Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF108 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:-.3006,3.3401,1.2796;-.3976,3.228,-.434;2.3565,1.4533,1.4412;-1.5684,.8984,1.9227;-1.0253,.1915,2.3296;2.4554,2.9903,-1.4539;1.495,3.0793,-1.5886;-2.4688,.5234,1.8205;2.5269,2.7951,-.4987;-.3652,3.0146,-1.3997;-.9838,3.6174,-1.8241;2.3205,2.4316,1.2717;2.9702,2.8274,1.8607;-.8939,.3936,-.7301;-1.0692,.5819,.2172;-.812,1.2801,-1.1366;-.9473,-2.9926,1.0666;-1.2243,-3.8318,1.4485;-.3043,-3.22,.3421;1.5308,-.8405,-.9054;2.066,-.3543,-1.5769;.6663,-.3726,-.8614;-4.0358,-.2603,1.4158;-4.5333,.4429,.9871;-3.7029,-.804,.6775;.6678,-3.4248,-1.0017;1.0569,-2.5248,-1.0451;-.0355,-3.4107,-1.6815;-2.729,-1.7098,-.6622;-2.1727,-.9269,-.8423;-2.194,-2.2158,-.0162;2.4087,-.2045,1.5936;2.1736,-.4655,.6752;1.6442,-.5077,2.1166;3.0139,.6229,-2.6196;2.8331,1.5071,-2.2178;3.9251,.4301,-2.379;-1.4831,-3.1602,-2.7809;-2.0201,-2.6839,-2.1213;-1.1486,-2.4643,-3.3548;.0399,-1.1451,2.7816;-.2906,-1.8717,2.2045;.6342,3.0675,1.3744;-.0366,-1.4694,3.6845;-.8027,2.5511,1.5505; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372148/Gau-258948.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372148/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF108/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/ CONF108 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 R52 R53 1 1 1 2 3 3 4 4 4 4 5 6 6 6 7 8 9 10 10 12 12 14 14 14 14 17 17 17 17 19 20 20 20 20 21 23 23 25 26 26 28 29 29 29 32 32 34 35 35 38 38 41 41 2 43 45 10 12 32 5 8 15 45 41 7 9 36 10 23 12 11 16 13 43 15 16 22 30 18 19 31 42 26 21 22 27 33 35 24 25 29 27 28 38 30 31 39 33 34 41 36 37 39 40 42 44 1.72 0.9783 0.9737 0.9895 0.9935 1.6656 0.9799 0.9807 1.8051 1.8591 1.7678 0.974 0.9775 1.7105 1.8709 1.7982 1.8191 0.9624 1.8104 0.9621 1.8051 0.9816 0.9786 1.7431 1.8417 0.9627 0.995 1.8249 1.7271 1.6712 0.9868 0.984 1.7553 1.747 1.7148 0.9622 0.9754 1.8878 0.9815 0.9782 1.8349 0.9772 0.9796 1.8922 0.9833 0.9746 1.8499 0.9879 0.962 0.9749 0.9621 0.985 0.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 43 5 5 5 8 8 15 7 7 9 6 2 2 2 7 7 11 3 3 3 9 9 13 15 15 15 16 16 22 10 18 18 18 19 19 31 21 21 21 22 22 27 8 8 24 19 19 27 25 25 30 30 31 14 3 3 33 21 21 36 28 28 39 5 5 5 34 34 42 1 1 1 4 4 4 4 4 4 6 6 6 7 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 30 32 32 32 35 35 35 38 38 38 41 41 41 41 41 41 43 45 45 8 15 45 15 45 45 9 36 36 10 7 11 16 11 16 16 9 13 43 13 43 43 16 22 30 22 30 30 14 19 31 42 31 42 42 22 27 33 27 33 33 24 25 25 27 28 28 30 31 31 39 39 29 33 34 34 36 37 37 39 40 40 34 42 44 42 44 44 97.5999 101.2622 103.8836 106.0424 96.4643 119.7488 95.0688 134.1964 81.5335 103.0323 103.6021 104.3089 164.4493 97.1018 105.9221 93.2504 124.9541 107.0483 120.3694 111.0217 106.0344 111.7738 115.9131 95.2177 116.8116 104.0041 108.4723 94.1487 106.979 133.0217 107.5608 161.6002 105.9976 114.1988 114.4424 96.1279 112.4788 111.9888 105.8245 124.4058 108.0792 102.8629 100.4163 112.1662 103.4297 96.6549 104.2793 98.8478 97.9824 103.9579 92.2967 93.5337 102.9692 93.2674 92.1763 163.4477 99.8596 109.5181 103.3646 99.2984 104.9072 104.5383 95.5035 100.484 103.988 99.795 101.8734 116.5312 109.5487 121.4879 105.9219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 1 12 4 4 6 4 17 20 14 23 20 26 25 17 20 32 6 29 17 1 1 1 12 4 4 6 4 17 20 14 23 20 26 25 17 20 32 6 29 17 1 1 2 3 5 8 9 15 19 21 22 25 27 28 29 31 33 34 36 39 42 43 45 2 3 5 8 9 15 19 21 22 25 27 28 29 31 33 34 36 39 42 43 45 10 32 41 23 12 14 26 35 20 29 26 38 39 29 32 41 35 38 41 12 4 10 32 41 23 12 14 26 35 20 29 26 38 39 29 32 41 35 38 41 12 4 6 4 3 14 2 2 1 1 3 1 23 1 30 1 1 1 4 6 2 5 3 6 4 3 14 2 2 1 1 3 1 23 1 30 1 1 1 4 6 2 5 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.6184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.191 175.8893 172.1815 169.42 181.9769 174.3761 174.7498 180.3893 169.7349 170.1248 171.1189 185.5641 173.4943 173.2836 177.647 176.4917 171.9722 173.147 178.3094 172.6522 170.937 175.3856 189.0391 178.0421 178.36 185.4943 186.4312 176.8246 177.1292 175.1769 183.4219 184.125 187.1507 172.1429 175.379 168.8557 180.446 171.5238 178.1801 170.1179 184.7399 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 2 2 2 43 43 43 43 43 43 45 45 45 2 2 2 45 45 45 5 5 5 8 8 8 45 45 45 5 5 15 15 45 45 8 8 8 15 15 15 45 45 45 7 7 7 36 36 36 7 7 9 9 9 9 13 13 43 43 9 36 6 6 6 2 7 11 15 22 30 15 15 15 16 16 16 30 30 30 15 16 22 18 18 31 31 42 42 18 18 18 19 19 19 42 42 42 18 18 18 19 19 19 31 31 31 21 21 22 22 33 33 21 21 22 22 27 27 22 22 27 27 33 33 8 8 24 24 19 19 27 27 25 31 39 30 30 31 31 3 3 3 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 6 6 7 7 7 10 10 10 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 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 26 26 26 26 29 29 29 29 29 29 29 32 32 32 32 32 32 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 41 41 41 41 41 41 41 41 41 12 12 12 12 12 12 35 35 35 35 32 32 32 32 32 32 7 7 10 10 10 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 30 30 30 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 41 41 41 41 41 41 41 41 41 26 26 26 26 26 26 32 32 32 32 32 32 35 35 35 35 35 35 29 29 29 29 38 38 38 38 30 30 30 38 38 38 38 41 41 41 41 41 41 5 8 15 5 8 15 7 11 16 7 11 16 3 9 13 3 9 13 16 22 30 16 22 30 16 22 30 24 25 24 25 24 25 34 42 44 34 42 44 34 42 44 3 13 43 3 13 43 21 37 21 37 33 34 33 34 33 34 10 10 2 11 16 14 14 14 10 10 10 21 27 33 21 27 33 21 27 33 29 29 29 27 28 27 28 27 28 25 30 39 25 30 39 25 30 39 5 34 44 5 34 44 5 34 44 19 28 19 28 19 28 3 34 3 34 3 34 36 37 36 37 36 37 30 31 30 31 39 40 39 40 14 14 14 28 40 28 40 5 42 44 5 42 44 112.1775 -65.5384 20.5576 12.9577 -164.7583 -78.6622 -19.4923 -150.0245 87.5076 -124.4831 104.9846 -17.4833 -95.9908 17.6661 139.7704 5.9596 119.6165 -118.2793 -141.0952 -25.7736 83.6452 112.2721 -132.4062 -22.9874 -21.9166 93.4051 -157.1761 -177.8433 -72.1267 -81.132 24.5845 -3.0492 102.6673 153.7025 42.1643 -72.6896 58.3581 -53.1801 -168.034 -22.0532 -133.5913 111.5548 96.8714 -139.4987 -17.3338 -9.1639 114.466 -123.3692 -63.1691 -170.785 43.8602 -63.7557 -21.7595 -129.3563 -148.0557 104.3475 81.8694 -25.7275 -16.7122 91.77 40.5543 155.666 -55.0679 -32.2417 66.2078 -142.8361 41.5795 -73.1027 151.1359 -128.607 99.3403 -15.8962 -16.7404 -148.7931 95.9704 131.1936 -0.8591 -116.0956 -46.6025 -160.1531 64.2622 -162.2232 92.8615 81.3873 -23.528 -33.173 -138.0884 85.9274 179.0158 -87.6809 -163.8178 -70.7295 22.5739 -48.0653 45.023 138.3264 -126.5019 130.3304 -4.7195 110.7672 7.5995 -127.4504 5.1599 -98.0078 126.9423 -170.797 -72.0058 -51.5281 47.2631 53.6988 152.49 51.4297 162.8861 -58.3756 53.0808 -165.7275 -54.2711 48.4399 155.5923 168.3685 -84.4791 -56.7957 50.3567 -36.4732 66.481 67.305 170.2593 21.8041 126.4676 -77.8106 26.8529 76.283 -17.8767 -110.8677 76.7731 -23.5791 -26.1855 -126.5377 24.4105 129.5021 -106.6572 -78.4201 26.6716 150.5123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1450.7558069593 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= 1.14D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00176 0.00227 0.00281 0.00293 0.00318 0.00342 0.00375 0.00425 0.00473 0.00484 0.00554 0.00594 0.00680 0.00762 0.00818 0.00881 0.01074 0.01128 0.01224 0.01323 0.01664 0.01713 0.01922 0.02057 0.02217 0.02358 0.02555 0.02675 0.02728 0.02928 0.02937 0.03216 0.03328 0.03414 0.03514 0.03637 0.03714 0.03873 0.04006 0.04037 0.04174 0.04210 0.04385 0.04518 0.04547 0.04576 0.04679 0.04759 0.04793 0.04836 0.04926 0.04967 0.05040 0.05093 0.05190 0.05332 0.05376 0.05444 0.05507 0.05586 0.05609 0.05721 0.05734 0.05847 0.05895 0.05945 0.05990 0.06113 0.06229 0.06278 0.06320 0.06340 0.06485 0.06569 0.06653 0.06666 0.06717 0.06771 0.06916 0.07051 0.07113 0.07170 0.07336 0.07386 0.07539 0.07715 0.07739 0.07838 0.08231 0.08308 0.08617 0.08894 0.09180 0.09926 0.10025 0.11652 0.12229 0.14971 0.37971 0.38177 0.40123 0.40663 0.42008 0.43349 0.44455 0.44830 0.45668 0.47342 0.47418 0.48069 0.48359 0.48619 0.49163 0.49468 0.49881 0.50174 0.50486 0.50887 0.51154 0.51425 0.53627 0.54913 0.54963 0.54980 0.55013 0.55034 0.55097 0.64972 -2.66235245e-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 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 3.31018 1.85259 1.84787 1.86976 1.87332 3.24980 1.85465 1.85472 3.41748 3.45452 3.37435 1.84737 1.85178 3.30205 3.51233 3.43654 3.44306 1.82338 3.50201 1.82354 3.43392 1.85912 1.84844 3.32980 3.44566 1.82441 1.87259 3.44406 3.32055 3.28982 1.85840 1.86186 3.36266 3.36509 3.37375 1.82393 1.85450 3.48190 1.85707 1.85156 3.49606 1.85252 1.85572 3.48661 1.85967 1.84965 3.45938 1.86708 1.82361 1.85405 1.82380 1.86272 1.82380 1.74923 1.79143 1.81892 1.85114 1.73954 2.10343 1.67226 2.32778 1.38414 1.81208 1.86281 1.86312 2.91417 1.65774 1.85647 1.60643 2.19683 1.78024 2.19112 1.93562 1.85548 1.90496 2.10495 1.57183 2.07670 1.82331 1.91418 1.62946 1.89927 2.36056 1.79511 2.80359 1.85136 2.03394 2.00879 1.66178 1.99310 1.88819 1.84322 2.19264 1.88697 1.82319 1.71621 1.93696 1.93890 1.67755 1.83539 1.72798 1.70287 1.82420 1.63472 1.67571 1.81316 1.69204 1.63301 2.89511 1.77360 1.94946 1.81306 1.71270 1.92624 1.83740 1.66114 1.91936 1.83470 1.69066 1.80456 2.09152 1.88561 2.10980 1.85379 3.00886 3.12019 3.06718 2.98722 3.01354 3.21989 3.02188 3.02917 3.12927 2.96954 2.99088 3.01564 3.32676 3.08775 3.04573 3.11270 3.05878 3.08150 2.98721 3.10236 3.04599 2.96622 3.04103 3.28185 3.06435 3.09807 3.22965 3.28229 3.12989 3.07659 3.00198 3.20698 3.27882 3.36061 3.00669 3.08085 2.99020 3.10067 2.93899 3.12129 3.01560 3.22018 2.04490 -1.09025 0.40342 0.25365 -2.88149 -1.38783 -0.26408 -2.53805 1.51595 -2.11338 1.89584 -0.33335 -1.70105 0.24408 2.43273 0.12265 2.06777 -2.02676 -2.50742 -0.43134 1.37581 1.90858 -2.29853 -0.49138 -0.41921 1.65687 -2.81916 3.11518 -1.29054 -1.42243 0.45503 -0.11481 1.76265 2.65761 0.74499 -1.31978 0.95945 -0.95317 -3.01794 -0.43498 -2.34760 1.87082 1.65647 -2.41197 -0.25628 -0.27692 1.93784 -2.18966 -1.13388 -3.11449 0.78115 -1.19946 -0.28256 -2.19114 -2.59896 1.77565 1.39341 -0.51517 -0.27355 1.69123 0.62771 2.62326 -0.99820 -0.45183 1.21552 -2.40381 0.62817 -1.41531 2.55257 -2.20787 1.72182 -0.25951 -0.22166 -2.57515 1.72671 2.36824 0.01474 -1.96659 -0.65118 -2.64962 1.28716 -2.87994 1.56485 1.34215 -0.49624 -0.56986 -2.40825 1.47760 -3.13957 -1.44334 -2.88483 -1.21881 0.47742 -0.85067 0.81535 2.51158 -2.21773 2.32481 -0.00683 1.88111 0.14047 -2.19118 0.08608 -1.65456 2.29698 -3.07123 -1.34991 -0.94562 0.77571 0.85923 2.58056 0.85864 2.85982 -1.04140 0.95978 -2.92870 -0.92753 0.85269 2.75308 2.97199 -1.41081 -0.93843 0.96196 -0.64255 1.17215 1.31047 3.12517 0.56679 2.43496 -1.17000 0.69817 1.22907 -0.46597 -2.13154 1.24429 -0.68338 -0.57000 -2.49767 0.51445 2.35849 -1.78906 -1.34058 0.50346 2.63909 -0.00000 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 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 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0.00032 0.00015 0.00037 -0.00017 -0.00003 -0.00010 -0.00029 -0.00014 -0.00022 -0.00020 -0.00000 0.00000 0.00001 -0.00003 0.00018 -0.00001 -0.00001 0.00005 -0.00017 -0.00009 0.00001 0.00003 -0.00023 -0.00044 -0.00004 -0.00063 -0.00001 -0.00057 -0.00000 -0.00020 -0.00002 0.00003 0.00004 -0.00031 -0.00001 -0.00004 -0.00049 -0.00011 0.00021 0.00000 0.00001 -0.00037 -0.00035 -0.00026 -0.00001 -0.00002 0.00007 0.00002 -0.00001 0.00013 0.00001 0.00003 -0.00018 0.00002 0.00001 -0.00042 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00024 0.00040 -0.00000 0.00004 -0.00001 -0.00017 0.00005 0.00015 -0.00048 0.00005 0.00007 0.00012 -0.00026 0.00022 0.00002 -0.00027 -0.00007 -0.00027 0.00032 -0.00002 0.00000 0.00021 -0.00004 0.00002 -0.00014 0.00001 0.00057 0.00049 0.00001 0.00008 -0.00082 0.00015 0.00007 -0.00031 0.00016 0.00019 0.00007 -0.00016 0.00007 0.00031 -0.00022 0.00027 -0.00014 -0.00033 -0.00028 0.00015 -0.00001 0.00010 -0.00010 -0.00009 0.00041 -0.00021 -0.00011 0.00025 0.00015 0.00017 0.00004 -0.00005 0.00001 0.00034 -0.00016 -0.00002 0.00016 -0.00020 -0.00014 0.00055 -0.00022 -0.00002 -0.00015 -0.00014 -0.00004 -0.00011 -0.00003 -0.00021 -0.00004 0.00034 0.00043 -0.00026 -0.00001 -0.00026 -0.00002 -0.00002 -0.00035 0.00067 -0.00007 -0.00018 -0.00033 -0.00024 -0.00062 0.00035 -0.00002 0.00007 -0.00006 0.00033 0.00025 0.00010 -0.00040 0.00008 -0.00007 -0.00012 0.00008 -0.00033 0.00003 -0.00010 0.00008 -0.00041 0.00014 0.00012 0.00000 0.00019 0.00029 -0.00046 0.00016 -0.00007 0.00072 0.00022 -0.00040 0.00038 -0.00012 0.00015 0.00010 -0.00012 0.00004 -0.00001 -0.00024 0.00016 0.00012 -0.00000 0.00056 0.00052 0.00040 0.00011 0.00058 -0.00017 0.00009 0.00056 -0.00019 -0.00009 0.00038 -0.00037 -0.00011 -0.00011 -0.00011 -0.00011 -0.00079 -0.00079 -0.00065 -0.00056 -0.00034 -0.00063 -0.00055 -0.00032 0.00003 0.00012 0.00034 -0.00004 -0.00024 -0.00030 -0.00016 -0.00036 -0.00043 0.00017 0.00027 0.00027 0.00036 -0.00002 -0.00006 -0.00001 -0.00005 0.00013 0.00009 0.00136 0.00155 -0.00156 -0.00138 -0.00131 0.00065 0.00080 0.00073 -0.00060 -0.00126 0.00023 0.00044 -0.00024 0.00009 0.00071 0.00003 0.00036 0.00004 -0.00064 -0.00031 0.00331 0.00269 0.00390 -0.00055 -0.00045 -0.00032 -0.00022 -0.00021 -0.00011 -0.00053 -0.00016 0.00009 -0.00047 -0.00010 0.00015 -0.00041 -0.00004 0.00021 0.00090 0.00033 0.00083 0.00073 0.00016 0.00066 0.00051 -0.00006 0.00044 -0.00012 -0.00021 0.00051 0.00041 0.00036 0.00027 0.00007 0.00001 0.00012 0.00006 -0.00003 -0.00009 -0.00058 -0.00052 0.00020 0.00027 -0.00039 -0.00032 0.00031 0.00021 0.00005 -0.00005 -0.00032 -0.00048 -0.00037 -0.00053 -0.00331 -0.00319 -0.00339 -0.00028 -0.00003 -0.00019 0.00006 -0.00022 -0.00032 -0.00055 -0.00022 -0.00032 -0.00055 3.30998 1.85259 1.84787 1.86977 1.87329 3.24998 1.85464 1.85471 3.41753 3.45435 3.37426 1.84739 1.85180 3.30182 3.51189 3.43649 3.44243 1.82337 3.50144 1.82353 3.43372 1.85910 1.84846 3.32984 3.44535 1.82440 1.87255 3.44357 3.32044 3.29003 1.85841 1.86187 3.36229 3.36474 3.37349 1.82392 1.85448 3.48197 1.85709 1.85155 3.49619 1.85253 1.85576 3.48642 1.85970 1.84967 3.45896 1.86708 1.82360 1.85406 1.82380 1.86273 1.82379 1.74947 1.79182 1.81891 1.85118 1.73953 2.10327 1.67231 2.32793 1.38366 1.81213 1.86288 1.86325 2.91391 1.65796 1.85650 1.60616 2.19676 1.77997 2.19145 1.93560 1.85548 1.90517 2.10491 1.57185 2.07656 1.82331 1.91474 1.62995 1.89929 2.36064 1.79429 2.80374 1.85142 2.03363 2.00895 1.66196 1.99317 1.88803 1.84329 2.19294 1.88675 1.82345 1.71607 1.93663 1.93863 1.67770 1.83538 1.72808 1.70276 1.82411 1.63513 1.67550 1.81305 1.69229 1.63315 2.89528 1.77363 1.94942 1.81307 1.71304 1.92608 1.83737 1.66130 1.91916 1.83456 1.69121 1.80434 2.09150 1.88546 2.10966 1.85376 3.00875 3.12016 3.06697 2.98718 3.01388 3.22032 3.02162 3.02916 3.12901 2.96952 2.99086 3.01530 3.32742 3.08768 3.04556 3.11237 3.05854 3.08087 2.98756 3.10234 3.04606 2.96617 3.04136 3.28210 3.06444 3.09767 3.22972 3.28221 3.12977 3.07667 3.00166 3.20700 3.27872 3.36069 3.00629 3.08099 2.99032 3.10067 2.93918 3.12158 3.01514 3.22035 2.04483 -1.08953 0.40364 0.25325 -2.88111 -1.38794 -0.26393 -2.53794 1.51583 -2.11335 1.89582 -0.33359 -1.70089 0.24420 2.43273 0.12321 2.06829 -2.02636 -2.50731 -0.43076 1.37564 1.90867 -2.29796 -0.49157 -0.41930 1.65726 -2.81953 3.11507 -1.29065 -1.42254 0.45492 -0.11560 1.76186 2.65696 0.74443 -1.32012 0.95882 -0.95371 -3.01826 -0.43495 -2.34748 1.87116 1.65643 -2.41220 -0.25658 -0.27708 1.93747 -2.19009 -1.13371 -3.11422 0.78141 -1.19910 -0.28258 -2.19120 -2.59897 1.77560 1.39354 -0.51508 -0.27219 1.69277 0.62615 2.62189 -0.99951 -0.45118 1.21632 -2.40309 0.62758 -1.41657 2.55281 -2.20743 1.72158 -0.25942 -0.22095 -2.57512 1.72707 2.36827 0.01410 -1.96689 -0.64787 -2.64693 1.29105 -2.88049 1.56440 1.34183 -0.49646 -0.57007 -2.40836 1.47707 -3.13973 -1.44325 -2.88530 -1.21891 0.47757 -0.85108 0.81531 2.51179 -2.21683 2.32514 -0.00599 1.88183 0.14063 -2.19051 0.08659 -1.65462 2.29743 -3.07135 -1.35011 -0.94511 0.77612 0.85959 2.58082 0.85871 2.85983 -1.04127 0.95984 -2.92873 -0.92762 0.85211 2.75257 2.97219 -1.41054 -0.93882 0.96164 -0.64225 1.17236 1.31052 3.12513 0.56647 2.43448 -1.17037 0.69764 1.22576 -0.46915 -2.13493 1.24402 -0.68341 -0.57019 -2.49762 0.51423 2.35816 -1.78961 -1.34080 0.50313 2.63854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.001687 0.000350 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.233101e-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 R52 R53 1 1 1 2 3 3 4 4 4 4 5 6 6 6 7 8 9 10 10 12 12 14 14 14 14 17 17 17 17 19 20 20 20 20 21 23 23 25 26 26 28 29 29 29 32 32 34 35 35 38 38 41 41 2 43 45 10 12 32 5 8 15 45 41 7 9 36 10 23 12 11 16 13 43 15 16 22 30 18 19 31 42 26 21 22 27 33 35 24 25 29 27 28 38 30 31 39 33 34 41 36 37 39 40 42 44 1.7517 0.9803 0.9778 0.9894 0.9913 1.7197 0.9814 0.9815 1.8085 1.8281 1.7856 0.9776 0.9799 1.7474 1.8586 1.8185 1.822 0.9649 1.8532 0.965 1.8172 0.9838 0.9782 1.7621 1.8234 0.9654 0.9909 1.8225 1.7572 1.7409 0.9834 0.9853 1.7794 1.7807 1.7853 0.9652 0.9814 1.8425 0.9827 0.9798 1.85 0.9803 0.982 1.845 0.9841 0.9788 1.8306 0.988 0.965 0.9811 0.9651 0.9857 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 43 5 5 5 8 8 15 7 7 9 6 2 2 2 7 7 11 3 3 3 9 9 13 15 15 15 16 16 22 10 18 18 18 19 19 31 21 21 21 22 22 27 8 8 24 19 19 27 25 25 30 30 31 14 3 3 33 21 21 36 28 28 39 5 5 5 34 34 42 1 1 1 4 4 4 4 4 4 6 6 6 7 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 30 32 32 32 35 35 35 38 38 38 41 41 41 41 41 41 43 45 45 8 15 45 15 45 45 9 36 36 10 7 11 16 11 16 16 9 13 43 13 43 43 16 22 30 22 30 30 14 19 31 42 31 42 42 22 27 33 27 33 33 24 25 25 27 28 28 30 31 31 39 39 29 33 34 34 36 37 37 39 40 40 34 42 44 42 44 44 100.2237 102.6411 104.2162 106.0626 99.6682 120.5179 95.8137 133.3718 79.3056 103.8247 106.7309 106.749 166.9695 94.9814 106.368 92.0416 125.8691 102.0001 125.542 110.903 106.3109 109.1463 120.6047 90.0595 118.9861 104.4677 109.6744 93.3611 108.8203 135.25 102.852 160.6341 106.0751 116.5362 115.0953 95.2129 114.1964 108.1854 105.6088 125.6288 108.1155 104.4609 98.3315 110.9796 111.0911 96.1167 105.1603 99.0061 97.5672 104.5189 93.6623 96.0113 103.8862 96.9467 93.5643 165.8776 101.6196 111.6961 103.8807 98.1307 110.3655 105.2752 95.1761 109.9711 105.1205 96.8677 103.3936 119.8355 108.0377 120.8825 106.2145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 1 12 4 4 6 4 17 20 14 23 20 26 25 17 20 32 6 29 17 1 1 1 12 4 4 6 4 17 20 14 23 20 26 25 17 20 32 6 29 17 1 2 3 5 8 9 15 19 21 22 25 27 28 29 31 33 34 36 39 42 43 45 2 3 5 8 9 15 19 21 22 25 27 28 29 31 33 34 36 39 42 43 10 32 41 23 12 14 26 35 20 29 26 38 39 29 32 41 35 38 41 12 4 10 32 41 23 12 14 26 35 20 29 26 38 39 29 32 41 35 38 41 12 6 4 3 14 2 2 1 1 3 1 23 1 30 1 1 1 4 6 2 5 3 6 4 3 14 2 2 1 1 3 1 23 1 30 1 1 1 4 6 2 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.3948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.7736 175.7362 171.155 172.6632 184.4864 173.141 173.5585 179.2939 170.1422 171.3649 172.7837 190.609 176.915 174.5077 178.3443 175.2553 176.5569 171.1544 177.7521 174.5222 169.9521 174.2384 188.036 175.5741 177.5062 185.0453 188.0612 179.3295 176.2755 172.0008 183.7463 187.8628 192.5489 172.2708 176.5197 171.3257 177.6555 168.3918 178.8367 172.7813 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 2 2 2 43 43 43 43 43 43 45 45 45 2 2 2 45 45 45 5 5 5 8 8 8 45 45 45 5 5 15 15 45 45 8 8 8 15 15 15 45 45 45 7 7 7 36 36 36 7 7 9 9 9 9 13 13 43 43 9 36 6 6 6 2 7 11 15 22 30 15 15 15 16 16 16 30 30 30 15 16 22 18 18 31 31 42 42 18 18 18 19 19 19 42 42 42 18 18 18 19 19 19 31 31 31 21 21 22 22 33 33 21 21 22 22 27 27 22 22 27 27 33 33 8 8 24 24 19 19 27 27 25 31 39 30 30 31 31 3 3 3 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 6 6 7 7 7 10 10 10 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 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 26 26 26 26 29 29 29 29 29 29 29 32 32 32 32 32 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 41 41 41 41 41 41 41 41 41 12 12 12 12 12 12 35 35 35 35 32 32 32 32 32 32 7 7 10 10 10 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 30 30 30 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 41 41 41 41 41 41 41 41 41 26 26 26 26 26 26 32 32 32 32 32 32 35 35 35 35 35 35 29 29 29 29 38 38 38 38 30 30 30 38 38 38 38 41 41 41 41 41 5 8 15 5 8 15 7 11 16 7 11 16 3 9 13 3 9 13 16 22 30 16 22 30 16 22 30 24 25 24 25 24 25 34 42 44 34 42 44 34 42 44 3 13 43 3 13 43 21 37 21 37 33 34 33 34 33 34 10 10 2 11 16 14 14 14 10 10 10 21 27 33 21 27 33 21 27 33 29 29 29 27 28 27 28 27 28 25 30 39 25 30 39 25 30 39 5 34 44 5 34 44 5 34 44 19 28 19 28 19 28 3 34 3 34 3 34 36 37 36 37 36 37 30 31 30 31 39 40 39 40 14 14 14 28 40 28 40 5 42 44 5 42 117.1642 -62.4665 23.1144 14.5332 -165.0974 -79.5165 -15.1305 -145.4193 86.8576 -121.0879 108.6234 -19.0998 -97.4628 13.9846 139.3854 7.0271 118.4744 -116.1247 -143.6648 -24.714 78.828 109.3534 -131.6959 -28.1538 -24.0189 94.9318 -161.5261 178.4867 -73.9425 -81.4995 26.0713 -6.5782 100.9926 152.2696 42.6847 -75.6178 54.9724 -54.6125 -172.915 -24.9227 -134.5076 107.1899 94.9085 -138.1955 -14.6838 -15.8662 111.0299 -125.4584 -64.9665 -178.4473 44.7566 -68.7243 -16.1896 -125.5432 -148.9092 101.7372 79.8363 -29.5172 -15.6733 96.9001 35.9652 150.3019 -57.1926 -25.8882 69.6441 -137.7284 35.9916 -81.0913 146.2517 -126.5016 98.6528 -14.8687 -12.6999 -147.5455 98.933 135.69 0.8445 -112.677 -37.3098 -151.8119 73.7486 -165.0083 89.6595 76.8997 -28.4325 -32.6506 -137.9828 84.6601 -179.8843 -82.6973 -165.2885 -69.8329 27.3541 -48.7397 46.7159 143.9029 -127.0667 133.2021 -0.3912 107.7794 8.0481 -125.5451 4.9319 -94.7994 131.6074 -175.9687 -77.344 -54.1798 44.4449 49.2303 147.855 49.1966 163.8555 -59.6677 54.9912 -167.8022 -53.1433 48.8558 157.7401 170.2823 -80.8333 -53.7681 55.1162 -36.8154 67.1592 75.0847 179.0593 32.4748 139.5131 -67.0361 40.0022 70.4206 -26.6979 -122.1283 71.2927 -39.1549 -32.6587 -143.1062 29.476 135.1313 -102.5058 -76.8094 28.8459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0490878030 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 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6.381583 5.642054 4.452052 7.117795 7.009435 3.168144 3.777574 7.776895 3.471099 5.248417 6.010012 4.628336 5.150187 5.185307 5.736384 5.059394 7.113537 7.949901 6.452906 3.240980 2.306018 3.798952 8.953978 9.317849 8.388565 5.409570 4.512178 5.757618 7.249442 6.470746 7.166697 4.527866 3.863786 5.365990 0.965013 1.552356 0.000000 7.856958 7.107528 7.526804 6.235278 6.142245 7.624848 7.233914 5.976836 7.738742 6.701276 7.198477 8.107159 9.004979 4.316746 4.942149 4.977385 3.858360 4.213497 3.337859 4.362064 4.874514 4.147623 5.603270 5.987968 4.625247 2.818944 3.197722 1.850037 2.813017 3.084719 2.975231 6.603782 5.774427 6.402062 6.173435 6.654179 6.825437 0.000000 7.129039 6.455066 7.075547 5.385091 5.351825 7.305029 6.837618 5.059659 7.361165 6.125616 6.606454 7.625159 8.534515 3.640062 4.177780 4.348635 3.373014 3.813153 3.063442 4.197760 4.803285 3.794096 4.628830 5.009231 3.649807 3.011389 3.260371 2.170886 1.845032 2.191499 2.143306 6.239320 5.471377 5.945163 6.192652 6.537716 6.905317 0.981122 0.000000 7.843917 6.898817 7.611026 6.526122 6.535819 7.293067 6.879695 6.316489 7.525293 6.373060 6.809147 8.106799 9.026472 4.285234 5.050635 4.783945 4.620566 5.077149 4.061875 4.372387 4.706085 4.133227 6.016545 6.287995 5.045377 3.303495 3.471463 2.360878 3.265737 3.311835 3.609600 6.846735 5.955921 6.755491 5.779272 6.278955 6.478900 0.965115 1.545329 0.000000 4.766207 5.594043 3.809918 2.759264 1.785630 6.426767 6.304706 3.189077 5.742531 6.090734 6.901996 4.594254 5.093427 4.061198 3.399498 4.822763 2.735233 3.300367 3.262240 4.111660 4.978860 3.914999 4.396148 5.249683 4.318269 4.569406 4.303043 5.091142 4.388263 4.219154 3.663670 2.801858 3.099053 1.830625 6.573984 6.428684 6.914775 6.146025 5.532345 6.686071 0.000000 5.340617 5.920267 4.411192 3.112034 2.230587 6.732794 6.570976 3.320416 6.152472 6.286554 7.086357 5.229105 5.816408 3.918924 3.414524 4.797805 1.757161 2.336382 2.344546 3.881471 4.828679 3.706770 4.182610 5.082619 3.926791 3.805130 3.696273 4.282587 3.734649 3.714436 