Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF352 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5629,-2.5283,.4559;-2.1066,-1.1071,2.5651;.4675,-.256,-2.328;-.3531,-1.8252,-2.0731;-.2917,-2.4863,-2.7699;-2.8743,-3.2528,.6465;-2.9488,-2.6704,1.4357;-1.316,-1.7061,-1.8987;-1.943,-3.4964,.6209;-2.9843,-1.4998,2.7497;-3.6033,-.8517,2.3982;.938,.5986,-2.3785;.293,1.2632,-2.0621;2.6502,.6901,-.3209;2.0106,.6091,-1.0742;3.0867,1.5572,-.4676;-2.9141,-1.4706,-1.3455;-3.6271,-1.6677,-1.961;-2.9708,-2.1505,-.6271;3.3882,3.3132,-.7363;2.5275,3.5832,-.3462;3.2532,3.3904,-1.6857;-.6109,-.5233,1.8324;-.1739,-1.2509,1.3268;.0813,.1548,1.9839;-2.3296,.8306,.1497;-2.6323,.1206,-.4446;-1.7048,.3737,.7536;.946,3.8455,.4301;1.0446,3.1454,1.0971;.316,3.455,-.2061;-.7786,2.4498,-1.2785;-1.3836,1.8662,-.7486;-1.3472,2.9284,-1.8897;3.2524,-1.8436,.5162;3.6344,-2.3084,-.2342;3.1504,-.9206,.2075;1.3094,1.4056,1.9141;1.9492,1.3712,2.6327;.2889,-2.3315,-.4604;1.8029,1.1015,1.1132;1.5212,-2.3256,.486; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520745/Gau-1760605.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520745/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF352/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 14H2O CONF352 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 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 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 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 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 (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 1 1 1 2 2 3 3 4 4 4 6 6 6 7 8 10 12 12 13 14 14 14 14 16 17 17 17 20 20 21 23 23 23 25 26 26 26 29 29 30 31 32 32 35 35 35 38 38 24 40 42 10 23 4 12 5 8 40 7 9 19 10 17 11 13 15 32 15 16 37 41 20 18 19 27 21 22 29 24 25 28 38 27 28 33 30 31 38 32 33 34 36 37 42 39 41 1.7126 0.9764 0.98 0.9791 1.7649 1.7891 0.9769 0.9625 0.9858 1.8081 0.9837 0.9629 1.6872 1.7601 1.7074 0.9627 0.9787 1.6888 1.7806 0.9915 0.9818 1.7675 1.7157 1.8018 0.9624 0.9907 1.8501 0.9828 0.9621 1.7812 0.9879 0.9808 1.7791 1.7543 0.9741 0.9817 1.6656 0.972 0.9768 1.9403 1.8326 0.9937 0.9623 0.9618 0.9785 1.7972 0.9628 0.9887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 40 3 3 3 5 5 8 7 7 9 2 2 7 3 3 13 15 15 15 16 16 37 14 8 8 8 18 18 19 16 16 21 2 2 2 24 24 25 27 27 28 21 21 30 29 13 13 13 31 31 33 36 36 37 25 25 25 30 30 39 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 16 17 17 17 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 30 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 40 42 42 5 8 40 8 40 40 9 19 19 7 11 11 13 15 15 16 37 41 37 41 41 20 18 19 27 19 27 27 21 22 22 24 25 28 25 28 28 28 33 33 30 31 31 38 31 33 34 33 34 34 37 42 42 30 39 41 39 41 41 101.894 104.5281 105.1631 118.0387 111.5443 102.1116 105.8694 115.5136 102.875 104.1424 102.3812 101.5703 96.1989 103.7368 100.8468 105.0615 105.7488 99.4748 104.2058 109.5898 109.6383 136.3586 97.627 96.2225 163.2128 117.2544 101.1765 97.6914 106.3091 126.906 104.2308 93.5547 101.645 104.283 110.1023 139.6988 84.1115 106.0304 109.4542 100.3134 103.5267 107.5006 105.0501 95.9068 103.2912 102.968 161.561 105.2869 102.1042 114.048 111.9476 116.8618 105.7246 104.5403 103.8813 98.472 124.0937 114.2082 99.3464 115.9116 90.1645 105.1835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 4 6 4 12 12 6 20 1 23 17 23 29 26 14 1 14 1 10 4 6 4 12 12 6 20 1 23 17 23 29 26 14 1 14 1 2 3 7 8 13 15 19 21 24 25 27 28 31 33 37 40 41 42 2 3 7 8 13 15 19 21 24 25 27 28 31 33 37 40 41 42 23 12 10 17 32 14 17 29 23 38 26 26 32 32 35 4 38 35 23 12 10 17 32 14 17 29 23 38 26 26 32 32 35 4 38 35 9 23 1 9 2 1 1 1 3 3 1 3 14 3 2 6 1 3 9 23 1 9 2 1 1 1 3 3 1 3 14 3 2 6 1 3 -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 -2 168.8108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.1211 175.8002 173.9755 175.4668 184.1023 173.1731 172.5549 180.4631 169.0696 166.6711 179.9231 171.8449 177.475 170.1937 176.4557 183.3724 177.1079 171.6995 177.6792 175.3804 173.2226 173.7538 181.6446 181.7761 178.1309 179.1764 177.4409 183.5305 177.4012 174.6935 181.8103 176.3341 174.2462 182.5266 177.6546 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 24 24 24 42 42 42 40 40 40 42 42 42 24 24 40 40 5 5 8 8 40 40 3 3 3 5 5 5 40 40 40 9 9 19 19 7 7 7 9 9 9 7 7 7 11 11 11 3 3 3 13 13 13 3 3 3 15 15 15 15 37 41 15 15 16 16 41 41 15 15 15 16 16 16 37 37 37 14 14 8 8 18 18 19 19 16 16 22 22 2 2 24 24 25 25 2 2 2 24 24 24 28 28 28 27 27 27 28 28 28 21 31 21 21 21 30 30 30 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 17 17 17 17 17 17 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 4 4 4 4 4 4 23 23 23 23 23 23 35 35 35 35 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 10 10 10 10 17 17 17 17 17 17 23 23 23 23 23 23 14 14 14 14 14 14 32 32 32 32 32 32 16 16 16 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 20 20 26 26 26 26 26 26 29 29 29 29 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 32 32 32 32 32 32 30 30 32 32 32 32 32 32 38 38 38 3 5 8 3 5 8 2 25 28 2 25 28 36 37 36 37 13 15 13 15 13 15 18 19 27 18 19 27 18 19 27 2 11 2 11 8 18 27 8 18 27 24 25 28 24 25 28 16 37 41 16 37 41 31 33 34 31 33 34 20 20 20 36 42 36 42 36 42 25 30 39 25 30 39 25 30 39 21 22 28 33 28 33 28 33 30 31 30 31 27 33 27 33 27 33 30 39 41 30 39 41 30 39 41 13 31 34 13 31 34 38 38 13 33 34 13 33 34 25 39 41 64.9693 -164.5949 -49.976 -42.8917 87.544 -157.837 99.3187 -98.879 8.763 -151.2638 10.5385 118.1805 -157.5532 -50.4814 -51.6058 55.466 137.2516 -119.3288 12.9409 116.3605 -95.4744 7.9452 107.8107 -137.025 -31.5578 -25.0751 90.0892 -164.4436 -145.9824 -30.8181 74.6491 35.9487 140.7571 -68.2232 36.5852 113.384 -123.5967 13.7567 6.7061 129.7254 -92.9212 -24.1607 179.2704 83.6341 -124.8737 78.5574 -17.0789 178.4863 26.6291 -79.0345 -72.6927 135.4502 29.7866 136.103 20.0298 -94.2217 28.2986 -87.7745 157.9739 54.9799 -164.9714 -57.5817 59.3594 -45.7704 -81.2572 173.613 171.4905 66.3607 54.1435 -70.1357 173.5776 161.6222 37.343 -78.9437 -59.7996 175.9211 59.6345 22.9563 -82.4216 -61.898 45.9035 164.0602 -88.1382 40.5567 148.3582 38.043 -66.0887 139.7831 35.6514 -76.4434 171.0825 32.6364 -79.8378 144.0892 31.615 -81.0808 73.9511 -175.1981 117.8355 -87.1326 23.7181 6.4065 161.4384 -87.7109 -48.5661 -159.7589 70.9237 60.7328 -50.46 -179.7774 -57.8627 47.2667 23.6495 132.0393 -104.8498 -73.9419 34.4479 157.5588 -76.3169 132.1187 25.1063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 490 A 476 A 728 490 1282.4581350313 42 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= 476 RedAO= T EigKep= 1.51D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 39 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00118 0.00132 0.00206 0.00306 0.00319 0.00336 0.00371 0.00381 0.00408 0.00433 0.00459 0.00574 0.00611 0.00666 0.00757 0.00766 0.00954 0.01040 0.01220 0.01284 0.01446 0.01505 0.01614 0.01785 0.01960 0.02130 0.02315 0.02483 0.02658 0.02820 0.02988 0.03121 0.03245 0.03419 0.03574 0.03702 0.03920 0.04005 0.04215 0.04287 0.04314 0.04418 0.04616 0.04682 0.04747 0.04842 0.05030 0.05051 0.05168 0.05350 0.05401 0.05468 0.05500 0.05538 0.05688 0.05836 0.05931 0.05972 0.05992 0.06104 0.06142 0.06260 0.06387 0.06408 0.06511 0.06547 0.06620 0.06728 0.06830 0.06908 0.07063 0.07139 0.07179 0.07275 0.07435 0.07514 0.07616 0.07732 0.07816 0.07972 0.08105 0.08454 0.08625 0.08885 0.09069 0.09669 0.10329 0.10793 0.11896 0.13912 0.14300 0.39239 0.40169 0.41199 0.43034 0.43974 0.46068 0.47095 0.47289 0.47605 0.48146 0.48778 0.48943 0.49542 0.49606 0.49838 0.50121 0.50263 0.50924 0.51243 0.52276 0.54869 0.54900 0.54960 0.54980 0.55008 0.55095 0.55423 0.55808 -9.72451104e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 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-0.26167 -0.38854 1.64856 -2.82331 -2.49115 -0.45405 1.35727 0.49635 2.32154 -1.26408 0.56111 2.24148 -1.82230 0.50826 0.39385 2.61326 -1.33936 -0.33165 -2.75278 1.47456 -2.19585 1.66620 -0.38964 3.10655 0.18831 -1.43097 -1.19332 2.17163 0.55234 2.42632 0.40042 -1.61184 0.39170 -1.63420 2.63672 0.99384 -2.50868 -0.91320 1.51140 -0.49260 -1.31669 2.96249 -2.92078 1.35840 0.81778 -1.12571 2.99752 2.67072 0.72723 -1.43273 -1.09612 -3.03961 1.08362 0.17013 -1.69926 -1.24580 0.61009 2.62456 -1.80274 0.54066 2.39654 0.69987 -1.14360 2.60520 0.76173 -1.36313 2.90082 0.50978 -1.50945 2.46968 0.45045 -1.77169 0.85279 2.84308 2.01466 -1.64405 0.34623 0.11200 2.73648 -1.55643 -0.81136 -2.58005 1.33821 1.09783 -0.67087 -3.03580 -0.87323 1.05373 0.52200 2.35782 -1.68634 -1.21628 0.61953 2.85857 -1.51616 2.21524 0.28568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001224 0.000268 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.327133e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 4 6 6 6 7 8 10 12 12 13 14 14 14 14 16 17 17 17 20 20 21 23 23 23 25 26 26 26 29 29 30 31 32 32 35 35 35 38 38 24 40 42 10 23 4 12 5 8 40 7 9 19 10 17 11 13 15 32 15 16 37 41 20 18 19 27 21 22 29 24 25 28 38 27 28 33 30 31 38 32 33 34 36 37 42 39 41 1.7865 0.9795 0.9828 0.9817 1.7784 1.8028 0.9787 0.9649 0.9845 1.8208 0.9805 0.9749 1.7573 1.8445 1.7654 0.9652 0.9804 1.7374 1.8027 0.9888 0.9809 1.7921 1.7632 1.8398 0.965 0.989 1.8526 0.9851 0.965 1.8008 0.9841 0.9818 1.7799 1.7738 0.9778 0.984 1.7221 0.9772 0.9794 1.8656 1.8282 0.9912 0.9651 0.965 0.9801 1.7935 0.9653 0.9878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 40 3 3 3 5 5 8 7 7 9 2 2 7 3 3 13 15 15 15 16 16 37 14 8 8 8 18 18 19 16 16 21 2 2 2 24 24 25 27 27 28 21 21 30 29 13 13 13 31 31 33 36 36 37 25 25 25 30 30 39 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 16 17 17 17 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 30 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 40 42 42 5 8 40 8 40 40 9 19 19 7 11 11 13 15 15 16 37 41 37 41 41 20 18 19 27 19 27 27 21 22 22 24 25 28 25 28 28 28 33 33 30 31 31 38 31 33 34 33 34 34 37 42 42 30 39 41 39 41 41 107.4479 100.2848 106.4062 122.0763 117.3365 92.4887 106.3781 117.642 98.2098 104.124 103.386 98.7874 90.1231 104.7959 108.6517 105.1601 111.7369 104.6847 104.4577 109.2256 107.0018 144.0717 95.8865 86.0779 163.5851 120.8867 100.9872 98.1575 106.4245 124.1367 102.8454 92.8651 108.772 105.1845 107.5331 137.4913 86.7784 105.6732 104.065 109.9921 103.6803 112.0124 102.3093 95.773 108.1857 104.0403 165.8368 97.0937 101.5319 116.8931 114.2117 119.6476 106.17 105.1604 111.6198 101.1157 111.5537 116.8802 101.4593 122.6964 92.1607 105.9596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 6 4 12 12 6 20 1 23 17 23 29 26 14 1 14 1 10 4 6 4 12 12 6 20 1 23 17 23 29 26 14 1 14 2 3 7 8 13 15 19 21 24 25 27 28 31 33 37 40 41 42 2 3 7 8 13 15 19 21 24 25 27 28 31 33 37 40 41 23 12 10 17 32 14 17 29 23 38 26 26 32 32 35 4 38 35 23 12 10 17 32 14 17 29 23 38 26 26 32 32 35 4 38 9 23 1 9 2 1 1 1 3 3 1 3 14 3 2 6 1 3 9 23 1 9 2 1 1 1 3 3 1 3 14 3 2 6 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 -2 165.9276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.2132 171.0318 168.8922 175.8762 184.1786 169.8697 172.2243 180.7208 171.101 168.7358 176.5374 175.1866 176.4254 169.8241 169.461 182.9724 177.4817 176.2577 178.0314 176.4518 171.2309 176.7618 181.1901 182.8297 172.7637 178.9807 179.5457 184.1389 176.8945 177.3017 185.6214 175.7019 174.7155 188.5614 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 24 24 24 42 42 42 40 40 40 42 42 42 24 24 40 40 5 5 8 8 40 40 3 3 3 5 5 5 40 40 40 9 9 19 19 7 7 7 9 9 9 7 7 7 11 11 11 3 3 3 13 13 13 3 3 3 15 15 15 15 37 41 15 15 16 16 41 41 15 15 15 16 16 16 37 37 37 14 14 8 8 18 18 19 19 16 16 22 22 2 2 24 24 25 25 2 2 2 24 24 24 28 28 28 27 27 27 28 28 28 21 31 21 21 21 30 30 30 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 17 17 17 17 17 17 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 30 30 4 4 4 4 4 4 23 23 23 23 23 23 35 35 35 35 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 10 10 10 10 17 17 17 17 17 17 23 23 23 23 23 23 14 14 14 14 14 14 32 32 32 32 32 32 16 16 16 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 20 20 26 26 26 26 26 26 29 29 29 29 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 32 32 32 32 32 32 30 30 32 32 32 32 32 32 38 38 3 5 8 3 5 8 2 25 28 2 25 28 36 37 36 37 13 15 13 15 13 15 18 19 27 18 19 27 18 19 27 2 11 2 11 8 18 27 8 18 27 24 25 28 24 25 28 16 37 41 16 37 41 31 33 34 31 33 34 20 20 20 36 42 36 42 36 42 25 30 39 25 30 39 25 30 39 21 22 28 33 28 33 28 33 30 31 30 31 27 33 27 33 27 33 30 39 41 30 39 41 30 39 41 13 31 34 13 31 34 38 38 13 33 34 13 33 34 25 39 59.5095 -169.8429 -58.2912 -47.74 82.9076 -165.5407 112.6647 -94.3172 21.8224 -136.1887 16.8294 132.969 -172.0745 -60.7628 -61.9085 49.4032 137.6511 -110.1899 2.1178 114.2768 -97.8312 14.3278 124.5209 -118.7461 -14.9829 -22.2886 94.4444 -161.7923 -142.7403 -26.0073 77.756 28.4456 133.0197 -72.4298 32.1443 128.4287 -104.3939 29.1144 22.5667 149.7441 -76.7475 -19.0091 -157.7682 84.4634 -125.8349 95.406 -22.3624 177.9792 10.8003 -81.9827 -68.3758 124.4452 31.6623 139.0268 