Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF53 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1352,3.0822,-1.9428;.2145,3.479,.8768;2.1799,2.29,1.4698;3.4126,-.5159,.0863;4.3374,-.6021,-.1657;2.1824,1.4049,-1.4401;2.1356,2.0619,-.72;3.0308,.1517,-.5302;1.3161,.9518,-1.4036;-.7374,3.6793,.7761;-.9032,3.5615,-.1803;1.9482,3.0272,.8504;2.5898,3.724,1.0171;-2.6563,.7633,-.9722;-2.5892,1.0324,-.036;-3.1154,-.1109,-.9573;-1.906,-3.5125,-.6014;-1.2537,-3.2637,-1.2814;-1.4221,-3.3669,.2318;-2.0413,1.5257,1.652;-1.5644,2.359,1.3969;-2.6697,1.7747,2.337;-3.8445,-1.6425,-.8136;-4.2782,-1.8438,-1.6473;-3.1325,-2.3203,-.7303;2.011,-2.9476,-.0143;2.4826,-2.0943,.046;1.5159,-2.8907,-.8518;-.081,-.1186,-1.0539;-1.0074,.2126,-1.1231;.0668,-.1962,-.0864;-.1769,-2.8998,1.5719;-.0575,-3.478,2.332;.6627,-2.9612,1.0514;.0857,-.1945,1.7177;-.1229,-1.1442,1.8299;-.739,.3176,1.8417;.2217,-2.5428,-2.1345;.0923,-1.621,-1.8027;.4049,-2.4649,-3.0758;2.5006,.8781,2.3602;3.001,.3956,1.677;-.2719,2.6815,-2.0865;1.6056,.4866,2.2805;-1.721,2.3244,-1.7965; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372138/Gau-211277.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372138/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF53/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 15-agua/ CONF53 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 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 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 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 4 6 6 6 7 9 10 10 12 14 14 14 14 15 16 17 17 17 18 19 20 20 20 23 23 26 26 26 28 29 29 29 32 32 32 35 35 35 38 38 41 41 11 43 45 10 12 12 41 5 8 27 7 8 9 12 29 11 21 13 15 16 30 45 20 23 18 19 25 38 32 21 22 37 24 25 27 28 34 38 30 31 39 33 34 36 36 37 44 39 40 42 44 1.8412 0.9626 0.9689 0.978 1.7917 0.9903 1.6998 0.9624 0.9857 1.8325 0.9759 1.7658 0.9784 1.8529 1.7944 0.9778 1.6771 0.9618 0.9764 0.9875 1.745 1.9978 1.842 1.7024 0.9745 0.9744 1.7153 1.8504 1.8881 0.9934 0.9624 1.7864 0.9611 0.9865 0.9767 0.9746 1.7186 1.8551 0.9862 0.9818 1.6876 0.9625 0.9898 1.7752 0.9789 0.9786 1.7581 0.9882 0.9622 0.9747 0.9801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 43 5 5 8 7 7 8 2 2 11 2 2 2 3 3 7 15 15 15 16 16 30 18 18 19 17 15 15 15 21 21 22 16 16 24 27 27 28 26 9 9 9 30 30 31 19 19 19 33 33 34 36 36 37 32 20 18 18 18 28 28 39 3 3 42 1 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 18 20 20 20 20 20 20 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 36 37 38 38 38 38 38 38 41 41 41 45 43 45 45 8 27 27 8 9 9 11 21 21 3 7 13 7 13 13 16 30 45 30 45 45 19 25 25 38 21 22 37 22 37 37 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 37 44 44 35 35 28 39 40 39 40 40 42 44 44 14 97.9464 97.7698 103.8443 105.612 113.8805 111.9021 96.9281 103.9909 94.4426 103.9499 106.2933 100.5804 113.8866 103.99 117.4071 96.8104 105.9457 117.1826 105.1591 96.0291 98.5132 99.2774 156.2902 76.6174 103.0685 104.4042 108.388 162.7028 97.5925 121.8226 97.6483 106.2102 104.1595 125.1295 107.967 108.4305 104.7751 104.3237 110.3303 97.7469 163.6496 121.1504 97.0049 111.3832 103.7177 111.3675 110.5753 119.5842 99.8327 111.5828 105.8334 118.4018 96.4293 108.2774 121.5581 119.0329 161.6902 162.6858 99.4646 95.9879 129.376 91.9555 123.9729 106.1299 98.0969 96.7139 102.3562 163.0365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 10 12 6 4 6 1 14 14 17 10 17 4 14 26 29 35 10 12 6 4 6 1 14 14 17 10 17 4 14 26 29 35 2 3 7 8 9 11 15 16 19 21 25 27 30 34 39 44 2 3 7 8 9 11 15 16 19 21 25 27 30 34 39 44 12 41 12 6 29 10 20 23 32 20 23 26 29 32 38 41 12 41 12 6 29 10 20 23 32 20 23 26 29 32 38 41 17 6 1 3 1 4 1 26 1 4 2 14 1 1 4 2 17 6 1 3 1 4 1 26 1 4 2 14 1 1 4 2 -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 -2 176.0141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.6007 181.8185 172.8627 191.3904 172.6356 172.4141 177.1583 171.6205 176.4678 180.7109 181.1632 183.8091 173.2711 176.1614 175.123 173.8872 183.4075 168.9527 184.713 187.2214 184.2098 191.5783 176.419 190.9124 186.2794 179.629 177.4851 171.2077 176.3516 173.9642 193.1982 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 43 43 45 45 11 43 5 5 27 27 5 5 8 8 8 8 8 9 9 9 7 7 7 8 8 8 11 11 11 21 21 21 2 2 2 11 11 11 2 2 7 7 13 13 16 16 16 30 30 30 45 45 45 15 15 30 30 45 45 15 15 15 16 16 16 45 45 45 15 16 30 19 25 18 18 19 19 18 18 18 25 25 25 17 17 17 15 21 22 27 34 27 27 27 28 28 28 26 26 26 9 9 9 30 30 30 31 31 31 19 33 34 37 44 36 44 36 36 37 37 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 20 20 20 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 35 35 10 10 10 10 45 45 6 6 6 6 26 26 26 26 12 12 12 12 12 12 29 29 29 29 29 29 12 12 12 12 12 12 20 20 20 20 20 20 41 41 41 41 41 41 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 45 45 45 18 18 23 23 23 23 32 32 32 32 32 32 38 38 38 37 37 37 28 28 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 38 36 36 36 36 36 37 37 41 41 41 41 2 21 2 21 14 14 7 9 7 9 28 34 28 34 2 3 13 2 3 13 30 31 39 30 31 39 3 7 13 3 7 13 15 22 37 15 22 37 42 44 42 44 42 44 21 22 37 21 22 37 21 22 37 24 25 24 25 24 25 9 31 39 9 31 39 9 31 39 1 1 1 38 38 16 24 16 24 33 34 36 33 34 36 28 39 40 35 35 35 38 38 19 33 36 19 33 36 18 39 40 18 28 40 18 28 40 18 28 40 35 35 35 32 32 20 20 3 42 3 42 9.0356 -99.1545 113.7079 5.5179 -25.071 75.1432 -106.8582 148.829 125.6989 21.3861 -101.3884 154.2958 17.6556 -86.6603 -130.3916 -14.7687 95.9373 -35.6049 80.018 -169.276 63.784 -45.5827 -158.9489 159.9666 50.5999 -62.7663 -123.4349 -20.32 109.7129 -19.3884 83.7265 -146.2406 -109.0014 125.1984 -10.3244 -1.8766 -127.6768 96.8005 130.1561 27.1289 23.9162 -79.1111 -96.177 160.7958 176.9903 -68.3287 72.3068 77.9735 -167.3454 -26.71 1.5723 116.2534 -103.1112 157.1095 -89.54 -104.7958 8.5547 -30.9606 82.3898 -85.8634 17.9695 134.5668 168.2784 -87.8887 28.7086 12.2076 116.0405 -127.3622 28.3766 -148.3944 -65.8416 -17.783 95.4184 -44.3832 70.6365 65.0776 -179.9027 -134.3125 -21.0725 77.9369 118.7411 -128.0189 -29.0095 41.301 -51.6952 -168.2758 63.2732 -36.5942 -158.5682 -85.444 27.9228 125.2966 -109.6916 12.947 17.9916 143.0033 -94.3581 -51.8159 44.5866 155.5764 171.4416 72.0804 -53.6666 -48.1061 -147.4673 86.7858 65.7861 -33.5751 -159.322 -80.1425 135.0237 23.1184 135.4231 -81.192 -139.1068 76.4332 164.1262 65.7861 -50.5192 -148.8593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 525 A 510 A 780 525 1466.1077052639 45 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= 510 RedAO= T EigKep= 1.02D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00150 0.00217 0.00282 0.00310 0.00357 0.00427 0.00435 0.00491 0.00543 0.00610 0.00669 0.00691 0.00709 0.00802 0.00917 0.00996 0.01088 0.01222 0.01336 0.01440 0.01558 0.01741 0.01942 0.02002 0.02068 0.02302 0.02501 0.02580 0.02812 0.02925 0.03042 0.03150 0.03338 0.03517 0.03712 0.03835 0.03922 0.04022 0.04173 0.04248 0.04335 0.04425 0.04579 0.04847 0.04930 0.04963 0.05137 0.05204 0.05262 0.05406 0.05474 0.05505 0.05669 0.05738 0.05812 0.05846 0.05890 0.06001 0.06092 0.06127 0.06257 0.06269 0.06425 0.06480 0.06519 0.06572 0.06699 0.06768 0.06846 0.07064 0.07133 0.07166 0.07207 0.07326 0.07408 0.07433 0.07561 0.07762 0.07898 0.08138 0.08629 0.08692 0.08765 0.09135 0.09411 0.09548 0.09748 0.10235 0.10654 0.10926 0.11172 0.11959 0.13267 0.14471 0.15190 0.15672 0.17262 0.18016 0.40525 0.43497 0.44779 0.45213 0.45525 0.46225 0.46776 0.47574 0.48329 0.48701 0.49170 0.49668 0.49791 0.50049 0.50542 0.50907 0.51209 0.51303 0.51654 0.51922 0.52452 0.53367 0.54900 0.54949 0.54974 0.54992 0.55085 0.55225 0.55428 0.69776 -2.36225609e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 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 3.49331 1.82647 1.84493 1.85285 3.40208 1.86917 3.30907 1.82400 1.86432 3.46770 1.84799 3.39444 1.85618 3.51623 3.37051 1.85200 3.27322 1.82373 1.85070 1.86062 3.45217 3.52950 3.46520 3.33897 1.84799 1.84897 3.32260 3.48039 3.50909 1.87220 1.82313 3.41466 1.82344 1.86528 1.85132 1.84747 3.31750 3.49406 1.85477 1.86100 3.26352 1.82361 1.86900 3.41377 1.85066 1.85155 3.34871 1.86817 1.82292 1.84820 1.85624 1.72322 1.70045 1.82029 1.84995 2.01416 1.98295 1.71787 1.82405 1.65161 1.82234 1.89794 1.74822 1.99304 1.71559 2.07784 1.68085 1.85378 2.10924 1.84506 1.68266 1.79317 1.68648 2.63412 1.29511 1.80471 1.82160 1.96229 2.88852 1.71061 2.15427 1.66558 1.85876 1.82248 2.17963 1.96488 1.91218 1.83740 1.82200 2.00087 1.72891 2.89599 2.08342 1.72339 1.94588 1.80246 1.96093 1.92018 2.12443 1.73357 1.84855 1.85425 2.13166 1.66666 1.89410 2.08414 2.09848 2.78158 2.82952 1.66459 1.68293 2.25950 1.62291 2.20966 1.86178 1.72217 1.71554 1.79669 2.89064 3.07846 2.98023 3.20998 3.00123 3.33112 3.05131 2.95611 3.07469 3.02259 3.05451 3.13470 3.14721 3.21612 3.00254 3.05467 3.07748 3.07021 3.22023 2.95652 3.26231 3.23412 3.23384 3.30280 3.07790 3.32477 3.28207 3.14446 3.10662 2.95706 3.04126 2.95955 3.31823 0.15954 -1.77717 1.99665 0.05994 -0.32122 1.44199 -1.85118 2.60149 2.13923 0.30872 -1.77034 2.64149 0.36184 -1.50950 -2.33299 -0.32613 1.61675 -0.67184 1.33501 -3.00529 1.12666 -0.79120 -2.77636 2.83595 0.91808 -1.06707 -2.04743 -0.30348 1.99303 -0.21856 1.52539 -2.46129 -1.92254 2.13027 -0.24437 -0.04131 -2.27168 1.63686 2.20445 0.39282 0.47349 -1.33814 -1.68698 2.78458 3.03079 -1.24345 1.20259 1.34338 -2.93086 -0.48482 0.05213 2.06107 -1.77607 2.77992 -1.46136 -1.79713 0.24478 -0.67362 1.36828 -1.51620 0.30447 2.32393 2.91382 -1.54869 0.47077 0.27130 2.09197 -2.17175 0.36639 -2.56520 -1.25941 -0.47233 1.58320 -0.86158 1.25593 1.08129 -3.08439 -2.29482 -0.30380 1.39158 2.09604 -2.19613 -0.50075 0.83752 -0.79656 -2.85284 1.16852 -0.57207 -2.70944 -1.42489 0.64292 2.14303 -1.92634 0.28854 0.24574 2.45955 -1.60876 -0.99972 0.68880 2.66742 2.94192 1.27941 -0.97369 -0.89472 -2.55723 1.47285 1.07395 -0.58856 -2.84166 -1.46331 2.27931 0.30549 2.51212 -1.27544 -2.54943 1.24436 2.94976 1.21388 -0.83956 -2.57544 -0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00003 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00002 0.00002 0.00001 -0.00000 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00004 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-0.00002 0.00000 -0.00028 -0.00009 -0.00016 -0.00005 0.00051 -0.00024 -0.00002 0.00043 -0.00002 0.00000 -0.00001 0.00049 -0.00014 -0.00050 0.00003 -0.00004 -0.00002 -0.00013 -0.00003 -0.00007 -0.00005 -0.00001 0.00012 -0.00003 0.00001 0.00003 -0.00004 -0.00011 0.00009 -0.00011 -0.00009 -0.00016 -0.00002 -0.00002 0.00036 -0.00007 -0.00004 0.00003 -0.00003 -0.00002 -0.00015 -0.00005 0.00012 0.00054 0.00005 -0.00007 -0.00026 0.00015 -0.00033 0.00012 -0.00013 0.00018 -0.00022 -0.00011 0.00009 -0.00027 0.00017 0.00008 0.00003 -0.00013 0.00012 0.00004 0.00012 -0.00008 -0.00024 0.00001 0.00006 0.00037 -0.00035 0.00022 0.00055 -0.00010 -0.00021 0.00001 -0.00011 -0.00000 -0.00002 -0.00012 0.00004 0.00002 0.00026 -0.00001 0.00002 0.00002 0.00011 -0.00011 0.00011 -0.00007 -0.00002 0.00020 -0.00010 -0.00036 0.00010 0.00003 0.00015 -0.00001 -0.00008 -0.00012 -0.00004 -0.00005 -0.00027 0.00008 -0.00016 0.00005 0.00027 0.00013 -0.00009 0.00022 0.00009 -0.00021 0.00017 0.00008 0.00002 0.00038 0.00011 0.00021 -0.00021 -0.00027 0.00039 0.00010 0.00028 0.00023 -0.00035 -0.00048 0.00011 0.00013 -0.00017 0.00044 -0.00013 -0.00014 -0.00016 0.00009 -0.00037 0.00009 0.00039 0.00041 -0.00044 -0.00042 -0.00051 0.00045 -0.00043 0.00030 -0.00081 -0.00061 -0.00065 -0.00045 0.00227 0.00256 -0.00057 -0.00067 -0.00009 -0.00019 0.00082 0.00067 0.00052 0.00037 0.00006 0.00013 0.00016 -0.00015 -0.00008 -0.00004 0.00041 0.00014 0.00014 0.00002 -0.00025 -0.00025 0.00025 0.00024 -0.00010 0.00016 0.00015 -0.00019 0.00010 0.00003 -0.00004 0.00017 0.00010 0.00003 -0.00009 -0.00019 0.00016 0.00005 0.00017 0.00007 -0.00010 0.00023 -0.00001 -0.00011 0.00022 -0.00003 -0.00016 0.00017 -0.00007 0.00087 0.00076 0.00087 0.00076 0.00064 0.00053 -0.00004 -0.00002 0.00000 -0.00016 -0.00014 -0.00012 0.00011 0.00012 0.00015 -0.00226 -0.00232 -0.00228 -0.00064 -0.00086 -0.00019 -0.00039 -0.00005 -0.00025 -0.00006 -0.00004 0.00003 -0.00046 -0.00044 -0.00037 0.00071 0.00068 0.00052 0.00038 -0.00012 -0.00002 0.00118 0.00147 -0.00053 -0.00015 -0.00015 -0.00058 -0.00020 -0.00020 -0.00090 -0.00084 -0.00053 0.00009 0.00036 -0.00003 0.00003 0.00029 -0.00010 0.00001 0.00028 -0.00012 0.00034 0.00047 0.00022 -0.00011 -0.00042 -0.00039 -0.00008 0.00009 0.00015 -0.00015 -0.00009 0.00003 0.00003 0.00002 0.00003 -0.00008 0.00001 0.00007 0.00002 0.00004 0.00002 0.00006 -0.00001 0.00002 -0.00016 0.00028 0.00003 0.00006 0.00002 0.00001 0.00001 -0.00025 0.00005 0.00002 -0.00005 0.00000 0.00004 -0.00004 0.00022 -0.00008 -0.00000 0.00001 0.00001 0.00003 0.00002 0.00001 0.00002 -0.00004 0.00026 0.00005 0.00005 -0.00010 0.00002 0.00005 -0.00022 0.00004 0.00002 -0.00014 0.00004 0.00001 0.00007 0.00006 0.00012 0.00015 -0.00003 0.00002 -0.00016 -0.00011 0.00015 -0.00004 -0.00016 -0.00010 0.00012 -0.00006 0.00007 0.00014 -0.00005 -0.00000 0.00002 -0.00017 -0.00006 -0.00003 -0.00013 0.00012 0.00021 0.00001 -0.00011 -0.00000 -0.00009 -0.00001 0.00008 -0.00013 0.00003 0.00002 0.00001 0.00002 -0.00016 0.00001 -0.00007 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-0.00012 -0.00034 0.00017 -0.00005 0.00012 0.00023 0.00024 0.00017 0.00028 0.00029 -0.00002 0.00009 0.00011 -0.00030 -0.00042 -0.00030 0.00030 0.00015 0.00001 -0.00016 -0.00020 -0.00037 0.00011 -0.00007 -0.00007 0.00018 0.00000 -0.00000 0.00007 0.00003 0.00000 -0.00032 -0.00042 -0.00047 -0.00010 -0.00029 -0.00005 -0.00006 -0.00030 0.00015 0.00013 -0.00010 0.00001 0.00007 0.00008 0.00011 0.00001 0.00004 0.00009 -0.00002 0.00001 0.00001 -0.00009 -0.00006 0.00037 0.00019 0.00036 -0.00052 -0.00049 0.00033 0.00029 0.00011 -0.00000 0.00007 -0.00004 -0.00045 0.00001 0.00001 -0.00004 0.00010 -0.00006 0.00036 0.00000 0.00004 -0.00026 -0.00003 -0.00017 -0.00003 0.00035 0.00004 0.00001 0.00049 -0.00000 0.00001 0.00000 0.00024 -0.00009 -0.00048 -0.00002 -0.00004 0.00002 -0.00018 0.00020 -0.00015 -0.00005 0.00000 0.00013 -0.00000 0.00004 0.00004 -0.00002 -0.00016 0.00035 -0.00006 -0.00004 -0.00025 -0.00000 0.00003 0.00014 -0.00002 -0.00002 -0.00011 0.00001 -0.00001 -0.00008 0.00001 0.00024 0.00069 0.00003 -0.00005 -0.00042 0.00004 -0.00018 0.00008 -0.00029 0.00008 -0.00010 -0.00017 0.00016 -0.00012 0.00012 0.00008 0.00005 -0.00030 0.00007 0.00001 -0.00001 0.00003 -0.00003 0.00003 -0.00005 0.00037 -0.00044 0.00021 0.00063 -0.00023 -0.00018 0.00003 -0.00010 0.00001 -0.00018 -0.00011 -0.00003 -0.00007 0.00022 -0.00030 -0.00006 0.00006 0.00019 -0.00015 0.00006 -0.00010 -0.00000 0.00021 -0.00014 -0.00014 0.00002 -0.00010 0.00013 0.00005 -0.00009 -0.00014 0.00002 0.00006 -0.00017 0.00013 -0.00023 0.00007 0.00020 0.00014 0.00002 0.00012 0.00009 -0.00037 -0.00018 -0.00008 0.00004 0.00033 0.00015 0.00006 -0.00003 -0.00014 0.00053 0.00011 0.00001 0.00004 -0.00040 -0.00011 0.00020 -0.00003 0.00012 0.00014 0.00006 -0.00050 0.00006 -0.00001 -0.00026 0.00039 0.00053 0.00055 -0.00021 -0.00013 -0.00041 0.00072 -0.00043 -0.00004 -0.00060 -0.00048 -0.00043 -0.00030 0.00244 0.00289 -0.00071 -0.00077 -0.00000 -0.00006 0.00081 0.00113 0.00041 0.00072 0.00011 0.00028 0.00031 -0.00021 -0.00004 -0.00002 0.00028 0.00005 0.00003 -0.00001 -0.00024 -0.00025 0.00020 0.00025 -0.00015 -0.00001 0.00004 -0.00036 0.00014 0.00020 0.00003 0.00010 0.00016 -0.00002 0.00031 0.00021 0.00043 0.00032 0.00071 0.00061 0.00012 0.00057 0.00019 0.00001 0.00046 0.00008 -0.00004 0.00041 0.00003 0.00073 0.00040 0.00075 0.00042 0.00081 0.00048 0.00008 0.00021 0.00024 0.00001 0.00014 0.00018 0.00009 0.00022 0.00026 -0.00256 -0.00274 -0.00258 -0.00034 -0.00071 -0.00018 -0.00055 -0.00025 -0.00062 0.00005 -0.00011 -0.00004 -0.00028 -0.00044 -0.00037 0.00077 0.00071 0.00052 0.00006 -0.00053 -0.00048 0.00108 0.00118 -0.00058 -0.00021 -0.00045 -0.00043 -0.00006 -0.00030 -0.00089 -0.00076 -0.00045 0.00021 0.00037 0.00001 0.00011 0.00028 -0.00009 0.00003 0.00019 -0.00017 0.00071 0.00066 0.00058 -0.00063 -0.00091 -0.00006 0.00021 0.00019 0.00015 -0.00008 -0.00013 3.49286 1.82648 1.84494 1.85282 3.40217 1.86911 3.30942 1.82401 1.86436 3.46745 1.84796 3.39427 1.85615 3.51658 3.37055 1.85201 3.27371 1.82373 1.85071 1.86062 3.45241 3.52941 3.46471 3.33895 1.84795 1.84899 3.32242 3.48059 3.50894 1.87215 1.82313 3.41479 1.82344 1.86532 1.85136 1.84745 3.31735 3.49441 1.85471 1.86096 3.26327 1.82361 1.86902 3.41392 1.85063 1.85153 3.34860 1.86817 1.82292 1.84812 1.85625 1.72345 1.70115 1.82031 1.84990 2.01374 1.98299 1.71769 1.82413 1.65133 1.82242 1.89784 1.74806 1.99320 1.71547 2.07796 1.68093 1.85383 2.10894 1.84512 1.68267 1.79316 1.68651 2.63409 1.29514 1.80465 1.82196 1.96185 2.88873 1.71123 2.15404 1.66540 1.85879 1.82238 2.17964 1.96469 1.91207 1.83736 1.82192 2.00109 1.72861 2.89592 2.08348 1.72358 1.94574 1.80252 1.96083 1.92017 2.12464 1.73344 1.84842 1.85427 2.13156 1.66679 1.89415 2.08405 2.09835 2.78160 2.82959 1.66442 1.68306 2.25927 1.62298 2.20986 1.86192 1.72219 1.71565 1.79677 2.89027 3.07828 2.98015 3.21003 3.00156 3.33127 3.05137 2.95608 3.07455 3.02312 3.05461 3.13471 3.14725 3.21573 3.00244 3.05488 3.07745 3.07033 3.22037 2.95658 3.26181 3.23418 3.23383 3.30254 3.07830 3.32529 3.28262 3.14425 3.10650 2.95665 3.04197 2.95912 3.31819 0.15894 -1.77765 1.99623 0.05964 -0.31878 1.44488 -1.85189 2.60072 2.13923 0.30865 -1.76953 2.64262 0.36225 -1.50878 -2.33288 -0.32585 1.61705 -0.67205 1.33497 -3.00531 1.12694 -0.79115 -2.77632 2.83594 0.91785 -1.06732 -2.04723 -0.30323 1.99288 -0.21857 1.52542 -2.46165 -1.92240 2.13047 -0.24434 -0.04121 -2.27153 1.63685 2.20476 0.39303 0.47392 -1.33781 -1.68627 2.78518 3.03092 -1.24288 1.20279 1.34339 -2.93041 -0.48474 0.05209 2.06148 -1.77604 2.78065 -1.46096 -1.79638 0.24520 -0.67281 1.36876 -1.51612 0.30468 2.32418 2.91383 -1.54856 0.47094 0.27139 2.09219 -2.17150 0.36383 -2.56794 -1.26199 -0.47267 1.58249 -0.86176 1.25538 1.08104 -3.08501 -2.29477 -0.30391 1.39154 2.09576 -2.19656 -0.50112 0.83830 -0.79585 -2.85232 1.16857 -0.57261 -2.70993 -1.42381 0.64410 2.14245 -1.92655 0.28809 0.24530 2.45948 -1.60906 -1.00061 0.68804 2.66697 2.94213 1.27979 -0.97368 -0.89461 -2.55696 1.47276 1.07398 -0.58837 -2.84183 -1.46260 2.27997 0.30607 2.51149 -1.27635 -2.54949 1.24457 2.94995 1.21403 -0.83965 -2.57557 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.001267 0.000304 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.151623e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 4 6 6 6 7 9 10 10 12 14 14 14 14 15 16 17 17 17 18 19 20 20 20 23 23 26 26 26 28 29 29 29 32 32 32 35 35 35 38 38 41 41 11 43 45 10 12 12 41 5 8 27 7 8 9 12 29 11 21 13 15 16 30 45 20 23 18 19 25 38 32 21 22 37 24 25 27 28 34 38 30 31 39 33 34 36 36 37 44 39 40 42 44 1.8486 0.9665 0.9763 0.9805 1.8003 0.9891 1.7511 0.9652 0.9866 1.835 0.9779 1.7963 0.9822 1.8607 1.7836 0.98 1.7321 0.9651 0.9793 0.9846 1.8268 1.8677 1.8337 1.7669 0.9779 0.9784 1.7582 1.8417 1.8569 0.9907 0.9648 1.807 0.9649 0.9871 0.9797 0.9776 1.7555 1.849 0.9815 0.9848 1.727 0.965 0.989 1.8065 0.9793 0.9798 1.7721 0.9886 0.9646 0.978 0.9823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 43 5 5 8 7 7 8 2 2 11 2 2 2 3 3 7 15 15 15 16 16 30 18 18 19 17 15 15 15 21 21 22 16 16 24 27 27 28 26 9 9 9 30 30 31 19 19 19 33 33 34 36 36 37 32 20 18 18 18 28 28 39 3 3 42 1 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 18 20 20 20 20 20 20 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 36 37 38 38 38 38 38 38 41 41 41 45 43 45 45 8 27 27 8 9 9 11 21 21 3 7 13 7 13 13 16 30 45 30 45 45 19 25 25 38 21 22 37 22 37 37 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 37 44 44 35 35 28 39 40 39 40 40 42 44 44 14 98.733 97.4289 104.2947 105.9943 115.4031 113.6147 98.4268 104.5105 94.6306 104.4122 108.7442 100.1659 114.1929 98.2962 119.0512 96.3055 106.2139 120.8504 105.7141 96.4095 102.7412 96.6282 150.924 74.2043 103.402 104.3699 112.4312 165.5001 98.0105 123.4308 95.4305 106.4991 104.4204 124.8836 112.5791 109.56 105.2751 104.3927 114.6414 99.0593 165.9279 119.371 98.7431 111.4909 103.2736 112.3531 110.018 121.7208 99.3265 105.9144 106.2409 122.1349 95.4928 108.5241 119.4124 120.2343 159.3725 162.1197 95.3742 96.4247 129.4598 92.986 126.6044 106.6722 98.6732 98.293 102.9425 165.6215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 10 12 6 4 6 1 14 14 17 10 17 4 14 26 29 35 10 12 6 4 6 1 14 14 17 10 17 4 14 26 29 2 3 7 8 9 11 15 16 19 21 25 27 30 34 39 44 2 3 7 8 9 11 15 16 19 21 25 27 30 34 39 12 41 12 6 29 10 20 23 32 20 23 26 29 32 38 41 12 41 12 6 29 10 20 23 32 20 23 26 29 32 38 17 6 1 3 1 4 1 26 1 4 2 14 1 1 4 2 17 6 1 3 1 4 1 26 1 4 2 14 1 1 4 -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 -2 176.383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.7543 183.9186 171.9579 190.8592 174.8273 169.3724 176.1668 173.1819 175.0103 179.6052 180.322 184.2703 172.0331 175.0198 176.3266 175.9103 184.5058 169.396 186.9165 185.3013 185.2854 189.2364 176.3508 190.4951 188.049 180.1643 177.9965 169.427 174.2512 169.5697 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 43 43 45 45 11 43 5 5 27 27 5 5 8 8 8 8 8 9 9 9 7 7 7 8 8 8 11 11 11 21 21 21 2 2 2 11 11 11 2 2 7 7 13 13 16 16 16 30 30 30 45 45 45 15 15 30 30 45 45 15 15 15 16 16 16 45 45 45 15 16 30 19 25 18 18 19 19 18 18 18 25 25 25 17 17 17 15 21 22 27 34 27 27 27 28 28 28 26 26 26 9 9 9 30 30 30 31 31 31 19 33 34 37 44 36 44 36 36 37 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 20 20 20 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 35 10 10 10 10 45 45 6 6 6 6 26 26 26 26 12 12 12 12 12 12 29 29 29 29 29 29 12 12 12 12 12 12 20 20 20 20 20 20 41 41 41 41 41 41 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 45 45 45 18 18 23 23 23 23 32 32 32 32 32 32 38 38 38 37 37 37 28 28 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 38 36 36 36 36 36 37 37 41 41 41 2 21 2 21 14 14 7 9 7 9 28 34 28 34 2 3 13 2 3 13 30 31 39 30 31 39 3 7 13 3 7 13 15 22 37 15 22 37 42 44 42 44 42 44 21 22 37 21 22 37 21 22 37 24 25 24 25 24 25 9 31 39 9 31 39 9 31 39 1 1 1 38 38 16 24 16 24 33 34 36 33 34 36 28 39 40 35 35 35 38 38 19 33 36 19 33 36 18 39 40 18 28 40 18 28 40 18 28 40 35 35 35 32 32 20 20 3 42 3 9.1412 -101.8246 114.3999 3.4341 -18.4047 82.6199 -106.0647 149.0546 122.5688 17.6881 -101.4332 151.3464 20.7322 -86.4882 -133.6703 -18.686 92.6329 -38.4936 76.4907 -172.1904 64.5531 -45.3326 -159.0736 162.488 52.6022 -61.1387 -117.3092 -17.3882 114.1922 -12.5227 87.3983 -141.0213 -110.1536 122.0555 -14.0014 -2.367 -130.1579 93.7853 126.3059 22.5071 27.129 -76.6697 -96.6568 159.5445 173.6517 -71.2442 68.9036 76.9699 -167.9261 -27.7783 2.9866 118.0906 -101.7616 159.2775 -83.73 -102.9679 14.0246 -38.5956 78.3969 -86.8719 17.4449 133.1515 166.9495 -88.7336 26.9729 15.5444 119.8613 -124.4322 20.9927 -146.9751 -72.1588 -27.0625 90.7104 -49.3648 71.9595 61.9531 -176.7226 -131.4834 -17.4063 79.7315 120.0941 -125.8288 -28.6909 47.9864 -45.6397 -163.4556 66.9512 -32.7774 -155.2396 -81.6403 36.8364 122.7868 -110.3712 16.532 14.0796 140.9216 -92.1752 -57.2795 39.4655 152.8322 168.5598 73.305 -55.7882 -51.2639 -146.5187 84.3881 61.533 -33.7219 -162.8151 -83.8415 130.5951 17.5035 143.9337 -73.0771 -146.0717 71.2967 169.0088 69.5503 -48.