179.051 172.7277 174.2327 175.3673 170.9566 169.9124 181.2677 171.7575 167.307 175.4587 175.947 175.4127 178.0288 179.896 181.4921 182.2616 175.9799 173.7948 185.0655 182.7142 173.6396 178.1125 190.5391 182.304 183.4097 188.2915 174.2586 179.3856 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 3 3 3 39 39 39 43 43 43 39 39 43 43 45 45 3 3 3 43 43 43 45 45 45 8 8 13 13 27 27 5 5 8 8 27 27 5 5 13 13 27 27 5 5 5 8 8 8 13 13 13 7 7 9 9 45 45 7 7 11 11 45 45 3 3 13 13 18 18 25 25 19 19 19 25 25 25 21 21 21 22 22 22 16 16 16 24 24 24 24 24 24 37 37 37 21 44 20 20 20 16 37 23 23 23 27 27 28 28 36 36 27 27 27 28 28 28 31 31 31 19 19 19 34 34 34 19 19 19 33 33 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 20 20 22 22 22 23 23 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 32 32 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 38 38 38 38 38 38 38 38 38 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 26 26 26 26 26 26 26 26 26 10 10 10 10 10 10 29 29 29 29 29 29 17 17 17 17 32 32 32 32 35 35 35 35 35 35 41 41 41 41 41 41 35 35 35 35 35 35 38 38 38 38 38 38 22 22 35 35 35 24 24 41 41 41 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 7 9 11 7 9 11 7 9 11 13 25 13 25 13 25 16 33 40 16 33 40 16 33 40 2 11 2 11 2 11 3 25 3 25 3 25 15 46 15 46 15 46 28 31 36 28 31 36 28 31 36 2 5 2 5 2 5 30 31 30 31 30 31 18 19 18 19 33 34 33 34 22 36 37 22 36 37 24 34 42 24 34 42 18 22 36 18 22 36 33 39 40 33 39 40 35 35 18 36 37 41 41 34 42 44 9 30 9 30 9 30 18 22 37 18 22 37 18 22 37 16 39 40 16 39 40 24 42 44 24 42 173.7261 -66.9004 48.4297 -78.8747 40.4987 155.8289 47.6155 166.9889 -77.6809 -123.531 -9.7347 106.7738 -139.4299 -12.8792 100.9172 70.9477 -17.3096 -158.965 -160.2127 111.53 -30.1255 -40.9335 -129.1908 89.1538 -68.2025 -177.9553 168.7759 59.0231 55.9057 -53.8471 -27.3094 -141.8576 -144.8235 100.6283 84.3651 -30.1831 -20.9876 -136.0883 96.3411 -18.7596 -137.5561 107.3432 -94.5067 45.3286 130.9546 24.202 164.0373 -110.3368 154.2011 -65.9636 19.6623 58.8123 172.3174 -64.7433 48.7617 -178.3078 -64.8028 97.9943 -150.4796 -134.0618 -22.5358 -28.3635 83.1626 -81.1095 31.8075 31.9299 144.8468 79.7882 -28.1359 -33.0132 -140.9373 71.6726 -144.7552 -33.8646 -174.3649 -30.7927 80.0979 -135.4525 -48.7045 87.8201 -29.072 57.6761 -165.7994 -20.0768 -120.3688 96.1401 84.1425 -16.1494 -159.6406 -36.4621 -150.2716 84.5864 57.2739 -56.5356 178.3225 111.6949 -0.6792 -75.2766 155.4386 28.0588 63.9322 -47.2374 -34.166 -160.6279 74.6965 -8.5676 105.5412 122.0956 -123.7957 -114.6117 -0.5029 0.5683 129.8425 -104.5772 -125.5639 3.7103 129.2906 109.7503 -120.9756 4.6047 -73.867 34.7112 169.5978 32.7519 141.3301 -83.7833 74.7774 -155.5395 -28.2926 -30.232 99.451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0490021983 PCM SMD-Coulomb. 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2.270147 3.390928 2.645083 3.192559 3.293734 6.617353 6.826745 3.650613 4.692019 4.701300 4.698957 7.495077 7.870946 6.679039 4.288882 5.104633 3.947479 4.792052 4.425047 5.682462 3.656952 3.728108 3.920392 5.096619 4.339745 5.570107 5.034396 4.886153 4.564565 3.109353 2.217367 3.573916 6.532218 7.343715 1.563108 6.895019 0.000000 6.921282 5.595864 5.377995 3.234709 3.816692 7.184443 8.081849 2.313309 7.220088 5.291621 5.948867 4.594818 3.905709 0.966128 1.528992 8.435624 5.745526 5.799571 6.723037 8.341264 8.146189 7.514729 8.495381 8.936445 5.173345 5.162624 4.314571 5.222875 7.468312 7.782120 6.649970 8.224809 8.333783 8.665647 6.352280 5.794725 7.026674 8.611492 8.011883 9.503946 9.517916 10.458613 7.323600 9.134354 6.936170 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:-.8877,-2.5605,-1.3828;-4.6938,-1.0859,1.3555;-1.0862,-.8792,-1.9156;-2.8729,1.0317,-.2351;-3.4235,.258,.0293;-1.8882,-2.6155,1.1426;-1.9538,-3.4767,1.5741;-3.4942,1.7335,-.5273;-1.2887,-2.0662,1.7106;-4.1963,-1.2415,.5432;-3.4177,-1.7752,.8179;-1.1675,.073,-2.1485;-1.8055,.4437,-1.4926;-4.574,3.0674,-1.0437;-5.4379,2.7111,-1.289;2.0538,-1.6003,.5499;1.0449,1.2258,-1.7358;1.0638,1.4153,-.7329;1.8243,.575,-1.9013;3.6234,2.8528,.8587;3.6702,3.4381,.0924;2.6958,2.5364,.8819;2.248,-1.0065,1.306;3.1272,-.6311,1.0984;.1465,.7351,-1.9256;-1.2978,1.5064,1.9041;-1.9366,1.4107,1.1542;-1.6608,2.1744,2.4981;-.3025,-1.0108,2.6345;.6029,-1.0021,2.2763;-.6588,-.1188,2.4449;3.0174,-.3899,-2.0157;2.6276,-1.2424,-1.7216;3.6177,-.132,-1.2824;1.1906,1.5382,.8121;.3062,1.6391,1.2349;1.4958,.6322,1.0424;1.7892,-2.6032,-.9349;.8295,-2.6869,-1.144;2.1538,-3.4965,-.9472;4.489,.3146,.2434;5.4392,.1806,.3447;-1.3075,-3.2339,-1.9328;4.3148,1.2601,.4574;-1.2869,-2.6484,-.4836;-4.2402,3.4764,-1.8528; 0.3467998 0.2006806 0.1766490 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= 526 523 525 525 526 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= 1.36D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 46 MxSgA2= 46. 1 -1.78898248e+00 -1.22216188e+00 -2.88769954e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 0.000807355 0.000493422 -0.001391197 0.002150785 0.000675578 0.002593952 -0.001358775 -0.000871806 0.000965580 -0.000426788 0.000315459 -0.000535134 0.000129718 0.000209348 -0.000267761 -0.000097611 0.001540013 -0.000202603 -0.001407120 -0.001079802 0.002200707 -0.000252168 -0.000401207 -0.000019021 -0.000110098 -0.000024639 0.000355723 -0.001221106 0.002391504 -0.000289375 -0.001454611 -0.002917293 -0.000365926 -0.001265776 0.002239963 -0.000118547 0.001167037 0.000418643 0.000869281 0.001900191 -0.001752574 0.000391316 -0.000674969 0.002770231 0.002951833 -0.002323291 0.000830966 -0.000121484 -0.000009009 0.000555866 -0.001496844 -0.000614527 0.000632937 -0.000659689 0.001568889 0.001919482 0.000766944 0.000690696 -0.002187485 0.000036344 0.001212329 0.001224750 -0.003431309 -0.000973017 0.002805054 0.003200334 0.002737789 0.000820336 0.003204732 -0.000058759 -0.000858258 -0.002791138 0.001068129 -0.001837338 -0.001859378 -0.000192764 -0.001903291 0.000849089 -0.000135829 0.001224079 -0.000149776 0.002570164 0.000137877 0.000540434 0.000413447 -0.000977018 0.001838984 -0.001620535 -0.002659191 -0.003913494 0.002119165 0.001946433 -0.001437686 -0.001679464 -0.000736029 -0.002077502 -0.000842996 -0.000224630 0.001738968 0.000775976 -0.001605919 -0.000109823 0.001728521 -0.002243037 0.000058561 -0.000037187 -0.000064582 0.000022410 -0.000323234 -0.001057069 0.000924244 0.001433656 -0.001019001 -0.001623368 -0.000438341 0.001456085 0.000670370 -0.002114755 -0.001599817 0.000442046 -0.001527499 0.001340421 0.002160079 -0.000840139 -0.002489218 -0.001501414 -0.002357629 0.001278247 0.000587351 0.001465489 -0.000179353 -0.000199821 0.000524145 0.000229131 0.001069918 -0.000105482 0.001232731 -0.003876912 0.003913494 0.001498424 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67210910352 -1147.67210965739 -0.000000553863 -1147.67210966131 -0.000000003926 -1147.67210966228 -0.000000000966 -1147.67210966243 -0.000000000155 -1147.67210966 5 1.143713790876e+03 -5.584262174016e+03 1.847540192130e+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) PT47068.600S Tue Nov 5 15:02:44 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 -0.763628 0.317129 0.401253 -0.941799 0.455065 -0.786108 0.338649 0.512241 0.444954 -0.740293 0.431123 -0.771500 0.414934 -0.635673 0.321397 0.382375 -0.732637 0.484773 0.477306 -0.679587 0.307446 0.378870 -0.715263 0.350543 0.526918 -0.777701 0.425243 0.354451 -0.730325 0.364658 0.388205 -0.708269 0.371624 0.387743 -0.819702 0.475981 0.369370 -0.757704 0.410194 0.354373 -0.771113 0.351925 0.345125 0.413683 0.451037 0.322713 1.00000 -19.16835 -19.14017 -19.13538 -19.13345 -19.13262 -19.13185 -19.13180 -19.13162 -19.12765 -19.12569 -19.12569 -19.12435 -19.12227 -19.12202 -19.12113 -1.07375 -1.03467 -1.03090 -1.03024 -1.02723 -1.02227 -1.01997 -1.01932 -1.01432 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0.30792 0.31240 0.31786 0.31975 0.32407 0.32638 0.34151 0.34721 0.35742 0.37908 0.38415 0.39275 0.40004 0.40942 0.43682 0.43934 0.44849 0.45685 0.46198 0.46635 0.47920 0.48752 0.49091 0.50467 0.51135 0.51636 0.52958 0.53620 0.54718 0.55024 0.55974 0.56271 0.57370 0.57568 0.58032 0.58575 0.59464 0.60052 0.61103 0.61224 0.61729 0.62430 0.62739 0.64187 0.64773 0.65497 0.65877 0.66244 0.67055 0.67845 0.69133 0.69679 0.70720 0.72104 0.72882 0.92902 0.94185 0.94756 0.95164 0.95945 0.96865 0.97632 0.98313 0.98503 0.99261 0.99977 1.00789 1.01766 1.02121 1.02911 1.03085 1.03423 1.03864 1.04495 1.04922 1.05774 1.06352 1.07255 1.07396 1.07505 1.08066 1.08567 1.08900 1.09612 1.10158 1.10529 1.10974 1.11345 1.11552 1.12251 1.12989 1.13572 1.14144 1.14594 1.15000 1.15682 1.16210 1.17213 1.17306 1.19374 1.21882 1.22434 1.23443 1.25693 1.27071 1.27691 1.27928 1.28561 1.29679 1.29971 1.30936 1.31703 1.32079 1.32683 1.32799 1.33229 1.34188 1.35254 1.35581 1.36163 1.37123 1.38209 1.38570 1.39122 1.39316 1.40030 1.41708 1.42546 1.43089 1.43298 1.44778 1.46759 1.47712 1.48264 1.48786 1.49626 1.51095 1.52378 1.53847 1.54601 1.55559 1.57116 1.57146 1.58076 1.58731 1.59490 1.60012 1.60372 1.61092 1.62060 1.62946 1.63815 1.64779 1.65338 1.67118 1.67892 1.68543 1.69363 1.69852 1.70191 1.72026 1.73592 1.74637 1.74789 1.74958 1.76342 1.76746 1.77241 1.79023 1.80597 1.82052 1.83409 1.85024 1.85643 1.87660 1.90210 1.97021 2.02000 2.02559 2.03892 2.04637 2.05300 2.06045 2.06904 2.08742 2.16827 2.17279 2.21596 2.22501 2.23172 2.26531 2.27715 2.29479 2.30524 2.30833 2.33120 2.34285 2.34958 2.36649 2.36878 2.38859 2.39244 2.40272 2.42886 2.45578 2.47025 2.48659 2.49450 2.53625 2.55708 2.56496 2.58020 2.58802 2.59524 2.60003 2.61788 2.62852 2.66533 2.69326 2.69669 2.70751 2.70917 2.71824 2.74070 2.74487 2.75476 2.76509 2.78801 2.79301 2.80374 2.81804 2.83045 2.83628 2.85308 2.86932 2.89261 2.90197 2.94368 2.96293 3.06909 3.07106 3.08308 3.08954 3.09195 3.09934 3.10112 3.10609 3.10776 3.11731 3.12024 3.12189 3.12582 3.13282 3.13537 3.13920 3.14839 3.15666 3.15984 3.16321 3.16648 3.17168 3.17323 3.17788 3.18853 3.20315 3.21144 3.21655 3.28594 3.29321 3.29724 3.29929 3.29991 3.30848 3.31361 3.31707 3.32065 3.32339 3.32992 3.33394 3.33663 3.34430 3.36273 3.37817 3.52176 3.67021 3.68097 3.69163 3.70692 3.70743 3.71692 3.72301 3.72672 3.73336 3.73892 3.74467 3.75302 3.76458 3.78692 3.86936 3.89035 3.90637 3.90971 3.91398 3.91688 3.92299 3.92899 3.93232 3.93640 3.94758 3.94967 3.95641 3.97411 3.99288 3.99763 4.96973 4.97711 5.00261 5.00810 5.01076 5.01647 5.02381 5.02981 5.03571 5.05665 5.06474 5.06984 5.08347 5.09826 