22.9515 -92.346 22.43 -93.6453 151.0572 56.9267 -143.7889 -52.351 86.5861 -28.2315 -75.4223 169.7601 -167.3512 77.8312 46.8505 -64.4956 171.7408 153.0281 41.682 -82.0816 -62.7979 -174.144 62.0923 9.7805 -97.3171 -71.3697 34.9685 150.3708 -103.2909 30.9938 137.332 40.1029 -65.5231 149.2602 43.6341 -78.1083 166.2021 29.2165 -86.4732 141.5091 25.8194 -101.4978 48.8897 162.9169 115.4084 -94.2041 19.823 6.4054 156.7929 -89.18 -46.4948 -147.8403 76.6609 62.8931 -38.4524 -173.9512 -50.0189 60.3848 29.9015 135.0862 -96.6267 -69.6855 35.4992 163.7863 -86.8676 126.9104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0446098390 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5629,-2.5283,.4559;-2.1066,-1.1071,2.5651;.4675,-.256,-2.328;-.3531,-1.8252,-2.0731;-.2917,-2.4863,-2.7699;-2.8743,-3.2528,.6465;-2.9488,-2.6704,1.4357;-1.316,-1.7061,-1.8987;-1.943,-3.4964,.6209;-2.9843,-1.4998,2.7497;-3.6033,-.8516,2.3982;.938,.5986,-2.3785;.293,1.2632,-2.0621;2.6501,.6901,-.3209;2.0106,.6091,-1.0742;3.0867,1.5572,-.4676;-2.9141,-1.4706,-1.3455;-3.6271,-1.6677,-1.961;-2.9708,-2.1505,-.6271;3.3882,3.3132,-.7363;2.5275,3.5832,-.3462;3.2532,3.3904,-1.6857;-.6109,-.5233,1.8324;-.1739,-1.2509,1.3268;.0813,.1548,1.9839;-2.3296,.8306,.1497;-2.6323,.1205,-.4446;-1.7048,.3737,.7536;.946,3.8455,.4301;1.0446,3.1454,1.0971;.316,3.455,-.2061;-.7786,2.4498,-1.2785;-1.3836,1.8662,-.7486;-1.3472,2.9284,-1.8897;3.2524,-1.8436,.5162;3.6344,-2.3084,-.2342;3.1504,-.9207,.2075;1.3094,1.4056,1.9141;1.9492,1.3712,2.6327;.2889,-2.3315,-.4604;1.8029,1.1015,1.1132;1.5212,-2.3256,.486; 0.000000 3.687132 0.000000 3.594807 5.594008 0.000000 2.780182 5.010338 1.789060 0.000000 3.337352 5.801575 2.397059 0.962462 0.000000 3.517891 2.979025 5.384775 3.973722 4.350712 0.000000 3.648600 2.104435 5.627208 4.445614 4.978033 0.983704 0.000000 3.122592 4.572647 2.338345 0.985807 1.554683 3.361311 3.835854 0.000000 2.691488 3.084711 5.000686 3.546615 3.904440 0.962943 1.535519 3.153862 0.000000 4.347594 0.979076 6.264546 5.503453 6.220005 2.740154 1.760086 4.942937 3.098718 0.000000 4.892928 1.527432 6.266023 5.612845 6.351991 3.060327 2.159272 4.942138 3.593040 0.962710 0.000000 4.237029 6.051360 0.976896 2.763184 3.343968 6.206276 6.351525 3.259210 5.836633 6.788700 6.748634 0.000000 4.559465 5.726026 1.552138 3.155271 3.860257 6.145096 6.181942 3.381119 5.903561 6.444210 6.288700 0.978726 0.000000 3.913857 5.846872 3.112497 4.291468 4.974113 6.855797 6.762151 4.895052 6.285794 6.780198 6.991133 2.678362 2.986048 0.000000 3.778957 5.756826 2.168355 3.537097 4.214018 6.460436 6.453675 4.135971 5.946410 6.634607 6.760664 1.688753 2.086612 0.991467 0.000000 4.890180 6.577723 3.689042 5.084351 5.750143 7.740208 7.610656 5.663982 7.212623 7.520182 7.666237 3.031057 3.230120 0.981809 1.557154 0.000000 4.056284 4.009602 3.724985 2.685846 3.152381 2.673192 3.029137 1.707416 2.985608 4.095867 3.856604 4.493039 4.274592 6.056325 5.352674 6.778450 0.000000 4.913080 4.807509 4.346604 3.279659 3.528313 3.143002 3.605991 2.312211 3.584247 4.757332 4.435055 5.113763 4.895619 6.903112 6.144406 7.596382 0.962353 0.000000 3.715204 3.467805 4.278280 3.008133 3.446983 1.687167 2.127421 2.133678 2.103687 3.438915 3.352546 5.089562 4.936020 6.305360 5.712201 7.103890 0.990730 1.563059 0.000000 6.597489 7.786610 4.878905 6.495236 7.163242 9.178429 8.982104 6.976684 8.754131 8.713539 8.720775 4.008701 3.942216 2.756415 3.053519 1.801823 7.935662 8.690454 8.384541 0.000000 6.469430 7.207583 4.786546 6.366418 7.117694 8.769018 8.501278 6.720060 8.428617 8.111778 8.048954 3.945242 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3.636135 2.918212 3.078269 2.129911 7.678760 8.523815 7.970040 0.985056 0.000000 7.024581 8.345953 4.940591 6.706636 7.291907 9.289339 9.303030 7.276733 8.589662 9.305498 9.475768 3.982122 3.976982 3.245301 3.325059 2.336419 8.333690 9.140398 8.697580 0.964980 1.549025 0.000000 2.770534 1.778369 4.247698 4.340778 5.241823 3.477629 3.047924 4.180481 3.036144 2.739750 3.156944 4.464368 4.214020 4.181479 4.054868 4.855150 4.050621 4.954494 3.713158 6.049822 5.487748 6.619559 0.000000 1.786549 2.277182 3.738298 3.624604 4.470587 3.001704 2.832977 3.572621 2.351541 3.110405 3.646217 4.095899 4.048325 3.882580 3.703603 4.692643 3.727083 4.662485 3.326959 6.109935 5.671116 6.622433 0.984118 0.000000 3.189642 2.588568 4.307231 4.754067 5.667491 4.406854 4.009489 4.750322 3.868503 3.568794 3.966717 4.317967 4.065827 3.563817 3.604795 4.139497 4.841696 5.768956 4.598287 5.252918 4.702866 5.900538 0.981787 1.566662 0.000000 4.310131 3.208834 3.900685 4.044868 4.935534 4.119375 3.835039 3.495997 4.127302 3.750060 3.429793 4.146973 3.480492 5.330019 4.744988 5.792861 2.816564 3.492147 3.133376 6.548272 5.795910 6.812766 2.761792 3.124879 3.242565 0.000000 4.026123 3.397402 3.680962 3.437976 4.254252 3.547178 3.445020 2.734382 3.641074 3.800596 3.520448 4.140119 3.616770 5.608354 4.936790 6.168032 1.852606 2.523867 2.285788 7.080735 6.406163 7.281568 3.099862 3.196004 3.742297 0.977847 0.000000 3.637352 2.444363 3.842480 3.985993 4.920506 3.706924 3.344943 3.563907 3.573911 3.154459 3.050158 4.081162 3.539249 4.786088 4.333334 5.323418 3.076852 3.891739 3.122004 6.233796 5.524248 6.614553 1.779910 2.233371 2.308005 0.983968 1.542561 0.000000 6.164115 6.000697 4.820261 6.294420 7.161786 7.692745 7.409421 6.463108 7.203167 6.919611 6.915628 4.103873 3.482531 3.653204 3.621365 3.262058 6.856267 7.669678 7.143173 2.775130 1.800766 3.247361 4.551839 4.999479 3.839330 4.530075 5.307636 4.320054 0.000000 5.525234 5.302349 4.723767 6.054973 6.949914 7.107017 6.786792 6.229183 6.577471 6.248135 6.343566 4.115097 3.602565 3.228018 3.347557 3.006622 6.600506 7.468338 6.757964 2.975201 2.133488 3.637753 3.816593 4.288117 3.009684 4.326909 5.101070 3.914900 0.977237 0.000000 5.786742 5.691376 4.146324 5.592821 6.458904 7.158637 6.928353 5.698374 6.724497 6.577035 6.506725 3.482680 2.721405 3.687597 3.396092 3.452025 6.060466 6.834847 6.435035 3.230789 2.302815 3.506436 4.274423 4.672032 3.732515 3.783691 4.515935 3.721872 0.979431 1.542299 0.000000 5.320529 5.420037 3.178502 4.415644 5.242486 6.297672 6.202731 4.357582 5.995020 6.184822 5.999820 2.780551 1.802725 4.251957 3.566397 4.307645 4.642287 5.307013 5.213838 4.513347 3.756729 4.532658 4.192420 4.423616 4.049161 2.709148 3.211498 3.037914 2.804666 3.137876 1.828181 0.000000 4.857011 4.587336 3.242478 4.109436 4.987989 5.476181 5.329157 3.867397 5.267586 5.292995 5.060808 3.121407 2.224142 4.555236 3.882343 4.787427 3.857997 4.531385 4.387465 5.233473 4.464081 5.358907 3.555156 3.838545 3.606150 1.722064 2.276835 2.157817 3.323302 3.426958 2.410629 0.991229 0.000000 6.133925 6.144159 3.730118 4.903796 5.649059 6.912600 6.837834 4.776764 6.694003 6.838557 6.549396 3.352787 2.398973 5.096949 4.367725 5.079043 4.966418 5.493206 5.659915 5.078074 4.329439 4.956300 5.055963 5.293855 4.971865 3.176113 3.596411 3.719609 3.410275 3.912916 2.453389 0.965075 1.564198 0.000000 2.770815 5.490184 4.372138 4.653652 5.117535 5.520046 5.721618 5.279615 4.555765 6.261477 6.971063 4.470677 5.026494 2.760501 3.184787 3.627036 6.348884 7.256182 6.026262 5.424347 5.561232 5.943414 4.114796 3.439412 3.819190 6.172210 6.204042 5.391569 5.955764 5.238712 5.959750 6.219516 6.132702 7.127189 0.000000 3.285041 6.344605 4.671122 4.878491 5.176389 6.050965 6.369414 5.609095 5.076191 7.074043 7.794531 4.797261 5.487553 3.219157 3.600917 4.025111 6.839866 7.705064 6.537939 5.821452 6.087597 6.248087 5.008166 4.264141 4.757301 6.923567 6.874815 6.196250 6.674183 6.021801 6.661493 6.851720 6.820352 7.720125 0.964954 0.000000 3.084619 5.611525 3.864937 4.516499 5.053401 5.872003 6.033551 5.181479 4.935896 6.465784 7.079891 3.779603 4.318241 1.792130 2.314378 2.649654 6.313473 7.241520 6.128812 4.457838 4.616819 4.963914 4.034316 3.470127 3.588815 5.852326 5.970747 5.130069 5.133850 4.484447 5.161349 5.528280 5.565784 6.426831 0.980103 1.544801 0.000000 4.315753 4.304057 4.690460 5.654860 6.534298 6.089672 5.762834 5.876777 5.446628 5.276143 5.635092 4.341275 4.128810 2.743450 3.146354 2.980454 6.283032 7.224579 6.177445 3.820729 3.342478 4.617078 2.747900 3.108036 1.773751 4.445736 5.069514 3.683748 2.823311 1.865636 3.134604 4.178400 4.141605 5.107539 3.792665 4.681140 3.251155 0.000000 4.803739 4.716280 5.528463 6.434520 7.282400 6.612380 6.245479 6.688406 5.942845 5.650686 6.091845 5.180412 5.042171 3.209299 3.815113 3.385333 7.091352 8.037985 6.899141 4.159591 3.809152 5.045847 3.331297 3.677281 2.372011 5.311977 5.932479 4.498786 3.474229 2.521555 3.952152 5.124630 5.093922 6.042171 3.872178 4.747194 3.435731 0.965350 0.000000 0.979546 4.220217 2.617275 1.820751 2.424123 3.108607 3.624541 2.190076 2.290734 4.800687 5.281772 3.357682 3.764395 3.910800 3.437130 4.836177 3.282806 4.130046 3.046198 6.476929 6.268959 6.737246 3.205286 2.280505 3.614967 4.105049 3.702981 3.617821 6.076289 5.569637 5.582902 4.883230 4.476046 5.620700 3.197184 3.575500 3.312191 4.642376 5.259031 0.000000 3.957588 4.769891 4.055331 5.131901 5.953124 6.105175 5.934381 5.501920 5.366976 5.745709 6.147385 3.659605 3.629276 1.763206 2.259659 2.103744 6.178405 7.132414 6.120776 3.285904 2.989178 4.025856 3.058562 3.123992 2.195015 4.647913 5.144681 3.934793 2.950148 2.143659 3.170669 4.080874 4.164406 5.020264 3.123103 3.935370 2.426593 0.987786 1.559487 4.177339 0.000000 0.982845 4.267547 3.570679 3.303373 3.833887 3.784809 4.093544 3.748672 2.818653 4.941138 5.615167 4.011258 4.465125 3.401540 3.343446 4.378939 4.671180 5.554263 4.274046 6.149534 6.050337 6.580768 3.105617 2.187405 3.240540 4.931733 4.774219 4.198757 6.021982 5.340651 5.770796 5.561557 5.240847 6.426539 1.793455 2.328708 2.203372 4.000407 4.371263 1.571412 3.511998 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4793,1.9546,.3126;-2.4924,-.3067,-2.4338;.4354,.0165,2.3791;-1.2823,.4801,2.6696;-1.5742,.8688,3.5031;-4.0204,.7368,-.1612;-3.9234,.3241,-1.0453;-1.976,-.1674,2.4072;-3.2326,1.3046,-.0759;-3.4402,-.435,-2.6553;-3.5792,-1.3886,-2.601;1.3663,-.204,2.1724;1.3299,-1.0745,1.7228;2.4799,1.451,.3169;2.0356,.8761,.9875;3.3966,1.1058,.2672;-3.1138,-1.203,1.5415;-3.8259,-1.6561,2.0093;-3.5466,-.547,.9412;4.8621,.0135,.0571;4.3222,-.7227,-.3128;5.1473,-.2942,.9262;-.9452,.0608,-1.6377;-1.1222,.7345,-.9426;-.0087,.1916,-1.9016;-1.2514,-2.3116,-.2573;-1.9021,-2.0477,.4233;-1.1271,-1.4936,-.79;3.1658,-1.8287,-1.1388;2.682,-1.1264,-1.616;2.5227,-2.1505,-.4739;1.2451,-2.5939,.7563;.3171,-2.5569,.41;1.3179,-3.4247,1.2419;.7405,3.5302,-.2048;.8771,4.2403,.4341;1.446,2.8765,-.0161;1.7397,.4064,-2.1095;2.0261,.9865,-2.826;-1.3328,1.5314,1.1838;1.9815,.8701,-1.2715;-.7281,2.5732,.1748; 0.4138095 0.2309574 0.2204630 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= 483 483 483 483 483 MxSgAt= 42 MxSgA2= 42. 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= 476 RedAO= T EigKep= 1.76D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 482 482 482 482 482 MxSgAt= 42 MxSgA2= 42. 1 -1.12752811e+00 -6.57223984e-02 3.42836219e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1 1 -0.001066098 -0.002030888 0.002142035 0.002764661 0.001283704 -0.000811839 -0.001482692 -0.002801957 0.000137915 0.002239117 0.000949966 0.001019711 0.000442192 -0.001854074 -0.002105038 -0.002243567 -0.001284529 -0.000660853 -0.000282278 0.000822696 0.001863115 -0.001676959 0.000334375 -0.000045401 0.003722172 -0.001483413 -0.000274304 -0.000949104 -0.002092529 0.001782754 -0.002805061 0.002161001 -0.000222288 0.002162729 0.000360327 -0.002114420 -0.001814974 0.002162120 0.000772122 0.001251271 -0.000816911 0.000616113 0.000370994 -0.000078702 0.000095552 -0.000006228 -0.000066704 0.000039666 0.000653612 0.002222438 0.000369156 -0.002036146 -0.000143584 -0.001900928 -0.000670999 -0.000696680 0.000213049 0.002764643 0.000124972 0.001453785 -0.002151229 0.000782851 0.001096086 0.000666953 0.000594940 -0.003559984 -0.001796733 -0.000057164 0.001234853 0.000326308 -0.000476627 0.000069306 0.000964280 0.000840430 0.000161943 -0.001071536 0.002312370 0.000773605 -0.001254347 -0.002673104 -0.001775519 0.000977630 -0.001581737 0.001916054 0.001050423 0.002929171 0.000144281 0.000551692 -0.002870657 0.002873134 -0.002240003 -0.001425191 -0.002086905 0.002726654 0.000836822 0.000213565 -0.000632569 -0.000201689 0.000242861 -0.001615383 0.001749297 -0.001816511 -0.000588770 -0.001416374 0.002798881 0.001987092 -0.002177193 -0.002140528 -0.000501356 0.003747981 -0.000795265 -0.001816386 0.002095152 -0.000074570 0.001391445 0.000193680 0.002439086 -0.001094329 0.000224787 -0.003000847 0.001091093 -0.000707074 -0.001206003 0.001691786 0.000207698 0.000122572 0.003747981 0.001592731 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74270903968 -1070.74270965731 -0.000000617630 -1070.74270965844 -0.000000001135 -1070.74270966434 -0.000000005900 -1070.74270966457 -0.000000000230 -1070.74270966 5 1.067089501521e+03 -5.090286633514e+03 1.672840647075e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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) PT42099.900S