Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF142 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6117,-3.798,1.348;-1.7584,2.39,.4151;-.1193,2.5319,-2.4262;.1305,-.0012,1.6562;-.6624,-.4515,1.2798;-.509,2.6239,1.7096;-.2727,1.6706,1.7995;.7472,.0891,.8884;-.7934,2.9131,2.5821;-2.2967,2.1207,-.3541;-1.6797,1.5798,-.8863;.0146,3.4953,-2.4431;-.8418,3.8459,-2.1782;2.7976,-2.3444,-.0798;2.0899,-2.8511,-.521;2.5416,-2.3727,.8564;-4.0507,.3432,.6428;-4.6055,.0799,-.0978;-3.4565,1.0401,.2717;3.4198,2.2433,.0015;3.8766,2.4065,-.8296;2.6822,2.9021,.0129;-1.9807,-1.403,.641;-2.7924,-.8466,.6879;-1.8009,-1.5159,-.3129;1.785,.1633,-.457;2.2326,-.7107,-.3941;2.4582,.867,-.2964;-.4164,.7584,-1.9369;.3885,.5468,-1.4177;-.7906,-.109,-2.1704;.5196,-3.6475,-1.0964;.1026,-3.7908,-.2097;.5814,-4.5198,-1.4991;1.4387,-2.2869,2.4784;.9909,-1.4291,2.3142;1.6879,-2.2806,3.4076;-1.3206,-1.892,-2.0467;-2.0334,-2.368,-2.4836;-.6444,-2.5679,-1.8173;1.3209,3.9222,.017;.7059,3.5124,.6528;.1107,-3.3748,1.8517;.9007,3.7826,-.8544;-1.2494,-3.0755,1.2177; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372135/Gau-200127.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372135/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF142/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 15-agua/ CONF142 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 4 4 5 6 6 6 8 10 10 11 12 12 14 14 14 15 17 17 17 20 20 20 22 23 23 23 25 26 26 26 29 29 31 32 32 32 35 35 35 38 38 41 41 33 43 45 6 10 12 29 5 7 8 36 23 7 9 42 26 11 19 29 13 44 15 16 27 32 18 19 24 21 22 28 41 24 25 45 38 27 28 30 30 31 38 33 34 40 36 37 43 39 40 42 44 1.7137 0.9771 0.9725 1.8143 0.9766 0.9728 1.8636 0.9865 1.7257 0.9889 1.7922 1.7468 0.9863 0.9622 1.8391 1.7008 0.9781 1.7043 1.837 0.9626 1.8416 0.9758 0.971 1.757 1.8523 0.9621 0.9881 1.7323 0.9623 0.9891 1.7052 1.7011 0.9852 0.9772 1.9144 1.8379 0.9839 0.9871 1.7379 0.9809 0.973 1.8642 0.9903 0.9628 1.7436 0.9815 0.9621 1.8276 0.9621 0.9832 0.9749 0.9774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 33 33 43 5 5 5 7 7 8 2 2 2 7 7 9 2 2 11 3 3 13 15 15 16 18 18 19 21 21 22 5 5 5 24 24 25 8 8 8 27 27 28 3 3 3 11 11 30 29 15 15 15 33 33 34 36 36 37 25 25 25 31 31 39 22 22 42 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 31 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 45 43 45 45 7 8 36 8 36 36 7 9 42 9 42 42 11 19 19 13 44 44 16 27 27 19 24 24 22 28 28 24 25 45 25 45 45 27 28 30 28 30 30 11 30 31 30 31 31 38 33 34 40 34 40 40 37 43 43 31 39 40 39 40 40 42 44 44 23 99.1224 98.5376 103.4242 106.6224 104.2828 99.3418 96.9949 148.5933 93.3463 96.0543 118.8302 96.1556 106.1817 111.1699 124.824 103.489 105.1147 106.1671 103.5008 101.8739 97.6963 103.2725 99.7159 96.5918 104.5157 104.5389 93.2899 104.5396 104.6951 96.8351 107.2582 106.3211 94.4396 105.2757 142.5422 97.0518 100.8502 108.578 87.514 108.218 126.6513 118.7251 80.4585 102.3211 147.8426 110.9768 105.7452 104.4975 161.0753 98.1049 117.7125 115.3543 105.6865 100.2923 115.5302 105.9057 97.5543 121.5578 86.6302 109.6424 95.7529 130.8256 118.5189 105.9796 104.7356 104.8441 104.4926 160.0484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 6 12 4 4 4 10 14 10 20 17 23 14 20 26 1 4 32 6 1 12 6 12 4 4 4 10 14 10 20 17 23 14 20 26 1 4 32 6 1 12 2 3 5 7 8 11 15 19 22 24 25 27 28 30 33 36 40 42 43 44 2 3 5 7 8 11 15 19 22 24 25 27 28 30 33 36 40 42 43 44 10 29 23 6 26 29 32 17 41 23 38 26 26 29 32 35 38 41 35 41 10 29 23 6 26 29 32 17 41 23 38 26 26 29 32 35 38 41 35 41 1 2 2 3 1 4 2 1 1 3 1 23 2 1 2 15 4 3 2 1 1 2 2 3 1 4 2 1 1 3 1 23 2 1 2 15 4 3 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.9089 185.7796 170.0669 177.0931 182.2463 170.6329 173.8755 175.2553 170.264 173.1098 170.5426 171.399 178.805 172.2435 168.409 169.7333 174.1901 168.7389 178.2822 188.4111 185.9785 179.0298 178.78 179.4148 186.7941 187.3577 179.9635 181.4464 178.1738 181.3665 175.6316 178.7147 178.746 177.6509 184.5353 184.2568 181.439 187.7778 182.9993 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 43 43 43 45 45 45 33 33 45 45 33 43 5 5 5 8 8 8 36 36 36 7 7 7 8 8 8 36 36 36 5 5 5 7 7 7 36 36 36 5 5 7 7 8 8 7 7 9 9 42 42 2 2 7 7 9 9 2 2 11 11 2 2 2 19 19 19 13 13 13 44 44 44 3 3 13 13 15 15 15 16 16 16 16 16 16 27 27 27 18 18 18 19 19 19 21 21 21 22 22 22 21 21 28 28 5 5 5 24 24 24 45 45 45 5 24 25 8 8 8 27 27 27 28 28 28 3 11 30 29 29 29 15 15 15 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 35 35 35 35 45 45 6 6 6 6 6 6 6 6 6 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 10 10 10 10 10 10 41 41 41 41 41 41 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 41 41 41 41 26 26 26 26 26 26 32 32 32 32 32 32 23 23 23 23 23 23 26 26 26 26 26 26 41 41 41 41 38 38 38 38 38 38 38 38 38 45 45 45 29 29 29 29 29 29 29 29 29 31 31 31 38 38 38 38 38 38 38 38 38 38 38 38 15 34 40 15 34 40 36 37 36 37 23 23 2 9 42 2 9 42 2 9 42 24 25 45 24 25 45 24 25 45 27 28 30 27 28 30 27 28 30 37 43 37 43 37 43 11 19 11 19 11 19 22 44 22 44 22 44 18 24 18 24 3 30 31 3 30 31 11 30 31 11 30 31 22 42 22 42 8 28 30 8 28 30 33 34 40 33 34 40 5 25 45 5 25 45 8 27 30 8 27 30 42 44 42 44 31 39 40 31 39 40 31 39 40 1 1 1 3 11 31 3 11 31 3 11 31 38 38 38 25 39 40 25 31 39 25 31 39 25 31 39 1.1453 123.6479 -115.39 105.6734 -131.824 -10.8618 91.7379 -155.3007 -7.3624 105.599 -40.1715 61.4037 -22.6377 99.4456 -119.5287 83.4053 -154.5114 -13.4857 -171.4354 -49.3522 91.6736 -14.2369 98.8673 -163.085 -117.2764 -4.1722 93.8755 147.8474 -99.0484 -1.0007 -86.7508 159.6405 40.0265 163.8963 50.2876 -69.3263 13.3988 -100.2099 140.1761 -125.9035 0.5173 22.9281 149.3489 129.6339 -103.9453 -49.8672 58.8169 -161.0292 -52.3451 61.6583 170.3424 -117.9437 -9.3701 -19.8019 88.7717 110.5086 -140.9179 178.7285 -76.3199 -72.9354 32.0162 -83.9801 14.8182 128.7522 164.5497 -96.652 17.2821 -21.3904 -130.7347 77.58 77.133 -32.2113 176.1034 55.0798 -54.4451 160.3728 50.8479 83.0889 -164.763 -6.9827 -20.896 91.2521 -110.9676 -1.3037 -112.9396 102.1823 -98.7322 149.6319 4.7538 149.0983 38.821 -88.5693 44.1194 -66.1579 166.4519 -168.1507 82.2209 -73.694 -61.9119 -171.5403 32.5449 158.4752 49.507 52.085 -56.8831 -43.2343 -176.3927 75.2205 72.008 -61.1505 -169.5372 -138.5875 88.2541 -20.1327 -51.4553 -177.6563 55.6195 111.6035 27.2105 -85.8261 -147.1588 128.4482 15.4116 2.0393 -82.3537 164.6097 -175.6241 -78.4508 38.748 38.7138 151.9253 -56.006 -80.484 5.1441 169.02 21.62 107.248 -88.876 133.87 -140.502 23.374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 510 A 780 525 1454.3864165506 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 9.12D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00151 0.00231 0.00281 0.00305 0.00343 0.00353 0.00406 0.00425 0.00470 0.00487 0.00522 0.00587 0.00644 0.00667 0.00780 0.00851 0.00972 0.01054 0.01127 0.01178 0.01373 0.01432 0.01511 0.01662 0.01853 0.02029 0.02299 0.02479 0.02544 0.02648 0.02846 0.02857 0.03072 0.03205 0.03357 0.03419 0.03463 0.03536 0.03695 0.03831 0.03893 0.04090 0.04196 0.04265 0.04383 0.04487 0.04520 0.04667 0.04733 0.04858 0.05011 0.05067 0.05152 0.05177 0.05246 0.05396 0.05459 0.05504 0.05562 0.05686 0.05758 0.05810 0.05846 0.05896 0.06046 0.06110 0.06123 0.06294 0.06377 0.06411 0.06458 0.06541 0.06588 0.06742 0.06773 0.06806 0.06921 0.07076 0.07118 0.07188 0.07236 0.07346 0.07382 0.07534 0.07555 0.07681 0.07834 0.08221 0.08411 0.08674 0.09350 0.09418 0.09898 0.10148 0.10487 0.11052 0.12041 0.13671 0.38208 0.40013 0.41432 