2.899675 3.210410 3.242621 2.332442 6.537567 6.521334 6.916232 5.323234 4.744254 5.938647 0.985708 0.000000 0.980348 2.153842 2.338030 3.139502 3.478083 3.272588 3.016695 4.029843 2.574598 3.005861 3.691076 1.817151 2.435714 3.698542 3.182383 3.413643 6.346232 7.231701 6.509717 4.642137 4.760926 4.123190 5.748019 5.965185 5.843196 6.968926 6.154590 7.255095 6.117482 5.296033 6.095366 3.704234 3.894048 3.793621 5.267669 4.485675 5.732477 7.907557 7.256453 7.902588 4.535427 5.164994 0.000000 5.409820 6.404379 4.440043 3.383304 2.415507 7.262639 7.173101 3.732282 6.523726 6.963484 7.755252 5.215253 5.584068 4.997727 4.291403 5.749948 3.215117 3.540387 3.837448 5.009048 5.872629 4.867824 4.825141 5.709762 4.864670 5.248416 5.084530 5.807447 5.102004 5.044838 4.325929 3.433304 3.880910 2.469071 7.455512 7.307431 7.739424 6.880245 6.274223 7.487023 0.965113 1.560239 5.183063 0.000000 0.977850 2.185005 3.317308 1.828054 2.475305 4.358734 3.846722 2.601795 3.821609 3.064929 3.628278 3.155598 3.823322 3.091954 2.320627 2.972645 5.608251 6.447851 5.948433 4.789284 5.140653 4.059106 4.282431 4.466501 4.490165 6.683089 6.004499 6.845514 5.083983 4.359425 5.127159 4.148694 4.250022 3.892677 5.984389 5.333246 6.588316 7.262662 6.484322 7.345259 3.989225 4.527458 1.545353 4.631803 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:-2.5224,-2.4999,-.3916;-2.4751,-1.4462,-1.7901;-2.546,-.212,1.9019;.2024,-2.5926,.2508;.5046,-2.2394,1.1152;-3.8903,1.0265,-.8185;-3.4277,.4923,-1.494;1.0086,-2.9127,-.2085;-3.7612,.5192,.0099;-2.3736,-.7092,-2.4425;-2.5804,-1.0819,-3.3081;-3.3484,-.5489,1.4271;-4.006,-.7386,2.1073;.0948,-.2285,-1.2229;.0642,-1.0467,-.6774;-.6749,-.3051,-1.8216;3.073,.081,1.4387;3.942,.0368,1.8571;2.8715,1.0447,1.326;-.2131,1.9411,.4319;-.9532,2.4863,.0824;-.1267,1.1817,-.1898;2.5614,-3.205,-1.1087;2.392,-3.5885,-1.9781;2.7625,-2.2598,-1.2799;2.4148,2.6536,.8429;1.457,2.5007,.6846;2.8168,2.6391,-.0505;2.8712,-.4207,-1.3065;1.9053,-.3026,-1.4254;3.0047,-.3116,-.3397;-1.1145,.4584,2.5792;-.8074,1.0459,1.8519;-.4037,-.2099,2.6572;-2.4009,3.304,-.5679;-2.9859,2.5116,-.6456;-2.8086,3.8555,.111;3.5806,2.2735,-1.6954;3.3571,1.3182,-1.6863;3.0411,2.6516,-2.4006;1.0302,-1.3445,2.5683;1.8079,-.8292,2.2502;-2.8536,-1.8741,.2866;1.3282,-1.8283,3.3484;-1.5754,-2.6101,-.1746; 0.3206614 0.2284755 0.1957302 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 520 522 522 522 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= 1.21D-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= 522 520 521 522 522 MxSgAt= 45 MxSgA2= 45. 1 4.78786698e-01 -1.84212841e+00 3.85344151e-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 -0.000669912 0.002343187 -0.000009777 -0.000188317 0.000414810 0.000966947 0.000362266 -0.000424948 0.000298239 0.000469471 0.002556446 -0.000718189 0.001118216 -0.001323876 0.000859596 0.001901505 0.000814502 -0.001893153 -0.003667061 0.000599055 -0.000573714 -0.000733567 -0.000282498 0.000462506 0.000096913 -0.000272092 0.003248177 0.001357324 -0.000764701 -0.001355775 -0.001554045 0.001755384 -0.001584762 -0.001177869 0.001621645 -0.001658040 0.001961511 0.001301263 0.001932866 -0.000912179 -0.001660223 -0.001099656 -0.000641274 0.000611506 0.001620697 0.000788671 0.000997494 -0.000777567 -0.000807443 0.001734847 -0.000290938 -0.000747584 -0.002300380 0.001449433 0.000098859 -0.000361743 0.000372122 0.000984715 -0.001848139 -0.000071908 -0.000200181 -0.000196370 0.000497263 -0.001455423 0.000773870 -0.000038806 0.000151686 -0.000153042 0.002998024 -0.002629491 0.002585475 -0.000869298 0.001638436 -0.002680331 -0.003134482 0.001252960 -0.002492799 -0.000290645 0.001588983 0.002276615 0.000310731 -0.001117917 -0.000585002 -0.001563658 -0.002088243 -0.000705550 -0.000473222 0.001381797 0.002225990 -0.000571403 0.001015715 -0.001293435 0.001550448 0.002722607 0.000025468 0.001171588 -0.000716291 -0.000841397 -0.002362558 -0.002745674 -0.001374635 0.001926919 -0.001028263 -0.000612093 -0.002713205 -0.000022605 0.001647899 0.000626320 0.003526729 -0.001137596 -0.000105184 0.000373949 -0.003360974 -0.000386838 -0.002505991 0.001807720 0.003217134 0.001286360 0.001971463 -0.003255073 0.001446284 0.002504561 -0.000210571 -0.000718947 -0.001676936 -0.001138651 0.002907046 -0.000684483 -0.000103342 0.000089498 -0.000750021 0.002706044 -0.002193225 -0.002785936 0.001035362 0.003667061 0.001577130 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22751418229 -1147.22751556571 -0.000001383420 -1147.22751555064 0.000000015073 -1147.22751559057 -0.000000039930 -1147.22751559069 -0.000000000129 -1147.22751559077 -0.000000000078 -1147.22751559 6 1.143316269403e+03 -5.590594120319e+03 1.860561800671e+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) PT29816S Thu Jul 18 22:05:54 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 -0.746445 0.401019 0.444640 -0.872521 0.424939 -0.712912 0.351838 0.437099 0.368523 -0.762329 0.346389 -0.786502 0.336391 -0.776927 0.395420 0.417775 -0.763521 0.342617 0.434872 -0.888546 0.489514 0.402912 -0.722409 0.311753 0.405416 -0.823299 0.416183 0.403683 -0.711926 0.341133 0.357524 -0.788429 0.396522 0.390383 -0.765698 0.426620 0.315214 -0.703528 0.399207 0.306544 -0.749964 0.396911 0.385856 0.344493 0.383566 -0.00000 -19.13117 -19.13076 -19.12756 -19.12673 -19.12513 -19.12400 -19.12141 -19.12100 -19.12066 -19.11760 -19.11506 -19.11386 -19.11347 -19.11203 -19.11155 -1.03097 -1.02469 -1.02126 -1.01869 -1.01608 -1.01494 -1.01174 -1.01010 -1.00612 -1.00421 -0.99914 -0.99403 -0.99337 -0.99051 -0.98723 -0.54428 -0.54357 -0.53893 -0.53667 -0.53603 -0.53354 -0.53144 -0.53071 -0.52786 -0.52725 -0.52680 -0.52105 -0.52018 -0.51982 -0.51939 -0.44501 -0.43511 -0.43156 -0.42903 -0.41356 -0.41007 -0.40617 -0.40010 -0.39823 -0.39576 -0.39107 -0.38517 -0.37988 -0.37760 -0.36382 -0.33260 -0.32794 -0.32775 -0.32668 -0.32596 -0.32455 -0.32327 -0.32184 -0.32094 -0.31887 -0.31776 -0.31534 -0.31462 -0.31362 -0.31207 -0.00109 0.02469 0.03531 0.03841 0.05505 0.05727 0.06712 0.07837 0.08342 0.09227 0.09939 0.10687 0.10818 0.11061 0.11376 0.11907 0.12794 0.13338 0.13654 0.13908 0.14293 0.14751 0.14812 0.15413 0.15778 0.16498 0.16882 0.17390 0.17531 0.17836 0.18299 0.18856 0.19305 0.19584 0.19835 0.20262 0.20775 0.21256 0.21413 0.22066 0.22491 0.22887 0.23372 0.23756 0.23932 0.24523 0.24539 0.25144 0.25661 0.25943 0.26277 0.26336 0.26620 0.26745 0.27129 0.27607 0.27762 0.28041 0.28441 0.28620 0.29120 0.29236 0.29403 0.29757 0.29832 0.29927 0.30311 0.30719 0.31544 0.32203 0.32680 0.33568 0.34556 0.36871 0.37681 0.39335 0.40227 0.42030 0.43172 0.43589 0.44963 0.46272 0.46894 0.47899 0.48663 0.48707 0.49972 0.50443 0.52130 0.52647 0.53279 0.53498 0.54795 0.55625 0.56018 0.56227 0.56795 0.57506 0.57766 0.58197 0.58809 0.59027 0.60070 0.60660 0.61134 0.61922 0.62554 0.63227 0.63540 0.64832 0.66108 0.66605 0.67637 0.67787 0.68368 0.69475 0.70487 0.71468 0.73118 0.74350 0.94878 0.95284 0.95965 0.96111 0.97306 0.98684 0.98888 0.99610 0.99685 1.00233 1.00861 1.01550 1.02499 1.02699 1.03703 1.04014 1.04499 1.05219 1.05752 1.05948 1.06259 1.06848 1.07005 1.08334 1.08844 1.09195 1.09482 1.09798 1.10145 1.10892 1.11819 1.12187 1.12329 1.12976 1.13345 1.13649 1.13895 1.14668 1.16465 1.17008 1.18234 1.19276 1.20016 1.20456 1.22217 1.24414 1.25760 1.26444 1.26733 1.27179 1.27627 1.28356 1.28609 1.29388 1.30044 1.30437 1.31671 1.32259 1.32588 1.33553 1.34348 1.34943 1.35839 1.36766 1.37404 1.37875 1.39292 1.39627 1.40747 1.41630 1.42255 1.42553 1.43588 1.43982 1.45651 1.46199 1.46770 1.48246 1.48870 1.50025 1.50401 1.51287 1.52114 1.53028 1.54632 1.55248 1.55989 1.56834 1.57323 1.57606 1.59583 1.60323 1.60760 1.61894 1.62133 1.62667 1.64133 1.65048 1.66091 1.67574 1.68442 1.69281 1.70461 1.71267 1.72047 1.72320 1.72416 1.74946 1.75518 1.76948 1.77349 1.78570 1.79558 1.81041 1.82139 1.83075 1.84108 1.85386 1.86541 1.90840 2.02911 2.03169 2.03499 2.04287 2.05102 2.05221 2.05255 2.21484 2.23859 2.24970 2.25400 2.26777 2.28219 2.28364 2.30606 2.31768 2.32978 2.34206 2.34543 2.34815 2.37730 2.38835 2.39749 2.41033 2.42899 2.44221 2.45334 2.47778 2.49513 2.51017 2.54362 2.57337 2.58033 2.58468 2.59581 2.60622 2.60871 2.67096 2.68831 2.70088 2.71229 2.71679 2.72970 2.73818 2.74346 2.75052 2.75502 2.75632 2.77440 2.78366 2.79246 2.79370 2.81796 2.82855 2.84175 2.84915 2.86322 2.87932 2.90285 2.91311 3.07309 3.07591 3.07655 3.07933 3.08677 3.09213 3.09733 3.10202 3.10540 3.11309 3.11489 3.11984 3.12185 3.12404 3.12690 3.13330 3.13895 3.13979 3.14384 3.15002 3.15805 3.16023 3.16905 3.17168 3.18288 3.18940 3.19719 3.20126 3.21425 3.21881 3.28850 3.29696 3.30670 3.31457 3.31652 3.31668 3.32338 3.32941 3.33865 3.35497 3.35948 3.36966 3.37956 3.38216 3.40301 3.68590 3.69793 3.70260 3.71029 3.71708 3.72653 3.73297 3.73748 3.74811 3.75524 3.75984 3.77190 3.78179 3.79649 3.80871 3.89873 3.90811 3.91882 3.92705 3.92957 3.93592 3.93936 3.94052 3.95108 3.95896 3.96354 3.96864 3.97054 3.99080 4.01794 5.01147 5.01658 5.02060 5.02344 5.03262 5.03510 5.04732 5.04831 5.05484 5.06334 5.07721 5.08812 5.13462 5.17287 5.23266 5.34641 5.38860 5.39782 5.41575 5.42848 5.44342 5.45122 5.46157 5.46327 5.47667 5.49426 5.49726 5.50940 5.53940 5.58260 5.66223 5.66812 5.66999 5.67192 5.67337 5.68096 5.69954 5.70308 5.71365 5.72952 5.74233 5.75519 5.75863 5.77748 5.79377 49.87032 49.88342 49.89335 49.90636 49.91068 49.91648 49.92851 49.93195 49.93611 49.94367 49.95518 49.96321 49.96582 49.97324 49.99373 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 -0.759690 0.390997 0.423947 -0.848833 0.419304 -0.728353 0.359926 0.428274 0.372487 -0.755907 0.352327 -0.773485 0.343820 -0.777632 0.393384 0.411142 -0.746273 0.342879 0.411695 -0.851915 0.467054 0.396570 -0.734690 0.317056 0.407626 -0.795617 0.400945 0.397115 -0.736257 0.357912 0.373307 -0.797765 0.396935 0.398342 -0.758131 0.415524 0.317755 -0.729299 0.406533 0.315893 -0.745393 0.392981 0.391888 0.348777 0.386842 -0.00000 5.66030534e-01 -1.87653359e+00 2.11324230e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4387 -4.7697 0.5371 5.0108 -115.0501 -123.0487 -80.3291 -10.5259 2.1999 -1.0415 -8.9074 -16.9061 25.8135 -10.5259 2.1999 -1.0415 -7.5584 7.7926 -33.4500 -24.8751 -39.5425 101.8085 11.7247 -73.8935 -12.6979 -30.7025 -4098.8474 -2531.4751 -1166.4766 -86.1427 39.3999 -238.4722 79.7953 140.7798 -76.0758 -1250.5181 -671.4833 -504.5294 49.8433 -141.7857 11.9342 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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 -1147.2275156 5.042E-9 1.928E-5 2.8838328,-9.4187538,6.5349211,-1.7173047,9.1812293,-13.8740181 C01 [X(H30O15)] -1.3464448 0.3021942 1.4079034 -0.000011013 -0.000012462 -0.000025356 0.000002976 -0.000007687 0.000032750 -0.000003991 -0.000002528 0.000010594 -0.000000651 -0.000004815 -0.000008707 -0.000020278 0.000018832 0.000010789 0.000009990 -0.000002099 0.000016952 -0.000007311 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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:-.2712,3.3241,1.2832;-.428,3.3214,-.4614;2.3858,1.484,1.5047;-1.5459,.9069,1.8986;-1.032,.1876,2.3249;2.4181,3.0154,-1.3928;1.4573,3.1227,-1.5381;-2.4565,.559,1.7842;2.4911,2.8364,-.4321;-.3983,3.1452,-1.4346;-.9797,3.7958,-1.8465;2.384,2.4629,1.348;3.0216,2.8378,1.9678;-.8612,.4706,-.7685;-1.0397,.6641,.1795;-.7923,1.3511,-1.1889;-.9306,-3.0677,1.109;-1.2287,-3.9096,1.4757;-.2928,-3.2942,.3852;1.5377,-.852,-.9576;2.1027,-.365,-1.5984;.687,-.3562,-.9239;-4.0227,-.2509,1.3389;-4.6342,.3754,.9323;-3.6604,-.7766,.5937;.6795,-3.467,-1.0485;1.0523,-2.5587,-1.0919;-.0512,-3.464,-1.7012;-2.6242,-1.6802,-.633;-2.0611,-.9012,-.8253;-2.1047,-2.1896,.0265;2.3381,-.2317,1.6108;2.1176,-.4815,.6848;1.5664,-.541,2.1275;3.0756,.687,-2.6633;2.8906,1.5483,-2.2158;4.017,.5259,-2.5254;-1.6155,-3.326,-2.6793;-2.06,-2.7185,-2.05;-1.4626,-2.7986,-3.4729;.0041,-1.1709,2.844;-.3069,-1.9215,2.2858;.6706,3.0675,1.3737;-.0326,-1.481,3.7572;-.7649,2.5212,1.5437; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF108 