Tue Nov 5 08:20:27 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 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 H H -0.819179 0.385074 0.389515 -0.755673 0.343218 -0.714607 0.414446 0.432450 0.315128 -0.693214 0.302674 -0.782265 0.394015 -0.871766 0.436933 0.423641 -0.790922 0.344980 0.437959 -0.714471 0.405776 0.308422 -0.861941 0.404653 0.449191 -0.763314 0.380302 0.386931 -0.724655 0.344951 0.380460 -0.789411 0.446586 0.338836 -0.738444 0.315636 0.408728 -0.757468 0.328062 0.377908 0.434336 0.446520 -0.00000 -19.13085 -19.13076 -19.12981 -19.12706 -19.12505 -19.12266 -19.12193 -19.11789 -19.11709 -19.11654 -19.11599 -19.11317 -19.11258 -19.11136 -1.03009 -1.02560 -1.01935 -1.01895 -1.01599 -1.01394 -1.01173 -1.00704 -1.00453 -1.00212 -0.99479 -0.99284 -0.99083 -0.98848 -0.54967 -0.54297 -0.54004 -0.53832 -0.53748 -0.53554 -0.53274 -0.52966 -0.52746 -0.52491 -0.52288 -0.52023 -0.51713 -0.51638 -0.43854 -0.43422 -0.43284 -0.43013 -0.41579 -0.40425 -0.40366 -0.40069 -0.39419 -0.39180 -0.38419 -0.37987 -0.37770 -0.36545 -0.33292 -0.32899 -0.32836 -0.32626 -0.32480 -0.32356 -0.32281 -0.32094 -0.31943 -0.31794 -0.31696 -0.31439 -0.31329 -0.31244 -0.00075 0.02581 0.03701 0.03897 0.05559 0.06125 0.06965 0.07784 0.09101 0.09504 0.10057 0.10554 0.11469 0.11772 0.12288 0.12412 0.13134 0.13313 0.14203 0.14438 0.15244 0.15373 0.15739 0.16167 0.16726 0.16904 0.17406 0.17865 0.18463 0.18559 0.18771 0.19610 0.19958 0.20200 0.20433 0.21021 0.21333 0.21492 0.21976 0.23054 0.23659 0.23697 0.24427 0.24847 0.25300 0.25638 0.25777 0.26245 0.26522 0.26648 0.26893 0.27161 0.27389 0.28085 0.28208 0.28598 0.28753 0.28803 0.29118 0.29740 0.30183 0.30549 0.30861 0.31600 0.31754 0.32078 0.33025 0.33616 0.36058 0.38753 0.39285 0.39805 0.41356 0.41593 0.43179 0.43972 0.46183 0.46316 0.46689 0.47874 0.48646 0.49038 0.50906 0.51796 0.52588 0.53322 0.54764 0.54921 0.55225 0.55327 0.56348 0.57552 0.57890 0.58133 0.58903 0.59664 0.60123 0.60830 0.62003 0.63127 0.63347 0.63907 0.65281 0.65567 0.66466 0.67609 0.68252 0.69209 0.69512 0.70095 0.70997 0.72637 0.93718 0.95619 0.96509 0.96736 0.97276 0.98009 0.98531 0.99139 0.99669 1.00270 1.01594 1.02151 1.02691 1.03207 1.04032 1.04109 1.04616 1.05186 1.05701 1.06234 1.06749 1.07111 1.07846 1.08072 1.09251 1.09946 1.10109 1.10247 1.10693 1.11410 1.11817 1.12945 1.13478 1.13938 1.14354 1.15036 1.15338 1.17279 1.17684 1.18480 1.19794 1.21158 1.24815 1.25182 1.26644 1.27304 1.27885 1.28698 1.29343 1.29395 1.30386 1.30731 1.31476 1.31953 1.32870 1.32972 1.34595 1.34869 1.35352 1.36611 1.37443 1.38311 1.38693 1.39315 1.40843 1.41668 1.42446 1.43283 1.43673 1.44928 1.45241 1.46902 1.47566 1.47623 1.48737 1.49083 1.50667 1.52005 1.53581 1.54193 1.55851 1.56095 1.57387 1.58248 1.59635 1.60147 1.60235 1.61469 1.63099 1.63770 1.64824 1.65392 1.67322 1.67745 1.68478 1.69582 1.70378 1.72006 1.72522 1.74166 1.75003 1.75406 1.76584 1.77666 1.78424 1.79220 1.81313 1.82917 1.85012 1.85848 1.86895 1.88406 2.02995 2.03127 2.03328 2.04141 2.04707 2.05096 2.05478 2.21439 2.23620 2.25444 2.26002 2.26360 2.28187 2.29245 2.30556 2.32185 2.34271 2.34778 2.35330 2.36429 2.37491 2.38993 2.42416 2.42429 2.43674 2.45841 2.47468 2.50210 2.56849 2.57479 2.58196 2.59323 2.59447 2.59972 2.60911 2.66529 2.67967 2.69610 2.70687 2.71244 2.72999 2.73404 2.73930 2.74867 2.75887 2.76807 2.78340 2.79715 2.80563 2.82142 2.82992 2.85362 2.86881 2.87962 2.90193 2.91353 3.06705 3.07669 3.08068 3.08432 3.08898 3.09443 3.09548 3.10139 3.10587 3.11037 3.11269 3.12208 3.13062 3.13172 3.13377 3.13858 3.14365 3.14970 3.15553 3.16004 3.16392 3.16945 3.17717 3.17999 3.19162 3.20977 3.21014 3.21888 3.29655 3.29876 3.30904 3.31376 3.32006 3.32427 3.33168 3.33776 3.33865 3.35234 3.36012 3.36265 3.37289 3.37745 3.69482 3.70935 3.70994 3.71398 3.71899 3.72223 3.72812 3.73775 3.74359 3.75380 3.75796 3.76383 3.78412 3.79449 3.90424 3.91125 3.91602 3.91969 3.92321 3.93025 3.93500 3.94137 3.94752 3.96370 3.96478 3.97429 3.99810 4.00258 5.00561 5.01421 5.01895 5.02175 5.02617 5.03706 5.04169 5.05056 5.05468 5.06255 5.08828 5.10261 5.11290 5.11932 5.36097 5.36885 5.39827 5.41583 5.42580 5.44275 5.45282 5.46159 5.46826 5.48624 5.50967 5.51296 5.54164 5.56630 5.64327 5.65147 5.65600 5.66754 5.67306 5.67643 5.70392 5.71435 5.73155 5.73440 5.74597 5.75692 5.78972 5.80128 49.87108 49.88542 49.88715 49.89778 49.90871 49.92255 49.92926 49.94182 49.94405 49.94825 49.95438 49.96549 49.97642 49.99105 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 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 H H -0.850441 0.384712 0.395950 -0.750134 0.350948 -0.732512 0.393500 0.403520 0.352468 -0.708235 0.308829 -0.774661 0.384233 -0.835998 0.417841 0.420860 -0.759303 0.355208 0.407825 -0.716565 0.399112 0.310244 -0.818728 0.381876 0.439899 -0.767335 0.380830 0.383339 -0.756230 0.357058 0.398556 -0.783230 0.431334 0.340680 -0.732721 0.325215 0.400044 -0.726446 0.331758 0.392084 0.404236 0.460382 -0.00000 -7.32491356e-01 -4.45910394e-01 3.03007123e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8618 -1.1334 7.7017 8.0042 -118.4682 -89.4401 -87.2135 17.1658 -13.5496 -4.0001 -20.0942 8.9338 11.1604 17.1658 -13.5496 -4.0001 -38.0967 8.4547 51.9141 1.7172 -62.0957 111.3165 -11.5789 7.8483 61.5794 -29.5288 -4503.8416 -1350.2774 -1244.2531 306.8569 32.3059 63.9848 -2.2240 -311.9838 13.2420 -912.7435 -814.8465 -425.4472 -94.2320 59.6033 81.9554 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7427097 8.225E-9 1.174E-5 7.5998457,-13.7048502,6.1050045,-9.1066764,11.4108942,9.3121495 C01 [X(H28O14)] -0.7131759 -0.8271593 -2.9536247 0.000019894 -0.000029280 -0.000007239 0.000005715 0.000028210 0.000003006 0.000013523 0.000011381 -0.000006390 -0.000022124 -0.000029072 0.000023105 0.000000806 0.000011411 -0.000006616 0.000015413 0.000003369 0.000029208 -0.000004696 -0.000017165 -0.000023490 0.000028848 0.000005495 -0.000001739 -0.000013650 0.000000933 -0.000006239 0.000014891 -0.000007408 0.000022256 -0.000000128 0.000007123 -0.000008023 -0.000020507 -0.000009559 -0.000009061 0.000004927 -0.000003695 -0.000000508 0.000013538 -0.000023999 -0.000004444 0.000003949 0.000012802 0.000003622 -0.000016510 0.000011622 -0.000023307 -0.000008566 0.000004893 0.000011929 -0.000000013 -0.000008839 0.000003376 -0.000000510 -0.000004069 0.000001239 -0.000010187 -0.000023537 0.000015182 0.000016148 0.000018632 -0.000025186 -0.000004642 0.000001228 -0.000006983 -0.000006590 0.000005953 0.000003777 0.000000107 0.000015348 0.000006209 -0.000007275 -0.000003229 -0.000000693 0.000012737 -0.000009082 0.000008245 -0.000001320 0.000003991 0.000001467 -0.000008282 0.000004664 -0.000004132 -0.000009862 0.000000761 -0.000002409 0.000003972 -0.000016591 0.000008374 0.000000599 0.000001453 -0.000005372 0.000011935 0.000009965 0.000001978 -0.000012316 -0.000007953 -0.000004324 -0.000008055 -0.000006703 -0.000000725 -0.000008545 0.000000332 -0.000006973 0.000002176 0.000002703 -0.000000056 0.000011674 -0.000003932 0.000010582 -0.000007364 0.000005091 -0.000017483 0.000006675 0.000002652 -0.000003406 -0.000018612 0.000015274 0.000005427 0.000001638 0.000014935 0.000009095 0.000000588 0.000003887 0.000006721 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3211,-2.4383,.2215;-2.0919,-.9941,2.6245;.4208,-.2048,-2.3658;-.4723,-1.7707,-2.3656;-.3763,-2.4155,-3.077;-2.365,-3.2452,.7681;-2.6192,-2.7075,1.5476;-1.4308,-1.7445,-2.1422;-1.402,-3.1142,.6925;-2.8681,-1.5119,2.9298;-3.6308,-.9571,2.7245;.9243,.6328,-2.3123;.2728,1.3056,-2.0226;2.8011,.6383,-.3375;2.1091,.5914,-1.0422;3.2137,1.52,-.4578;-3.0019,-1.6292,-1.3455;-3.8086,-1.9029,-1.7989;-2.8778,-2.2575,-.592;3.491,3.3317,-.6181;2.5763,3.5478,-.3233;3.5152,3.5605,-1.5553;-.697,-.3491,1.7296;-.3255,-1.0836,1.1903;.0534,.2604,1.9005;-2.516,.7986,-.0028;-2.7698,.0252,-.5447;-1.8778,.4276,.6477;.9443,3.6909,.4244;1.0693,2.9696,1.0718;.2865,3.3325,-.2067;-.887,2.5033,-1.3369;-1.5388,1.9105,-.8828;-1.3953,3.0289,-1.9669;2.9872,-1.8944,.7446;3.6061,-2.4265,.2299;3.0431,-.994,.3616;1.4452,1.3595,1.9359;2.026,1.3036,2.7049;.1655,-2.2253,-.7219;1.9754,1.0294,1.1706;1.2845,-2.3213,.3772; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF352 water EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3211,-2.4383,.2215;-2.0919,-.9941,2.6245;.4208,-.2048,-2.3658;-.4723,-1.7707,-2.3656;-.3763,-2.4155,-3.077;-2.365,-3.2452,.7681;-2.6192,-2.7075,1.5476;-1.4308,-1.7445,-2.1422;-1.402,-3.1142,.6925;-2.8681,-1.5119,2.9298;-3.6308,-.9571,2.7245;.9244,.6328,-2.3123;.2728,1.3056,-2.0226;2.8011,.6383,-.3375;2.1091,.5914,-1.0422;3.2137,1.52,-.4578;-3.0019,-1.6292,-1.3455;-3.8086,-1.9029,-1.7989;-2.8778,-2.2575,-.592;3.491,3.3317,-.6181;2.5763,3.5478,-.3233;3.5152,3.5605,-1.5553;-.697,-.3491,1.7296;-.3255,-1.0836,1.1903;.0534,.2604,1.9005;-2.516,.7986,-.0028;-2.7698,.0252,-.5447;-1.8778,.4276,.6477;.9443,3.6909,.4244;1.0693,2.9696,1.0718;.2865,3.3325,-.2067;-.887,2.5033,-1.3369;-1.5388,1.9105,-.8828;-1.3953,3.0289,-1.9669;2.9872,-1.8944,.7446;3.6061,-2.4265,.2299;3.0431,-.994,.3616;1.4452,1.3595,1.9359;2.026,1.3036,2.7049;.1655,-2.2253,-.7219;1.9754,1.0294,1.1706;1.2845,-2.3213,.3772; Optimization 14H2O CONF352 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 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 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 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF352/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 1 1 1 2 2 3 3 4 4 4 6 6 6 7 8 10 12 12 13 14 14 14 14 16 17 17 17 20 20 21 23 23 23 25 26 26 26 29 29 30 31 32 32 35 35 35 38 38 24 40 42 10 23 4 12 5 8 40 7 9 19 10 17 11 13 15 32 15 16 37 41 20 18 19 27 21 22 29 24 25 28 38 27 28 33 30 31 38 32 33 34 36 37 42 39 41 1.7865 0.9795 0.9828 0.9817 1.7784 1.8028 0.9787 0.9649 0.9845 1.8208 0.9805 0.9749 1.7573 1.8445 1.7654 0.9652 0.9804 1.7374 1.8027 0.9888 0.9809 1.7921 1.7632 1.8398 0.965 0.989 1.8526 0.9851 0.965 1.8008 0.9841 0.9818 1.7799 1.7738 0.9778 0.984 1.7221 0.9772 0.9794 1.8656 1.8282 0.9912 0.9651 0.965 0.9801 1.7935 0.9653 0.9878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 24 40 3 3 3 5 5 8 7 7 9 2 2 7 3 3 13 15 15 15 16 16 37 14 8 8 8 18 18 19 16 16 21 2 2 2 24 24 25 27 27 28 21 21 30 29 13 13 13 31 31 33 36 36 37 25 25 25 30 30 39 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 16 17 17 17 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 30 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 40 42 42 5 8 40 8 40 40 9 19 19 7 11 11 13 15 15 16 37 41 37 41 41 20 18 19 27 19 27 27 21 22 22 24 25 28 25 28 28 28 33 33 30 31 31 38 31 33 34 33 34 34 37 42 42 30 39 41 39 41 41 107.4479 100.2848 106.4062 122.0763 117.3365 92.4887 106.3781 117.642 98.2098 104.124 103.386 98.7874 90.1231 104.7959 108.6517 105.1601 111.7369 104.6847 104.4577 109.2256 107.0018 144.0717 95.8865 86.0779 163.5851 120.8867 100.9872 98.1575 106.4245 124.1367 102.8454 92.8651 108.772 105.1845 107.5331 137.4913 86.7784 105.6732 104.065 109.9921 103.6803 112.0124 102.3093 95.773 108.1857 104.0403 165.8368 97.0937 101.5319 116.8931 114.2117 119.6476 106.17 105.1604 111.6198 101.1157 111.5537 116.8802 101.4593 122.6964 92.1607 105.9596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 4 6 4 12 12 6 20 1 23 17 23 29 26 14 1 14 1 10 4 6 4 12 12 6 20 1 23 17 23 29 26 14 1 14 1 2 3 7 8 13 15 19 21 24 25 27 28 31 33 37 40 41 42 2 3 7 8 13 15 19 21 24 25 27 28 31 33 37 40 41 42 23 12 10 17 32 14 17 29 23 38 26 26 32 32 35 4 38 35 23 12 10 17 32 14 17 29 23 38 26 26 32 32 35 4 38 35 9 23 1 9 2 1 1 1 3 3 1 3 14 3 2 6 1 3 9 23 1 9 2 1 1 1 3 3 1 3 14 3 2 6 1 3 -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 -2 165.9276 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.2132 171.0318 168.8922 175.8762 184.1786 169.8697 172.2243 180.7208 171.101 168.7358 176.5374 175.1866 176.4254 169.8241 169.461 182.9724 177.4817 176.2577 178.0314 176.4518 171.2309 176.7618 181.1901 182.8297 172.7637 178.9807 179.5457 184.1389 176.8945 177.3017 185.6214 175.7019 174.7155 188.5614 172.632 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 24 24 24 42 42 42 40 40 40 42 42 42 24 24 40 40 5 5 8 8 40 40 3 3 3 5 5 5 40 40 40 9 9 19 19 7 7 7 9 9 9 7 7 7 11 11 11 3 3 3 13 13 13 3 3 3 15 15 15 15 37 41 15 15 16 16 41 41 15 15 15 16 16 16 37 37 37 14 14 8 8 18 18 19 19 16 16 22 22 2 2 24 24 25 25 2 2 2 24 24 24 28 28 28 27 27 27 28 28 28 21 31 21 21 21 30 30 30 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 17 17 17 17 17 17 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 4 4 4 4 4 4 23 23 23 23 23 23 35 35 35 35 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 10 10 10 10 17 17 17 17 17 17 23 23 23 23 23 23 14 14 14 14 14 14 32 32 32 32 32 32 16 16 16 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 20 20 26 26 26 26 26 26 29 29 29 29 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 32 32 32 32 32 32 30 30 32 32 32 32 32 32 38 38 38 3 5 8 3 5 8 2 25 28 2 25 28 36 37 36 37 13 15 13 15 13 15 18 19 27 18 19 27 18 19 27 2 