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0503188121 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1352,3.0822,-1.9428;.2145,3.479,.8768;2.1799,2.29,1.4698;3.4126,-.5159,.0863;4.3374,-.6021,-.1657;2.1824,1.4049,-1.4401;2.1356,2.0619,-.72;3.0308,.1517,-.5302;1.3161,.9518,-1.4036;-.7374,3.6794,.7761;-.9032,3.5615,-.1803;1.9481,3.0272,.8504;2.5898,3.724,1.0172;-2.6563,.7633,-.9722;-2.5892,1.0324,-.036;-3.1154,-.1109,-.9573;-1.906,-3.5125,-.6014;-1.2537,-3.2637,-1.2814;-1.4221,-3.3669,.2318;-2.0413,1.5257,1.652;-1.5644,2.359,1.3969;-2.6697,1.7747,2.337;-3.8445,-1.6425,-.8136;-4.2782,-1.8438,-1.6473;-3.1325,-2.3203,-.7303;2.011,-2.9476,-.0143;2.4826,-2.0944,.046;1.5159,-2.8907,-.8518;-.081,-.1186,-1.0539;-1.0074,.2126,-1.1231;.0668,-.1962,-.0864;-.1769,-2.8997,1.572;-.0575,-3.478,2.332;.6627,-2.9612,1.0514;.0857,-.1944,1.7177;-.1229,-1.1442,1.8299;-.739,.3176,1.8417;.2216,-2.5428,-2.1344;.0923,-1.621,-1.8027;.4049,-2.4649,-3.0758;2.5006,.8781,2.3602;3.001,.3956,1.677;-.2719,2.6815,-2.0865;1.6056,.4866,2.2805;-1.721,2.3244,-1.7965; 0.000000 3.151170 0.000000 4.823229 2.372331 0.000000 6.143835 5.178061 3.362595 0.000000 6.832428 5.894111 3.961569 0.962374 0.000000 3.751380 3.680048 3.041522 2.744618 3.208775 0.000000 3.637964 2.872078 2.202092 2.987622 3.500273 0.975858 0.000000 5.285742 4.580668 3.049062 0.985697 1.551884 1.765845 2.118072 0.000000 3.292170 3.577808 3.285323 2.961309 3.615987 0.978382 1.539868 2.084009 0.000000 2.812004 0.978017 3.304890 5.941313 6.706111 4.313954 3.620636 5.324535 4.050634 0.000000 1.841225 1.540655 3.720861 5.943288 6.693255 3.969757 3.431396 5.217817 3.637618 0.977770 0.000000 4.160849 1.791731 0.990298 3.909257 4.462382 2.816603 1.852924 3.368547 3.128498 2.764638 3.078637 0.000000 4.800991 2.392026 1.558538 4.418151 4.813300 3.403230 2.446750 3.917931 3.894530 3.336289 3.696137 0.961782 0.000000 2.938179 4.362956 5.628736 6.291928 7.171231 4.903447 4.971124 5.736909 4.000169 3.904061 3.395632 5.444985 6.343857 0.000000 3.154560 3.831443 5.156891 6.199560 7.118065 4.987865 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0.3135817 0.2643782 0.1974752 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= 525 524 524 524 525 MxSgAt= 45 MxSgA2= 45. 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= 510 RedAO= T EigKep= 1.09D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 -5.84119472e-02 -1.13063609e+00 -2.83213154e-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 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 -0.001479723 0.003250761 0.000150752 0.003211925 -0.000151495 0.000104110 0.000536877 -0.000143817 0.000767073 -0.001452117 -0.000957022 0.002364143 0.002861222 -0.000617570 -0.000646292 0.001985684 0.000129720 -0.001656885 -0.000349210 0.002283712 0.001725980 -0.000270953 0.001070596 -0.001067774 -0.002962522 -0.001478819 -0.000428740 -0.001516654 0.001804662 0.001185911 -0.000454736 -0.000003443 -0.001917089 -0.002192065 -0.000439190 -0.001811465 0.002056140 0.002763149 0.000490782 0.000236704 0.002885937 -0.002712918 0.000161262 0.000514273 0.002568164 -0.000262597 0.000135575 0.000148608 -0.002512777 -0.001647103 0.000092369 0.002512492 0.000508525 -0.002127880 0.001994010 0.000445028 0.003015555 0.000048059 -0.001235980 -0.001137590 -0.000286991 0.000322496 0.000251359 -0.001642608 0.000245181 0.001848212 -0.001161995 0.001305825 0.002327804 -0.002612684 -0.000809149 -0.003419491 0.001397365 -0.001763308 0.000305416 0.000551815 -0.002370989 0.001539119 0.002160642 0.002575889 0.000123428 -0.001877408 -0.000163259 -0.002643413 0.000763163 0.000979092 -0.001567153 0.000199983 0.000330086 -0.000040734 0.000260483 -0.000203211 0.001678332 -0.002219985 0.000209618 -0.000956625 -0.000050168 -0.001640938 0.002234891 0.000888938 0.000116675 -0.000377500 0.001367639 0.001029946 -0.000134924 -0.000480078 -0.001693795 0.000292298 -0.001434992 0.000820546 0.000161193 0.000052331 -0.003040400 0.001027451 -0.000217607 0.002453157 0.000516300 0.000425142 -0.000279075 -0.002566125 0.001414595 0.001005389 0.002688318 0.001599441 -0.001791889 -0.002100002 0.004320184 -0.001495574 -0.000998810 -0.002489353 -0.001357770 -0.000248057 -0.003078875 -0.003902042 0.000951903 0.004320184 0.001632374 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22760309478 -1147.22760425028 -0.000001155494 -1147.22760424027 0.000000010003 -1147.22760427030 -0.000000030022 -1147.22760427044 -0.000000000150 -1147.22760427053 -0.000000000088 -1147.22760427 6 1.143315780884e+03 -5.630284000967e+03 1.880228611457e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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) PT42338S Thu Jul 18 20:40:09 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 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 -0.649561 0.394430 0.417547 -0.756023 0.339177 -0.748107 0.378568 0.410895 0.368575 -0.770826 0.386179 -0.778919 0.342421 -0.854683 0.378488 0.466372 -0.701165 0.353062 0.350806 -0.784455 0.420333 0.349476 -0.774020 0.319880 0.438501 -0.748858 0.395255 0.366149 -0.820881 0.439699 0.398960 -0.768764 0.345159 0.418894 -0.833721 0.430512 0.424315 -0.768213 0.412297 0.344131 -0.699000 0.347669 0.295866 0.358648 0.364933 -0.00000 -19.12940 -19.12849 -19.12804 -19.12778 -19.12697 -19.12614 -19.12162 -19.12037 -19.11995 -19.11647 -19.11455 -19.11448 -19.11318 -19.11297 -19.11248 -1.03019 -1.02303 -1.02250 -1.01889 -1.01583 -1.01532 -1.01344 -1.01211 -1.00532 -1.00178 -0.99737 -0.99489 -0.99301 -0.99151 -0.98902 -0.55031 -0.54389 -0.54277 -0.53849 -0.53742 -0.53571 -0.53059 -0.52984 -0.52811 -0.52362 -0.52156 -0.52115 -0.52020 -0.51940 -0.51851 -0.44072 -0.43828 -0.43674 -0.42514 -0.42050 -0.41454 -0.40604 -0.40193 -0.39534 -0.39211 -0.38952 -0.38377 -0.37578 -0.37499 -0.36143 -0.33020 -0.32834 -0.32816 -0.32767 -0.32621 -0.32448 -0.32347 -0.32271 -0.32006 -0.31842 -0.31753 -0.31650 -0.31600 -0.31441 -0.31394 -0.00183 0.02729 0.03127 0.04005 0.05654 0.05997 0.06169 0.07998 0.08380 0.09640 0.10261 0.10575 0.10766 0.11172 0.11688 0.12083 0.12405 0.13332 0.13522 0.13928 0.14721 0.15205 0.15399 0.15505 0.16421 0.16589 0.16776 0.17528 0.17956 0.18555 0.18765 0.19073 0.19543 0.19875 0.20233 0.20355 0.21082 0.21508 0.21714 0.21916 0.22339 0.22684 0.23639 0.23816 0.24279 0.24492 0.24823 0.25334 0.25564 0.25972 0.26192 0.26560 0.26588 0.26892 0.27194 0.27442 0.27826 0.28008 0.28368 0.28627 0.28940 0.29096 0.29568 0.29868 0.30268 0.30377 0.30683 0.30792 0.31287 0.32385 0.32852 0.34200 0.35588 0.36140 0.37163 0.37460 0.39033 0.39882 0.43676 0.45302 0.45893 0.47233 0.47407 0.47773 0.48693 0.49815 0.50403 0.51052 0.52444 0.52851 0.53386 0.53619 0.54282 0.55181 0.55639 0.56764 0.56912 0.57498 0.58126 0.58936 0.59313 0.59550 0.60611 0.61837 0.62346 0.62735 0.63038 0.63314 0.64773 0.65345 0.66014 0.66466 0.66854 0.67403 0.68242 0.68496 0.69098 0.71179 0.72839 0.74421 0.92468 0.94606 0.94989 0.95993 0.96373 0.97800 0.98094 0.99574 1.00124 1.00676 1.01152 1.01580 1.01832 1.03282 1.03721 1.03824 1.04203 1.04620 1.05168 1.05909 1.06031 1.06468 1.07135 1.07629 1.07781 1.08462 1.08558 1.09249 1.09620 1.10113 1.10799 1.10979 1.11731 1.12406 1.13075 1.13612 1.14329 1.15110 1.15548 1.16321 1.16748 1.17655 1.19908 1.22003 1.23172 1.24229 1.25542 1.25952 1.27856 1.28134 1.28778 1.29199 1.29784 1.30748 1.30857 1.31616 1.32106 1.33162 1.33867 1.34405 1.35586 1.36011 1.36715 1.37607 1.37926 1.38376 1.38800 1.39884 1.41199 1.41560 1.43509 1.43647 1.44299 1.44767 1.45901 1.46406 1.47169 1.47475 1.48271 1.48852 1.49964 1.51404 1.51794 1.53023 1.53468 1.54133 1.54935 1.56585 1.57921 1.58052 1.58795 1.60249 1.60539 1.61535 1.63807 1.64057 1.64604 1.66232 1.67507 1.67857 1.69461 1.70243 1.71238 1.71937 1.72578 1.73806 1.74788 1.75122 1.76265 1.76858 1.78395 1.80044 1.80843 1.81591 1.81828 1.83225 1.84261 1.86227 1.87788 1.91888 2.03461 2.03998 2.04349 2.04784 2.05298 2.05937 2.09406 2.20875 2.21286 2.23480 2.26625 2.26771 2.27294 2.29097 2.29514 2.30797 2.31545 2.33093 2.33998 2.34864 2.36090 2.37548 2.40100 2.41461 2.42181 2.43455 2.44658 2.45305 2.48685 2.49225 2.54195 2.55738 2.56026 2.56701 2.57285 2.57444 2.66196 2.66420 2.68688 2.69413 2.70674 2.71599 2.72170 2.72919 2.73893 2.74187 2.75397 2.75613 2.76628 2.77036 2.78196 2.79217 2.81146 2.82126 2.83987 2.84881 2.86390 2.88720 2.90982 2.93279 3.06885 3.07342 3.07424 3.08381 3.09053 3.09732 3.10226 3.10349 3.10567 3.11225 3.11386 3.11882 3.12661 3.12938 3.13464 3.13728 3.14110 3.14716 3.15400 3.15833 3.16388 3.16676 3.17385 3.18052 3.19289 3.19760 3.20284 3.20397 3.20921 3.22010 3.28842 3.30563 3.30805 3.31242 3.31536 3.32230 3.33526 3.34109 3.34557 3.34947 3.35683 3.36181 3.37998 3.38890 3.40067 3.69327 3.69613 3.70197 3.70614 3.71150 3.71559 3.72173 3.73339 3.74427 3.74824 3.75835 3.76278 3.77289 3.78280 3.83513 3.89960 3.91001 3.91858 3.92938 3.93330 3.93498 3.94276 3.94776 3.95240 3.96268 3.96433 3.96504 3.97190 3.98995 4.02817 4.99895 5.01566 5.02256 5.02644 5.03330 5.03940 5.04482 5.04750 5.05869 5.06323 5.07007 5.07809 5.09172 5.15645 5.23036 5.37085 5.38262 5.40828 5.40997 5.42213 5.44045 5.44966 5.45411 5.46264 5.47104 5.48422 5.50523 5.52210 5.53973 5.57088 5.64858 5.66253 5.66864 5.67545 5.67787 5.68623 5.69055 5.69650 5.70376 5.71795 5.72151 5.74895 5.75235 5.78020 5.80898 49.88479 49.89246 49.90382 49.91078 49.91428 49.91960 49.92353 49.93195 49.94058 49.94513 49.95105 49.95895 49.96331 49.98063 49.99509 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 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 -0.676341 0.396964 0.404333 -0.747351 0.341669 -0.757876 0.382090 0.400911 0.375473 -0.775548 0.386653 -0.768920 0.346482 -0.845707 0.391894 0.451642 -0.716903 0.353263 0.361774 -0.768618 0.404628 0.353555 -0.761441 0.320903 0.423494 -0.742579 0.388426 0.362682 -0.793702 0.411912 0.406984 -0.755429 0.348754 0.403588 -0.835977 0.426094 0.425529 -0.755334 0.395707 0.352677 -0.718864 0.357458 0.302169 0.366294 0.376584 -0.00000 -2.38497756e-01 -1.27287606e+00 -1.94743670e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6062 -3.2353 -0.4950 3.3286 -114.8776 -112.9450 -92.9189 -15.1760 6.9620 10.6311 -7.9638 -6.0312 13.9949 -15.1760 6.9620 10.6311 82.4364 -60.2087 25.1063 -12.7804 -53.5310 -19.2784 -73.7070 4.9474 -3.0435 62.5409 -3453.4345 -2680.6859 -1038.1792 -321.8617 63.6330 -285.3679 208.3863 78.0966 114.7290 -1083.8994 -704.8487 -607.4849 -80.6546 31.3156 93.0067 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2276043 5.372E-9 2.116E-5 6.014285,-15.1306995,9.1164144,5.9580771,-5.8301573,7.3948658 C01 [X(H30O15)] 1.0980104 -0.7136942 -0.0057899 -0.000029900 0.000054092 0.000054398 0.000020585 0.000009191 -0.000012501 -0.000001962 0.000012737 0.000001957 -0.000000364 -0.000017905 0.000025092 0.000011721 -0.000009195 -0.000001478 0.000017993 0.000006719 -0.000015542 -0.000003419 0.000017088 0.000008426 -0.000027405 0.000018268 -0.000019951 0.000011668 -0.000012750 -0.000000146 -0.000011119 0.000002911 0.000013066 0.000001215 0.000005592 -0.000020068 -0.000025762 -0.000009266 0.000021423 0.000006403 0.000011794 -0.000007445 -0.000013069 0.000034967 -0.000012692 -0.000000262 -0.000002640 0.000017201 -0.000016913 -0.000028806 -0.000000760 -0.000037621 -0.000011192 -0.000038217 0.000006231 -0.000006816 0.000023584 0.000027790 0.000020146 0.000020483 -0.000001778 0.000001450 -0.000023839 -0.000001349 -0.000014343 0.000022806 -0.000019165 -0.000002439 -0.000003644 0.000010223 0.000045273 0.000018498 -0.000000448 -0.000009751 -0.000023593 0.000016335 -0.000035323 -0.000001269 0.000022790 -0.000012726 0.000034805 0.000023559 0.000022896 -0.000018408 -0.000016675 -0.000005141 0.000027040 0.000009561 -0.000027633 -0.000020629 -0.000005055 0.000004586 -0.000000977 -0.000010165 -0.000008268 0.000019499 -0.000048830 0.000014198 0.000006326 0.000009041 -0.000000581 0.000013111 0.000018730 -0.000016090 -0.000039950 -0.000021304 -0.000000605 0.000012386 0.000035043 -0.000030313 0.000014940 0.000009149 0.000041877 -0.000022608 0.000009632 0.000000087 -0.000027953 0.000004014 0.000038878 0.000017965 -0.000004355 -0.000010230 -0.000005140 0.000012033 0.000028868 0.000018795 0.000014205 -0.000018125 -0.000006722 0.000009459 -0.000011998 -0.000024162 -0.000043282 -0.000020039 -0.000002623 0.000032821 -0.000069443 -0.000041487 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1723,2.9976,-1.9545;.2739,3.5026,.8473;2.229,2.3018,1.4913;3.4631,-.5003,.0067;4.3893,-.5849,-.2517;2.15,1.4745,-1.4288;2.1123,2.1251,-.6996;3.0773,.1877,-.5857;1.2918,.9993,-1.3791;-.682,3.6911,.738;-.855,3.5312,-.2133;2.0202,3.0681,.9018;2.6672,3.753,1.1107;-2.7085,.8574,-.9377;-2.6368,1.0754,.0144;-3.1474,-.0231,-.9774;-1.8432,-3.4857,-.5517;-1.1731,-3.2522,-1.2247;-1.3696,-3.3553,.2945;-2.0888,1.5746,1.6916;-1.589,2.391,1.4362;-2.6969,1.8341,2.3941;-3.8465,-1.6447,-.9183;-4.2772,-1.8929,-1.7453;-3.1284,-2.3096,-.7893;2.0065,-2.9083,.0158;2.5074,-2.0666,.0341;1.4986,-2.8708,-.8188;-.0811,-.0944,-1.0624;-.9974,.2492,-1.137;.0393,-.2085,-.0917;-.1761,-2.9676,1.6633;-.0522,-3.5633,2.4123;.669,-2.989,1.1499;-.0046,-.2284,1.7025;-.2138,-1.1722,1.8595;-.8186,.2984,1.8433;.2556,-2.5474,-2.1488;.1193,-1.6103,-1.8652;.4217,-2.5277,-3.0988;2.4773,.7721,2.3065;2.9761,.3097,1.6037;-.3191,2.5823,-2.1385;1.5698,.4096,2.207;-1.7656,2.2495,-1.7511; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF53 water EM64L-G16RevC.01 129 C1[X(H30O15)] 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1723,2.9976,-1.9545;.2739,3.5026,.8473;2.229,2.3018,1.4913;3.4631,-.5003,.0067;4.3893,-.5849,-.2517;2.15,1.4745,-1.4288;2.1123,2.1251,-.6996;3.0773,.1877,-.5857;1.2918,.9993,-1.3791;-.682,3.6911,.738;-.855,3.5312,-.2133;2.0202,3.0681,.9018;2.6672,3.753,1.1107;-2.7085,.8574,-.9377;-2.6368,1.0754,.0144;-3.1474,-.0231,-.9774;-1.8432,-3.4857,-.5517;-1.1731,-3.2522,-1.2247;-1.3696,-3.3553,.2945;-2.0888,1.5746,1.6916;-1.589,2.391,1.4362;-2.6969,1.8341,2.3941;-3.8465,-1.6447,-.9183;-4.2772,-1.8929,-1.7453;-3.1284,-2.3096,-.7893;2.0065,-2.9083,.0158;2.5074,-2.0666,.0341;1.4986,-2.8708,-.8188;-.0811,-.0944,-1.0624;-.9974,.2492,-1.137;.0393,-.2085,-.0917;-.1761,-2.9676,1.6633;-.0522,-3.5633,2.4123;.669,-2.989,1.15;-.0046,-.2284,1.7025;-.2138,-1.1722,1.8595;-.8186,.2984,1.8433;.2556,-2.5474,-2.1488;.1193,-1.6103,-1.8652;.4217,-2.5277,-3.0988;2.4773,.7721,2.3065;2.9761,.3097,1.6037;-.3191,2.5823,-2.1385;1.5698,.4096,2.207;-1.7656,2.2495,-1.7511; Optimization 15-agua/ CONF53 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF53/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 4 6 6 6 7 9 10 10 12 14 14 14 14 15 16 17 17 17 18 19 20 20 20 23 23 26 26 26 28 29 29 29 32 32 32 35 35 35 38 38 41 41 11 43 45 10 12 12 41 5 8 27 7 8 9 12 29 11 21 13 15 16 30 45 20 23 18 19 25 38 32 21 22 37 24 25 27 28 34 38 30 31 39 33 34 36 36 37 44 39 40 42 44 1.8486 0.9665 0.9763 0.9805 1.8003 0.9891 1.7511 0.9652 0.9866 1.835 0.9779 1.7963 0.9822 1.8607 1.7836 0.98 1.7321 0.9651 0.9793 0.9846 1.8268 1.8677 1.8337 1.7669 0.9779 0.9784 1.7582 1.8417 1.8569 0.9907 0.9648 1.807 0.9649 0.9871 0.9797 0.9776 1.7555 1.849 0.9815 0.9848 1.727 0.965 0.989 1.8065 0.9793 0.9798 1.7721 0.9886 0.9646 0.978 0.9823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 43 5 5 8 7 7 8 2 2 11 2 2 2 3 3 7 15 15 15 16 16 30 18 18 19 17 15 15 15 21 21 22 16 16 24 27 27 28 26 9 9 9 30 30 31 19 19 19 33 33 34 36 36 37 32 20 18 18 18 28 28 39 3 3 42 1 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 18 20 20 20 20 20 20 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 36 37 38 38 38 38 38 38 41 41 41 45 43 45 45 8 27 27 8 9 9 11 21 21 3 7 13 7 13 13 16 30 45 30 45 45 19 25 25 38 21 22 37 22 37 37 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 37 44 44 35 35 28 39 40 39 40 40 42 44 44 14 98.733 97.4289 104.2947 105.9943 115.4031 113.6147 98.4268 104.5105 94.6306 104.4122 108.7442 100.1659 114.1929 98.2962 119.0512 96.3055 106.2139 120.8504 105.7141 96.4095 102.7412 96.6282 150.924 74.2043 103.402 104.3699 112.4312 165.5001 98.0105 123.4308 95.4305 106.4991 104.4204 124.8836 112.5791 109.56 105.2751 104.3927 114.6414 99.0593 165.9279 119.371 98.7431 111.4909 103.2736 112.3531 110.018 121.7208 99.3265 105.9144 106.2409 122.1349 95.4928 108.5241 119.4124 120.2343 159.3725 162.1197 95.3742 96.4247 129.4598 92.986 126.6044 106.6722 98.6732 98.293 102.9425 165.6215 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 10 12 6 4 6 1 14 14 17 10 17 4 14 26 29 35 10 12 6 4 6 1 14 14 17 10 17 4 14 26 29 35 2 3 7 8 9 11 15 16 19 21 25 27 30 34 39 44 2 3 7 8 9 11 15 16 19 21 25 27 30 34 39 44 12 41 12 6 29 10 20 23 32 20 23 26 29 32 38 41 12 41 12 6 29 10 20 23 32 20 23 26 29 32 38 41 17 6 1 3 1 4 1 26 1 4 2 14 1 1 4 2 17 6 1 3 1 4 1 26 1 4 2 14 1 1 4 2 -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 -2 176.383 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.7543 183.9186 171.9579 190.8592 174.8273 169.3724 176.1668 173.1819 175.0103 179.6052 180.322 184.2703 172.0331 175.0198 176.3266 175.9103 184.5058 169.396 186.9165 185.3013 185.2854 189.2364 176.3508 190.4951 188.049 180.1643 177.9965 169.427 174.2512 169.5697 190.1207 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 43 43 45 45 11 43 5 5 27 27 5 5 8 8 8 8 8 9 9 9 7 7 7 8 8 8 11 11 11 21 21 21 2 2 2 11 11 11 2 2 7 7 13 13 16 16 16 30 30 30 45 45 45 15 15 30 30 45 45 15 15 15 16 16 16 45 45 45 15 16 30 19 25 18 18 19 19 18 18 18 25 25 25 17 17 17 15 21 22 27 34 27 27 27 28 28 28 26 26 26 9 9 9 30 30 30 31 31 31 19 33 34 37 44 36 44 36 36 37 37 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 20 20 20 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 35 35 10 10 10 10 45 45 6 6 6 6 26 26 26 26 12 12 12 12 12 12 29 29 29 29 29 29 12 12 12 12 12 12 20 20 20 20 20 20 41 41 41 41 41 41 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 45 45 45 18 18 23 23 23 23 32 32 32 32 32 32 38 38 38 37 37 37 28 28 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 38 36 36 36 36 36 37 37 41 41 41 41 2 21 2 21 14 14 7 9 7 9 28 34 28 34 2 3 13 2 3 13 30 31 39 30 31 39 3 7 13 3 7 13 15 22 37 15 22 37 42 44 42 44 42 44 21 22 37 21 22 37 21 22 37 24 25 24 25 24 25 9 31 39 9 31 39 9 31 39 1 1 1 38 38 16 24 16 24 33 34 36 33 34 36 28 39 40 35 35 35 38 38 19 33 36 19 33 36 18 39 40 18 28 40 18 28 40 18 28 40 35 35 35 32 32 20 20 3 42 3 42 9.1412 -101.8246 114.3999 3.4341 -18.4047 82.6199 -106.0647 149.0546 122.5688 17.6881 -101.4332 151.3464 20.7322 -86.4882 -133.6703 -18.686 92.6329 -38.4936 76.4907 -172.1904 64.5531 -45.3326 -159.0736 162.488 52.6022 -61.1387 -117.3092 -17.3882 114.1922 -12.5227 87.3983 -141.0213 -110.1536 122.0555 -14.0014 -2.367 -130.1579 93.7853 126.3059 22.5071 27.129 -76.6697 -96.6568 159.5445 173.6517 -71.2442 68.9036 76.9699 -167.9261 -27.7783 2.9866 118.0906 -101.7616 159.2775 -83.73 -102.9679 14.0246 -38.5956 78.3969 -86.8719 17.4449 133.1515 166.9495 -88.7336 26.9729 15.5444 119.8613 -124.4322 20.9927 -146.9751 -72.1588 -27.0625 90.7104 -49.3648 71.9595 61.9531 -176.7226 -131.4834 -17.4063 79.7315 120.0941 -125.8288 -28.6909 47.9864 -45.6397 -163.4556 66.9512 -32.7774 -155.2396 -81.6403 36.8364 122.7868 -110.3712 16.532 14.0796 140.9216 -92.1752 -57.2795 39.4655 152.8322 168.5598 73.305 -55.7882 -51.2639 -146.5187 84.3881 61.533 -33.7219 -162.8151 -83.8415 130.5951 17.5035 143.9337 -73.0771 -146.0717 71.2967 169.0088 69.5503 -48.1034 -147.5619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00023 0.00025 0.00026 0.00036 0.00047 0.00094 0.00111 0.00125 0.00132 0.00144 0.00151 0.00178 0.00199 0.00240 0.00247 0.00267 0.00285 0.00323 0.00358 0.00369 0.00395 0.00420 0.00440 0.00460 0.00506 0.00535 0.00558 0.00574 0.00602 0.00640 0.00669 0.00692 0.00717 0.00745 0.00769 0.00787 0.00839 0.00844 0.00879 0.00891 0.00913 0.00960 0.00972 0.01012 0.01031 0.01043 0.01068 0.01097 0.01115 0.01122 0.01177 0.01181 0.01210 0.01257 0.01302 0.01328 0.01348 0.01391 0.01407 0.01441 0.01458 0.01480 0.01506 0.01523 0.01548 0.01565 0.01590 0.01635 0.01707 0.01725 0.01766 0.01837 0.01845 0.01906 0.01944 0.01985 0.02327 0.02523 0.03057 0.03440 0.03512 0.03793 0.03936 0.04261 0.04419 0.04493 0.04579 0.04759 0.05059 0.05377 0.05439 0.05626 0.05867 0.06143 0.06419 0.06620 0.07347 0.12524 0.34083 0.37842 0.39216 0.39622 0.40149 0.41239 0.41344 0.42002 0.42478 0.43082 0.43929 0.44184 0.44789 0.44906 0.45290 0.45910 0.46178 0.46360 0.46862 0.46938 0.47336 0.47535 0.48606 0.52206 0.52653 0.52711 0.52725 0.52728 0.52827 0.52863 Angle between quadratic step and forces= 80.75 degrees. 1 2 3 0.00207788 0.00000926 0.00000000 0.00001367 0.00000519 0.00000519 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 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 3.49331 1.82647 1.84493 1.85285 3.40208 1.86917 3.30907 1.82400 1.86432 3.46770 1.84799 3.39444 1.85618 3.51623 3.37051 1.85200 3.27322 1.82373 1.85070 1.86062 3.45217 3.52950 3.46520 3.33897 1.84799 1.84897 3.32260 3.48039 3.50909 1.87220 1.82313 3.41466 1.82344 1.86528 1.85132 1.84747 3.31750 3.49406 1.85477 1.86100 3.26352 1.82361 1.86900 3.41377 1.85066 1.85155 3.34871 1.86817 1.82292 1.84820 1.85624 1.72322 1.70045 1.82029 1.84995 2.01416 1.98295 1.71787 1.82405 1.65161 1.82234 1.89794 1.74822 1.99304 1.71559 2.07784 1.68085 1.85378 2.10924 1.84506 1.68266 1.79317 1.68648 2.63412 1.29511 1.80471 1.82160 1.96229 2.88852 1.71061 2.15427 1.66558 1.85876 1.82248 2.17963 1.96488 1.91218 1.83740 1.82200 2.00087 1.72891 2.89599 2.08342 1.72339 1.94588 1.80246 1.96093 1.92018 2.12443 1.73357 1.84855 1.85425 2.13166 1.66666 1.89410 2.08414 2.09848 2.78158 2.82952 1.66459 1.68293 2.25950 1.62291 2.20966 1.86178 1.72217 1.71554 1.79669 2.89064 3.07846 2.98023 3.20998 3.00123 3.33112 3.05131 2.95611 3.07469 3.02259 3.05451 3.13470 3.14721 3.21612 3.00254 3.05467 3.07748 3.07021 3.22023 2.95652 3.26231 3.23412 3.23384 3.30280 3.07790 3.32477 3.28207 3.14446 3.10662 2.95706 3.04126 2.95955 3.31823 0.15954 -1.77717 1.99665 0.05994 -0.32122 1.44199 -1.85118 2.60149 2.13923 0.30872 -1.77034 2.64149 0.36184 -1.50950 -2.33299 -0.32613 1.61675 -0.67184 1.33501 -3.00529 1.12666 -0.79120 -2.77636 2.83595 0.91808 -1.06707 -2.04743 -0.30348 1.99303 -0.21856 1.52539 -2.46129 -1.92254 2.13027 -0.24437 -0.04131 -2.27168 1.63686 2.20445 0.39282 0.47349 -1.33814 -1.68698 2.78458 3.03079 -1.24345 1.20259 1.34338 -2.93086 -0.48482 0.05213 2.06107 -1.77607 2.77992 -1.46136 -1.79713 0.24478 -0.67362 1.36828 -1.51620 0.30447 2.32393 2.91382 -1.54869 0.47077 0.27130 2.09197 -2.17175 0.36639 -2.56520 -1.25941 -0.47233 1.58320 -0.86158 1.25593 1.08129 -3.08439 -2.29482 -0.30380 1.39158 2.09604 -2.19613 -0.50075 0.83752 -0.79656 -2.85284 1.16852 -0.57207 -2.70944 -1.42489 0.64292 2.14303 -1.92634 0.28854 0.24574 