0.42201 0.43510 0.44441 0.44977 0.46758 0.47297 0.47707 0.48392 0.48586 0.48798 0.49033 0.49657 0.49799 0.50275 0.50550 0.50862 0.51596 0.51795 0.52762 0.54472 0.54910 0.54962 0.55007 0.55014 0.55026 0.55093 0.57932 -3.70720701e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.31732 1.84863 1.84721 3.46897 1.84825 1.85056 3.41745 1.86169 3.33058 1.86494 3.39450 3.39066 1.86463 1.82313 3.46274 3.30481 1.85470 3.29558 3.44825 1.82424 3.46162 1.84894 1.84658 3.39570 3.51569 1.82346 1.86798 3.37618 1.82354 1.86796 3.36900 3.30089 1.85730 1.85061 3.49370 3.47304 1.85805 1.85725 3.33389 1.85622 1.84797 3.43113 1.86993 1.82435 3.36285 1.86109 1.82331 3.49771 1.82328 1.86051 1.84826 1.85338 1.75704 1.72101 1.81343 1.89143 1.82587 1.75800 1.67524 2.53579 1.65024 1.67924 2.15515 1.52841 1.86088 1.97631 2.19394 1.80789 1.80694 1.88187 1.82552 1.73624 1.84506 1.81059 1.76364 1.68991 1.83886 1.95056 1.62616 1.83706 1.93147 1.67330 1.83677 1.89375 1.56544 1.84533 2.51196 1.74547 1.74391 1.94966 1.46474 1.89605 2.19424 2.09522 1.39239 1.81776 2.51028 1.96087 1.88883 1.82955 2.90607 1.66314 2.03702 2.04084 1.84993 1.74414 2.03760 1.85853 1.67357 2.18057 1.47589 2.06040 1.70452 2.22157 2.04824 1.85891 1.83964 1.85339 1.84126 2.85530 2.95517 2.99297 3.20936 2.94677 3.07897 3.15687 3.00148 3.03024 3.03453 2.97714 2.98626 2.91649 2.92243 3.13394 2.97781 2.89151 2.91415 3.11743 2.93799 3.13930 3.27648 3.32704 3.13722 3.14346 3.16044 3.20868 3.27445 3.08510 3.12389 3.07018 3.21702 3.08499 3.11635 3.11452 3.08177 3.23059 3.20035 3.18468 3.26643 3.09136 -0.01325 2.08081 -2.06229 1.82184 -2.36729 -0.22720 1.65380 -2.64786 -0.08246 1.89907 -0.52778 1.27549 -0.40102 1.83011 -1.93494 1.45249 -2.59956 -0.08143 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-0.00025 0.00033 0.00026 -0.00010 -0.00022 0.00007 -0.00038 0.00027 0.00007 0.00037 -0.00004 0.00028 -0.00013 -0.00076 0.00032 -0.00009 -0.00071 -0.00011 -0.00077 -0.00055 -0.00121 0.00302 0.00343 0.00040 0.00080 0.00025 0.00039 0.00079 0.00024 0.00009 0.00049 -0.00006 0.00008 0.00034 -0.00007 -0.00004 0.00022 -0.00019 -0.00003 0.00024 -0.00017 -0.00066 -0.00062 -0.00042 -0.00049 -0.00044 -0.00024 -0.00019 -0.00014 0.00006 0.00056 0.00002 0.00090 0.00036 0.00047 -0.00006 -0.00027 -0.00005 -0.00077 -0.00055 0.00021 0.00043 -0.00042 -0.00062 -0.00008 -0.00028 -0.00043 -0.00063 0.00041 -0.00042 0.00032 -0.00051 -0.00047 -0.00046 -0.00031 0.00021 0.00022 0.00038 0.00064 0.00038 0.00087 -0.00041 -0.00066 -0.00018 -0.00010 0.00051 -0.00045 0.00016 0.00009 0.00003 0.00048 0.00007 0.00000 0.00045 -0.00011 0.00015 -0.00030 -0.00014 0.00012 -0.00033 -0.00078 -0.00064 -0.00163 -0.00042 -0.00028 -0.00126 -0.00014 -0.00004 -0.00063 -0.00003 0.00007 -0.00053 -0.00009 0.00016 0.00014 0.00039 0.00058 0.00095 0.00002 0.00032 0.00070 -0.00024 0.00086 0.00124 0.00031 -0.00264 -0.00232 -0.00279 0.00051 0.00018 0.00015 0.00012 -0.00020 -0.00024 0.00087 0.00055 0.00052 0.00100 0.00133 0.00160 -0.00132 -0.00047 -0.00249 0.00015 0.00084 -0.00071 -0.00014 0.00055 -0.00100 -0.00053 0.00016 -0.00139 3.31779 1.84868 1.84725 3.46853 1.84827 1.85064 3.41636 1.86168 3.33002 1.86489 3.39417 3.39062 1.86467 1.82313 3.46271 3.30522 1.85474 3.29542 3.44760 1.82424 3.46180 1.84892 1.84655 3.39601 3.51605 1.82348 1.86803 3.37613 1.82354 1.86795 3.36855 3.30095 1.85730 1.85063 3.49315 3.47235 1.85802 1.85728 3.33395 1.85623 1.84796 3.43128 1.86988 1.82435 3.36274 1.86113 1.82331 3.49733 1.82327 1.86050 1.84828 1.85338 1.75732 1.72147 1.81334 1.89122 1.82594 1.75847 1.67521 2.53557 1.65018 1.67949 2.15541 1.52854 1.86094 1.97680 2.19308 1.80789 1.80617 1.88224 1.82550 1.73610 1.84409 1.81061 1.76335 1.69003 1.83873 1.94981 1.62597 1.83702 1.93113 1.67379 1.83671 1.89366 1.56518 1.84551 2.51229 1.74525 1.74385 1.94956 1.46439 1.89610 2.19451 2.09515 1.39267 1.81770 2.51005 1.96110 1.88880 1.82959 2.90607 1.66291 2.03672 2.04189 1.84990 1.74399 2.03714 1.85844 1.67313 2.18028 1.47639 2.06091 1.70531 2.22089 2.04772 1.85903 1.83913 1.85338 1.84125 2.85527 2.95526 2.99299 3.21004 2.94641 3.07909 3.15707 3.00100 3.03072 3.03434 2.97686 2.98666 2.91655 2.92235 3.13382 2.97784 2.89169 2.91328 3.11752 2.93761 3.13920 3.27727 3.32673 3.13743 3.14321 3.16072 3.20836 3.27454 3.08545 3.12399 3.06993 3.21735 3.08525 3.11625 3.11430 3.08184 3.23021 3.20061 3.18475 3.26680 3.09132 -0.01297 2.08067 -2.06305 1.82216 -2.36738 -0.22791 1.65369 -2.64863 -0.08301 1.89786 -0.52476 1.27892 -0.40062 1.83091 -1.93469 1.45288 -2.59877 -0.08119 -3.02796 -0.79643 1.72115 -0.27218 1.70811 -2.83022 -2.05960 -0.07931 1.66555 2.53178 -1.77113 -0.02627 -1.50775 2.77806 0.67988 2.83272 0.83533 -1.26284 0.26777 -1.72961 2.45540 -2.26461 -0.00303 0.36229 2.62387 2.18714 -1.83447 -0.88468 1.03354 -2.85766 -0.93943 1.09065 3.00888 -2.17965 -0.23609 -0.50909 1.43447 1.81932 -2.52030 2.87499 -1.43934 -1.51952 0.44933 -1.55375 0.20519 2.22804 2.81465 -1.70959 0.31326 -0.65385 -2.58909 1.19194 1.20891 -0.72633 3.05470 1.19410 -0.74809 3.08651 1.14432 1.45691 -2.81491 -0.01131 -0.36670 1.64466 -1.83492 -0.05134 -1.96665 1.72965 -1.76333 2.60455 0.01766 2.73572 0.77911 -1.68419 0.87516 -1.08145 2.73843 -2.97557 1.37471 -1.39203 -1.10422 -3.03712 0.47933 2.91672 0.98432 0.94968 -0.98273 -0.72636 -3.01125 1.31756 1.26422 -1.02067 -2.97505 -2.31292 1.68538 -0.26900 -1.10591 -3.13092 0.79188 2.04387 0.57038 -1.47124 -2.53812 2.27157 0.22996 0.10165 -1.37185 2.86972 -3.09557 -1.39032 0.70580 0.69040 2.81039 -0.98328 -1.37665 0.08824 2.80008 0.34694 1.81183 -1.75951 2.31898 -2.49932 0.21253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.001690 0.000465 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.764413e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 4 4 5 6 6 6 8 10 10 11 12 12 14 14 14 15 17 17 17 20 20 20 22 23 23 23 25 26 26 26 29 29 31 32 32 32 35 35 35 38 38 41 41 33 43 45 6 10 12 29 5 7 8 36 23 7 9 42 26 11 19 29 13 44 15 16 27 32 18 19 24 21 22 28 41 24 25 45 38 27 28 30 30 31 38 33 34 40 36 37 43 39 40 42 44 1.7555 0.9783 0.9775 1.8357 0.978 0.9793 1.8084 0.9852 1.7625 0.9869 1.7963 1.7943 0.9867 0.9648 1.8324 1.7488 0.9815 1.7439 1.8247 0.9653 1.8318 0.9784 0.9772 1.7969 1.8604 0.9649 0.9885 1.7866 0.965 0.9885 1.7828 1.7468 0.9828 0.9793 1.8488 1.8379 0.9832 0.9828 1.7642 0.9823 0.9779 1.8157 0.9895 0.9654 1.7795 0.9848 0.9649 1.8509 0.9648 0.9845 0.9781 0.9808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 33 33 43 5 5 5 7 7 8 2 2 2 7 7 9 2 2 11 3 3 13 15 15 16 18 18 19 21 21 22 5 5 5 24 24 25 8 8 8 27 27 28 3 3 3 11 11 30 29 15 15 15 33 33 34 36 36 37 25 25 25 31 31 39 22 22 42 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 31 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 45 43 45 45 7 8 36 8 36 36 7 9 42 9 42 42 11 19 19 13 44 44 16 27 27 19 24 24 22 28 28 24 25 45 25 45 45 27 28 30 28 30 30 11 30 31 30 31 31 38 33 34 40 34 40 40 37 43 43 31 39 40 39 40 40 42 44 44 23 100.6709 98.6068 103.9019 108.371 104.6148 100.7257 95.9842 145.2901 94.5517 96.2134 123.4812 87.5713 106.6206 113.234 125.7036 103.5843 103.5302 107.8231 104.5944 99.4794 105.7142 103.739 101.049 96.8245 105.3588 111.759 93.1721 105.2558 110.6648 95.8731 105.2394 108.5041 89.6933 105.7296 143.925 100.0082 99.9187 111.7072 83.9235 108.6357 125.7205 120.0472 79.7781 104.1499 143.8287 112.3493 108.2221 104.8257 166.5058 95.291 116.7125 116.9312 105.9933 99.9318 116.7458 106.4858 95.8883 124.9372 84.5624 118.0525 97.6618 127.2865 117.3555 