Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OH3O CONF77 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:2.1402,-.0881,2.2863;-.8699,.8578,1.5776;-2.6689,-5.2759,.3025;1.2671,-2.3807,1.265;1.564,-1.5485,1.7228;-3.0853,.6841,-1.067;-2.9224,.4374,-.1275;1.6281,-3.1112,1.7779;-4.0412,.6545,-1.1796;-.0775,1.4369,1.5825;-.4346,2.3497,1.6508;-2.3006,-4.9756,1.1398;-3.0609,-4.9332,1.729;-2.3272,-.1135,1.4039;-2.9326,-.1492,2.1513;4.8313,.2495,.2131;.6643,-.4569,-2.2468;-.2487,-.9358,-2.1001;.6041,.446,-1.7691;2.4926,-1.7217,-1.0907;3.0833,-1.0173,-.7392;2.0698,-2.0885,-.2828;3.8751,.2944,.1142;3.6818,1.1639,-.3147;1.4192,-1.0049,-1.7766;-1.3676,-2.475,.6565;-1.7265,-3.3684,.8595;-.4205,-2.4836,.9211;-1.2383,3.9259,1.361;-.5151,4.5544,1.2728;-1.5114,3.7433,.4431;.5537,1.767,-1.0167;.3876,1.5691,-.0599;-.226,2.3072,-1.2764;3.1681,2.6131,-1.0439;3.4616,2.5446,-1.9579;2.2075,2.4254,-1.0792;-1.8237,3.0806,-1.2678;-2.3735,2.2653,-1.2451;-2.1164,3.5817,-2.0355;-1.5627,-1.5557,-1.8738;-2.1656,-.7995,-1.7313;2.7984,.1094,1.5929;-1.4958,-1.9769,-.9831;1.4015,.5246,2.1126;-2.0385,-1.0431,1.2284; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521557/Gau-1805822.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521557/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF77/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 CONF77 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 R53 1 1 1 2 2 3 4 4 4 4 6 6 6 6 7 10 10 10 11 12 12 14 14 16 17 17 17 18 19 20 20 20 21 23 23 24 26 26 26 26 29 29 31 32 32 32 34 35 35 38 38 41 41 5 43 45 10 14 12 5 8 22 28 7 9 39 42 14 11 33 45 29 13 27 15 46 23 18 19 25 41 32 21 22 25 23 24 43 35 27 28 44 46 30 31 38 33 34 37 38 36 37 39 40 42 44 1.6681 0.9762 0.9753 0.9814 1.76 0.9627 0.9951 0.9627 1.7679 1.7254 0.9849 0.9629 1.7432 1.8676 1.7329 0.9826 1.712 1.8168 1.7928 0.9628 1.7295 0.9625 0.9891 0.9623 1.0413 1.0232 1.0446 1.4705 1.5211 0.9842 0.9829 1.4617 1.7538 0.9886 1.8385 1.7016 0.984 0.9834 1.7183 1.6815 0.9622 0.9749 1.8611 0.9912 0.9834 1.7811 1.7751 0.9625 0.9794 0.9836 0.9624 0.9776 0.9876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 5 5 43 5 5 5 8 8 22 7 7 7 9 9 39 2 2 2 11 11 33 3 3 13 2 2 2 7 7 15 18 18 19 21 21 22 16 16 16 21 21 24 27 27 27 28 28 44 11 11 30 19 19 19 33 33 34 32 24 24 36 31 31 31 34 34 39 18 18 42 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 34 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 22 28 22 28 28 9 39 42 39 42 42 11 33 45 33 45 45 13 27 27 7 15 46 15 46 46 19 25 25 22 25 25 21 24 43 24 43 43 28 44 46 44 46 46 30 31 31 33 34 37 34 37 37 38 36 37 37 34 39 40 39 40 40 42 44 44 99.7895 103.1908 104.8989 106.1138 97.4127 115.6836 114.9351 115.3242 106.224 105.5477 104.8945 93.3791 114.9137 115.015 118.8896 104.7842 105.0743 111.2501 95.3723 137.9049 95.5961 104.1183 106.0148 108.6798 101.3091 117.6868 107.1265 118.8194 104.0211 106.6511 106.7658 109.2026 107.1722 103.4056 104.9154 104.6399 117.6277 106.2543 119.6379 111.0057 92.9626 108.8403 106.7262 115.6459 123.8776 109.3376 107.4737 92.7489 104.6043 96.4899 104.2765 108.0343 111.8853 105.837 103.3959 105.2677 121.5918 162.1126 104.7319 98.5315 104.5489 90.4883 111.5732 126.8019 98.1652 119.7831 106.26 104.3281 104.9575 103.9054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 10 1 6 10 17 17 20 4 23 17 12 4 29 10 32 6 6 1 26 1 14 10 1 6 10 17 17 20 4 23 17 12 4 29 10 32 6 6 1 26 1 14 2 5 7 11 18 19 21 22 24 25 27 28 31 33 37 39 42 43 44 45 46 2 5 7 11 18 19 21 22 24 25 27 28 31 33 37 39 42 43 44 45 46 14 4 14 29 41 32 23 20 35 20 26 26 38 32 35 38 41 23 41 10 26 14 4 14 29 41 32 23 20 35 20 26 26 38 32 35 38 41 23 41 10 26 4 2 17 6 1 1 2 6 2 2 8 2 1 3 1 1 1 6 7 3 1 4 2 17 6 1 1 2 6 2 2 8 2 1 3 1 1 1 6 7 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.0398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.043 168.3853 166.9965 179.404 177.7898 168.9907 173.5539 174.1635 178.665 178.8747 177.056 168.336 184.1387 170.5118 169.4143 166.3704 173.4935 172.8518 170.8324 175.3188 185.5571 171.615 180.8595 186.2889 177.3796 179.293 176.7796 169.2834 182.4059 181.9844 176.5824 175.1521 179.0199 171.4521 173.5625 178.1791 176.464 187.0462 175.5737 184.6349 191.3823 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 43 43 43 45 45 45 5 5 5 43 43 43 5 5 5 45 45 45 5 5 8 8 28 28 5 5 5 8 8 8 22 22 22 9 9 9 39 39 39 42 42 42 7 7 7 9 9 9 42 42 42 7 7 9 9 39 39 11 11 11 33 33 33 45 45 45 2 2 33 33 45 45 2 2 2 11 11 11 45 45 45 3 3 3 13 13 13 2 2 2 7 7 7 15 15 15 18 18 19 19 18 18 18 25 25 25 19 19 25 25 22 22 22 25 25 25 16 16 21 21 43 43 27 27 28 28 46 46 11 11 11 30 30 30 19 33 37 19 19 33 33 34 34 32 32 32 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 34 34 34 4 4 4 4 4 4 10 10 10 10 10 10 23 23 23 23 23 23 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 20 20 20 20 32 32 32 32 32 32 41 41 41 41 23 23 23 23 23 23 35 35 35 35 35 35 41 41 41 41 41 41 38 38 38 38 38 38 34 34 34 35 35 35 35 35 35 38 38 38 8 22 28 8 22 28 2 11 33 2 11 33 16 21 24 16 21 24 21 25 21 25 21 25 27 44 46 27 44 46 27 44 46 2 15 46 2 15 46 2 15 46 31 34 40 31 34 40 31 34 40 18 44 18 44 18 44 7 15 46 7 15 46 7 15 46 30 31 30 31 30 31 19 34 37 19 34 37 19 34 37 28 44 46 28 44 46 27 28 44 27 28 44 27 28 44 21 22 21 22 33 34 37 33 34 37 42 44 42 44 16 24 43 16 24 43 36 37 36 37 36 37 18 42 18 42 18 42 34 39 40 34 39 40 38 38 38 24 36 24 36 24 36 31 39 40 104.752 -12.7613 -122.3687 -148.1223 94.3644 -15.2429 27.3009 176.2625 -80.0715 129.2639 -81.7746 21.8915 -110.7036 12.2148 124.4771 144.5802 -92.5015 19.7609 16.17 -90.7659 -94.2263 158.8379 134.2227 27.2869 -137.6071 96.6954 -1.1759 -11.7591 -137.4566 124.6721 116.8387 -8.8589 -106.7302 -149.7849 -18.0498 100.5397 -24.8823 106.8529 -134.5576 94.2621 -134.0027 -15.4133 -16.6751 74.5093 -162.0903 98.9742 -169.8414 -46.441 -116.8652 -25.6808 97.7196 -96.2853 10.4382 156.4526 -96.8239 10.1583 116.8818 65.6528 -64.8457 173.6668 -32.8661 -163.3646 75.1479 -134.4597 95.0418 -26.4457 -174.6576 -69.3398 -69.6582 35.6595 27.4655 132.7833 -49.1441 68.4162 -164.9713 -155.0693 -37.509 89.1035 65.7093 -176.7304 -50.1179 -124.631 -4.154 108.9613 123.7796 -115.7434 -2.628 147.5112 19.9215 -89.9719 -108.6305 123.7798 13.8864 18.8524 -108.7373 141.3693 -142.4007 -34.2065 -27.4028 80.7914 59.4365 -53.8357 171.3277 -57.0195 -170.2917 54.8717 25.4014 -83.2374 140.6659 32.0272 107.6839 -126.759 -16.8834 -145.4235 -19.8664 90.0092 70.5287 177.538 -59.593 47.4163 -158.4525 -51.4432 -137.723 114.9662 -15.5749 -122.8858 92.9358 -14.3751 -38.0006 59.6135 -165.6125 66.8418 164.4558 -60.7702 101.3048 -14.7117 -132.3739 -56.1049 49.6053 56.4293 162.1395 173.9918 -80.298 52.1954 -59.6863 -173.7676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1466.2140982155 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= 9.18D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 35 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00129 0.00192 0.00226 0.00268 0.00300 0.00315 0.00392 0.00402 0.00409 0.00449 0.00595 0.00660 0.00685 0.00776 0.00824 0.00915 0.00924 0.01037 0.01169 0.01283 0.01386 0.01537 0.01741 0.01794 0.01917 0.02108 0.02241 0.02299 0.02491 0.02688 0.02819 0.02944 0.03048 0.03141 0.03213 0.03377 0.03432 0.03567 0.03606 0.03734 0.03817 0.03848 0.03890 0.03979 0.04147 0.04203 0.04280 0.04346 0.04455 0.04551 0.04583 0.04704 0.04738 0.04810 0.04945 0.05064 0.05231 0.05259 0.05330 0.05549 0.05563 0.05603 0.05734 0.05770 0.05852 0.05971 0.06068 0.06184 0.06200 0.06242 0.06335 0.06458 0.06488 0.06551 0.06643 0.06669 0.06826 0.06887 0.06971 0.07039 0.07158 0.07232 0.07248 0.07419 0.07514 0.07594 0.07876 0.08064 0.08144 0.08454 0.08868 0.08884 0.09163 0.09642 0.09996 0.10497 0.11718 0.12066 0.13252 0.16497 0.32823 0.35213 0.36745 0.38054 0.39114 0.41268 0.41396 0.43808 0.45060 0.45771 0.46708 0.47136 0.47809 0.48251 0.48868 0.49273 0.49464 0.49955 0.50129 0.50544 0.50749 0.50950 0.54616 0.54869 0.54909 0.54935 0.54973 0.54991 0.54998 0.55222 0.55410 -6.44987464e-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 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 3.26190 1.84977 1.84895 1.85648 3.37090 1.82564 1.87379 1.82406 3.40739 3.33469 1.86259 1.82481 3.33774 3.48003 3.33388 1.85584 3.32403 3.41973 3.43609 1.82575 3.37545 1.82383 1.86895 1.82384 1.95311 1.93196 1.95132 2.85940 2.91956 1.85879 1.85694 2.87027 3.37283 1.86558 3.47658 3.30789 1.85489 1.85782 3.31079 3.25600 1.82394 1.85264 3.44344 1.86828 1.85766 3.35048 3.38903 1.82402 1.85772 1.86200 1.82344 1.85325 1.86398 1.77022 1.84468 1.84391 1.85634 1.65239 2.00529 2.04447 2.03475 1.83947 1.84831 1.88111 1.61499 2.00033 1.99795 2.06024 1.83759 1.85344 1.98612 1.63156 2.41677 1.55072 1.82616 1.92261 1.93161 1.72951 2.02766 1.87399 2.10801 1.84968 1.85804 1.86489 1.90290 1.86854 1.81573 1.82600 1.84052 2.10767 1.85681 2.08442 1.95172 1.54654 1.90033 1.87088 2.08425 2.07967 1.94986 1.91493 1.54756 1.92170 1.68398 1.83407 1.87830 1.93763 1.80973 1.80984 1.91750 2.10309 2.83236 1.92399 1.71344 1.83538 1.54489 1.94383 2.14885 1.74171 2.17618 1.86181 1.83448 1.83580 1.82330 3.13561 3.11567 2.90246 2.91198 3.13240 3.10433 2.96952 3.02733 2.98629 3.12273 3.15817 3.06085 2.98183 3.20665 2.98551 2.94279 2.93524 3.10051 3.04931 2.99808 3.06631 3.21943 2.96203 3.16345 3.25192 3.08430 3.13673 3.12790 2.95497 3.17633 3.17958 3.14082 3.04944 3.06314 2.97246 3.06991 3.11588 3.09189 3.26252 3.04846 3.15484 3.31187 1.83082 -0.24194 -2.10044 -2.55385 1.65657 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-0.00010 -0.00011 -0.00002 0.00008 0.00009 0.00009 -0.00011 -0.00019 -0.00014 -0.00021 -0.00007 -0.00015 -0.00003 -0.00007 -0.00000 0.00002 0.00000 0.00000 0.00002 -0.00023 -0.00001 -0.00000 0.00000 -0.00006 -0.00000 0.00000 0.00000 0.00005 0.00027 0.00003 -0.00001 0.00025 0.00017 0.00007 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00006 -0.00008 0.00005 0.00002 0.00001 -0.00022 -0.00009 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00010 0.00015 0.00001 -0.00002 0.00033 -0.00003 0.00003 0.00018 -0.00025 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00010 -0.00001 -0.00000 0.00004 -0.00006 0.00017 -0.00005 0.00002 -0.00012 0.00001 -0.00001 0.00005 -0.00001 0.00012 -0.00014 0.00006 -0.00003 -0.00019 -0.00006 0.00018 -0.00005 0.00012 -0.00002 0.00050 0.00015 0.00008 -0.00006 -0.00008 -0.00006 -0.00004 0.00000 0.00004 0.00005 -0.00000 -0.00003 -0.00001 -0.00012 -0.00001 0.00030 -0.00029 0.00001 0.00011 -0.00011 0.00043 -0.00041 0.00022 -0.00010 -0.00002 -0.00027 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0.00018 0.00013 -0.00013 -0.00016 -0.00015 -0.00003 -0.00007 -0.00006 0.00008 0.00004 0.00006 0.00000 -0.00006 -0.00006 -0.00012 -0.00034 -0.00040 -0.00001 0.00011 0.00041 -0.00005 0.00008 0.00037 -0.00023 -0.00010 0.00019 0.00008 0.00047 0.00066 -0.00041 -0.00003 0.00016 -0.00049 0.00013 -0.00010 -0.00033 0.00030 0.00006 -0.00055 0.00008 -0.00015 -0.00016 -0.00016 -0.00010 -0.00010 0.00027 0.00017 0.00021 0.00019 0.00008 0.00012 -0.00005 -0.00008 0.00003 -0.00001 0.00031 -0.00014 -0.00003 0.00029 -0.00016 -0.00005 0.00007 0.00004 0.00051 0.00048 0.00051 0.00048 -0.00048 -0.00061 -0.00002 -0.00015 -0.00012 -0.00025 -0.00013 -0.00015 0.00000 -0.00040 -0.00041 -0.00026 -0.00039 -0.00045 -0.00074 -0.00025 -0.00035 -0.00041 -0.00051 -0.00009 -0.00019 0.00045 0.00049 0.00058 3.26192 1.84977 1.84895 1.85650 3.37067 1.82563 1.87378 1.82406 3.40733 3.33468 1.86260 1.82481 3.33779 3.48030 3.33391 1.85583 3.32428 3.41989 3.43616 1.82573 3.37548 1.82384 1.86896 1.82385 1.95314 1.93195 1.95138 2.85931 2.91961 1.85881 1.85695 2.87005 3.37274 1.86559 3.47661 3.30788 1.85490 1.85783 3.31088 3.25615 1.82395 1.85262 3.44378 1.86825 1.85769 3.35066 3.38878 1.82403 1.85772 1.86201 1.82344 1.85323 1.86397 1.77032 1.84468 1.84391 1.85637 1.65233 2.00546 2.04443 2.03476 1.83935 1.84832 1.88110 1.61504 2.00033 1.99807 2.06010 1.83765 1.85341 1.98593 1.63149 2.41695 1.55067 1.82628 1.92259 1.93211 1.72966 2.02774 1.87393 2.10792 1.84962 1.85800 1.86489 1.90295 1.86859 1.81573 1.82597 1.84051 2.10755 1.85680 2.08472 1.95144 1.54655 1.90045 1.87076 2.08468 2.07926 1.95008 1.91483 1.54755 1.92143 1.68393 1.83407 1.87827 1.93775 1.80932 1.80989 1.91761 2.10325 2.83248 1.92390 1.71345 1.83536 1.54463 1.94383 2.14915 1.74174 2.17607 1.86177 1.83462 1.83575 1.82329 3.13574 3.11547 2.90249 2.91209 3.13239 3.10439 2.96950 3.02744 2.98636 3.12279 3.15783 3.06079 2.98203 3.20658 2.98562 2.94287 2.93506 3.10058 3.04933 2.99826 3.06646 3.21949 2.96199 3.16346 3.25206 3.08432 3.13675 3.12793 2.95502 3.17628 3.17953 3.14057 3.04933 3.06291 2.97238 3.06984 3.11588 3.09190 3.26271 3.04838 3.15484 3.31177 1.83076 -0.24195 -2.10029 -2.55389 1.65658 -0.20176 0.36703 -3.13942 -1.49854 2.20931 -1.29714 0.34375 -1.88319 0.27621 2.22878 2.50209 -1.62169 0.33088 0.32444 -1.54194 -1.58642 2.83038 2.35133 0.48494 -2.37597 1.58373 -0.06449 -0.16822 -2.49170 2.14326 2.13829 -0.18519 -1.83342 -2.59952 -0.34403 1.77115 -0.37468 1.88082 -2.28719 1.68271 -2.34498 -0.22980 -0.27734 1.28391 -2.72818 1.78300 -2.93893 -0.66784 -2.02869 -0.46744 1.80366 -1.72112 0.15728 2.68634 -1.71845 0.19031 2.06871 1.07420 -1.20970 2.98371 -0.62669 -2.91059 1.28283 -2.28223 1.71706 -0.37271 -3.10793 -1.24163 -1.26150 0.60480 0.18473 2.05103 -0.83841 1.19006 -2.86656 -2.68785 -0.65938 1.56718 1.17723 -3.07749 -0.85093 -2.03213 0.21098 2.06048 2.24325 -1.79683 0.05268 2.57230 0.37089 -1.57433 -1.92345 2.15833 0.21311 0.36254 -1.83887 2.49910 -2.48057 -0.57640 -0.47297 1.43120 1.00794 -0.96205 3.03253 -1.02008 -2.99006 1.00452 0.43408 -1.47879 2.44295 0.53008 1.77418 -2.26298 -0.36860 -2.62189 -0.37586 1.51852 1.30034 -3.08875 -1.07538 0.81872 -2.70572 -0.81163 -2.47526 1.91326 -0.24759 -2.14226 1.66896 -0.22571 -0.68624 1.04312 -2.98119 1.25603 2.98539 -1.03892 1.70830 -0.30414 -2.45694 -1.00468 0.95019 0.97000 2.92487 3.08145 -1.24687 0.98160 -0.96330 -3.02732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.001495 0.000267 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.225084e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 3 4 4 4 4 6 6 6 6 7 10 10 10 11 12 12 14 14 16 17 17 17 18 19 20 20 20 21 23 23 24 26 26 26 26 29 29 31 32 32 32 34 35 35 38 38 41 41 5 43 45 10 14 12 5 8 22 28 7 9 39 42 14 11 33 45 29 13 27 15 46 23 18 19 25 41 32 21 22 25 23 24 43 35 27 28 44 46 30 31 38 33 34 37 38 36 37 39 40 42 44 1.7261 0.9789 0.9784 0.9824 1.7838 0.9661 0.9916 0.9652 1.8031 1.7646 0.9856 0.9656 1.7663 1.8416 1.7642 0.9821 1.759 1.8096 1.8183 0.9661 1.7862 0.9651 0.989 0.9651 1.0335 1.0223 1.0326 1.5131 1.545 0.9836 0.9826 1.5189 1.7848 0.9872 1.8397 1.7505 0.9816 0.9831 1.752 1.723 0.9652 0.9804 1.8222 0.9887 0.983 1.773 1.7934 0.9652 0.9831 0.9853 0.9649 0.9807 0.9864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 5 5 43 5 5 5 8 8 22 7 7 7 9 9 39 2 2 2 11 11 33 3 3 13 2 2 2 7 7 15 18 18 19 21 21 22 16 16 16 21 21 24 27 27 27 28 28 44 11 11 30 19 19 19 33 33 34 32 24 24 36 31 31 31 34 34 39 18 18 42 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 34 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 22 28 22 28 28 9 39 42 39 42 42 11 33 45 33 45 45 13 27 27 7 15 46 15 46 46 19 25 25 22 25 25 21 24 43 24 43 43 28 44 46 44 46 46 30 31 31 33 34 37 34 37 37 38 36 37 37 34 39 40 39 40 40 42 44 44 101.4261 105.6926 105.6483 106.3602 94.6749 114.8945 117.1398 116.5824 105.3938 105.9005 107.7797 92.5321 114.6107 114.4738 118.0429 105.286 106.1945 113.7962 93.4814 138.4707 88.8497 104.6312 110.1572 110.6731 99.0936 116.1763 107.372 120.7799 105.9786 106.4576 106.8503 109.0283 107.0596 104.0337 104.6219 105.4539 120.7604 106.3875 119.4285 111.8255 88.6103 108.8811 107.1933 119.4187 119.1561 111.7188 109.7174 88.6687 110.1053 96.485 105.0844 107.6184 111.0181 103.6898 103.6962 109.8648 120.4984 162.2825 110.2364 98.1726 105.1596 88.5156 111.3731 123.1201 99.7925 124.6858 106.6737 105.1079 105.1836 104.4671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 10 1 6 10 17 17 20 4 23 17 12 4 29 10 32 6 6 1 26 1 14 10 1 6 10 17 17 20 4 23 17 12 4 29 10 32 6 6 1 26 1 2 5 7 11 18 19 21 22 24 25 27 28 31 33 37 39 42 43 44 45 46 2 5 7 11 18 19 21 22 24 25 27 28 31 33 37 39 42 43 44 45 14 4 14 29 41 32 23 20 35 20 26 26 38 32 35 38 41 23 41 10 26 14 4 14 29 41 32 23 20 35 20 26 26 38 32 35 38 41 23 41 10 4 2 17 6 1 1 2 6 2 2 8 2 1 3 1 1 1 6 7 3 1 4 2 17 6 1 1 2 6 2 2 8 2 1 3 1 1 1 6 7 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.6573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.5146 166.2988 166.8443 179.4735 177.8651 170.1407 173.4531 171.1018 178.9194 180.9497 175.374 170.8462 183.7274 171.0573 168.6096 168.1767 177.6464 174.7124 171.7771 175.6866 184.46 169.7117 181.2526 186.3211 176.7173 179.7217 179.2156 169.3072 181.9904 182.1764 179.9555 174.7202 175.505 170.3093 175.893 178.5271 177.1525 186.9284 174.6641 180.7591 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 43 43 43 45 45 45 5 5 5 43 43 43 5 5 5 45 45 45 5 5 8 8 28 28 5 5 5 8 8 8 22 22 22 9 9 9 39 39 39 42 42 42 7 7 7 9 9 9 42 42 42 7 7 9 9 39 39 11 11 11 33 33 33 45 45 45 2 2 33 33 45 45 2 2 2 11 11 11 45 45 45 3 3 3 13 13 13 2 2 2 7 7 7 15 15 15 18 18 19 19 18 18 18 25 25 25 19 19 25 25 22 22 22 25 25 25 16 16 21 21 43 43 27 27 28 28 46 46 11 11 11 30 30 30 19 33 37 19 19 33 33 34 34 32 32 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 34 34 4 4 4 4 4 4 10 10 10 10 10 10 23 23 23 23 23 23 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 20 20 20 20 32 32 32 32 32 32 41 41 41 41 23 23 23 23 23 23 35 35 35 35 35 35 41 41 41 41 41 41 38 38 38 38 38 38 34 34 34 35 35 35 35 35 35 38 38 8 22 28 8 22 28 2 11 33 2 11 33 16 21 24 16 21 24 21 25 21 25 21 25 27 44 46 27 44 46 27 44 46 2 15 46 2 15 46 2 15 46 31 34 40 31 34 40 31 34 40 18 44 18 44 18 44 7 15 46 7 15 46 7 15 46 30 31 30 31 30 31 19 34 37 19 34 37 19 34 37 28 44 46 28 44 46 27 28 44 27 28 44 27 28 44 21 22 21 22 33 34 37 33 34 37 42 44 42 44 16 24 43 16 24 43 36 37 36 37 36 37 18 42 18 42 18 42 34 39 40 34 39 40 38 38 38 24 36 24 36 24 36 31 39 104.8982 -13.8623 -120.3466 -146.3247 94.9147 -11.5696 21.0384 -179.8788 -85.8545 126.5853 -74.3319 19.6924 -107.9096 15.8193 127.7108 143.3493 -92.9217 18.9698 18.5917 -88.3448 -90.8924 162.171 134.715 27.7784 -136.1665 90.7467 -3.6904 -9.6873 -142.774 122.7888 122.4757 -10.611 -105.0482 -148.9517 -19.7334 101.4678 -21.4759 107.7424 -131.0564 96.4112 -134.3705 -13.1694 -15.8902 73.577 -156.2918 102.1595 -168.3733 -38.2421 -116.2339 -26.7667 103.3644 -98.6256 9.0019 153.9054 -98.4671 10.8936 118.5211 61.5541 -69.3013 170.9628 -35.9048 -166.7602 73.5038 -130.7667 98.3779 -21.3581 -178.0712 -71.1366 -72.2752 34.6594 10.6037 117.5383 -48.0367 68.179 -164.2651 -154.0 -37.7843 89.7717 67.4631 -176.3212 -48.7653 -116.4371 12.0614 118.0193 128.5526 -102.9489 3.009 147.4101 21.2429 -90.1966 -110.1866 123.6462 12.2068 20.8031 -105.3641 143.1965 -142.1169 -33.0157 -27.0936 82.0075 57.735 -55.1309 173.7391 -58.4568 -171.3227 57.5474 24.8739 -84.7236 139.9691 30.3716 101.6353 -129.6507 -21.1171 -150.2398 -21.5257 87.0079 74.5002 -176.9743 -61.6438 46.8817 -155.0557 -46.5302 -141.7946 109.6563 -14.185 -122.7341 95.6312 -12.9179 -39.3111 59.775 -170.8097 71.9879 171.074 -59.5107 97.9008 -17.4004 -140.7297 -57.5492 54.462 55.6007 167.6119 176.5593 -71.4295 56.2159 -55.2212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0491850007 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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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:.6463,-2.0157,2.1895;.0192,1.1475,1.6737;-6.1173,-.2256,-.479;-1.6902,-2.4327,.8839;-.8899,-2.2882,1.4511;-.7235,3.1102,-1.0465;-1.0445,2.8174,-.1618;-2.202,-3.1321,1.3089;-1.1841,3.9378,-1.2344;.8959,.7302,1.8236;1.51,1.4754,2.0028;-5.7055,-.2999,.3918;-6.0548,.4495,.8917;-1.5419,1.9082,1.266;-2.0058,2.3434,1.9918;2.6066,-4.1621,.4169;.3257,-.6865,-2.2772;-.5433,-.1283,-2.2381;.996,-.2356,-1.6506;-.0827,-3.0067,-1.2987;.7498,-3.2043,-.8136;-.7488,-2.8805,-.5873;2.1949,-3.3098,.2287;2.9175,-2.7145,-.0845;.139,-1.6273,-1.8947;-2.9544,-.1095,.1568;-3.929,-.1866,.2444;-2.5678,-.9646,.4496;2.5575,2.9576,1.8937;3.4854,2.7173,2.0076;2.4474,3.1003,.93;1.9956,.4067,-.6631;1.5696,.4179,.229;2.1315,1.3584,-.8681;4.0162,-1.453,-.5998;4.3052,-1.612,-1.507;3.366,-.7183,-.6622;2.0072,3.1472,-.8376;1.0353,3.2498,-.963;2.432,3.7381,-1.4712;-1.7714,.7513,-2.1516;-1.4359,1.6332,-1.8845;1.2479,-2.4513,1.552;-2.2666,.4267,-1.3627;.8166,-1.0564,2.0999;-2.1419,1.1936,.9382; 0.2942967 0.2398388 0.1801400 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= 515 515 515 515 515 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= 9.88D-05 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= 515 512 512 512 515 MxSgAt= 46 MxSgA2= 46. 