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:-.2712,3.3241,1.2832;-.428,3.3214,-.4614;2.3858,1.484,1.5047;-1.5459,.9069,1.8986;-1.032,.1876,2.3249;2.4181,3.0154,-1.3928;1.4573,3.1227,-1.5381;-2.4565,.559,1.7842;2.4911,2.8364,-.4321;-.3983,3.1452,-1.4346;-.9797,3.7958,-1.8465;2.384,2.4629,1.348;3.0216,2.8378,1.9678;-.8612,.4706,-.7685;-1.0397,.6641,.1795;-.7923,1.3511,-1.1889;-.9306,-3.0677,1.109;-1.2287,-3.9096,1.4756;-.2928,-3.2942,.3852;1.5377,-.852,-.9576;2.1027,-.365,-1.5984;.687,-.3562,-.9239;-4.0227,-.2509,1.3389;-4.6342,.3754,.9323;-3.6604,-.7766,.5937;.6795,-3.467,-1.0485;1.0523,-2.5587,-1.0919;-.0512,-3.464,-1.7012;-2.6242,-1.6802,-.633;-2.0611,-.9012,-.8253;-2.1047,-2.1896,.0265;2.3381,-.2317,1.6108;2.1176,-.4815,.6848;1.5664,-.541,2.1275;3.0756,.687,-2.6633;2.8906,1.5483,-2.2158;4.017,.5259,-2.5254;-1.6155,-3.326,-2.6793;-2.06,-2.7185,-2.05;-1.4626,-2.7986,-3.4729;.0041,-1.1709,2.844;-.3069,-1.9215,2.2858;.6706,3.0675,1.3737;-.0326,-1.481,3.7572;-.7649,2.5212,1.5437; Optimization 15-agua/ CONF108 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/CONF108/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 3 3 4 4 4 4 5 6 6 6 7 8 9 10 10 12 12 14 14 14 14 17 17 17 17 19 20 20 20 20 21 23 23 25 26 26 28 29 29 29 32 32 34 35 35 38 38 41 41 2 43 45 10 12 32 5 8 15 45 41 7 9 36 10 23 12 11 16 13 43 15 16 22 30 18 19 31 42 26 21 22 27 33 35 24 25 29 27 28 38 30 31 39 33 34 41 36 37 39 40 42 44 1.7517 0.9803 0.9778 0.9894 0.9913 1.7197 0.9814 0.9815 1.8085 1.8281 1.7856 0.9776 0.9799 1.7474 1.8586 1.8185 1.822 0.9649 1.8532 0.965 1.8172 0.9838 0.9782 1.7621 1.8234 0.9654 0.9909 1.8225 1.7572 1.7409 0.9834 0.9853 1.7794 1.7807 1.7853 0.9652 0.9814 1.8425 0.9827 0.9798 1.85 0.9803 0.982 1.845 0.9841 0.9788 1.8306 0.988 0.965 0.9811 0.9651 0.9857 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 43 5 5 5 8 8 15 7 7 9 6 2 2 2 7 7 11 3 3 3 9 9 13 15 15 15 16 16 22 10 18 18 18 19 19 31 21 21 21 22 22 27 8 8 24 19 19 27 25 25 30 30 31 14 3 3 33 21 21 36 28 28 39 5 5 5 34 34 42 1 1 1 4 4 4 4 4 4 6 6 6 7 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 30 32 32 32 35 35 35 38 38 38 41 41 41 41 41 41 43 45 45 8 15 45 15 45 45 9 36 36 10 7 11 16 11 16 16 9 13 43 13 43 43 16 22 30 22 30 30 14 19 31 42 31 42 42 22 27 33 27 33 33 24 25 25 27 28 28 30 31 31 39 39 29 33 34 34 36 37 37 39 40 40 34 42 44 42 44 44 100.2237 102.6411 104.2162 106.0626 99.6682 120.5179 95.8137 133.3718 79.3056 103.8247 106.7309 106.749 166.9695 94.9814 106.368 92.0416 125.8691 102.0001 125.542 110.903 106.3109 109.1463 120.6047 90.0595 118.9861 104.4677 109.6744 93.3611 108.8203 135.25 102.852 160.6341 106.0751 116.5362 115.0953 95.2129 114.1964 108.1854 105.6088 125.6288 108.1155 104.4609 98.3315 110.9796 111.0911 96.1167 105.1603 99.0061 97.5672 104.5189 93.6623 96.0113 103.8862 96.9467 93.5643 165.8776 101.6196 111.6961 103.8807 98.1307 110.3655 105.2752 95.1761 109.9711 105.1205 96.8677 103.3936 119.8355 108.0377 120.8825 106.2145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 1 12 4 4 6 4 17 20 14 23 20 26 25 17 20 32 6 29 17 1 1 1 12 4 4 6 4 17 20 14 23 20 26 25 17 20 32 6 29 17 1 1 2 3 5 8 9 15 19 21 22 25 27 28 29 31 33 34 36 39 42 43 45 2 3 5 8 9 15 19 21 22 25 27 28 29 31 33 34 36 39 42 43 45 10 32 41 23 12 14 26 35 20 29 26 38 39 29 32 41 35 38 41 12 4 10 32 41 23 12 14 26 35 20 29 26 38 39 29 32 41 35 38 41 12 4 6 4 3 14 2 2 1 1 3 1 23 1 30 1 1 1 4 6 2 5 3 6 4 3 14 2 2 1 1 3 1 23 1 30 1 1 1 4 6 2 5 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.3948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.7736 175.7362 171.155 172.6632 184.4864 173.141 173.5585 179.2939 170.1422 171.3649 172.7837 190.609 176.915 174.5077 178.3443 175.2553 176.5569 171.1544 177.7521 174.5222 169.9521 174.2384 188.036 175.5741 177.5062 185.0453 188.0612 179.3295 176.2755 172.0008 183.7463 187.8628 192.5489 172.2708 176.5197 171.3257 177.6555 168.3918 178.8367 172.7813 184.5028 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 2 2 2 43 43 43 43 43 43 45 45 45 2 2 2 45 45 45 5 5 5 8 8 8 45 45 45 5 5 15 15 45 45 8 8 8 15 15 15 45 45 45 7 7 7 36 36 36 7 7 9 9 9 9 13 13 43 43 9 36 6 6 6 2 7 11 15 22 30 15 15 15 16 16 16 30 30 30 15 16 22 18 18 31 31 42 42 18 18 18 19 19 19 42 42 42 18 18 18 19 19 19 31 31 31 21 21 22 22 33 33 21 21 22 22 27 27 22 22 27 27 33 33 8 8 24 24 19 19 27 27 25 31 39 30 30 31 31 3 3 3 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 6 6 7 7 7 10 10 10 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 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 26 26 26 26 29 29 29 29 29 29 29 32 32 32 32 32 32 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 41 41 41 41 41 41 41 41 41 12 12 12 12 12 12 35 35 35 35 32 32 32 32 32 32 7 7 10 10 10 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 30 30 30 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 41 41 41 41 41 41 41 41 41 26 26 26 26 26 26 32 32 32 32 32 32 35 35 35 35 35 35 29 29 29 29 38 38 38 38 30 30 30 38 38 38 38 41 41 41 41 41 41 5 8 15 5 8 15 7 11 16 7 11 16 3 9 13 3 9 13 16 22 30 16 22 30 16 22 30 24 25 24 25 24 25 34 42 44 34 42 44 34 42 44 3 13 43 3 13 43 21 37 21 37 33 34 33 34 33 34 10 10 2 11 16 14 14 14 10 10 10 21 27 33 21 27 33 21 27 33 29 29 29 27 28 27 28 27 28 25 30 39 25 30 39 25 30 39 5 34 44 5 34 44 5 34 44 19 28 19 28 19 28 3 34 3 34 3 34 36 37 36 37 36 37 30 31 30 31 39 40 39 40 14 14 14 28 40 28 40 5 42 44 5 42 44 117.1642 -62.4665 23.1144 14.5332 -165.0974 -79.5165 -15.1305 -145.4193 86.8576 -121.0879 108.6234 -19.0998 -97.4628 13.9846 139.3854 7.0271 118.4744 -116.1247 -143.6648 -24.714 78.828 109.3534 -131.6959 -28.1538 -24.0189 94.9318 -161.5261 178.4867 -73.9425 -81.4995 26.0713 -6.5782 100.9926 152.2696 42.6847 -75.6178 54.9724 -54.6125 -172.915 -24.9227 -134.5076 107.1899 94.9085 -138.1955 -14.6838 -15.8662 111.0299 -125.4584 -64.9665 -178.4473 44.7566 -68.7243 -16.1896 -125.5432 -148.9092 101.7372 79.8363 -29.5172 -15.6733 96.9001 35.9652 150.3019 -57.1926 -25.8882 69.6441 -137.7284 35.9916 -81.0913 146.2517 -126.5016 98.6528 -14.8687 -12.6999 -147.5455 98.933 135.69 0.8445 -112.677 -37.3098 -151.8119 73.7486 -165.0083 89.6595 76.8997 -28.4325 -32.6506 -137.9828 84.6601 -179.8843 -82.6973 -165.2885 -69.8329 27.3541 -48.7397 46.7159 143.9029 -127.0667 133.2021 -0.3912 107.7794 8.0481 -125.5451 4.9319 -94.7994 131.6074 -175.9687 -77.344 -54.1798 44.4449 49.2303 147.855 49.1966 163.8555 -59.6677 54.9912 -167.8022 -53.1433 48.8558 157.7401 170.2823 -80.8333 -53.7681 55.1162 -36.8154 67.1592 75.0847 179.0593 32.4748 139.5131 -67.0361 40.0022 70.4206 -26.6979 -122.1283 71.2927 -39.1549 -32.6587 -143.1062 29.476 135.1313 -102.5058 -76.8094 28.8459 151.2088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00019 0.00020 0.00035 0.00063 0.00076 0.00094 0.00095 0.00115 0.00125 0.00135 0.00140 0.00149 0.00168 0.00173 0.00177 0.00197 0.00233 0.00241 0.00294 0.00302 0.00348 0.00367 0.00376 0.00408 0.00417 0.00437 0.00473 0.00489 0.00500 0.00546 0.00555 0.00589 0.00597 0.00605 0.00625 0.00670 0.00690 0.00696 0.00751 0.00785 0.00792 0.00802 0.00842 0.00858 0.00868 0.00911 0.00917 0.00948 0.00972 0.01005 0.01008 0.01019 0.01056 0.01086 0.01104 0.01121 0.01135 0.01172 0.01180 0.01221 0.01232 0.01263 0.01288 0.01320 0.01322 0.01370 0.01385 0.01393 0.01475 0.01490 0.01528 0.01544 0.01563 0.01617 0.01643 0.01669 0.01697 0.01747 0.01832 0.01857 0.01904 0.01961 0.01995 0.02017 0.03503 0.03652 0.03711 0.03764 0.03898 0.04001 0.04305 0.04548 0.04603 0.04672 0.05189 0.05222 0.05286 0.05586 0.06154 0.30927 0.32020 0.34176 0.34320 0.36220 0.38340 0.38883 0.39362 0.40544 0.42216 0.42381 0.43103 0.43541 0.43934 0.44405 0.44660 0.44901 0.45221 0.45697 0.45834 0.46166 0.46811 0.47055 0.52569 0.52615 0.52654 0.52722 0.52724 0.52730 0.52765 Angle between quadratic step and forces= 74.64 degrees. 1 2 3 0.00235457 0.00000718 0.00000000 0.00000510 0.00000311 0.00000311 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 3.31018 1.85259 1.84787 1.86976 1.87332 3.24980 1.85465 1.85472 3.41748 3.45452 3.37435 1.84737 1.85178 3.30205 3.51233 3.43654 3.44306 1.82338 3.50201 1.82354 3.43392 1.85912 1.84844 3.32980 3.44566 1.82441 1.87259 3.44406 3.32055 3.28982 1.85840 1.86186 3.36266 3.36509 3.37375 1.82393 1.85450 3.48190 1.85707 1.85156 3.49606 1.85252 1.85572 3.48661 1.85967 1.84965 3.45938 1.86708 1.82361 1.85405 1.82380 1.86272 1.82380 1.74923 1.79143 1.81892 1.85114 1.73954 2.10343 1.67226 2.32778 1.38414 1.81208 1.86281 1.86312 2.91417 1.65774 1.85647 1.60643 2.19683 1.78024 2.19112 1.93562 1.85548 1.90496 2.10495 1.57183 2.07670 1.82331 1.91418 1.62946 1.89927 2.36056 1.79511 2.80359 1.85136 2.03394 2.00879 1.66178 1.99310 1.88819 1.84322 2.19264 1.88697 1.82319 1.71621 1.93696 1.93890 1.67755 1.83539 1.72798 1.70287 1.82420 1.63472 1.67571 1.81316 1.69204 1.63301 2.89511 1.77360 1.94946 1.81306 1.71270 1.92624 1.83740 1.66114 1.91936 1.83470 1.69066 1.80456 2.09152 1.88561 2.10980 1.85379 3.00886 3.12019 3.06718 2.98722 3.01354 3.21989 3.02188 3.02917 3.12927 2.96954 2.99088 3.01564 3.32676 3.08775 3.04573 3.11270 3.05878 3.08150 2.98721 3.10236 3.04599 2.96622 3.04103 3.28185 3.06435 3.09807 3.22965 3.28229 3.12989 3.07659 3.00198 3.20698 3.27882 3.36061 3.00669 3.08085 2.99020 3.10067 2.93899 3.12129 3.01560 3.22018 2.04490 -1.09025 0.40342 0.25365 -2.88149 -1.38783 -0.26408 -2.53805 1.51595 -2.11338 1.89584 -0.33335 -1.70105 0.24408 2.43273 0.12265 2.06777 -2.02676 -2.50742 -0.43134 1.37581 1.90858 -2.29853 -0.49138 -0.41921 1.65687 -2.81916 3.11518 -1.29054 -1.42243 0.45503 -0.11481 1.76265 2.65761 0.74499 -1.31978 0.95945 -0.95317 -3.01794 -0.43498 -2.34760 1.87082 1.65647 -2.41197 -0.25628 -0.27692 1.93784 -2.18966 -1.13388 -3.11449 0.78115 -1.19946 -0.28256 -2.19114 -2.59896 1.77565 1.39341 -0.51517 -0.27355 1.69123 0.62771 2.62326 -0.99820 -0.45183 1.21552 -2.40381 0.62817 -1.41531 2.55257 -2.20787 1.72182 -0.25951 -0.22166 -2.57515 1.72671 2.36824 0.01474 -1.96659 -0.65118 -2.64962 1.28716 -2.87994 1.56485 1.34215 -0.49624 -0.56986 -2.40825 1.47760 -3.13957 -1.44334 -2.88483 -1.21881 0.47742 -0.85067 0.81535 2.51158 -2.21773 2.32481 -0.00683 1.88111 0.14047 -2.19118 0.08608 -1.65456 2.29698 -3.07123 -1.34991 -0.94562 0.77571 0.85923 2.58056 0.85864 2.85982 -1.04140 0.95978 -2.92870 -0.92753 0.85269 2.75308 2.97199 -1.41081 -0.93843 0.96196 -0.64255 1.17215 1.31047 3.12517 0.56679 2.43496 -1.17000 0.69817 1.22907 -0.46597 -2.13154 1.24429 -0.68338 -0.57000 -2.49767 0.51445 2.35849 -1.78906 -1.34058 0.50346 2.63909 -0.00000 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 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 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 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0.00084 -0.00002 0.00002 -0.00015 0.00056 0.00145 -0.00027 0.00002 0.00033 0.00002 -0.00111 -0.00011 0.00002 0.00091 0.00017 0.00002 0.00017 0.00091 -0.00112 -0.00134 0.00012 -0.00005 -0.00059 -0.00073 -0.00105 0.00001 0.00009 -0.00129 0.00007 -0.00009 0.00238 -0.00003 0.00003 -0.00000 0.00007 0.00005 -0.00061 0.00005 0.00002 0.00001 0.00004 0.00012 0.00002 0.00116 0.00136 0.00024 -0.00024 0.00099 -0.00310 -0.00062 0.00339 -0.00106 0.00030 -0.00123 -0.00014 -0.00091 -0.00100 -0.00016 -0.00174 0.00201 0.00086 -0.00149 0.00049 0.00001 -0.00001 -0.00047 -0.00168 0.00157 0.00013 0.00126 0.00133 -0.00080 0.00393 -0.00504 0.00032 -0.00005 -0.00216 0.00102 -0.00108 0.00179 0.00021 0.00022 0.00135 -0.00076 0.00243 0.00136 -0.00394 0.00018 -0.00003 0.00004 0.00039 0.00024 -0.00029 0.00224 -0.00062 -0.00019 -0.00033 0.00073 0.00012 0.00070 -0.00159 0.00019 0.00036 -0.00074 0.00003 -0.00017 -0.00405 -0.00016 0.00262 0.00017 -0.00074 -0.00350 0.00111 -0.00009 0.00048 -0.00010 -0.00031 -0.00062 0.00201 0.00058 -0.00013 0.00093 -0.00098 0.00109 -0.00106 -0.00139 0.00191 -0.00060 -0.00053 -0.00107 -0.00012 -0.00065 0.00022 0.00114 0.00027 0.00103 0.00018 0.00016 -0.00067 -0.00063 -0.00083 -0.00097 -0.00019 0.00014 -0.00001 0.00008 -0.00071 0.00056 -0.00026 0.00150 0.00056 -0.00025 -0.00061 -0.00005 0.00003 0.00119 0.00118 0.00348 0.00026 -0.00031 0.00199 -0.00123 -0.00083 -0.00239 0.00008 -0.00170 -0.00326 -0.00079 0.00086 0.00080 -0.00055 0.00273 0.00267 