11 2 11 8 18 27 8 18 27 24 25 28 24 25 28 16 37 41 16 37 41 31 33 34 31 33 34 20 20 20 36 42 36 42 36 42 25 30 39 25 30 39 25 30 39 21 22 28 33 28 33 28 33 30 31 30 31 27 33 27 33 27 33 30 39 41 30 39 41 30 39 41 13 31 34 13 31 34 38 38 13 33 34 13 33 34 25 39 41 59.5095 -169.8429 -58.2912 -47.74 82.9076 -165.5407 112.6647 -94.3172 21.8224 -136.1887 16.8294 132.969 -172.0745 -60.7628 -61.9085 49.4032 137.6511 -110.1899 2.1178 114.2768 -97.8312 14.3278 124.5209 -118.7461 -14.9829 -22.2886 94.4444 -161.7923 -142.7403 -26.0073 77.756 28.4456 133.0197 -72.4298 32.1443 128.4287 -104.3939 29.1144 22.5667 149.7441 -76.7475 -19.0091 -157.7682 84.4634 -125.8349 95.406 -22.3624 177.9792 10.8003 -81.9827 -68.3758 124.4452 31.6623 139.0268 22.9515 -92.346 22.43 -93.6453 151.0572 56.9267 -143.7889 -52.351 86.5861 -28.2315 -75.4223 169.7601 -167.3512 77.8312 46.8505 -64.4956 171.7408 153.0281 41.682 -82.0816 -62.7979 -174.144 62.0923 9.7805 -97.3171 -71.3697 34.9685 150.3708 -103.2909 30.9938 137.332 40.1029 -65.5231 149.2602 43.6341 -78.1083 166.2021 29.2165 -86.4732 141.5091 25.8194 -101.4978 48.8897 162.9169 115.4084 -94.2041 19.823 6.4054 156.7929 -89.18 -46.4948 -147.8403 76.6609 62.8931 -38.4524 -173.9512 -50.0189 60.3848 29.9015 135.0862 -96.6267 -69.6855 35.4992 163.7863 -86.8676 126.9104 16.3507 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00021 0.00025 0.00038 0.00052 0.00058 0.00089 0.00118 0.00126 0.00127 0.00137 0.00166 0.00182 0.00194 0.00198 0.00226 0.00256 0.00279 0.00308 0.00335 0.00358 0.00368 0.00401 0.00443 0.00459 0.00479 0.00489 0.00504 0.00517 0.00593 0.00597 0.00613 0.00622 0.00678 0.00687 0.00717 0.00768 0.00796 0.00808 0.00856 0.00899 0.00919 0.00971 0.00975 0.01002 0.01025 0.01041 0.01083 0.01095 0.01117 0.01155 0.01181 0.01199 0.01226 0.01237 0.01277 0.01328 0.01341 0.01375 0.01383 0.01424 0.01462 0.01494 0.01543 0.01547 0.01581 0.01617 0.01642 0.01702 0.01711 0.01807 0.01857 0.01906 0.01928 0.02033 0.02092 0.02712 0.02986 0.03619 0.03791 0.04033 0.04183 0.04319 0.04419 0.04443 0.04621 0.04720 0.05028 0.05942 0.06333 0.06449 0.08053 0.11017 0.32894 0.34665 0.35962 0.37546 0.39238 0.41247 0.42129 0.42640 0.42897 0.43599 0.44081 0.44129 0.44842 0.45396 0.45498 0.45819 0.46228 0.46396 0.46624 0.47008 0.47450 0.52600 0.52679 0.52722 0.52742 0.52743 0.52780 0.52789 Angle between quadratic step and forces= 73.51 degrees. 1 2 3 0.00223911 0.00000631 0.00000000 0.00000782 0.00000352 0.00000352 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 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 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 3.37609 1.85107 1.85731 1.85523 3.36063 3.40672 1.84950 1.82342 1.86052 3.44072 1.85283 1.84220 3.32073 3.48552 3.33608 1.82394 1.85270 3.28325 3.40666 1.86847 1.85357 3.38664 3.33198 3.47679 1.82361 1.86885 3.50092 1.86149 1.82355 3.40295 1.85971 1.85531 3.36354 3.35190 1.84786 1.85943 3.25423 1.84671 1.85086 3.52554 3.45476 1.87315 1.82373 1.82350 1.85213 3.38914 1.82425 1.86664 1.87532 1.75030 1.85714 2.13063 2.04791 1.61423 1.85665 2.05324 1.71408 1.81731 1.80443 1.72417 1.57295 1.82903 1.89633 1.83539 1.95018 1.82709 1.82313 1.90635 1.86753 2.51453 1.67353 1.50234 2.85510 2.10987 1.76256 1.71317 1.85746 2.16660 1.79499 1.62080 1.89843 1.83582 1.87681 2.39968 1.51457 1.84435 1.81628 1.91972 1.80956 1.95499 1.78563 1.67155 1.88820 1.81585 2.89440 1.69460 1.77207 2.04017 1.99337 2.08825 1.85302 1.83540 1.94813 1.76480 1.94698 2.03994 1.77080 2.14146 1.60851 1.84934 2.89598 3.09295 2.98507 2.94772 3.06962 3.21452 2.96479 3.00588 3.15417 2.98628 2.94500 3.08116 3.05758 3.07920 2.96399 2.95765 3.19347 3.09764 3.07628 3.10723 3.07967 2.98854 3.08508 3.16236 3.19098 3.01530 3.12380 3.13366 3.21383 3.08739 3.09450 3.23970 3.06658 3.04936 3.29102 3.01300 1.03864 -2.96432 -1.01737 -0.83322 1.44701 -2.88923 1.96637 -1.64615 0.38087 -2.37694 0.29373 2.32075 -3.00327 -1.06051 -1.08051 0.86225 2.40247 -1.92318 0.03696 1.99451 -1.70748 0.25007 2.17330 -2.07251 -0.26150 -0.38901 1.64837 -2.82381 -2.49129 -0.45391 1.35710 0.49647 2.32163 -1.26414 0.56102 2.24150 -1.82202 0.50814 0.39386 2.61353 -1.33950 -0.33177 -2.75358 1.47416 -2.19623 1.66515 -0.39030 3.10632 0.18850 -1.43087 -1.19338 2.17198 0.55261 2.42648 0.40058 -1.61174 0.39148 -1.63442 2.63645 0.99356 -2.50959 -0.91370 1.51121 -0.49273 -1.31637 2.96287 -2.92083 1.35841 0.81770 -1.12566 2.99744 2.67084 0.72749 -1.43259 -1.09603 -3.03939 1.08372 0.17070 -1.69850 -1.24564 0.61032 2.62447 -1.80277 0.54094 2.39690 0.69993 -1.14359 2.60508 0.76156 -1.36325 2.90077 0.50992 -1.50924 2.46980 0.45063 -1.77147 0.85329 2.84344 2.01426 -1.64417 0.34598 0.11180 2.73655 -1.55648 -0.81149 -2.58030 1.33799 1.09769 -0.67112 -3.03602 -0.87299 1.05391 0.52188 2.35770 -1.68645 -1.21624 0.61958 2.85861 -1.51613 2.21500 0.28537 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00186 -0.00001 0.00001 0.00001 -0.00032 -0.00000 0.00003 -0.00000 -0.00008 -0.00092 -0.00009 -0.00004 0.00056 0.00138 0.00065 0.00002 -0.00003 0.00092 0.00054 -0.00008 0.00011 0.00117 0.00172 -0.00228 0.00000 -0.00004 0.00018 -0.00008 0.00001 0.00093 -0.00010 -0.00001 -0.00024 -0.00030 -0.00003 -0.00003 -0.00013 0.00011 -0.00003 -0.00225 0.00030 0.00002 0.00000 0.00001 -0.00008 -0.00030 0.00001 -0.00012 -0.00213 -0.00204 -0.00009 -0.00527 -0.00127 0.00387 -0.00003 0.00442 0.00072 0.00005 -0.00068 -0.00004 0.00035 -0.00010 -0.00152 0.00003 -0.00180 -0.00007 -0.00011 0.00166 -0.00092 0.00115 -0.00209 -0.00466 0.00198 -0.00054 -0.00006 -0.00120 -0.00005 0.00125 0.00059 0.00183 0.00108 0.00002 -0.00017 0.00042 -0.00115 -0.00012 0.00094 0.00028 0.00000 0.00069 -0.00004 -0.00115 -0.00010 0.00000 0.00069 0.00071 -0.00042 -0.00063 -0.00017 0.00048 -0.00012 -0.00010 -0.00005 0.00152 -0.00123 0.00010 0.00146 -0.00049 0.00138 -0.00004 -0.00064 0.00044 -0.00000 -0.00052 0.00031 -0.00023 0.00016 -0.00166 -0.00049 0.00016 -0.00058 0.00026 -0.00033 0.00028 0.00147 0.00056 0.00035 -0.00021 0.00032 -0.00112 -0.00030 0.00087 0.00066 0.00020 0.00063 -0.00058 0.00083 0.00033 0.00023 0.00011 -0.00046 0.00032 -0.00065 -0.00025 0.00002 0.00060 -0.00140 -0.00259 -0.00064 0.00237 0.00117 0.00313 0.00017 0.00050 0.00100 -0.00158 -0.00125 -0.00076 -0.00155 -0.00084 -0.00455 -0.00384 -0.00415 -0.00483 0.00468 0.00400 0.00195 0.00127 -0.00220 -0.00291 -0.00249 0.00762 0.00691 0.00733 0.00231 0.00161 0.00203 -0.00024 -0.00029 -0.00005 -0.00009 -0.00162 -0.00224 -0.00044 -0.00154 -0.00215 -0.00036 0.00017 0.00038 0.00094 0.00177 0.00198 0.00254 0.00396 -0.00373 0.00142 0.00307 -0.00462 0.00053 -0.00321 -0.00319 -0.00236 -0.00128 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0.00762 0.00692 0.00734 0.00231 0.00161 0.00203 -0.00024 -0.00029 -0.00005 -0.00009 -0.00162 -0.00223 -0.00044 -0.00154 -0.00215 -0.00036 0.00017 0.00038 0.00094 0.00177 0.00198 0.00254 0.00396 -0.00373 0.00142 0.00307 -0.00462 0.00053 -0.00321 -0.00319 -0.00236 -0.00128 -0.00126 -0.00043 0.00287 0.01520 0.00450 0.00400 0.00343 -0.00850 -0.00907 0.00187 0.00130 -0.00069 0.00028 0.00032 -0.00161 -0.00064 -0.00060 -0.00107 -0.00010 -0.00006 -0.00500 -0.00587 0.00073 0.00070 0.00172 0.00169 0.00048 0.00045 0.00080 0.00144 0.00241 0.00305 -0.00113 -0.00193 -0.00154 -0.00233 -0.00108 -0.00187 0.00431 0.00151 0.00245 0.00426 0.00146 0.00240 0.00310 0.00030 0.00124 0.00055 -0.00003 -0.00031 0.00078 0.00019 -0.00008 0.00203 0.00157 0.00055 0.00031 0.00047 0.00194 0.00170 0.00186 -0.00440 -0.00163 -0.00241 3.37795 1.85107 1.85732 1.85524 3.36031 3.40672 1.84954 1.82342 1.86045 3.43980 1.85274 1.84216 3.32129 3.48690 3.33673 1.82396 1.85267 3.28417 3.40719 1.86840 1.85368 3.38781 3.33370 3.47451 1.82361 1.86881 3.50110 1.86141 1.82355 3.40389 1.85962 1.85530 3.36330 3.35160 1.84783 1.85940 3.25410 1.84682 1.85083 3.52329 3.45506 1.87317 1.82373 1.82351 1.85204 3.38884 1.82426 1.86652 1.87319 1.74826 1.85704 2.12535 2.04663 1.61811 1.85660 2.05767 1.71480 1.81736 1.80375 1.72413 1.57329 1.82893 1.89481 1.83542 1.94838 1.82702 1.82302 1.90799 1.86661 2.51565 1.67145 1.49769 2.85708 2.10933 1.76249 1.71197 1.85741 2.16785 1.79558 1.62263 1.89952 1.83583 1.87663 2.40009 1.51342 1.84422 1.81722 1.92000 1.80956 1.95567 1.78559 1.67040 1.88810 1.81585 2.89508 1.69532 1.77165 2.03953 1.99320 2.08873 1.85290 1.83530 1.94808 1.76632 1.94575 2.04004 1.77226 2.14096 1.60989 1.84930 2.89534 3.09340 2.98506 2.94721 3.06993 3.21429 2.96494 3.00422 3.15369 2.98643 2.94442 3.08142 3.05725 3.07948 2.96546 2.95822 3.19382 3.09743 3.07659 3.10612 3.07937 2.98942 3.08573 3.16256 3.19161 3.01472 3.12462 3.13399 3.21406 3.08751 3.09404 3.24002 3.06593 3.04912 3.29104 3.01359 1.03724 -2.96690 -1.01801 -0.83085 1.44819 -2.88610 1.96654 -1.64565 0.38187 -2.37852 0.29248 2.31999 -3.00481 -1.06135 -1.08506 0.85841 2.39833 -1.92799 0.04164 1.99850 -1.70553 0.25133 2.17110 -2.07542 -0.26399 -0.38139 1.65528 -2.81647 -2.48897 -0.45230 1.35912 0.49623 2.32134 -1.26419 0.56093 2.23988 -1.82425 0.50770 0.39233 2.61138 -1.33985 -0.33160 -2.75319 1.47510 -2.19446 1.66713 -0.38776 3.11028 0.18477 -1.42945 -1.19031 2.16736 0.55314 2.42327 0.39739 -1.61410 0.39020 -1.63568 2.63601 0.99643 -2.49439 -0.90919 1.51521 -0.48931 -1.32487 2.95380 -2.91896 1.35971 0.81700 -1.12538 2.99776 2.66923 0.72685 -1.43319 -1.09710 -3.03949 1.08366 0.16570 -1.70437 -1.24490 0.61102 2.62619 -1.80108 0.54143 2.39735 0.70073 -1.14216 2.60749 0.76461 -1.36438 2.89885 0.50838 -1.51158 2.46872 0.44877 -1.76716 0.85480 2.84589 2.01851 -1.64271 0.34837 0.11489 2.73685 -1.55525 -0.81093 -2.58033 1.33768 1.09847 -0.67093 -3.03611 -0.87097 1.05548 0.52243 2.35801 -1.68598 -1.21430 0.62128 2.86047 -1.52052 2.21337 0.28297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.009708 0.002240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.950702e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1279.6435762752 42 42 42 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) -0.0443139895 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.699084 0.000000 3.419440 5.642713 0.000000 2.787112 5.303547 1.802758 0.000000 3.371487 6.121393 2.455303 0.964912 0.000000 2.857438 2.930599 5.179368 3.946642 4.407719 0.000000 3.236698 2.091321 5.551566 4.560655 5.148091 0.980475 0.000000 3.022787 4.870476 2.418551 0.984547 1.560815 3.404997 3.994228 0.000000 1.909869 2.950191 4.597863 3.467128 3.968558 0.974851 1.542123 3.148344 0.000000 4.285389 0.981744 6.369401 5.817927 6.565654 2.816117 1.844457 5.276833 3.118100 0.000000 4.906756 1.542526 6.549213 6.045376 6.809974 3.265707 2.339296 5.398512 3.708025 0.965189 0.000000 4.026879 6.009769 0.978716 2.780356 3.401225 5.945351 6.213956 3.350716 5.336716 6.816364 6.974696 0.000000 4.365226 5.698794 1.555943 3.183824 3.921693 5.954433 6.100402 3.495689 5.450791 6.506164 6.549224 0.980408 0.000000 3.991037 5.948101 3.238879 4.542209 5.189059 6.556838 6.642832 5.181074 5.727796 6.887578 7.299987 2.724362 3.110815 0.000000 3.738023 5.797180 2.288233 3.740930 4.399872 6.165529 6.320306 4.381469 5.391465 6.706235 7.037887 1.737420 2.200781 0.988753 0.000000 4.949430 6.631100 3.796758 5.296714 5.936018 7.438530 7.477709 5.921625 6.641032 7.593252 7.944197 3.076947 3.338212 0.980867 1.556920 0.000000 3.762000 4.122166 3.845185 2.731271 3.242017 2.735695 3.111129 1.765376 2.986381 4.278978 4.172694 4.633271 4.449205 6.311315 5.580838 7.024231 0.000000 4.628508 4.831126 4.592732 3.386671 3.698251 3.236496 3.641608 2.407668 3.669638 4.837179 4.624624 5.393913 5.196390 7.230600 6.466333 7.926412 0.965012 0.000000 3.305622 3.543948 4.270965 3.028048 3.529583 1.757254 2.201596 2.181758 2.135809 3.599846 3.640975 5.076402 4.966771 6.379662 5.760903 7.168965 0.988953 1.564917 0.000000 6.636776 7.771542 4.998752 6.693058 7.350722 8.914611 8.859875 7.232963 8.198104 8.745716 8.960315 4.091791 4.054018 2.794507 3.098256 1.839838 8.203583 9.059852 8.473635 0.000000 6.420015 7.149200 4.785385 6.461591 7.201528 8.470678 8.344013 6.882898 7.825651 8.113293 8.252957 3.896514 3.636135 2.918212 3.078269 2.129911 7.678760 8.523815 7.970040 0.985056 0.000000 7.024581 8.345953 4.940591 6.706636 7.291907 9.289339 9.303030 7.276733 8.589662 9.305498 9.475768 3.982122 3.976982 3.245301 3.325059 2.336419 8.333690 9.140398 8.697580 0.964980 1.549025 0.000000 2.770534 1.778369 4.247698 4.340778 5.241823 3.477629 3.047924 4.180481 3.036144 2.739750 3.156944 4.464368 4.214020 4.181479 4.054868 4.855150 4.050621 4.954494 3.713158 6.049822 5.487748 6.619559 0.000000 1.786549 2.277182 3.738298 3.624604 4.470587 3.001704 2.832977 3.572621 2.351541 3.110405 3.646217 4.095899 4.048325 3.882580 3.703603 4.692643 3.727083 4.662485 3.326959 6.109935 5.671116 6.622433 0.984118 0.000000 3.189642 2.588568 4.307231 4.754067 5.667491 4.406854 4.009489 4.750322 3.868503 3.568794 3.966717 4.317967 4.065827 3.563817 3.604795 4.139497 4.841696 5.768956 4.598287 5.252918 4.702866 5.900538 0.981787 1.566662 0.000000 4.310131 3.208834 3.900685 4.044868 4.935534 4.119375 3.835039 3.495997 4.127302 3.750060 3.429793 4.146973 3.480492 5.330019 