1 -1.77675972e+00 2.48134320e+00 -6.02305681e-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 0.000872443 -0.000516053 0.002604198 -0.001439866 -0.000539848 0.000099984 -0.000689711 -0.001795716 -0.003653613 -0.000620573 0.000002694 -0.001014829 0.000254670 -0.000489749 0.000200973 0.001496542 -0.000279684 -0.001718121 0.000515697 -0.000495544 0.001775584 0.000751097 -0.002281077 0.001347565 -0.002619479 0.000073639 -0.000942990 0.001875594 -0.000494480 0.001470365 0.000031150 0.000162349 0.000129660 0.001745347 -0.000015195 0.000810613 -0.002389118 0.000002079 0.003158736 0.000429274 0.001145110 -0.000843932 -0.001550575 0.000212533 0.002179284 0.002881152 -0.000093128 0.000557344 -0.000189673 -0.000729484 -0.001534669 0.002431137 0.000717334 -0.000594160 0.000379208 -0.000488229 -0.000275327 0.001997129 -0.001913586 -0.000784369 0.000921149 0.000977735 0.000572556 -0.000896213 -0.000933620 0.001194221 -0.001516775 -0.001411801 0.001028936 0.000190227 0.000740535 -0.000207669 -0.001771563 0.001558486 -0.001102263 -0.000670971 -0.000418080 -0.000216584 0.000513970 0.000246978 -0.000058375 0.001383798 -0.000156239 0.000162498 -0.001228278 -0.000666951 0.002408193 0.002379316 0.002819590 0.000490951 -0.001169556 -0.001164539 -0.003767699 0.001012346 0.001630786 0.000469031 0.000102701 0.000046937 0.000307958 -0.000278862 0.000407335 -0.000097983 0.001479193 0.001702649 0.001602798 0.001393720 0.000612165 -0.003109011 -0.003602130 -0.000941292 0.000117916 0.001635872 0.001297042 0.001873060 -0.001316958 -0.001813719 0.000010120 -0.000782230 0.001869618 -0.001879419 -0.001600973 -0.001453733 -0.001376166 -0.001765006 0.002004577 0.000299686 0.002193566 0.000525873 -0.002132814 -0.000157464 -0.000618469 0.001447349 -0.002702997 0.002385917 -0.000573645 0.000092675 -0.001431746 -0.000435942 0.003767699 0.001410063 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67248639032 -1147.67248675013 -0.000000359807 -1147.67248674963 0.000000000494 -1147.67248675439 -0.000000004757 -1147.67248675457 -0.000000000178 -1147.67248675 5 1.143718977220e+03 -5.596679902008e+03 1.853828950835e+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) PT44249.800S Tue Nov 5 13:53:10 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 -0.736714 0.422717 0.322165 -0.764593 0.420242 -0.728005 0.400485 0.343865 0.347416 -0.848883 0.423375 -0.638240 0.323100 -0.758186 0.347561 0.350304 -0.768062 0.520656 0.508760 -0.743780 0.391958 0.396065 -0.782114 0.437041 0.508448 -0.907475 0.519317 0.411545 -0.677979 0.301682 0.388870 -0.828335 0.433013 0.449152 -0.719616 0.311426 0.405671 -0.774169 0.416202 0.351848 -0.764001 0.372280 0.376861 0.427747 0.387259 0.423119 1.00000 -19.16815 -19.14040 -19.13538 -19.13349 -19.13341 -19.13239 -19.13153 -19.13131 -19.12655 -19.12620 -19.12607 -19.12601 -19.12236 -19.12090 -19.11607 -1.07330 -1.03526 -1.03114 -1.02951 -1.02733 -1.02220 -1.02172 -1.01704 -1.01485 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3.11948 3.12805 3.13473 3.14015 3.14265 3.14432 3.15372 3.15665 3.16247 3.16490 3.16776 3.17534 3.17830 3.18801 3.19040 3.19961 3.20691 3.28342 3.29046 3.29663 3.30172 3.30515 3.30812 3.31423 3.31762 3.32323 3.32612 3.33522 3.33846 3.34785 3.35305 3.36064 3.38835 3.53118 3.66460 3.67155 3.68853 3.70892 3.71096 3.71438 3.71672 3.73106 3.73652 3.73853 3.75506 3.76439 3.76863 3.79151 3.86642 3.88851 3.89771 3.91084 3.91620 3.91959 3.92365 3.92691 3.93252 3.93873 3.94859 3.95965 3.96564 3.96994 3.97676 3.99370 4.96754 4.97680 5.00691 5.00940 5.01228 5.02541 5.03416 5.04294 5.04762 5.05825 5.06658 5.07953 5.09341 5.11442 5.21006 5.37295 5.38035 5.38705 5.40170 5.42106 5.44723 5.45727 5.46574 5.47196 5.48512 5.49318 5.51428 5.52470 5.55068 5.58906 5.64985 5.65732 5.66531 5.66999 5.67062 5.67373 5.68111 5.69009 5.72387 5.72908 5.73778 5.74665 5.76588 5.76902 5.78729 49.85985 49.87005 49.88752 49.88911 49.90156 49.91715 49.92433 49.92787 49.93234 49.93455 49.94081 49.95796 49.96780 49.97788 49.98700 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 -0.761891 0.431139 0.323249 -0.750053 0.406894 -0.719178 0.394491 0.346452 0.348612 -0.852040 0.421736 -0.642844 0.322244 -0.758985 0.347380 0.353422 -0.735289 0.517433 0.504795 -0.743249 0.388860 0.386457 -0.769245 0.422718 0.507270 -0.895785 0.505287 0.411356 -0.705558 0.308711 0.402276 -0.786123 0.407257 0.433852 -0.731357 0.315729 0.407575 -0.764142 0.407443 0.356304 -0.765890 0.377125 0.381744 0.418791 0.402568 0.422462 1.00000 -1.75115149e+00 2.53255748e+00 -7.93612563e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4510 6.4371 -2.0172 8.0819 -31.6587 -55.7340 -109.1145 -13.3015 -19.3407 -9.2913 33.8437 9.7684 -43.6121 -13.3015 -19.3407 -9.2913 -228.9126 40.0392 -5.1396 21.4808 67.2884 -19.5177 3.0176 33.9953 -27.2701 -12.2883 -1737.1498 -2026.7991 -1410.3547 -268.6004 -53.5490 -214.0072 -382.6987 -149.5690 10.4517 -695.8889 -644.9838 -671.5424 98.8571 -150.2083 -12.1909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.6724868 5.711E-9 8.035E-6 19.7812085,6.2924808,-26.0736893,11.8709992,-4.2701927,-22.502744 C01 [X(H31O15)] -3.0841037 -0.4121555 -0.6546998 0.000009138 0.000010222 0.000006812 -0.000005745 -0.000017691 0.000002498 -0.000004411 -0.000003572 0.000000023 0.000009098 0.000024859 0.000000295 -0.000007403 -0.000019004 -0.000004078 0.000006723 -0.000015400 -0.000004959 -0.000004134 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-0.000002976 -0.000005747 0.000007023 0.000003386 0.000002192 0.000001501 0.000011315 -0.000005781 -0.000001104 -0.000005389 0.000004203 0.000006646 -0.000007834 -0.000006854 0.000005009 -0.000001442 -0.000003562 -0.000005182 0.000001473 0.000003036 -0.000006130 -0.000006458 0.000007314 0.000008353 -0.000001896 -0.000010329 0.000005682 -0.000001814 0.000003919 0.000004719 -0.000007391 -0.000002533 -0.000001086 0.000008771 -0.000006812 -0.000010121 -0.000003964 0.000000640 -0.000009383 -0.000001080 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:2.1371,-.0663,2.1886;-.9457,.8382,1.6026;-2.7789,-5.4524,.4871;1.3337,-2.488,1.2785;1.6106,-1.6386,1.7086;-3.0937,.7122,-1.0758;-2.97,.4355,-.1379;1.708,-3.1985,1.814;-4.0455,.685,-1.2362;-.1518,1.4156,1.6398;-.5005,2.3327,1.6826;-2.4912,-4.9948,1.2878;-3.3024,-4.8541,1.7934;-2.3786,-.204,1.3964;-2.9648,-.2777,2.1595;4.917,.303,.258;.7013,-.4133,-2.243;-.2071,-.8859,-2.1026;.6489,.4816,-1.7513;2.5572,-1.7288,-1.0887;3.1466,-1.0299,-.7259;2.1427,-2.128,-.2922;3.9673,.3299,.0884;3.7892,1.1895,-.3631;1.4432,-.9671,-1.7858;-1.3295,-2.5712,.6268;-1.7325,-3.4337,.8658;-.3867,-2.6043,.9035;-1.2909,3.9328,1.3347;-.6278,4.634,1.3189;-1.4946,3.7532,.3927;.5985,1.8099,-.9639;.4057,1.5907,-.0193;-.1729,2.3536,-1.2388;3.2057,2.6624,-1.1076;3.4608,2.6898,-2.0382;2.2465,2.4472,-1.1102;-1.796,3.1149,-1.2872;-2.3605,2.3074,-1.2687;-2.1233,3.6649,-2.0094;-1.5693,-1.5052,-1.8782;-2.1704,-.7479,-1.7137;2.7928,.1398,1.4916;-1.5049,-1.9624,-1.0066;1.3788,.529,2.022;-2.0537,-1.1179,1.2032; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OH3O CONF77 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:2.1371,-.0663,2.1886;-.9457,.8382,1.6026;-2.7789,-5.4524,.4871;1.3337,-2.488,1.2785;1.6106,-1.6386,1.7086;-3.0937,.7122,-1.0758;-2.97,.4355,-.1379;1.708,-3.1985,1.814;-4.0455,.685,-1.2362;-.1518,1.4156,1.6398;-.5005,2.3327,1.6826;-2.4912,-4.9948,1.2878;-3.3024,-4.8541,1.7934;-2.3786,-.204,1.3964;-2.9648,-.2777,2.1595;4.917,.303,.258;.7013,-.4133,-2.243;-.2071,-.8859,-2.1026;.6489,.4816,-1.7513;2.5572,-1.7288,-1.0887;3.1466,-1.0299,-.7259;2.1427,-2.128,-.2922;3.9673,.3299,.0884;3.7892,1.1895,-.3631;1.4432,-.9671,-1.7858;-1.3295,-2.5712,.6268;-1.7325,-3.4337,.8658;-.3867,-2.6043,.9035;-1.2909,3.9328,1.3347;-.6278,4.634,1.3189;-1.4946,3.7532,.3927;.5985,1.8099,-.9639;.4057,1.5907,-.0193;-.1729,2.3536,-1.2388;3.2057,2.6624,-1.1076;3.4608,2.6898,-2.0382;2.2465,2.4472,-1.1102;-1.796,3.1149,-1.2872;-2.3605,2.3074,-1.2687;-2.1233,3.6649,-2.0094;-1.5693,-1.5052,-1.8782;-2.1704,-.7479,-1.7137;2.7928,.1398,1.4916;-1.5049,-1.9624,-1.0066;1.3788,.529,2.022;-2.0537,-1.1179,1.2032; Optimization 14H2OH3O CONF77 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/CONF77/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 R53 1 1 1 2 2 3 4 4 4 4 6 6 6 6 7 10 10 10 11 12 12 14 14 16 17 17 17 18 19 20 20 20 21 23 23 24 26 26 26 26 29 29 31 32 32 32 34 35 35 38 38 41 41 5 43 45 10 14 12 5 8 22 28 7 9 39 42 14 11 33 45 29 13 27 15 46 23 18 19 25 41 32 21 22 25 23 24 43 35 27 28 44 46 30 31 38 33 34 37 38 36 37 39 40 42 44 1.7261 0.9789 0.9784 0.9824 1.7838 0.9661 0.9916 0.9652 1.8031 1.7646 0.9856 0.9656 1.7663 1.8416 1.7642 0.9821 1.759 1.8096 1.8183 0.9661 1.7862 0.9651 0.989 0.9651 1.0335 1.0223 1.0326 1.5131 1.545 0.9836 0.9826 1.5189 1.7848 0.9872 1.8397 1.7505 0.9816 0.9831 1.752 1.723 0.9652 0.9804 1.8222 0.9887 0.983 1.773 1.7934 0.9652 0.9831 0.9853 0.9649 0.9807 0.9864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A69 A70 5 5 43 5 5 5 8 8 22 7 7 7 9 9 39 2 2 2 11 11 33 3 3 13 2 2 2 7 7 15 18 18 19 21 21 22 16 16 16 21 21 24 27 27 27 28 28 44 11 11 30 19 19 19 33 33 34 32 24 24 36 31 31 31 34 34 39 18 18 42 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 34 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 22 28 22 28 28 9 39 42 39 42 42 11 33 45 33 45 45 13 27 27 7 15 46 15 46 46 19 25 25 22 25 25 21 24 43 24 43 43 28 44 46 44 46 46 30 31 31 33 34 37 34 37 37 38 36 37 37 34 39 40 39 40 40 42 44 44 101.4261 105.6926 105.6483 106.3602 94.6749 114.8945 117.1398 116.5824 105.3938 105.9005 107.7797 92.5321 114.6107 114.4738 118.0429 105.286 106.1945 113.7962 93.4814 138.4707 88.8497 104.6312 110.1572 110.6731 99.0936 116.1763 107.372 120.7799 105.9786 106.4576 106.8503 109.0283 107.0596 104.0337 104.6219 105.4539 120.7604 106.3875 119.4285 111.8255 88.6103 108.8811 107.1933 119.4187 119.1561 111.7188 109.7174 88.6687 110.1053 96.485 105.0844 107.6184 111.0181 103.6898 103.6962 109.8648 120.4984 162.2825 110.2364 98.1726 105.1596 88.5156 111.3731 123.1201 99.7925 124.6858 106.6737 105.1079 105.1836 104.4671 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 10 1 6 10 17 17 20 4 23 17 12 4 29 10 32 6 6 1 26 1 14 10 1 6 10 17 17 20 4 23 17 12 4 29 10 32 6 6 1 26 1 14 2 5 7 11 18 19 21 22 24 25 27 28 31 33 37 39 42 43 44 45 46 2 5 7 11 18 19 21 22 24 25 27 28 31 33 37 39 42 43 44 45 46 14 4 14 29 41 32 23 20 35 20 26 26 38 32 35 38 41 23 41 10 26 14 4 14 29 41 32 23 20 35 20 26 26 38 32 35 38 41 23 41 10 26 4 2 17 6 1 1 2 6 2 2 8 2 1 3 1 1 1 6 7 3 1 4 2 17 6 1 1 2 6 2 2 8 2 1 3 1 1 1 6 7 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.6573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5146 