0.00132 0.00248 0.00224 -0.00257 0.00273 0.00249 -0.00232 -0.00084 -0.00108 -0.00589 -0.00047 -0.00049 0.00027 0.00024 -0.00322 -0.00325 -0.00336 -0.00038 0.00003 -0.00295 0.00004 0.00044 -0.00231 0.00068 0.00108 -0.00085 -0.00143 -0.00048 0.00020 -0.00038 0.00057 0.00002 0.00067 -0.00023 0.00042 -0.00073 -0.00080 -0.00055 -0.00061 -0.00244 -0.00250 0.00397 0.00346 -0.00490 -0.00508 -0.00298 0.00074 -0.00060 0.00279 0.00089 -0.00025 0.00566 0.00125 -0.00246 0.00077 0.00146 -0.00225 0.00098 0.00129 -0.00242 0.00081 0.02098 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1439.5213983829 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) -0.0480830113 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.751672 0.000000 3.239547 3.893443 0.000000 2.801092 3.556549 3.993332 0.000000 3.391320 4.236592 3.746298 0.981438 0.000000 3.806390 3.010140 3.277441 5.567030 5.806903 0.000000 3.314836 2.180117 3.578508 5.073382 5.452812 0.977587 0.000000 3.559753 4.097346 4.937799 0.981478 1.568299 6.315708 5.738221 0.000000 3.287943 2.959191 2.364570 5.044998 5.198907 0.979918 1.540691 5.880181 0.000000 2.726657 0.989436 4.376110 4.175730 4.825160 2.819685 1.858643 4.613527 3.073893 0.000000 3.243452 1.564632 5.282222 4.763646 5.515663 3.515620 2.546994 5.083296 3.868742 0.964889 0.000000 2.792180 3.452275 0.991317 4.262478 4.219050 2.796085 3.102143 5.219752 1.821989 3.993694 4.826610 0.000000 3.398179 4.246665 1.565633 4.959326 4.856145 3.418943 3.849561 5.935971 2.457852 4.833867 5.610434 0.964975 0.000000 3.563678 2.899821 4.091185 2.787866 3.110942 4.197567 3.605711 3.011407 4.116762 2.794880 3.497612 4.356629 5.307235 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4.828679 3.706770 4.182610 5.082619 3.926791 3.805130 3.696273 4.282587 3.734649 3.714436 2.899675 3.210410 3.242621 2.332442 6.537567 6.521334 6.916232 5.323234 4.744254 5.938647 0.985708 0.000000 0.980348 2.153842 2.338030 3.139502 3.478083 3.272588 3.016695 4.029843 2.574598 3.005861 3.691076 1.817151 2.435714 3.698542 3.182383 3.413643 6.346232 7.231701 6.509717 4.642137 4.760926 4.123190 5.748019 5.965185 5.843196 6.968926 6.154590 7.255095 6.117482 5.296033 6.095366 3.704234 3.894048 3.793621 5.267669 4.485675 5.732477 7.907557 7.256453 7.902588 4.535427 5.164994 0.000000 5.409820 6.404379 4.440043 3.383304 2.415507 7.262639 7.173101 3.732282 6.523726 6.963484 7.755252 5.215253 5.584068 4.997727 4.291403 5.749948 3.215117 3.540387 3.837448 5.009048 5.872629 4.867824 4.825141 5.709762 4.864670 5.248416 5.084530 5.807447 5.102004 5.044838 4.325929 3.433304 3.880910 2.469071 7.455512 7.307431 7.739424 6.880245 6.274223 7.487023 0.965113 1.560239 5.183063 0.000000 0.977850 2.185005 3.317308 1.828054 2.475305 4.358734 3.846722 2.601795 3.821609 3.064929 3.628278 3.155598 3.823322 3.091954 2.320627 2.972645 5.608251 6.447851 5.948433 4.789284 5.140653 4.059106 4.282431 4.466501 4.490165 6.683089 6.004499 6.845514 5.083983 4.359425 5.127159 4.148694 4.250022 3.892677 5.984389 5.333246 6.588316 7.262662 6.484322 7.345259 3.989225 4.527458 1.545353 4.631803 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:-2.5224,-2.4999,-.3916;-2.4751,-1.4462,-1.7901;-2.546,-.212,1.9019;.2024,-2.5926,.2508;.5046,-2.2394,1.1152;-3.8903,1.0265,-.8185;-3.4277,.4923,-1.494;1.0086,-2.9127,-.2085;-3.7612,.5192,.0099;-2.3736,-.7092,-2.4425;-2.5804,-1.0819,-3.3081;-3.3484,-.5489,1.4271;-4.006,-.7386,2.1073;.0948,-.2285,-1.2229;.0642,-1.0467,-.6774;-.6749,-.3051,-1.8216;3.073,.081,1.4387;3.942,.0368,1.8571;2.8715,1.0447,1.326;-.2131,1.9411,.4319;-.9532,2.4863,.0824;-.1267,1.1817,-.1898;2.5614,-3.205,-1.1087;2.392,-3.5885,-1.9781;2.7625,-2.2598,-1.2799;2.4148,2.6536,.8429;1.457,2.5007,.6846;2.8168,2.6391,-.0505;2.8712,-.4207,-1.3065;1.9053,-.3026,-1.4254;3.0047,-.3116,-.3397;-1.1145,.4584,2.5792;-.8074,1.0459,1.8519;-.4037,-.2099,2.6572;-2.4009,3.304,-.5679;-2.9859,2.5116,-.6456;-2.8086,3.8555,.111;3.5806,2.2735,-1.6954;3.3571,1.3182,-1.6863;3.0411,2.6516,-2.4006;1.0302,-1.3445,2.5683;1.8079,-.8292,2.2502;-2.8536,-1.8741,.2866;1.3282,-1.8283,3.3484;-1.5754,-2.6101,-.1746; 0.3206614 0.2284755 0.1957302 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= 1.21D-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= 522 520 521 522 522 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22751559073 -1147.22751559 1 1.143316284328e+03 -5.590594146495e+03 1.860561811922e+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. 13768 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= 770000000 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= 6.57D+01 1.45D+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= 1.92D+00 1.26D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 1.87D-02 1.24D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.01D-05 4.99D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 9.91D-08 1.78D-05. 74 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.11D-10 5.67D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 8.26D-14 1.82D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.22D-15 2.67D-09. 2 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 4.68D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 759 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.861 -0.726 169.869 0.472 -1.216 166.795 155.673 -1.000 156.274 1.123 -1.060 156.183 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16984.700S Thu Jul 18 22:24:04 2024 -19.13117 -19.13076 -19.12756 -19.12673 -19.12513 -19.12400 -19.12141 -19.12100 -19.12066 -19.11760 -19.11506 -19.11386 -19.11347 -19.11203 -19.11155 -1.03097 -1.02469 -1.02126 -1.01869 -1.01608 -1.01494 -1.01174 -1.01010 -1.00612 -1.00421 -0.99914 -0.99403 -0.99337 -0.99051 -0.98723 -0.54428 -0.54357 -0.53893 -0.53667 -0.53603 -0.53354 -0.53144 -0.53071 -0.52786 -0.52725 -0.52680 -0.52105 -0.52018 -0.51982 -0.51939 -0.44501 -0.43511 -0.43156 -0.42903 -0.41356 -0.41007 -0.40617 -0.40010 -0.39823 -0.39576 -0.39107 -0.38517 -0.37988 -0.37760 -0.36382 -0.33260 -0.32794 -0.32775 -0.32668 -0.32596 -0.32455 -0.32327 -0.32184 -0.32094 -0.31887 -0.31776 -0.31534 -0.31462 -0.31362 -0.31207 -0.00109 0.02469 0.03531 0.03841 0.05505 0.05727 0.06712 0.07837 0.08342 0.09227 0.09939 0.10687 0.10818 0.11061 0.11376 0.11907 0.12794 0.13338 0.13654 0.13908 0.14293 0.14751 0.14812 0.15413 0.15778 0.16498 0.16882 0.17390 0.17531 0.17836 0.18299 0.18856 0.19305 0.19584 0.19835 0.20262 0.20775 0.21256 0.21413 0.22066 0.22491 0.22887 0.23372 0.23756 0.23932 0.24523 0.24539 0.25144 0.25661 0.25943 0.26277 0.26336 0.26620 0.26745 0.27129 0.27607 0.27762 0.28041 0.28441 0.28620 0.29120 0.29236 0.29403 0.29757 0.29832 0.29927 0.30311 0.30719 0.31544 0.32203 0.32680 0.33568 0.34556 0.36871 0.37681 0.39335 0.40227 0.42030 0.43172 0.43589 0.44963 0.46272 0.46894 0.47899 0.48663 0.48707 0.49972 0.50443 0.52130 0.52647 0.53279 0.53498 0.54795 0.55625 0.56018 0.56227 0.56795 0.57506 0.57766 0.58197 0.58809 0.59027 0.60070 0.60660 0.61134 0.61922 0.62554 0.63227 0.63540 0.64832 0.66108 0.66605 0.67637 0.67787 0.68368 0.69475 0.70487 0.71468 0.73118 0.74350 0.94878 0.95284 0.95965 0.96111 0.97306 0.98684 0.98888 0.99610 0.99685 1.00233 1.00861 1.01550 1.02499 1.02699 1.03703 1.04014 1.04499 1.05219 1.05752 1.05948 1.06259 1.06848 1.07005 1.08334 1.08844 1.09195 1.09482 1.09798 1.10145 1.10892 1.11819 1.12187 1.12329 1.12976 1.13345 1.13649 1.13895 1.14668 1.16465 1.17008 1.18234 1.19276 1.20016 1.20456 1.22217 1.24414 1.25760 1.26444 1.26733 1.27179 1.27627 1.28356 1.28609 1.29388 1.30044 1.30437 1.31671 1.32259 1.32588 1.33553 1.34348 1.34943 1.35839 1.36766 1.37404 1.37875 1.39292 1.39627 1.40747 1.41630 1.42255 1.42553 1.43588 1.43982 1.45651 1.46199 1.46770 1.48246 1.48870 1.50025 1.50401 1.51287 1.52114 1.53028 1.54632 1.55248 1.55989 1.56834 1.57323 1.57606 1.59583 1.60323 1.60760 1.61894 1.62133 1.62667 1.64133 1.65048 1.66091 1.67574 1.68442 1.69281 1.70461 1.71267 1.72047 1.72320 1.72416 1.74946 1.75518 1.76948 1.77349 1.78570 1.79558 1.81041 1.82139 1.83075 1.84108 1.85386 1.86541 1.90840 2.02911 2.03169 2.03499 2.04287 2.05102 2.05221 2.05255 2.21484 2.23859 2.24970 2.25400 2.26777 2.28219 2.28364 2.30606 2.31768 2.32978 2.34206 2.34543 2.34815 2.37730 2.38835 2.39749 2.41033 2.42899 2.44221 2.45334 2.47778 2.49513 2.51017 2.54362 2.57337 2.58033 2.58468 2.59581 2.60622 2.60871 2.67096 2.68831 2.70088 2.71229 2.71679 2.72970 2.73818 2.74346 2.75052 2.75502 2.75632 2.77440 2.78366 2.79246 2.79370 2.81796 2.82855 2.84175 2.84915 2.86322 2.87932 2.90285 2.91311 3.07309 3.07591 3.07655 3.07933 3.08677 3.09213 3.09733 3.10202 3.10540 3.11309 3.11489 3.11984 3.12185 3.12404 3.12690 3.13330 3.13895 3.13979 3.14384 3.15002 3.15805 3.16023 3.16905 3.17168 3.18288 3.18940 3.19719 3.20126 3.21425 3.21881 3.28850 3.29696 3.30670 3.31457 3.31652 3.31668 3.32338 3.32941 3.33865 3.35497 3.35948 3.36966 3.37956 3.38216 3.40301 3.68590 3.69793 3.70260 3.71029 3.71708 3.72653 3.73297 3.73748 3.74811 3.75524 3.75984 3.77190 3.78179 3.79649 3.80871 3.89873 3.90811 3.91882 3.92705 3.92957 3.93592 3.93936 3.94052 3.95108 3.95896 3.96354 3.96864 3.97054 3.99080 4.01794 5.01147 5.01658 5.02060 5.02344 5.03262 5.03510 5.04732 5.04831 5.05484 5.06334 5.07721 5.08812 5.13462 5.17287 5.23266 5.34641 5.38860 5.39782 5.41575 5.42848 5.44342 5.45122 5.46157 5.46327 5.47667 5.49426 5.49726 5.50940 5.53940 5.58260 5.66223 5.66812 5.66999 5.67192 5.67337 5.68096 5.69954 5.70308 5.71365 5.72952 5.74233 5.75519 5.75863 5.77748 5.79377 49.87032 49.88342 49.89335 49.90636 49.91068 49.91648 49.92851 49.93195 49.93611 49.94367 49.95518 49.96321 49.96582 49.97324 49.99373 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 -0.759690 0.390997 0.423947 -0.848833 0.419304 -0.728353 0.359926 0.428274 0.372487 -0.755907 0.352327 -0.773485 0.343820 -0.777632 0.393384 0.411142 -0.746273 0.342879 0.411695 -0.851915 0.467054 0.396571 -0.734690 0.317056 0.407626 -0.795617 0.400945 0.397115 -0.736256 0.357912 0.373307 -0.797765 0.396935 0.398343 -0.758131 0.415524 0.317755 -0.729299 0.406533 0.315893 -0.745393 0.392981 0.391888 0.348777 0.386842 -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 0.019040 -0.001256 0.004061 -0.012583 -0.005718 0.026894 0.008301 0.011709 -0.010008 0.002444 -0.005037 -0.002487 -0.024852 -0.006873 -0.003635 0.00000 5.66030812e-01 -1.87653372e+00 2.11323720e-01 1.68860949e+02 -7.25718094e-01 1.69869115e+02 4.72196578e-01 -1.21619916e+00 1.66795186e+02 -6.4928 -1.9924 -0.0011 -0.0009 -0.0008 10.3716 28.6148 34.1595 39.7913 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 28.5567 34.1404 39.7343 44.6204 47.2980 50.6580 54.5545 57.2158 62.4134 63.6479 65.6036 71.1869 75.3633 78.3615 81.1955 98.6039 132.2424 143.6140 150.6952 160.0219 174.1128 175.8654 182.7762 188.8714 193.2259 194.5022 200.6136 209.4028 221.2373 223.1591 230.8268 231.8007 235.8533 240.7350 246.0521 249.0927 252.0446 255.3534 260.8906 267.2579 269.9479 275.4660 279.2130 285.6781 291.0817 294.2535 371.9821 406.5168 430.0568 448.3224 452.6176 474.4824 497.8899 528.9686 542.2410 552.8454 561.9778 565.0581 575.4276 585.3123 608.0325 613.5894 617.6912 633.0184 641.8275 659.7491 661.9004 689.2243 692.7134 700.3288 717.9233 730.1467 737.3027 747.9397 754.7883 772.3916 784.4689 795.2325 823.3360 840.8686 866.5505 877.8704 887.7092 928.4305 1605.9036 1607.2619 1612.7335 1613.8360 1614.9137 1620.8777 1624.2138 1637.8302 1639.2816 1651.5465 1653.6116 1655.4607 1659.9215 1665.2844 1666.9723 3242.4143 3252.2480 3292.4806 3309.7483 3346.6104 3371.9029 3393.9216 3412.3024 3422.1959 3440.3440 3444.8882 3462.2767 3475.9895 3483.2487 3486.0006 3498.9883 3510.3668 3514.4156 3529.1959 3536.6886 3549.2303 3561.1441 3566.9004 3825.5374 3828.1100 3829.2329 3830.7223 3831.0242 3831.5166 3833.2351 5.9197 5.7072 5.7816 6.3173 5.9910 5.8494 5.7050 5.8757 6.7737 5.2771 6.7813 6.6813 6.5101 6.6148 6.5069 7.1171 5.4771 6.1545 5.5890 5.0868 4.8386 3.6002 3.7498 3.7688 5.0107 6.4644 4.1558 3.7664 2.7879 5.0658 4.9196 4.8664 3.2888 2.8052 1.1981 1.7085 1.6322 2.5032 1.5278 3.2866 1.8965 2.8013 2.2184 2.8264 4.0115 1.8491 1.0722 1.0763 1.0659 