5.21093 5.37110 5.37540 5.39279 5.40775 5.41327 5.43686 5.44932 5.46154 5.47207 5.48655 5.49702 5.51185 5.53232 5.57965 5.59077 5.65023 5.65471 5.65874 5.66268 5.66542 5.67022 5.67895 5.68949 5.69544 5.73244 5.73534 5.74452 5.77954 5.78538 5.84022 49.86184 49.87633 49.88214 49.88634 49.91103 49.91115 49.92506 49.93182 49.93196 49.93633 49.94611 49.94910 49.96442 49.96807 49.99472 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 -0.756837 0.319269 0.411446 -0.907239 0.440610 -0.761198 0.339419 0.499747 0.429708 -0.741266 0.421823 -0.784003 0.410368 -0.647626 0.323126 0.376986 -0.680629 0.465025 0.474572 -0.701633 0.311963 0.386074 -0.730958 0.380544 0.519806 -0.765327 0.408166 0.361677 -0.767484 0.388688 0.392100 -0.715070 0.377959 0.385178 -0.771146 0.458968 0.337943 -0.756411 0.406267 0.353265 -0.766401 0.359163 0.346507 0.409335 0.432503 0.325022 1.00000 -1.66382323e+00 -1.09206255e+00 -4.49535197e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2290 -2.7757 -1.1426 5.1860 -39.8163 -53.6088 -106.0000 -10.5939 -2.1741 -1.9609 26.6587 12.8663 -39.5249 -10.5939 -2.1741 -1.9609 -49.6404 -102.5749 0.5645 -42.5529 57.3094 -18.1623 -90.3901 11.3887 -53.0600 28.7313 -2581.7759 -1431.3572 -1507.0143 -417.0386 163.8372 -12.5936 -77.3583 30.5008 58.5218 -818.3847 -867.8248 -409.0426 -315.4709 -11.3203 -96.1715 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.6721097 4.285E-9 4.635E-6 -1.7522575,5.7817263,-4.0294688,19.6300104,-8.7284487,15.9001913 C01 [X(H31O15)] -0.9300985 1.2806113 1.2876108 0.000005618 0.000006233 -0.000003099 -0.000007256 -0.000003400 -0.000000222 0.000002561 0.000010729 -0.000003902 -0.000014707 -0.000001478 0.000007019 0.000002945 -0.000000596 -0.000007041 -0.000005905 -0.000001094 0.000000821 -0.000002217 -0.000002871 -0.000006161 0.000007397 -0.000005133 0.000002796 -0.000007840 0.000001254 0.000002187 -0.000004880 -0.000002829 0.000009075 -0.000002064 -0.000000909 -0.000001104 -0.000005570 -0.000007998 0.000006352 0.000007666 0.000001199 0.000002450 -0.000004866 0.000000333 0.000002282 0.000003517 -0.000002712 0.000005070 0.000005714 -0.000004594 0.000001296 -0.000002396 0.000004767 0.000002322 0.000000851 0.000000981 0.000002995 0.000006332 0.000004272 -0.000000312 0.000005943 0.000002726 0.000001321 -0.000000256 -0.000001682 0.000004761 0.000006595 0.000001538 0.000006206 -0.000010408 0.000004589 -0.000007298 -0.000001164 0.000000832 -0.000004883 0.000006059 0.000002262 -0.000004837 -0.000001229 0.000001684 0.000002087 0.000005778 -0.000001972 0.000002719 -0.000004360 -0.000001039 0.000004192 0.000001406 -0.000001639 0.000001214 0.000000218 0.000004186 -0.000001037 -0.000007664 -0.000005966 -0.000001173 0.000004745 -0.000004680 -0.000005028 0.000004109 0.000008227 -0.000004193 -0.000002711 -0.000000365 -0.000001930 0.000004767 0.000001329 -0.000006980 0.000001418 -0.000003872 0.000008718 -0.000004217 -0.000002927 0.000002029 -0.000004479 -0.000000815 0.000000153 -0.000000519 -0.000002843 -0.000004917 0.000001838 0.000004086 -0.000007465 0.000011143 0.000002555 0.000000240 0.000001520 0.000005243 -0.000001052 -0.000000207 -0.000001227 -0.000006070 -0.000004292 -0.000001947 -0.000007184 -0.000003349 -0.000004229 -0.000001590 0.000004415 -0.000000210 0.000009174 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7417,.8194,1.0091;.4871,2.6524,4.2299;-1.6331,1.7065,-.0558;1.1025,2.6578,1.0754;.6864,2.7436,1.9648;-1.2509,.1731,3.1866;-1.7088,-.2388,3.93;1.5963,3.4907,.9133;-.5619,-.4765,2.8914;-.1574,2.6776,3.5119;-.5435,1.7739,3.4824;-.9709,2.1458,-.6356;-.2187,2.3741,-.0384;2.5436,4.9725,.5682;2.2269,5.6982,1.1217;-1.2601,-2.3331,-.0753;-.0828,.4701,-2.3081;.6286,-.0597,-1.8027;-.8101,-.217,-2.5476;2.3615,-2.5977,-3.109;2.4091,-2.0537,-3.9051;2.2354,-1.9626,-2.373;-.3772,-2.7583,-.0333;-.299,-3.2366,-.8832;-.4743,1.1572,-1.631;2.4782,.3391,1.1904;2.0652,1.2383,1.1663;3.4042,.4623,1.4319;.6902,-1.5001,2.322;.3804,-2.0086,1.5516;1.3628,-.8845,1.9656;-1.8205,-1.3386,-2.8453;-2.3056,-1.4162,-1.9945;-1.2787,-2.1565,-2.8909;1.5731,-.9959,-.9968;2.0062,-.5121,-.2555;.9183,-1.598,-.5774;-2.8752,-1.5483,-.3117;-2.9356,-.6976,.1827;-3.6623,-2.0574,-.0832;-.176,-3.5843,-2.7117;-.3531,-4.4228,-3.1551;-3.5458,1.2857,1.27;.7415,-3.3248,-2.9585;-2.2614,.6055,1.8453;2.3854,5.2696,-.3374; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OH3O CONF80 water EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7417,.8194,1.0091;.4871,2.6524,4.2299;-1.6331,1.7065,-.0558;1.1025,2.6578,1.0754;.6864,2.7436,1.9648;-1.2509,.1731,3.1866;-1.7088,-.2388,3.93;1.5963,3.4907,.9133;-.5619,-.4765,2.8914;-.1574,2.6776,3.5119;-.5435,1.7739,3.4824;-.9709,2.1458,-.6356;-.2187,2.3741,-.0384;2.5436,4.9725,.5682;2.2269,5.6982,1.1217;-1.2601,-2.3331,-.0753;-.0828,.4701,-2.3081;.6286,-.0597,-1.8027;-.8101,-.217,-2.5476;2.3615,-2.5977,-3.109;2.4091,-2.0537,-3.9051;2.2354,-1.9626,-2.373;-.3772,-2.7583,-.0333;-.299,-3.2366,-.8832;-.4743,1.1572,-1.631;2.4782,.3391,1.1904;2.0652,1.2383,1.1663;3.4042,.4623,1.4319;.6902,-1.5001,2.322;.3804,-2.0086,1.5516;1.3628,-.8845,1.9656;-1.8205,-1.3386,-2.8453;-2.3056,-1.4162,-1.9945;-1.2787,-2.1565,-2.891;1.5731,-.9959,-.9968;2.0062,-.5121,-.2555;.9183,-1.598,-.5774;-2.8752,-1.5483,-.3117;-2.9356,-.6976,.1827;-3.6623,-2.0574,-.0832;-.176,-3.5843,-2.7117;-.3531,-4.4228,-3.1551;-3.5458,1.2857,1.27;.7415,-3.3248,-2.9585;-2.2614,.6055,1.8453;2.3854,5.2696,-.3374; Optimization 14H2OH3O CONF80 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/CONF80/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 3 4 4 4 4 5 6 6 6 6 8 9 10 12 12 14 14 16 16 17 17 17 18 19 20 20 20 22 23 23 24 26 26 26 26 29 29 32 32 33 34 35 35 38 38 41 41 3 39 43 45 10 12 5 8 13 27 10 7 9 11 45 14 29 11 13 25 15 46 23 38 18 19 25 35 32 21 22 44 35 24 37 41 27 28 31 36 30 31 33 34 38 41 36 37 39 40 42 44 1.7748 1.7383 0.9655 0.9877 0.9651 0.9836 0.9857 0.9818 1.7511 1.7176 1.7635 0.9654 0.9919 1.775 1.7341 1.7922 1.7146 0.9832 0.9873 1.4882 0.9661 0.9661 0.9808 1.8112 1.0208 1.0288 1.0411 1.5551 1.5387 0.9654 0.9803 1.782 1.8075 0.9783 1.8222 1.8654 0.9897 0.9648 1.8282 1.743 0.9737 0.979 0.9824 0.9822 1.7815 1.8129 0.9854 0.9834 0.9858 0.9649 0.9649 0.985 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A67 A68 3 3 3 39 39 43 5 5 5 8 8 13 7 7 7 9 9 11 2 2 5 3 3 13 8 8 15 18 18 19 21 21 22 20 16 16 24 23 27 27 27 28 28 31 9 9 30 19 19 33 18 18 18 22 22 36 16 16 16 33 33 39 24 24 24 34 34 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 22 23 23 23 24 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 39 43 45 43 45 45 8 13 27 13 27 27 9 11 45 11 45 45 5 11 11 13 25 25 15 46 46 19 25 25 22 44 44 35 24 37 37 41 28 31 36 31 36 36 30 31 31 33 34 34 22 36 37 36 37 37 33 39 40 39 40 40 34 42 44 42 44 44 102.7449 116.1722 108.2059 117.1952 105.5279 106.3065 106.7007 105.6406 105.1148 114.3313 115.3352 108.8236 106.2132 116.4546 115.1959 111.3068 109.7489 97.8286 109.519 105.1057 101.3017 105.0445 108.8008 107.6968 109.7234 110.3803 104.6142 105.1524 106.4161 109.0433 105.0974 110.1419 94.8165 164.8637 104.2812 110.5581 89.7231 161.4251 106.8926 111.3326 108.0853 124.3971 121.9942 81.9307 110.0045 104.3093 105.0101 102.374 104.7023 104.286 98.6213 111.1744 100.6703 132.4001 103.957 105.8095 82.5464 111.2917 117.8959 115.428 121.5764 106.657 84.8358 126.8941 104.9462 121.829 109.5305 106.5452 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 1 4 4 6 6 4 23 17 17 12 4 26 32 32 26 23 1 20 1 1 4 4 6 6 4 23 17 17 12 4 26 32 32 26 23 1 20 1 3 5 8 9 11 13 16 18 19 25 27 31 33 34 36 37 39 44 45 3 5 8 9 11 13 16 18 19 25 27 31 33 34 36 37 39 44 45 12 10 14 29 10 12 38 35 32 17 26 29 38 41 35 35 38 41 6 12 10 14 29 10 12 38 35 32 17 26 29 38 41 35 35 38 41 6 2 1 28 4 3 6 2 1 1 9 6 1 3 6 1 1 17 2 4 2 1 28 4 3 6 2 1 1 9 6 1 3 6 1 1 17 2 4 -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 -2 178.8413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.4415 178.2229 175.6342 172.2334 176.2331 183.0582 176.0794 180.2826 179.051 172.7277 174.2327 175.3673 170.9566 169.9124 181.2677 171.7575 167.307 175.4587 175.947 175.4127 178.0288 179.896 181.4921 182.2616 175.9799 173.7948 185.0655 182.7142 173.6396 178.1125 190.5391 182.304 183.4097 188.2915 174.2586 179.3856 185.6587 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 3 3 3 39 39 39 43 43 43 39 39 43 43 45 45 3 3 3 43 43 43 45 45 45 8 8 13 13 27 27 5 5 8 8 27 27 5 5 13 13 27 27 5 5 5 8 8 8 13 13 13 7 7 9 9 45 45 7 7 11 11 45 45 3 3 13 13 18 18 25 25 19 19 19 25 25 25 21 21 21 22 22 22 16 16 16 24 24 24 24 24 24 37 37 37 21 44 20 20 20 16 37 23 23 23 27 27 28 28 36 36 27 27 27 28 28 28 31 31 31 19 19 19 34 34 34 19 19 19 33 33 33 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 20 20 22 22 22 23 23 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 32 32 32 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 38 38 38 38 38 38 38 38 38 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 26 26 26 26 26 26 26 26 26 10 10 10 10 10 10 29 29 29 29 29 29 17 17 17 17 32 32 32 32 35 35 35 35 35 35 41 41 41 41 41 41 35 35 35 35 35 35 38 38 38 38 38 38 22 22 35 35 35 24 24 41 41 41 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 7 9 11 7 9 11 7 9 11 13 25 13 25 13 25 16 33 40 16 33 40 16 33 40 2 11 2 11 2 11 3 25 3 25 3 25 15 46 15 46 15 46 28 31 36 28 31 36 28 31 36 2 5 2 5 2 5 30 31 30 31 30 31 18 19 18 19 33 34 33 34 22 36 37 22 36 37 24 34 42 24 34 42 18 22 36 18 22 36 33 39 40 33 39 40 35 35 18 36 37 41 41 34 42 44 9 30 9 30 9 30 18 22 37 18 22 37 18 22 37 16 39 40 16 39 40 24 42 44 24 42 44 173.7261 -66.9004 48.4297 -78.8747 40.4987 155.8289 47.6155 166.9889 -77.6809 -123.531 -9.7347 106.7738 -139.4299 -12.8792 100.9172 70.9477 -17.3096 -158.965 -160.2127 111.53 -30.1255 -40.9335 -129.1908 89.1538 -68.2025 -177.9553 168.7759 59.0231 55.9057 -53.8471 -27.3094 -141.8576 -144.8235 100.6283 84.3651 -30.1831 -20.9876 -136.0883 96.3411 -18.7596 -137.5561 107.3432 -94.5067 45.3286 130.9546 24.202 164.0373 -110.3368 154.2011 -65.9636 19.6623 58.8123 172.3174 -64.7433 48.7617 -178.3078 -64.8028 97.9943 -150.4796 -134.0618 -22.5358 -28.3635 83.1626 -81.1095 31.8075 31.9299 144.8468 79.7882 -28.1359 -33.0132 -140.9373 71.6726 -144.7552 -33.8646 -174.3649 -30.7927 80.0979 -135.4525 -48.7045 87.8201 -29.072 57.6761 -165.7994 -20.0768 -120.3688 96.1401 84.1425 -16.1494 -159.6406 -36.4621 -150.2716 84.5864 57.2739 -56.5356 178.3225 111.6949 -0.6792 -75.2766 155.4386 28.0588 63.9322 -47.2374 -34.166 -160.6279 74.6965 -8.5676 105.5412 122.0956 -123.7957 -114.6117 -0.5029 0.5683 129.8425 -104.5772 -125.5639 3.7103 129.2906 109.7503 -120.9756 4.6047 -73.867 34.7112 169.5978 32.7519 141.3301 -83.7833 74.7774 -155.5395 -28.2926 -30.232 99.451 -133.3021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00023 0.00049 0.00056 0.00069 0.00077 0.00089 0.00095 0.00102 0.00124 0.00141 0.00161 0.00207 0.00233 0.00253 0.00264 0.00284 0.00294 0.00317 0.00329 0.00387 0.00395 0.00436 0.00462 0.00462 0.00485 0.00520 0.00552 0.00572 0.00584 0.00627 0.00639 0.00670 0.00716 0.00722 0.00746 0.00757 0.00810 0.00834 0.00866 0.00929 0.00976 0.00986 0.01020 0.01050 0.01070 0.01085 0.01090 0.01108 0.01155 0.01190 0.01233 0.01239 0.01257 0.01278 0.01305 0.01318 0.01343 0.01356 0.01397 0.01410 0.01416 0.01487 0.01515 0.01560 0.01571 0.01595 0.01671 0.01675 0.01770 0.01778 0.01828 0.01906 0.01962 0.01988 0.02032 0.02085 0.02178 0.02215 0.02289 0.02524 0.02730 0.02831 0.03180 0.03682 0.03748 0.03877 0.04054 0.04114 0.04333 0.04551 0.04723 0.05034 0.05131 0.05279 0.05360 0.05579 0.05908 0.06159 0.07504 0.08165 0.27715 0.28688 0.30073 0.35398 0.37253 0.39608 0.40051 0.40811 0.41926 0.42617 0.43148 0.43833 0.43905 0.44419 0.44739 0.44798 0.45353 0.45830 0.46609 0.46808 0.46918 0.47912 0.52303 0.52611 0.52612 0.52635 0.52660 0.52673 0.52772 0.52781 0.52870 Angle between quadratic step and forces= 73.61 degrees. 