166.2988 166.8443 179.4735 177.8651 170.1407 173.4531 171.1018 178.9194 180.9497 175.374 170.8462 183.7274 171.0573 168.6096 168.1767 177.6464 174.7124 171.7771 175.6866 184.46 169.7117 181.2526 186.3211 176.7173 179.7217 179.2156 169.3072 181.9904 182.1764 179.9555 174.7202 175.505 170.3093 175.893 178.5271 177.1525 186.9284 174.6641 180.7591 189.7559 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 43 43 43 45 45 45 5 5 5 43 43 43 5 5 5 45 45 45 5 5 8 8 28 28 5 5 5 8 8 8 22 22 22 9 9 9 39 39 39 42 42 42 7 7 7 9 9 9 42 42 42 7 7 9 9 39 39 11 11 11 33 33 33 45 45 45 2 2 33 33 45 45 2 2 2 11 11 11 45 45 45 3 3 3 13 13 13 2 2 2 7 7 7 15 15 15 18 18 19 19 18 18 18 25 25 25 19 19 25 25 22 22 22 25 25 25 16 16 21 21 43 43 27 27 28 28 46 46 11 11 11 30 30 30 19 33 37 19 19 33 33 34 34 32 32 32 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 34 34 34 4 4 4 4 4 4 10 10 10 10 10 10 23 23 23 23 23 23 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 20 20 20 20 32 32 32 32 32 32 41 41 41 41 23 23 23 23 23 23 35 35 35 35 35 35 41 41 41 41 41 41 38 38 38 38 38 38 34 34 34 35 35 35 35 35 35 38 38 38 8 22 28 8 22 28 2 11 33 2 11 33 16 21 24 16 21 24 21 25 21 25 21 25 27 44 46 27 44 46 27 44 46 2 15 46 2 15 46 2 15 46 31 34 40 31 34 40 31 34 40 18 44 18 44 18 44 7 15 46 7 15 46 7 15 46 30 31 30 31 30 31 19 34 37 19 34 37 19 34 37 28 44 46 28 44 46 27 28 44 27 28 44 27 28 44 21 22 21 22 33 34 37 33 34 37 42 44 42 44 16 24 43 16 24 43 36 37 36 37 36 37 18 42 18 42 18 42 34 39 40 34 39 40 38 38 38 24 36 24 36 24 36 31 39 40 104.8982 -13.8623 -120.3466 -146.3247 94.9147 -11.5696 21.0384 -179.8788 -85.8545 126.5853 -74.3319 19.6924 -107.9096 15.8193 127.7108 143.3493 -92.9217 18.9698 18.5917 -88.3448 -90.8924 162.171 134.715 27.7784 -136.1665 90.7467 -3.6904 -9.6873 -142.774 122.7888 122.4757 -10.611 -105.0482 -148.9517 -19.7334 101.4678 -21.4759 107.7424 -131.0564 96.4112 -134.3705 -13.1694 -15.8902 73.577 -156.2918 102.1595 -168.3733 -38.2421 -116.2339 -26.7667 103.3644 -98.6256 9.0019 153.9054 -98.4671 10.8936 118.5211 61.5541 -69.3013 170.9628 -35.9048 -166.7602 73.5038 -130.7667 98.3779 -21.3581 -178.0712 -71.1366 -72.2752 34.6594 10.6037 117.5383 -48.0367 68.179 -164.2651 -154.0 -37.7843 89.7717 67.4631 -176.3212 -48.7653 -116.4371 12.0614 118.0193 128.5526 -102.9489 3.009 147.4101 21.2429 -90.1966 -110.1866 123.6462 12.2068 20.8031 -105.3641 143.1965 -142.1169 -33.0157 -27.0936 82.0075 57.735 -55.1309 173.7391 -58.4568 -171.3227 57.5474 24.8739 -84.7236 139.9691 30.3716 101.6353 -129.6507 -21.1171 -150.2398 -21.5257 87.0079 74.5002 -176.9743 -61.6438 46.8817 -155.0557 -46.5302 -141.7946 109.6563 -14.185 -122.7341 95.6312 -12.9179 -39.3111 59.775 -170.8097 71.9879 171.074 -59.5107 97.9008 -17.4004 -140.7297 -57.5492 54.462 55.6007 167.6119 176.5593 -71.4295 56.2159 -55.2212 -173.4854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00033 0.00046 0.00055 0.00087 0.00097 0.00116 0.00128 0.00131 0.00137 0.00155 0.00164 0.00170 0.00185 0.00214 0.00234 0.00259 0.00277 0.00340 0.00345 0.00352 0.00385 0.00397 0.00414 0.00440 0.00472 0.00484 0.00489 0.00522 0.00554 0.00598 0.00605 0.00630 0.00662 0.00676 0.00688 0.00701 0.00725 0.00757 0.00805 0.00816 0.00865 0.00890 0.00924 0.00943 0.00963 0.01010 0.01017 0.01044 0.01056 0.01082 0.01106 0.01127 0.01153 0.01195 0.01219 0.01254 0.01261 0.01291 0.01303 0.01340 0.01362 0.01389 0.01397 0.01416 0.01458 0.01499 0.01541 0.01565 0.01577 0.01645 0.01677 0.01696 0.01771 0.01802 0.01833 0.01893 0.01962 0.02053 0.02138 0.02279 0.02322 0.02389 0.02649 0.03106 0.03494 0.03761 0.03796 0.03868 0.03998 0.04054 0.04442 0.04601 0.04934 0.05114 0.05181 0.05280 0.05338 0.05542 0.05855 0.07475 0.26823 0.26883 0.28630 0.32082 0.33066 0.35523 0.36851 0.38711 0.40056 0.40877 0.42074 0.42830 0.43402 0.43819 0.44520 0.44779 0.44956 0.45561 0.45833 0.46042 0.46571 0.46911 0.52323 0.52592 0.52605 0.52610 0.52629 0.52653 0.52664 0.52681 0.52830 Angle between quadratic step and forces= 76.36 degrees. 1 2 3 0.00402052 0.00002244 0.00000000 0.00001568 0.00000378 0.00000378 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 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 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 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-2.28717 1.68333 -2.34396 -0.23030 -0.27829 1.28220 -2.73226 1.78137 -2.94133 -0.67260 -2.02948 -0.46900 1.79973 -1.71952 0.15841 2.68760 -1.71766 0.19093 2.06887 1.07210 -1.21121 2.98188 -0.62762 -2.91093 1.28216 -2.27974 1.72013 -0.36996 -3.10702 -1.24059 -1.26174 0.60469 0.17977 2.04621 -0.83748 1.19040 -2.86190 -2.68651 -0.65864 1.57225 1.17702 -3.07829 -0.84740 -2.03195 0.21356 2.06255 2.24199 -1.79569 0.05330 2.56973 0.37013 -1.57598 -1.92387 2.15972 0.21360 0.36008 -1.83952 2.49755 -2.48234 -0.57821 -0.47444 1.42969 1.00963 -0.96076 3.03718 -1.01875 -2.98914 1.00880 0.43451 -1.47827 2.44366 0.53088 1.77545 -2.26677 -0.36932 -2.62082 -0.37986 1.51759 1.30776 -3.08288 -1.06285 0.82969 -2.69333 -0.80079 -2.47749 1.91101 -0.24783 -2.14251 1.66807 -0.22662 -0.68571 1.04366 -2.97796 1.25612 2.98548 -1.03613 1.70624 -0.30695 -2.46748 -1.01324 0.93821 0.96124 2.91269 3.07952 -1.25222 0.98368 -0.96168 -3.02474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.038296 0.004021 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.049445e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1451.4905531254 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) -0.0480698105 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.265755 0.000000 7.488114 6.646498 0.000000 2.708915 4.045217 5.131004 0.000000 1.726124 3.560883 5.941804 0.991565 0.000000 6.214786 3.435613 6.367353 5.948548 5.950533 0.000000 5.634431 2.699846 5.924031 5.392069 5.356567 0.985642 0.000000 3.183557 4.835457 5.193562 0.965249 1.566555 6.833783 6.236954 0.000000 7.107686 4.206134 6.499343 6.732578 6.786945 0.965646 1.557395 7.582142 0.000000 2.781471 0.982408 7.443125 4.192315 3.526877 4.064952 3.473173 4.977930 4.895566 0.000000 3.601185 1.561504 8.199276 5.173661 4.497601 4.118184 3.607206 5.957305 4.878725 0.982070 0.000000 6.820716 6.042435 0.966085 4.573133 5.316568 6.206360 5.634705 4.597471 6.406780 6.833030 7.603363 0.000000 7.257226 6.163826 1.529147 5.230358 5.872347 6.265729 5.640970 5.276897 6.357119 7.018546 7.714520 0.966145 0.000000 4.586782 1.783804 5.341584 4.360243 4.250807 2.731659 1.764215 5.083541 3.240277 2.764284 3.169261 4.793356 4.757614 0.000000 5.106410 2.373258 5.441358 4.913094 4.794755 3.385764 2.405538 5.521412 3.691320 3.324281 3.621446 4.820251 4.603419 0.965131 0.000000 3.404630 6.038669 9.612701 4.655260 4.099543 8.131285 7.898039 4.997926 9.094271 5.370298 5.958080 9.165605 9.824044 7.401300 8.128743 0.000000 4.671311 4.366567 6.705040 4.135883 4.235950 4.126808 4.316228 5.022976 4.975080 4.375891 4.939112 6.606707 7.214067 4.772225 5.730650 4.953854 0.000000 4.957945 4.152835 5.845790 4.046288 4.288991 3.455500 3.638622 4.935107 4.236928 4.393773 4.977250 5.796090 6.364440 4.174065 5.112732 5.765617 1.033543 0.000000 4.247105 3.730719 7.209128 4.297318 4.170202 3.810018 3.962485 5.232201 4.726930 3.607341 4.066872 7.006166 7.526398 4.420774 5.378619 4.720832 1.022349 1.651058 0.000000 3.698785 5.109023 6.694891 2.770743 2.954485 6.155515 6.011434 3.362536 7.031588 4.966936 5.790098 6.465292 7.239345 5.732564 6.568756 3.392761 2.550953 3.062588 2.994361 0.000000 3.231426 5.065399 7.492759 3.070942 2.942239 6.488302 6.317079 3.636444 7.411305 4.738828 5.514467 7.180536 7.909559 5.976130 6.800065 2.424695 2.943002 3.628084 3.094239 0.983631 0.000000 3.225679 4.682596 5.990057 1.803114 2.127406 6.008386 5.721467 2.402246 6.862842 4.642729 5.548400 5.673403 6.436625 5.195728 5.959979 3.729534 2.970515 3.215906 3.342242 0.982648 1.549804 0.000000 2.813768 5.166065 8.894054 4.036402 3.471828 7.166500 6.941751 4.531141 8.129314 4.533472 5.149163 8.455888 9.090028 6.501242 7.260350 0.965137 4.081004 4.868664 3.797285 2.759017 1.784827 3.084670 0.000000 3.289014 5.138688 9.379631 4.716840 4.127483 6.936110 6.804811 5.322197 7.899329 4.426480 4.888037 8.967391 9.563807 6.563474 7.357501 1.563244 3.954529 4.827366 3.505697 3.249791 2.338887 3.704351 0.987223 0.000000 4.133900 4.521852 6.565786 3.422748 3.562273 4.889526 4.915196 4.243559 5.758244 4.467253 5.166908 6.414700 7.102100 5.031381 5.955787 4.225872 1.032595 1.682371 1.652528 1.518882 2.007194 2.016930 3.400886 3.489863 0.000000 4.553153 3.566968 3.228214 2.743043 3.268703 4.097750 3.509427 3.321092 4.631459 4.278799 5.084335 2.767691 3.234935 2.701199 3.206759 6.885956 4.125115 3.398473 4.346121 4.331151 4.923542 3.619035 6.063185 6.428389 4.010211 0.000000 5.297495 4.405826 2.305031 3.235165 3.887090 4.776079 4.184459 3.576559 5.170345 5.158918 5.952926 1.786213 2.311383 3.336221 3.626683 7.651720 4.970998 4.198728 5.277260 5.012769 5.667246 4.250060 6.874342 7.305737 4.816642 0.981566 0.000000 3.803008 3.556978 3.742618 1.764641 2.360143 4.716379 4.122893 2.360101 5.365154 4.093615 4.999465 3.207911 3.788747 3.157902 3.692887 6.082668 3.985553 3.467198 4.200342 3.660818 4.197397 2.838032 5.313298 5.782363 3.641592 0.983117 1.581293 0.000000 5.336117 3.125378 9.540156 6.936767 6.292778 4.408259 4.149564 7.751112 4.974518 2.779747 1.818301 9.008069 9.025923 4.277870 4.605562 7.271420 5.971330 6.017412 5.019678 7.261847 6.968937 7.153373 6.494867 6.017924 6.420474 6.542555 7.394691 6.613489 0.000000 5.522179 3.819670 10.346693 7.387282 6.671381 5.214960 5.023481 8.188387 5.814145 3.269155 2.333314 9.807481 9.869303 5.145620 5.503933 7.115372 6.318900 6.507905 5.319680 7.511722 7.106841 7.483103 6.415201 5.848365 6.730628 7.272301 8.155631 7.254268 0.965187 0.000000 5.568123 3.203538 9.295182 6.909159 6.359647 3.736429 3.669471 7.784826 4.309758 2.970302 2.161024 8.849935 8.905943 4.177073 4.640191 7.282277 5.397019 5.422628 4.460351 6.975932 6.757960 6.948977 6.453253 5.921343 5.971442 6.330869 7.206411 6.473527 0.980377 1.544419 0.000000 3.978196 3.148902 8.139552 4.903132 4.478655 3.853504 3.912170 5.833679 4.786035 2.738163 2.912930 7.805101 8.199289 4.299946 5.177924 4.734304 2.566879 3.035225 1.544963 4.046499 3.822780 4.282883 3.827102 3.305514 3.016762 5.043948 6.023015 4.893155 3.655165 3.832873 3.161952 0.000000 3.258643 2.241231 7.746150 4.379654 3.855604 3.759432 3.569807 5.290919 4.702576 1.759001 2.065997 7.312250 7.653201 3.602406 4.427033 4.699723 3.007953 