1.0795 1.0536 1.0538 1.0738 1.0379 1.0308 1.0334 1.0452 1.0304 1.0400 1.0497 1.0359 1.0332 1.0397 1.0409 1.0413 1.0594 1.0593 1.0506 1.0649 1.0490 1.0441 1.0613 1.0453 1.0447 1.0405 1.0493 1.0272 1.0420 1.0501 1.0336 1.0374 1.0320 1.0331 1.0348 1.0746 1.0725 1.0745 1.0739 1.0724 1.0734 1.0716 1.0723 1.0703 1.0713 1.0710 1.0700 1.0674 1.0673 1.0687 1.0667 1.0665 1.0665 1.0659 1.0595 1.0650 1.0593 1.0678 1.0747 1.0606 1.0666 1.0568 1.0572 1.0791 1.0622 1.0809 1.0721 1.0567 1.0643 1.0692 1.0681 1.0726 1.0710 1.0664 1.0675 1.0677 1.0664 1.0665 1.0669 1.0671 0.0028 0.0039 0.0054 0.0074 0.0079 0.0088 0.0100 0.0113 0.0155 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF108/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/ CONF108 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 1439.5213983829 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) -0.0480830113 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.751672 0.000000 3.239547 3.893443 0.000000 2.801092 3.556549 3.993332 0.000000 3.391320 4.236592 3.746298 0.981438 0.000000 3.806390 3.010140 3.277441 5.567030 5.806903 0.000000 3.314836 2.180117 3.578508 5.073382 5.452812 0.977587 0.000000 3.559753 4.097346 4.937799 0.981478 1.568299 6.315708 5.738221 0.000000 3.287943 2.959191 2.364570 5.044998 5.198907 0.979918 1.540691 5.880181 0.000000 2.726657 0.989436 4.376110 4.175730 4.825160 2.819685 1.858643 4.613527 3.073893 0.000000 3.243452 1.564632 5.282222 4.763646 5.515663 3.515620 2.546994 5.083296 3.868742 0.964889 0.000000 2.792180 3.452275 0.991317 4.262478 4.219050 2.796085 3.102143 5.219752 1.821989 3.993694 4.826610 0.000000 3.398179 4.246665 1.565633 4.959326 4.856145 3.418943 3.849561 5.935971 2.457852 4.833867 5.610434 0.964975 0.000000 3.563678 2.899821 4.091185 2.787866 3.110942 4.197567 3.605711 3.011407 4.116762 2.794880 3.497612 4.356629 5.307235 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3.401319 3.547380 5.751692 3.429247 4.313176 5.184127 4.093558 4.880563 3.189362 3.754295 3.390308 4.882197 5.754378 4.272419 0.983423 0.000000 4.397028 3.870616 3.488618 3.814122 3.715509 3.818912 3.615639 4.248851 3.699825 3.701140 4.568192 3.998537 4.900333 1.762055 2.289099 2.274568 3.755242 4.696252 3.362402 0.985255 1.568202 0.000000 5.182356 5.378147 6.641265 2.790713 3.179406 7.721026 7.048980 1.818538 7.422708 5.688739 5.981896 6.957782 7.717306 3.867364 3.328627 4.403560 4.189108 4.605517 4.907462 6.045946 6.794226 5.226157 0.000000 5.277652 5.321080 7.130062 3.279317 3.866612 7.881006 7.124364 2.345610 7.660778 5.587180 5.725108 7.333921 8.108440 4.139679 3.683823 4.495690 5.059965 5.500306 5.710754 6.570455 7.234545 5.682954 0.965180 0.000000 5.364457 5.324974 6.518985 3.001328 3.291696 7.434577 6.777844 2.156495 7.207359 5.489566 5.835063 6.899153 7.720136 3.353540 3.019138 3.991282 3.600936 4.062795 4.209769 5.425161 6.179636 4.623809 0.981361 1.545982 0.000000 7.242845 6.903106 5.826034 5.724352 5.259713 6.720286 6.653384 5.836682 6.587360 6.710538 7.492518 6.619013 7.371074 4.237544 4.639975 5.039843 2.721512 3.195124 1.740898 2.753638 3.456880 3.113273 6.176855 6.850008 5.363709 0.000000 6.480744 6.096250 4.986452 5.263451 4.853942 5.746897 5.713225 5.504853 5.622471 5.895435 6.714044 5.739601 6.508609 3.597626 4.047146 4.324215 3.005814 3.690594 2.128870 1.779442 2.484418 2.238919 6.081956 6.711350 5.312829 0.982719 0.000000 7.418431 6.908024 6.379678 5.856353 5.523137 6.940881 6.759188 5.841004 6.911484 6.623692 7.320420 7.096196 7.913031 4.123996 4.642768 4.898709 2.971082 3.417193 2.107128 3.146463 3.775459 3.287532 5.944624 6.532941 5.051155 0.979802 1.551944 0.000000 5.852484 5.465271 6.299448 3.776898 3.843591 6.931872 6.367530 3.299258 6.826852 5.374173 5.845019 6.795021 7.684498 2.784342 2.943936 3.585219 2.797928 3.371053 3.012814 4.255934 5.000560 3.577980 2.808450 3.273491 1.842544 3.778842 3.807732 3.308006 0.000000 5.049961 4.541975 5.558164 3.309674 3.488269 5.976993 5.392417 3.016241 5.903024 4.416904 4.926878 5.983229 6.900321 1.823365 2.121997 2.610501 3.116683 3.877867 3.212263 3.601581 4.268768 2.803356 2.992431 3.367427 2.141666 3.760849 3.537160 3.372648 0.980312 0.000000 5.944817 5.781000 5.987066 3.661255 3.476203 7.039978 6.584456 3.281411 6.825753 5.788431 6.371712 6.598481 7.437807 3.042144 3.049751 3.966835 1.822518 2.413674 2.152137 4.003055 4.865337 3.472471 3.026482 3.714535 2.176760 3.246404 3.369492 2.970798 0.982007 1.545128 0.000000 4.422596 4.956785 1.719719 4.057630 3.470270 4.424034 4.684354 4.862407 3.689211 5.307154 6.259551 2.707802 3.164888 4.048429 3.776323 4.488111 4.356441 5.125140 4.219297 2.760781 3.220624 3.027565 6.366565 7.031463 6.108410 4.504368 3.791158 5.208232 5.635343 5.072991 5.106946 0.000000 4.532867 4.717605 2.146534 4.101430 3.613436 4.078666 4.285724 4.817999 3.520729 4.896402 5.856328 3.029901 3.671641 3.448464 3.396502 3.916247 4.019881 4.855393 3.716303 1.780729 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2.191499 2.143306 6.239320 5.471377 5.945163 6.192652 6.537716 6.905317 0.981122 0.000000 7.843917 6.898817 7.611026 6.526122 6.535819 7.293067 6.879695 6.316489 7.525293 6.373060 6.809147 8.106799 9.026472 4.285234 5.050635 4.783945 4.620566 5.077149 4.061875 4.372387 4.706085 4.133227 6.016545 6.287995 5.045377 3.303495 3.471463 2.360878 3.265737 3.311835 3.609600 6.846735 5.955921 6.755491 5.779272 6.278955 6.478900 0.965115 1.545329 0.000000 4.766207 5.594043 3.809918 2.759264 1.785630 6.426767 6.304706 3.189077 5.742531 6.090734 6.901996 4.594254 5.093427 4.061198 3.399498 4.822763 2.735233 3.300367 3.262240 4.111660 4.978860 3.914999 4.396148 5.249683 4.318269 4.569406 4.303043 5.091142 4.388263 4.219154 3.663670 2.801858 3.099053 1.830625 6.573984 6.428684 6.914775 6.146025 5.532345 6.686071 0.000000 5.340617 5.920267 4.411192 3.112034 2.230587 6.732794 6.570976 3.320416 6.152472 6.286554 7.086357 5.229105 5.816408 3.918924 3.414524 4.797805 1.757161 2.336382 2.344546 3.881471 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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:-2.5224,-2.4999,-.3916;-2.4751,-1.4462,-1.7901;-2.546,-.212,1.9019;.2024,-2.5926,.2508;.5046,-2.2394,1.1152;-3.8903,1.0265,-.8185;-3.4277,.4923,-1.494;1.0086,-2.9127,-.2085;-3.7612,.5192,.0099;-2.3736,-.7092,-2.4425;-2.5804,-1.0819,-3.3081;-3.3484,-.5489,1.4271;-4.006,-.7386,2.1073;.0948,-.2285,-1.2229;.0642,-1.0467,-.6774;-.6749,-.3051,-1.8216;3.073,.081,1.4387;3.942,.0368,1.8571;2.8715,1.0447,1.326;-.2131,1.9411,.4319;-.9532,2.4863,.0824;-.1267,1.1817,-.1898;2.5614,-3.205,-1.1087;2.392,-3.5885,-1.9781;2.7625,-2.2598,-1.2799;2.4148,2.6536,.8429;1.457,2.5007,.6846;2.8168,2.6391,-.0505;2.8712,-.4207,-1.3065;1.9053,-.3026,-1.4254;3.0047,-.3116,-.3397;-1.1145,.4584,2.5792;-.8074,1.0459,1.8519;-.4037,-.2099,2.6572;-2.4009,3.304,-.5679;-2.9859,2.5116,-.6456;-2.8086,3.8555,.111;3.5806,2.2735,-1.6954;3.3571,1.3182,-1.6863;3.0411,2.6516,-2.4006;1.0302,-1.3445,2.5683;1.8079,-.8292,2.2502;-2.8536,-1.8741,.2866;1.3282,-1.8283,3.3484;-1.5754,-2.6101,-.1746; 0.3206614 0.2284755 0.1957302 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= 1.21D-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= 522 520 521 522 522 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22751559077 -1147.22751559 1 1.143316262472e+03 -5.590594139963e+03 1.860561827247e+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. PT223.300S Thu Jul 18 22:24:20 2024 -19.13117 -19.13076 -19.12756 -19.12673 -19.12513 -19.12400 -19.12141 -19.12100 -19.12066 -19.11760 -19.11506 -19.11386 -19.11347 -19.11203 -19.11155 -1.03097 -1.02469 -1.02126 -1.01869 -1.01608 -1.01494 -1.01174 -1.01010 -1.00612 -1.00421 -0.99914 -0.99403 -0.99337 -0.99051 -0.98723 -0.54428 -0.54357 -0.53893 -0.53667 -0.53603 -0.53354 -0.53144 -0.53071 -0.52786 -0.52725 -0.52680 -0.52105 -0.52018 -0.51982 -0.51939 -0.44501 -0.43511 -0.43156 -0.42903 -0.41356 -0.41007 -0.40617 -0.40010 -0.39823 -0.39576 -0.39107 -0.38517 -0.37988 -0.37760 -0.36382 -0.33260 -0.32794 -0.32775 -0.32668 -0.32596 -0.32455 -0.32327 -0.32184 -0.32094 -0.31887 -0.31776 -0.31534 -0.31462 -0.31362 -0.31207 -0.00109 0.02469 0.03531 0.03841 0.05505 0.05727 0.06712 0.07837 0.08342 0.09227 0.09939 0.10687 0.10818 0.11061 0.11376 0.11907 0.12794 0.13338 0.13654 0.13908 0.14293 0.14751 0.14812 0.15413 0.15778 0.16498 0.16882 0.17390 0.17531 0.17836 0.18299 0.18856 0.19305 0.19584 0.19835 0.20262 0.20775 0.21256 0.21413 0.22066 0.22491 0.22887 0.23372 0.23756 0.23932 0.24523 0.24539 0.25144 0.25661 0.25943 0.26277 0.26336 0.26620 0.26745 0.27129 0.27607 0.27762 0.28041 0.28441 0.28620 0.29120 0.29236 0.29403 0.29757 0.29832 0.29927 0.30311 0.30719 0.31544 0.32203 0.32680 0.33568 0.34556 0.36871 0.37681 0.39335 0.40227 0.42030 0.43172 0.43589 0.44963 0.46272 0.46894 0.47899 0.48663 0.48707 0.49972 0.50443 0.52130 0.52647 0.53279 0.53498 0.54795 0.55625 0.56018 0.56227 0.56795 0.57506 0.57766 0.58197 0.58809 0.59027 0.60070 0.60660 0.61134 0.61922 0.62554 0.63227 0.63540 0.64832 0.66108 0.66605 0.67637 0.67787 0.68368 0.69475 0.70487 0.71468 0.73118 0.74350 0.94878 0.95284 0.95965 0.96111 0.97306 0.98684 0.98888 0.99610 0.99685 1.00233 1.00861 1.01550 1.02499 1.02699 1.03703 1.04014 1.04499 1.05219 1.05752 1.05948 1.06259 1.06848 1.07005 1.08334 1.08844 1.09195 1.09482 1.09798 1.10145 1.10892 1.11819 1.12187 1.12329 1.12976 1.13345 1.13649 1.13895 1.14668 1.16465 1.17008 1.18234 1.19276 1.20016 1.20456 1.22217 1.24414 1.25760 1.26444 1.26733 1.27179 1.27627 1.28356 1.28609 1.29388 1.30044 1.30437 1.31671 1.32259 1.32588 1.33553 1.34348 1.34943 1.35839 1.36766 1.37404 1.37875 1.39292 1.39627 1.40747 1.41630 1.42255 1.42553 1.43588 1.43982 1.45651 1.46199 1.46770 1.48246 1.48870 1.50025 1.50401 1.51287 1.52114 1.53028 1.54632 1.55248 1.55989 1.56834 1.57323 1.57606 1.59583 1.60323 1.60760 1.61894 1.62133 1.62667 1.64133 1.65048 1.66091 1.67574 1.68442 1.69281 1.70461 1.71267 1.72047 1.72320 1.72416 1.74946 1.75518 1.76948 1.77349 1.78570 1.79558 1.81041 1.82139 1.83075 1.84108 1.85386 1.86541 1.90840 2.02911 2.03169 2.03499 2.04287 2.05102 2.05221 2.05255 2.21484 2.23859 2.24970 2.25400 2.26777 2.28219 2.28364 2.30606 2.31768 2.32978 2.34206 2.34543 2.34815 2.37730 2.38835 2.39749 2.41033 2.42899 2.44221 2.45334 2.47778 2.49513 2.51017 2.54362 2.57337 2.58033 2.58468 2.59581 2.60622 2.60871 2.67096 2.68831 2.70088 2.71229 2.71679 2.72970 2.73818 2.74346 2.75052 2.75502 2.75632 2.77440 2.78366 2.79246 2.79370 2.81796 2.82855 2.84175 2.84915 2.86322 2.87932 2.90285 2.91311 3.07309 3.07591 3.07655 3.07933 3.08677 3.09213 3.09733 3.10202 3.10540 3.11309 3.11489 3.11984 3.12185 3.12404 3.12690 3.13330 3.13895 3.13979 3.14384 3.15002 3.15805 3.16023 3.16905 3.17168 3.18288 3.18940 3.19719 3.20126 3.21425 3.21881 3.28850 3.29696 3.30670 3.31457 3.31652 3.31668 3.32338 3.32941 3.33865 3.35497 3.35948 3.36966 3.37956 3.38216 3.40301 3.68590 3.69793 3.70260 3.71029 3.71708 3.72653 3.73297 3.73748 3.74811 3.75524 3.75984 3.77190 3.78179 3.79649 3.80871 3.89873 3.90811 3.91882 3.92705 3.92957 3.93592 3.93936 3.94052 3.95108 3.95896 3.96354 3.96864 3.97054 3.99080 4.01794 5.01147 5.01658 5.02060 5.02344 5.03262 5.03510 5.04732 5.04831 5.05484 5.06334 5.07721 5.08812 5.13462 5.17287 5.23266 5.34641 5.38860 5.39782 5.41575 5.42849 5.44342 5.45122 5.46157 5.46327 5.47667 5.49426 5.49726 5.50940 5.53941 5.58260 5.66223 5.66812 5.66999 5.67192 5.67337 5.68096 5.69954 5.70308 5.71365 5.72952 5.74233 5.75519 5.75863 5.77748 5.79377 49.87032 49.88342 49.89335 49.90636 49.91068 49.91648 49.92851 49.93195 49.93611 49.94367 49.95518 49.96321 49.96582 49.97324 49.99373 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 -0.759690 0.390997 0.423947 -0.848833 0.419304 -0.728352 0.359926 0.428274 0.372487 -0.755907 0.352327 -0.773485 0.343820 -0.777632 0.393384 0.411142 -0.746273 0.342879 0.411695 -0.851915 0.467054 0.396570 -0.734689 0.317056 0.407626 -0.795617 0.400945 0.397115 -0.736257 0.357912 0.373307 -0.797765 0.396935 0.398342 -0.758131 0.415524 0.317755 -0.729299 0.406533 0.315893 -0.745393 0.392981 0.391888 0.348777 0.386842 -0.00000 1.4387 -4.7697 0.5371 5.0108 -115.0501 -123.0487 -80.3291 -10.5259 2.1999 -1.0415 -8.9074 -16.9061 25.8135 -10.5259 2.1999 -1.0415 -7.5584 7.7926 -33.4500 -24.8750 -39.5425 101.8085 11.7247 -73.8935 -12.6979 -30.7025 -4098.8475 -2531.4753 -1166.4766 -86.1426 39.4000 -238.4722 79.7953 140.7798 -76.0758 -1250.5181 -671.4833 -504.5295 49.8433 -141.7857 11.9342 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF108 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2275156 RMSD=1.870e-09 Dipole=-1.3464446,0.3021941,1.4079036 Quadrupole=2.8838311,-9.4187518,6.5349208,-1.7173043,9.1812271,-13.8740182 PG=C01 [X(H30O15)] 0 -0.2712247049 3.3240577727 1.2832453169 0 -0.4279632934 3.3213938359 -0.4613983252 0 2.3858328187 1.4840399484 1.5047102612 0 -1.5458934611 0.9068860217 1.8985644054 0 -1.0319661641 0.1876008337 2.3248592138 0 2.4180620455 3.0154282329 -1.3927764511 0 1.457296801 3.1226568524 -1.5380639518 0 -2.4564878467 0.5589973039 1.7841526814 0 2.4910609365 2.8363629858 -0.4321275581 0 -0.3983252323 3.1451967606 -1.4345686942 0 -0.9796816617 3.795829003 -1.846530782 0 2.3840454019 2.4628838212 1.3479584518 0 3.0215783945 2.8377734838 1.9677859277 0 -0.8612267942 0.4706139068 -0.7684743927 0 -1.0397005608 0.6641139018 0.179458783 0 -0.7923429564 1.3511286923 -1.1888674722 0 -0.9305509642 -3.067746364 1.109013452 0 -1.2287402207 -3.9096065271 1.4756500117 0 -0.2928139365 -3.2942114823 0.3851695643 0 1.5377406989 -0.8520445199 -0.9575681937 0 2.1027179392 -0.364991471 -1.5984282733 0 0.6870277234 -0.3561817084 -0.9238899066 0 -4.0226677771 -0.2509087114 1.3389415153 0 -4.634204113 0.3753570064 0.9322645965 0 -3.6603697285 -0.7766226069 0.5936665539 0 0.6795350991 -3.4669510419 -1.0485055414 0 1.0522818518 -2.5587046889 -1.091933481 0 -0.0512431611 -3.4640210261 -1.7011661636 0 -2.6242013364 -1.6802323306 -0.6330412273 0 -2.0610751475 -0.9011716532 -0.8253037836 0 -2.1046622839 -2.1895582618 0.0265067404 0 2.3380606254 -0.2317370637 1.6108197677 0 2.117563559 -0.4815287515 0.6848447874 0 1.5664287802 -0.5409721165 2.1275359423 0 3.0756160921 0.6870454259 -2.6633350906 0 2.8906106522 1.5482547926 -2.2158233662 0 4.0170391507 0.5259463142 -2.5254244615 0 -1.6154991434 -3.3259932341 -2.6792709507 0 -2.0600394783 -2.7185130804 -2.0500233406 0 -1.4625555921 -2.7985744041 -3.4729233401 0 0.00405303 -1.1709420323 2.8439916455 0 -0.3069107001 -1.9214948407 2.2857869503 0 0.6706126961 3.06746857 1.3737277672 0 -0.0325760678 -1.4810166405 3.7572025825 0 -0.7649367557 2.5211814764 1.5436847144 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:-.2712,3.3241,1.2832;-.428,3.3214,-.4614;2.3858,1.484,1.5047;-1.5459,.9069,1.8986;-1.032,.1876,2.3249;2.4181,3.0154,-1.3928;1.4573,3.1227,-1.5381;-2.4565,.559,1.7842;2.4911,2.8364,-.4321;-.3983,3.1452,-1.4346;-.9797,3.7958,-1.8465;2.384,2.4629,1.348;3.0216,2.8378,1.9678;-.8612,.4706,-.7685;-1.0397,.6641,.1795;-.7923,1.3511,-1.1889;-.9306,-3.0677,1.109;-1.2287,-3.9096,1.4756;-.2928,-3.2942,.3852;1.5377,-.852,-.9576;2.1027,-.365,-1.5984;.687,-.3562,-.9239;-4.0227,-.2509,1.3389;-4.6342,.3754,.9323;-3.6604,-.7766,.5937;.6795,-3.467,-1.0485;1.0523,-2.5587,-1.0919;-.0512,-3.464,-1.7012;-2.6242,-1.6802,-.633;-2.0611,-.9012,-.8253;-2.1047,-2.1896,.0265;2.3381,-.2317,1.6108;2.1176,-.4815,.6848;1.5664,-.541,2.1275;3.0756,.687,-2.6633;2.8906,1.5483,-2.2158;4.017,.5259,-2.5254;-1.6155,-3.326,-2.6793;-2.06,-2.7185,-2.05;-1.4626,-2.7986,-3.4729;.0041,-1.1709,2.844;-.3069,-1.9215,2.2858;.6706,3.0675,1.3737;-.0326,-1.481,3.7572;-.7649,2.5212,1.5437; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF108/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/ CONF108 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 1439.5213983829 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) -0.0480830113 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.751672 0.000000 3.239547 3.893443 0.000000 2.801092 3.556549 3.993332 0.000000 3.391320 4.236592 3.746298 0.981438 0.000000 3.806390 3.010140 3.277441 5.567030 5.806903 0.000000 3.314836 2.180117 3.578508 5.073382 5.452812 0.977587 0.000000 3.559753 4.097346 4.937799 0.981478 1.568299 6.315708 5.738221 0.000000 3.287943 2.959191 2.364570 5.044998 5.198907 0.979918 1.540691 5.880181 0.000000 2.726657 0.989436 4.376110 4.175730 4.825160 2.819685 1.858643 4.613527 3.073893 0.000000 3.243452 1.564632 5.282222 4.763646 5.515663 3.515620 2.546994 5.083296 3.868742 0.964889 0.000000 2.792180 3.452275 0.991317 4.262478 4.219050 2.796085 3.102143 5.219752 1.821989 3.993694 4.826610 0.000000 3.398179 4.246665 1.565633 4.959326 4.856145 3.418943 3.849561 5.935971 2.457852 4.833867 5.610434 0.964975 0.000000 3.563678 2.899821 4.091185 2.787866 3.110942 4.197567 3.605711 3.011407 4.116762 2.794880 3.497612 4.356629 5.307235 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6.903106 5.826034 5.724352 5.259713 6.720286 6.653384 5.836682 6.587360 6.710538 7.492518 6.619013 7.371074 4.237544 4.639975 5.039843 2.721512 3.195124 1.740898 2.753638 3.456880 3.113273 6.176855 6.850008 5.363709 0.000000 6.480744 6.096250 4.986452 5.263451 4.853942 5.746897 5.713225 5.504853 5.622471 5.895435 6.714044 5.739601 6.508609 3.597626 4.047146 4.324215 3.005814 3.690594 2.128870 1.779442 2.484418 2.238919 6.081956 6.711350 5.312829 0.982719 0.000000 7.418431 6.908024 6.379678 5.856353 5.523137 6.940881 6.759188 5.841004 6.911484 6.623692 7.320420 7.096196 7.913031 4.123996 4.642768 4.898709 2.971082 3.417193 2.107128 3.146463 3.775459 3.287532 5.944624 6.532941 5.051155 0.979802 1.551944 0.000000 5.852484 5.465271 6.299448 3.776898 3.843591 6.931872 6.367530 3.299258 6.826852 5.374173 5.845019 6.795021 7.684498 2.784342 2.943936 3.585219 2.797928 3.371053 3.012814 4.255934 5.000560 3.577980 2.808450 3.273491 1.842544 3.778842 3.807732 3.308006 0.000000 5.049961 4.541975 5.558164 3.309674 3.488269 5.976993 5.392417 3.016241 5.903024 4.416904 4.926878 5.983229 6.900321 1.823365 2.121997 2.610501 3.116683 3.877867 3.212263 3.601581 4.268768 2.803356 2.992431 3.367427 2.141666 3.760849 3.537160 3.372648 0.980312 0.000000 5.944817 5.781000 5.987066 3.661255 3.476203 7.039978 6.584456 3.281411 6.825753 5.788431 6.371712 6.598481 7.437807 3.042144 3.049751 3.966835 1.822518 2.413674 2.152137 4.003055 4.865337 3.472471 3.026482 3.714535 2.176760 3.246404 3.369492 2.970798 0.982007 1.545128 0.000000 4.422596 4.956785 1.719719 4.057630 3.470270 4.424034 4.684354 4.862407 3.689211 5.307154 6.259551 2.707802 3.164888 4.048429 3.776323 4.488111 4.356441 5.125140 4.219297 2.760781 3.220624 3.027565 6.366565 7.031463 6.108410 4.504368 3.791158 5.208232 5.635343 5.072991 5.106946 0.000000 4.532867 4.717605 2.146534 4.101430 3.613436 4.078666 4.285724 4.817999 3.520729 4.896402 5.856328 3.029901 3.671641 3.448464 3.396502 3.916247 4.019881 4.855393 3.716303 1.780729 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5.696703 6.629634 4.256393 3.623741 4.998309 0.988016 0.000000 6.381583 5.642054 4.452052 7.117795 7.009435 3.168144 3.777574 7.776895 3.471099 5.248417 6.010012 4.628336 5.150187 5.185307 5.736384 5.059394 7.113537 7.949901 6.452906 3.240980 2.306018 3.798952 8.953978 9.317849 8.388565 5.409570 4.512178 5.757618 7.249442 6.470746 7.166697 4.527866 3.863786 5.365990 0.965013 1.552356 0.000000 7.856958 7.107528 7.526804 6.235278 6.142245 7.624848 7.233914 5.976836 7.738742 6.701276 7.198477 8.107159 9.004979 4.316746 4.942149 4.977385 3.858360 4.213497 3.337859 4.362064 4.874514 4.147623 5.603270 5.987968 4.625247 2.818944 3.197722 1.850037 2.813017 3.084719 2.975231 6.603782 5.774427 6.402062 6.173435 6.654179 6.825437 0.000000 7.129039 6.455066 7.075547 5.385091 5.351825 7.305029 6.837618 5.059659 7.361165 6.125616 6.606454 7.625159 8.534515 3.640062 4.177780 4.348635 3.373014 3.813153 3.063442 4.197760 4.803285 3.794096 4.628830 5.009231 3.649807 3.011389 3.260371 2.170886 1.845032 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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:-2.5224,-2.4999,-.3916;-2.4751,-1.4462,-1.7901;-2.546,-.212,1.9019;.2024,-2.5926,.2508;.5046,-2.2394,1.1152;-3.8903,1.0265,-.8185;-3.4277,.4923,-1.494;1.0086,-2.9127,-.2085;-3.7612,.5192,.0099;-2.3736,-.7092,-2.4425;-2.5804,-1.0819,-3.3081;-3.3484,-.5489,1.4271;-4.006,-.7386,2.1073;.0948,-.2285,-1.2229;.0642,-1.0467,-.6774;-.6749,-.3051,-1.8216;3.073,.081,1.4387;3.942,.0368,1.8571;2.8715,1.0447,1.326;-.2131,1.9411,.4319;-.9532,2.4863,.0824;-.1267,1.1817,-.1898;2.5614,-3.205,-1.1087;2.392,-3.5885,-1.9781;2.7625,-2.2598,-1.2799;2.4148,2.6536,.8429;1.457,2.5007,.6846;2.8168,2.6391,-.0505;2.8712,-.4207,-1.3065;1.9053,-.3026,-1.4254;3.0047,-.3116,-.3397;-1.1145,.4584,2.5792;-.8074,1.0459,1.8519;-.4037,-.2099,2.6572;-2.4009,3.304,-.5679;-2.9859,2.5116,-.6456;-2.8086,3.8555,.111;3.5806,2.2735,-1.6954;3.3571,1.3182,-1.6863;3.0411,2.6516,-2.4006;1.0302,-1.3445,2.5683;1.8079,-.8292,2.2502;-2.8536,-1.8741,.2866;1.3282,-1.8283,3.3484;-1.5754,-2.6101,-.1746; 0.3206614 0.2284755 0.1957302 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= 1.21D-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= 522 520 521 522 522 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22751559077 -1147.22751559 1 1.143316262472e+03 -5.590594139963e+03 1.860561827247e+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. PT15944.900S Thu Jul 18 22:42:07 2024 -19.13117 -19.13076 -19.12756 -19.12673 -19.12513 -19.12400 -19.12141 -19.12100 -19.12066 -19.11760 -19.11506 -19.11386 -19.11347 -19.11203 -19.11155 -1.03097 -1.02469 -1.02126 -1.01869 -1.01608 -1.01494 -1.01174 -1.01010 -1.00612 -1.00421 -0.99914 -0.99403 -0.99337 -0.99051 -0.98723 -0.54428 -0.54357 -0.53893 -0.53667 -0.53603 -0.53354 -0.53144 -0.53071 -0.52786 -0.52725 -0.52680 -0.52105 -0.52018 -0.51982 -0.51939 -0.44501 -0.43511 -0.43156 -0.42903 -0.41356 -0.41007 -0.40617 -0.40010 -0.39823 -0.39576 -0.39107 -0.38517 -0.37988 -0.37760 -0.36382 -0.33260 -0.32794 -0.32775 -0.32668 -0.32596 -0.32455 -0.32327 -0.32184 -0.32094 -0.31887 -0.31776 -0.31534 -0.31462 -0.31362 -0.31207 -0.00109 0.02469 0.03531 0.03841 0.05505 0.05727 0.06712 0.07837 0.08342 0.09227 0.09939 0.10687 0.10818 0.11061 0.11376 0.11907 0.12794 0.13338 0.13654 0.13908 0.14293 0.14751 0.14812 0.15413 0.15778 0.16498 0.16882 0.17390 0.17531 0.17836 0.18299 0.18856 0.19305 0.19584 0.19835 0.20262 0.20775 0.21256 0.21413 0.22066 0.22491 0.22887 0.23372 0.23756 0.23932 0.24523 0.24539 0.25144 0.25661 0.25943 0.26277 0.26336 0.26620 0.26745 0.27129 0.27607 0.27762 0.28041 0.28441 0.28620 0.29120 0.29236 0.29403 0.29757 0.29832 0.29927 0.30311 0.30719 0.31544 0.32203 0.32680 0.33568 0.34556 0.36871 0.37681 0.39335 0.40227 0.42030 0.43172 0.43589 0.44963 0.46272 0.46894 0.47899 0.48663 0.48707 0.49972 0.50443 0.52130 0.52647 0.53279 0.53498 0.54795 0.55625 0.56018 0.56227 0.56795 0.57506 0.57766 0.58197 0.58809 0.59027 0.60070 0.60660 0.61134 0.61922 0.62554 0.63227 0.63540 0.64832 0.66108 0.66605 0.67637 0.67787 0.68368 0.69475 0.70487 0.71468 0.73118 0.74350 0.94878 0.95284 0.95965 0.96111 0.97306 0.98684 0.98888 0.99610 0.99685 1.00233 1.00861 1.01550 1.02499 1.02699 1.03703 1.04014 1.04499 1.05219 1.05752 1.05948 1.06259 1.06848 1.07005 1.08334 1.08844 1.09195 1.09482 1.09798 1.10145 1.10892 1.11819 1.12187 1.12329 1.12976 1.13345 1.13649 1.13895 1.14668 1.16465 1.17008 1.18234 1.19276 1.20016 1.20456 1.22217 1.24414 1.25760 1.26444 1.26733 1.27179 1.27627 1.28356 1.28609 1.29388 1.30044 1.30437 1.31671 1.32259 1.32588 1.33553 1.34348 1.34943 1.35839 1.36766 1.37404 1.37875 1.39292 1.39627 1.40747 1.41630 1.42255 1.42553 1.43588 1.43982 1.45651 1.46199 1.46770 1.48246 1.48870 1.50025 1.50401 1.51287 1.52114 1.53028 1.54632 1.55248 1.55989 1.56834 1.57323 1.57606 1.59583 1.60323 1.60760 1.61894 1.62133 1.62667 1.64133 1.65048 1.66091 1.67574 1.68442 1.69281 1.70461 1.71267 1.72047 1.72320 1.72416 1.74946 1.75518 1.76948 1.77349 1.78570 1.79558 1.81041 1.82139 1.83075 1.84108 1.85386 1.86541 1.90840 2.02911 2.03169 2.03499 2.04287 2.05102 2.05221 2.05255 2.21484 2.23859 2.24970 2.25400 2.26777 2.28219 2.28364 2.30606 2.31768 2.32978 