1 2 0.00046360 0.00000046 0.00000044 0.00000006 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 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 3.35392 3.28495 1.82449 1.86657 1.82386 1.85879 1.86263 1.85532 3.30907 3.24587 3.33254 1.82434 1.87443 3.35429 3.27705 3.38678 3.24013 1.85795 1.86574 2.81230 1.82572 1.82572 1.85347 3.42271 1.92907 1.94420 1.96732 2.93865 2.90764 1.82432 1.85244 3.36755 3.41568 1.84876 3.44354 3.52509 1.87034 1.82325 3.45470 3.29382 1.84004 1.85007 1.85656 1.85602 3.36652 3.42595 1.86223 1.85843 1.86285 1.82341 1.82342 1.86133 1.79324 2.02759 1.88855 2.04544 1.84181 1.85540 1.86228 1.84378 1.83460 1.99546 2.01298 1.89933 1.85377 2.03252 2.01055 1.94267 1.91548 1.70743 1.91147 1.83444 1.76805 1.83337 1.89893 1.87966 1.91503 1.92650 1.82586 1.83526 1.85731 1.90316 1.83429 1.92234 1.65486 2.87741 1.82005 1.92960 1.56596 2.81740 1.86563 1.94312 1.88644 2.17114 2.12920 1.42996 1.91994 1.82054 1.83277 1.78676 1.82740 1.82013 1.72127 1.94036 1.75703 2.31082 1.81439 1.84672 1.44071 1.94241 2.05767 2.01460 2.12191 1.86152 1.48066 2.21472 1.83166 2.12632 1.91167 1.85956 3.12137 3.02713 3.11058 3.06539 3.00604 3.07585 3.19497 3.07317 3.14652 3.12503 3.01467 3.04093 3.06074 2.98375 2.96553 3.16372 2.99773 2.92006 3.06233 3.07085 3.06153 3.10719 3.13978 3.16764 3.18107 3.07143 3.03329 3.23000 3.18896 3.03058 3.10865 3.32553 3.18181 3.20110 3.28631 3.04139 3.13087 3.24036 3.03209 -1.16763 0.84526 -1.37662 0.70684 2.71973 0.83105 2.91451 -1.35579 -2.15602 -0.16990 1.86355 -2.43351 -0.22478 1.76134 1.23827 -0.30211 -2.77446 -2.79624 1.94657 -0.52579 -0.71442 -2.25480 1.55603 -1.19036 -3.10591 2.94570 1.03015 0.97574 -0.93981 -0.47664 -2.47588 -2.52765 1.75630 1.47245 -0.52679 -0.36630 -2.37519 1.68147 -0.32742 -2.40081 1.87349 -1.64945 0.79113 2.28559 0.42241 2.86299 -1.92574 2.69132 -1.15128 0.34317 1.02647 3.00751 -1.12998 0.85105 -3.11206 -1.13102 1.71032 -2.62636 -2.33982 -0.39332 -0.49504 1.45146 -1.41563 0.55514 0.55728 2.52805 1.39257 -0.49106 -0.57619 -2.45982 1.25092 -2.52646 -0.59105 -3.04324 -0.53743 1.39797 -2.36409 -0.85005 1.53275 -0.50740 1.00664 -2.89375 -0.35041 -2.10083 1.67796 1.46856 -0.28186 -2.78625 -0.63638 -2.62273 1.47631 0.99962 -0.98673 3.11231 1.94944 -0.01185 -1.31382 2.71292 0.48972 1.11583 -0.82445 -0.59631 -2.80349 1.30370 -0.14953 1.84204 2.13097 -2.16064 -2.00035 -0.00878 0.00992 2.26618 -1.82522 -2.19150 0.06476 2.25655 1.91550 -2.11142 0.08037 -1.28922 0.60583 2.96004 0.57163 2.46668 -1.46229 1.30511 -2.71468 -0.49380 -0.52765 1.73575 -2.32656 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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-0.49530 1.45114 -1.41565 0.55510 0.55716 2.52791 1.39260 -0.49106 -0.57619 -2.45985 1.25092 -2.52645 -0.59103 -3.04318 -0.53737 1.39805 -2.36407 -0.85024 1.53308 -0.50750 1.00632 -2.89354 -0.35046 -2.10156 1.67799 1.46851 -0.28259 -2.78623 -0.63633 -2.62232 1.47631 0.99952 -0.98646 3.11217 1.94799 -0.01271 -1.31274 2.71350 0.49093 1.11667 -0.82375 -0.59706 -2.80382 1.30339 -0.14951 1.84190 2.13098 -2.16080 -2.00030 -0.00889 0.01016 2.26689 -1.82498 -2.19134 0.06539 2.25670 1.91559 -2.11087 0.08045 -1.28938 0.60557 2.95937 0.57158 2.46654 -1.46285 1.30529 -2.71507 -0.49371 -0.52745 1.73538 -2.32645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.004789 0.000464 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.357822e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1445.3674010030 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) -0.0481745654 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.915166 0.000000 1.774817 4.874138 0.000000 4.261649 3.214011 3.109275 0.000000 4.045758 2.275700 3.246312 0.985661 0.000000 2.716937 3.202560 3.607024 4.021162 3.442969 0.000000 3.273970 3.642947 4.435884 4.943968 4.300508 0.965398 0.000000 5.095451 3.596231 3.814665 0.981794 1.578492 4.927634 5.825286 0.000000 3.158194 3.561187 3.820870 3.986485 3.575788 0.991908 1.565444 4.930489 0.000000 4.049193 0.965144 3.981130 2.743052 1.763503 2.752186 3.329779 3.238708 3.239942 0.000000 3.443877 1.546845 3.702748 3.047000 2.180866 1.775015 2.368426 3.758505 2.326815 0.983184 0.000000 2.756771 5.104525 0.983631 2.736554 3.141119 4.310372 5.203463 3.286214 4.414022 4.259929 4.156792 0.000000 3.143216 4.335189 1.564116 1.751086 2.229010 4.038626 4.979569 2.333857 4.102115 3.563771 3.586277 0.987305 0.000000 6.736218 4.797948 5.338569 2.773405 3.219836 6.654996 7.519484 1.792206 6.688268 4.607300 5.315413 4.668137 3.840523 0.000000 6.964395 4.686683 5.676259 3.242019 3.437083 6.847388 7.656712 2.305232 7.002623 4.530124 5.352408 5.092621 4.286802 0.966127 0.000000 3.648243 6.814937 4.056861 5.640495 5.807288 4.113562 4.542089 6.561547 3.568773 6.260355 5.480762 4.523030 4.821178 8.261585 8.837125 0.000000 4.265612 6.916127 3.000821 4.199855 4.900852 5.625335 6.485424 4.724554 5.306633 6.225057 5.953302 2.528602 2.965699 5.953345 6.665726 3.772142 0.000000 4.476354 6.615742 3.359487 3.986569 4.696394 5.336668 6.193536 4.573727 4.860636 6.029587 5.715608 2.963865 3.123142 5.883111 6.652861 3.423352 1.020822 0.000000 4.177941 7.473383 3.253645 5.004864 5.600633 5.764369 6.539759 5.613967 5.450899 6.747081 6.355777 3.043693 3.655117 6.919986 7.594577 3.285236 1.028825 1.627760 0.000000 7.394427 9.216071 6.618491 6.834773 7.555041 7.769239 8.466358 7.337114 7.003588 8.832313 8.425919 6.302596 6.387833 8.417939 9.313367 4.731676 4.003378 3.339273 4.005281 0.000000 7.676897 9.592707 6.730190 6.979319 7.774178 8.285330 9.035501 7.390457 7.583333 9.164306 8.828574 6.304731 6.439121 8.330397 9.240920 5.311117 3.889658 3.400947 3.947143 0.965386 0.000000 6.629397 8.243348 5.813452 5.875607 6.585141 6.901034 7.632544 6.398988 6.143848 7.866944 7.481246 5.493375 5.502680 7.539267 8.420280 4.199338 3.360921 2.554989 3.514652 0.980269 1.544624 0.000000 4.413322 6.942470 4.638104 5.722999 5.949367 4.441207 4.881521 6.621269 3.714138 6.493559 5.738375 4.976419 5.134819 8.285975 8.923460 0.980813 3.960221 3.380035 3.601021 4.121379 4.821859 3.596166 0.000000 5.098892 7.838506 5.186398 6.367447 6.696678 5.393994 5.843049 7.216446 4.683458 7.369882 6.650069 5.429792 5.674524 8.807727 9.499024 1.546777 3.977022 3.434953 3.485686 3.527159 4.226729 3.204015 0.978323 0.000000 3.496464 6.124595 2.031208 3.473139 4.098068 4.978063 5.865001 4.025775 4.809262 5.372348 5.150928 1.488203 2.020593 5.338609 5.957809 3.901242 1.041060 1.651232 1.685595 4.932040 4.878037 4.198290 4.229976 4.460423 0.000000 5.245099 4.307443 4.508371 2.698557 3.097045 4.233064 5.036907 3.284366 3.577824 4.219485 4.054939 4.300590 3.595027 4.675392 5.365414 4.766344 4.337689 3.541073 5.009579 5.208021 5.629836 4.249114 4.386918 4.979854 4.165000 0.000000 4.827694 3.725030 3.923020 1.717640 2.191971 4.026553 4.905419 2.314615 3.580244 3.537441 3.529398 3.645381 2.820907 3.811941 4.463108 5.035293 4.156379 3.544538 4.917209 5.751553 6.055959 4.775050 4.834977 5.460279 3.779003 0.989740 0.000000 6.170753 4.597266 5.397683 3.200812 3.588109 4.983274 5.733676 3.564888 4.329146 4.681755 4.637821 5.123493 4.352187 4.672039 5.375564 5.642838 5.113336 4.294062 5.835969 5.574047 5.983627 4.660825 5.178616 5.723229 4.990668 0.964824 1.570170 0.000000 4.345385 4.574374 4.618910 4.360346 4.258781 2.704687 3.151505 5.264425 1.714604 4.425834 3.686213 4.979928 4.626791 6.957412 7.457786 3.200774 5.090886 4.369448 5.254640 5.787344 6.483660 4.964296 2.875777 3.777196 4.903463 2.803612 3.274918 3.465425 0.000000 4.247272 5.376781 4.521037 4.745932 4.779992 3.177114 3.626783 5.668236 2.242818 5.108112 4.346158 4.885570 4.700535 7.374446 7.936633 2.333089 4.610389 3.887348 4.629384 5.098340 5.821821 4.341155 1.909969 2.810285 4.569663 3.169142 3.678252 3.906860 0.973706 0.000000 4.545890 4.289924 4.446834 3.661687 3.690601 3.072620 3.702797 4.505999 2.174418 4.170199 3.605812 4.625455 4.139449 6.136010 6.692572 3.625404 4.710484 3.926746 5.053358 5.448260 6.076731 4.554863 3.245697 4.050888 4.525346 1.828150 2.374482 2.503178 0.979013 1.549304 0.000000 4.512421 8.444655 4.133901 6.315602 6.788716 6.244497 6.864963 7.008903 5.936126 7.701339 7.166473 4.212487 4.922279 8.398024 9.035258 2.996010 2.565067 2.953084 1.538655 4.375412 4.418629 4.130692 3.464970 3.125326 3.084729 6.130364 6.150807 6.988223 5.747308 4.962457 5.786597 0.000000 3.769607 7.943344 3.736640 6.134900 6.475576 5.521078 6.069849 6.910796 5.272194 7.189963 6.578644 4.039259 4.748513 8.420076 8.992795 2.370036 2.932131 3.238275 1.995127 4.941629 5.126901 4.589331 3.060399 2.928362 3.179333 6.009182 6.011770 6.918876 5.254966 4.487804 5.424249 0.982448 0.000000 5.119238 8.772136 4.804837 6.676773 7.172967 6.508786 7.098480 7.391195 6.063986 8.100799 7.523836 4.867291 5.457761 8.797602 9.491457 2.821200 2.944293 3.036224 2.024645 3.673333 3.826103 3.557319 3.056263 2.481460 3.635226 6.082803 6.258414 6.890177 5.610936 4.744549 5.672882 0.982165 1.551150 0.000000 5.092777 6.465880 4.297442 4.226689 4.851924 5.180950 5.968028 4.876367 4.466077 6.067745 5.675808 4.058652 3.935214 6.245990 7.051723 3.265596 2.571127 