106.5078 105.4035 106.1913 105.4963 163.5965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 6 12 4 4 4 10 14 10 20 17 23 14 20 26 1 4 32 6 1 12 6 12 4 4 4 10 14 10 20 17 23 14 20 26 1 4 32 6 1 2 3 5 7 8 11 15 19 22 24 25 27 28 30 33 36 40 42 43 44 2 3 5 7 8 11 15 19 22 24 25 27 28 30 33 36 40 42 43 10 29 23 6 26 29 32 17 41 23 38 26 26 29 32 35 38 41 35 41 10 29 23 6 26 29 32 17 41 23 38 26 26 29 32 35 38 41 35 1 2 2 3 1 4 2 1 1 3 1 23 2 1 2 15 4 3 2 1 1 2 2 3 1 4 2 1 1 3 1 23 2 1 2 15 4 3 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.3187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.4843 183.8827 168.8373 176.4117 180.8751 171.9719 173.6197 173.8658 170.5778 171.0999 167.1027 167.443 179.5613 170.616 165.6712 166.9686 178.6158 168.3342 179.8686 187.7287 190.6256 179.7497 180.107 181.08 183.8437 187.612 176.7635 178.9859 175.9084 184.3215 176.7568 178.5538 178.4486 176.5723 185.0992 183.3663 182.4685 187.1526 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 43 43 43 45 45 45 33 33 45 45 33 43 5 5 5 8 8 8 36 36 36 7 7 7 8 8 8 36 36 36 5 5 5 7 7 7 36 36 36 5 5 7 7 8 8 7 7 9 9 42 42 2 2 7 7 9 9 2 2 11 11 2 2 2 19 19 19 13 13 13 44 44 44 3 3 13 13 15 15 15 16 16 16 16 16 16 27 27 27 18 18 18 19 19 19 21 21 21 22 22 22 21 21 28 28 5 5 5 24 24 24 45 45 45 5 24 25 8 8 8 27 27 27 28 28 28 3 11 30 29 29 29 15 15 15 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 35 35 35 35 45 45 6 6 6 6 6 6 6 6 6 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 10 10 10 10 10 10 41 41 41 41 41 41 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 41 41 41 41 26 26 26 26 26 26 32 32 32 32 32 32 23 23 23 23 23 23 26 26 26 26 26 26 41 41 41 41 38 38 38 38 38 38 38 38 38 45 45 45 29 29 29 29 29 29 29 29 29 31 31 31 38 38 38 38 38 38 38 38 38 38 38 15 34 40 15 34 40 36 37 36 37 23 23 2 9 42 2 9 42 2 9 42 24 25 45 24 25 45 24 25 45 27 28 30 27 28 30 27 28 30 37 43 37 43 37 43 11 19 11 19 11 19 22 44 22 44 22 44 18 24 18 24 3 30 31 3 30 31 11 30 31 11 30 31 22 42 22 42 8 28 30 8 28 30 33 34 40 33 34 40 5 25 45 5 25 45 8 27 30 8 27 30 42 44 42 44 31 39 40 31 39 40 31 39 40 1 1 1 3 11 31 3 11 31 3 11 31 38 38 38 25 39 40 25 31 39 25 31 39 25 31 -0.7593 119.2216 -118.1605 104.3836 -135.6356 -13.0177 94.7559 -151.711 -4.7246 108.8086 -30.2397 73.0804 -22.9766 104.8577 -110.864 83.2218 -148.944 -4.6656 -173.4948 -45.6605 98.6178 -15.5993 97.8477 -162.1558 -118.0039 -4.5569 95.4396 145.0616 -101.4915 -1.4949 -86.3494 159.2064 38.9784 162.3306 47.8865 -72.3415 15.3529 -99.0913 140.6807 -129.785 -0.1751 20.7061 150.3161 125.2866 -105.1034 -50.6732 59.2203 -163.6876 -53.7941 62.478 172.3715 -124.861 -13.4914 -29.1643 82.2054 104.264 -144.3663 164.7015 -82.4441 -87.0805 25.7739 -88.9964 11.783 127.6748 161.2556 -97.965 17.9268 -37.4997 -148.366 68.2431 69.2887 -41.5776 175.0316 68.423 -42.8917 176.8698 65.5551 83.4695 -161.2839 -0.6753 -21.0145 94.2321 -105.1593 -2.935 -112.6889 99.1188 -101.0233 149.2229 1.0305 156.7904 44.6767 -96.4036 50.1671 -61.9467 156.973 -170.48 78.7675 -79.7209 -63.2655 -174.018 27.4936 167.1212 56.3882 54.4045 -56.3285 -41.6506 -172.5864 75.4895 72.4157 -58.5201 -170.4442 -132.5702 96.494 -15.4301 -63.2127 -179.2558 45.5311 117.0763 32.6695 -84.3043 -145.4301 130.1631 13.1893 5.774 -78.6328 164.3934 -177.4204 -79.7353 40.3477 39.6325 161.0508 -56.1955 -78.8847 5.0074 160.4739 19.8862 103.7783 -100.7553 132.8982 -143.2096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0497970217 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9278,.4925,-.7625;-2.2984,1.7325,-.9081;-2.7436,.3361,2.0765;.3026,-.2187,-1.6353;.7116,.5753,-1.2196;-2.3022,.4159,-2.1873;-1.3449,.1893,-2.1102;.0507,-.7958,-.8753;-2.4718,.5827,-3.1223;-2.1386,2.3056,-.1318;-1.698,1.7074,.5095;-3.7011,.1309,2.0739;-4.1339,.9903,1.9969;2.3079,-2.7859,.5352;2.7224,-2.0643,1.0496;2.4788,-2.5365,-.394;-.2103,3.9932,-1.0665;-.1413,4.7522,-.4748;-.9483,3.4446,-.7038;-2.4411,-3.3964,-.1899;-2.7897,-3.8974,.5575;-3.0251,-2.6025,-.2659;1.5643,1.9657,-.4719;1.0233,2.7538,-.7004;1.5076,1.8779,.5018;-.2849,-1.8317,.4931;.5813,-2.2897,.5753;-.9746,-2.4996,.2829;-.984,.5303,1.7072;-.7311,-.3215,1.2884;-.1441,.9045,2.0401;3.4327,-.4902,1.7418;3.7172,-.126,.8668;4.2367,-.5724,2.2698;2.6272,-1.6497,-2.0357;1.7682,-1.1684,-2.0556;2.7626,-2.005,-2.9225;1.5692,1.452,2.2885;1.8845,2.1242,2.9047;2.275,.7675,2.2361;-3.9011,-1.1019,-.4453;-3.3695,-.5633,-1.0649;3.6029,-.2661,-1.2877;-3.839,-.6439,.4197;3.1822,1.1245,-.7766; 0.3286246 0.2326926 0.1933793 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= 517 517 517 517 517 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.02D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 517 517 517 517 517 MxSgAt= 45 MxSgA2= 45. 1 2.55803045e+00 1.52044726e+00 5.66613848e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.000583426 -0.002670264 0.000059974 0.001604263 0.001001070 0.001898200 -0.000754902 -0.004291916 0.000484920 0.000427500 -0.000209545 0.001380185 -0.000603176 -0.000926127 0.000347190 0.000434823 0.002264691 -0.001786444 0.000414402 -0.002363295 0.000059992 0.000217418 0.000493503 -0.000594861 -0.000695917 0.001317278 0.002494635 -0.002567832 0.001163320 -0.000685676 0.002227547 -0.000476170 -0.002382861 0.003068309 0.001840171 -0.000698458 -0.003005345 0.001953008 0.000390539 0.002572925 0.000336104 -0.001218157 -0.002251920 -0.001735132 -0.001630217 -0.001224285 -0.000107415 0.004016473 -0.001377740 -0.000207899 0.002755718 -0.003007742 -0.001052790 -0.001900966 0.001400257 0.001654348 -0.000795977 0.001353995 -0.000393158 0.001813510 0.002600761 0.000482739 -0.002216174 -0.001005905 0.001108294 0.000170526 0.000228803 -0.002084197 0.002139618 0.000455684 -0.000099199 0.000258150 0.000235290 -0.000367564 -0.002420622 -0.000328774 0.000207610 -0.000716366 0.000629273 -0.000019082 -0.000094160 0.000076204 -0.000665670 -0.000037734 -0.001349754 0.003048814 -0.001312563 0.001818756 -0.000941681 0.001142986 -0.000982606 -0.002549894 0.000095966 0.001432189 0.001443905 -0.000218775 -0.000366830 -0.000284457 0.000585624 0.000543536 -0.002248935 -0.001572607 0.001604782 -0.002389566 -0.002506804 -0.001518470 0.002648167 -0.000502394 0.000998885 -0.000352693 0.002810499 0.000030662 0.003541776 0.000262251 -0.002129310 -0.001108730 -0.001720499 0.001408373 -0.001659549 0.000387978 0.001875845 0.002057587 0.000514418 -0.002530251 -0.001302282 0.002426749 0.002257969 0.000961540 0.001584917 -0.001216669 -0.000040262 -0.002528848 -0.002417594 0.003023546 -0.000539859 0.004291916 0.001631325 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22748943493 -1147.22749072263 -0.000001287696 -1147.22749070270 0.000000019928 -1147.22749074962 -0.000000046924 -1147.22749074987 -0.000000000248 -1147.22749074995 -0.000000000076 -1147.22749075 6 1.143317090234e+03 -5.605068956844e+03 1.867903948882e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29748S Thu Jul 18 19:11:05 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.686517 0.389515 0.370903 -0.834571 0.427912 -0.776119 0.418293 0.458023 0.340771 -0.742377 0.367696 -0.666002 0.297806 -0.702311 0.368050 0.349965 -0.748253 0.311537 0.414205 -0.771058 0.317989 0.436450 -0.900079 0.478665 0.418651 -0.961765 0.448895 0.476746 -0.810108 0.407279 0.405651 -0.752186 0.401353 0.347501 -0.758965 0.388381 0.353847 -0.757371 0.344952 0.403667 -0.767323 0.387268 0.372517 0.387167 0.343350 -0.00000 -19.13098 -19.13092 -19.12940 -19.12826 -19.12405 -19.12086 -19.12052 -19.11785 -19.11767 -19.11720 -19.11685 -19.11676 -19.11502 -19.11254 -19.11244 -1.03075 -1.02449 -1.02166 -1.01765 -1.01586 -1.01366 -1.01272 -1.00975 -1.00690 -1.00337 -0.99945 -0.99405 -0.99275 -0.99167 -0.98765 -0.54876 -0.54433 -0.54136 -0.53969 -0.53753 -0.53708 -0.53285 -0.52794 -0.52738 -0.52645 -0.52590 -0.52266 -0.52135 -0.51850 -0.51552 -0.44303 -0.44055 -0.43334 -0.42140 -0.41660 -0.41020 -0.40704 -0.40079 -0.39845 -0.39247 -0.38863 -0.38311 -0.37790 -0.37632 -0.36238 -0.33306 -0.32863 -0.32816 -0.32672 -0.32624 -0.32422 -0.32333 -0.32285 -0.32127 -0.31867 -0.31811 -0.31608 -0.31425 -0.31379 -0.31174 -0.00055 0.02502 0.03377 0.03953 0.05651 0.05800 0.06839 0.07051 0.08596 0.09845 0.09876 0.10299 0.10710 0.11092 0.11869 0.12183 0.12522 0.13205 0.13395 0.13971 0.14144 0.15004 0.15155 0.15717 0.16133 0.16234 0.16466 0.17584 0.18015 0.18185 0.18682 0.18804 0.19277 0.19572 0.19752 0.20145 0.20793 0.21092 0.21497 0.22146 0.22775 0.23322 0.23523 0.23684 0.24122 0.24480 0.24787 0.25102 0.25582 0.25857 0.26584 0.26630 0.27016 0.27208 0.27279 0.27755 0.27907 0.28022 0.28455 0.28655 0.28859 0.29209 0.29490 0.29805 0.29974 0.30144 0.30807 0.31197 0.31818 0.32286 0.33504 0.34806 0.35781 0.36956 0.37794 0.39091 0.40135 0.40591 0.42020 0.44207 0.45227 0.46270 0.46739 0.47174 0.47652 0.48944 0.49981 0.50880 0.51461 0.52405 0.52548 0.53642 0.54497 0.54995 0.55345 0.56282 0.57087 0.57421 0.58042 0.58458 0.58980 0.59613 0.59864 0.60436 0.61690 0.62057 0.62931 0.63575 0.64469 0.64839 0.65168 0.66099 0.67377 0.68052 0.69224 0.70629 0.71205 0.72226 0.72592 0.75659 0.93717 0.94887 0.95655 0.96722 0.97376 0.97777 0.98081 0.98390 0.98922 0.99736 1.00223 1.01030 1.01251 1.01570 1.02492 1.03780 1.04424 1.04724 1.05643 1.05796 1.06067 1.06527 1.06847 1.07635 1.08218 1.08857 1.09050 1.09775 1.09961 1.10233 1.10866 1.11228 1.11942 1.12937 1.13494 1.14200 1.14370 1.16148 1.16829 1.17303 1.18304 1.19461 1.19993 1.20744 1.23295 1.24811 1.25537 1.26023 1.27760 1.28808 1.29322 1.29875 1.30187 1.30983 1.31721 1.32189 1.32838 1.33145 1.33947 1.34149 1.35475 1.35710 1.36634 1.37545 1.38269 1.38447 1.39682 1.40193 1.41260 1.41903 1.42332 1.42930 1.44396 1.45059 1.45630 1.46567 1.48274 1.48614 1.49349 1.49398 1.50360 1.50518 1.51750 1.55118 1.55187 1.56271 1.56577 1.58249 1.58692 1.59908 1.60265 1.60792 1.61691 1.62725 1.63483 1.64670 1.65719 1.66223 1.66586 1.67489 1.68208 1.69334 1.70111 1.70793 1.72368 1.73106 1.74115 1.75342 1.76369 1.77959 1.79039 1.79663 1.80377 1.80538 1.82827 1.84129 1.84810 1.86710 1.87694 1.93193 2.03161 2.03381 2.03684 2.04019 2.04582 2.05364 2.05862 2.18849 2.19519 2.20706 2.24962 2.27094 2.28431 2.29447 2.29969 2.31813 2.32440 2.33336 2.34800 2.36008 2.37538 2.38048 2.39628 2.42305 2.43371 2.43713 2.46275 2.48076 2.49906 2.52319 2.54604 2.56152 2.58145 2.59510 2.60824 2.61300 2.63474 2.68148 2.68579 2.69510 2.69900 2.70922 2.72346 2.73535 2.74536 2.75195 2.75551 2.76235 2.78022 2.78838 2.80247 2.81355 2.82831 2.83721 2.84742 2.85508 2.87029 2.87384 2.91814 2.95973 3.07229 3.07479 3.07863 3.08240 3.08388 3.09074 3.09689 3.09956 3.10463 3.11067 3.11572 3.12116 3.12266 3.12529 3.13139 3.13437 3.14044 3.14726 3.14864 3.15177 3.15766 3.16321 3.16800 3.17246 3.17565 3.17622 3.18737 3.19499 3.21395 3.21724 3.29655 3.30037 3.30355 3.31055 3.31291 3.31942 3.32686 3.33711 3.34259 3.35221 3.36039 3.36873 3.37692 3.38198 3.39944 3.69208 3.69360 3.70439 3.71212 3.72116 3.72841 3.73193 3.73501 3.74578 3.75313 3.75902 3.76970 3.77884 3.78846 3.80135 3.90323 3.90965 3.91621 3.92045 3.92334 3.93293 3.93550 3.93862 3.95002 3.95870 3.96348 3.97085 3.99118 4.00400 4.01205 5.01050 5.01336 5.01812 5.02053 5.03230 5.03489 5.03875 5.04507 5.05274 5.07181 5.07495 5.08190 5.10215 5.15239 5.26236 5.37657 5.38304 5.40047 5.40974 5.42936 5.43093 5.44097 5.45416 5.46395 5.48260 5.50008 5.51312 5.51862 5.54567 5.56915 5.65273 5.66071 5.66418 5.66930 5.67570 5.67687 5.69141 5.70059 5.71451 5.72937 5.74864 5.75304 5.77675 5.80915 5.82121 49.87463 49.87776 49.88972 49.91278 49.91747 49.91940 49.92720 49.93682 49.93710 49.94024 49.95208 49.96384 49.96999 49.97533 50.00003 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.709090 0.366943 0.380677 -0.795134 0.413347 -0.766561 0.401058 0.435240 0.348363 -0.717517 0.358320 -0.687589 0.298578 -0.727491 0.370116 0.365475 -0.751160 0.319033 0.406228 -0.757899 0.319340 0.421800 -0.873997 0.470661 0.402323 -0.920484 0.439382 0.451507 -0.823990 0.410388 0.424710 -0.751043 0.401617 0.350936 -0.751569 0.379049 0.362819 -0.749562 0.357904 0.392518 -0.775042 0.390582 0.367356 0.392562 0.359297 -0.00000 2.33571731e+00 1.62516725e+00 8.06478971e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9368 4.1308 2.0499 7.5174 -118.6050 -108.5576 -84.5595 -3.9355 13.4439 16.2334 -14.6976 -4.6502 19.3478 -3.9355 13.4439 16.2334 90.9654 74.8424 -41.0472 -4.8564 17.7670 55.6244 56.3231 1.1072 60.3274 49.5631 -4232.6508 -2229.0662 -1064.6708 -263.5240 257.0692 191.2873 134.3647 191.4333 149.9245 -1085.8976 -661.1448 -583.3597 59.8884 -113.8137 -73.4393 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.2274907 5.46E-9 1.666E-5 -4.9836773,-7.3971453,12.3808226,-1.9599595,11.5544643,13.0192808 C01 [X(H30O15)] -1.6252949 -2.4085255 -0.551882 -0.000014237 -0.000045200 -0.000030258 0.000004899 -0.000012382 0.000025212 0.000003744 0.000001285 0.000001577 0.000019171 -0.000020532 -0.000003752 -0.000000160 0.000012450 0.000004930 -0.000020490 0.000011376 -0.000011195 -0.000000611 -0.000014914 -0.000012090 -0.000016475 0.000009446 0.000009815 0.000007877 0.000011498 0.000000048 -0.000018649 -0.000025376 -0.000023513 0.000011854 0.000013097 -0.000010872 0.000003186 -0.000004432 -0.000018925 -0.000002719 0.000002251 0.000002228 0.000010852 0.000010068 -0.000006688 -0.000024443 -0.000031657 -0.000005219 -0.000000856 0.000000848 0.000011548 -0.000001482 0.000001785 0.000019778 0.000003029 -0.000016840 -0.000013414 0.000009986 0.000029203 -0.000000260 -0.000012248 -0.000021923 -0.000004963 0.000004415 0.000007522 0.000002588 -0.000008048 0.000003475 0.000012933 -0.000006580 0.000033536 -0.000022936 -0.000021017 -0.000015272 -0.000001647 -0.000003016 -0.000035114 0.000004989 -0.000003154 -0.000014037 -0.000012324 0.000001182 0.000004044 0.000009921 0.000006841 0.000030839 0.000001875 -0.000039612 0.000005047 0.000021237 0.000036705 0.000006842 -0.000006282 0.000038985 -0.000032387 -0.000018263 0.000033817 0.000019349 -0.000001917 -0.000002071 0.000008083 -0.000007716 -0.000001129 -0.000008520 0.000002167 0.000031670 -0.000000373 -0.000001243 -0.000032293 0.000015119 0.000000078 -0.000007332 -0.000001788 0.000010115 -0.000007142 -0.000004846 0.000014862 -0.000010060 0.000010405 0.000001950 0.000002313 0.000014897 -0.000004854 0.000003107 0.000012946 -0.000032608 0.000005517 -0.000022098 0.000022574 -0.000011482 0.000013398 0.000032774 -0.000013712 0.000010953 0.000011507 0.000039870 0.000027931 0.000026229 