2.45955 -1.60876 -0.99972 0.68880 2.66742 2.94192 1.27941 -0.97369 -0.89472 -2.55723 1.47285 1.07395 -0.58856 -2.84166 -1.46331 2.27931 0.30549 2.51212 -1.27544 -2.54943 1.24436 2.94976 1.21388 -0.83956 -2.57544 -0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00003 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00002 0.00002 0.00001 -0.00000 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00004 -0.00000 0.00002 0.00001 -0.00001 0.00003 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-2.17154 0.33437 -2.59155 -1.29061 -0.47337 1.58111 -0.86215 1.25475 1.07982 -3.08647 -2.29449 -0.30380 1.39148 2.09713 -2.19536 -0.50008 0.83967 -0.79387 -2.84933 1.16531 -0.57671 -2.71428 -1.41596 0.65198 2.14078 -1.92799 0.28467 0.24431 2.45873 -1.61180 -1.00883 0.67956 2.65894 2.94335 1.28149 -0.97443 -0.89528 -2.55715 1.47013 1.07387 -0.58800 -2.84391 -1.45921 2.28246 0.30965 2.50697 -1.27868 -2.54717 1.24545 2.95088 1.21421 -0.83683 -2.57350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.012269 0.002078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.097002e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1459.5471866655 45 45 45 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) -0.0497377598 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.193234 0.000000 4.891457 2.383054 0.000000 6.129351 5.186643 3.402819 0.000000 6.831138 5.903513 4.004722 0.965221 0.000000 3.692340 3.579529 3.035990 2.772213 3.262083 0.000000 3.622749 2.769480 2.201107 3.035920 3.567836 0.977915 0.000000 5.275219 4.571751 3.082673 0.986556 1.558754 1.796262 2.167421 0.000000 3.224267 3.501378 3.288498 2.980631 3.657192 0.982247 1.549992 2.115713 0.000000 2.823285 0.980489 3.312360 5.940143 6.706833 4.198595 3.511027 5.306454 3.952721 0.000000 1.848580 1.549247 3.732043 5.911704 6.666796 3.838884 3.319391 5.175009 3.518317 0.980036 0.000000 4.284280 1.800301 0.989120 3.951889 4.504199 2.826268 1.860709 3.409825 3.164367 2.777921 3.118390 0.000000 4.970695 2.420707 1.562952 4.465831 4.862032 3.450790 2.497060 3.969556 3.959062 3.370487 3.769339 0.965078 0.000000 2.823873 4.367849 5.689048 6.389384 7.275223 4.922049 4.990360 5.835066 4.027055 3.865757 3.333116 5.534545 6.440387 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5.020014 5.927227 7.531792 8.287184 7.060666 3.717211 2.886228 4.262303 4.076519 4.827472 3.430441 4.547639 4.982443 4.050993 3.030509 3.526588 3.802271 5.444800 4.886779 6.057238 0.978027 0.000000 0.966527 3.180206 4.443759 5.330121 5.979977 2.797730 2.862021 4.436324 2.382788 3.104095 2.212232 3.866730 4.565747 3.182190 3.503927 4.016884 6.454521 5.967117 6.502170 4.337837 3.798413 5.172883 5.639048 5.987299 5.800298 6.340091 5.858446 5.897684 2.894710 2.627989 3.479439 6.728707 7.651783 6.544467 4.769965 5.485593 4.617439 5.161846 4.224286 5.251962 5.554697 5.479736 0.000000 5.615551 3.618627 2.127759 3.042059 3.870896 3.832668 3.418435 3.181386 3.644881 4.242218 4.634842 2.995697 3.685736 5.328498 4.790198 5.707787 5.867841 5.719196 5.145091 3.874010 3.807630 4.502094 6.582035 7.423526 6.200419 4.000145 3.425246 4.463365 3.697061 4.218846 2.829890 3.840489 4.296180 3.671452 1.772063 2.409107 2.418421 5.426238 4.771378 6.172338 0.982282 1.533543 5.212654 0.000000 0.976296 3.532985 5.145208 6.163725 6.940081 4.004553 4.019886 5.391032 3.324038 3.073780 2.199340 4.694723 5.486420 1.867732 2.292243 2.769887 5.859702 5.558502 5.979519 3.523061 3.195355 4.268834 4.493109 4.844223 4.854626 6.629777 6.330386 6.143462 2.967428 2.228927 3.471730 6.434455 7.352434 6.464144 4.600945 5.210832 4.198044 5.220509 4.296923 5.424189 6.053847 6.123868 1.534048 5.493311 0.000000 H30O15 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9781,2.5944,-1.8786;3.4389,1.0087,.4769;3.1845,-1.3437,.7599;.8519,-3.3207,-.7333;1.0815,-4.142,-1.1855;1.9253,-1.0958,-1.9915;2.623,-.9276,-1.3273;1.2379,-2.5939,-1.2774;1.1768,-.5242,-1.7123;3.2331,1.9628,.5703;2.8675,2.22,-.3019;3.7089,-.745,.1726;4.6111,-1.0876,.1751;-.3867,2.9371,-.3738;-.0061,2.7942,.5171;-1.3615,2.9845,-.2429;-3.9592,.3456,.1563;-3.6036,-.0453,-.6665;-3.5244,-.1753,.8613;.9283,2.2097,1.9826;1.8196,2.1334,1.5567;1.0504,2.7381,2.7806;-3.094,2.9504,.102;-3.617,3.3821,-.5845;-3.4092,2.0151,.1195;-1.8912,-2.9814,-.2036;-.9319,-3.0963,-.3661;-2.1839,-2.3642,-.903;-.286,.2147,-1.0084;-.3297,1.1895,-.9027;-.1868,-.1088,-.0835;-2.4989,-1.3309,1.8913;-2.8737,-1.8126,2.6388;-2.2838,-2.0096,1.2047;.0703,-.3905,1.6703;-.8436,-.6094,1.9458;.2673,.5284,1.9475;-2.5732,-.8848,-1.9415;-1.7236,-.435,-1.7109;-2.6472,-.8603,-2.903;2.0154,-2.3243,1.619;1.6672,-2.8359,.8617;1.8906,1.6927,-2.2154;1.327,-1.637,1.7553;1.1055,2.7914,-1.4876; 0.3135817 0.2643782 0.1974752 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= 510 RedAO= T EigKep= 1.09D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22760427052 -1147.22760427 1 1.143315794080e+03 -5.630284029891e+03 1.880228627185e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13754 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.58D+01 1.02D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 1.97D+00 1.29D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 1.93D-02 1.30D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 5.89D-05 4.83D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.00D-07 1.64D-05. 73 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.08D-10 6.50D-07. 6 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 7.95D-14 2.15D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.27D-15 3.21D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 4.71D-15 5.20D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 2.16D-15 3.61D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 4.68D-15 5.79D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 8.77D-16 2.20D-09. 3 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 1.81D-15 3.19D-09. 3 vectors produced by pass 13 Test12= 3.26D-14 1.00D-09 XBig12= 9.40D-16 2.41D-09. 3 vectors produced by pass 14 Test12= 3.26D-14 1.00D-09 XBig12= 3.21D-15 4.37D-09. 1 vectors produced by pass 15 Test12= 3.26D-14 1.00D-09 XBig12= 5.57D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 779 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.664 -1.167 170.057 -0.852 0.034 166.303 157.962 -1.837 157.431 -0.664 0.341 155.271 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18456.800S Thu Jul 18 20:59:35 2024 -19.12940 -19.12849 -19.12804 -19.12778 -19.12697 -19.12614 -19.12162 -19.12037 -19.11995 -19.11647 -19.11455 -19.11448 -19.11318 -19.11297 -19.11248 -1.03019 -1.02303 -1.02250 -1.01889 -1.01583 -1.01532 -1.01344 -1.01211 -1.00532 -1.00178 -0.99737 -0.99489 -0.99301 -0.99151 -0.98902 -0.55031 -0.54389 -0.54277 -0.53849 -0.53742 -0.53571 -0.53059 -0.52984 -0.52811 -0.52362 -0.52156 -0.52115 -0.52020 -0.51940 -0.51851 -0.44072 -0.43828 -0.43674 -0.42514 -0.42050 -0.41454 -0.40604 -0.40193 -0.39534 -0.39211 -0.38952 -0.38377 -0.37578 -0.37499 -0.36143 -0.33020 -0.32834 -0.32816 -0.32767 -0.32621 -0.32448 -0.32347 -0.32271 -0.32006 -0.31842 -0.31753 -0.31650 -0.31600 -0.31441 -0.31394 -0.00183 0.02729 0.03127 0.04005 0.05654 0.05997 0.06169 0.07998 0.08380 0.09640 0.10261 0.10575 0.10766 0.11172 0.11688 0.12083 0.12405 0.13332 0.13522 0.13928 0.14721 0.15205 0.15399 0.15505 0.16421 0.16589 0.16776 0.17528 0.17956 0.18555 0.18765 0.19073 0.19543 0.19875 0.20233 0.20355 0.21082 0.21508 0.21714 0.21916 0.22339 0.22684 0.23639 0.23816 0.24279 0.24492 0.24823 0.25334 0.25564 0.25972 0.26192 0.26560 0.26588 0.26892 0.27194 0.27442 0.27826 0.28008 0.28368 0.28627 0.28940 0.29096 0.29568 0.29868 0.30268 0.30377 0.30683 0.30792 0.31287 0.32385 0.32852 0.34200 0.35588 0.36140 0.37163 0.37460 0.39033 0.39882 0.43676 0.45302 0.45893 0.47233 0.47407 0.47773 0.48693 0.49815 0.50403 0.51052 0.52444 0.52850 0.53386 0.53619 0.54282 0.55181 0.55639 0.56764 0.56912 0.57498 0.58126 0.58936 0.59313 0.59550 0.60611 0.61837 0.62346 0.62735 0.63038 0.63314 0.64773 0.65345 0.66014 0.66466 0.66854 0.67403 0.68242 0.68496 0.69098 0.71179 0.72839 0.74421 0.92468 0.94606 0.94989 0.95993 0.96373 0.97800 0.98094 0.99574 1.00124 1.00676 1.01152 1.01580 1.01832 1.03282 1.03721 1.03824 1.04203 1.04620 1.05168 1.05909 1.06031 1.06468 1.07135 1.07629 1.07781 1.08462 1.08558 1.09249 1.09620 1.10113 1.10799 1.10979 1.11731 1.12406 1.13075 1.13612 1.14329 1.15110 1.15548 1.16321 1.16748 1.17655 1.19908 1.22003 1.23172 1.24229 1.25542 1.25952 1.27856 1.28134 1.28778 1.29199 1.29784 1.30748 1.30857 1.31616 1.32106 1.33162 1.33867 1.34405 1.35586 1.36011 1.36715 1.37607 1.37926 1.38376 1.38800 1.39884 1.41199 1.41560 1.43509 1.43647 1.44299 1.44767 1.45901 1.46406 1.47169 1.47475 1.48271 1.48852 1.49964 1.51404 1.51794 1.53023 1.53468 1.54133 1.54935 1.56585 1.57921 1.58052 1.58795 1.60249 1.60539 1.61535 1.63807 1.64057 1.64604 1.66232 1.67507 1.67857 1.69461 1.70243 1.71238 1.71937 1.72578 1.73806 1.74788 1.75122 1.76265 1.76858 1.78395 1.80044 1.80843 1.81591 1.81828 1.83225 1.84261 1.86227 1.87788 1.91888 2.03461 2.03998 2.04349 2.04784 2.05298 2.05937 2.09406 2.20875 2.21286 2.23480 2.26625 2.26771 2.27294 2.29097 2.29514 2.30797 2.31545 2.33093 2.33998 2.34864 2.36090 2.37548 2.40100 2.41461 2.42181 2.43455 2.44658 2.45305 2.48685 2.49225 2.54195 2.55738 2.56026 2.56701 2.57285 2.57444 2.66196 2.66420 2.68688 2.69413 2.70674 2.71599 2.72170 2.72919 2.73893 2.74187 2.75397 2.75613 2.76628 2.77036 2.78196 2.79217 2.81146 2.82126 2.83987 2.84881 2.86390 2.88720 2.90982 2.93279 3.06885 3.07342 3.07424 3.08381 3.09053 3.09732 3.10226 3.10349 3.10567 3.11225 3.11386 3.11882 3.12661 3.12938 3.13464 3.13728 3.14110 3.14716 3.15400 3.15833 3.16388 3.16676 3.17385 3.18052 3.19288 3.19760 3.20284 3.20397 3.20921 3.22010 3.28842 3.30563 3.30805 3.31242 3.31536 3.32230 3.33526 3.34109 3.34557 3.34947 3.35683 3.36181 3.37998 3.38890 3.40067 3.69327 3.69613 3.70197 3.70614 3.71150 3.71559 3.72173 3.73339 3.74427 3.74824 3.75835 3.76278 3.77289 3.78280 3.83513 3.89960 3.91001 3.91858 3.92938 3.93330 3.93498 3.94276 3.94776 3.95239 3.96268 3.96433 3.96504 3.97190 3.98995 4.02817 4.99895 5.01566 5.02256 5.02644 5.03330 5.03940 5.04482 5.04750 5.05869 5.06323 5.07007 5.07809 5.09172 5.15645 5.23036 5.37085 5.38262 5.40828 5.40997 5.42213 5.44045 5.44966 5.45411 5.46264 5.47104 5.48422 5.50523 5.52210 5.53973 5.57088 5.64858 5.66253 5.66864 5.67545 5.67787 5.68623 5.69055 5.69650 5.70376 5.71795 5.72151 5.74895 5.75235 5.78020 5.80898 49.88479 49.89246 49.90382 49.91078 49.91428 49.91960 49.92353 49.93195 49.94058 49.94513 49.95105 49.95895 49.96331 49.98063 49.99509 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 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 -0.676340 0.396964 0.404333 -0.747351 0.341669 -0.757876 0.382090 0.400911 0.375473 -0.775548 0.386653 -0.768920 0.346482 -0.845707 0.391894 0.451642 -0.716903 0.353263 0.361774 -0.768618 0.404629 0.353555 -0.761441 0.320903 0.423494 -0.742579 0.388426 0.362682 -0.793703 0.411912 0.406984 -0.755429 0.348754 0.403588 -0.835976 0.426094 0.425529 -0.755334 0.395706 0.352677 -0.718864 0.357458 0.302169 0.366294 0.376584 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O 0.002413 -0.004771 -0.000313 0.008070 -0.018104 -0.002170 -0.001865 -0.010434 -0.017044 0.008529 0.025194 -0.003087 0.015646 -0.006950 0.004887 -0.00000 -2.38497508e-01 -1.27287642e+00 -1.94743582e-01 1.71664499e+02 -1.16732969e+00 1.70056721e+02 -8.51649410e-01 3.37190716e-02 1.66302641e+02 -5.3685 -0.0005 0.0001 0.0007 5.4380 10.3133 31.7867 35.6390 43.5613 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.7662 35.6245 43.3878 46.0367 48.8927 51.1696 56.6640 57.9531 60.0555 66.5685 70.2604 75.2554 81.7002 84.5655 87.6987 108.6550 137.4809 148.5058 154.4937 167.4006 175.8604 178.5397 181.3629 187.3809 188.5094 194.1494 197.4325 201.5479 208.5605 210.5840 216.4235 226.9973 237.2059 241.2567 245.4708 251.1413 259.7477 262.9164 266.0891 268.7874 271.4030 277.4623 282.6317 291.7201 297.0961 347.5807 379.5561 433.5073 440.4782 445.2423 447.9891 449.7913 459.4772 527.7408 535.9115 540.9305 556.5615 566.3419 571.3909 574.4896 589.5284 604.2677 611.3079 632.5132 648.7954 657.6634 660.6202 671.7102 676.7498 690.8019 694.7836 706.3539 726.3265 746.5199 757.8924 782.5396 793.0492 802.9393 828.5945 851.2662 868.6629 883.5137 887.3749 901.0860 1586.8464 1599.2144 1602.9476 1607.5287 1609.8356 1610.8748 1624.0701 1633.4563 1641.3335 1647.6166 1648.3471 1651.5325 1656.8875 1660.7657 1673.2041 3262.0674 3291.2241 3294.9343 3304.4971 3329.2176 3345.0941 3392.2857 3393.4233 3436.7778 3449.0153 3482.4458 3490.7941 3501.4719 3506.9277 3508.5613 3516.7415 3529.1404 3536.4105 3549.1913 3551.8697 3557.5713 3568.3807 3596.4267 3812.4910 3828.0174 3830.3123 3831.2174 3831.3950 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF53/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 15-agua/ CONF53 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1459.5471866655 45 45 45 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) -0.0497377598 PCM SMD-Coulomb. 