1.555068 2.948215 2.765629 3.205668 1.807498 2.799610 2.922084 3.038088 2.717604 3.148424 3.373046 3.471011 2.990393 2.971871 3.879622 4.026994 3.614955 0.000000 5.090621 5.695645 4.266870 3.554744 4.155856 4.788135 5.603060 4.190078 4.061921 5.389671 5.069371 4.008982 3.650644 5.572045 6.365018 3.743937 3.088953 2.120474 3.643194 3.552231 3.982293 2.576877 3.282561 3.623672 3.291109 1.743014 2.255827 2.398130 3.058006 2.854561 2.342146 4.694052 4.736377 4.521100 0.985450 0.000000 4.664370 6.431336 4.207282 4.569189 5.036496 4.691480 5.391287 5.345765 3.934636 6.013362 5.476188 4.193831 4.166620 6.864764 7.604890 2.353250 2.876511 1.987891 2.962532 3.080758 3.674744 2.256473 1.822240 2.064084 3.261958 3.051412 3.521418 3.802860 2.910018 2.233992 2.678332 3.565382 3.526301 3.239025 0.983437 1.570451 0.000000 2.714448 7.041107 3.493126 5.952888 6.023970 4.223683 4.589965 6.847398 4.093918 6.313875 5.555978 4.168549 4.745176 8.523939 8.977644 1.811219 3.982050 4.088444 3.322059 6.029012 6.410280 5.526136 2.789562 3.132703 3.850217 5.871785 5.861494 6.820067 4.432979 3.779231 4.856698 2.752361 1.781488 3.093723 4.534521 4.990465 3.803115 0.000000 1.738321 6.270345 2.744629 5.325525 5.304417 3.552407 3.969670 6.214011 3.608399 5.494931 4.766367 3.551595 4.106762 7.894256 8.272815 2.355617 3.963042 4.129390 3.493281 6.519545 6.864010 5.905096 3.292190 3.812383 3.575943 5.603527 5.451879 6.564943 4.285731 3.819456 4.657237 3.289842 2.377721 3.784289 4.669943 4.964615 4.029992 0.985778 0.000000 3.211994 7.616000 4.276204 6.802873 6.793850 4.634830 4.819745 7.709007 4.578261 6.901488 6.092597 5.021496 5.612412 9.399861 9.812518 2.418037 4.914417 5.035829 4.194712 6.762671 7.174200 6.327297 3.359432 3.652712 4.784646 6.713574 6.725163 7.653782 5.004061 4.361002 5.552074 3.396811 2.430014 3.684403 5.419530 5.877911 4.630061 0.964907 1.564641 0.000000 6.310320 9.355379 6.096714 7.412224 7.915617 7.075589 7.593094 8.144873 6.418940 8.828724 8.198362 6.146210 6.530810 9.558921 10.326440 3.113082 4.075509 3.727842 3.430472 2.751422 3.232606 2.925660 2.810093 1.865399 4.872236 6.137232 6.581788 6.809024 5.516609 4.579152 5.615569 2.786692 3.122521 1.812935 3.563789 4.498209 3.114235 4.146230 4.932159 4.625466 0.000000 7.108273 10.261774 6.986646 8.375647 8.868639 7.883294 8.339296 9.109191 7.223434 9.741902 9.082564 7.062298 7.478677 10.513115 11.286446 3.830764 4.973041 4.672237 4.274029 3.271428 3.715474 3.655744 3.537931 2.563574 5.785681 7.041073 7.521387 7.682608 6.295233 5.340407 6.456481 3.429597 3.768172 2.462300 4.484717 5.409995 4.029995 4.765440 5.629216 5.097370 0.964910 0.000000 0.965476 5.185918 2.365101 4.850515 4.529978 3.190260 3.574162 5.606393 3.825990 4.294826 3.761235 3.316840 3.737204 7.153082 7.267586 4.486691 5.045882 5.355144 4.931178 8.315819 8.567079 7.566040 5.300246 5.969021 4.226935 6.098496 5.612232 7.000511 5.178019 5.132899 5.411862 5.176826 4.415400 5.856799 6.045468 6.031934 5.626464 3.314033 2.342638 3.608473 7.136317 7.897025 0.000000 6.711869 9.352283 6.275223 7.224548 7.814596 7.346263 7.935972 7.885007 6.635768 8.871508 8.314661 6.185075 6.475068 9.193992 10.013465 3.647271 3.937448 3.465477 3.497865 1.782030 2.300520 2.104735 3.182636 2.323284 4.829950 5.801239 6.291895 6.380243 5.587139 4.712129 5.530640 3.243762 3.722485 2.334706 3.156543 4.100860 2.946661 4.821035 5.503688 5.409960 0.984975 1.562858 7.584099 0.000000 0.987746 4.175005 2.284961 4.015005 3.643576 1.734141 2.316170 4.906641 2.270147 3.390928 2.645083 3.192559 3.293734 6.617353 6.826745 3.650613 4.692019 4.701300 4.698957 7.495077 7.870946 6.679039 4.288882 5.104633 3.947479 4.792052 4.425047 5.682462 3.656952 3.728108 3.920392 5.096619 4.339745 5.570107 5.034396 4.886153 4.564565 3.109353 2.217367 3.573916 6.532218 7.343715 1.563108 6.895019 0.000000 6.921282 5.595864 5.377995 3.234709 3.816692 7.184443 8.081849 2.313309 7.220088 5.291621 5.948867 4.594818 3.905709 0.966128 1.528992 8.435624 5.745526 5.799571 6.723037 8.341264 8.146189 7.514729 8.495381 8.936445 5.173345 5.162624 4.314571 5.222875 7.468312 7.782120 6.649970 8.224809 8.333783 8.665647 6.352280 5.794725 7.026674 8.611492 8.011883 9.503946 9.517916 10.458613 7.323600 9.134354 6.936170 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:-.8877,-2.5605,-1.3828;-4.6938,-1.0859,1.3555;-1.0862,-.8792,-1.9156;-2.8729,1.0317,-.2351;-3.4235,.258,.0293;-1.8882,-2.6155,1.1426;-1.9538,-3.4767,1.5741;-3.4942,1.7335,-.5273;-1.2887,-2.0662,1.7106;-4.1963,-1.2415,.5432;-3.4177,-1.7752,.8179;-1.1675,.073,-2.1485;-1.8055,.4437,-1.4926;-4.574,3.0674,-1.0437;-5.4379,2.7111,-1.289;2.0538,-1.6003,.5499;1.0449,1.2258,-1.7358;1.0638,1.4153,-.7329;1.8243,.575,-1.9013;3.6234,2.8528,.8587;3.6702,3.4381,.0924;2.6958,2.5364,.8819;2.248,-1.0065,1.306;3.1272,-.6311,1.0984;.1465,.7351,-1.9256;-1.2978,1.5064,1.9041;-1.9366,1.4107,1.1542;-1.6608,2.1744,2.4981;-.3025,-1.0108,2.6345;.6029,-1.0021,2.2763;-.6588,-.1188,2.4449;3.0174,-.3899,-2.0157;2.6276,-1.2424,-1.7216;3.6177,-.132,-1.2824;1.1906,1.5382,.8121;.3062,1.6391,1.2349;1.4958,.6322,1.0424;1.7892,-2.6032,-.9349;.8295,-2.6869,-1.144;2.1538,-3.4965,-.9472;4.489,.3146,.2434;5.4392,.1806,.3447;-1.3075,-3.2339,-1.9328;4.3148,1.2601,.4574;-1.2869,-2.6484,-.4836;-4.2402,3.4764,-1.8528; 0.3467998 0.2006806 0.1766490 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= 1.36D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67210966243 -1147.67210966 1 1.143713739710e+03 -5.584262164831e+03 1.847540234111e+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. 14101 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287318. 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= 6.42D+01 1.32D+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= 2.14D+00 1.25D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 2.02D-02 9.96D-03. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 5.15D-05 4.24D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 8.20D-08 1.75D-05. 74 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 9.04D-11 5.05D-07. 4 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 6.16D-14 2.36D-08. 1 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 5.66D-17 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 769 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.357 -0.396 166.390 -0.207 1.966 158.066 158.889 -0.185 155.064 -0.480 1.491 146.586 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17989S Tue Nov 5 15:41:30 2024 -19.16835 -19.14017 -19.13538 -19.13345 -19.13262 -19.13184 -19.13180 -19.13162 -19.12765 -19.12569 -19.12569 -19.12435 -19.12227 -19.12202 -19.12113 -1.07375 -1.03466 -1.03090 -1.03024 -1.02723 -1.02227 -1.01997 -1.01932 -1.01432 -1.01195 -1.00882 -1.00557 -1.00257 -0.99911 -0.99738 -0.56999 -0.56421 -0.55255 -0.54963 -0.54756 -0.54233 -0.54153 -0.54079 -0.53942 -0.53652 -0.53612 -0.53445 -0.53426 -0.53073 -0.52985 -0.52022 -0.45729 -0.44767 -0.44072 -0.43337 -0.42061 -0.41950 -0.41181 -0.40531 -0.40371 -0.39853 -0.39663 -0.38796 -0.38323 -0.37940 -0.36893 -0.33852 -0.33600 -0.33483 -0.33350 -0.33265 -0.33203 -0.33137 -0.32998 -0.32831 -0.32650 -0.32576 -0.32465 -0.32211 -0.32093 -0.00399 0.01809 0.02625 0.03888 0.05015 0.05371 0.06376 0.07399 0.07617 0.08201 0.09256 0.10146 0.10658 0.10964 0.11216 0.11463 0.12196 0.12334 0.12954 0.13399 0.13860 0.14275 0.14741 0.14969 0.15869 0.16007 0.16415 0.16817 0.17006 0.17774 0.17893 0.18404 0.18502 0.18970 0.19042 0.19527 0.20049 0.20239 0.20616 0.21071 0.21782 0.21957 0.22232 0.22523 0.22931 0.23581 0.23686 0.24102 0.24571 0.25224 0.25437 0.26038 0.26501 0.26773 0.27020 0.27417 0.27657 0.27799 0.28152 0.28298 0.28558 0.28745 0.29039 0.29568 0.30055 0.30421 0.30549 0.30792 0.31240 0.31786 0.31975 0.32407 0.32638 0.34151 0.34721 0.35742 0.37908 0.38415 0.39275 0.40004 0.40942 0.43682 0.43934 0.44849 0.45685 0.46198 0.46635 0.47920 0.48752 0.49091 0.50467 0.51135 0.51636 0.52958 0.53620 0.54718 0.55024 0.55974 0.56271 0.57370 0.57568 0.58032 0.58575 0.59464 0.60052 0.61103 0.61224 0.61729 0.62430 0.62739 0.64187 0.64773 0.65497 0.65877 0.66244 0.67055 0.67845 0.69133 0.69679 0.70720 0.72104 0.72882 0.92902 0.94185 0.94756 0.95164 0.95945 0.96865 0.97632 0.98313 0.98503 0.99261 0.99977 1.00789 1.01766 1.02121 1.02911 1.03085 1.03423 1.03864 1.04495 1.04922 1.05774 1.06352 1.07255 1.07396 1.07505 1.08066 1.08567 1.08900 1.09612 1.10158 1.10529 1.10974 1.11345 1.11552 1.12251 1.12989 1.13572 1.14144 1.14594 1.15000 1.15682 1.16210 1.17213 1.17306 1.19374 1.21882 1.22434 1.23443 1.25693 1.27071 1.27691 1.27928 1.28561 1.29679 1.29971 1.30936 1.31703 1.32079 1.32683 1.32799 1.33229 1.34188 1.35254 1.35581 1.36163 1.37123 1.38209 1.38570 1.39122 1.39316 1.40030 1.41708 1.42546 1.43089 1.43298 1.44778 1.46759 1.47712 1.48264 1.48786 1.49626 1.51095 1.52378 1.53847 1.54601 1.55559 1.57116 1.57146 1.58076 1.58731 1.59490 1.60012 1.60372 1.61092 1.62060 1.62946 1.63815 1.64779 1.65338 1.67118 1.67892 1.68543 1.69363 1.69852 1.70191 1.72026 1.73592 1.74637 1.74789 1.74958 1.76342 1.76746 1.77241 1.79023 1.80597 1.82052 1.83409 1.85024 1.85643 1.87660 1.90210 1.97022 2.02000 2.02559 2.03892 2.04637 2.05300 2.06045 2.06904 2.08742 2.16827 2.17279 2.21596 2.22501 2.23172 2.26531 2.27715 2.29479 2.30524 2.30833 2.33120 2.34285 2.34958 2.36649 2.36878 2.38859 2.39244 2.40272 2.42886 2.45578 2.47025 2.48659 2.49450 2.53625 2.55708 2.56496 2.58020 2.58802 2.59524 2.60003 2.61788 2.62852 2.66533 2.69326 2.69669 2.70751 2.70917 2.71824 2.74070 2.74487 2.75476 2.76509 2.78801 2.79301 2.80374 2.81804 2.83045 2.83628 2.85308 2.86932 2.89261 2.90197 2.94368 2.96293 3.06909 3.07106 3.08308 3.08954 3.09195 3.09934 3.10112 3.10609 3.10776 3.11731 3.12024 3.12189 3.12582 3.13282 3.13537 3.13920 3.14839 3.15666 3.15984 3.16321 3.16648 3.17168 3.17323 3.17788 3.18853 3.20315 3.21144 3.21655 3.28594 3.29321 3.29724 3.29929 3.29991 3.30848 3.31361 3.31707 3.32065 3.32339 3.32992 3.33395 3.33663 3.34430 3.36273 3.37817 3.52176 3.67021 3.68097 3.69163 3.70692 3.70743 3.71692 3.72302 3.72672 3.73336 3.73892 3.74467 3.75302 3.76458 3.78692 3.86936 3.89035 3.90637 3.90971 3.91398 3.91688 3.92299 3.92900 3.93232 3.93640 3.94758 3.94967 3.95641 3.97411 3.99288 3.99763 4.96973 4.97711 5.00261 5.00810 5.01076 5.01647 5.02381 5.02981 5.03571 5.05665 5.06475 5.06985 5.08347 5.09826 5.21093 5.37110 5.37540 5.39279 5.40775 5.41327 5.43686 5.44932 5.46154 5.47207 5.48656 5.49702 5.51185 5.53232 5.57965 5.59077 5.65023 5.65471 5.65874 5.66269 