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6197,-3.767,1.3104;-1.729,2.4271,.4576;-.1483,2.4053,-2.4677;.1179,-.0617,1.6805;-.6588,-.5177,1.2814;-.491,2.6041,1.8014;-.2813,1.6432,1.8807;.7445,.0669,.929;-.7093,2.9131,2.6889;-2.2583,2.161,-.3206;-1.6329,1.6223,-.8515;.0774,3.3498,-2.5937;-.7754,3.8003,-2.635;2.7649,-2.4005,-.0065;2.0661,-2.8776,-.4978;2.457,-2.4281,.9205;-4.0404,.4152,.7822;-4.7643,.2687,.1612;-3.4552,1.0839,.3491;3.4354,2.3952,.0457;3.9875,2.6222,-.7125;2.6514,2.9941,-.0148;-2.0207,-1.4542,.5831;-2.8089,-.8751,.6798;-1.874,-1.5441,-.381;1.8671,.1818,-.4071;2.31,-.6929,-.3319;2.5363,.8863,-.26;-.4027,.7229,-1.8552;.4169,.5241,-1.3516;-.7749,-.1523,-2.083;.5208,-3.6626,-1.1737;.099,-3.8091,-.2907;.6165,-4.5373,-1.5711;1.4712,-2.3192,2.5079;1.0085,-1.4607,2.3708;1.7701,-2.3258,3.4253;-1.3441,-1.8763,-2.1092;-1.9853,-2.271,-2.7125;-.6796,-2.5751,-1.9107;1.1624,3.9064,-.0602;.5764,3.4799,.5966;.1134,-3.3774,1.8278;.7553,3.7222,-.9332;-1.2348,-3.0195,1.175; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF142 water EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6197,-3.767,1.3104;-1.729,2.4271,.4576;-.1483,2.4053,-2.4677;.1179,-.0617,1.6805;-.6588,-.5177,1.2814;-.491,2.6041,1.8014;-.2813,1.6432,1.8807;.7445,.0669,.929;-.7093,2.9131,2.6889;-2.2583,2.161,-.3206;-1.6329,1.6223,-.8515;.0774,3.3498,-2.5937;-.7754,3.8003,-2.635;2.7649,-2.4005,-.0065;2.0661,-2.8776,-.4978;2.457,-2.4281,.9205;-4.0404,.4152,.7822;-4.7643,.2687,.1612;-3.4552,1.0839,.3491;3.4354,2.3952,.0457;3.9875,2.6222,-.7125;2.6514,2.9941,-.0148;-2.0207,-1.4542,.5831;-2.8089,-.8751,.6798;-1.874,-1.5441,-.381;1.8671,.1818,-.4071;2.31,-.6929,-.3319;2.5363,.8863,-.26;-.4027,.7229,-1.8552;.4169,.5241,-1.3516;-.7749,-.1523,-2.083;.5208,-3.6626,-1.1737;.099,-3.8091,-.2907;.6165,-4.5373,-1.5711;1.4712,-2.3192,2.5079;1.0085,-1.4607,2.3708;1.7701,-2.3258,3.4253;-1.3441,-1.8763,-2.1092;-1.9853,-2.271,-2.7125;-.6796,-2.5751,-1.9107;1.1624,3.9064,-.0602;.5764,3.4799,.5966;.1134,-3.3774,1.8278;.7553,3.7222,-.9332;-1.2348,-3.0195,1.175; Optimization 15-agua/ CONF142 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF142/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 4 4 5 6 6 6 8 10 10 11 12 12 14 14 14 15 17 17 17 20 20 20 22 23 23 23 25 26 26 26 29 29 31 32 32 32 35 35 35 38 38 41 41 33 43 45 6 10 12 29 5 7 8 36 23 7 9 42 26 11 19 29 13 44 15 16 27 32 18 19 24 21 22 28 41 24 25 45 38 27 28 30 30 31 38 33 34 40 36 37 43 39 40 42 44 1.7555 0.9783 0.9775 1.8357 0.978 0.9793 1.8084 0.9852 1.7625 0.9869 1.7963 1.7943 0.9867 0.9648 1.8324 1.7488 0.9815 1.7439 1.8247 0.9653 1.8318 0.9784 0.9772 1.7969 1.8604 0.9649 0.9885 1.7866 0.965 0.9885 1.7828 1.7468 0.9828 0.9793 1.8488 1.8379 0.9832 0.9828 1.7642 0.9823 0.9779 1.8157 0.9895 0.9654 1.7795 0.9848 0.9649 1.8509 0.9648 0.9845 0.9781 0.9808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 33 33 43 5 5 5 7 7 8 2 2 2 7 7 9 2 2 11 3 3 13 15 15 16 18 18 19 21 21 22 5 5 5 24 24 25 8 8 8 27 27 28 3 3 3 11 11 30 29 15 15 15 33 33 34 36 36 37 25 25 25 31 31 39 22 22 42 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 31 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 45 43 45 45 7 8 36 8 36 36 7 9 42 9 42 42 11 19 19 13 44 44 16 27 27 19 24 24 22 28 28 24 25 45 25 45 45 27 28 30 28 30 30 11 30 31 30 31 31 38 33 34 40 34 40 40 37 43 43 31 39 40 39 40 40 42 44 44 23 100.6709 98.6068 103.9019 108.371 104.6148 100.7257 95.9842 145.2901 94.5517 96.2134 123.4812 87.5713 106.6206 113.234 125.7036 103.5843 103.5302 107.8231 104.5944 99.4794 105.7142 103.739 101.049 96.8245 105.3588 111.759 93.1721 105.2558 110.6648 95.8731 105.2394 108.5041 89.6933 105.7296 143.925 100.0082 99.9187 111.7072 83.9235 108.6357 125.7205 120.0472 79.7781 104.1499 143.8287 112.3493 108.2221 104.8257 166.5058 95.291 116.7125 116.9312 105.9933 99.9318 116.7458 106.4858 95.8883 124.9372 84.5624 118.0525 97.6618 127.2865 117.3555 106.5078 105.4035 106.1913 105.4963 163.5965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 6 12 4 4 4 10 14 10 20 17 23 14 20 26 1 4 32 6 1 12 6 12 4 4 4 10 14 10 20 17 23 14 20 26 1 4 32 6 1 12 2 3 5 7 8 11 15 19 22 24 25 27 28 30 33 36 40 42 43 44 2 3 5 7 8 11 15 19 22 24 25 27 28 30 33 36 40 42 43 44 10 29 23 6 26 29 32 17 41 23 38 26 26 29 32 35 38 41 35 41 10 29 23 6 26 29 32 17 41 23 38 26 26 29 32 35 38 41 35 41 1 2 2 3 1 4 2 1 1 3 1 23 2 1 2 15 4 3 2 1 1 2 2 3 1 4 2 1 1 3 1 23 2 1 2 15 4 3 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.3187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.4843 183.8827 168.8373 176.4117 180.8751 171.9719 173.6197 173.8658 170.5778 171.0999 167.1027 167.443 179.5613 170.616 165.6712 166.9686 178.6158 168.3342 179.8686 187.7287 190.6256 179.7497 180.107 181.08 183.8437 187.612 176.7635 178.9859 175.9084 184.3215 176.7568 178.5538 178.4486 176.5723 185.0992 183.3663 182.4685 187.1526 177.122 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 43 43 43 45 45 45 33 33 45 45 33 43 5 5 5 8 8 8 36 36 36 7 7 7 8 8 8 36 36 36 5 5 5 7 7 7 36 36 36 5 5 7 7 8 8 7 7 9 9 42 42 2 2 7 7 9 9 2 2 11 11 2 2 2 19 19 19 13 13 13 44 44 44 3 3 13 13 15 15 15 16 16 16 16 16 16 27 27 27 18 18 18 19 19 19 21 21 21 22 22 22 21 21 28 28 5 5 5 24 24 24 45 45 45 5 24 25 8 8 8 27 27 27 28 28 28 3 11 30 29 29 29 15 15 15 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 35 35 35 35 45 45 6 6 6 6 6 6 6 6 6 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 10 10 10 10 10 10 41 41 41 41 41 41 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 41 41 41 41 26 26 26 26 26 26 32 32 32 32 32 32 23 23 23 23 23 23 26 26 26 26 26 26 41 41 41 41 38 38 38 38 38 38 38 38 38 45 45 45 29 29 29 29 29 29 29 29 29 31 31 31 38 38 38 38 38 38 38 38 38 38 38 38 15 34 40 15 34 40 36 37 36 37 23 23 2 9 42 2 9 42 2 9 42 24 25 45 24 25 45 24 25 45 27 28 30 27 28 30 27 28 30 37 43 37 43 37 43 11 19 11 19 11 19 22 44 22 44 22 44 18 24 18 24 3 30 31 3 30 31 11 30 31 11 30 31 22 42 22 42 8 28 30 8 28 30 33 34 40 33 34 40 5 25 45 5 25 45 8 27 30 8 27 30 42 44 42 44 31 39 40 31 39 40 31 39 40 1 1 1 3 11 31 3 11 31 3 11 31 38 38 38 25 39 40 25 31 39 25 31 39 25 31 39 -0.7593 119.2216 -118.1605 104.3836 -135.6356 -13.0177 94.7559 -151.711 -4.7246 108.8086 -30.2397 73.0804 -22.9766 104.8577 -110.864 83.2218 -148.944 -4.6656 -173.4948 -45.6605 98.6178 -15.5993 97.8477 -162.1558 -118.0039 -4.5569 95.4396 145.0616 -101.4915 -1.4949 -86.3494 159.2064 38.9784 162.3306 47.8865 -72.3415 15.3529 -99.0913 140.6807 -129.785 -0.1751 20.7061 150.3161 125.2866 -105.1034 -50.6732 59.2203 -163.6876 -53.7941 62.478 172.3715 -124.861 -13.4914 -29.1643 82.2054 104.264 -144.3663 164.7015 -82.4441 -87.0805 25.7739 -88.9964 11.783 127.6748 161.2556 -97.965 17.9268 -37.4997 -148.366 68.2431 69.2887 -41.5776 175.0316 68.423 -42.8917 176.8698 65.5551 83.4695 -161.2839 -0.6753 -21.0145 94.2321 -105.1593 -2.935 -112.6889 99.1188 -101.0233 149.2229 1.0305 156.7904 44.6767 -96.4036 50.1671 -61.9467 156.973 -170.48 78.7675 -79.7209 -63.2655 -174.018 27.4936 167.1212 56.3882 54.4045 -56.3285 -41.6506 -172.5864 75.4895 72.4157 -58.5201 -170.4442 -132.5702 96.494 -15.4301 -63.2127 -179.2558 45.5311 117.0763 32.6695 -84.3043 -145.4301 130.1631 13.1893 5.774 -78.6328 164.3934 -177.4204 -79.7353 40.3477 39.6325 161.0508 -56.1955 -78.8847 5.0074 160.4739 19.8862 103.7783 -100.7553 132.8982 -143.2096 12.2568 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00026 0.00030 0.00061 0.00083 0.00084 0.00101 0.00110 0.00118 0.00130 0.00149 0.00173 0.00183 0.00210 0.00232 0.00244 0.00274 0.00293 0.00299 0.00311 0.00346 0.00366 0.00387 0.00407 0.00430 0.00466 0.00472 0.00482 0.00516 0.00524 0.00570 0.00572 0.00628 0.00640 0.00668 0.00696 0.00735 0.00735 0.00758 0.00799 0.00813 0.00826 0.00860 0.00885 0.00892 0.00935 0.00977 0.00989 0.01002 0.01020 0.01031 0.01048 0.01085 0.01115 0.01124 0.01160 0.01167 0.01175 0.01193 0.01246 0.01290 0.01302 0.01321 0.01366 0.01375 0.01413 0.01434 0.01445 0.01503 0.01542 0.01566 0.01589 0.01633 0.01681 0.01723 0.01757 0.01849 0.01898 0.02015 0.02079 0.02119 0.02218 0.03049 0.03409 0.03459 0.03638 0.03785 0.03906 0.04031 0.04260 0.04348 0.05064 0.05179 0.05358 0.05450 0.05699 0.05898 0.06373 0.07150 0.32276 0.34239 0.35723 0.36316 0.37873 0.38969 0.39579 0.41238 0.42314 0.42529 0.43464 0.43576 0.44035 0.44561 0.45125 0.45270 0.45533 0.45824 0.46092 0.46177 0.46650 0.47182 0.47383 0.52580 0.52665 0.52672 0.52731 0.52778 0.52814 0.52815 Angle between quadratic step and forces= 71.89 degrees. 