4.744988 5.792861 2.816564 3.492147 3.133376 6.548272 5.795910 6.812766 2.761792 3.124879 3.242565 0.000000 4.026123 3.397402 3.680962 3.437976 4.254252 3.547178 3.445020 2.734382 3.641074 3.800596 3.520448 4.140119 3.616770 5.608354 4.936790 6.168032 1.852606 2.523867 2.285788 7.080735 6.406163 7.281568 3.099862 3.196004 3.742297 0.977847 0.000000 3.637352 2.444363 3.842480 3.985993 4.920506 3.706924 3.344943 3.563907 3.573911 3.154459 3.050158 4.081162 3.539249 4.786088 4.333334 5.323418 3.076852 3.891739 3.122004 6.233796 5.524248 6.614553 1.779910 2.233371 2.308005 0.983968 1.542561 0.000000 6.164115 6.000697 4.820261 6.294420 7.161786 7.692745 7.409421 6.463108 7.203167 6.919611 6.915628 4.103873 3.482531 3.653204 3.621365 3.262058 6.856267 7.669678 7.143173 2.775130 1.800766 3.247361 4.551839 4.999479 3.839330 4.530075 5.307636 4.320054 0.000000 5.525234 5.302349 4.723767 6.054973 6.949914 7.107017 6.786792 6.229183 6.577471 6.248135 6.343566 4.115097 3.602565 3.228018 3.347557 3.006622 6.600506 7.468338 6.757964 2.975201 2.133488 3.637753 3.816593 4.288117 3.009684 4.326909 5.101070 3.914900 0.977237 0.000000 5.786742 5.691376 4.146324 5.592821 6.458904 7.158637 6.928353 5.698374 6.724497 6.577035 6.506725 3.482680 2.721405 3.687597 3.396092 3.452025 6.060466 6.834847 6.435035 3.230789 2.302815 3.506436 4.274423 4.672032 3.732515 3.783691 4.515935 3.721872 0.979431 1.542299 0.000000 5.320529 5.420037 3.178502 4.415644 5.242486 6.297672 6.202731 4.357582 5.995020 6.184822 5.999820 2.780551 1.802725 4.251957 3.566397 4.307645 4.642287 5.307013 5.213838 4.513347 3.756729 4.532658 4.192420 4.423616 4.049161 2.709148 3.211498 3.037914 2.804666 3.137876 1.828181 0.000000 4.857011 4.587336 3.242478 4.109436 4.987989 5.476181 5.329157 3.867397 5.267586 5.292995 5.060808 3.121407 2.224142 4.555236 3.882343 4.787427 3.857997 4.531385 4.387465 5.233473 4.464081 5.358907 3.555156 3.838545 3.606150 1.722064 2.276835 2.157817 3.323302 3.426958 2.410629 0.991229 0.000000 6.133925 6.144159 3.730118 4.903796 5.649059 6.912600 6.837834 4.776764 6.694003 6.838557 6.549396 3.352787 2.398973 5.096949 4.367725 5.079043 4.966418 5.493206 5.659915 5.078074 4.329439 4.956300 5.055963 5.293855 4.971865 3.176113 3.596411 3.719609 3.410275 3.912916 2.453389 0.965075 1.564198 0.000000 2.770815 5.490184 4.372138 4.653652 5.117535 5.520046 5.721618 5.279615 4.555765 6.261477 6.971063 4.470677 5.026494 2.760501 3.184787 3.627036 6.348884 7.256182 6.026262 5.424347 5.561232 5.943414 4.114796 3.439412 3.819190 6.172210 6.204042 5.391569 5.955764 5.238712 5.959750 6.219516 6.132702 7.127189 0.000000 3.285041 6.344605 4.671122 4.878491 5.176389 6.050965 6.369414 5.609095 5.076191 7.074043 7.794531 4.797261 5.487553 3.219157 3.600917 4.025111 6.839866 7.705064 6.537939 5.821452 6.087597 6.248087 5.008166 4.264141 4.757301 6.923567 6.874815 6.196250 6.674183 6.021801 6.661493 6.851720 6.820352 7.720125 0.964954 0.000000 3.084619 5.611525 3.864937 4.516499 5.053401 5.872003 6.033551 5.181479 4.935896 6.465784 7.079891 3.779603 4.318241 1.792130 2.314378 2.649654 6.313473 7.241520 6.128812 4.457838 4.616819 4.963914 4.034316 3.470127 3.588815 5.852326 5.970747 5.130069 5.133850 4.484447 5.161349 5.528280 5.565784 6.426831 0.980103 1.544801 0.000000 4.315753 4.304057 4.690460 5.654860 6.534298 6.089672 5.762834 5.876777 5.446628 5.276143 5.635092 4.341275 4.128810 2.743450 3.146354 2.980454 6.283032 7.224579 6.177445 3.820729 3.342478 4.617078 2.747900 3.108036 1.773751 4.445736 5.069514 3.683748 2.823311 1.865636 3.134604 4.178400 4.141605 5.107539 3.792665 4.681140 3.251155 0.000000 4.803739 4.716280 5.528463 6.434520 7.282400 6.612380 6.245479 6.688406 5.942845 5.650686 6.091845 5.180412 5.042171 3.209299 3.815113 3.385333 7.091352 8.037985 6.899141 4.159591 3.809152 5.045847 3.331297 3.677281 2.372011 5.311977 5.932479 4.498786 3.474229 2.521555 3.952152 5.124630 5.093922 6.042171 3.872178 4.747194 3.435731 0.965350 0.000000 0.979546 4.220217 2.617275 1.820751 2.424123 3.108607 3.624541 2.190076 2.290734 4.800687 5.281772 3.357682 3.764395 3.910800 3.437130 4.836177 3.282806 4.130046 3.046198 6.476929 6.268959 6.737246 3.205286 2.280505 3.614967 4.105049 3.702981 3.617821 6.076289 5.569637 5.582902 4.883230 4.476046 5.620700 3.197184 3.575500 3.312191 4.642376 5.259031 0.000000 3.957588 4.769891 4.055331 5.131901 5.953124 6.105175 5.934381 5.501920 5.366976 5.745709 6.147385 3.659605 3.629276 1.763206 2.259659 2.103744 6.178405 7.132414 6.120776 3.285904 2.989178 4.025856 3.058562 3.123992 2.195015 4.647913 5.144681 3.934793 2.950148 2.143659 3.170669 4.080874 4.164406 5.020264 3.123103 3.935370 2.426593 0.987786 1.559487 4.177339 0.000000 0.982845 4.267547 3.570679 3.303373 3.833887 3.784809 4.093544 3.748672 2.818653 4.941138 5.615167 4.011258 4.465125 3.401540 3.343446 4.378939 4.671180 5.554263 4.274046 6.149534 6.050337 6.580768 3.105617 2.187405 3.240540 4.931733 4.774219 4.198757 6.021982 5.340651 5.770796 5.561557 5.240847 6.426539 1.793455 2.328708 2.203372 4.000407 4.371263 1.571412 3.511998 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4793,1.9546,.3126;-2.4924,-.3067,-2.4338;.4354,.0165,2.3791;-1.2823,.4801,2.6696;-1.5742,.8688,3.5031;-4.0204,.7368,-.1612;-3.9234,.3241,-1.0453;-1.976,-.1674,2.4072;-3.2326,1.3046,-.0759;-3.4402,-.435,-2.6553;-3.5792,-1.3886,-2.601;1.3663,-.204,2.1724;1.3299,-1.0745,1.7228;2.4799,1.451,.3169;2.0356,.8761,.9875;3.3966,1.1058,.2672;-3.1138,-1.203,1.5415;-3.8259,-1.6561,2.0093;-3.5466,-.547,.9412;4.8621,.0135,.0571;4.3222,-.7227,-.3128;5.1473,-.2942,.9262;-.9452,.0608,-1.6377;-1.1222,.7345,-.9426;-.0087,.1916,-1.9016;-1.2514,-2.3116,-.2573;-1.9021,-2.0477,.4233;-1.1271,-1.4936,-.79;3.1658,-1.8287,-1.1388;2.682,-1.1264,-1.616;2.5227,-2.1505,-.4739;1.2451,-2.5939,.7563;.3171,-2.5569,.41;1.3179,-3.4247,1.2419;.7405,3.5302,-.2048;.8771,4.2403,.4341;1.446,2.8765,-.0161;1.7397,.4064,-2.1095;2.0261,.9865,-2.826;-1.3328,1.5314,1.1838;1.9815,.8701,-1.2715;-.7281,2.5732,.1748; 0.4138095 0.2309574 0.2204630 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= 476 RedAO= T EigKep= 1.76D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 482 482 482 482 482 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74270966457 -1070.74270966 1 1.067089485549e+03 -5.090286637887e+03 1.672840667421e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12846 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340191. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.12D+01 1.24D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.91D+00 1.29D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.07D-02 1.37D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.51D-05 5.60D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.88D-08 1.67D-05. 70 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 8.69D-11 5.91D-07. 7 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 5.97D-14 2.50D-08. 2 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 7.21D-17 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 709 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.071 1.896 155.591 -0.277 -0.216 155.033 147.481 2.493 144.688 -0.762 -0.772 143.884 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14172.800S Tue Nov 5 08:50:42 2024 -19.13085 -19.13077 -19.12981 -19.12706 -19.12505 -19.12266 -19.12193 -19.11790 -19.11709 -19.11654 -19.11599 -19.11317 -19.11258 -19.11136 -1.03009 -1.02560 -1.01935 -1.01895 -1.01599 -1.01394 -1.01173 -1.00704 -1.00453 -1.00212 -0.99479 -0.99284 -0.99083 -0.98848 -0.54967 -0.54297 -0.54004 -0.53832 -0.53748 -0.53554 -0.53274 -0.52966 -0.52746 -0.52491 -0.52287 -0.52023 -0.51713 -0.51638 -0.43854 -0.43421 -0.43284 -0.43013 -0.41579 -0.40425 -0.40366 -0.40069 -0.39419 -0.39180 -0.38419 -0.37987 -0.37770 -0.36545 -0.33292 -0.32899 -0.32836 -0.32626 -0.32480 -0.32356 -0.32281 -0.32094 -0.31943 -0.31794 -0.31696 -0.31439 -0.31329 -0.31244 -0.00075 0.02581 0.03701 0.03897 0.05559 0.06125 0.06965 0.07784 0.09101 0.09504 0.10057 0.10554 0.11469 0.11772 0.12288 0.12412 0.13134 0.13313 0.14203 0.14438 0.15244 0.15373 0.15739 0.16167 0.16726 0.16904 0.17406 0.17865 0.18463 0.18559 0.18771 0.19610 0.19958 0.20200 0.20433 0.21021 0.21333 0.21492 0.21976 0.23054 0.23659 0.23697 0.24427 0.24847 0.25300 0.25638 0.25777 0.26245 0.26522 0.26648 0.26893 0.27161 0.27389 0.28085 0.28208 0.28598 0.28753 0.28803 0.29118 0.29740 0.30183 0.30549 0.30861 0.31600 0.31754 0.32078 0.33025 0.33616 0.36058 0.38753 0.39285 0.39805 0.41356 0.41593 0.43179 0.43972 0.46183 0.46316 0.46689 0.47874 0.48646 0.49038 0.50906 0.51796 0.52588 0.53322 0.54764 0.54921 0.55225 0.55327 0.56348 0.57552 0.57890 0.58133 0.58903 0.59664 0.60123 0.60830 0.62003 0.63127 0.63347 0.63907 0.65281 0.65567 0.66466 0.67609 0.68252 0.69209 0.69512 0.70095 0.70997 0.72637 0.93718 0.95619 0.96509 0.96736 0.97276 0.98009 0.98531 0.99139 0.99669 1.00270 1.01594 1.02151 1.02691 1.03207 1.04032 1.04109 1.04616 1.05186 1.05701 1.06234 1.06749 1.07111 1.07846 1.08072 1.09251 1.09946 1.10109 1.10247 1.10693 1.11410 1.11817 1.12945 1.13478 1.13938 1.14354 1.15036 1.15338 1.17279 1.17684 1.18480 1.19794 1.21158 1.24815 1.25182 1.26644 1.27304 1.27885 1.28698 1.29343 1.29395 1.30386 1.30731 1.31476 1.31953 1.32870 1.32972 1.34595 1.34869 1.35352 1.36611 1.37443 1.38311 1.38693 1.39315 1.40843 1.41668 1.42446 1.43283 1.43673 1.44928 1.45241 1.46902 1.47566 1.47623 1.48737 1.49083 1.50667 1.52005 1.53581 1.54193 1.55851 1.56095 1.57387 1.58248 1.59635 1.60147 1.60235 1.61469 1.63099 1.63770 1.64824 1.65392 1.67322 1.67746 1.68478 1.69582 1.70378 1.72006 1.72522 1.74166 1.75003 1.75406 1.76584 1.77666 1.78424 1.79220 1.81313 1.82917 1.85012 1.85848 1.86895 1.88406 2.02995 2.03127 2.03328 2.04141 2.04707 2.05096 2.05478 2.21439 2.23620 2.25444 2.26002 2.26360 2.28187 2.29245 2.30556 2.32185 2.34271 2.34778 2.35330 2.36429 2.37491 2.38993 2.42416 2.42429 2.43674 2.45841 2.47468 2.50210 2.56849 2.57479 2.58196 2.59323 2.59447 2.59972 2.60911 2.66529 2.67967 2.69610 2.70687 2.71244 2.72999 2.73404 2.73930 2.74867 2.75887 2.76807 2.78340 2.79715 2.80563 2.82142 2.82992 2.85362 2.86881 2.87962 2.90193 2.91353 3.06705 3.07669 3.08069 3.08432 3.08898 3.09443 3.09548 3.10140 3.10587 3.11037 3.11269 3.12208 3.13062 3.13172 3.13377 3.13858 3.14365 3.14970 3.15553 3.16004 3.16392 3.16945 3.17717 3.17999 3.19162 3.20977 3.21014 3.21888 3.29655 3.29876 3.30904 3.31376 3.32006 3.32427 3.33168 3.33776 3.33865 3.35234 3.36012 3.36265 3.37289 3.37745 3.69482 3.70935 3.70994 3.71398 3.71899 3.72223 3.72812 3.73775 3.74359 3.75380 3.75796 3.76383 3.78412 3.79449 3.90424 3.91125 3.91602 3.91969 3.92321 3.93025 3.93500 3.94137 3.94752 3.96370 3.96478 3.97429 3.99810 4.00258 5.00561 5.01421 5.01895 5.02175 5.02617 5.03706 5.04169 5.05056 5.05468 5.06255 5.08828 5.10261 5.11290 5.11932 5.36097 5.36885 5.39827 5.41583 5.42580 5.44275 5.45282 5.46159 5.46826 5.48624 5.50967 5.51296 5.54164 5.56630 5.64327 5.65147 5.65600 5.66754 5.67306 5.67643 5.70392 5.71435 5.73155 5.73440 5.74597 5.75692 5.78972 5.80128 49.87108 49.88542 49.88715 49.89778 49.90871 49.92255 49.92926 49.94182 49.94405 49.94825 49.95438 49.96548 49.97642 49.99105 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 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 H H -0.850440 0.384712 0.395950 -0.750134 0.350948 -0.732513 0.393500 0.403520 0.352468 -0.708235 0.308829 -0.774661 0.384233 -0.835996 0.417840 0.420860 -0.759305 0.355208 0.407826 -0.716565 0.399112 0.310245 -0.818728 0.381876 0.439899 -0.767334 0.380830 0.383339 -0.756229 0.357057 0.398555 -0.783230 0.431334 0.340679 -0.732721 0.325215 0.400045 -0.726446 0.331757 0.392083 0.404235 0.460381 -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 O O O O O O O O O O O O O O 0.002025 0.004334 0.013456 -0.014695 0.005522 0.002704 0.003730 -0.007209 0.003047 -0.003166 -0.000616 -0.011216 -0.007461 0.009547 0.00000 -7.32490715e-01 -4.45910330e-01 3.03006997e+00 1.60070762e+02 1.89611236e+00 1.55591164e+02 -2.77317222e-01 -2.16320245e-01 1.55032666e+02 -0.0010 -0.0004 0.0006 2.2281 6.2487 9.4965 29.3727 35.5045 38.0432 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1187 35.3471 38.0234 39.4003 45.9036 50.4537 53.8654 55.1497 60.5666 63.7857 65.8094 79.2967 80.6144 86.0892 89.7061 141.4411 143.6617 151.6109 165.8224 171.5581 184.0416 187.8047 192.8528 196.5121 200.7041 206.7389 212.1707 217.8497 222.9209 229.8556 235.9488 239.8911 247.7279 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF352/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 14H2O CONF352 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 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 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 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 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 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 490 A 476 A 476 728 490 70 70 1279.6435762752 42 42 42 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) -0.0443139895 