5.66542 5.67022 5.67895 5.68949 5.69544 5.73244 5.73534 5.74452 5.77954 5.78538 5.84022 49.86184 49.87633 49.88214 49.88634 49.91103 49.91115 49.92506 49.93182 49.93196 49.93633 49.94611 49.94910 49.96442 49.96807 49.99472 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 -0.756836 0.319269 0.411446 -0.907239 0.440610 -0.761197 0.339419 0.499747 0.429708 -0.741266 0.421822 -0.784003 0.410368 -0.647626 0.323126 0.376985 -0.680627 0.465024 0.474571 -0.701633 0.311963 0.386074 -0.730958 0.380544 0.519806 -0.765326 0.408166 0.361677 -0.767484 0.388688 0.392100 -0.715070 0.377959 0.385178 -0.771145 0.458967 0.337942 -0.756411 0.406267 0.353265 -0.766400 0.359163 0.346507 0.409335 0.432502 0.325022 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 0.022173 0.033118 0.007929 -0.000175 0.037811 0.000521 0.778774 -0.003596 0.026572 0.004517 0.013305 0.048067 0.025764 0.003121 0.002098 1.00000 -1.66382296e+00 -1.09206152e+00 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF80/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 CONF80 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1445.3674010030 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) -0.0481745654 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.915166 0.000000 1.774817 4.874138 0.000000 4.261649 3.214011 3.109275 0.000000 4.045758 2.275700 3.246312 0.985661 0.000000 2.716937 3.202560 3.607024 4.021162 3.442969 0.000000 3.273970 3.642947 4.435884 4.943968 4.300508 0.965398 0.000000 5.095451 3.596231 3.814665 0.981794 1.578492 4.927634 5.825286 0.000000 3.158194 3.561187 3.820870 3.986485 3.575788 0.991908 1.565444 4.930489 0.000000 4.049193 0.965144 3.981130 2.743052 1.763503 2.752186 3.329779 3.238708 3.239942 0.000000 3.443877 1.546845 3.702748 3.047000 2.180866 1.775015 2.368426 3.758505 2.326815 0.983184 0.000000 2.756771 5.104525 0.983631 2.736554 3.141119 4.310372 5.203463 3.286214 4.414022 4.259929 4.156792 0.000000 3.143216 4.335189 1.564116 1.751086 2.229010 4.038626 4.979569 2.333857 4.102115 3.563771 3.586277 0.987305 0.000000 6.736218 4.797948 5.338569 2.773405 3.219836 6.654996 7.519484 1.792206 6.688268 4.607300 5.315413 4.668137 3.840523 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0.3467998 0.2006806 0.1766490 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= 1.36D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67210966252 -1147.67210966 1 1.143713812717e+03 -5.584262183292e+03 1.847540179566e+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. PT216.600S Tue Nov 5 15:41:58 2024 -19.16835 -19.14017 -19.13538 -19.13345 -19.13262 -19.13185 -19.13180 -19.13162 -19.12765 -19.12569 -19.12569 -19.12435 -19.12226 -19.12202 -19.12113 -1.07375 -1.03467 -1.03090 -1.03024 -1.02723 -1.02227 -1.01997 -1.01932 -1.01432 -1.01195 -1.00882 -1.00557 -1.00257 -0.99911 -0.99738 -0.56999 -0.56421 -0.55255 -0.54963 -0.54756 -0.54233 -0.54153 -0.54079 -0.53942 -0.53652 -0.53612 -0.53445 -0.53426 -0.53073 -0.52985 -0.52022 -0.45729 -0.44767 -0.44072 -0.43337 -0.42061 -0.41950 -0.41181 -0.40531 -0.40371 -0.39853 -0.39663 -0.38796 -0.38323 -0.37940 -0.36893 -0.33852 -0.33600 -0.33483 -0.33350 -0.33265 -0.33203 -0.33137 -0.32998 -0.32831 -0.32650 -0.32576 -0.32465 -0.32211 -0.32093 -0.00399 0.01809 0.02625 0.03888 0.05015 0.05371 0.06376 0.07399 0.07617 0.08201 0.09256 0.10146 0.10658 0.10964 0.11216 0.11463 0.12196 0.12334 0.12954 0.13399 0.13860 0.14275 0.14741 0.14969 0.15869 0.16007 0.16415 0.16817 0.17006 0.17774 0.17893 0.18404 0.18502 0.18970 0.19042 0.19527 0.20049 0.20239 0.20616 0.21071 0.21782 0.21957 0.22232 0.22523 0.22931 0.23581 0.23686 0.24102 0.24571 0.25224 0.25437 0.26038 0.26501 0.26773 0.27020 0.27417 0.27657 0.27799 0.28152 0.28298 0.28558 0.28745 0.29039 0.29568 0.30055 0.30421 0.30549 0.30792 0.31240 0.31786 0.31975 0.32407 0.32638 0.34151 0.34721 0.35742 0.37908 0.38415 0.39275 0.40004 0.40942 0.43682 0.43934 0.44849 0.45685 0.46198 0.46635 0.47920 0.48752 0.49091 0.50467 0.51135 0.51636 0.52958 0.53620 0.54718 0.55024 0.55974 0.56271 0.57370 0.57568 0.58032 0.58575 0.59464 0.60052 0.61103 0.61224 0.61729 0.62430 0.62739 0.64187 0.64773 0.65497 0.65877 0.66244 0.67055 0.67845 0.69133 0.69679 0.70720 0.72104 0.72882 0.92902 0.94185 0.94756 0.95164 0.95945 0.96865 0.97632 0.98313 0.98503 0.99261 0.99977 1.00789 1.01766 1.02121 1.02911 1.03085 1.03423 1.03864 1.04495 1.04922 1.05774 1.06352 1.07255 1.07396 1.07505 1.08066 1.08567 1.08900 1.09612 1.10158 1.10529 1.10974 1.11345 1.11552 1.12251 1.12989 1.13572 1.14144 1.14594 1.15000 1.15682 1.16210 1.17213 1.17306 1.19374 1.21882 1.22434 1.23443 1.25693 1.27071 1.27691 1.27928 1.28561 1.29679 1.29971 1.30936 1.31703 1.32079 1.32683 1.32799 1.33229 1.34188 1.35254 1.35581 1.36163 1.37123 1.38209 1.38570 1.39122 1.39316 1.40030 1.41708 1.42546 1.43089 1.43298 1.44778 1.46759 1.47712 1.48264 1.48786 1.49626 1.51095 1.52378 1.53847 1.54601 1.55559 1.57116 1.57146 1.58076 1.58731 1.59490 1.60012 1.60372 1.61092 1.62060 1.62946 1.63815 1.64779 1.65338 1.67118 1.67892 1.68543 1.69363 1.69852 1.70191 1.72026 1.73592 1.74637 1.74789 1.74958 1.76342 1.76746 1.77241 1.79023 1.80597 1.82052 1.83409 1.85024 1.85643 1.87660 1.90210 1.97021 2.02000 2.02559 2.03892 2.04637 2.05300 2.06045 2.06904 2.08742 2.16827 2.17279 2.21596 2.22501 2.23172 2.26531 2.27715 2.29479 2.30524 2.30833 2.33120 2.34285 2.34958 2.36649 2.36878 2.38859 2.39244 2.40271 2.42886 2.45578 2.47025 2.48659 2.49450 2.53625 2.55708 2.56496 2.58020 2.58802 2.59524 2.60003 2.61788 2.62852 2.66533 2.69326 2.69669 2.70751 2.70917 2.71824 2.74070 2.74487 2.75476 2.76509 2.78801 2.79301 2.80374 2.81804 2.83045 2.83628 2.85308 2.86932 2.89261 2.90197 2.94368 2.96293 3.06909 3.07106 3.08308 3.08954 3.09194 3.09934 3.10112 3.10609 3.10776 3.11731 3.12024 3.12189 3.12582 3.13282 3.13537 3.13920 3.14839 3.15666 3.15984 3.16321 3.16648 3.17168 3.17323 3.17788 3.18853 3.20315 3.21144 3.21655 3.28594 3.29321 3.29724 3.29929 3.29991 3.30848 3.31361 3.31707 3.32065 3.32339 3.32992 3.33394 3.33663 3.34430 3.36273 3.37817 3.52176 3.67021 3.68097 3.69163 3.70692 3.70743 3.71692 3.72301 3.72672 3.73336 3.73892 3.74467 3.75302 3.76458 3.78692 3.86936 3.89035 3.90637 3.90971 3.91398 3.91688 3.92299 3.92899 3.93232 3.93640 3.94758 3.94967 3.95641 3.97411 3.99288 3.99763 4.96973 4.97711 5.00261 5.00810 5.01076 5.01647 5.02381 5.02981 5.03571 5.05665 5.06474 5.06984 5.08347 5.09826 5.21093 5.37110 5.37540 5.39278 5.40775 5.41327 5.43686 5.44932 5.46154 5.47207 5.48655 5.49702 5.51185 5.53232 5.57965 5.59077 5.65023 5.65471 5.65874 5.66268 5.66542 5.67022 5.67895 5.68949 5.69544 5.73244 5.73534 5.74452 5.77954 5.78538 5.84022 49.86184 49.87633 49.88214 49.88634 49.91103 49.91115 49.92506 49.93182 49.93196 49.93633 49.94611 49.94910 49.96442 49.96807 49.99472 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 -0.756837 0.319269 0.411446 -0.907238 0.440610 -0.761198 0.339419 0.499747 0.429708 -0.741267 0.421823 -0.784003 0.410368 -0.647627 0.323126 0.376986 -0.680629 0.465025 0.474572 -0.701633 0.311963 0.386074 -0.730958 0.380544 0.519807 -0.765327 0.408166 0.361677 -0.767484 0.388688 0.392100 -0.715070 0.377959 0.385178 -0.771146 0.458968 0.337943 -0.756411 0.406267 0.353265 -0.766401 0.359163 0.346508 0.409335 0.432503 0.325022 1.00000 -4.2290 -2.7757 -1.1426 5.1860 -39.8163 -53.6087 -105.9999 -10.5939 -2.1741 -1.9609 26.6587 12.8663 -39.5249 -10.5939 -2.1741 -1.9609 -49.6403 -102.5749 0.5646 -42.5529 57.3094 -18.1622 -90.3901 11.3887 -53.0600 28.7313 -2581.7753 -1431.3567 -1507.0141 -417.0385 163.8372 -12.5935 -77.3583 30.5008 58.5218 -818.3845 -867.8246 -409.0425 -315.4709 -11.3203 -96.1715 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF80 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6721097 RMSD=5.915e-09 Dipole=-0.9300987,1.280611,1.287611 Quadrupole=-1.7522575,5.7817256,-4.0294681,19.6300088,-8.7284497,15.900192 PG=C01 [X(H31O15)] 0 -2.7416923405 0.8194236422 1.0090718191 0 0.4871169728 2.6524034149 4.2299152492 0 -1.6330519152 1.7065138299 -0.0558048792 0 1.1024663783 2.6578193677 1.0753661551 0 0.6864471078 2.7436388325 1.9647985698 0 -1.2509358841 0.1730782233 3.1865996129 0 -1.7087782668 -0.238821799 3.9300453143 0 1.5963411653 3.4907376964 0.9133367729 0 -0.5618853922 -0.4765027574 2.8914124388 0 -0.1573570203 2.6776301465 3.5119187601 0 -0.5435213633 1.7739400734 3.4823749816 0 -0.9709349242 2.145751812 -0.6356335391 0 -0.2186654015 2.3740951345 -0.0383726182 0 2.543607148 4.9724753648 0.568164382 0 2.2269470785 5.6982278992 1.1217090518 0 -1.2600730959 -2.3331181886 -0.0753457397 0 -0.0827726955 0.4700736345 -2.3080870453 0 0.6285868076 -0.0596844364 -1.8027135491 0 -0.8101445381 -0.2169672298 -2.5476415993 0 2.3615124813 -2.5976768556 -3.1089713448 0 2.409111585 -2.0537173002 -3.905094811 0 2.2353543237 -1.9625931654 -2.3729827174 0 -0.3771951079 -2.7582739641 -0.033348761 0 -0.2990148065 -3.2366162719 -0.8831677168 0 -0.4742985797 1.1571696658 -1.6310251499 0 2.4782214555 0.3391417107 1.1904428521 0 2.0652264379 1.2382738522 1.1663128748 0 3.4041948284 0.4623347221 1.4318598189 0 0.6902468627 -1.5001323564 2.3220151708 0 0.3803527036 -2.0086143296 1.5516164071 0 1.3628201909 -0.8844532297 1.965574173 0 -1.8205164831 -1.3385664494 -2.8453359944 0 -2.3055950574 -1.416227678 -1.9945294336 0 -1.2787078932 -2.1564970187 -2.8909496671 0 1.5731222925 -0.9959070279 -0.9967502096 0 2.0061916893 -0.5120927699 -0.2554772957 0 0.9183013542 -1.5979917086 -0.5774020712 0 -2.8751965938 -1.5482531475 -0.3117275134 0 -2.9355723509 -0.6975571657 0.1826700631 0 -3.6623286766 -2.0574211636 -0.0832174883 0 -0.1760175629 -3.5843245281 -2.7117416625 0 -0.3530595862 -4.4228369549 -3.1551430868 0 -3.545847034 1.2856702526 1.2700190911 0 0.7415383233 -3.3247821156 -2.9585285394 0 -2.2614005995 0.6055207577 1.8452577563 0 2.3853704002 5.2696322928 -0.3374082497 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7417,.8194,1.0091;.4871,2.6524,4.2299;-1.6331,1.7065,-.0558;1.1025,2.6578,1.0754;.6864,2.7436,1.9648;-1.2509,.1731,3.1866;-1.7088,-.2388,3.93;1.5963,3.4907,.9133;-.5619,-.4765,2.8914;-.1574,2.6776,3.5119;-.5435,1.7739,3.4824;-.9709,2.1458,-.6356;-.2187,2.3741,-.0384;2.5436,4.9725,.5682;2.2269,5.6982,1.1217;-1.2601,-2.3331,-.0753;-.0828,.4701,-2.3081;.6286,-.0597,-1.8027;-.8101,-.217,-2.5476;2.3615,-2.5977,-3.109;2.4091,-2.0537,-3.9051;2.2354,-1.9626,-2.373;-.3772,-2.7583,-.0333;-.299,-3.2366,-.8832;-.4743,1.1572,-1.631;2.4782,.3391,1.1904;2.0652,1.2383,1.1663;3.4042,.4623,1.4319;.6902,-1.5001,2.322;.3804,-2.0086,1.5516;1.3628,-.8845,1.9656;-1.8205,-1.3386,-2.8453;-2.3056,-1.4162,-1.9945;-1.2787,-2.1565,-2.891;1.5731,-.9959,-.9968;2.0062,-.5121,-.2555;.9183,-1.598,-.5774;-2.8752,-1.5483,-.3117;-2.9356,-.6976,.1827;-3.6623,-2.0574,-.0832;-.176,-3.5843,-2.7117;-.3531,-4.4228,-3.1551;-3.5458,1.2857,1.27;.7415,-3.3248,-2.9585;-2.2614,.6055,1.8453;2.3854,5.2696,-.3374; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF80/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 