3.293748 2.070984 4.097735 3.857369 4.113490 3.779735 3.424500 3.277105 4.555199 5.531750 4.367814 3.193330 3.481492 2.908148 0.988651 0.000000 4.789577 3.311708 8.408543 5.661128 5.273133 3.354354 3.565766 6.609401 4.216766 3.027644 2.939803 8.109096 8.422566 4.283749 5.125157 5.688012 3.070550 3.352874 2.107773 4.913478 4.767654 5.132634 4.795705 4.221439 3.733454 5.391876 6.352582 5.405241 3.219705 3.456742 2.523360 0.983034 1.550489 0.000000 4.410570 5.282720 10.208239 5.977018 5.382720 6.594446 6.636154 6.717825 7.517102 4.513916 4.650809 9.839970 10.357087 6.758014 7.575882 3.218749 4.125637 5.022690 3.421655 4.438867 3.712410 4.974253 2.729698 1.750462 4.091440 7.139130 8.089694 6.684945 5.272431 4.946863 5.053131 2.746836 3.189532 3.395272 0.000000 5.216710 6.008361 10.564360 6.506511 6.016322 6.913616 7.074422 7.251457 7.810668 5.310486 5.446385 10.273308 10.831993 7.366704 8.228906 3.618015 4.157634 5.122800 3.586846 4.608928 3.956859 5.291269 3.216880 2.272583 4.184214 7.597851 8.538201 7.175261 5.958145 5.636171 5.621012 3.181353 3.823255 3.735751 0.965232 0.000000 4.148748 4.487569 9.497837 5.558353 5.004332 5.615062 5.674844 6.380818 6.535326 3.791882 3.919050 9.142150 9.619255 5.890946 6.728603 3.687998 3.442809 4.256071 2.612851 4.187568 3.612160 4.648936 2.980085 2.125978 3.572008 6.402293 7.370360 6.042066 4.549505 4.352558 4.237987 1.773000 2.304826 2.424663 0.983066 1.547376 0.000000 6.137718 3.775945 8.804086 6.911619 6.570800 2.738895 3.142959 7.858444 3.311643 3.762779 3.333209 8.537021 8.675507 4.307652 4.975526 7.440419 4.426918 4.381274 3.623162 6.515432 6.474844 6.632661 6.547119 5.979616 5.234885 6.017699 6.893756 6.284490 2.792602 3.234923 1.822192 2.746146 2.962817 1.793396 5.025394 5.327158 4.101135 0.000000 6.149472 3.522026 7.966951 6.567420 6.340689 1.766258 2.270321 7.508060 2.339385 3.759357 3.488597 7.737903 7.845476 3.661956 4.335985 7.701323 4.210159 3.940756 3.552855 6.364461 6.462176 6.395747 6.767044 6.315689 5.045586 5.334489 6.157211 5.721832 3.250124 3.887265 2.366417 3.015919 3.118667 2.188205 5.579803 5.884300 4.611799 0.985330 0.000000 7.049558 4.735348 9.475561 7.785798 7.476069 3.245264 3.827306 8.740895 3.629369 4.718298 4.247231 9.273430 9.403445 5.160646 5.799305 8.124607 4.966244 4.938599 4.229053 7.200393 7.173514 7.396306 7.253833 6.617768 5.850224 6.816756 7.668733 7.127644 3.456496 3.775377 2.484528 3.455720 3.828592 2.473236 5.496934 5.668607 4.624524 0.964921 1.564461 0.000000 5.687471 4.242205 4.757957 4.399832 4.795324 2.807873 2.959190 5.219293 3.367540 4.787172 5.343350 4.801144 5.263047 3.615356 4.444900 7.064413 2.545774 1.513128 2.980553 4.207290 4.877875 4.084472 6.155427 6.186352 3.061598 2.732977 3.357891 3.216290 6.322344 6.985537 5.728242 4.065085 4.115890 4.153213 6.384631 6.551760 5.547204 4.663198 3.941227 5.201276 0.000000 5.852179 3.874775 5.229319 4.925471 5.177049 1.841555 2.126780 5.787292 2.407739 4.472376 4.879993 5.210386 5.517454 3.164162 3.981734 7.431297 2.939155 2.006203 3.075950 4.868543 5.415335 4.746448 6.486978 6.410537 3.620973 3.083781 3.749567 3.671195 5.654720 6.367258 5.015337 3.843357 3.869945 3.719567 6.395345 6.605576 5.484712 3.904261 3.093438 4.422931 0.980695 0.000000 0.978854 3.804727 7.957694 3.013241 2.146417 6.447432 5.995988 3.524895 7.382452 3.212495 3.961180 7.370580 7.885499 5.183675 5.811218 2.461893 4.315968 4.792636 3.902505 3.194563 2.531983 2.957634 1.839729 2.352593 3.713259 5.009058 5.799999 4.240911 5.575693 5.650502 5.713693 3.692390 3.175902 4.599122 3.645571 4.405478 3.520240 6.134368 6.234882 6.989338 5.752373 5.974591 0.000000 5.202795 3.868362 4.004234 3.681789 4.145315 3.111693 2.941324 4.450459 3.676469 4.499545 5.166169 3.928397 4.408276 3.103205 3.872212 6.926218 2.965747 2.011045 3.341612 4.069577 4.752337 3.720603 6.033115 6.194865 3.207639 1.751993 2.392142 2.304509 6.346793 7.049160 5.884432 4.319302 4.153292 4.522897 6.602202 6.882252 5.790370 5.093396 4.362624 5.749310 0.986374 1.554999 5.397270 0.000000 0.978421 2.382135 7.444435 3.107615 2.202365 5.443584 4.856489 3.747849 6.329575 1.809643 2.626813 6.784417 7.137517 3.879032 4.420046 3.960027 4.420062 4.639930 3.843516 4.020292 3.620285 3.605418 3.237075 3.454667 4.091710 4.346605 5.169211 3.766460 4.380140 4.622931 4.615895 3.341411 2.498217 4.045976 4.205159 5.048600 3.773983 5.264712 5.288974 6.192737 5.295391 5.308796 1.559527 4.867817 0.000000 4.431710 2.283327 4.452655 3.654759 3.735472 3.102353 2.247491 4.341973 3.628889 3.197963 3.814361 3.902380 3.983297 0.989008 1.565394 7.176620 4.467991 3.793701 4.311799 5.185202 5.547324 4.568015 6.292178 6.474357 4.602786 1.723000 2.362226 2.253494 5.109732 5.927166 4.969638 4.505857 3.857461 4.642494 6.876964 7.444141 6.045992 4.917876 4.235275 5.762026 3.143243 2.942676 5.015331 2.428568 3.894234 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:.6463,-2.0157,2.1895;.0192,1.1475,1.6737;-6.1173,-.2256,-.479;-1.6902,-2.4327,.8839;-.8899,-2.2882,1.4511;-.7235,3.1102,-1.0465;-1.0445,2.8174,-.1618;-2.202,-3.1321,1.3089;-1.1841,3.9378,-1.2344;.8959,.7302,1.8236;1.51,1.4754,2.0028;-5.7055,-.2999,.3918;-6.0548,.4495,.8917;-1.5419,1.9082,1.266;-2.0058,2.3434,1.9918;2.6066,-4.1621,.4169;.3257,-.6865,-2.2772;-.5433,-.1283,-2.2381;.996,-.2356,-1.6506;-.0827,-3.0067,-1.2987;.7498,-3.2043,-.8136;-.7488,-2.8805,-.5873;2.1949,-3.3098,.2287;2.9175,-2.7145,-.0845;.139,-1.6273,-1.8947;-2.9544,-.1095,.1568;-3.929,-.1866,.2444;-2.5678,-.9646,.4496;2.5575,2.9576,1.8937;3.4854,2.7173,2.0076;2.4474,3.1003,.93;1.9956,.4067,-.6631;1.5696,.4179,.229;2.1315,1.3584,-.8681;4.0162,-1.453,-.5998;4.3052,-1.612,-1.507;3.366,-.7183,-.6622;2.0072,3.1472,-.8376;1.0353,3.2498,-.963;2.432,3.7381,-1.4712;-1.7714,.7513,-2.1516;-1.4359,1.6332,-1.8845;1.2479,-2.4513,1.552;-2.2666,.4267,-1.3627;.8166,-1.0564,2.0999;-2.1419,1.1936,.9382; 0.2942967 0.2398388 0.1801400 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= 9.88D-05 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= 515 512 512 512 515 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67248675464 -1147.67248675 1 1.143719002948e+03 -5.596679892496e+03 1.853828915594e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14094 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287311. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 133386 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.39D+01 1.29D+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= 2.10D+00 1.34D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 2.12D-02 1.47D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 5.60D-05 4.45D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 8.89D-08 1.97D-05. 76 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 9.57D-11 5.57D-07. 4 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 6.93D-14 2.42D-08. 1 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 4.04D-17 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 771 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.122 0.844 167.756 -0.096 -1.180 157.727 157.542 0.208 155.578 -0.922 -1.546 147.181 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18432.900S Tue Nov 5 14:32:32 2024 -19.16815 -19.14040 -19.13538 -19.13349 -19.13341 -19.13239 -19.13153 -19.13131 -19.12655 -19.12620 -19.12607 -19.12601 -19.12236 -19.12090 -19.11607 -1.07330 -1.03526 -1.03114 -1.02951 -1.02733 -1.02220 -1.02172 -1.01704 -1.01485 -1.01167 -1.00836 -1.00765 -1.00188 -0.99781 -0.99472 -0.56886 -0.56758 -0.55169 -0.54854 -0.54521 -0.54265 -0.54132 -0.54122 -0.53763 -0.53693 -0.53568 -0.53270 -0.53169 -0.53090 -0.53024 -0.52471 -0.45027 -0.44485 -0.44253 -0.43106 -0.42587 -0.41449 -0.41086 -0.40924 -0.40581 -0.40223 -0.39801 -0.38689 -0.38198 -0.38031 -0.36764 -0.34056 -0.33596 -0.33485 -0.33339 -0.33225 -0.33174 -0.33120 -0.32993 -0.32874 -0.32673 -0.32537 -0.32341 -0.32031 -0.31798 -0.00379 0.02050 0.02380 0.04445 0.04563 0.05383 0.06482 0.07194 0.07945 0.08082 0.09513 0.10161 0.10534 0.11000 0.11253 0.11361 0.12095 0.12484 0.12700 0.13160 0.13944 0.14213 0.14675 0.15266 0.15596 0.15755 0.16364 0.16819 0.17131 0.17424 0.17885 0.18077 0.18569 0.18651 0.18966 0.19746 0.20256 0.20523 0.20733 0.21061 0.21882 0.22100 0.22654 0.22973 0.23063 0.23769 0.24422 0.24719 0.24928 0.25065 0.25274 0.25966 0.26103 0.26611 0.27104 0.27138 0.27361 0.27524 0.28146 0.28190 0.28504 0.28710 0.28901 0.29332 0.29535 0.30078 0.30448 0.30714 0.31085 0.31563 0.32143 0.32830 0.34130 0.34390 0.35070 0.36779 0.37398 0.37882 0.39232 0.41320 0.41904 0.42324 0.43999 0.44791 0.46100 0.47382 0.48000 0.48068 0.48961 0.49915 0.50290 0.50856 0.51813 0.52384 0.53861 0.54267 0.54934 0.55179 0.55834 0.56227 0.57678 0.58484 0.58857 0.59307 0.60481 0.61057 0.61816 0.62059 0.63804 0.63948 0.64527 0.65239 0.65980 0.66450 0.68031 0.68434 0.69289 0.69775 0.70793 0.71511 0.72759 0.72984 0.92098 0.93231 0.94645 0.95581 0.95967 0.96655 0.97016 0.98305 0.98683 0.99367 0.99784 1.00028 1.00974 1.01433 1.02331 1.03122 1.03943 1.04214 1.04749 1.05612 1.05842 1.06371 1.06869 1.06948 1.07360 1.08284 1.08341 1.08634 1.09133 1.10168 1.10639 1.11381 1.11895 1.12193 1.12745 1.13017 1.13625 1.14314 1.14996 1.15644 1.16587 1.17163 1.18008 1.18854 1.21140 1.21180 1.23829 1.24872 1.26257 1.27482 1.28272 1.28955 1.29240 1.29760 1.30245 1.30407 1.30640 1.31287 1.31674 1.33060 1.33744 1.34140 1.34879 1.36149 1.36385 1.37616 1.38317 1.39009 1.39288 1.39373 1.40381 1.40740 1.41485 1.42877 1.43933 1.45312 1.45982 1.46697 1.48600 1.48910 1.51358 1.52528 1.52852 1.54175 1.54778 1.56497 1.56951 1.57320 1.57517 1.58087 1.58958 1.59548 1.59861 1.61402 1.62385 1.62880 1.63187 1.63904 1.64639 1.65744 1.66383 1.68969 1.69528 1.69691 1.69851 1.70919 1.71396 1.73215 1.74323 1.75731 1.76705 1.77573 1.78453 1.79966 1.81166 1.82715 1.83264 1.84947 1.87644 1.88443 1.90148 1.96835 2.02278 2.02759 2.02871 2.04142 2.04610 2.05341 2.06126 2.08620 2.19948 2.21306 2.22078 2.22976 2.23718 2.26119 2.27890 2.28731 2.31000 2.31732 2.33007 2.33916 2.34603 2.35499 2.37508 2.38046 2.40534 2.40803 2.44262 2.45490 2.46262 2.48929 2.50507 2.54896 2.55343 2.56458 2.57540 2.58676 2.59351 2.60169 2.60794 2.61241 2.68736 2.70021 2.71309 2.71485 2.72105 2.73701 2.73764 2.74002 2.75058 2.77334 2.78715 2.80486 2.80888 2.82345 2.83431 2.84573 2.86658 2.87497 2.88576 2.88740 2.92909 2.94960 3.06474 3.07284 3.07610 3.08640 3.09207 3.09432 3.09947 3.10922 3.11124 3.11455 3.11799 3.11948 3.12805 3.13473 3.14015 3.14265 3.14432 3.15372 