1 2 3 0.00195342 0.00000827 0.00000000 0.00000916 0.00000381 0.00000381 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.31732 1.84863 1.84721 3.46897 1.84825 1.85056 3.41745 1.86169 3.33058 1.86494 3.39450 3.39066 1.86463 1.82313 3.46274 3.30481 1.85470 3.29558 3.44825 1.82424 3.46162 1.84894 1.84658 3.39570 3.51569 1.82346 1.86798 3.37618 1.82354 1.86796 3.36900 3.30089 1.85730 1.85061 3.49370 3.47304 1.85805 1.85725 3.33389 1.85622 1.84797 3.43113 1.86993 1.82435 3.36285 1.86109 1.82331 3.49771 1.82328 1.86051 1.84826 1.85338 1.75704 1.72101 1.81343 1.89143 1.82587 1.75800 1.67524 2.53579 1.65024 1.67924 2.15515 1.52841 1.86088 1.97631 2.19394 1.80789 1.80694 1.88187 1.82552 1.73624 1.84506 1.81059 1.76364 1.68991 1.83886 1.95056 1.62616 1.83706 1.93147 1.67330 1.83677 1.89375 1.56544 1.84533 2.51196 1.74547 1.74391 1.94966 1.46474 1.89605 2.19424 2.09522 1.39239 1.81776 2.51028 1.96087 1.88883 1.82955 2.90607 1.66314 2.03702 2.04084 1.84993 1.74414 2.03760 1.85853 1.67357 2.18057 1.47589 2.06040 1.70452 2.22157 2.04824 1.85891 1.83964 1.85339 1.84126 2.85530 2.95517 2.99297 3.20936 2.94677 3.07897 3.15687 3.00148 3.03024 3.03453 2.97714 2.98626 2.91649 2.92243 3.13394 2.97781 2.89151 2.91415 3.11743 2.93799 3.13930 3.27648 3.32704 3.13722 3.14346 3.16044 3.20868 3.27445 3.08510 3.12389 3.07018 3.21702 3.08499 3.11635 3.11452 3.08177 3.23059 3.20035 3.18468 3.26643 3.09136 -0.01325 2.08081 -2.06229 1.82184 -2.36729 -0.22720 1.65380 -2.64786 -0.08246 1.89907 -0.52778 1.27549 -0.40102 1.83011 -1.93494 1.45249 -2.59956 -0.08143 -3.02806 -0.79693 1.72121 -0.27226 1.70776 -2.83015 -2.05956 -0.07953 1.66574 2.53180 -1.77136 -0.02609 -1.50708 2.77868 0.68030 2.83320 0.83578 -1.26260 0.26796 -1.72947 2.45534 -2.26518 -0.00306 0.36139 2.62351 2.18666 -1.83440 -0.88441 1.03359 -2.85689 -0.93888 1.09045 3.00845 -2.17924 -0.23547 -0.50901 1.43475 1.81975 -2.51967 2.87458 -1.43892 -1.51984 0.44984 -1.55328 0.20565 2.22835 2.81444 -1.70981 0.31288 -0.65449 -2.58948 1.19107 1.20932 -0.72567 3.05488 1.19421 -0.74860 3.08696 1.14415 1.45682 -2.81494 -0.01179 -0.36677 1.64466 -1.83538 -0.05123 -1.96679 1.72995 -1.76319 2.60443 0.01799 2.73651 0.77975 -1.68256 0.87558 -1.08117 2.73970 -2.97544 1.37475 -1.39139 -1.10419 -3.03719 0.47985 2.91682 0.98416 0.94954 -0.98312 -0.72694 -3.01220 1.31754 1.26389 -1.02137 -2.97481 -2.31379 1.68414 -0.26931 -1.10327 -3.12860 0.79467 2.04337 0.57019 -1.47139 -2.53823 2.27177 0.23020 0.10078 -1.37240 2.86921 -3.09657 -1.39164 0.70420 0.69172 2.81087 -0.98080 -1.37680 0.08740 2.80080 0.34708 1.81127 -1.75851 2.31951 -2.49948 0.21392 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 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75 75 1446.6546313009 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0490254321 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.350177 0.000000 7.252091 3.325041 0.000000 3.796066 3.331829 4.833686 0.000000 3.249643 3.239751 4.781187 0.985166 0.000000 6.391321 1.835702 4.287354 2.737190 3.169310 0.000000 5.450708 2.176121 4.416585 1.762467 2.274052 0.986718 0.000000 4.087152 3.451272 4.219322 0.986881 1.560487 2.953862 2.107818 0.000000 6.821427 2.500912 5.211723 3.248170 3.708642 0.964759 1.564911 3.648536 0.000000 6.362868 0.978049 3.020191 3.819894 3.507173 2.796904 3.003717 3.868317 3.467275 0.000000 5.894443 1.539734 2.329996 3.508922 3.174532 3.050558 3.048299 3.352844 3.879896 0.981466 0.000000 8.147207 3.663999 0.979273 5.468966 5.524149 4.493984 4.802213 4.861326 5.358662 3.469298 2.990783 0.000000 8.535479 3.515554 1.538594 5.859801 5.830696 4.603599 5.028760 5.380608 5.397687 3.200464 2.942788 0.965346 0.000000 3.880315 6.611854 6.135174 3.914391 4.114031 6.238249 5.403012 3.323412 6.897067 6.792565 6.019765 6.854424 7.608768 0.000000 3.357676 6.592107 6.057519 4.058296 4.019915 6.471055 5.621869 3.528776 7.168688 6.642276 5.835823 6.865069 7.565504 0.978418 0.000000 3.377929 6.427279 6.452064 3.413002 3.672581 5.898305 4.999588 3.026136 6.456085 6.695837 6.022677 7.169157 7.866589 0.977170 1.538278 0.000000 5.428707 3.081570 5.447046 4.280952 3.543303 4.292917 4.104397 4.799846 4.579488 2.727616 3.149969 6.079914 5.813500 7.406937 7.054834 7.093633 0.000000 5.897958 3.736278 5.725652 5.123896 4.327694 5.138681 4.994363 5.565762 5.461248 3.176919 3.558595 6.365922 6.016840 7.990163 7.549111 7.745771 0.964935 0.000000 5.700431 2.189987 4.540488 3.981524 3.354728 3.634167 3.568259 4.359856 4.044836 1.743948 2.247757 5.125866 4.844152 7.138452 6.848057 6.900330 0.988492 1.553539 0.000000 7.484331 5.180865 4.377213 4.440091 5.174356 4.306068 4.212608 3.666343 4.942957 5.710275 5.204775 4.376521 5.185669 4.842619 5.474723 4.998674 7.768561 8.471741 7.020837 0.000000 8.132609 5.838226 4.498042 5.282337 5.951640 5.135765 5.089688 4.443075 5.806311 6.275034 5.710290 4.399666 5.269608 5.217345 5.829709 5.524007 8.458837 9.104720 7.673796 0.964975 0.000000 7.626828 4.442081 3.768463 4.316318 4.997012 3.650317 3.744079 3.618807 4.313976 4.989243 4.575672 3.660944 4.388382 5.395848 5.920568 5.505756 7.215693 7.902606 6.408745 0.988481 1.552497 0.000000 2.800138 3.894274 5.263863 2.777962 1.794262 4.504923 3.781963 3.174819 5.022679 3.733979 3.416584 6.129645 6.286225 4.913754 4.460534 4.594751 2.759259 3.267135 2.924776 6.698873 7.375161 6.478645 0.000000 3.681480 3.481367 5.267419 3.198304 2.261065 4.328445 3.764642 3.684526 4.774379 3.243690 3.156672 6.074227 6.081300 5.819360 5.400225 5.495352 1.786596 2.324043 2.089137 7.077222 7.769119 6.728082 0.982840 0.000000 3.061911 4.061377 4.788509 3.227260 2.300811 4.887068 4.220302 3.341833 5.535992 3.725452 3.210202 5.714423 5.903413 4.732156 4.161319 4.607901 3.144045 3.454614 3.152690 6.624914 7.198928 6.419379 0.979302 1.564246 0.000000 4.972542 4.326776 3.640341 2.734379 3.117703 4.038011 3.461945 1.748831 4.866486 4.576439 3.810825 4.245132 5.004038 2.763100 3.067185 2.986943 6.030540 6.656289 5.450927 2.750233 3.247307 2.945907 4.332590 4.915545 4.120069 0.000000 4.553020 5.164358 4.494825 3.041875 3.383288 4.823494 4.131236 2.148846 5.589596 5.386444 4.601728 5.142346 5.917141 1.796930 2.204574 2.145022 6.541879 7.156357 6.071067 3.308338 3.734762 3.716307 4.491226 5.221012 4.269961 0.983235 0.000000 5.837787 4.591478 3.793193 3.242366 3.815201 4.045300 3.618576 2.301254 4.830880 4.961540 4.274771 4.190625 5.009923 3.304537 3.800655 3.519299 6.675443 7.338816 6.025659 1.782799 2.307332 2.125116 5.191811 5.705836 5.037112 0.982817 1.596955 0.000000 5.497880 3.164261 1.808435 3.658982 3.382716 4.113107 3.849497 3.081926 5.053690 2.804738 1.824734 2.770726 3.196525 4.817383 4.571786 5.080453 4.503705 4.826570 3.782497 4.597946 4.918021 4.227657 3.647265 3.843072 3.078482 2.746254 3.418109 3.348033 0.000000 5.155045 3.391082 2.259157 3.102681 3.029070 3.884853 3.491071 2.348975 4.827116 3.301382 2.378574 3.105257 3.715105 3.984498 3.875687 