CONF80 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1445.3674010030 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) -0.0481745654 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.915166 0.000000 1.774817 4.874138 0.000000 4.261649 3.214011 3.109275 0.000000 4.045758 2.275700 3.246312 0.985661 0.000000 2.716937 3.202560 3.607024 4.021162 3.442969 0.000000 3.273970 3.642947 4.435884 4.943968 4.300508 0.965398 0.000000 5.095451 3.596231 3.814665 0.981794 1.578492 4.927634 5.825286 0.000000 3.158194 3.561187 3.820870 3.986485 3.575788 0.991908 1.565444 4.930489 0.000000 4.049193 0.965144 3.981130 2.743052 1.763503 2.752186 3.329779 3.238708 3.239942 0.000000 3.443877 1.546845 3.702748 3.047000 2.180866 1.775015 2.368426 3.758505 2.326815 0.983184 0.000000 2.756771 5.104525 0.983631 2.736554 3.141119 4.310372 5.203463 3.286214 4.414022 4.259929 4.156792 0.000000 3.143216 4.335189 1.564116 1.751086 2.229010 4.038626 4.979569 2.333857 4.102115 3.563771 3.586277 0.987305 0.000000 6.736218 4.797948 5.338569 2.773405 3.219836 6.654996 7.519484 1.792206 6.688268 4.607300 5.315413 4.668137 3.840523 0.000000 6.964395 4.686683 5.676259 3.242019 3.437083 6.847388 7.656712 2.305232 7.002623 4.530124 5.352408 5.092621 4.286802 0.966127 0.000000 3.648243 6.814937 4.056861 5.640495 5.807288 4.113562 4.542089 6.561547 3.568773 6.260355 5.480762 4.523030 4.821178 8.261585 8.837125 0.000000 4.265612 6.916127 3.000821 4.199855 4.900852 5.625335 6.485424 4.724554 5.306633 6.225057 5.953302 2.528602 2.965699 5.953345 6.665726 3.772142 0.000000 4.476354 6.615742 3.359487 3.986569 4.696394 5.336668 6.193536 4.573727 4.860636 6.029587 5.715608 2.963865 3.123142 5.883111 6.652861 3.423352 1.020822 0.000000 4.177941 7.473383 3.253645 5.004864 5.600633 5.764369 6.539759 5.613967 5.450899 6.747081 6.355777 3.043693 3.655117 6.919986 7.594577 3.285236 1.028825 1.627760 0.000000 7.394427 9.216071 6.618491 6.834773 7.555041 7.769239 8.466358 7.337114 7.003588 8.832313 8.425919 6.302596 6.387833 8.417939 9.313367 4.731676 4.003378 3.339273 4.005281 0.000000 7.676897 9.592707 6.730190 6.979319 7.774178 8.285330 9.035501 7.390457 7.583333 9.164306 8.828574 6.304731 6.439121 8.330397 9.240920 5.311117 3.889658 3.400947 3.947143 0.965386 0.000000 6.629397 8.243348 5.813452 5.875607 6.585141 6.901034 7.632544 6.398988 6.143848 7.866944 7.481246 5.493375 5.502680 7.539267 8.420280 4.199338 3.360921 2.554989 3.514652 0.980269 1.544624 0.000000 4.413322 6.942470 4.638104 5.722999 5.949367 4.441207 4.881521 6.621269 3.714138 6.493559 5.738375 4.976419 5.134819 8.285975 8.923460 0.980813 3.960221 3.380035 3.601021 4.121379 4.821859 3.596166 0.000000 5.098892 7.838506 5.186398 6.367447 6.696678 5.393994 5.843049 7.216446 4.683458 7.369882 6.650069 5.429792 5.674524 8.807727 9.499024 1.546777 3.977022 3.434953 3.485686 3.527159 4.226729 3.204015 0.978323 0.000000 3.496464 6.124595 2.031208 3.473139 4.098068 4.978063 5.865001 4.025775 4.809262 5.372348 5.150928 1.488203 2.020593 5.338609 5.957809 3.901242 1.041060 1.651232 1.685595 4.932040 4.878037 4.198290 4.229976 4.460423 0.000000 5.245099 4.307443 4.508371 2.698557 3.097045 4.233064 5.036907 3.284366 3.577824 4.219485 4.054939 4.300590 3.595027 4.675392 5.365414 4.766344 4.337689 3.541073 5.009579 5.208021 5.629836 4.249114 4.386918 4.979854 4.165000 0.000000 4.827694 3.725030 3.923020 1.717640 2.191971 4.026553 4.905419 2.314615 3.580244 3.537441 3.529398 3.645381 2.820907 3.811941 4.463108 5.035293 4.156379 3.544538 4.917209 5.751553 6.055959 4.775050 4.834977 5.460279 3.779003 0.989740 0.000000 6.170753 4.597266 5.397683 3.200812 3.588109 4.983274 5.733676 3.564888 4.329146 4.681755 4.637821 5.123493 4.352187 4.672039 5.375564 5.642838 5.113336 4.294062 5.835969 5.574047 5.983627 4.660825 5.178616 5.723229 4.990668 0.964824 1.570170 0.000000 4.345385 4.574374 4.618910 4.360346 4.258781 2.704687 3.151505 5.264425 1.714604 4.425834 3.686213 4.979928 4.626791 6.957412 7.457786 3.200774 5.090886 4.369448 5.254640 5.787344 6.483660 4.964296 2.875777 3.777196 4.903463 2.803612 3.274918 3.465425 0.000000 4.247272 5.376781 4.521037 4.745932 4.779992 3.177114 3.626783 5.668236 2.242818 5.108112 4.346158 4.885570 4.700535 7.374446 7.936633 2.333089 4.610389 3.887348 4.629384 5.098340 5.821821 4.341155 1.909969 2.810285 4.569663 3.169142 3.678252 3.906860 0.973706 0.000000 4.545890 4.289924 4.446834 3.661687 3.690601 3.072620 3.702797 4.505999 2.174418 4.170199 3.605812 4.625455 4.139449 6.136010 6.692572 3.625404 4.710484 3.926746 5.053358 5.448260 6.076731 4.554863 3.245697 4.050888 4.525346 1.828150 2.374482 2.503178 0.979013 1.549304 0.000000 4.512421 8.444655 4.133901 6.315602 6.788716 6.244497 6.864963 7.008903 5.936126 7.701339 7.166473 4.212487 4.922279 8.398024 9.035258 2.996010 2.565067 2.953084 1.538655 4.375412 4.418629 4.130692 3.464970 3.125326 3.084729 6.130364 6.150807 6.988223 5.747308 4.962457 5.786597 0.000000 3.769607 7.943344 3.736640 6.134900 6.475576 5.521078 6.069849 6.910796 5.272194 7.189963 6.578644 4.039259 4.748513 8.420076 8.992795 2.370036 2.932131 3.238275 1.995127 4.941629 5.126901 4.589331 3.060399 2.928362 3.179333 6.009182 6.011770 6.918876 5.254966 4.487804 5.424249 0.982448 0.000000 5.119238 8.772136 4.804837 6.676773 7.172967 6.508786 7.098480 7.391195 6.063986 8.100799 7.523836 4.867291 5.457761 8.797602 9.491457 2.821200 2.944293 3.036224 2.024645 3.673333 3.826103 3.557319 3.056263 2.481460 3.635226 6.082803 6.258414 6.890177 5.610936 4.744549 5.672882 0.982165 1.551150 0.000000 5.092777 6.465880 4.297442 4.226689 4.851924 5.180950 5.968028 4.876367 4.466077 6.067745 5.675808 4.058652 3.935214 6.245990 7.051723 3.265596 2.571127 1.555068 2.948215 2.765629 3.205668 1.807498 2.799610 2.922084 3.038088 2.717604 3.148424 3.373046 3.471011 2.990393 2.971871 3.879622 4.026994 3.614955 0.000000 5.090621 5.695645 4.266870 3.554744 4.155856 4.788135 5.603060 4.190078 4.061921 5.389671 5.069371 4.008982 3.650644 5.572045 6.365018 3.743937 3.088953 2.120474 3.643194 3.552231 3.982293 2.576877 3.282561 3.623672 3.291109 1.743014 2.255827 2.398130 3.058006 2.854561 2.342146 4.694052 4.736377 4.521100 0.985450 0.000000 4.664370 6.431336 4.207282 4.569189 5.036496 4.691480 5.391287 5.345765 3.934636 6.013362 5.476188 4.193831 4.166620 6.864764 7.604890 2.353250 2.876511 1.987891 2.962532 3.080758 3.674744 2.256473 1.822240 2.064084 3.261958 3.051412 3.521418 3.802860 2.910018 2.233992 2.678332 3.565382 3.526301 3.239025 0.983437 1.570451 0.000000 2.714448 7.041107 3.493126 5.952888 6.023970 4.223683 4.589965 6.847398 4.093918 6.313875 5.555978 4.168549 4.745176 8.523939 8.977644 1.811219 3.982050 4.088444 3.322059 6.029012 6.410280 5.526136 2.789562 3.132703 3.850217 5.871785 5.861494 6.820067 4.432979 3.779231 4.856698 2.752361 1.781488 3.093723 4.534521 4.990465 3.803115 0.000000 1.738321 6.270345 2.744629 5.325525 5.304417 3.552407 3.969670 6.214011 3.608399 5.494931 4.766367 3.551595 4.106762 7.894256 8.272815 2.355617 3.963042 4.129390 3.493281 6.519545 6.864010 5.905096 3.292190 3.812383 3.575943 5.603527 5.451879 6.564943 4.285731 3.819456 4.657237 3.289842 2.377721 3.784289 4.669943 4.964615 4.029992 0.985778 0.000000 3.211994 7.616000 4.276204 6.802873 6.793850 4.634830 4.819745 7.709007 4.578261 6.901488 6.092597 5.021496 5.612412 9.399861 9.812518 2.418037 4.914417 5.035829 4.194712 6.762671 7.174200 6.327297 3.359432 3.652712 4.784646 6.713574 6.725163 7.653782 5.004061 4.361002 5.552074 3.396811 2.430014 3.684403 5.419530 5.877911 4.630061 0.964907 1.564641 0.000000 6.310320 9.355379 6.096714 7.412224 7.915617 7.075589 7.593094 8.144873 6.418940 8.828724 8.198362 6.146210 6.530810 9.558921 10.326440 3.113082 4.075509 3.727842 3.430472 2.751422 3.232606 2.925660 2.810093 1.865399 4.872236 6.137232 6.581788 6.809024 5.516609 4.579152 5.615569 2.786692 3.122521 1.812935 3.563789 4.498209 3.114235 4.146230 4.932159 4.625466 0.000000 7.108273 10.261774 6.986646 8.375647 8.868639 7.883294 8.339296 9.109191 7.223434 9.741902 9.082564 7.062298 7.478677 10.513115 11.286446 3.830764 4.973041 4.672237 4.274029 3.271428 3.715474 3.655744 3.537931 2.563574 5.785681 7.041073 7.521387 7.682608 6.295233 5.340407 6.456481 3.429597 3.768172 2.462300 4.484717 5.409995 4.029995 4.765440 5.629216 5.097370 0.964910 0.000000 0.965476 5.185918 2.365101 4.850515 4.529978 3.190260 3.574162 5.606393 3.825990 4.294826 3.761235 3.316840 3.737204 7.153082 7.267586 4.486691 5.045882 5.355144 4.931178 8.315819 8.567079 7.566040 5.300246 5.969021 4.226935 6.098496 5.612232 7.000511 5.178019 5.132899 5.411862 5.176826 4.415400 5.856799 6.045468 6.031934 5.626464 3.314033 2.342638 3.608473 7.136317 7.897025 0.000000 6.711869 9.352283 6.275223 7.224548 7.814596 7.346263 7.935972 7.885007 6.635768 8.871508 8.314661 6.185075 6.475068 9.193992 10.013465 3.647271 3.937448 3.465477 3.497865 1.782030 2.300520 2.104735 3.182636 2.323284 4.829950 5.801239 6.291895 6.380243 5.587139 4.712129 5.530640 3.243762 3.722485 2.334706 3.156543 4.100860 2.946661 4.821035 5.503688 5.409960 0.984975 1.562858 7.584099 0.000000 0.987746 4.175005 2.284961 4.015005 3.643576 1.734141 2.316170 4.906641 2.270147 3.390928 2.645083 3.192559 3.293734 6.617353 6.826745 3.650613 4.692019 4.701300 4.698957 7.495077 7.870946 6.679039 4.288882 5.104633 3.947479 4.792052 4.425047 5.682462 3.656952 3.728108 3.920392 5.096619 4.339745 5.570107 5.034396 4.886153 4.564565 3.109353 2.217367 3.573916 6.532218 7.343715 1.563108 6.895019 0.000000 6.921282 5.595864 5.377995 3.234709 3.816692 7.184443 8.081849 2.313309 7.220088 5.291621 5.948867 4.594818 3.905709 0.966128 1.528992 8.435624 5.745526 5.799571 6.723037 8.341264 8.146189 7.514729 8.495381 8.936445 5.173345 5.162624 4.314571 5.222875 7.468312 7.782120 6.649970 8.224809 8.333783 8.665647 6.352280 5.794725 7.026674 8.611492 8.011883 9.503946 9.517916 10.458613 7.323600 9.134354 6.936170 