3.15665 3.16247 3.16490 3.16776 3.17534 3.17830 3.18801 3.19040 3.19961 3.20691 3.28342 3.29046 3.29663 3.30172 3.30515 3.30812 3.31423 3.31762 3.32323 3.32612 3.33522 3.33846 3.34785 3.35305 3.36064 3.38835 3.53118 3.66460 3.67155 3.68853 3.70892 3.71096 3.71438 3.71672 3.73106 3.73652 3.73853 3.75506 3.76439 3.76863 3.79151 3.86642 3.88851 3.89771 3.91084 3.91620 3.91959 3.92365 3.92691 3.93252 3.93873 3.94859 3.95965 3.96564 3.96994 3.97676 3.99370 4.96754 4.97680 5.00691 5.00940 5.01228 5.02541 5.03416 5.04294 5.04762 5.05825 5.06658 5.07953 5.09341 5.11442 5.21006 5.37295 5.38035 5.38705 5.40170 5.42106 5.44723 5.45727 5.46574 5.47196 5.48512 5.49318 5.51428 5.52470 5.55068 5.58906 5.64985 5.65732 5.66531 5.66999 5.67062 5.67373 5.68111 5.69009 5.72387 5.72908 5.73778 5.74665 5.76588 5.76902 5.78729 49.85985 49.87005 49.88752 49.88911 49.90156 49.91715 49.92433 49.92787 49.93234 49.93455 49.94081 49.95796 49.96780 49.97788 49.98700 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 -0.761891 0.431139 0.323249 -0.750053 0.406894 -0.719179 0.394492 0.346452 0.348612 -0.852041 0.421736 -0.642845 0.322244 -0.758984 0.347380 0.353422 -0.735290 0.517434 0.504795 -0.743248 0.388859 0.386457 -0.769246 0.422718 0.507271 -0.895786 0.505287 0.411357 -0.705557 0.308711 0.402275 -0.786123 0.407257 0.433852 -0.731357 0.315729 0.407575 -0.764142 0.407443 0.356304 -0.765891 0.377125 0.381744 0.418792 0.402569 0.422462 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 0.022421 0.003293 0.023925 0.000834 0.002648 0.010857 0.794209 0.032068 0.006895 0.020858 0.005429 0.054986 -0.008054 -0.000395 0.030026 1.00000 -1.75115217e+00 2.53255860e+00 -7.93611660e-01 1.70121708e+02 8.44367696e-01 1.67756331e+02 -9.59926583e-02 -1.18026587e+00 1.57727073e+02 -3.5129 -0.0008 -0.0006 0.0009 5.2990 8.5117 15.1303 20.9274 31.7127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3797 20.7366 31.6446 40.0018 42.8290 47.4095 51.8102 57.1777 61.3203 64.3255 69.3963 72.6006 77.8357 84.3616 93.2612 101.6865 118.3245 141.7390 155.5717 161.1349 170.2136 178.1222 180.9497 190.3220 192.1023 198.6481 200.1757 202.8376 217.7168 225.0594 227.7428 242.7621 252.9810 254.6259 257.7930 258.9265 263.0027 268.1692 271.3597 276.1802 281.7690 285.1545 293.1357 299.8324 305.0789 315.7003 327.8784 331.2420 341.1843 385.7768 406.1236 423.8015 458.8356 463.6407 472.6466 524.2158 558.1725 570.1302 574.7322 577.7560 609.3164 639.9280 653.5913 655.7657 667.0599 680.5220 686.7068 705.5292 716.0591 721.7692 726.0839 742.5321 762.3524 780.6816 786.1560 791.8933 815.0168 824.4802 854.5606 871.4183 895.6634 937.9658 990.0334 1051.9426 1330.6883 1590.6283 1596.0555 1603.7408 1608.8856 1609.2690 1611.1167 1619.4518 1623.2919 1631.9051 1635.4148 1648.6589 1656.9734 1661.7415 1670.1260 1736.5554 1741.8490 2404.5269 2512.2639 2752.6714 3242.8971 3286.7016 3310.6665 3331.4129 3354.5056 3358.6165 3399.6674 3420.8303 3435.1687 3438.6432 3446.4597 3459.9551 3470.9706 3475.5842 3477.2568 3504.0922 3513.4727 3519.7478 3558.0306 3779.2596 3826.4883 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF77/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 CONF77 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 1451.4905531254 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) -0.0480698105 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.265755 0.000000 7.488114 6.646498 0.000000 2.708915 4.045217 5.131004 0.000000 1.726124 3.560883 5.941804 0.991565 0.000000 6.214786 3.435613 6.367353 5.948548 5.950533 0.000000 5.634431 2.699846 5.924031 5.392069 5.356567 0.985642 0.000000 3.183557 4.835457 5.193562 0.965249 1.566555 6.833783 6.236954 0.000000 7.107686 4.206134 6.499343 6.732578 6.786945 0.965646 1.557395 7.582142 0.000000 2.781471 0.982408 7.443125 4.192315 3.526877 4.064952 3.473173 4.977930 4.895566 0.000000 3.601185 1.561504 8.199276 5.173661 4.497601 4.118184 3.607206 5.957305 4.878725 0.982070 0.000000 6.820716 6.042435 0.966085 4.573133 5.316568 6.206360 5.634705 4.597471 6.406780 6.833030 7.603363 0.000000 7.257226 6.163826 1.529147 5.230358 5.872347 6.265729 5.640970 5.276897 6.357119 7.018546 7.714520 0.966145 0.000000 4.586782 1.783804 5.341584 4.360243 4.250807 2.731659 1.764215 5.083541 3.240277 2.764284 3.169261 4.793356 4.757614 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0.2942967 0.2398388 0.1801400 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= 9.88D-05 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= 515 512 512 512 515 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67248675465 -1147.67248675 1 1.143718967039e+03 -5.596679884322e+03 1.853828943331e+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. PT214.100S Tue Nov 5 14:33:00 2024 -19.16815 -19.14040 -19.13538 -19.13349 -19.13341 -19.13239 -19.13153 -19.13131 -19.12655 -19.12620 -19.12607 -19.12601 -19.12236 -19.12089 -19.11607 -1.07330 -1.03526 -1.03114 -1.02951 -1.02733 -1.02220 -1.02172 -1.01704 -1.01485 -1.01167 -1.00836 -1.00765 -1.00188 -0.99781 -0.99472 -0.56886 -0.56758 -0.55169 -0.54854 -0.54521 -0.54265 -0.54132 -0.54122 -0.53763 -0.53693 -0.53568 -0.53270 -0.53169 -0.53090 -0.53024 -0.52471 -0.45027 -0.44485 -0.44253 -0.43106 -0.42587 -0.41449 -0.41086 -0.40924 -0.40581 -0.40223 -0.39801 -0.38689 -0.38198 -0.38031 -0.36763 -0.34056 -0.33596 -0.33485 -0.33339 -0.33225 -0.33174 -0.33120 -0.32993 -0.32874 -0.32673 -0.32537 -0.32341 -0.32031 -0.31798 -0.00379 0.02050 0.02380 0.04445 0.04563 0.05383 0.06482 0.07194 0.07945 0.08082 0.09513 0.10161 0.10534 0.11000 0.11253 0.11361 0.12095 0.12484 0.12700 0.13160 0.13944 0.14213 0.14675 0.15266 0.15596 0.15755 0.16364 0.16819 0.17131 0.17424 0.17885 0.18077 0.18569 0.18651 0.18966 0.19746 0.20256 0.20523 0.20733 0.21061 0.21882 0.22100 0.22654 0.22973 0.23063 0.23769 0.24422 0.24719 0.24928 0.25065 0.25274 0.25966 0.26103 0.26611 0.27104 0.27138 0.27361 0.27524 0.28146 0.28190 0.28504 0.28710 0.28901 0.29332 0.29535 0.30078 0.30448 0.30714 0.31085 0.31563 0.32143 0.32830 0.34130 0.34390 0.35070 0.36779 0.37398 0.37882 0.39232 0.41320 0.41904 0.42324 0.43999 0.44791 0.46100 0.47382 0.48000 0.48068 0.48961 0.49915 0.50290 0.50856 0.51813 0.52384 0.53861 0.54267 0.54934 0.55179 0.55834 0.56227 0.57678 0.58484 0.58857 0.59307 0.60481 0.61057 0.61816 0.62059 0.63804 0.63948 0.64527 0.65239 0.65980 0.66450 0.68031 0.68434 0.69289 0.69775 0.70793 0.71511 0.72759 0.72984 0.92098 0.93231 0.94645 0.95581 0.95967 0.96655 0.97016 0.98305 0.98683 0.99367 0.99784 1.00028 1.00974 1.01433 1.02331 1.03122 1.03943 1.04214 1.04749 1.05612 1.05842 1.06371 1.06869 1.06948 1.07360 1.08284 1.08341 1.08634 1.09133 1.10168 1.10639 1.11381 1.11895 1.12193 1.12745 1.13017 1.13625 1.14314 1.14996 1.15644 1.16587 1.17163 1.18008 1.18854 1.21140 1.21180 1.23829 1.24872 1.26257 1.27482 1.28272 1.28955 1.29240 1.29760 1.30245 1.30407 1.30640 1.31287 1.31674 1.33060 1.33744 1.34140 1.34879 1.36149 1.36385 1.37616 1.38317 1.39009 1.39288 1.39373 1.40381 1.40740 1.41485 1.42877 1.43933 1.45312 1.45982 1.46697 1.48600 1.48910 1.51358 1.52528 1.52852 1.54175 1.54778 1.56497 1.56951 1.57320 1.57517 1.58087 1.58958 1.59548 1.59861 1.61402 1.62385 1.62880 1.63187 1.63904 1.64639 1.65744 1.66383 1.68969 1.69528 1.69691 1.69851 1.70919 1.71396 1.73215 1.74323 1.75731 1.76705 1.77573 1.78453 1.79966 1.81166 1.82715 1.83264 1.84947 1.87644 1.88443 1.90148 1.96835 2.02278 2.02759 2.02871 2.04142 2.04610 2.05341 2.06126 2.08620 2.19948 2.21306 2.22078 2.22976 2.23718 2.26119 2.27890 2.28731 2.31000 2.31732 2.33007 2.33916 2.34603 2.35499 2.37508 2.38046 2.40534 2.40803 2.44262 2.45490 2.46262 2.48929 2.50507 2.54896 2.55343 2.56458 2.57540 2.58676 2.59351 2.60169 2.60794 2.61241 2.68736 2.70021 2.71309 2.71485 2.72105 2.73701 2.73764 2.74002 2.75058 2.77334 2.78715 2.80486 2.80888 2.82345 2.83431 2.84573 2.86658 2.87497 2.88576 2.88740 2.92909 2.94960 3.06474 3.07284 3.07610 3.08640 3.09207 3.09432 3.09947 3.10922 3.11124 3.11455 3.11799 3.11948 3.12805 3.13473 3.14015 3.14265 3.14432 3.15372 3.15665 3.16247 3.16490 3.16776 3.17534 3.17830 3.18801 3.19040 3.19961 3.20691 3.28342 3.29046 3.29663 3.30172 3.30515 3.30812 3.31423 3.31762 3.32323 3.32612 3.33522 3.33846 3.34785 3.35305 3.36064 3.38835 3.53118 3.66460 3.67156 3.68853 3.70892 3.71096 3.71438 3.71672 3.73106 3.73652 3.73853 3.75506 3.76439 3.76863 3.79151 3.86642 3.88851 3.89771 3.91084 3.91620 3.91959 3.92365 3.92691 3.93252 3.93873 3.94859 3.95965 3.96564 3.96994 3.97676 3.99370 4.96754 4.97680 5.00691 5.00940 5.01228 5.02541 5.03416 5.04294 5.04762 5.05825 5.06658 5.07953 5.09341 5.11442 5.21006 5.37295 5.38035 5.38705 5.40169 5.42106 5.44723 5.45727 5.46574 5.47196 5.48512 5.49318 5.51428 5.52470 5.55068 5.58906 5.64985 5.65732 5.66531 5.66999 5.67062 5.67373 5.68111 5.69009 5.72387 5.72908 5.73778 5.74665 5.76588 5.76902 5.78729 49.85985 49.87005 49.88752 49.88911 49.90156 49.91715 49.92434 49.92787 49.93234 49.93455 49.94081 49.95796 49.96780 49.97788 49.98700 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 -0.761891 0.431139 0.323249 -0.750053 0.406894 -0.719178 0.394491 0.346452 0.348611 -0.852040 0.421736 -0.642844 0.322243 -0.758986 0.347380 0.353422 -0.735288 0.517433 0.504794 -0.743250 0.388860 0.386457 -0.769245 0.422718 0.507270 -0.895785 0.505287 0.411356 -0.705559 0.308711 0.402276 -0.786123 0.407257 0.433852 -0.731357 0.315729 0.407575 -0.764142 0.407443 0.356304 -0.765890 0.377125 0.381744 0.418791 0.402568 0.422463 1.00000 -4.4510 6.4371 -2.0172 8.0819 -31.6587 -55.7340 -109.1145 -13.3015 -19.3407 -9.2913 33.8437 9.7684 -43.6121 -13.3015 -19.3407 -9.2913 -228.9124 40.0392 -5.1396 21.4808 67.2884 -19.5177 3.0176 33.9953 -27.2701 -12.2883 -1737.1513 -2026.7992 -1410.3547 -268.6002 -53.5490 -214.0071 -382.6986 -149.5690 10.4518 -695.8891 -644.9840 -671.5424 98.8572 -150.2083 -12.1909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF77 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6724868 RMSD=7.042e-09 Dipole=-3.0841031,-0.4121553,-0.6547003 Quadrupole=19.7812033,6.2924785,-26.0736818,11.8709988,-4.2701858,-22.502747 PG=C01 [X(H31O15)] 0 2.1371349457 -0.0663384243 2.1886166609 0 -0.9456578203 0.8381682887 1.6026019709 0 -2.7789038057 -5.4523657636 0.4871085237 0 1.3336823823 -2.487994943 1.2785274597 0 1.6106093316 -1.6385536664 1.7086007213 0 -3.0936747918 0.7121751424 -1.075753544 0 -2.969964881 0.435507807 -0.1378611724 0 1.7080398431 -3.1985200166 1.8139862008 0 -4.0455020988 0.6849982761 -1.2362473755 0 -0.1517691588 1.415648006 1.6397849347 0 -0.5004726354 2.3327268385 1.6826074467 0 -2.4911654073 -4.9947846158 1.2878241855 0 -3.3023662421 -4.8541312619 1.7933987324 0 -2.3786085419 -0.2039789309 1.3963516199 0 -2.964814728 -0.2777252577 2.1595036706 0 4.9170337665 0.3029855846 0.2580029247 0 0.7012599071 -0.4132549259 -2.242981248 0 -0.2070939211 -0.8858901683 -2.1025540033 0 0.6488796615 0.4815559765 -1.7512829452 0 2.5571503515 -1.7288031314 -1.0887010806 0 3.1465935532 -1.0298772787 -0.7259499714 0 2.1427216614 -2.1280464981 -0.2921768376 0 3.9672931407 0.3298539131 0.0884156737 0 3.7891902067 1.1895326584 -0.3630721369 0 1.4431936665 -0.9671406837 -1.7858181845 0 -1.3295200414 -2.5711971987 0.6268263353 0 -1.7325000804 -3.433744975 0.865760769 0 -0.386708981 -2.6043409239 0.9034613578 0 -1.290906561 3.9328402992 1.3346584355 0 -0.6278031542 4.6340050784 1.3189352632 0 -1.4946395853 3.7531846514 0.3926626686 0 0.5984859758 1.8098708559 -0.9639129391 0 0.4056844225 1.5906982518 -0.019338005 0 -0.1729395961 2.3536400834 -1.2388174674 0 3.2057199921 2.6623857263 -1.1076414162 0 3.4607736839 2.6898170479 -2.038161526 0 2.2465048237 2.4471707888 -1.1102350665 0 -1.7960378266 3.1148721384 -1.2872480699 0 -2.3604521553 2.3074271346 -1.2686876776 0 -2.1232719892 3.6648622875 -2.0093990169 0 -1.5693422478 -1.5051692299 -1.8782152242 0 -2.1704182942 -0.7479239442 -1.7137446245 0 2.7927778553 0.1397895786 1.4916234847 0 -1.5048846395 -1.9624461393 -1.0066210908 0 1.3788043051 0.5290407661 2.0219878994 0 -2.053720453 -1.117922821 1.2032441675 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 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF77/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 CONF77 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 1451.4905531254 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) -0.0480698105 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.265755 0.000000 7.488114 6.646498 0.000000 2.708915 4.045217 5.131004 0.000000 1.726124 3.560883 5.941804 0.991565 0.000000 6.214786 3.435613 6.367353 5.948548 5.950533 0.000000 5.634431 2.699846 5.924031 5.392069 5.356567 0.985642 0.000000 3.183557 4.835457 5.193562 0.965249 1.566555 6.833783 6.236954 0.000000 7.107686 4.206134 6.499343 6.732578 6.786945 0.965646 1.557395 7.582142 0.000000 2.781471 0.982408 7.443125 4.192315 3.526877 4.064952 3.473173 4.977930 4.895566 0.000000 3.601185 1.561504 8.199276 5.173661 4.497601 4.118184 3.607206 5.957305 4.878725 0.982070 0.000000 6.820716 6.042435 0.966085 4.573133 5.316568 6.206360 5.634705 4.597471 6.406780 6.833030 7.603363 0.000000 7.257226 6.163826 1.529147 5.230358 5.872347 6.265729 5.640970 5.276897 6.357119 7.018546 7.714520 0.966145 0.000000 4.586782 1.783804 5.341584 4.360243 4.250807 2.731659 1.764215 5.083541 3.240277 2.764284 3.169261 4.793356 4.757614 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0.2942967 0.2398388 0.1801400 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= 9.88D-05 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= 515 512 512 512 515 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67248675465 -1147.67248675 1 1.143718967039e+03 -5.596679884322e+03 1.853828943331e+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. PT13769.800S Tue Nov 5 15:06:23 2024 -19.16815 -19.14040 -19.13538 -19.13349 -19.13341 -19.13239 -19.13153 -19.13131 -19.12655 -19.12620 -19.12607 -19.12601 -19.12236 -19.12089 -19.11607 -1.07330 -1.03526 -1.03114 -1.02951 -1.02733 -1.02220 -1.02172 -1.01704 -1.01485 -1.01167 -1.00836 -1.00765 -1.00188 -0.99781 -0.99472 -0.56886 -0.56758 -0.55169 -0.54854 -0.54521 -0.54265 -0.54132 -0.54122 -0.53763 -0.53693 -0.53568 -0.53270 -0.53169 -0.53090 -0.53024 -0.52471 -0.45027 -0.44485 -0.44253 -0.43106 -0.42587 -0.41449 -0.41086 -0.40924 -0.40581 -0.40223 -0.39801 -0.38689 -0.38198 -0.38031 -0.36763 -0.34056 -0.33596 -0.33485 -0.33339 -0.33225 -0.33174 -0.33120 -0.32993 -0.32874 -0.32673 -0.32537 -0.32341 -0.32031 -0.31798 -0.00379 0.02050 0.02380 0.04445 0.04563 0.05383 0.06482 0.07194 0.07945 0.08082 0.09513 0.10161 0.10534 0.11000 0.11253 0.11361 0.12095 0.12484 0.12700 0.13160 0.13944 0.14213 0.14675 0.15266 0.15596 0.15755 0.16364 0.16819 0.17131 0.17424 0.17885 0.18077 0.18569 0.18651 0.18966 0.19746 0.20256 0.20523 0.20733 0.21061 0.21882 0.22100 0.22654 0.22973 0.23063 0.23769 0.24422 0.24719 0.24928 0.25065 0.25274 0.25966 0.26103 0.26611 0.27104 0.27138 0.27361 0.27524 0.28146 0.28190 0.28504 0.28710 0.28901 0.29332 0.29535 0.30078 0.30448 0.30714 0.31085 0.31563 0.32143 0.32830 0.34130 0.34390 0.35070 0.36779 0.37398 0.37882 0.39232 0.41320 0.41904 0.42324 0.43999 0.44791 0.46100 0.47382 0.48000 0.48068 0.48961 0.49915 0.50290 0.50856 0.51813 0.52384 0.53861 0.54267 0.54934 0.55179 0.55834 0.56227 0.57678 0.58484 0.58857 0.59307 0.60481 0.61057 0.61816 0.62059 0.63804 0.63948 0.64527 0.65239 0.65980 0.66450 0.68031 0.68434 0.69289 0.69775 0.70793 0.71511 0.72759 0.72984 0.92098 0.93231 0.94645 0.95581 0.95967 0.96655 0.97016 0.98305 0.98683 0.99367 0.99784 1.00028 1.00974 1.01433 1.02331 1.03122 1.03943 1.04214 1.04749 1.05612 1.05842 1.06371 1.06869 1.06948 1.07360 1.08284 1.08341 1.08634 1.09133 1.10168 1.10639 1.11381 1.11895 1.12193 1.12745 1.13017 1.13625 1.14314 1.14996 1.15644 1.16587 1.17163 1.18008 1.18854 1.21140 1.21180 1.23829 1.24872 1.26257 1.27482 1.28272 1.28955 1.29240 1.29760 1.30245 1.30407 1.30640 1.31287 1.31674 1.33060 1.33744 1.34140 1.34879 1.36149 1.36385 1.37616 1.38317 1.39009 1.39288 1.39373 1.40381 1.40740 1.41485 1.42877 1.43933 1.45312 1.45982 1.46697 1.48600 1.48910 1.51358 1.52528 1.52852 1.54175 1.54778 1.56497 1.56951 1.57320 1.57517 1.58087 1.58958 1.59548 1.59861 1.61402 1.62385 1.62880 1.63187 1.63904 1.64639 1.65744 1.66383 1.68969 1.69528 1.69691 1.69851 1.70919 1.71396 1.73215 1.74323 1.75731 1.76705 1.77573 1.78453 1.79966 1.81166 1.82715 1.83264 1.84947 1.87644 1.88443 1.90148 1.96835 2.02278 2.02759 2.02871 2.04142 2.04610 2.05341 2.06126 2.08620 2.19948 2.21306 2.22078 2.22976 2.23718 2.26119 2.27890 2.28731 2.31000 2.31732 2.33007 2.33916 2.34603 2.35499 2.37508 2.38046 2.40534 2.40803 2.44262 2.45490 2.46262 2.48929 2.50507 2.54896 2.55343 2.56458 2.57540 2.58676 2.59351 2.60169 2.60794 2.61241 2.68736 2.70021 2.71309 2.71485 2.72105 2.73701 2.73764 2.74002 2.75058 2.77334 2.78715 2.80486 2.80888 2.82345 2.83431 2.84573 2.86658 2.87497 2.88576 2.88740 2.92909 2.94960 3.06474 3.07284 3.07610 3.08640 3.09207 3.09432 3.09947 3.10922 3.11124 3.11455 3.11799 3.11948 3.12805 3.13473 3.14015 3.14265 3.14432 3.15372 3.15665 3.16247 3.16490 3.16776 3.17534 3.17830 3.18801 3.19040 3.19961 3.20691 3.28342 3.29046 3.29663 3.30172 3.30515 3.30812 3.31423 3.31762 3.32323 3.32612 3.33522 3.33846 3.34785 3.35305 3.36064 3.38835 3.53118 3.66460 3.67156 3.68853 3.70892 3.71096 3.71438 3.71672 3.73106 3.73652 3.73853 3.75506 3.76439 3.76863 3.79151 3.86642 3.88851 3.89771 3.91084 3.91620 3.91959 3.92365 3.92691 3.93252 3.93873 3.94859 3.95965 3.96564 3.96994 3.97676 3.99370 4.96754 4.97680 5.00691 5.00940 5.01228 5.02541 5.03416 5.04294 5.04762 5.05825 5.06658 5.07953 5.09341 5.11442 5.21006 5.37295 5.38035 5.38705 5.40169 5.42106 5.44723 5.45727 5.46574 5.47196 5.48512 5.49318 5.51428 5.52470 5.55068 5.58906 5.64985 5.65732 5.66531 5.66999 5.67062 5.67373 5.68111 5.69009 5.72387 5.72908 5.73778 5.74665 5.76588 5.76902 5.78729 49.85985 49.87005 49.88752 49.88911 49.90156 49.91715 49.92434 49.92787 49.93234 49.93455 49.94081 49.95796 49.96780 49.97788 49.98700 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 -0.761891 0.431139 0.323249 -0.750053 0.406894 -0.719178 0.394491 0.346452 0.348611 -0.852040 0.421736 -0.642844 0.322243 -0.758986 0.347380 0.353422 -0.735288 0.517433 0.504794 -0.743250 0.388860 0.386457 -0.769245 0.422718 0.507270 -0.895785 0.505287 0.411356 -0.705559 0.308711 0.402276 -0.786123 0.407257 0.433852 -0.731357 0.315729 0.407575 -0.764142 0.407443 0.356304 -0.765890 0.377125 0.381744 0.418791 0.402568 0.422463 1.00000 -4.4510 6.4371 -2.0172 8.0819 -31.6587 -55.7340 -109.1145 -13.3015 -19.3407 -9.2913 33.8437 9.7684 -43.6121 -13.3015 -19.3407 -9.2913 -228.9124 40.0392 -5.1396 21.4808 67.2884 -19.5177 3.0176 33.9953 -27.2701 -12.2883 -1737.1513 -2026.7992 -1410.3547 -268.6002 -53.5490 -214.0071 -382.6986 -149.5690 10.4518 -695.8891 -644.9840 -671.5424 98.8572 -150.2083 -12.1909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 14H2OH3OCONF77 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6724868 RMSD=7.042e-09 Dipole=-3.0841031,-0.4121553,-0.6547003 Quadrupole=19.7812033,6.2924785,-26.0736818,11.8709988,-4.2701858,-22.502747 PG=C01 [X(H31O15)] 0 2.1371349457 -0.0663384243 2.1886166609 0 -0.9456578203 0.8381682887 1.6026019709 0 -2.7789038057 -5.4523657636 0.4871085237 0 1.3336823823 -2.487994943 1.2785274597 0 1.6106093316 -1.6385536664 1.7086007213 0 -3.0936747918 0.7121751424 -1.075753544 0 -2.969964881 0.435507807 -0.1378611724 0 1.7080398431 -3.1985200166 1.8139862008 0 -4.0455020988 0.6849982761 -1.2362473755 0 -0.1517691588 1.415648006 1.6397849347 0 -0.5004726354 2.3327268385 1.6826074467 0 -2.4911654073 -4.9947846158 1.2878241855 0 -3.3023662421 -4.8541312619 1.7933987324 0 -2.3786085419 -0.2039789309 1.3963516199 0 -2.964814728 -0.2777252577 2.1595036706 0 4.9170337665 0.3029855846 0.2580029247 0 0.7012599071 -0.4132549259 -2.242981248 0 -0.2070939211 -0.8858901683 -2.1025540033 0 0.6488796615 0.4815559765 -1.7512829452 0 2.5571503515 -1.7288031314 -1.0887010806 0 3.1465935532 -1.0298772787 -0.7259499714 0 2.1427216614 -2.1280464981 -0.2921768376 0 3.9672931407 0.3298539131 0.0884156737 0 3.7891902067 1.1895326584 -0.3630721369 0 1.4431936665 -0.9671406837 -1.7858181845 0 -1.3295200414 -2.5711971987 0.6268263353 0 -1.7325000804 -3.433744975 0.865760769 0 -0.386708981 -2.6043409239 0.9034613578 0 -1.290906561 3.9328402992 1.3346584355 0 -0.6278031542 4.6340050784 1.3189352632 0 -1.4946395853 3.7531846514 0.3926626686 0 0.5984859758 1.8098708559 -0.9639129391 0 0.4056844225 1.5906982518 -0.019338005 0 -0.1729395961 2.3536400834 -1.2388174674 0 3.2057199921 2.6623857263 -1.1076414162 0 3.4607736839 2.6898170479 -2.038161526 0 2.2465048237 2.4471707888 -1.1102350665 0 -1.7960378266 3.1148721384 -1.2872480699 0 -2.3604521553 2.3074271346 -1.2686876776 0 -2.1232719892 3.6648622875 -2.0093990169 0 -1.5693422478 -1.5051692299 -1.8782152242 0 -2.1704182942 -0.7479239442 -1.7137446245 