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.699084 0.000000 3.419440 5.642713 0.000000 2.787112 5.303547 1.802758 0.000000 3.371487 6.121393 2.455303 0.964912 0.000000 2.857438 2.930599 5.179368 3.946642 4.407719 0.000000 3.236698 2.091321 5.551566 4.560655 5.148091 0.980475 0.000000 3.022787 4.870476 2.418551 0.984547 1.560815 3.404997 3.994228 0.000000 1.909869 2.950191 4.597863 3.467128 3.968558 0.974851 1.542123 3.148344 0.000000 4.285389 0.981744 6.369401 5.817927 6.565654 2.816117 1.844457 5.276833 3.118100 0.000000 4.906756 1.542526 6.549213 6.045376 6.809974 3.265707 2.339296 5.398512 3.708025 0.965189 0.000000 4.026879 6.009769 0.978716 2.780356 3.401225 5.945351 6.213956 3.350716 5.336716 6.816364 6.974696 0.000000 4.365226 5.698794 1.555943 3.183824 3.921693 5.954433 6.100402 3.495689 5.450791 6.506164 6.549224 0.980408 0.000000 3.991037 5.948101 3.238879 4.542209 5.189059 6.556838 6.642832 5.181074 5.727796 6.887578 7.299987 2.724362 3.110815 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8.470678 8.344013 6.882898 7.825651 8.113293 8.252957 3.896514 3.636135 2.918212 3.078269 2.129911 7.678760 8.523815 7.970040 0.985056 0.000000 7.024581 8.345953 4.940591 6.706636 7.291907 9.289339 9.303030 7.276733 8.589662 9.305498 9.475768 3.982122 3.976982 3.245301 3.325059 2.336419 8.333690 9.140398 8.697580 0.964980 1.549025 0.000000 2.770534 1.778369 4.247698 4.340778 5.241823 3.477629 3.047924 4.180481 3.036144 2.739750 3.156944 4.464368 4.214020 4.181479 4.054868 4.855150 4.050621 4.954494 3.713158 6.049822 5.487748 6.619559 0.000000 1.786549 2.277182 3.738298 3.624604 4.470587 3.001704 2.832977 3.572621 2.351541 3.110405 3.646217 4.095899 4.048325 3.882580 3.703603 4.692643 3.727083 4.662485 3.326959 6.109935 5.671116 6.622433 0.984118 0.000000 3.189642 2.588568 4.307231 4.754067 5.667491 4.406854 4.009489 4.750322 3.868503 3.568794 3.966717 4.317967 4.065827 3.563817 3.604795 4.139497 4.841696 5.768956 4.598287 5.252918 4.702866 5.900538 0.981787 1.566662 0.000000 4.310131 3.208834 3.900685 4.044868 4.935534 4.119375 3.835039 3.495997 4.127302 3.750060 3.429793 4.146973 3.480492 5.330019 4.744988 5.792861 2.816564 3.492147 3.133376 6.548272 5.795910 6.812766 2.761792 3.124879 3.242565 0.000000 4.026123 3.397402 3.680962 3.437976 4.254252 3.547178 3.445020 2.734382 3.641074 3.800596 3.520448 4.140119 3.616770 5.608354 4.936790 6.168032 1.852606 2.523867 2.285788 7.080735 6.406163 7.281568 3.099862 3.196004 3.742297 0.977847 0.000000 3.637352 2.444363 3.842480 3.985993 4.920506 3.706924 3.344943 3.563907 3.573911 3.154459 3.050158 4.081162 3.539249 4.786088 4.333334 5.323418 3.076852 3.891739 3.122004 6.233796 5.524248 6.614553 1.779910 2.233371 2.308005 0.983968 1.542561 0.000000 6.164115 6.000697 4.820261 6.294420 7.161786 7.692745 7.409421 6.463108 7.203167 6.919611 6.915628 4.103873 3.482531 3.653204 3.621365 3.262058 6.856267 7.669678 7.143173 2.775130 1.800766 3.247361 4.551839 4.999479 3.839330 4.530075 5.307636 4.320054 0.000000 5.525234 5.302349 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4.464081 5.358907 3.555156 3.838545 3.606150 1.722064 2.276835 2.157817 3.323302 3.426958 2.410629 0.991229 0.000000 6.133925 6.144159 3.730118 4.903796 5.649059 6.912600 6.837834 4.776764 6.694003 6.838557 6.549396 3.352787 2.398973 5.096949 4.367725 5.079043 4.966418 5.493206 5.659915 5.078074 4.329439 4.956300 5.055963 5.293855 4.971865 3.176113 3.596411 3.719609 3.410275 3.912916 2.453389 0.965075 1.564198 0.000000 2.770815 5.490184 4.372138 4.653652 5.117535 5.520046 5.721618 5.279615 4.555765 6.261477 6.971063 4.470677 5.026494 2.760501 3.184787 3.627036 6.348884 7.256182 6.026262 5.424347 5.561232 5.943414 4.114796 3.439412 3.819190 6.172210 6.204042 5.391569 5.955764 5.238712 5.959750 6.219516 6.132702 7.127189 0.000000 3.285041 6.344605 4.671122 4.878491 5.176389 6.050965 6.369414 5.609095 5.076191 7.074043 7.794531 4.797261 5.487553 3.219157 3.600917 4.025111 6.839866 7.705064 6.537939 5.821452 6.087597 6.248087 5.008166 4.264141 4.757301 6.923567 6.874815 6.196250 6.674183 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6.050337 6.580768 3.105617 2.187405 3.240540 4.931733 4.774219 4.198757 6.021982 5.340651 5.770796 5.561557 5.240847 6.426539 1.793455 2.328708 2.203372 4.000407 4.371263 1.571412 3.511998 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4793,1.9546,.3126;-2.4924,-.3067,-2.4338;.4354,.0165,2.3791;-1.2823,.4801,2.6696;-1.5742,.8688,3.5031;-4.0204,.7368,-.1612;-3.9234,.3241,-1.0453;-1.976,-.1674,2.4072;-3.2326,1.3046,-.0759;-3.4402,-.435,-2.6553;-3.5792,-1.3886,-2.601;1.3663,-.204,2.1724;1.3299,-1.0745,1.7228;2.4799,1.451,.3169;2.0356,.8761,.9875;3.3966,1.1058,.2672;-3.1138,-1.203,1.5415;-3.8259,-1.6561,2.0093;-3.5466,-.547,.9412;4.8621,.0135,.0571;4.3222,-.7227,-.3128;5.1473,-.2942,.9262;-.9452,.0608,-1.6377;-1.1222,.7345,-.9426;-.0087,.1916,-1.9016;-1.2514,-2.3116,-.2573;-1.9021,-2.0477,.4233;-1.1271,-1.4936,-.79;3.1658,-1.8287,-1.1388;2.682,-1.1264,-1.616;2.5227,-2.1505,-.4739;1.2451,-2.5939,.7563;.3171,-2.5569,.41;1.3179,-3.4247,1.2419;.7405,3.5302,-.2048;.8771,4.2403,.4341;1.446,2.8765,-.0161;1.7397,.4064,-2.1095;2.0261,.9865,-2.826;-1.3328,1.5314,1.1838;1.9815,.8701,-1.2715;-.7281,2.5732,.1748; 0.4138095 0.2309574 0.2204630 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= 476 RedAO= T EigKep= 1.76D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 482 482 482 482 482 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74270966461 -1070.74270966453 0.000000000086 -1070.74270966 2 1.067089496315e+03 -5.090286654462e+03 1.672840673229e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT278.100S Tue Nov 5 08:51:18 2024 -19.13085 -19.13077 -19.12981 -19.12706 -19.12505 -19.12266 -19.12193 -19.11789 -19.11709 -19.11654 -19.11599 -19.11317 -19.11258 -19.11136 -1.03009 -1.02560 -1.01935 -1.01895 -1.01599 -1.01394 -1.01173 -1.00704 -1.00453 -1.00212 -0.99479 -0.99284 -0.99083 -0.98848 -0.54967 -0.54297 -0.54004 -0.53832 -0.53748 -0.53554 -0.53274 -0.52966 -0.52746 -0.52491 -0.52288 -0.52023 -0.51713 -0.51638 -0.43854 -0.43422 -0.43284 -0.43013 -0.41579 -0.40425 -0.40366 -0.40069 -0.39419 -0.39180 -0.38419 -0.37987 -0.37770 -0.36545 -0.33292 -0.32899 -0.32836 -0.32626 -0.32480 -0.32356 -0.32281 -0.32094 -0.31943 -0.31794 -0.31696 -0.31439 -0.31329 -0.31244 -0.00075 0.02581 0.03701 0.03897 0.05559 0.06125 0.06965 0.07784 0.09101 0.09504 0.10057 0.10554 0.11469 0.11772 0.12288 0.12412 0.13134 0.13313 0.14203 0.14438 0.15244 0.15373 0.15739 0.16167 0.16726 0.16904 0.17406 0.17865 0.18463 0.18559 0.18771 0.19610 0.19958 0.20200 0.20433 0.21021 0.21333 0.21492 0.21976 0.23054 0.23659 0.23697 0.24427 0.24847 0.25300 0.25638 0.25777 0.26245 0.26522 0.26648 0.26893 0.27161 0.27389 0.28085 0.28208 0.28598 0.28753 0.28803 0.29118 0.29740 0.30183 0.30549 0.30861 0.31600 0.31754 0.32078 0.33025 0.33616 0.36058 0.38753 0.39285 0.39805 0.41356 0.41593 0.43179 0.43972 0.46183 0.46316 0.46689 0.47874 0.48646 0.49038 0.50906 0.51796 0.52588 0.53322 0.54764 0.54921 0.55225 0.55327 0.56348 0.57552 0.57890 0.58133 0.58903 0.59664 0.60123 0.60830 0.62003 0.63127 0.63347 0.63907 0.65281 0.65567 0.66466 0.67609 0.68252 0.69209 0.69512 0.70095 0.70997 0.72637 0.93718 0.95619 0.96509 0.96736 0.97276 0.98009 0.98531 0.99139 0.99669 1.00270 1.01594 1.02151 1.02691 1.03207 1.04032 1.04109 1.04616 1.05186 1.05701 1.06234 1.06749 1.07111 1.07846 1.08072 1.09251 1.09946 1.10109 1.10247 1.10693 1.11410 1.11817 1.12945 1.13478 1.13938 1.14354 1.15036 1.15338 1.17279 1.17684 1.18480 1.19794 1.21158 1.24815 1.25182 1.26644 1.27304 1.27885 1.28698 1.29343 1.29395 1.30386 1.30731 1.31476 1.31953 1.32870 1.32972 1.34595 1.34869 1.35352 1.36611 1.37443 1.38311 1.38693 1.39315 1.40843 1.41668 1.42446 1.43283 1.43673 1.44928 1.45241 1.46902 1.47566 1.47623 1.48737 1.49083 1.50667 1.52005 1.53581 1.54193 1.55851 1.56095 1.57387 1.58248 1.59635 1.60147 1.60235 1.61469 1.63099 1.63770 1.64824 1.65392 1.67322 1.67746 1.68478 1.69582 1.70378 1.72006 1.72522 1.74166 1.75003 1.75406 1.76584 1.77666 1.78424 1.79220 1.81313 1.82917 1.85012 1.85848 1.86895 1.88406 2.02995 2.03127 2.03328 2.04141 2.04707 2.05096 2.05478 2.21439 2.23620 2.25444 2.26002 2.26360 2.28187 2.29245 2.30556 2.32185 2.34271 2.34778 2.35330 2.36429 2.37491 2.38993 2.42416 2.42429 2.43674 2.45841 2.47468 2.50210 2.56849 2.57479 2.58196 2.59323 2.59447 2.59972 2.60911 2.66529 2.67967 2.69610 2.70687 2.71244 2.72999 2.73404 2.73930 2.74867 2.75887 2.76807 2.78340 2.79715 2.80563 2.82142 2.82992 2.85362 2.86881 2.87962 2.90193 2.91353 3.06705 3.07669 3.08069 3.08432 3.08898 3.09443 3.09548 3.10139 3.10587 3.11037 3.11269 3.12208 3.13062 3.13172 3.13377 3.13858 3.14365 3.14970 3.15553 3.16004 3.16392 3.16945 3.17717 3.17999 3.19162 3.20977 3.21014 3.21888 3.29655 3.29876 3.30904 3.31376 3.32006 3.32427 3.33168 3.33776 3.33865 3.35234 3.36012 3.36265 3.37289 3.37745 3.69482 3.70935 3.70994 3.71398 3.71899 3.72223 3.72812 3.73775 3.74359 3.75380 3.75796 3.76383 3.78412 3.79449 3.90424 3.91125 3.91602 3.91969 3.92321 3.93025 3.93500 3.94137 3.94752 3.96370 3.96478 3.97429 3.99810 4.00258 5.00561 5.01421 5.01895 5.02175 5.02617 5.03706 5.04169 5.05056 5.05468 5.06255 5.08828 5.10261 5.11290 5.11932 5.36097 5.36885 5.39827 5.41583 5.42580 5.44275 5.45282 5.46159 5.46826 5.48624 5.50967 5.51296 5.54164 5.56630 5.64327 5.65147 5.65600 5.66754 5.67306 5.67643 5.70392 5.71435 5.73155 5.73440 5.74597 5.75692 5.78972 5.80128 49.87108 49.88542 49.88715 49.89778 49.90871 49.92255 49.92926 49.94182 49.94405 49.94825 49.95438 49.96549 49.97642 49.99105 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 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 H H -0.850440 0.384712 0.395950 -0.750134 0.350948 -0.732512 0.393500 0.403520 0.352468 -0.708235 0.308829 -0.774661 0.384233 -0.835997 0.417841 0.420860 -0.759304 0.355208 0.407826 -0.716565 0.399112 0.310244 -0.818728 0.381876 0.439899 -0.767335 0.380830 0.383339 -0.756230 0.357058 0.398556 -0.783230 0.431334 0.340680 -0.732721 0.325215 0.400045 -0.726446 0.331758 0.392083 0.404235 0.460381 -0.00000 -1.8618 -1.1334 7.7017 8.0042 -118.4682 -89.4401 -87.2135 17.1658 -13.5496 -4.0001 -20.0943 8.9338 11.1604 17.1658 -13.5496 -4.0001 -38.0968 8.4547 51.9141 1.7172 -62.0957 111.3165 -11.5790 7.8483 61.5794 -29.5288 -4503.8418 -1350.2775 -1244.2532 306.8569 32.3058 63.9848 -2.2240 -311.9837 13.2419 -912.7435 -814.8465 -425.4473 -94.2320 59.6033 81.9554 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF352 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7427097 RMSD=7.086e-09 Dipole=-0.7131758,-0.8271591,-2.9536243 Quadrupole=7.5998466,-13.7048491,6.1050025,-9.1066806,11.4108921,9.3121519 PG=C01 [X(H28O14)] 0 0.3211038725 -2.4383051979 0.2214787737 0 -2.0919472327 -0.9940728124 2.6245180261 0 0.4208310456 -0.2047706784 -2.3657878585 0 -0.4722882006 -1.7707441661 -2.3655820484 0 -0.3762758883 -2.4154919173 -3.0770158178 0 -2.3650063996 -3.245161951 0.7680573308 0 -2.6191602014 -2.7075223896 1.5475955615 0 -1.4307917403 -1.7445346136 -2.1421600093 0 -1.4019543729 -3.1141797186 0.692502599 0 -2.8681396488 -1.5118990974 2.9298096711 0 -3.6307885225 -0.957115608 2.7244524789 0 0.9243496127 0.6327837795 -2.3123448833 0 0.2727738812 1.3056147476 -2.0226083558 0 2.8010728128 0.63832863 -0.3374955183 0 2.1091031184 0.591380747 -1.0421986244 0 3.2137180135 1.5200004895 -0.457825441 0 -3.0019465645 -1.6291946577 -1.3454665981 0 -3.8085982447 -1.9029418472 -1.7989246128 0 -2.877769604 -2.2575454646 -0.591953144 0 3.4910318575 3.3317449534 -0.6180897164 0 2.5763008902 3.5478371607 -0.3232899337 0 3.5152273069 3.5604898085 -1.5552536088 0 -0.6970255561 -0.3491115276 1.7296360479 0 -0.3254645206 -1.0836266016 1.1902672728 0 0.0534263822 0.2604357106 1.9004561059 0 -2.5160144257 0.7986173455 -0.0028463743 0 -2.7698140212 0.0252024057 -0.5446952718 0 -1.8777761108 0.4276311551 0.6477029926 0 0.944328567 3.6908669323 0.4243508477 0 1.0692522211 2.9696033977 1.0717797688 0 0.2865478097 3.3324737622 -0.206651266 0 -0.8870171284 2.5033388214 -1.3369276273 0 -1.5387956904 1.9104760769 -0.8827992486 0 -1.3952558178 3.0288809553 -1.9669032931 0 2.9871737362 -1.8944117125 0.7446124456 0 3.6061128008 -2.4264695168 0.2298647835 0 3.0430774933 -0.9939736187 0.3616134227 0 1.4452257337 1.3594503172 1.9358675022 0 2.0260201759 1.3035724042 2.7049288124 0 0.1654852071 -2.2252851483 -0.7218748998 0 1.9754154731 1.0294013271 1.1705655594 0 1.2844518499 -2.3213174621 0.3772282357 