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:-.8877,-2.5605,-1.3828;-4.6938,-1.0859,1.3555;-1.0862,-.8792,-1.9156;-2.8729,1.0317,-.2351;-3.4235,.258,.0293;-1.8882,-2.6155,1.1426;-1.9538,-3.4767,1.5741;-3.4942,1.7335,-.5273;-1.2887,-2.0662,1.7106;-4.1963,-1.2415,.5432;-3.4177,-1.7752,.8179;-1.1675,.073,-2.1485;-1.8055,.4437,-1.4926;-4.574,3.0674,-1.0437;-5.4379,2.7111,-1.289;2.0538,-1.6003,.5499;1.0449,1.2258,-1.7358;1.0638,1.4153,-.7329;1.8243,.575,-1.9013;3.6234,2.8528,.8587;3.6702,3.4381,.0924;2.6958,2.5364,.8819;2.248,-1.0065,1.306;3.1272,-.6311,1.0984;.1465,.7351,-1.9256;-1.2978,1.5064,1.9041;-1.9366,1.4107,1.1542;-1.6608,2.1744,2.4981;-.3025,-1.0108,2.6345;.6029,-1.0021,2.2763;-.6588,-.1188,2.4449;3.0174,-.3899,-2.0157;2.6276,-1.2424,-1.7216;3.6177,-.132,-1.2824;1.1906,1.5382,.8121;.3062,1.6391,1.2349;1.4958,.6322,1.0424;1.7892,-2.6032,-.9349;.8295,-2.6869,-1.144;2.1538,-3.4965,-.9472;4.489,.3146,.2434;5.4392,.1806,.3447;-1.3075,-3.2339,-1.9328;4.3148,1.2601,.4574;-1.2869,-2.6484,-.4836;-4.2402,3.4764,-1.8528; 0.3467998 0.2006806 0.1766490 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= 1.36D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67210966252 -1147.67210966 1 1.143713812717e+03 -5.584262183292e+03 1.847540179566e+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. PT13692.800S Tue Nov 5 16:14:38 2024 -19.16835 -19.14017 -19.13538 -19.13345 -19.13262 -19.13185 -19.13180 -19.13162 -19.12765 -19.12569 -19.12569 -19.12435 -19.12226 -19.12202 -19.12113 -1.07375 -1.03467 -1.03090 -1.03024 -1.02723 -1.02227 -1.01997 -1.01932 -1.01432 -1.01195 -1.00882 -1.00557 -1.00257 -0.99911 -0.99738 -0.56999 -0.56421 -0.55255 -0.54963 -0.54756 -0.54233 -0.54153 -0.54079 -0.53942 -0.53652 -0.53612 -0.53445 -0.53426 -0.53073 -0.52985 -0.52022 -0.45729 -0.44767 -0.44072 -0.43337 -0.42061 -0.41950 -0.41181 -0.40531 -0.40371 -0.39853 -0.39663 -0.38796 -0.38323 -0.37940 -0.36893 -0.33852 -0.33600 -0.33483 -0.33350 -0.33265 -0.33203 -0.33137 -0.32998 -0.32831 -0.32650 -0.32576 -0.32465 -0.32211 -0.32093 -0.00399 0.01809 0.02625 0.03888 0.05015 0.05371 0.06376 0.07399 0.07617 0.08201 0.09256 0.10146 0.10658 0.10964 0.11216 0.11463 0.12196 0.12334 0.12954 0.13399 0.13860 0.14275 0.14741 0.14969 0.15869 0.16007 0.16415 0.16817 0.17006 0.17774 0.17893 0.18404 0.18502 0.18970 0.19042 0.19527 0.20049 0.20239 0.20616 0.21071 0.21782 0.21957 0.22232 0.22523 0.22931 0.23581 0.23686 0.24102 0.24571 0.25224 0.25437 0.26038 0.26501 0.26773 0.27020 0.27417 0.27657 0.27799 0.28152 0.28298 0.28558 0.28745 0.29039 0.29568 0.30055 0.30421 0.30549 0.30792 0.31240 0.31786 0.31975 0.32407 0.32638 0.34151 0.34721 0.35742 0.37908 0.38415 0.39275 0.40004 0.40942 0.43682 0.43934 0.44849 0.45685 0.46198 0.46635 0.47920 0.48752 0.49091 0.50467 0.51135 0.51636 0.52958 0.53620 0.54718 0.55024 0.55974 0.56271 0.57370 0.57568 0.58032 0.58575 0.59464 0.60052 0.61103 0.61224 0.61729 0.62430 0.62739 0.64187 0.64773 0.65497 0.65877 0.66244 0.67055 0.67845 0.69133 0.69679 0.70720 0.72104 0.72882 0.92902 0.94185 0.94756 0.95164 0.95945 0.96865 0.97632 0.98313 0.98503 0.99261 0.99977 1.00789 1.01766 1.02121 1.02911 1.03085 1.03423 1.03864 1.04495 1.04922 1.05774 1.06352 1.07255 1.07396 1.07505 1.08066 1.08567 1.08900 1.09612 1.10158 1.10529 1.10974 1.11345 1.11552 1.12251 1.12989 1.13572 1.14144 1.14594 1.15000 1.15682 1.16210 1.17213 1.17306 1.19374 1.21882 1.22434 1.23443 1.25693 1.27071 1.27691 1.27928 1.28561 1.29679 1.29971 1.30936 1.31703 1.32079 1.32683 1.32799 1.33229 1.34188 1.35254 1.35581 1.36163 1.37123 1.38209 1.38570 1.39122 1.39316 1.40030 1.41708 1.42546 1.43089 1.43298 1.44778 1.46759 1.47712 1.48264 1.48786 1.49626 1.51095 1.52378 1.53847 1.54601 1.55559 1.57116 1.57146 1.58076 1.58731 1.59490 1.60012 1.60372 1.61092 1.62060 1.62946 1.63815 1.64779 1.65338 1.67118 1.67892 1.68543 1.69363 1.69852 1.70191 1.72026 1.73592 1.74637 1.74789 1.74958 1.76342 1.76746 1.77241 1.79023 1.80597 1.82052 1.83409 1.85024 1.85643 1.87660 1.90210 1.97021 2.02000 2.02559 2.03892 2.04637 2.05300 2.06045 2.06904 2.08742 2.16827 2.17279 2.21596 2.22501 2.23172 2.26531 2.27715 2.29479 2.30524 2.30833 2.33120 2.34285 2.34958 2.36649 2.36878 2.38859 2.39244 2.40271 2.42886 2.45578 2.47025 2.48659 2.49450 2.53625 2.55708 2.56496 2.58020 2.58802 2.59524 2.60003 2.61788 2.62852 2.66533 2.69326 2.69669 2.70751 2.70917 2.71824 2.74070 2.74487 2.75476 2.76509 2.78801 2.79301 2.80374 2.81804 2.83045 2.83628 2.85308 2.86932 2.89261 2.90197 2.94368 2.96293 3.06909 3.07106 3.08308 3.08954 3.09194 3.09934 3.10112 3.10609 3.10776 3.11731 3.12024 3.12189 3.12582 3.13282 3.13537 3.13920 3.14839 3.15666 3.15984 3.16321 3.16648 3.17168 3.17323 3.17788 3.18853 3.20315 3.21144 3.21655 3.28594 3.29321 3.29724 3.29929 3.29991 3.30848 3.31361 3.31707 3.32065 3.32339 3.32992 3.33394 3.33663 3.34430 3.36273 3.37817 3.52176 3.67021 3.68097 3.69163 3.70692 3.70743 3.71692 3.72301 3.72672 3.73336 3.73892 3.74467 3.75302 3.76458 3.78692 3.86936 3.89035 3.90637 3.90971 3.91398 3.91688 3.92299 3.92899 3.93232 3.93640 3.94758 3.94967 3.95641 3.97411 3.99288 3.99763 4.96973 4.97711 5.00261 5.00810 5.01076 5.01647 5.02381 5.02981 5.03571 5.05665 5.06474 5.06984 5.08347 5.09826 5.21093 5.37110 5.37540 5.39278 5.40775 5.41327 5.43686 5.44932 5.46154 5.47207 5.48655 5.49702 5.51185 5.53232 5.57965 5.59077 5.65023 5.65471 5.65874 5.66268 5.66542 5.67022 5.67895 5.68949 5.69544 5.73244 5.73534 5.74452 5.77954 5.78538 5.84022 49.86184 49.87633 49.88214 49.88634 49.91103 49.91115 49.92506 49.93182 49.93196 49.93633 49.94611 49.94910 49.96442 49.96807 49.99472 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 -0.756837 0.319269 0.411446 -0.907238 0.440610 -0.761198 0.339419 0.499747 0.429708 -0.741267 0.421823 -0.784003 0.410368 -0.647627 0.323126 0.376986 -0.680629 0.465025 0.474572 -0.701633 0.311963 0.386074 -0.730958 0.380544 0.519807 -0.765327 0.408166 0.361677 -0.767484 0.388688 0.392100 -0.715070 0.377959 0.385178 -0.771146 0.458968 0.337943 -0.756411 0.406267 0.353265 -0.766401 0.359163 0.346508 0.409335 0.432503 0.325022 1.00000 -4.2290 -2.7757 -1.1426 5.1860 -39.8163 -53.6087 -105.9999 -10.5939 -2.1741 -1.9609 26.6587 12.8663 -39.5249 -10.5939 -2.1741 -1.9609 -49.6403 -102.5749 0.5646 -42.5529 57.3094 -18.1622 -90.3901 11.3887 -53.0600 28.7313 -2581.7753 -1431.3567 -1507.0141 -417.0385 163.8372 -12.5935 -77.3583 30.5008 58.5218 -818.3845 -867.8246 -409.0425 -315.4709 -11.3203 -96.1715 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3OCONF80 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6721097 RMSD=5.915e-09 Dipole=-0.9300987,1.280611,1.287611 Quadrupole=-1.7522575,5.7817256,-4.0294681,19.6300088,-8.7284497,15.900192 PG=C01 [X(H31O15)] 0 -2.7416923405 0.8194236422 1.0090718191 0 0.4871169728 2.6524034149 4.2299152492 0 -1.6330519152 1.7065138299 -0.0558048792 0 1.1024663783 2.6578193677 1.0753661551 0 0.6864471078 2.7436388325 1.9647985698 0 -1.2509358841 0.1730782233 3.1865996129 0 -1.7087782668 -0.238821799 3.9300453143 0 1.5963411653 3.4907376964 0.9133367729 0 -0.5618853922 -0.4765027574 2.8914124388 0 -0.1573570203 2.6776301465 3.5119187601 0 -0.5435213633 1.7739400734 3.4823749816 0 -0.9709349242 2.145751812 -0.6356335391 0 -0.2186654015 2.3740951345 -0.0383726182 0 2.543607148 4.9724753648 0.568164382 0 2.2269470785 5.6982278992 1.1217090518 0 -1.2600730959 -2.3331181886 -0.0753457397 0 -0.0827726955 0.4700736345 -2.3080870453 0 0.6285868076 -0.0596844364 -1.8027135491 0 -0.8101445381 -0.2169672298 -2.5476415993 0 2.3615124813 -2.5976768556 -3.1089713448 0 2.409111585 -2.0537173002 -3.905094811 0 2.2353543237 -1.9625931654 -2.3729827174 0 -0.3771951079 -2.7582739641 -0.033348761 0 -0.2990148065 -3.2366162719 -0.8831677168 0 -0.4742985797 1.1571696658 -1.6310251499 0 2.4782214555 0.3391417107 1.1904428521 0 2.0652264379 1.2382738522 1.1663128748 0 3.4041948284 0.4623347221 1.4318598189 0 0.6902468627 -1.5001323564 2.3220151708 0 0.3803527036 -2.0086143296 1.5516164071 0 1.3628201909 -0.8844532297 1.965574173 0 -1.8205164831 -1.3385664494 -2.8453359944 0 -2.3055950574 -1.416227678 -1.9945294336 0 -1.2787078932 -2.1564970187 -2.8909496671 0 1.5731222925 -0.9959070279 -0.9967502096 0 2.0061916893 -0.5120927699 -0.2554772957 0 0.9183013542 -1.5979917086 -0.5774020712 0 -2.8751965938 -1.5482531475 -0.3117275134 0 -2.9355723509 -0.6975571657 0.1826700631 0 -3.6623286766 -2.0574211636 -0.0832174883 0 -0.1760175629 -3.5843245281 -2.7117416625 0 -0.3530595862 -4.4228369549 -3.1551430868 0 -3.545847034 1.2856702526 1.2700190911 0 0.7415383233 -3.3247821156 -2.9585285394 0 -2.2614005995 0.6055207577 1.8452577563 0 2.3853704002 5.2696322928 -0.3374082497 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7417,.8194,1.0091;.4871,2.6524,4.2299;-1.6331,1.7065,-.0558;1.1025,2.6578,1.0754;.6864,2.7436,1.9648;-1.2509,.1731,3.1866;-1.7088,-.2388,3.93;1.5963,3.4907,.9133;-.5619,-.4765,2.8914;-.1574,2.6776,3.5119;-.5435,1.7739,3.4824;-.9709,2.1458,-.6356;-.2187,2.3741,-.0384;2.5436,4.9725,.5682;2.2269,5.6982,1.1217;-1.2601,-2.3331,-.0753;-.0828,.4701,-2.3081;.6286,-.0597,-1.8027;-.8101,-.217,-2.5476;2.3615,-2.5977,-3.109;2.4091,-2.0537,-3.9051;2.2354,-1.9626,-2.373;-.3772,-2.7583,-.0333;-.299,-3.2366,-.8832;-.4743,1.1572,-1.631;2.4782,.3391,1.1904;2.0652,1.2383,1.1663;3.4042,.4623,1.4319;.6902,-1.5001,2.322;.3804,-2.0086,1.5516;1.3628,-.8845,1.9656;-1.8205,-1.3386,-2.8453;-2.3056,-1.4162,-1.9945;-1.2787,-2.1565,-2.891;1.5731,-.9959,-.9968;2.0062,-.5121,-.2555;.9183,-1.598,-.5774;-2.8752,-1.5483,-.3117;-2.9356,-.6976,.1827;-3.6623,-2.0574,-.0832;-.176,-3.5843,-2.7117;-.3531,-4.4228,-3.1551;-3.5458,1.2857,1.27;.7415,-3.3248,-2.9585;-2.2614,.6055,1.8453;2.3854,5.2696,-.3374; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF80/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 CONF80 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 954 A 864 A 864 1211 954 75 75 1445.3674010030 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) -0.0481745654 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.915166 0.000000 1.774817 4.874138 0.000000 4.261649 3.214011 3.109275 0.000000 4.045758 2.275700 3.246312 0.985661 0.000000 2.716937 3.202560 3.607024 4.021162 3.442969 0.000000 3.273970 3.642947 4.435884 4.943968 4.300508 0.965398 0.000000 5.095451 3.596231 3.814665 0.981794 1.578492 4.927634 5.825286 0.000000 3.158194 3.561187 3.820870 3.986485 3.575788 0.991908 1.565444 4.930489 0.000000 4.049193 0.965144 3.981130 2.743052 1.763503 2.752186 3.329779 