0 2.7927778553 0.1397895786 1.4916234847 0 -1.5048846395 -1.9624461393 -1.0066210908 0 1.3788043051 0.5290407661 2.0219878994 0 -2.053720453 -1.117922821 1.2032441675 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:2.1371,-.0663,2.1886;-.9457,.8382,1.6026;-2.7789,-5.4524,.4871;1.3337,-2.488,1.2785;1.6106,-1.6386,1.7086;-3.0937,.7122,-1.0758;-2.97,.4355,-.1379;1.708,-3.1985,1.814;-4.0455,.685,-1.2362;-.1518,1.4156,1.6398;-.5005,2.3327,1.6826;-2.4912,-4.9948,1.2878;-3.3024,-4.8541,1.7934;-2.3786,-.204,1.3964;-2.9648,-.2777,2.1595;4.917,.303,.258;.7013,-.4133,-2.243;-.2071,-.8859,-2.1026;.6489,.4816,-1.7513;2.5572,-1.7288,-1.0887;3.1466,-1.0299,-.7259;2.1427,-2.128,-.2922;3.9673,.3299,.0884;3.7892,1.1895,-.3631;1.4432,-.9671,-1.7858;-1.3295,-2.5712,.6268;-1.7325,-3.4337,.8658;-.3867,-2.6043,.9035;-1.2909,3.9328,1.3347;-.6278,4.634,1.3189;-1.4946,3.7532,.3927;.5985,1.8099,-.9639;.4057,1.5907,-.0193;-.1729,2.3536,-1.2388;3.2057,2.6624,-1.1076;3.4608,2.6898,-2.0382;2.2465,2.4472,-1.1102;-1.796,3.1149,-1.2872;-2.3605,2.3074,-1.2687;-2.1233,3.6649,-2.0094;-1.5693,-1.5052,-1.8782;-2.1704,-.7479,-1.7137;2.7928,.1398,1.4916;-1.5049,-1.9624,-1.0066;1.3788,.529,2.022;-2.0537,-1.1179,1.2032; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF77/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 CONF77 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 1451.4905531254 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) -0.0480698105 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.265755 0.000000 7.488114 6.646498 0.000000 2.708915 4.045217 5.131004 0.000000 1.726124 3.560883 5.941804 0.991565 0.000000 6.214786 3.435613 6.367353 5.948548 5.950533 0.000000 5.634431 2.699846 5.924031 5.392069 5.356567 0.985642 0.000000 3.183557 4.835457 5.193562 0.965249 1.566555 6.833783 6.236954 0.000000 7.107686 4.206134 6.499343 6.732578 6.786945 0.965646 1.557395 7.582142 0.000000 2.781471 0.982408 7.443125 4.192315 3.526877 4.064952 3.473173 4.977930 4.895566 0.000000 3.601185 1.561504 8.199276 5.173661 4.497601 4.118184 3.607206 5.957305 4.878725 0.982070 0.000000 6.820716 6.042435 0.966085 4.573133 5.316568 6.206360 5.634705 4.597471 6.406780 6.833030 7.603363 0.000000 7.257226 6.163826 1.529147 5.230358 5.872347 6.265729 5.640970 5.276897 6.357119 7.018546 7.714520 0.966145 0.000000 4.586782 1.783804 5.341584 4.360243 4.250807 2.731659 1.764215 5.083541 3.240277 2.764284 3.169261 4.793356 4.757614 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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:.6463,-2.0157,2.1895;.0192,1.1475,1.6737;-6.1173,-.2256,-.479;-1.6902,-2.4327,.8839;-.8899,-2.2882,1.4511;-.7235,3.1102,-1.0465;-1.0445,2.8174,-.1618;-2.202,-3.1321,1.3089;-1.1841,3.9378,-1.2344;.8959,.7302,1.8236;1.51,1.4754,2.0028;-5.7055,-.2999,.3918;-6.0548,.4495,.8917;-1.5419,1.9082,1.266;-2.0058,2.3434,1.9918;2.6066,-4.1621,.4169;.3257,-.6865,-2.2772;-.5433,-.1283,-2.2381;.996,-.2356,-1.6506;-.0827,-3.0067,-1.2987;.7498,-3.2043,-.8136;-.7488,-2.8805,-.5873;2.1949,-3.3098,.2287;2.9175,-2.7145,-.0845;.139,-1.6273,-1.8947;-2.9544,-.1095,.1568;-3.929,-.1866,.2444;-2.5678,-.9646,.4496;2.5575,2.9576,1.8937;3.4854,2.7173,2.0076;2.4474,3.1003,.93;1.9956,.4067,-.6631;1.5696,.4179,.229;2.1315,1.3584,-.8681;4.0162,-1.453,-.5998;4.3052,-1.612,-1.507;3.366,-.7183,-.6622;2.0072,3.1472,-.8376;1.0353,3.2498,-.963;2.432,3.7381,-1.4712;-1.7714,.7513,-2.1516;-1.4359,1.6332,-1.8845;1.2479,-2.4513,1.552;-2.2666,.4267,-1.3627;.8166,-1.0564,2.0999;-2.1419,1.1936,.9382; 0.2942967 0.2398388 0.1801400 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= 5.24D-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= 902 902 902 902 902 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68457769816 -1147.71202297272 -0.027445274560 -1147.71212106136 -0.000098088637 -1147.71213896325 -0.000017901898 -1147.71214835984 -0.000009396582 -1147.71214843762 -0.000000077785 -1147.71214848063 -0.000000043010 -1147.71214848077 -0.000000000137 -1147.71214848101 -0.000000000237 -1147.71214848 9 1.143621556815e+03 -5.596904781423e+03 1.854111588928e+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. 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1.57837 1.58331 1.58598 1.59539 1.59817 1.60234 1.61778 1.62489 1.63881 1.64535 1.65462 1.66214 1.66944 1.68260 1.68358 1.70098 1.70461 1.71115 1.71322 1.72345 1.74350 1.75988 1.77653 1.78992 1.79548 1.81007 1.82856 1.83117 1.85333 1.85830 1.88076 1.88959 1.91664 1.92014 1.93688 1.96290 1.97157 1.99896 2.02407 2.03144 2.06306 2.08325 2.09815 2.12404 2.14523 2.14804 2.16760 2.17003 2.17890 2.20357 2.21155 2.22206 2.24110 2.24805 2.26595 2.27729 2.28166 2.30279 2.32079 2.33267 2.34279 2.37631 2.38854 2.41441 2.44714 2.46422 2.68116 2.70069 2.71360 2.72503 2.73735 2.74102 2.75361 2.76240 2.77677 2.78821 2.79654 2.80862 2.81810 2.82397 2.83906 2.85396 2.86045 2.88487 2.89209 2.90775 2.92043 2.92506 2.94468 2.96332 2.97074 2.98348 3.00323 3.02936 3.04756 3.06910 3.08662 3.11133 3.12295 3.12893 3.13607 3.14573 3.16359 3.17041 3.17853 3.19364 3.20306 3.20983 3.21169 3.22352 3.24595 3.24946 3.25689 3.27242 3.28441 3.29749 3.30181 3.30685 3.31150 3.31809 3.32217 3.33045 3.33766 3.34609 3.35303 3.36029 3.36204 3.36866 3.37293 3.38329 3.39241 3.39578 3.39903 3.41025 3.41368 3.42232 3.42633 3.43782 3.43928 3.44953 3.45279 3.45723 3.46693 3.47503 3.47736 3.47885 3.48770 3.49245 3.49960 3.50411 3.50882 3.51180 3.51932 3.52720 3.53837 3.54029 3.54630 3.55520 3.55844 3.56485 3.57274 3.58680 3.59301 3.60326 3.60632 3.62236 3.62751 3.63958 3.65411 3.65900 3.66245 3.68825 3.69292 3.78584 3.80951 3.82256 3.82783 3.85251 3.85728 3.90350 3.93756 3.95009 3.96051 3.96210 3.97784 3.98748 4.00448 4.01073 4.01443 4.02089 4.03457 4.03997 4.05124 4.05891 4.06041 4.07315 4.07861 4.10881 4.13105 4.13514 4.13799 4.14644 4.16006 4.16898 4.17738 4.18720 4.19355 4.19942 4.21065 4.22173 4.22218 4.24123 4.24972 4.26401 4.27265 4.28528 4.29985 4.31119 4.31756 4.32825 4.34106 4.34668 4.36296 4.36887 4.37451 4.38199 4.40346 4.40785 4.42598 4.43143 4.44806 4.46042 4.48159 4.48705 4.55951 4.62731 4.63996 4.64233 4.65069 4.65785 4.66207 4.66547 4.68478 4.73247 4.74145 4.75217 4.75951 4.76369 4.78282 4.79431 4.83328 4.84209 4.85570 4.85916 4.86497 4.87562 4.88252 4.88723 4.90240 4.90342 4.91536 4.92328 4.93868 4.95629 4.96713 5.02182 5.04247 5.04660 5.05375 5.07747 5.08070 5.10134 5.10993 5.12734 5.14684 5.15204 5.16416 5.17416 5.18081 5.19579 5.19848 5.20822 5.21370 5.21531 5.22331 5.24384 5.24624 5.25633 5.26477 5.26784 5.27637 5.28341 5.29144 5.29613 5.30079 5.30408 5.31119 5.31262 5.32438 5.32811 5.33429 5.34597 5.35884 5.36391 5.36502 5.37095 5.38340 5.38734 5.39155 5.39495 5.39721 5.39950 5.40057 5.41212 5.41431 5.41953 5.42716 5.43080 5.43540 5.44618 5.45715 5.46512 5.47049 5.47672 5.47903 5.48251 5.48463 5.49674 5.51228 5.51593 5.51956 5.53373 5.54090 5.54524 5.55990 5.56310 5.56385 5.56603 5.57294 5.57490 5.57830 5.58148 5.58651 5.58817 5.59377 5.59635 5.60174 5.60558 5.61144 5.62088 5.62695 5.63092 5.63923 5.64224 5.65795 5.67031 5.68309 5.69200 5.70560 5.71719 5.71879 5.72285 5.72583 5.73612 5.74587 5.76042 5.76665 5.78273 5.78836 5.79479 5.80975 5.83190 5.86290 5.88842 5.90387 5.90921 5.91553 5.91774 5.94438 5.95122 5.96513 5.99000 6.00342 6.02126 6.74143 6.78514 6.93458 6.93844 6.95010 6.95192 6.95572 6.96765 6.97264 6.98223 6.98944 6.99051 6.99654 7.00180 7.00595 7.01177 7.01711 7.02092 7.03343 7.04493 7.05170 7.05403 7.07959 7.08791 7.09679 7.10914 7.11275 7.14018 7.15190 7.16246 7.19486 14.36024 14.37248 14.37476 14.38061 14.38317 14.38619 14.38731 14.38826 14.39374 14.39654 14.39851 14.40147 14.40254 14.40746 14.40969 14.41187 14.41547 14.41732 14.42101 14.42485 14.43362 14.43526 14.44090 14.44217 14.44832 14.45145 14.45415 14.45975 14.46382 14.46458 14.46912 14.47713 14.47945 14.48426 14.48936 14.49390 14.50067 14.50323 14.50576 14.51572 14.52147 14.52520 14.54076 14.54674 14.61383 14.63962 14.66941 14.67299 14.67480 14.67876 14.67882 14.68347 14.68585 14.68820 14.69846 14.70066 14.70628 14.71191 14.72463 14.84440 14.88234 15.04708 15.05112 15.05269 15.05569 15.05814 15.06097 15.06316 15.06496 15.06586 15.06758 15.06895 15.07392 15.07504 15.10421 49.96145 50.00273 50.02090 50.02659 50.02992 50.03143 50.03985 50.04842 50.05886 50.06215 50.07632 50.08895 50.10510 50.12893 50.15206 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 -0.859251 0.481974 0.298526 -0.792548 0.495050 -0.762280 0.463724 0.304248 0.303383 -0.938244 0.443120 -0.610418 0.296663 -0.807637 0.309022 0.306334 -0.971590 0.642920 0.657006 -0.879763 0.434041 0.439223 -0.752938 0.475395 0.629984 -0.959655 0.514789 0.459454 -0.741975 0.281456 0.451691 -0.944343 0.535286 0.443684 -0.825210 0.295185 0.509664 -0.758085 0.463853 0.308849 -0.909124 0.419300 0.425091 0.493246 0.428682 0.502215 1.00000 -4.3959 6.1807 -2.0329 7.8523 -31.9780 -55.3466 -107.2044 -12.7272 -18.7637 -8.9823 32.8650 9.4964 -42.3614 -12.7272 -18.7637 -8.9823 -222.5058 37.9872 -5.9061 21.0099 62.7742 -18.2908 2.5981 33.3899 -26.4301 -11.9557 -1759.6796 -2020.8896 -1388.3215 -258.2267 -54.1267 -210.3668 -373.4077 -142.9875 12.2143 -695.5459 -641.2593 -660.3674 95.6653 -146.3038 -10.6122 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF77water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7121485 RMSD=3.160e-09 Dipole=-2.9855776,-0.4431943,-0.6586239 Quadrupole=19.0945588,6.2375136,-25.3320724,11.4488137,-4.1511826,-21.8455624 PG=C01 [X(H31O15)] 0 2.1371349457 -0.0663384243 2.1886166609 0 -0.9456578203 0.8381682887 1.6026019709 0 -2.7789038057 -5.4523657636 0.4871085237 0 1.3336823823 -2.487994943 1.2785274597 0 1.6106093316 -1.6385536664 1.7086007213 0 -3.0936747918 0.7121751424 -1.075753544 0 -2.969964881 0.435507807 -0.1378611724 0 1.7080398431 -3.1985200166 1.8139862008 0 -4.0455020988 0.6849982761 -1.2362473755 0 -0.1517691588 1.415648006 1.6397849347 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-1.2388174674 0 3.2057199921 2.6623857263 -1.1076414162 0 3.4607736839 2.6898170479 -2.038161526 0 2.2465048237 2.4471707888 -1.1102350665 0 -1.7960378266 3.1148721384 -1.2872480699 0 -2.3604521553 2.3074271346 -1.2686876776 0 -2.1232719892 3.6648622875 -2.0093990169 0 -1.5693422478 -1.5051692299 -1.8782152242 0 -2.1704182942 -0.7479239442 -1.7137446245 0 2.7927778553 0.1397895786 1.4916234847 0 -1.5048846395 -1.9624461393 -1.0066210908 0 1.3788043051 0.5290407661 2.0219878994 0 -2.053720453 -1.117922821 1.2032441675