4.247383 4.942944 5.403610 4.266057 3.816356 4.190376 3.588975 3.687628 4.060789 3.235417 1.764219 2.470769 2.411385 0.982268 0.000000 4.960320 3.744119 2.661194 3.869029 3.386141 4.771473 4.379289 3.380607 5.672009 3.264683 2.324204 3.640365 3.991006 4.679335 4.243966 4.964352 4.381229 4.596700 3.824631 5.361626 5.679410 5.090806 3.217894 3.506085 2.458040 3.146443 3.588126 3.919931 0.977903 1.553293 0.000000 2.735397 6.693876 6.240353 4.612567 4.160483 7.010532 6.174544 4.287263 7.724843 6.508925 5.715988 7.168528 7.714357 2.826912 1.860424 3.107818 6.423310 6.720906 6.376300 6.832195 7.192323 7.084833 3.797735 4.721536 3.294209 4.144831 3.567829 5.058692 4.533200 4.191842 3.850690 0.000000 1.755452 6.541519 6.589300 4.234198 3.725393 6.771545 5.881045 4.114220 7.397183 6.418690 5.728308 7.520262 8.010202 3.028454 2.186289 2.988915 6.010845 6.362797 6.081348 7.052425 7.527189 7.271425 3.286647 4.243354 3.005193 4.366470 3.821056 5.290356 4.820567 4.472500 4.165082 0.989525 0.000000 3.228670 7.623600 7.041869 5.554465 5.091138 7.974935 7.135760 5.240673 8.684053 7.395588 6.596755 7.971355 8.519647 3.410196 2.451098 3.747517 7.193822 7.419678 7.201592 7.656293 7.959795 7.955150 4.593513 5.496470 4.071593 5.018769 4.379834 5.900855 5.365466 5.070073 4.628762 0.965402 1.561272 0.000000 2.811046 6.080488 7.049804 2.758978 3.047369 5.346814 4.377821 2.951980 5.671338 6.479321 6.037886 7.752866 8.303308 2.828856 3.114467 1.871764 6.390054 7.147468 6.364791 5.669714 6.412463 5.999013 4.079989 4.873010 4.487409 3.861145 3.378266 4.367042 5.639351 4.908358 5.551236 4.032681 3.454610 4.721082 0.000000 3.015732 5.125353 6.300397 1.796290 2.203610 4.369827 3.396760 2.117062 4.709754 5.570664 5.183147 6.975297 7.477885 3.101616 3.369771 2.266628 5.615532 6.418644 5.521474 5.115044 5.920387 5.313721 3.517383 4.215999 3.986020 3.339390 3.096445 3.842392 4.961738 4.259843 4.972793 4.201253 3.664083 5.015772 0.984848 0.000000 3.501553 6.606079 7.796770 3.301429 3.710065 5.661551 4.727221 3.606622 5.842521 7.098607 6.742246 8.444266 8.985266 3.573828 3.972729 2.599283 6.946973 7.751392 6.956414 6.040029 6.820560 6.396248 4.817406 5.532501 5.327093 4.580808 4.132053 4.948313 6.472904 5.724659 6.445253 4.949623 4.335957 5.584378 0.964854 1.562107 0.000000 3.974008 5.025479 4.459841 4.448800 3.716319 6.007836 5.425409 4.167520 6.808963 4.509350 3.728916 5.437599 5.729186 4.645412 3.902396 4.891957 4.569541 4.631816 4.388902 6.762526 7.114210 6.638554 2.807855 3.305502 1.837852 4.176610 4.232159 5.109670 2.775979 3.071932 1.815678 2.746624 3.020808 3.348750 5.425780 5.077170 6.366300 0.000000 4.503989 5.673364 5.030116 5.348150 4.558975 6.809883 6.270682 5.116378 7.594547 5.043611 4.329518 5.988521 6.191178 5.468391 4.656884 5.740772 4.863273 4.736163 4.773787 7.665765 7.975998 7.516447 3.395425 3.759568 2.444674 5.115798 5.158168 6.035557 3.493200 3.928735 2.519944 3.253425 3.546151 3.634242 6.261110 5.954753 7.195636 0.964836 0.000000 3.434995 5.633157 5.039589 4.455356 3.797719 6.374945 5.685740 4.131831 7.160829 5.239428 4.432698 6.012076 6.417201 3.939712 3.102730 4.227928 5.242925 5.391207 5.118488 6.742760 7.087290 6.760661 3.045278 3.759586 2.197612 4.043154 3.869534 5.004886 3.310072 3.334733 2.430812 1.779545 2.180221 2.375936 4.920906 4.735311 5.876691 0.984538 1.562067 0.000000 7.995912 3.288845 3.125276 4.457198 4.968795 2.809752 3.312521 3.986842 3.470864 3.849117 3.695559 2.811770 3.224329 6.507509 6.857891 6.539360 6.322001 6.957573 5.427419 2.731521 3.171036 1.746753 6.267489 6.259451 6.247432 3.806524 4.748007 3.323864 3.975767 3.696387 4.931319 7.677348 7.791769 8.595104 6.741487 5.893936 7.166351 6.627206 7.423108 6.987681 0.000000 7.379537 2.538193 3.327079 3.732057 4.239754 1.832404 2.399548 3.433323 2.520287 3.258268 3.229348 3.231707 3.517539 6.303395 6.620809 6.208571 5.544552 6.246954 4.696406 3.107084 3.752970 2.217050 5.575858 5.516573 5.674563 3.681170 4.612949 3.361790 3.817235 3.543668 4.711583 7.358881 7.358262 8.305140 6.171166 5.267261 6.567497 6.300616 7.112287 6.672900 0.978059 0.000000 0.978254 6.242127 7.208273 3.318931 3.012073 6.012034 5.036374 3.615103 6.402210 6.396431 5.935063 8.050274 8.498607 3.368912 3.077577 2.686402 5.721105 6.313812 5.901204 6.894492 7.580007 7.101601 3.130872 4.014860 3.491371 4.553864 4.086057 5.329995 5.535630 5.042121 5.146317 3.042507 2.162073 3.626468 1.850909 2.183987 2.530266 4.458423 5.122770 3.904993 7.597230 6.982316 0.000000 7.938070 3.127881 2.214805 4.642886 4.988126 3.206474 3.648956 4.102417 3.989914 3.448918 3.181226 1.831809 2.290258 6.510405 6.742837 6.645202 6.072793 6.602370 5.131718 3.146736 3.421308 2.229005 6.066372 6.036610 5.912082 3.748040 4.719274 3.415756 3.344767 3.243066 4.321532 7.392516 7.587096 8.285249 6.989462 6.151709 7.523585 6.093734 6.826084 6.532351 0.980768 1.559193 7.644618 0.000000 0.977502 5.515798 6.623986 3.291460 2.569409 5.707061 4.811221 3.674712 6.145181 5.488290 5.080432 7.516170 7.825368 4.216242 3.703299 3.747491 4.452236 4.929262 4.738081 7.239071 7.915981 7.258171 1.848784 2.705779 2.237483 4.729940 4.499886 5.615662 4.886647 4.654988 4.364216 3.002055 2.133241 3.643069 3.096690 2.981990 3.817629 3.479135 4.029331 3.166523 7.432312 6.771755 1.540125 7.338643 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9278,.4925,-.7625;-2.2984,1.7325,-.9081;-2.7436,.3361,2.0765;.3026,-.2187,-1.6353;.7116,.5753,-1.2196;-2.3022,.4159,-2.1873;-1.3449,.1893,-2.1102;.0507,-.7958,-.8753;-2.4718,.5827,-3.1223;-2.1386,2.3056,-.1318;-1.698,1.7074,.5095;-3.7011,.1309,2.0739;-4.1339,.9903,1.9969;2.3079,-2.7859,.5352;2.7224,-2.0643,1.0496;2.4788,-2.5365,-.394;-.2103,3.9932,-1.0665;-.1413,4.7522,-.4748;-.9483,3.4446,-.7038;-2.4411,-3.3964,-.1899;-2.7897,-3.8974,.5575;-3.0251,-2.6025,-.2659;1.5643,1.9657,-.4719;1.0233,2.7538,-.7004;1.5076,1.8779,.5018;-.2849,-1.8317,.4931;.5813,-2.2897,.5753;-.9746,-2.4996,.2829;-.984,.5303,1.7072;-.7311,-.3215,1.2884;-.1441,.9045,2.0401;3.4327,-.4902,1.7418;3.7172,-.126,.8668;4.2367,-.5724,2.2698;2.6272,-1.6497,-2.0357;1.7682,-1.1684,-2.0556;2.7626,-2.005,-2.9225;1.5692,1.452,2.2885;1.8845,2.1242,2.9047;2.275,.7675,2.2361;-3.9011,-1.1019,-.4453;-3.3695,-.5633,-1.0649;3.6029,-.2661,-1.2877;-3.839,-.6439,.4197;3.1822,1.1245,-.7766; 0.3286246 0.2326926 0.1933793 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.02D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 517 517 517 517 517 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22749075000 -1147.22749075 1 1.143317075970e+03 -5.605068936734e+03 1.867903943035e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13775 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.53D+01 1.13D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 1.98D+00 1.32D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.10D-02 1.38D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 5.78D-05 8.32D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.05D-07 2.54D-05. 73 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.26D-10 6.67D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 1.09D-13 2.22D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 9.71D-16 1.68D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 3.26D-15 5.53D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 1.65D-15 2.83D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 5.72D-15 5.74D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 1.34D-14 7.69D-09. 