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0.3135817 0.2643782 0.1974752 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= 510 RedAO= T EigKep= 1.09D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22760427058 -1147.22760427 1 1.143315774862e+03 -5.630284025031e+03 1.880228641543e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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. PT242S Thu Jul 18 20:59:52 2024 -19.12940 -19.12849 -19.12804 -19.12778 -19.12697 -19.12614 -19.12162 -19.12037 -19.11995 -19.11647 -19.11455 -19.11448 -19.11318 -19.11297 -19.11248 -1.03019 -1.02303 -1.02250 -1.01889 -1.01583 -1.01532 -1.01344 -1.01211 -1.00532 -1.00178 -0.99737 -0.99489 -0.99301 -0.99151 -0.98902 -0.55031 -0.54389 -0.54277 -0.53849 -0.53742 -0.53571 -0.53059 -0.52984 -0.52811 -0.52362 -0.52156 -0.52115 -0.52020 -0.51940 -0.51851 -0.44072 -0.43828 -0.43674 -0.42514 -0.42050 -0.41454 -0.40604 -0.40193 -0.39534 -0.39211 -0.38952 -0.38377 -0.37578 -0.37499 -0.36143 -0.33020 -0.32834 -0.32816 -0.32767 -0.32621 -0.32448 -0.32347 -0.32271 -0.32006 -0.31842 -0.31753 -0.31650 -0.31600 -0.31441 -0.31394 -0.00183 0.02729 0.03127 0.04005 0.05654 0.05997 0.06169 0.07998 0.08380 0.09640 0.10261 0.10575 0.10766 0.11172 0.11688 0.12083 0.12405 0.13332 0.13522 0.13928 0.14721 0.15205 0.15399 0.15505 0.16421 0.16589 0.16776 0.17528 0.17956 0.18555 0.18765 0.19073 0.19543 0.19875 0.20233 0.20355 0.21082 0.21508 0.21714 0.21916 0.22339 0.22684 0.23639 0.23816 0.24279 0.24492 0.24823 0.25334 0.25564 0.25972 0.26192 0.26560 0.26588 0.26892 0.27194 0.27442 0.27826 0.28008 0.28368 0.28627 0.28940 0.29096 0.29568 0.29868 0.30268 0.30377 0.30683 0.30792 0.31287 0.32385 0.32852 0.34200 0.35588 0.36140 0.37163 0.37460 0.39033 0.39882 0.43676 0.45302 0.45893 0.47233 0.47407 0.47773 0.48693 0.49815 0.50403 0.51052 0.52444 0.52851 0.53386 0.53619 0.54282 0.55181 0.55639 0.56764 0.56912 0.57498 0.58126 0.58936 0.59313 0.59550 0.60611 0.61837 0.62346 0.62735 0.63038 0.63314 0.64773 0.65345 0.66014 0.66466 0.66854 0.67403 0.68242 0.68496 0.69098 0.71179 0.72839 0.74421 0.92468 0.94606 0.94989 0.95993 0.96373 0.97800 0.98094 0.99574 1.00124 1.00676 1.01152 1.01580 1.01832 1.03282 1.03721 1.03824 1.04203 1.04620 1.05168 1.05909 1.06031 1.06468 1.07135 1.07629 1.07781 1.08462 1.08558 1.09249 1.09620 1.10113 1.10799 1.10979 1.11731 1.12406 1.13075 1.13612 1.14329 1.15110 1.15548 1.16321 1.16748 1.17655 1.19908 1.22003 1.23172 1.24229 1.25542 1.25952 1.27856 1.28134 1.28778 1.29199 1.29784 1.30748 1.30857 1.31616 1.32106 1.33162 1.33867 1.34405 1.35586 1.36011 1.36715 1.37607 1.37926 1.38376 1.38800 1.39884 1.41199 1.41560 1.43509 1.43647 1.44299 1.44767 1.45901 1.46406 1.47169 1.47475 1.48271 1.48852 1.49964 1.51404 1.51794 1.53023 1.53468 1.54133 1.54935 1.56585 1.57921 1.58052 1.58795 1.60249 1.60539 1.61535 1.63807 1.64057 1.64604 1.66232 1.67507 1.67857 1.69461 1.70243 1.71238 1.71937 1.72578 1.73806 1.74788 1.75122 1.76265 1.76858 1.78395 1.80044 1.80843 1.81591 1.81828 1.83225 1.84261 1.86227 1.87788 1.91888 2.03461 2.03998 2.04349 2.04784 2.05298 2.05937 2.09406 2.20875 2.21286 2.23480 2.26625 2.26771 2.27294 2.29097 2.29514 2.30797 2.31545 2.33093 2.33998 2.34864 2.36090 2.37548 2.40100 2.41461 2.42181 2.43455 2.44658 2.45305 2.48685 2.49225 2.54195 2.55738 2.56026 2.56701 2.57285 2.57444 2.66196 2.66420 2.68688 2.69413 2.70674 2.71599 2.72170 2.72919 2.73893 2.74187 2.75397 2.75613 2.76628 2.77036 2.78196 2.79217 2.81146 2.82126 2.83987 2.84881 2.86390 2.88720 2.90982 2.93279 3.06885 3.07342 3.07424 3.08381 3.09053 3.09732 3.10226 3.10349 3.10567 3.11225 3.11386 3.11882 3.12661 3.12938 3.13464 3.13728 3.14110 3.14716 3.15400 3.15833 3.16388 3.16676 3.17385 3.18052 3.19289 3.19760 3.20284 3.20397 3.20921 3.22010 3.28842 3.30563 3.30805 3.31242 3.31536 3.32230 3.33526 3.34109 3.34557 3.34947 3.35683 3.36181 3.37998 3.38890 3.40067 3.69327 3.69613 3.70197 3.70614 3.71150 3.71559 3.72173 3.73339 3.74427 3.74824 3.75835 3.76278 3.77289 3.78280 3.83513 3.89960 3.91001 3.91858 3.92938 3.93330 3.93498 3.94276 3.94776 3.95240 3.96268 3.96433 3.96504 3.97190 3.98995 4.02817 4.99895 5.01566 5.02256 5.02644 5.03330 5.03940 5.04482 5.04750 5.05869 5.06323 5.07007 5.07809 5.09172 5.15645 5.23036 5.37085 5.38262 5.40828 5.40997 5.42213 5.44045 5.44966 5.45411 5.46264 5.47104 5.48422 5.50523 5.52210 5.53973 5.57088 5.64858 5.66253 5.66864 5.67545 5.67787 5.68623 5.69055 5.69650 5.70376 5.71795 5.72151 5.74895 5.75235 5.78020 5.80898 49.88479 49.89246 49.90382 49.91078 49.91428 49.91960 49.92353 49.93195 49.94058 49.94513 49.95105 49.95895 49.96331 49.98063 49.99509 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 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 -0.676341 0.396964 0.404333 -0.747351 0.341669 -0.757876 0.382090 0.400911 0.375473 -0.775548 0.386653 -0.768919 0.346482 -0.845707 0.391894 0.451642 -0.716903 0.353263 0.361774 -0.768617 0.404628 0.353555 -0.761440 0.320903 0.423494 -0.742579 0.388426 0.362682 -0.793702 0.411912 0.406984 -0.755429 0.348754 0.403588 -0.835977 0.426094 0.425529 -0.755334 0.395707 0.352677 -0.718865 0.357458 0.302169 0.366294 0.376584 0.00000 -0.6062 -3.2353 -0.4950 3.3286 -114.8777 -112.9451 -92.9189 -15.1760 6.9620 10.6311 -7.9638 -6.0312 13.9949 -15.1760 6.9620 10.6311 82.4364 -60.2087 25.1063 -12.7804 -53.5310 -19.2784 -73.7070 4.9474 -3.0435 62.5409 -3453.4348 -2680.6861 -1038.1792 -321.8616 63.6329 -285.3679 208.3863 78.0966 114.7290 -1083.8995 -704.8488 -607.4850 -80.6545 31.3156 93.0067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF53water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2276043 RMSD=2.326e-09 Dipole=1.0980101,-0.7136943,-0.00579 Quadrupole=6.0142862,-15.1307014,9.1164151,5.9580781,-5.8301598,7.3948646 PG=C01 [X(H30O15)] 0 -1.1722685422 2.9975861647 -1.9545215914 0 0.2739351444 3.5026067967 0.8472981718 0 2.2290328953 2.3018365491 1.491263198 0 3.4631365868 -0.5003496407 0.0067038524 0 4.3892716471 -0.584892886 -0.2517101883 0 2.1499733195 1.4745421225 -1.4287652035 0 2.1122981284 2.1251281331 -0.6996313798 0 3.0773376533 0.1877488514 -0.5857260437 0 1.291793299 0.9992820827 -1.3791290218 0 -0.6820437152 3.69106762 0.7380054233 0 -0.8549709204 3.5312480822 -0.2133222072 0 2.0201765992 3.0681456286 0.9017651612 0 2.667201634 3.7530412627 1.1106972011 0 -2.7084792471 0.857402986 -0.9376970479 0 -2.6368099505 1.0753920551 0.0143887754 0 -3.1473869016 -0.0230619594 -0.9773682941 0 -1.8431576265 -3.4856500361 -0.5517048062 0 -1.1731404762 -3.2522437256 -1.2246933865 0 -1.3695998155 -3.3552867241 0.2945115753 0 -2.0888030244 1.5746027112 1.6915729227 0 -1.589029628 2.3910300017 1.4362147475 0 -2.6969214916 1.8341206064 2.3941429739 0 -3.8464565761 -1.6447199984 -0.9183015181 0 -4.2771510855 -1.8928531553 -1.7453469948 0 -3.1284191417 -2.3096196846 -0.789345222 0 2.0065067669 -2.9083489772 0.0157544726 0 2.5073724926 -2.0665877713 0.0340611018 0 1.4986340445 -2.8708286984 -0.8187749835 0 -0.0810889492 -0.0943805343 -1.0624095952 0 -0.9974429573 0.2492423758 -1.1370247887 0 0.0392705251 -0.2084756575 -0.0916729714 0 -0.1761490831 -2.9675845115 1.6632892855 0 -0.0521669328 -3.5633293457 2.4122674446 0 0.668957517 -2.9890219593 1.1499495851 0 -0.0045888073 -0.2284295027 1.7024990286 0 -0.2137649062 -1.1721786981 1.8595394934 0 -0.8185744158 0.298442335 1.8433485293 0 0.2555946085 -2.5474287051 -2.1488028677 0 0.1193300432 -1.610256001 -1.8651647189 0 0.421658107 -2.5276881211 -3.0988460361 0 2.4772822668 0.7721032447 2.3064810595 0 2.9761208489 0.3097114786 1.6037079352 0 -0.3191148532 2.5823138032 -2.1385116414 0 1.5697662252 0.4096232458 2.2069815094 0 -1.7656405637 2.2494627908 -1.7511137207 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1723,2.9976,-1.9545;.2739,3.5026,.8473;2.229,2.3018,1.4913;3.4631,-.5003,.0067;4.3893,-.5849,-.2517;2.15,1.4745,-1.4288;2.1123,2.1251,-.6996;3.0773,.1877,-.5857;1.2918,.9993,-1.3791;-.682,3.6911,.738;-.855,3.5312,-.2133;2.0202,3.0681,.9018;2.6672,3.753,1.1107;-2.7085,.8574,-.9377;-2.6368,1.0754,.0144;-3.1474,-.0231,-.9774;-1.8432,-3.4857,-.5517;-1.1731,-3.2522,-1.2247;-1.3696,-3.3553,.2945;-2.0888,1.5746,1.6916;-1.589,2.391,1.4362;-2.6969,1.8341,2.3941;-3.8465,-1.6447,-.9183;-4.2772,-1.8929,-1.7453;-3.1284,-2.3096,-.7893;2.0065,-2.9083,.0158;2.5074,-2.0666,.0341;1.4986,-2.8708,-.8188;-.0811,-.0944,-1.0624;-.9974,.2492,-1.137;.0393,-.2085,-.0917;-.1761,-2.9676,1.6633;-.0522,-3.5633,2.4123;.669,-2.989,1.15;-.0046,-.2284,1.7025;-.2138,-1.1722,1.8595;-.8186,.2984,1.8433;.2556,-2.5474,-2.1488;.1193,-1.6103,-1.8652;.4217,-2.5277,-3.0988;2.4773,.7721,2.3065;2.9761,.3097,1.6037;-.3191,2.5823,-2.1385;1.5698,.4096,2.207;-1.7656,2.2495,-1.7511; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF53/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 15-agua/ CONF53 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1459.5471866655 45 45 45 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) -0.0497377598 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.193234 0.000000 4.891457 2.383054 0.000000 6.129351 5.186643 3.402819 0.000000 6.831138 5.903513 4.004722 0.965221 0.000000 3.692340 3.579529 3.035990 2.772213 3.262083 0.000000 3.622749 2.769480 2.201107 3.035920 3.567836 0.977915 0.000000 5.275219 4.571751 3.082673 0.986556 1.558754 1.796262 2.167421 0.000000 3.224267 3.501378 3.288498 2.980631 3.657192 0.982247 1.549992 2.115713 0.000000 2.823285 0.980489 3.312360 5.940143 6.706833 4.198595 3.511027 5.306454 3.952721 0.000000 1.848580 1.549247 3.732043 5.911704 6.666796 3.838884 3.319391 5.175009 3.518317 0.980036 0.000000 4.284280 1.800301 0.989120 3.951889 4.504199 2.826268 1.860709 3.409825 3.164367 2.777921 3.118390 0.000000 4.970695 2.420707 1.562952 4.465831 4.862032 3.450790 2.497060 3.969556 3.959062 3.370487 3.769339 0.965078 0.000000 2.823873 4.367849 5.689048 6.389384 7.275223 4.922049 4.990360 5.835066 4.027055 