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3211,-2.4383,.2215;-2.0919,-.9941,2.6245;.4208,-.2048,-2.3658;-.4723,-1.7707,-2.3656;-.3763,-2.4155,-3.077;-2.365,-3.2452,.7681;-2.6192,-2.7075,1.5476;-1.4308,-1.7445,-2.1422;-1.402,-3.1142,.6925;-2.8681,-1.5119,2.9298;-3.6308,-.9571,2.7245;.9244,.6328,-2.3123;.2728,1.3056,-2.0226;2.8011,.6383,-.3375;2.1091,.5914,-1.0422;3.2137,1.52,-.4578;-3.0019,-1.6292,-1.3455;-3.8086,-1.9029,-1.7989;-2.8778,-2.2575,-.592;3.491,3.3317,-.6181;2.5763,3.5478,-.3233;3.5152,3.5605,-1.5553;-.697,-.3491,1.7296;-.3255,-1.0836,1.1903;.0534,.2604,1.9005;-2.516,.7986,-.0028;-2.7698,.0252,-.5447;-1.8778,.4276,.6477;.9443,3.6909,.4244;1.0693,2.9696,1.0718;.2865,3.3325,-.2067;-.887,2.5033,-1.3369;-1.5388,1.9105,-.8828;-1.3953,3.0289,-1.9669;2.9872,-1.8944,.7446;3.6061,-2.4265,.2299;3.0431,-.994,.3616;1.4452,1.3595,1.9359;2.026,1.3036,2.7049;.1655,-2.2253,-.7219;1.9754,1.0294,1.1706;1.2845,-2.3213,.3772; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF352/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 14H2O CONF352 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 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 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 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 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 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 490 A 476 A 476 728 490 70 70 1279.6435762752 42 42 42 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) -0.0443139895 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.699084 0.000000 3.419440 5.642713 0.000000 2.787112 5.303547 1.802758 0.000000 3.371487 6.121393 2.455303 0.964912 0.000000 2.857438 2.930599 5.179368 3.946642 4.407719 0.000000 3.236698 2.091321 5.551566 4.560655 5.148091 0.980475 0.000000 3.022787 4.870476 2.418551 0.984547 1.560815 3.404997 3.994228 0.000000 1.909869 2.950191 4.597863 3.467128 3.968558 0.974851 1.542123 3.148344 0.000000 4.285389 0.981744 6.369401 5.817927 6.565654 2.816117 1.844457 5.276833 3.118100 0.000000 4.906756 1.542526 6.549213 6.045376 6.809974 3.265707 2.339296 5.398512 3.708025 0.965189 0.000000 4.026879 6.009769 0.978716 2.780356 3.401225 5.945351 6.213956 3.350716 5.336716 6.816364 6.974696 0.000000 4.365226 5.698794 1.555943 3.183824 3.921693 5.954433 6.100402 3.495689 5.450791 6.506164 6.549224 0.980408 0.000000 3.991037 5.948101 3.238879 4.542209 5.189059 6.556838 6.642832 5.181074 5.727796 6.887578 7.299987 2.724362 3.110815 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4793,1.9546,.3126;-2.4924,-.3067,-2.4338;.4354,.0165,2.3791;-1.2823,.4801,2.6696;-1.5742,.8688,3.5031;-4.0204,.7368,-.1612;-3.9234,.3241,-1.0453;-1.976,-.1674,2.4072;-3.2326,1.3046,-.0759;-3.4402,-.435,-2.6553;-3.5792,-1.3886,-2.601;1.3663,-.204,2.1724;1.3299,-1.0745,1.7228;2.4799,1.451,.3169;2.0356,.8761,.9875;3.3966,1.1058,.2672;-3.1138,-1.203,1.5415;-3.8259,-1.6561,2.0093;-3.5466,-.547,.9412;4.8621,.0135,.0571;4.3222,-.7227,-.3128;5.1473,-.2942,.9262;-.9452,.0608,-1.6377;-1.1222,.7345,-.9426;-.0087,.1916,-1.9016;-1.2514,-2.3116,-.2573;-1.9021,-2.0477,.4233;-1.1271,-1.4936,-.79;3.1658,-1.8287,-1.1388;2.682,-1.1264,-1.616;2.5227,-2.1505,-.4739;1.2451,-2.5939,.7563;.3171,-2.5569,.41;1.3179,-3.4247,1.2419;.7405,3.5302,-.2048;.8771,4.2403,.4341;1.446,2.8765,-.0161;1.7397,.4064,-2.1095;2.0261,.9865,-2.826;-1.3328,1.5314,1.1838;1.9815,.8701,-1.2715;-.7281,2.5732,.1748; 0.4138095 0.2309574 0.2204630 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= 476 RedAO= T EigKep= 1.76D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 482 482 482 482 482 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74270966461 -1070.74270966457 0.000000000041 -1070.74270966 2 1.067089496315e+03 -5.090286654462e+03 1.672840673229e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT10174.200S Tue Nov 5 09:15:48 2024 -19.13085 -19.13077 -19.12981 -19.12706 -19.12505 -19.12266 -19.12193 -19.11789 -19.11709 -19.11654 -19.11599 -19.11317 -19.11258 -19.11136 -1.03009 -1.02560 -1.01935 -1.01895 -1.01599 -1.01394 -1.01173 -1.00704 -1.00453 -1.00212 -0.99479 -0.99284 -0.99083 -0.98848 -0.54967 -0.54297 -0.54004 -0.53832 -0.53748 -0.53554 -0.53274 -0.52966 -0.52746 -0.52491 -0.52288 -0.52023 -0.51713 -0.51638 -0.43854 -0.43422 -0.43284 -0.43013 -0.41579 -0.40425 -0.40366 -0.40069 -0.39419 -0.39180 -0.38419 -0.37987 -0.37770 -0.36545 -0.33292 -0.32899 -0.32836 -0.32626 -0.32480 -0.32356 -0.32281 -0.32094 -0.31943 -0.31794 -0.31696 -0.31439 -0.31329 -0.31244 -0.00075 0.02581 0.03701 0.03897 0.05559 0.06125 0.06965 0.07784 0.09101 0.09504 0.10057 0.10554 0.11469 0.11772 0.12288 0.12412 0.13134 0.13313 0.14203 0.14438 0.15244 0.15373 0.15739 0.16167 0.16726 0.16904 0.17406 0.17865 0.18463 0.18559 0.18771 0.19610 0.19958 0.20200 0.20433 0.21021 0.21333 0.21492 0.21976 0.23054 0.23659 0.23697 0.24427 0.24847 0.25300 0.25638 0.25777 0.26245 0.26522 0.26648 0.26893 0.27161 0.27389 0.28085 0.28208 0.28598 0.28753 0.28803 0.29118 0.29740 0.30183 0.30549 0.30861 0.31600 0.31754 0.32078 0.33025 0.33616 0.36058 0.38753 0.39285 0.39805 0.41356 0.41593 0.43179 0.43972 0.46183 0.46316 0.46689 0.47874 0.48646 0.49038 0.50906 0.51796 0.52588 0.53322 0.54764 0.54921 0.55225 0.55327 0.56348 0.57552 0.57890 0.58133 0.58903 0.59664 0.60123 0.60830 0.62003 0.63127 0.63347 0.63907 0.65281 0.65567 0.66466 0.67609 0.68252 0.69209 0.69512 0.70095 0.70997 0.72637 0.93718 0.95619 0.96509 0.96736 0.97276 0.98009 0.98531 0.99139 0.99669 1.00270 1.01594 1.02151 1.02691 1.03207 1.04032 1.04109 1.04616 1.05186 1.05701 1.06234 1.06749 1.07111 1.07846 1.08072 1.09251 1.09946 1.10109 1.10247 1.10693 1.11410 1.11817 1.12945 1.13478 1.13938 1.14354 1.15036 1.15338 1.17279 1.17684 1.18480 1.19794 1.21158 1.24815 1.25182 1.26644 1.27304 1.27885 1.28698 1.29343 1.29395 1.30386 1.30731 1.31476 1.31953 1.32870 1.32972 1.34595 1.34869 1.35352 1.36611 1.37443 1.38311 1.38693 1.39315 1.40843 1.41668 1.42446 1.43283 1.43673 1.44928 1.45241 1.46902 1.47566 1.47623 1.48737 1.49083 1.50667 1.52005 1.53581 1.54193 1.55851 1.56095 1.57387 1.58248 1.59635 1.60147 1.60235 1.61469 1.63099 1.63770 1.64824 1.65392 1.67322 1.67746 1.68478 1.69582 1.70378 1.72006 1.72522 1.74166 1.75003 1.75406 1.76584 1.77666 1.78424 1.79220 1.81313 1.82917 1.85012 1.85848 1.86895 1.88406 2.02995 2.03127 2.03328 2.04141 2.04707 2.05096 2.05478 2.21439 2.23620 2.25444 2.26002 2.26360 2.28187 2.29245 2.30556 2.32185 2.34271 2.34778 2.35330 2.36429 2.37491 2.38993 2.42416 2.42429 2.43674 2.45841 2.47468 2.50210 2.56849 2.57479 2.58196 2.59323 2.59447 2.59972 2.60911 2.66529 2.67967 2.69610 2.70687 2.71244 2.72999 2.73404 2.73930 2.74867 2.75887 2.76807 2.78340 2.79715 2.80563 2.82142 2.82992 2.85362 2.86881 2.87962 2.90193 2.91353 3.06705 3.07669 3.08069 3.08432 3.08898 3.09443 3.09548 3.10139 3.10587 3.11037 3.11269 3.12208 3.13062 3.13172 3.13377 3.13858 3.14365 3.14970 3.15553 3.16004 3.16392 3.16945 3.17717 3.17999 3.19162 3.20977 3.21014 3.21888 3.29655 3.29876 3.30904 3.31376 3.32006 3.32427 3.33168 3.33776 3.33865 3.35234 3.36012 3.36265 3.37289 3.37745 3.69482 3.70935 3.70994 3.71398 3.71899 3.72223 3.72812 3.73775 3.74359 3.75380 3.75796 3.76383 3.78412 3.79449 3.90424 3.91125 3.91602 3.91969 3.92321 3.93025 3.93500 3.94137 3.94752 3.96370 3.96478 3.97429 3.99810 4.00258 5.00561 5.01421 5.01895 5.02175 5.02617 5.03706 5.04169 5.05056 5.05468 5.06255 5.08828 5.10261 5.11290 5.11932 5.36097 5.36885 5.39827 5.41583 5.42580 5.44275 5.45282 5.46159 5.46826 5.48624 5.50967 5.51296 5.54164 5.56630 5.64327 5.65147 5.65600 5.66754 5.67306 5.67643 5.70392 5.71435 5.73155 5.73440 5.74597 5.75692 5.78972 5.80128 49.87108 49.88542 49.88715 49.89778 49.90871 49.92255 49.92926 49.94182 49.94405 49.94825 49.95438 49.96549 49.97642 49.99105 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 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 H H -0.850440 0.384712 0.395950 -0.750134 0.350948 -0.732512 0.393500 0.403520 0.352468 -0.708235 0.308829 -0.774661 0.384233 -0.835997 0.417841 0.420860 -0.759304 0.355208 0.407826 -0.716565 0.399112 0.310244 -0.818728 0.381876 0.439899 -0.767335 0.380830 0.383339 -0.756230 0.357058 0.398556 -0.783230 0.431334 0.340680 -0.732721 0.325215 0.400045 -0.726446 0.331758 0.392083 0.404235 0.460381 -0.00000 -1.8618 -1.1334 7.7017 8.0042 -118.4682 -89.4401 -87.2135 17.1658 -13.5496 -4.0001 -20.0943 8.9338 11.1604 17.1658 -13.5496 -4.0001 -38.0968 8.4547 51.9141 1.7172 -62.0957 111.3165 -11.5790 7.8483 61.5794 -29.5288 -4503.8418 -1350.2775 -1244.2532 306.8569 32.3058 63.9848 -2.2240 -311.9837 13.2419 -912.7435 -814.8465 -425.4473 -94.2320 59.6033 81.9554 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF352water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7427097 RMSD=7.086e-09 Dipole=-0.7131758,-0.8271591,-2.9536243 Quadrupole=7.5998466,-13.7048491,6.1050025,-9.1066806,11.4108921,9.3121519 PG=C01 [X(H28O14)] 0 0.3211038725 -2.4383051979 0.2214787737 0 -2.0919472327 -0.9940728124 2.6245180261 0 0.4208310456 -0.2047706784 -2.3657878585 0 -0.4722882006 -1.7707441661 -2.3655820484 0 -0.3762758883 -2.4154919173 -3.0770158178 0 -2.3650063996 -3.245161951 0.7680573308 0 -2.6191602014 -2.7075223896 1.5475955615 0 -1.4307917403 -1.7445346136 -2.1421600093 0 -1.4019543729 -3.1141797186 0.692502599 0 -2.8681396488 -1.5118990974 2.9298096711 0 -3.6307885225 -0.957115608 2.7244524789 0 0.9243496127 0.6327837795 -2.3123448833 0 0.2727738812 1.3056147476 -2.0226083558 0 2.8010728128 0.63832863 -0.3374955183 0 2.1091031184 0.591380747 -1.0421986244 0 3.2137180135 1.5200004895 -0.457825441 0 -3.0019465645 -1.6291946577 -1.3454665981 0 -3.8085982447 -1.9029418472 -1.7989246128 0 -2.877769604 -2.2575454646 -0.591953144 0 3.4910318575 3.3317449534 -0.6180897164 0 2.5763008902 3.5478371607 -0.3232899337 0 3.5152273069 3.5604898085 -1.5552536088 0 -0.6970255561 -0.3491115276 1.7296360479 0 -0.3254645206 -1.0836266016 1.1902672728 0 0.0534263822 0.2604357106 1.9004561059 0 -2.5160144257 0.7986173455 -0.0028463743 0 -2.7698140212 0.0252024057 -0.5446952718 0 -1.8777761108 0.4276311551 0.6477029926 0 0.944328567 3.6908669323 0.4243508477 0 1.0692522211 2.9696033977 1.0717797688 0 0.2865478097 3.3324737622 -0.206651266 0 -0.8870171284 2.5033388214 -1.3369276273 0 -1.5387956904 1.9104760769 -0.8827992486 0 -1.3952558178 3.0288809553 -1.9669032931 0 2.9871737362 -1.8944117125 0.7446124456 0 3.6061128008 -2.4264695168 0.2298647835 0 3.0430774933 -0.9939736187 0.3616134227 0 1.4452257337 1.3594503172 1.9358675022 0 2.0260201759 1.3035724042 2.7049288124 0 0.1654852071 -2.2252851483 -0.7218748998 0 1.9754154731 1.0294013271 1.1705655594 0 1.2844518499 -2.3213174621 0.3772282357 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3211,-2.4383,.2215;-2.0919,-.9941,2.6245;.4208,-.2048,-2.3658;-.4723,-1.7707,-2.3656;-.3763,-2.4155,-3.077;-2.365,-3.2452,.7681;-2.6192,-2.7075,1.5476;-1.4308,-1.7445,-2.1422;-1.402,-3.1142,.6925;-2.8681,-1.5119,2.9298;-3.6308,-.9571,2.7245;.9244,.6328,-2.3123;.2728,1.3056,-2.0226;2.8011,.6383,-.3375;2.1091,.5914,-1.0422;3.2137,1.52,-.4578;-3.0019,-1.6292,-1.3455;-3.8086,-1.9029,-1.7989;-2.8778,-2.2575,-.592;3.491,3.3317,-.6181;2.5763,3.5478,-.3233;3.5152,3.5605,-1.5553;-.697,-.3491,1.7296;-.3255,-1.0836,1.1903;.0534,.2604,1.9005;-2.516,.7986,-.0028;-2.7698,.0252,-.5447;-1.8778,.4276,.6477;.9443,3.6909,.4244;1.0693,2.9696,1.0718;.2865,3.3325,-.2067;-.887,2.5033,-1.3369;-1.5388,1.9105,-.8828;-1.3953,3.0289,-1.9669;2.9872,-1.8944,.7446;3.6061,-2.4265,.2299;3.0431,-.994,.3616;1.4452,1.3595,1.9359;2.026,1.3036,2.7049;.1655,-2.2253,-.7219;1.9754,1.0294,1.1706;1.2845,-2.3213,.3772; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF352/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 14H2O CONF352 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 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 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 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 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 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 882 A 798 A 798 1120 882 70 70 1279.6435762752 42 42 42 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) -0.0443139895 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.699084 0.000000 3.419440 5.642713 0.000000 2.787112 5.303547 1.802758 0.000000 3.371487 6.121393 2.455303 0.964912 0.000000 2.857438 2.930599 5.179368 3.946642 4.407719 0.000000 3.236698 2.091321 5.551566 4.560655 5.148091 0.980475 0.000000 3.022787 4.870476 2.418551 0.984547 1.560815 3.404997 3.994228 0.000000 1.909869 2.950191 4.597863 3.467128 3.968558 0.974851 1.542123 3.148344 0.000000 4.285389 0.981744 6.369401 5.817927 6.565654 2.816117 1.844457 5.276833 3.118100 0.000000 4.906756 1.542526 6.549213 6.045376 6.809974 3.265707 2.339296 5.398512 3.708025 0.965189 0.000000 4.026879 6.009769 0.978716 2.780356 3.401225 5.945351 6.213956 3.350716 5.336716 6.816364 6.974696 0.000000 4.365226 5.698794 1.555943 3.183824 3.921693 5.954433 6.100402 3.495689 5.450791 6.506164 6.549224 0.980408 0.000000 3.991037 5.948101 3.238879 4.542209 5.189059 6.556838 6.642832 5.181074 5.727796 6.887578 7.299987 2.724362 3.110815 0.000000 3.738023 5.797180 2.288233 3.740930 4.399872 6.165529 6.320306 4.381469 5.391465 6.706235 7.037887 1.737420 2.200781 0.988753 0.000000 4.949430 6.631100 3.796758 5.296714 5.936018 7.438530 7.477709 5.921625 6.641032 7.593252 7.944197 3.076947 3.338212 0.980867 1.556920 0.000000 3.762000 4.122166 3.845185 