2.34206 2.34543 2.34815 2.37730 2.38835 2.39749 2.41033 2.42899 2.44221 2.45334 2.47778 2.49513 2.51017 2.54362 2.57337 2.58033 2.58468 2.59581 2.60622 2.60871 2.67096 2.68831 2.70088 2.71229 2.71679 2.72970 2.73818 2.74346 2.75052 2.75502 2.75632 2.77440 2.78366 2.79246 2.79370 2.81796 2.82855 2.84175 2.84915 2.86322 2.87932 2.90285 2.91311 3.07309 3.07591 3.07655 3.07933 3.08677 3.09213 3.09733 3.10202 3.10540 3.11309 3.11489 3.11984 3.12185 3.12404 3.12690 3.13330 3.13895 3.13979 3.14384 3.15002 3.15805 3.16023 3.16905 3.17168 3.18288 3.18940 3.19719 3.20126 3.21425 3.21881 3.28850 3.29696 3.30670 3.31457 3.31652 3.31668 3.32338 3.32941 3.33865 3.35497 3.35948 3.36966 3.37956 3.38216 3.40301 3.68590 3.69793 3.70260 3.71029 3.71708 3.72653 3.73297 3.73748 3.74811 3.75524 3.75984 3.77190 3.78179 3.79649 3.80871 3.89873 3.90811 3.91882 3.92705 3.92957 3.93592 3.93936 3.94052 3.95108 3.95896 3.96354 3.96864 3.97054 3.99080 4.01794 5.01147 5.01658 5.02060 5.02344 5.03262 5.03510 5.04732 5.04831 5.05484 5.06334 5.07721 5.08812 5.13462 5.17287 5.23266 5.34641 5.38860 5.39782 5.41575 5.42849 5.44342 5.45122 5.46157 5.46327 5.47667 5.49426 5.49726 5.50940 5.53941 5.58260 5.66223 5.66812 5.66999 5.67192 5.67337 5.68096 5.69954 5.70308 5.71365 5.72952 5.74233 5.75519 5.75863 5.77748 5.79377 49.87032 49.88342 49.89335 49.90636 49.91068 49.91648 49.92851 49.93195 49.93611 49.94367 49.95518 49.96321 49.96582 49.97324 49.99373 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 -0.759690 0.390997 0.423947 -0.848833 0.419304 -0.728352 0.359926 0.428274 0.372487 -0.755907 0.352327 -0.773485 0.343820 -0.777632 0.393384 0.411142 -0.746273 0.342879 0.411695 -0.851915 0.467054 0.396570 -0.734689 0.317056 0.407626 -0.795617 0.400945 0.397115 -0.736257 0.357912 0.373307 -0.797765 0.396935 0.398342 -0.758131 0.415524 0.317755 -0.729299 0.406533 0.315893 -0.745393 0.392981 0.391888 0.348777 0.386842 -0.00000 1.4387 -4.7697 0.5371 5.0108 -115.0501 -123.0487 -80.3291 -10.5259 2.1999 -1.0415 -8.9074 -16.9061 25.8135 -10.5259 2.1999 -1.0415 -7.5584 7.7926 -33.4500 -24.8750 -39.5425 101.8085 11.7247 -73.8935 -12.6979 -30.7025 -4098.8475 -2531.4753 -1166.4766 -86.1426 39.4000 -238.4722 79.7953 140.7798 -76.0758 -1250.5181 -671.4833 -504.5295 49.8433 -141.7857 11.9342 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF108water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2275156 RMSD=1.870e-09 Dipole=-1.3464446,0.3021941,1.4079036 Quadrupole=2.8838311,-9.4187518,6.5349208,-1.7173043,9.1812271,-13.8740182 PG=C01 [X(H30O15)] 0 -0.2712247049 3.3240577727 1.2832453169 0 -0.4279632934 3.3213938359 -0.4613983252 0 2.3858328187 1.4840399484 1.5047102612 0 -1.5458934611 0.9068860217 1.8985644054 0 -1.0319661641 0.1876008337 2.3248592138 0 2.4180620455 3.0154282329 -1.3927764511 0 1.457296801 3.1226568524 -1.5380639518 0 -2.4564878467 0.5589973039 1.7841526814 0 2.4910609365 2.8363629858 -0.4321275581 0 -0.3983252323 3.1451967606 -1.4345686942 0 -0.9796816617 3.795829003 -1.846530782 0 2.3840454019 2.4628838212 1.3479584518 0 3.0215783945 2.8377734838 1.9677859277 0 -0.8612267942 0.4706139068 -0.7684743927 0 -1.0397005608 0.6641139018 0.179458783 0 -0.7923429564 1.3511286923 -1.1888674722 0 -0.9305509642 -3.067746364 1.109013452 0 -1.2287402207 -3.9096065271 1.4756500117 0 -0.2928139365 -3.2942114823 0.3851695643 0 1.5377406989 -0.8520445199 -0.9575681937 0 2.1027179392 -0.364991471 -1.5984282733 0 0.6870277234 -0.3561817084 -0.9238899066 0 -4.0226677771 -0.2509087114 1.3389415153 0 -4.634204113 0.3753570064 0.9322645965 0 -3.6603697285 -0.7766226069 0.5936665539 0 0.6795350991 -3.4669510419 -1.0485055414 0 1.0522818518 -2.5587046889 -1.091933481 0 -0.0512431611 -3.4640210261 -1.7011661636 0 -2.6242013364 -1.6802323306 -0.6330412273 0 -2.0610751475 -0.9011716532 -0.8253037836 0 -2.1046622839 -2.1895582618 0.0265067404 0 2.3380606254 -0.2317370637 1.6108197677 0 2.117563559 -0.4815287515 0.6848447874 0 1.5664287802 -0.5409721165 2.1275359423 0 3.0756160921 0.6870454259 -2.6633350906 0 2.8906106522 1.5482547926 -2.2158233662 0 4.0170391507 0.5259463142 -2.5254244615 0 -1.6154991434 -3.3259932341 -2.6792709507 0 -2.0600394783 -2.7185130804 -2.0500233406 0 -1.4625555921 -2.7985744041 -3.4729233401 0 0.00405303 -1.1709420323 2.8439916455 0 -0.3069107001 -1.9214948407 2.2857869503 0 0.6706126961 3.06746857 1.3737277672 0 -0.0325760678 -1.4810166405 3.7572025825 0 -0.7649367557 2.5211814764 1.5436847144 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:-.2712,3.3241,1.2832;-.428,3.3214,-.4614;2.3858,1.484,1.5047;-1.5459,.9069,1.8986;-1.032,.1876,2.3249;2.4181,3.0154,-1.3928;1.4573,3.1227,-1.5381;-2.4565,.559,1.7842;2.4911,2.8364,-.4321;-.3983,3.1452,-1.4346;-.9797,3.7958,-1.8465;2.384,2.4629,1.348;3.0216,2.8378,1.9678;-.8612,.4706,-.7685;-1.0397,.6641,.1795;-.7923,1.3511,-1.1889;-.9306,-3.0677,1.109;-1.2287,-3.9096,1.4756;-.2928,-3.2942,.3852;1.5377,-.852,-.9576;2.1027,-.365,-1.5984;.687,-.3562,-.9239;-4.0227,-.2509,1.3389;-4.6342,.3754,.9323;-3.6604,-.7766,.5937;.6795,-3.467,-1.0485;1.0523,-2.5587,-1.0919;-.0512,-3.464,-1.7012;-2.6242,-1.6802,-.633;-2.0611,-.9012,-.8253;-2.1047,-2.1896,.0265;2.3381,-.2317,1.6108;2.1176,-.4815,.6848;1.5664,-.541,2.1275;3.0756,.687,-2.6633;2.8906,1.5483,-2.2158;4.017,.5259,-2.5254;-1.6155,-3.326,-2.6793;-2.06,-2.7185,-2.05;-1.4626,-2.7986,-3.4729;.0041,-1.1709,2.844;-.3069,-1.9215,2.2858;.6706,3.0675,1.3737;-.0326,-1.481,3.7572;-.7649,2.5212,1.5437; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF108/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/ CONF108 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 1439.5213983829 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) -0.0480830113 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.751672 0.000000 3.239547 3.893443 0.000000 2.801092 3.556549 3.993332 0.000000 3.391320 4.236592 3.746298 0.981438 0.000000 3.806390 3.010140 3.277441 5.567030 5.806903 0.000000 3.314836 2.180117 3.578508 5.073382 5.452812 0.977587 0.000000 3.559753 4.097346 4.937799 0.981478 1.568299 6.315708 5.738221 0.000000 3.287943 2.959191 2.364570 5.044998 5.198907 0.979918 1.540691 5.880181 0.000000 2.726657 0.989436 4.376110 4.175730 4.825160 2.819685 1.858643 4.613527 3.073893 0.000000 3.243452 1.564632 5.282222 4.763646 5.515663 3.515620 2.546994 5.083296 3.868742 0.964889 0.000000 2.792180 3.452275 0.991317 4.262478 4.219050 2.796085 3.102143 5.219752 1.821989 3.993694 4.826610 0.000000 3.398179 4.246665 1.565633 4.959326 4.856145 3.418943 3.849561 5.935971 2.457852 4.833867 5.610434 0.964975 0.000000 3.563678 2.899821 4.091185 2.787866 3.110942 4.197567 3.605711 3.011407 4.116762 2.794880 3.497612 4.356629 5.307235 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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:-2.5224,-2.4999,-.3916;-2.4751,-1.4462,-1.7901;-2.546,-.212,1.9019;.2024,-2.5926,.2508;.5046,-2.2394,1.1152;-3.8903,1.0265,-.8185;-3.4277,.4923,-1.494;1.0086,-2.9127,-.2085;-3.7612,.5192,.0099;-2.3736,-.7092,-2.4425;-2.5804,-1.0819,-3.3081;-3.3484,-.5489,1.4271;-4.006,-.7386,2.1073;.0948,-.2285,-1.2229;.0642,-1.0467,-.6774;-.6749,-.3051,-1.8216;3.073,.081,1.4387;3.942,.0368,1.8571;2.8715,1.0447,1.326;-.2131,1.9411,.4319;-.9532,2.4863,.0824;-.1267,1.1817,-.1898;2.5614,-3.205,-1.1087;2.392,-3.5885,-1.9781;2.7625,-2.2598,-1.2799;2.4148,2.6536,.8429;1.457,2.5007,.6846;2.8168,2.6391,-.0505;2.8712,-.4207,-1.3065;1.9053,-.3026,-1.4254;3.0047,-.3116,-.3397;-1.1145,.4584,2.5792;-.8074,1.0459,1.8519;-.4037,-.2099,2.6572;-2.4009,3.304,-.5679;-2.9859,2.5116,-.6456;-2.8086,3.8555,.111;3.5806,2.2735,-1.6954;3.3571,1.3182,-1.6863;3.0411,2.6516,-2.4006;1.0302,-1.3445,2.5683;1.8079,-.8292,2.2502;-2.8536,-1.8741,.2866;1.3282,-1.8283,3.3484;-1.5754,-2.6101,-.1746; 0.3206614 0.2284755 0.1957302 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= 7.07D-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= 934 934 934 934 934 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23935671382 -1147.26751936315 -0.028162649337 -1147.26763402025 -0.000114657093 -1147.26765485142 -0.000020831169 -1147.26766578302 -0.000010931602 -1147.26766586959 -0.000000086575 -1147.26766589198 -0.000000022392 -1147.26766589239 -0.000000000408 -1147.26766589239 -0.000000000001 -1147.26766589 9 1.143212743324e+03 -5.590946698590e+03 1.860977754720e+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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4.91754 4.92706 4.93224 4.94436 4.95167 4.96043 5.01800 5.02319 5.03968 5.04416 5.04698 5.05428 5.06732 5.08447 5.09280 5.12477 5.15784 5.16246 5.16505 5.18057 5.18443 5.19034 5.19888 5.20128 5.20986 5.22757 5.23275 5.25387 5.25798 5.26146 5.26810 5.27691 5.27852 5.28205 5.28533 5.29063 5.29932 5.30100 5.30484 5.31410 5.31760 5.32397 5.32807 5.33557 5.34550 5.35408 5.35974 5.36388 5.36472 5.37599 5.38599 5.38807 5.38962 5.39898 5.40331 5.40382 5.41191 5.42221 5.42707 5.43045 5.43214 5.44003 5.44432 5.44896 5.45239 5.46191 5.47175 5.47257 5.47758 5.48238 5.49375 5.50530 5.51391 5.53339 5.54563 5.55453 5.55802 5.56526 5.57451 5.57609 5.57944 5.58075 5.58330 5.58948 5.59169 5.59594 5.59686 5.59933 5.60126 5.60792 5.61351 5.62167 5.62933 5.63489 5.64383 5.65696 5.66467 5.67251 5.68830 5.69683 5.70050 5.71456 5.71802 5.72578 5.73660 5.74168 5.75144 5.75402 5.77287 5.77553 5.79644 5.81664 5.83737 5.87088 5.87975 5.89682 5.91308 5.91518 5.92863 5.93515 5.95329 5.96214 5.96944 5.97361 5.99539 6.01524 6.94063 6.94161 6.95177 6.95657 6.95965 6.96189 6.97259 6.98072 6.99076 6.99182 7.00141 7.00875 7.01264 7.01777 7.01883 7.02591 7.04239 7.04873 7.05461 7.05857 7.07380 7.08831 7.09406 7.10307 7.11349 7.13025 7.14749 7.15636 7.16230 7.21401 14.35956 14.36027 14.36431 14.37698 14.38036 14.38452 14.38565 14.38941 14.39109 14.39318 14.39506 14.39776 14.40063 14.40498 14.40618 14.40743 14.41076 14.41251 14.41791 14.41941 14.42155 14.42315 14.43425 14.43907 14.44273 14.44839 14.45724 14.45991 14.46287 14.46760 14.46932 14.47277 14.47442 14.47755 14.48448 14.48903 14.49899 14.50250 14.50973 14.51700 14.52433 14.53531 14.55197 14.56841 14.62307 14.66548 14.67128 14.67359 14.67680 14.67906 14.68045 14.68540 14.68857 14.69542 14.70415 14.70702 14.71049 14.72557 14.74972 14.81039 15.04829 15.05680 15.06104 15.06249 15.06507 15.06767 15.06952 15.07183 15.08058 15.08187 15.08326 15.08393 15.08600 15.09722 15.10589 50.00501 50.01771 50.02080 50.02719 50.03314 50.04292 50.05043 50.05774 50.06953 50.07786 50.08163 50.10036 50.10980 50.12396 50.14875 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 -0.843223 0.453396 0.493436 -0.895328 0.442090 -0.830960 0.393728 0.442984 0.421934 -0.755976 0.310008 -0.787515 0.309379 -0.880665 0.511185 0.407480 -0.777063 0.301962 0.484495 -0.925631 0.484831 0.464040 -0.763952 0.287867 0.463862 -0.898161 0.458605 0.432081 -0.827303 0.399531 0.429686 -0.930466 0.479372 0.432894 -0.831999 0.509723 0.296222 -0.762415 0.465807 0.288090 -0.765648 0.459069 0.434556 0.308501 0.409489 -0.00000 1.4862 -4.6300 0.5774 4.8969 -113.0746 -121.0543 -79.8241 -10.1346 2.4405 -1.1383 -8.4236 -16.4033 24.8269 -10.1346 2.4405 -1.1383 -5.1020 7.3629 -32.0951 -22.9054 -37.7844 99.4861 10.3668 -71.6368 -12.3676 -29.8457 -4042.2238 -2497.0861 -1160.7846 -76.2285 37.9968 -230.9001 79.3660 139.7033 -75.4422 -1229.1509 -668.6603 -501.9113 46.7970 -135.9270 11.6069 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF108 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2676659 RMSD=3.251e-09 Dipole=-1.3152765,0.2565404,1.3841815 Quadrupole=2.5554871,-8.9048542,6.3493671,-1.5808886,8.7569529,-13.5224036 PG=C01 [X(H30O15)] 0 -0.2712247049 3.3240577727 1.2832453169 0 -0.4279632934 3.3213938359 -0.4613983252 0 2.3858328187 1.4840399484 1.5047102612 0 -1.5458934611 0.9068860217 1.8985644054 0 -1.0319661641 0.1876008337 2.3248592138 0 2.4180620455 3.0154282329 -1.3927764511 0 1.457296801 3.1226568524 -1.5380639518 0 -2.4564878467 0.5589973039 1.7841526814 0 2.4910609365 2.8363629858 -0.4321275581 0 -0.3983252323 3.1451967606 -1.4345686942 0 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