3.865757 3.333116 5.534545 6.440387 0.000000 3.117101 3.880405 5.230846 6.300188 7.224485 5.015507 4.915872 5.813736 4.169126 3.344621 3.042701 5.142570 6.041874 0.979348 0.000000 3.739015 5.240724 6.356507 6.700390 7.592329 5.523459 5.688246 6.240595 4.573065 4.776524 4.297913 6.307965 7.240747 0.984598 1.565526 0.000000 6.667109 7.434718 7.365559 6.113967 6.880957 6.427895 6.866465 6.140545 5.534181 7.383550 7.094214 7.745332 8.689394 4.445209 4.664059 3.724476 0.000000 6.292299 7.212155 7.056841 5.530310 6.245149 5.781629 6.323442 5.505306 4.916830 7.232077 6.865848 7.393674 8.323238 4.396456 4.733507 3.792945 0.977914 0.000000 6.742113 7.073718 6.810684 5.620395 6.413894 6.219672 6.568629 5.753536 5.370880 7.093696 6.924384 7.288335 8.215245 4.588866 4.616839 3.985214 0.978434 1.535317 0.000000 4.019816 3.164258 4.383229 6.161838 7.099664 5.264385 4.865202 5.813645 4.603112 2.714348 2.996569 4.442767 5.263325 2.794894 1.833704 3.285784 5.540649 5.713273 5.174248 0.000000 3.469682 2.247902 3.819501 5.993994 6.888054 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6.692804 5.419657 2.814305 3.338795 4.617029 5.085161 3.330808 4.210237 7.162559 7.050457 6.041828 6.783033 6.109096 6.118054 5.989474 3.933853 3.430325 3.416951 6.298951 6.559650 7.090133 6.060231 6.604322 5.232029 0.000000 6.568111 6.055206 4.613463 1.835030 2.412184 3.848012 4.273742 2.406456 3.588077 6.619555 6.534701 5.230273 5.920538 6.057982 6.027855 6.097154 4.613456 4.066500 4.093836 6.093475 6.214250 6.918829 6.438642 7.016141 5.700808 0.979675 0.000000 6.546903 6.700475 5.711937 3.187453 3.728653 4.436054 5.034914 3.449857 3.915934 7.087835 6.847818 6.205133 6.997433 5.622602 5.776566 5.451645 3.408358 2.729217 3.114622 6.239664 6.504291 7.075456 5.484819 5.930823 4.661056 0.977641 1.546508 0.000000 3.398058 4.087951 4.195207 3.724158 4.569678 2.751976 3.141460 3.206631 1.783596 4.234650 3.803291 4.274912 5.203667 2.797253 3.009912 3.068306 3.855699 3.345297 3.759655 3.794844 3.833311 4.744413 4.074594 4.616042 3.777310 3.665912 3.433946 3.203677 0.000000 2.872674 4.017253 4.640171 4.665487 5.522342 3.390089 3.657971 4.112365 2.421111 3.932096 3.412490 4.605313 5.546033 1.826810 2.166980 2.172993 3.873920 3.506987 3.896207 3.308869 3.399822 4.227199 3.428092 3.964229 3.348091 4.508103 4.360991 4.008307 0.981503 0.000000 3.900880 3.835214 3.688145 3.437692 4.369189 3.012546 3.180057 3.103375 2.164494 4.051555 3.847077 3.955649 4.903604 3.066265 2.970012 3.312645 3.807235 3.466728 3.469362 3.299702 3.426840 4.223533 4.224333 4.919681 3.864688 3.342286 3.091912 3.121945 0.984801 1.541766 0.000000 7.047274 6.536956 5.794937 4.698502 5.494316 5.891022 6.062681 5.059582 5.210297 6.741641 6.798330 6.467906 7.318252 5.273363 5.011924 4.946872 2.820196 3.068463 1.856930 4.928540 5.546399 5.472185 4.678220 5.439859 3.894128 2.735300 3.266109 2.995814 3.961537 4.343300 3.277038 0.000000 7.960470 7.244510 6.360212 5.246517 5.974465 6.706944 6.835742 5.731697 6.082626 7.471691 7.607315 7.110041 7.913174 6.149889 5.826486 5.796853 3.463930 3.818487 2.502759 5.573655 6.226477 6.010617 5.400962 6.158469 4.613615 3.226517 3.800966 3.650230 4.909972 5.294027 4.187257 0.965014 0.000000 6.990517 6.510675 5.526619 3.912536 4.645990 5.363449 5.626608 4.347958 4.763479 6.827774 6.833359 6.211012 7.032065 5.528140 5.360696 5.280803 3.074571 3.016876 2.240902 5.359596 5.841696 6.011644 5.145267 5.835094 4.317699 1.755547 2.340056 2.139675 3.719684 4.300407 3.109593 0.989031 1.563105 0.000000 5.014424 3.837913 3.381706 3.869726 4.822034 4.164981 3.973748 3.861017 3.561504 4.092878 4.304497 3.950729 4.831232 3.932009 3.387957 4.135341 4.367065 4.367771 3.690924 2.755902 3.072935 3.461378 4.861525 5.736962 4.505436 3.751211 3.531637 3.949528 2.769213 3.045788 1.794819 2.744802 3.409925 2.894796 0.000000 5.731730 4.807921 4.262824 4.171805 5.098061 4.837906 4.778301 4.319732 4.179823 5.012812 5.179780 4.887553 5.754870 4.262316 3.785142 4.239652 3.717683 3.841818 2.924248 3.329983 3.842787 3.935696 4.597406 5.479570 4.099460 3.368002 3.396605 3.604316 3.117216 3.407930 2.190886 1.806491 2.459517 2.140943 0.979326 0.000000 4.672718 3.528791 3.664077 4.726984 5.682536 4.571894 4.288769 4.592471 3.915251 3.570760 3.831743 4.076315 4.962022 3.408576 2.693460 3.671944 4.594062 4.705950 4.006527 1.806959 2.266778 2.487945 4.535489 5.444471 4.366743 4.648085 4.464170 4.743483 3.023512 2.986141 2.176505 3.333476 3.977981 3.674367 0.979798 1.590215 0.000000 5.729200 6.751288 6.376513 4.373222 4.953564 4.503707 5.232612 4.229260 3.774290 6.937699 6.475319 6.629811 7.492404 4.673905 5.115685 4.396017 2.799240 1.841746 3.043629 6.102117 6.375215 6.968047 4.376739 4.597503 3.654617 2.807359 3.172792 1.848975 2.703896 3.227254 3.122384 3.859402 4.682962 3.353750 4.503108 4.263616 5.018973 0.000000 4.786274 5.789881 5.569643 3.989590 4.678355 3.718862 4.391296 3.690473 2.901825 5.960095 5.487523 5.758173 6.641714 3.866011 4.282725 3.738824 3.015566 2.185591 3.150595 5.260186 5.461491 6.159278 4.077401 4.407183 3.492044 2.963838 3.085133 2.141601 1.726981 2.288035 2.262006 3.792049 4.705351 3.360655 3.827927 3.765141 4.275028 0.988591 0.000000 5.863338 7.208213 6.903623 4.796367 5.255720 4.668414 5.501199 4.554339 4.019214 7.390028 6.831306 7.062118 7.887349 5.091873 5.659386 4.848907 3.540482 2.565309 3.925354 6.788175 6.985945 7.676187 4.873521 4.930901 4.240801 3.515307 3.791823 2.544867 3.212602 3.684282 3.816812 4.819628 5.627560 4.280917 5.340523 5.179455 5.826704 0.964650 1.566861 0.000000 6.035573 3.799948 1.751083 2.807137 3.470084 3.814789 3.316716 3.011046 3.878236 4.578407 5.006616 2.730198 3.217446 6.117523 5.612451 6.561468 6.705512 6.479981 5.990148 4.676671 4.462419 5.282798 7.498662 8.315147 7.106690 4.360595 3.636339 4.898564 4.318041 4.919841 3.557609 4.630298 5.020486 4.330550 2.743273 3.349884 3.361773 5.983706 5.351467 6.658211 0.000000 6.090550 4.250711 2.130574 1.855749 2.497977 3.351901 3.057335 2.195163 3.494250 5.056202 5.325144 3.002584 3.492136 6.250871 5.883638 6.653573 6.502001 6.156602 5.833652 5.221219 5.020014 5.927227 7.531792 8.287184 7.060666 3.717211 2.886228 4.262303 4.076519 4.827472 3.430441 4.547639 4.982443 4.050993 3.030509 3.526588 3.802271 5.444800 4.886779 6.057238 0.978027 0.000000 0.966527 3.180206 4.443759 5.330121 5.979977 2.797730 2.862021 4.436324 2.382788 3.104095 2.212232 3.866730 4.565747 3.182190 3.503927 4.016884 6.454521 5.967117 6.502170 4.337837 3.798413 5.172883 5.639048 5.987299 5.800298 6.340091 5.858446 5.897684 2.894710 2.627989 3.479439 6.728707 7.651783 6.544467 4.769965 5.485593 4.617439 5.161846 4.224286 5.251962 5.554697 5.479736 0.000000 5.615551 3.618627 2.127759 3.042059 3.870896 3.832668 3.418435 3.181386 3.644881 4.242218 4.634842 2.995697 3.685736 5.328498 4.790198 5.707787 5.867841 5.719196 5.145091 3.874010 3.807630 4.502094 6.582035 7.423526 6.200419 4.000145 3.425246 4.463365 3.697061 4.218846 2.829890 3.840489 4.296180 3.671452 1.772063 2.409107 2.418421 5.426238 4.771378 6.172338 0.982282 1.533543 5.212654 0.000000 0.976296 3.532985 5.145208 6.163725 6.940081 4.004553 4.019886 5.391032 3.324038 3.073780 2.199340 4.694723 5.486420 1.867732 2.292243 2.769887 5.859702 5.558502 5.979519 3.523061 3.195355 4.268834 4.493109 4.844223 4.854626 6.629777 6.330386 6.143462 2.967428 2.228927 3.471730 6.434455 7.352434 6.464144 4.600945 5.210832 4.198044 5.220509 4.296923 5.424189 6.053847 6.123868 1.534048 5.493311 0.000000 H30O15 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9781,2.5944,-1.8786;3.4389,1.0087,.4769;3.1845,-1.3437,.7599;.8519,-3.3207,-.7333;1.0815,-4.142,-1.1855;1.9253,-1.0958,-1.9915;2.623,-.9276,-1.3273;1.2379,-2.5939,-1.2774;1.1768,-.5242,-1.7123;3.2331,1.9628,.5703;2.8675,2.22,-.3019;3.7089,-.745,.1726;4.6111,-1.0876,.1751;-.3867,2.9371,-.3738;-.0061,2.7942,.5171;-1.3615,2.9845,-.2429;-3.9592,.3456,.1563;-3.6036,-.0453,-.6665;-3.5244,-.1753,.8613;.9283,2.2097,1.9826;1.8196,2.1334,1.5567;1.0504,2.7381,2.7806;-3.094,2.9504,.102;-3.617,3.3821,-.5845;-3.4092,2.0151,.1195;-1.8912,-2.9814,-.2036;-.9319,-3.0963,-.3661;-2.1839,-2.3642,-.903;-.286,.2147,-1.0084;-.3297,1.1895,-.9027;-.1868,-.1088,-.0835;-2.4989,-1.3309,1.8913;-2.8737,-1.8126,2.6388;-2.2838,-2.0096,1.2047;.0703,-.3905,1.6703;-.8436,-.6094,1.9458;.2673,.5284,1.9475;-2.5732,-.8848,-1.9415;-1.7236,-.435,-1.7109;-2.6472,-.8603,-2.903;2.0154,-2.3243,1.619;1.6672,-2.8359,.8617;1.8906,1.6927,-2.2154;1.327,-1.637,1.7553;1.1055,2.7914,-1.4876; 0.3135817 0.2643782 0.1974752 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= 510 RedAO= T EigKep= 1.09D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22760427058 -1147.22760427 1 1.143315774862e+03 -5.630284025031e+03 1.880228641543e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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. PT16859.700S Thu Jul 18 21:18:44 2024 -19.12940 -19.12849 -19.12804 -19.12778 -19.12697 -19.12614 -19.12162 -19.12037 -19.11995 -19.11647 -19.11455 -19.11448 -19.11318 -19.11297 -19.11248 -1.03019 -1.02303 -1.02250 -1.01889 -1.01583 -1.01532 -1.01344 -1.01211 -1.00532 -1.00178 -0.99737 -0.99489 -0.99301 -0.99151 -0.98902 -0.55031 -0.54389 -0.54277 -0.53849 -0.53742 -0.53571 -0.53059 -0.52984 -0.52811 -0.52362 -0.52156 -0.52115 -0.52020 -0.51940 -0.51851 -0.44072 -0.43828 -0.43674 -0.42514 -0.42050 -0.41454 -0.40604 -0.40193 -0.39534 -0.39211 -0.38952 -0.38377 -0.37578 -0.37499 -0.36143 -0.33020 -0.32834 -0.32816 -0.32767 -0.32621 -0.32448 -0.32347 -0.32271 -0.32006 -0.31842 -0.31753 -0.31650 -0.31600 -0.31441 -0.31394 -0.00183 0.02729 0.03127 0.04005 0.05654 0.05997 0.06169 0.07998 0.08380 0.09640 0.10261 0.10575 0.10766 0.11172 0.11688 0.12083 0.12405 0.13332 0.13522 0.13928 0.14721 0.15205 0.15399 0.15505 0.16421 0.16589 0.16776 0.17528 0.17956 0.18555 0.18765 0.19073 0.19543 0.19875 0.20233 0.20355 0.21082 0.21508 0.21714 0.21916 0.22339 0.22684 0.23639 0.23816 0.24279 0.24492 0.24823 0.25334 0.25564 0.25972 0.26192 0.26560 0.26588 0.26892 0.27194 0.27442 0.27826 0.28008 0.28368 0.28627 0.28940 0.29096 0.29568 0.29868 0.30268 0.30377 0.30683 0.30792 0.31287 0.32385 0.32852 0.34200 0.35588 0.36140 0.37163 0.37460 0.39033 0.39882 0.43676 0.45302 0.45893 0.47233 0.47407 0.47773 0.48693 0.49815 0.50403 0.51052 0.52444 0.52851 0.53386 0.53619 0.54282 0.55181 0.55639 0.56764 0.56912 0.57498 0.58126 0.58936 0.59313 0.59550 0.60611 0.61837 0.62346 0.62735 0.63038 0.63314 0.64773 0.65345 0.66014 0.66466 0.66854 0.67403 0.68242 0.68496 0.69098 0.71179 0.72839 0.74421 0.92468 0.94606 0.94989 0.95993 0.96373 0.97800 0.98094 0.99574 1.00124 1.00676 1.01152 1.01580 1.01832 1.03282 1.03721 1.03824 1.04203 1.04620 1.05168 1.05909 1.06031 1.06468 1.07135 1.07629 1.07781 1.08462 1.08558 1.09249 1.09620 1.10113 1.10799 1.10979 1.11731 1.12406 1.13075 1.13612 1.14329 1.15110 1.15548 1.16321 1.16748 1.17655 1.19908 1.22003 1.23172 1.24229 1.25542 1.25952 1.27856 1.28134 1.28778 1.29199 1.29784 1.30748 1.30857 1.31616 1.32106 1.33162 1.33867 1.34405 1.35586 1.36011 1.36715 1.37607 1.37926 1.38376 1.38800 1.39884 1.41199 1.41560 1.43509 1.43647 1.44299 1.44767 1.45901 1.46406 1.47169 1.47475 1.48271 1.48852 1.49964 1.51404 1.51794 1.53023 1.53468 1.54133 1.54935 1.56585 1.57921 1.58052 1.58795 1.60249 1.60539 1.61535 1.63807 1.64057 1.64604 1.66232 1.67507 1.67857 1.69461 1.70243 1.71238 1.71937 1.72578 1.73806 1.74788 1.75122 1.76265 1.76858 1.78395 1.80044 1.80843 1.81591 1.81828 1.83225 1.84261 1.86227 