2.731271 3.242017 2.735695 3.111129 1.765376 2.986381 4.278978 4.172694 4.633271 4.449205 6.311315 5.580838 7.024231 0.000000 4.628508 4.831126 4.592732 3.386671 3.698251 3.236496 3.641608 2.407668 3.669638 4.837179 4.624624 5.393913 5.196390 7.230600 6.466333 7.926412 0.965012 0.000000 3.305622 3.543948 4.270965 3.028048 3.529583 1.757254 2.201596 2.181758 2.135809 3.599846 3.640975 5.076402 4.966771 6.379662 5.760903 7.168965 0.988953 1.564917 0.000000 6.636776 7.771542 4.998752 6.693058 7.350722 8.914611 8.859875 7.232963 8.198104 8.745716 8.960315 4.091791 4.054018 2.794507 3.098256 1.839838 8.203583 9.059852 8.473635 0.000000 6.420015 7.149200 4.785385 6.461591 7.201528 8.470678 8.344013 6.882898 7.825651 8.113293 8.252957 3.896514 3.636135 2.918212 3.078269 2.129911 7.678760 8.523815 7.970040 0.985056 0.000000 7.024581 8.345953 4.940591 6.706636 7.291907 9.289339 9.303030 7.276733 8.589662 9.305498 9.475768 3.982122 3.976982 3.245301 3.325059 2.336419 8.333690 9.140398 8.697580 0.964980 1.549025 0.000000 2.770534 1.778369 4.247698 4.340778 5.241823 3.477629 3.047924 4.180481 3.036144 2.739750 3.156944 4.464368 4.214020 4.181479 4.054868 4.855150 4.050621 4.954494 3.713158 6.049822 5.487748 6.619559 0.000000 1.786549 2.277182 3.738298 3.624604 4.470587 3.001704 2.832977 3.572621 2.351541 3.110405 3.646217 4.095899 4.048325 3.882580 3.703603 4.692643 3.727083 4.662485 3.326959 6.109935 5.671116 6.622433 0.984118 0.000000 3.189642 2.588568 4.307231 4.754067 5.667491 4.406854 4.009489 4.750322 3.868503 3.568794 3.966717 4.317967 4.065827 3.563817 3.604795 4.139497 4.841696 5.768956 4.598287 5.252918 4.702866 5.900538 0.981787 1.566662 0.000000 4.310131 3.208834 3.900685 4.044868 4.935534 4.119375 3.835039 3.495997 4.127302 3.750060 3.429793 4.146973 3.480492 5.330019 4.744988 5.792861 2.816564 3.492147 3.133376 6.548272 5.795910 6.812766 2.761792 3.124879 3.242565 0.000000 4.026123 3.397402 3.680962 3.437976 4.254252 3.547178 3.445020 2.734382 3.641074 3.800596 3.520448 4.140119 3.616770 5.608354 4.936790 6.168032 1.852606 2.523867 2.285788 7.080735 6.406163 7.281568 3.099862 3.196004 3.742297 0.977847 0.000000 3.637352 2.444363 3.842480 3.985993 4.920506 3.706924 3.344943 3.563907 3.573911 3.154459 3.050158 4.081162 3.539249 4.786088 4.333334 5.323418 3.076852 3.891739 3.122004 6.233796 5.524248 6.614553 1.779910 2.233371 2.308005 0.983968 1.542561 0.000000 6.164115 6.000697 4.820261 6.294420 7.161786 7.692745 7.409421 6.463108 7.203167 6.919611 6.915628 4.103873 3.482531 3.653204 3.621365 3.262058 6.856267 7.669678 7.143173 2.775130 1.800766 3.247361 4.551839 4.999479 3.839330 4.530075 5.307636 4.320054 0.000000 5.525234 5.302349 4.723767 6.054973 6.949914 7.107017 6.786792 6.229183 6.577471 6.248135 6.343566 4.115097 3.602565 3.228018 3.347557 3.006622 6.600506 7.468338 6.757964 2.975201 2.133488 3.637753 3.816593 4.288117 3.009684 4.326909 5.101070 3.914900 0.977237 0.000000 5.786742 5.691376 4.146324 5.592821 6.458904 7.158637 6.928353 5.698374 6.724497 6.577035 6.506725 3.482680 2.721405 3.687597 3.396092 3.452025 6.060466 6.834847 6.435035 3.230789 2.302815 3.506436 4.274423 4.672032 3.732515 3.783691 4.515935 3.721872 0.979431 1.542299 0.000000 5.320529 5.420037 3.178502 4.415644 5.242486 6.297672 6.202731 4.357582 5.995020 6.184822 5.999820 2.780551 1.802725 4.251957 3.566397 4.307645 4.642287 5.307013 5.213838 4.513347 3.756729 4.532658 4.192420 4.423616 4.049161 2.709148 3.211498 3.037914 2.804666 3.137876 1.828181 0.000000 4.857011 4.587336 3.242478 4.109436 4.987989 5.476181 5.329157 3.867397 5.267586 5.292995 5.060808 3.121407 2.224142 4.555236 3.882343 4.787427 3.857997 4.531385 4.387465 5.233473 4.464081 5.358907 3.555156 3.838545 3.606150 1.722064 2.276835 2.157817 3.323302 3.426958 2.410629 0.991229 0.000000 6.133925 6.144159 3.730118 4.903796 5.649059 6.912600 6.837834 4.776764 6.694003 6.838557 6.549396 3.352787 2.398973 5.096949 4.367725 5.079043 4.966418 5.493206 5.659915 5.078074 4.329439 4.956300 5.055963 5.293855 4.971865 3.176113 3.596411 3.719609 3.410275 3.912916 2.453389 0.965075 1.564198 0.000000 2.770815 5.490184 4.372138 4.653652 5.117535 5.520046 5.721618 5.279615 4.555765 6.261477 6.971063 4.470677 5.026494 2.760501 3.184787 3.627036 6.348884 7.256182 6.026262 5.424347 5.561232 5.943414 4.114796 3.439412 3.819190 6.172210 6.204042 5.391569 5.955764 5.238712 5.959750 6.219516 6.132702 7.127189 0.000000 3.285041 6.344605 4.671122 4.878491 5.176389 6.050965 6.369414 5.609095 5.076191 7.074043 7.794531 4.797261 5.487553 3.219157 3.600917 4.025111 6.839866 7.705064 6.537939 5.821452 6.087597 6.248087 5.008166 4.264141 4.757301 6.923567 6.874815 6.196250 6.674183 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6.050337 6.580768 3.105617 2.187405 3.240540 4.931733 4.774219 4.198757 6.021982 5.340651 5.770796 5.561557 5.240847 6.426539 1.793455 2.328708 2.203372 4.000407 4.371263 1.571412 3.511998 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4793,1.9546,.3126;-2.4924,-.3067,-2.4338;.4354,.0165,2.3791;-1.2823,.4801,2.6696;-1.5742,.8688,3.5031;-4.0204,.7368,-.1612;-3.9234,.3241,-1.0453;-1.976,-.1674,2.4072;-3.2326,1.3046,-.0759;-3.4402,-.435,-2.6553;-3.5792,-1.3886,-2.601;1.3663,-.204,2.1724;1.3299,-1.0745,1.7228;2.4799,1.451,.3169;2.0356,.8761,.9875;3.3966,1.1058,.2672;-3.1138,-1.203,1.5415;-3.8259,-1.6561,2.0093;-3.5466,-.547,.9412;4.8621,.0135,.0571;4.3222,-.7227,-.3128;5.1473,-.2942,.9262;-.9452,.0608,-1.6377;-1.1222,.7345,-.9426;-.0087,.1916,-1.9016;-1.2514,-2.3116,-.2573;-1.9021,-2.0477,.4233;-1.1271,-1.4936,-.79;3.1658,-1.8287,-1.1388;2.682,-1.1264,-1.616;2.5227,-2.1505,-.4739;1.2451,-2.5939,.7563;.3171,-2.5569,.41;1.3179,-3.4247,1.2419;.7405,3.5302,-.2048;.8771,4.2403,.4341;1.446,2.8765,-.0161;1.7397,.4064,-2.1095;2.0261,.9865,-2.826;-1.3328,1.5314,1.1838;1.9815,.8701,-1.2715;-.7281,2.5732,.1748; 0.4138095 0.2309574 0.2204630 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= 798 RedAO= T EigKep= 8.26D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 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= 849 847 847 849 849 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75381933130 -1070.77976244742 -0.025943116121 -1070.77986666661 -0.000104219188 -1070.77988505850 -0.000018391883 -1070.77989514023 -0.000010081735 -1070.77989521847 -0.000000078244 -1070.77989524844 -0.000000029969 -1070.77989524874 -0.000000000297 -1070.77989525 8 1.066994235006e+03 -5.090596112747e+03 1.673208207239e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.89289 1.91291 1.91607 1.93032 1.95345 1.98073 2.00214 2.04553 2.09738 2.10046 2.10721 2.11991 2.14531 2.15482 2.17229 2.19015 2.20104 2.22460 2.23141 2.25976 2.26872 2.27653 2.28105 2.29303 2.30078 2.31322 2.32536 2.33462 2.35530 2.37927 2.41947 2.43473 2.70744 2.72041 2.73366 2.73848 2.74613 2.75885 2.76817 2.77282 2.78416 2.78927 2.79654 2.79982 2.81170 2.82230 2.83647 2.85365 2.86678 2.88696 2.89600 2.90887 2.91139 2.96474 2.97336 3.00542 3.01982 3.02844 3.04198 3.09089 3.10854 3.12759 3.14225 3.15090 3.15161 3.15544 3.17581 3.18461 3.20370 3.22443 3.22739 3.23363 3.24682 3.25542 3.25964 3.26826 3.28316 3.28743 3.30135 3.31608 3.32269 3.32719 3.33473 3.34136 3.34614 3.34979 3.35661 3.36368 3.36975 3.37983 3.38228 3.38788 3.39490 3.40568 3.42075 3.42542 3.43642 3.43742 3.44143 3.45435 3.46428 3.47207 3.47299 3.48169 3.48883 3.49128 3.49664 3.50675 3.51349 3.51873 3.52198 3.53185 3.53506 3.53712 3.54960 3.55047 3.55646 3.56838 3.57274 3.57942 3.59235 3.60022 3.61354 3.62083 3.62858 3.64069 3.65551 3.67910 3.68959 3.69296 3.78877 3.81030 3.82327 3.82945 3.85187 3.85517 3.89203 3.92962 3.94459 3.95396 3.97345 3.99168 4.00365 4.02501 4.02845 4.03182 4.03464 4.05421 4.06359 4.08048 4.09444 4.12114 4.12168 4.12644 4.13418 4.14864 4.15611 4.16901 4.18553 4.18692 4.19021 4.20340 4.20876 4.22101 4.22431 4.24201 4.24735 4.27476 4.28379 4.28651 4.29437 4.31218 4.33008 4.33846 4.34519 4.37233 4.37815 4.38021 4.39605 4.40879 4.41002 4.43053 4.43626 4.44129 4.45835 4.46726 4.64310 4.64746 4.64991 4.65242 4.65460 4.65662 4.66196 4.72763 4.74794 4.75520 4.75965 4.78510 4.79405 4.80503 4.83555 4.84409 4.84641 4.86481 4.87833 4.88665 4.89411 4.89907 4.91454 4.92673 4.94475 4.95300 4.96086 4.96748 5.01832 5.01966 5.02859 5.04307 5.05526 5.07865 5.08019 5.08674 5.12838 5.15154 5.15648 5.16218 5.16428 5.17649 5.17978 5.19300 5.20440 5.22079 5.22472 5.23534 5.24320 5.24389 5.24977 5.25964 5.26441 5.27635 5.28034 5.28417 5.29361 5.29592 5.30632 5.31754 5.32088 5.32731 5.33672 5.34091 5.34438 5.35056 5.35979 5.36209 5.36456 5.37082 5.38082 5.38759 5.39325 5.39457 5.40087 5.40402 5.42268 5.42535 5.43018 5.43715 5.44002 5.44780 5.45166 5.45895 5.46046 5.46843 5.47857 5.48359 5.48834 5.49274 5.49878 5.51373 5.52469 5.54111 5.56781 5.56881 5.57024 5.57944 5.58180 5.58545 5.58818 5.59094 5.59341 5.59559 5.59964 5.60153 5.60748 5.61138 5.62070 5.62917 5.63251 5.63634 5.66376 5.66910 5.68448 5.68852 5.71194 5.71546 5.72144 5.72493 5.73511 5.73935 5.75934 5.76109 5.76661 5.79957 5.80225 5.84407 5.85187 5.88091 5.89211 5.90335 5.90778 5.93131 5.93668 5.95407 5.97140 5.98460 6.00890 6.03461 6.93593 6.94755 6.95461 6.95740 6.96425 6.98008 6.98316 6.98861 6.99850 6.99963 7.00334 7.00719 7.01862 7.02568 7.03323 7.03591 7.04258 7.05419 7.06406 7.08358 7.08469 7.09474 7.10969 7.13139 7.13553 7.15724 7.17120 7.19967 14.35640 14.36027 14.37454 14.37599 14.37895 14.38053 14.38488 14.38949 14.39104 14.39239 14.39488 14.39650 14.39959 14.40495 14.40907 14.41130 14.41649 14.41683 14.42246 14.42456 14.42767 14.43525 14.44354 14.44791 14.45357 14.45829 14.46161 14.46585 14.47122 14.47476 14.47616 14.48111 14.48801 14.49696 14.50370 14.50719 14.52136 14.52656 14.53249 14.55688 14.57246 14.59515 14.66971 14.67215 14.67238 14.67979 14.68482 14.68586 14.68861 14.69046 14.69537 14.69810 14.70303 14.71817 14.72259 14.73230 15.05264 15.05600 15.06177 15.06665 15.06770 15.06951 15.07399 15.08128 15.08472 15.08539 15.08980 15.09605 15.11276 15.11761 50.00855 50.01534 50.02268 50.02669 50.02873 50.04257 50.04602 50.05832 50.06532 50.07488 50.09626 50.09850 50.12560 50.14878 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 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 H H -0.889216 0.431987 0.431228 -0.762393 0.303175 -0.786531 0.429578 0.455719 0.351394 -0.753291 0.285807 -0.883445 0.442868 -0.876582 0.476084 0.418960 -0.771052 0.317499 0.472516 -0.775657 0.486882 0.284994 -0.852716 0.448668 0.454567 -0.882802 0.401500 0.445861 -0.849749 0.401819 0.434488 -0.806787 0.509722 0.301835 -0.769218 0.295728 0.457904 -0.764252 0.292224 0.434721 0.480293 0.475670 -0.00000 -1.8515 -1.0539 7.4084 7.7086 -116.1360 -88.6124 -86.3252 16.6406 -13.3253 -4.0776 -19.1115 8.4121 10.6993 16.6406 -13.3253 -4.0776 -38.2049 7.7862 49.9452 1.6557 -59.7685 106.7745 -11.6188 8.2141 59.7535 -28.3021 -4426.1073 -1339.7980 -1234.0767 301.2780 31.2522 60.2469 -4.5831 -302.6234 12.6047 -905.1441 -803.1488 -423.9241 -92.6199 56.7201 79.2320 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF352 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7798952 RMSD=8.082e-09 Dipole=-0.6930922,-0.8220302,-2.8358042 Quadrupole=7.4006905,-13.2508361,5.8501456,-8.5601162,11.2192331,9.0060103 PG=C01 [X(H28O14)] 0 0.3211038725 -2.4383051979 0.2214787737 0 -2.0919472327 -0.9940728124 2.6245180261 0 0.4208310456 -0.2047706784 -2.3657878585 0 -0.4722882006 -1.7707441661 -2.3655820484 0 -0.3762758883 -2.4154919173 -3.0770158178 0 -2.3650063996 -3.245161951 0.7680573308 0 -2.6191602014 -2.7075223896 1.5475955615 0 -1.4307917403 -1.7445346136 -2.1421600093 0 -1.4019543729 -3.1141797186 0.692502599 0 -2.8681396488 -1.5118990974 2.9298096711 0 -3.6307885225 -0.957115608 2.7244524789 0 0.9243496127 0.6327837795 -2.3123448833 0 0.2727738812 1.3056147476 -2.0226083558 0 2.8010728128 0.63832863 -0.3374955183 0 2.1091031184 0.591380747 -1.0421986244 0 3.2137180135 1.5200004895 -0.457825441 0 -3.0019465645 -1.6291946577 -1.3454665981 0 -3.8085982447 -1.9029418472 -1.7989246128 0 -2.877769604 -2.2575454646 -0.591953144 0 3.4910318575 3.3317449534 -0.6180897164 0 2.5763008902 3.5478371607 -0.3232899337 0 3.5152273069 3.5604898085 -1.5552536088 0 -0.6970255561 -0.3491115276 1.7296360479 0 -0.3254645206 -1.0836266016 1.1902672728 0 0.0534263822 0.2604357106 1.9004561059 0 -2.5160144257 0.7986173455 -0.0028463743 0 -2.7698140212 0.0252024057 -0.5446952718 0 -1.8777761108 0.4276311551 0.6477029926 0 0.944328567 3.6908669323 0.4243508477 0 1.0692522211 2.9696033977 1.0717797688 0 0.2865478097 3.3324737622 -0.206651266 0 -0.8870171284 2.5033388214 -1.3369276273 0 -1.5387956904 1.9104760769 -0.8827992486 0 -1.3952558178 3.0288809553 -1.9669032931 0 2.9871737362 -1.8944117125 0.7446124456 0 3.6061128008 -2.4264695168 0.2298647835 0 3.0430774933 -0.9939736187 0.3616134227 0 1.4452257337 1.3594503172 1.9358675022 0 2.0260201759 1.3035724042 2.7049288124 0 0.1654852071 -2.2252851483 -0.7218748998 0 1.9754154731 1.0294013271 1.1705655594 0 1.2844518499 -2.3213174621 0.3772282357