3.238708 3.239942 0.000000 3.443877 1.546845 3.702748 3.047000 2.180866 1.775015 2.368426 3.758505 2.326815 0.983184 0.000000 2.756771 5.104525 0.983631 2.736554 3.141119 4.310372 5.203463 3.286214 4.414022 4.259929 4.156792 0.000000 3.143216 4.335189 1.564116 1.751086 2.229010 4.038626 4.979569 2.333857 4.102115 3.563771 3.586277 0.987305 0.000000 6.736218 4.797948 5.338569 2.773405 3.219836 6.654996 7.519484 1.792206 6.688268 4.607300 5.315413 4.668137 3.840523 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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:-.8877,-2.5605,-1.3828;-4.6938,-1.0859,1.3555;-1.0862,-.8792,-1.9156;-2.8729,1.0317,-.2351;-3.4235,.258,.0293;-1.8882,-2.6155,1.1426;-1.9538,-3.4767,1.5741;-3.4942,1.7335,-.5273;-1.2887,-2.0662,1.7106;-4.1963,-1.2415,.5432;-3.4177,-1.7752,.8179;-1.1675,.073,-2.1485;-1.8055,.4437,-1.4926;-4.574,3.0674,-1.0437;-5.4379,2.7111,-1.289;2.0538,-1.6003,.5499;1.0449,1.2258,-1.7358;1.0638,1.4153,-.7329;1.8243,.575,-1.9013;3.6234,2.8528,.8587;3.6702,3.4381,.0924;2.6958,2.5364,.8819;2.248,-1.0065,1.306;3.1272,-.6311,1.0984;.1465,.7351,-1.9256;-1.2978,1.5064,1.9041;-1.9366,1.4107,1.1542;-1.6608,2.1744,2.4981;-.3025,-1.0108,2.6345;.6029,-1.0021,2.2763;-.6588,-.1188,2.4449;3.0174,-.3899,-2.0157;2.6276,-1.2424,-1.7216;3.6177,-.132,-1.2824;1.1906,1.5382,.8121;.3062,1.6391,1.2349;1.4958,.6322,1.0424;1.7892,-2.6032,-.9349;.8295,-2.6869,-1.144;2.1538,-3.4965,-.9472;4.489,.3146,.2434;5.4392,.1806,.3447;-1.3075,-3.2339,-1.9328;4.3148,1.2601,.4574;-1.2869,-2.6484,-.4836;-4.2402,3.4764,-1.8528; 0.3467998 0.2006806 0.1766490 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 864 RedAO= T EigKep= 7.17D-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= 928 928 928 928 928 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68421160298 -1147.71161588874 -0.027404285755 -1147.71171297659 -0.000097087851 -1147.71173054326 -0.000017566669 -1147.71173974723 -0.000009203972 -1147.71173982666 -0.000000079429 -1147.71173986559 -0.000000038934 -1147.71173986576 -0.000000000171 -1147.71173986586 -0.000000000098 -1147.71173987 9 1.143616574934e+03 -5.584498454559e+03 1.847834058412e+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. PT4102.600S Tue Nov 5 16:23:13 2024 -19.16795 -19.13990 -19.13517 -19.13316 -19.13243 -19.13158 -19.13153 -19.13146 -19.12760 -19.12562 -19.12557 -19.12437 -19.12203 -19.12192 -19.12111 -1.07283 -1.03394 -1.03012 -1.02935 -1.02637 -1.02150 -1.01913 -1.01849 -1.01344 -1.01106 -1.00791 -1.00466 -1.00169 -0.99823 -0.99654 -0.56902 -0.56330 -0.55160 -0.54876 -0.54666 -0.54149 -0.54050 -0.53982 -0.53855 -0.53556 -0.53522 -0.53362 -0.53335 -0.52982 -0.52885 -0.51928 -0.45731 -0.44764 -0.44075 -0.43336 -0.42069 -0.41967 -0.41205 -0.40541 -0.40378 -0.39857 -0.39669 -0.38815 -0.38322 -0.37952 -0.36907 -0.33877 -0.33626 -0.33510 -0.33383 -0.33294 -0.33234 -0.33166 -0.33023 -0.32853 -0.32681 -0.32602 -0.32491 -0.32237 -0.32113 -0.00497 0.01697 0.02486 0.03742 0.04857 0.05229 0.06229 0.07221 0.07454 0.08064 0.09128 0.10027 0.10514 0.10817 0.11071 0.11321 0.12067 0.12249 0.12804 0.13260 0.13724 0.14151 0.14608 0.14816 0.15683 0.15748 0.16270 0.16611 0.16810 0.17583 0.17686 0.18104 0.18336 0.18715 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1.57721 1.57788 1.58498 1.59288 1.60353 1.61192 1.62321 1.63177 1.63353 1.64172 1.64275 1.66141 1.66867 1.66942 1.68857 1.69596 1.70310 1.70885 1.72907 1.74836 1.75903 1.76586 1.77432 1.77886 1.80571 1.81002 1.82933 1.83593 1.84710 1.85857 1.89221 1.89868 1.90339 1.91476 1.92983 1.94591 1.96764 1.98718 2.00941 2.01727 2.05378 2.07584 2.08656 2.10739 2.12610 2.13942 2.16268 2.17292 2.19623 2.20364 2.22659 2.23764 2.24215 2.25512 2.26341 2.27589 2.29174 2.30332 2.31343 2.34277 2.35338 2.36313 2.39651 2.40495 2.43058 2.44249 2.67932 2.69728 2.71724 2.72740 2.73227 2.74487 2.76080 2.76486 2.78017 2.78860 2.79378 2.80105 2.80861 2.82324 2.84111 2.85386 2.86630 2.87509 2.88665 2.89761 2.90971 2.92564 2.93754 2.96052 2.96372 2.98150 3.00185 3.01640 3.05334 3.07648 3.08463 3.10656 3.11720 3.13208 3.14205 3.15133 3.15221 3.16776 3.18621 3.19664 3.20183 3.21198 3.22107 3.22246 3.23793 3.24167 3.25628 3.26913 3.28092 3.29165 3.30640 3.30831 3.32132 3.32500 3.33182 3.33527 3.33774 3.34370 3.34628 3.35333 3.35924 3.36970 3.37326 3.37744 3.38138 3.39093 3.39754 3.40522 3.41637 3.42171 3.42457 3.43280 3.43665 3.44075 3.44782 3.46021 3.46530 3.47580 3.48410 3.48501 3.48723 3.49550 3.49925 3.50267 3.50582 3.51309 3.51961 3.52597 3.53250 3.53922 3.55558 3.56115 3.56844 3.57539 3.57721 3.58070 3.59626 3.60161 3.61198 3.61683 3.63274 3.63793 3.64532 3.65605 3.65938 3.67372 3.69075 3.80284 3.81412 3.83712 3.84250 3.85446 3.85976 3.88793 3.89740 3.92566 3.95691 3.97309 3.98019 3.99929 4.00719 4.01043 4.01780 4.02628 4.03740 4.03793 4.04440 4.05169 4.06679 4.07188 4.07505 4.10360 4.11102 4.13510 4.14385 4.15316 4.16418 4.17054 4.17600 4.18850 4.19548 4.19994 4.20467 4.21770 4.22340 4.22782 4.23871 4.24823 4.25529 4.26297 4.28428 4.29814 4.30475 4.32669 4.33847 4.34474 4.35095 4.36553 4.37916 4.39238 4.39567 4.40874 4.42316 4.44776 4.45798 4.46858 4.48001 4.51569 4.55981 4.64017 4.64244 4.64661 4.65242 4.65348 4.65711 4.66582 4.67675 4.69786 4.72621 4.73749 4.76077 4.78830 4.79323 4.82331 4.83265 4.84169 4.84970 4.86254 4.86392 4.86622 4.87203 4.89060 4.89809 4.90019 4.91035 4.93809 4.95089 4.95767 5.01795 5.03900 5.04606 5.04794 5.05690 5.06889 5.08317 5.09065 5.10469 5.11963 5.14781 5.14831 5.15830 5.16975 5.17129 5.18415 5.19168 5.19830 5.21065 5.21549 5.21911 5.22089 5.24058 5.24946 5.25993 5.27547 5.27991 5.28782 5.29386 5.29577 5.30535 5.31479 5.31654 5.32438 5.33151 5.33582 5.34237 5.35007 5.35235 5.35497 5.36229 5.36647 5.37178 5.37484 5.37856 5.38229 5.39239 5.39840 5.40542 5.41071 5.41903 5.42381 5.43245 5.43449 5.43553 5.44172 5.45268 5.45574 5.46016 5.46269 5.47855 5.48172 5.48464 5.48986 5.49354 5.50201 5.50728 5.52547 5.52980 5.54521 5.55152 5.55620 5.56304 5.56794 5.56960 5.57403 5.57756 5.58140 5.58440 5.58570 5.58813 5.59397 5.59679 5.60048 5.61079 5.61968 5.62206 5.63329 5.63959 5.65010 5.66358 5.67042 5.68119 5.69266 5.70254 5.70899 5.71635 5.72050 5.72907 5.74673 5.75996 5.76192 5.76660 5.77693 5.78452 5.79418 5.79864 5.83341 5.85772 5.86717 5.88457 5.90060 5.91868 5.92153 5.93924 5.95288 5.97122 5.99784 6.01318 6.03524 6.72923 6.79264 6.92120 6.93758 6.94094 6.95712 6.96167 6.96932 6.97805 6.98478 6.98860 6.99074 6.99579 7.00243 7.00814 7.01422 7.02031 7.03650 7.04297 7.04965 7.05293 7.05577 7.07763 7.09383 7.09685 7.10515 7.12037 7.12480 7.16142 7.16346 7.18668 14.36329 14.37310 14.37386 14.37927 14.38242 14.38441 14.38690 14.38851 14.39382 14.39580 14.39982 14.40389 14.40643 14.40740 14.41196 14.41482 14.41976 14.42423 14.42542 14.43016 14.43239 14.43628 14.44130 14.44326 14.44629 14.45079 14.45504 14.45638 14.45901 14.46310 14.46608 14.47030 14.47286 14.48007 14.48728 14.49201 14.49545 14.49884 14.50597 14.51192 14.52100 14.52681 14.54659 14.55474 14.56877 14.64224 14.66647 14.67196 14.67290 14.67628 14.67888 14.68319 14.68782 14.69162 14.69177 14.69659 14.71127 14.71885 14.72481 14.83756 14.89606 15.04375 15.04905 15.05251 15.05470 15.05834 15.05923 15.06021 15.06521 15.06659 15.06759 15.06834 15.07389 15.07823 15.13670 49.96235 50.00811 50.01736 50.02102 50.02640 50.03432 50.03633 50.04854 50.05459 50.05839 50.08503 50.09498 50.10055 50.12931 50.14794 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 -0.808274 0.296263 0.487689 -0.980119 0.493430 -0.813313 0.302050 0.521149 0.517632 -0.809782 0.497608 -0.978772 0.499412 -0.616658 0.299685 0.416777 -0.897503 0.591354 0.584742 -0.761087 0.286902 0.442381 -0.804518 0.379012 0.656963 -0.785972 0.485044 0.310427 -0.832486 0.386791 0.430853 -0.851486 0.438908 0.417362 -0.907291 0.483509 0.469717 -0.765386 0.464904 0.300926 -0.731219 0.313379 0.307001 0.451759 0.510159 0.300079 1.00000 -4.0754 -2.6185 -1.1951 4.9894 -39.5365 -53.3442 -104.3765 -10.2727 -2.1169 -1.7410 26.2159 12.4082 -38.6241 -10.2727 -2.1169 -1.7410 -46.5310 -99.6730 -0.2164 -41.6302 57.3632 -17.0469 -86.8263 11.1465 -51.4353 27.6481 -2575.9245 -1430.9754 -1485.9025 -401.9738 160.9648 -11.8165 -73.2115 26.8666 56.5235 -813.1558 -863.9087 -406.4834 -300.6823 -11.3090 -91.4810 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF80water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7117399 RMSD=3.279e-09 Dipole=-0.8987028,1.2605753,1.2068912 Quadrupole=-1.6872146,5.6611572,-3.9739427,19.0855643,-8.467991,15.6837273 PG=C01 [X(H31O15)] 0 -2.7416923405 0.8194236422 1.0090718191 0 0.4871169728 2.6524034149 4.2299152492 0 -1.6330519152 1.7065138299 -0.0558048792 0 1.1024663783 2.6578193677 1.0753661551 0 0.6864471078 2.7436388325 1.9647985698 0 -1.2509358841 0.1730782233 3.1865996129 0 -1.7087782668 -0.238821799 3.9300453143 0 1.5963411653 3.4907376964 0.9133367729 0 -0.5618853922 -0.4765027574 2.8914124388 0 -0.1573570203 2.6776301465 3.5119187601 0 -0.5435213633 1.7739400734 3.4823749816 0 -0.9709349242 2.145751812 -0.6356335391 0 -0.2186654015 2.3740951345 -0.0383726182 0 2.543607148 4.9724753648 0.568164382 0 2.2269470785 5.6982278992 1.1217090518 0 -1.2600730959 -2.3331181886 -0.0753457397 0 -0.0827726955 0.4700736345 -2.3080870453 0 0.6285868076 -0.0596844364 -1.8027135491 0 -0.8101445381 -0.2169672298 -2.5476415993 0 2.3615124813 -2.5976768556 -3.1089713448 0 2.409111585 -2.0537173002 -3.905094811 0 2.2353543237 -1.9625931654 -2.3729827174 0 -0.3771951079 -2.7582739641 -0.033348761 0 -0.2990148065 -3.2366162719 -0.8831677168 0 -0.4742985797 1.1571696658 -1.6310251499 0 2.4782214555 0.3391417107 1.1904428521 0 2.0652264379 1.2382738522 1.1663128748 0 3.4041948284 0.4623347221 1.4318598189 0 0.6902468627 -1.5001323564 2.3220151708 0 0.3803527036 -2.0086143296 1.5516164071 0 1.3628201909 -0.8844532297 1.965574173 0 -1.8205164831 -1.3385664494 -2.8453359944 0 -2.3055950574 -1.416227678 -1.9945294336 0 -1.2787078932 -2.1564970187 -2.8909496671 0 1.5731222925 -0.9959070279 -0.9967502096 0 2.0061916893 -0.5120927699 -0.2554772957 0 0.9183013542 -1.5979917086 -0.5774020712 0 -2.8751965938 -1.5482531475 -0.3117275134 0 -2.9355723509 -0.6975571657 0.1826700631 0 -3.6623286766 -2.0574211636 -0.0832174883 0 -0.1760175629 -3.5843245281 -2.7117416625 0 -0.3530595862 -4.4228369549 -3.1551430868 0 -3.545847034 1.2856702526 1.2700190911 0 0.7415383233 -3.3247821156 -2.9585285394 0 -2.2614005995 0.6055207577 1.8452577563 0 2.3853704002 5.2696322928 -0.3374082497