1.87788 1.91888 2.03461 2.03998 2.04349 2.04784 2.05298 2.05937 2.09406 2.20875 2.21286 2.23480 2.26625 2.26771 2.27294 2.29097 2.29514 2.30797 2.31545 2.33093 2.33998 2.34864 2.36090 2.37548 2.40100 2.41461 2.42181 2.43455 2.44658 2.45305 2.48685 2.49225 2.54195 2.55738 2.56026 2.56701 2.57285 2.57444 2.66196 2.66420 2.68688 2.69413 2.70674 2.71599 2.72170 2.72919 2.73893 2.74187 2.75397 2.75613 2.76628 2.77036 2.78196 2.79217 2.81146 2.82126 2.83987 2.84881 2.86390 2.88720 2.90982 2.93279 3.06885 3.07342 3.07424 3.08381 3.09053 3.09732 3.10226 3.10349 3.10567 3.11225 3.11386 3.11882 3.12661 3.12938 3.13464 3.13728 3.14110 3.14716 3.15400 3.15833 3.16388 3.16676 3.17385 3.18052 3.19289 3.19760 3.20284 3.20397 3.20921 3.22010 3.28842 3.30563 3.30805 3.31242 3.31536 3.32230 3.33526 3.34109 3.34557 3.34947 3.35683 3.36181 3.37998 3.38890 3.40067 3.69327 3.69613 3.70197 3.70614 3.71150 3.71559 3.72173 3.73339 3.74427 3.74824 3.75835 3.76278 3.77289 3.78280 3.83513 3.89960 3.91001 3.91858 3.92938 3.93330 3.93498 3.94276 3.94776 3.95240 3.96268 3.96433 3.96504 3.97190 3.98995 4.02817 4.99895 5.01566 5.02256 5.02644 5.03330 5.03940 5.04482 5.04750 5.05869 5.06323 5.07007 5.07809 5.09172 5.15645 5.23036 5.37085 5.38262 5.40828 5.40997 5.42213 5.44045 5.44966 5.45411 5.46264 5.47104 5.48422 5.50523 5.52210 5.53973 5.57088 5.64858 5.66253 5.66864 5.67545 5.67787 5.68623 5.69055 5.69650 5.70376 5.71795 5.72151 5.74895 5.75235 5.78020 5.80898 49.88479 49.89246 49.90382 49.91078 49.91428 49.91960 49.92353 49.93195 49.94058 49.94513 49.95105 49.95895 49.96331 49.98063 49.99509 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 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 -0.676341 0.396964 0.404333 -0.747351 0.341669 -0.757876 0.382090 0.400911 0.375473 -0.775548 0.386653 -0.768919 0.346482 -0.845707 0.391894 0.451642 -0.716903 0.353263 0.361774 -0.768617 0.404628 0.353555 -0.761440 0.320903 0.423494 -0.742579 0.388426 0.362682 -0.793702 0.411912 0.406984 -0.755429 0.348754 0.403588 -0.835977 0.426094 0.425529 -0.755334 0.395707 0.352677 -0.718865 0.357458 0.302169 0.366294 0.376584 -0.00000 -0.6062 -3.2353 -0.4950 3.3286 -114.8777 -112.9451 -92.9189 -15.1760 6.9620 10.6311 -7.9638 -6.0312 13.9949 -15.1760 6.9620 10.6311 82.4364 -60.2087 25.1063 -12.7804 -53.5310 -19.2784 -73.7070 4.9474 -3.0435 62.5409 -3453.4348 -2680.6861 -1038.1792 -321.8616 63.6329 -285.3679 208.3863 78.0966 114.7290 -1083.8995 -704.8488 -607.4850 -80.6545 31.3156 93.0067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF53 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2276043 RMSD=2.326e-09 Dipole=1.0980101,-0.7136943,-0.00579 Quadrupole=6.0142862,-15.1307014,9.1164151,5.9580781,-5.8301598,7.3948646 PG=C01 [X(H30O15)] 0 -1.1722685422 2.9975861647 -1.9545215914 0 0.2739351444 3.5026067967 0.8472981718 0 2.2290328953 2.3018365491 1.491263198 0 3.4631365868 -0.5003496407 0.0067038524 0 4.3892716471 -0.584892886 -0.2517101883 0 2.1499733195 1.4745421225 -1.4287652035 0 2.1122981284 2.1251281331 -0.6996313798 0 3.0773376533 0.1877488514 -0.5857260437 0 1.291793299 0.9992820827 -1.3791290218 0 -0.6820437152 3.69106762 0.7380054233 0 -0.8549709204 3.5312480822 -0.2133222072 0 2.0201765992 3.0681456286 0.9017651612 0 2.667201634 3.7530412627 1.1106972011 0 -2.7084792471 0.857402986 -0.9376970479 0 -2.6368099505 1.0753920551 0.0143887754 0 -3.1473869016 -0.0230619594 -0.9773682941 0 -1.8431576265 -3.4856500361 -0.5517048062 0 -1.1731404762 -3.2522437256 -1.2246933865 0 -1.3695998155 -3.3552867241 0.2945115753 0 -2.0888030244 1.5746027112 1.6915729227 0 -1.589029628 2.3910300017 1.4362147475 0 -2.6969214916 1.8341206064 2.3941429739 0 -3.8464565761 -1.6447199984 -0.9183015181 0 -4.2771510855 -1.8928531553 -1.7453469948 0 -3.1284191417 -2.3096196846 -0.789345222 0 2.0065067669 -2.9083489772 0.0157544726 0 2.5073724926 -2.0665877713 0.0340611018 0 1.4986340445 -2.8708286984 -0.8187749835 0 -0.0810889492 -0.0943805343 -1.0624095952 0 -0.9974429573 0.2492423758 -1.1370247887 0 0.0392705251 -0.2084756575 -0.0916729714 0 -0.1761490831 -2.9675845115 1.6632892855 0 -0.0521669328 -3.5633293457 2.4122674446 0 0.668957517 -2.9890219593 1.1499495851 0 -0.0045888073 -0.2284295027 1.7024990286 0 -0.2137649062 -1.1721786981 1.8595394934 0 -0.8185744158 0.298442335 1.8433485293 0 0.2555946085 -2.5474287051 -2.1488028677 0 0.1193300432 -1.610256001 -1.8651647189 0 0.421658107 -2.5276881211 -3.0988460361 0 2.4772822668 0.7721032447 2.3064810595 0 2.9761208489 0.3097114786 1.6037079352 0 -0.3191148532 2.5823138032 -2.1385116414 0 1.5697662252 0.4096232458 2.2069815094 0 -1.7656405637 2.2494627908 -1.7511137207 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1723,2.9976,-1.9545;.2739,3.5026,.8473;2.229,2.3018,1.4913;3.4631,-.5003,.0067;4.3893,-.5849,-.2517;2.15,1.4745,-1.4288;2.1123,2.1251,-.6996;3.0773,.1877,-.5857;1.2918,.9993,-1.3791;-.682,3.6911,.738;-.855,3.5312,-.2133;2.0202,3.0681,.9018;2.6672,3.753,1.1107;-2.7085,.8574,-.9377;-2.6368,1.0754,.0144;-3.1474,-.0231,-.9774;-1.8432,-3.4857,-.5517;-1.1731,-3.2522,-1.2247;-1.3696,-3.3553,.2945;-2.0888,1.5746,1.6916;-1.589,2.391,1.4362;-2.6969,1.8341,2.3941;-3.8465,-1.6447,-.9183;-4.2772,-1.8929,-1.7453;-3.1284,-2.3096,-.7893;2.0065,-2.9083,.0158;2.5074,-2.0666,.0341;1.4986,-2.8708,-.8188;-.0811,-.0944,-1.0624;-.9974,.2492,-1.137;.0393,-.2085,-.0917;-.1761,-2.9676,1.6633;-.0522,-3.5633,2.4123;.669,-2.989,1.15;-.0046,-.2284,1.7025;-.2138,-1.1722,1.8595;-.8186,.2984,1.8433;.2556,-2.5474,-2.1488;.1193,-1.6103,-1.8652;.4217,-2.5277,-3.0988;2.4773,.7721,2.3065;2.9761,.3097,1.6037;-.3191,2.5823,-2.1385;1.5698,.4096,2.207;-1.7656,2.2495,-1.7511; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF53/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 15-agua/ CONF53 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1459.5471866655 45 45 45 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) -0.0497377598 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.193234 0.000000 4.891457 2.383054 0.000000 6.129351 5.186643 3.402819 0.000000 6.831138 5.903513 4.004722 0.965221 0.000000 3.692340 3.579529 3.035990 2.772213 3.262083 0.000000 3.622749 2.769480 2.201107 3.035920 3.567836 0.977915 0.000000 5.275219 4.571751 3.082673 0.986556 1.558754 1.796262 2.167421 0.000000 3.224267 3.501378 3.288498 2.980631 3.657192 0.982247 1.549992 2.115713 0.000000 2.823285 0.980489 3.312360 5.940143 6.706833 4.198595 3.511027 5.306454 3.952721 0.000000 1.848580 1.549247 3.732043 5.911704 6.666796 3.838884 3.319391 5.175009 3.518317 0.980036 0.000000 4.284280 1.800301 0.989120 3.951889 4.504199 2.826268 1.860709 3.409825 3.164367 2.777921 3.118390 0.000000 4.970695 2.420707 1.562952 4.465831 4.862032 3.450790 2.497060 3.969556 3.959062 3.370487 3.769339 0.965078 0.000000 2.823873 4.367849 5.689048 6.389384 7.275223 4.922049 4.990360 5.835066 4.027055 3.865757 3.333116 5.534545 6.440387 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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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9781,2.5944,-1.8786;3.4389,1.0087,.4769;3.1845,-1.3437,.7599;.8519,-3.3207,-.7333;1.0815,-4.142,-1.1855;1.9253,-1.0958,-1.9915;2.623,-.9276,-1.3273;1.2379,-2.5939,-1.2774;1.1768,-.5242,-1.7123;3.2331,1.9628,.5703;2.8675,2.22,-.3019;3.7089,-.745,.1726;4.6111,-1.0876,.1751;-.3867,2.9371,-.3738;-.0061,2.7942,.5171;-1.3615,2.9845,-.2429;-3.9592,.3456,.1563;-3.6036,-.0453,-.6665;-3.5244,-.1753,.8613;.9283,2.2097,1.9826;1.8196,2.1334,1.5567;1.0504,2.7381,2.7806;-3.094,2.9504,.102;-3.617,3.3821,-.5845;-3.4092,2.0151,.1195;-1.8912,-2.9814,-.2036;-.9319,-3.0963,-.3661;-2.1839,-2.3642,-.903;-.286,.2147,-1.0084;-.3297,1.1895,-.9027;-.1868,-.1088,-.0835;-2.4989,-1.3309,1.8913;-2.8737,-1.8126,2.6388;-2.2838,-2.0096,1.2047;.0703,-.3905,1.6703;-.8436,-.6094,1.9458;.2673,.5284,1.9475;-2.5732,-.8848,-1.9415;-1.7236,-.435,-1.7109;-2.6472,-.8603,-2.903;2.0154,-2.3243,1.619;1.6672,-2.8359,.8617;1.8906,1.6927,-2.2154;1.327,-1.637,1.7553;1.1055,2.7914,-1.4876; 0.3135817 0.2643782 0.1974752 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= 855 RedAO= T EigKep= 6.45D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 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= 938 938 938 938 938 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23941169881 -1147.26727702372 -0.027865324909 -1147.26738833044 -0.000111306716 -1147.26740783919 -0.000019508753 -1147.26741822696 -0.000010387769 -1147.26741831462 -0.000000087660 -1147.26741833352 -0.000000018902 -1147.26741833399 -0.000000000467 -1147.26741833 8 1.143212544449e+03 -5.630645100115e+03 1.880653132976e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 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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6.01894 6.94538 6.95302 6.95678 6.96169 6.96830 6.97551 6.98196 6.98765 6.99811 7.00465 7.00952 7.01794 7.02149 7.02505 7.03069 7.03623 7.04543 7.05355 7.06140 7.06628 7.07547 7.07715 7.08415 7.10392 7.11283 7.14141 7.15465 7.15884 7.17161 7.20881 14.36022 14.36304 14.37044 14.37613 14.37989 14.38346 14.38578 14.39080 14.39188 14.39263 14.39644 14.40033 14.40215 14.40460 14.40688 14.40779 14.40983 14.41176 14.41298 14.41654 14.42555 14.42686 14.43371 14.43875 14.44276 14.44528 14.45084 14.45529 14.45856 14.46637 14.47225 14.47469 14.48046 14.48721 14.49054 14.50441 14.50685 14.51163 14.51672 14.52352 14.53283 14.54771 14.55305 14.56195 14.56422 14.65860 14.66598 14.66897 14.67465 14.67848 14.68256 14.69108 14.69304 14.69528 14.69872 14.70215 14.71560 14.72972 14.73372 14.75846 15.05190 15.05608 15.05835 15.06027 15.06369 15.06684 15.06861 15.07918 15.08434 15.08607 15.08754 15.09004 15.09097 15.09367 15.12255 50.01345 50.02065 50.02587 50.03313 50.04161 50.04212 50.05052 50.06012 50.06896 50.07792 50.09383 50.10435 50.11039 50.11581 50.14011 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 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 -0.685982 0.439221 0.467694 -0.737308 0.303852 -0.878174 0.399944 0.451074 0.468717 -0.874631 0.429731 -0.766924 0.304557 -0.906280 0.423490 0.485904 -0.793027 0.371731 0.400667 -0.775200 0.468483 0.314624 -0.821050 0.301621 0.500875 -0.819866 0.427185 0.384467 -0.912797 0.476355 0.481152 -0.781203 0.308983 0.475448 -0.862695 0.430344 0.430427 -0.768540 0.473160 0.313646 -0.843703 0.387775 0.301499 0.429482 0.375270 -0.00000 -0.5727 -3.0897 -0.3987 3.1675 -113.1024 -111.1189 -92.0233 -14.5526 6.5774 10.3300 -7.6875 -5.7040 13.3916 -14.5526 6.5774 10.3300 80.6528 -57.7658 24.5309 -11.5360 -51.7135 -18.3541 -71.5258 5.0504 -2.8052 60.4045 -3414.6611 -2647.2053 -1030.6497 -311.1821 62.1502 -275.4884 199.6457 74.3864 112.7349 -1069.0690 -695.9495 -601.0200 -79.2903 29.1005 91.3518 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF53 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2674183 RMSD=7.043e-09 Dipole=1.0429495,-0.6816787,0.023151 Quadrupole=5.8615583,-14.5269927,8.6654344,5.6940524,-5.6872703,7.0597846 PG=C01 [X(H30O15)] 0 -1.1722685422 2.9975861647 -1.9545215914 0 0.2739351444 3.5026067967 0.8472981718 0 2.2290328953 2.3018365491 1.491263198 0 3.4631365868 -0.5003496407 0.0067038524 0 4.3892716471 -0.584892886 -0.2517101883 0 2.1499733195 1.4745421225 -1.4287652035 0 2.1122981284 2.1251281331 -0.6996313798 0 3.0773376533 0.1877488514 -0.5857260437 0 1.291793299 0.9992820827 -1.3791290218 0 -0.6820437152 3.69106762 0.7380054233 0 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