1 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 2.03D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 769 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.517 -1.621 170.218 1.521 0.773 165.604 156.592 -1.680 157.778 1.946 1.447 154.636 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17546.200S Thu Jul 18 19:30:13 2024 -19.13097 -19.13092 -19.12940 -19.12826 -19.12406 -19.12086 -19.12052 -19.11785 -19.11767 -19.11720 -19.11685 -19.11676 -19.11502 -19.11254 -19.11244 -1.03075 -1.02449 -1.02166 -1.01765 -1.01586 -1.01366 -1.01272 -1.00975 -1.00690 -1.00337 -0.99945 -0.99405 -0.99275 -0.99167 -0.98765 -0.54876 -0.54433 -0.54136 -0.53969 -0.53753 -0.53708 -0.53285 -0.52794 -0.52738 -0.52645 -0.52590 -0.52266 -0.52135 -0.51850 -0.51552 -0.44303 -0.44055 -0.43334 -0.42140 -0.41660 -0.41020 -0.40704 -0.40079 -0.39845 -0.39247 -0.38863 -0.38311 -0.37790 -0.37632 -0.36238 -0.33306 -0.32863 -0.32816 -0.32672 -0.32624 -0.32422 -0.32333 -0.32285 -0.32127 -0.31867 -0.31811 -0.31608 -0.31425 -0.31379 -0.31174 -0.00055 0.02502 0.03377 0.03953 0.05651 0.05800 0.06839 0.07051 0.08596 0.09845 0.09876 0.10299 0.10710 0.11092 0.11869 0.12183 0.12522 0.13205 0.13395 0.13971 0.14144 0.15004 0.15155 0.15717 0.16133 0.16234 0.16466 0.17584 0.18015 0.18185 0.18682 0.18804 0.19277 0.19572 0.19752 0.20145 0.20793 0.21092 0.21497 0.22146 0.22775 0.23322 0.23523 0.23684 0.24122 0.24480 0.24787 0.25102 0.25582 0.25857 0.26584 0.26630 0.27016 0.27208 0.27279 0.27755 0.27907 0.28022 0.28455 0.28655 0.28859 0.29209 0.29490 0.29805 0.29974 0.30144 0.30807 0.31197 0.31818 0.32286 0.33504 0.34806 0.35781 0.36956 0.37794 0.39091 0.40135 0.40591 0.42020 0.44207 0.45227 0.46270 0.46739 0.47174 0.47652 0.48944 0.49981 0.50880 0.51461 0.52405 0.52548 0.53642 0.54497 0.54995 0.55345 0.56282 0.57087 0.57421 0.58042 0.58458 0.58980 0.59613 0.59864 0.60436 0.61690 0.62057 0.62931 0.63575 0.64469 0.64839 0.65168 0.66099 0.67377 0.68052 0.69224 0.70629 0.71205 0.72226 0.72592 0.75659 0.93717 0.94887 0.95655 0.96722 0.97376 0.97777 0.98081 0.98390 0.98922 0.99736 1.00223 1.01030 1.01251 1.01570 1.02492 1.03780 1.04424 1.04724 1.05643 1.05796 1.06067 1.06527 1.06847 1.07635 1.08218 1.08857 1.09050 1.09775 1.09961 1.10233 1.10866 1.11228 1.11942 1.12937 1.13494 1.14200 1.14370 1.16148 1.16829 1.17303 1.18304 1.19461 1.19993 1.20744 1.23295 1.24811 1.25537 1.26023 1.27760 1.28808 1.29322 1.29875 1.30187 1.30983 1.31721 1.32189 1.32838 1.33145 1.33947 1.34149 1.35475 1.35710 1.36634 1.37545 1.38269 1.38447 1.39682 1.40193 1.41260 1.41903 1.42332 1.42930 1.44396 1.45059 1.45630 1.46567 1.48274 1.48614 1.49349 1.49398 1.50360 1.50518 1.51750 1.55118 1.55187 1.56271 1.56577 1.58249 1.58692 1.59908 1.60265 1.60792 1.61691 1.62725 1.63483 1.64670 1.65719 1.66223 1.66586 1.67489 1.68208 1.69334 1.70111 1.70793 1.72368 1.73106 1.74115 1.75342 1.76369 1.77959 1.79039 1.79663 1.80377 1.80538 1.82827 1.84129 1.84810 1.86710 1.87694 1.93193 2.03161 2.03381 2.03684 2.04019 2.04582 2.05364 2.05862 2.18849 2.19519 2.20706 2.24962 2.27094 2.28431 2.29447 2.29969 2.31813 2.32440 2.33336 2.34800 2.36008 2.37538 2.38048 2.39628 2.42305 2.43371 2.43713 2.46275 2.48076 2.49906 2.52319 2.54604 2.56152 2.58145 2.59510 2.60824 2.61300 2.63474 2.68148 2.68579 2.69510 2.69901 2.70922 2.72346 2.73535 2.74536 2.75195 2.75551 2.76235 2.78022 2.78838 2.80247 2.81355 2.82831 2.83721 2.84742 2.85508 2.87029 2.87384 2.91814 2.95973 3.07229 3.07479 3.07863 3.08240 3.08388 3.09074 3.09689 3.09956 3.10463 3.11067 3.11572 3.12116 3.12266 3.12529 3.13139 3.13437 3.14044 3.14726 3.14864 3.15177 3.15766 3.16321 3.16800 3.17246 3.17565 3.17622 3.18737 3.19499 3.21395 3.21724 3.29655 3.30037 3.30355 3.31055 3.31291 3.31942 3.32686 3.33711 3.34259 3.35221 3.36039 3.36873 3.37692 3.38198 3.39944 3.69208 3.69360 3.70439 3.71212 3.72116 3.72841 3.73193 3.73501 3.74578 3.75313 3.75902 3.76970 3.77884 3.78846 3.80135 3.90323 3.90965 3.91621 3.92045 3.92334 3.93293 3.93550 3.93862 3.95002 3.95870 3.96348 3.97085 3.99118 4.00400 4.01206 5.01050 5.01336 5.01812 5.02053 5.03230 5.03489 5.03875 5.04507 5.05274 5.07181 5.07495 5.08190 5.10215 5.15239 5.26236 5.37657 5.38304 5.40047 5.40974 5.42936 5.43093 5.44097 5.45416 5.46395 5.48260 5.50008 5.51312 5.51863 5.54567 5.56915 5.65273 5.66071 5.66418 5.66930 5.67570 5.67687 5.69141 5.70059 5.71451 5.72937 5.74864 5.75304 5.77675 5.80915 5.82121 49.87463 49.87776 49.88972 49.91278 49.91747 49.91940 49.92720 49.93682 49.93710 49.94024 49.95208 49.96384 49.96999 49.97534 50.00003 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.709090 0.366943 0.380677 -0.795134 0.413347 -0.766561 0.401058 0.435240 0.348362 -0.717517 0.358320 -0.687590 0.298578 -0.727491 0.370116 0.365475 -0.751160 0.319033 0.406228 -0.757899 0.319340 0.421800 -0.873997 0.470660 0.402323 -0.920484 0.439382 0.451506 -0.823990 0.410388 0.424710 -0.751043 0.401617 0.350936 -0.751569 0.379049 0.362819 -0.749562 0.357904 0.392518 -0.775042 0.390582 0.367356 0.392562 0.359297 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O 0.017563 0.053453 -0.017141 0.007746 -0.008335 0.008101 -0.025898 -0.016759 -0.001014 -0.029595 0.011108 0.001510 -0.009701 0.000860 0.008103 0.00000 2.33571689e+00 1.62516761e+00 8.06479049e-01 1.70517210e+02 -1.62138281e+00 1.70218302e+02 1.52068857e+00 7.73395785e-01 1.65603560e+02 -8.9418 -4.8471 -0.0007 0.0008 0.0012 4.7827 35.4114 38.0948 42.9782 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.3674 37.8023 42.6909 46.1030 47.2216 51.4142 54.0397 60.0227 60.5241 65.8389 68.4069 69.6858 74.4940 79.6289 83.5127 91.6045 135.2523 139.1743 146.5598 158.1993 165.4927 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 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 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF142/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua/ CONF142 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1446.6546313009 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0490254321 PCM SMD-Coulomb. 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3.928735 2.519944 3.253425 3.546151 3.634242 6.261110 5.954753 7.195636 0.964836 0.000000 3.434995 5.633157 5.039589 4.455356 3.797719 6.374945 5.685740 4.131831 7.160829 5.239428 4.432698 6.012076 6.417201 3.939712 3.102730 4.227928 5.242925 5.391207 5.118488 6.742760 7.087290 6.760661 3.045278 3.759586 2.197612 4.043154 3.869534 5.004886 3.310072 3.334733 2.430812 1.779545 2.180221 2.375936 4.920906 4.735311 5.876691 0.984538 1.562067 0.000000 7.995912 3.288845 3.125276 4.457198 4.968795 2.809752 3.312521 3.986842 3.470864 3.849117 3.695559 2.811770 3.224329 6.507509 6.857891 6.539360 6.322001 6.957573 5.427419 2.731521 3.171036 1.746753 6.267489 6.259451 6.247432 3.806524 4.748007 3.323864 3.975767 3.696387 4.931319 7.677348 7.791769 8.595104 6.741487 5.893936 7.166351 6.627206 7.423108 6.987681 0.000000 7.379537 2.538193 3.327079 3.732057 4.239754 1.832404 2.399548 3.433323 2.520287 3.258268 3.229348 3.231707 3.517539 6.303395 6.620809 6.208571 5.544552 6.246954 4.696406 3.107084 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6.623986 3.291460 2.569409 5.707061 4.811221 3.674712 6.145181 5.488290 5.080432 7.516170 7.825368 4.216242 3.703299 3.747491 4.452236 4.929262 4.738081 7.239071 7.915981 7.258171 1.848784 2.705779 2.237483 4.729940 4.499886 5.615662 4.886647 4.654988 4.364216 3.002055 2.133241 3.643069 3.096690 2.981990 3.817629 3.479135 4.029331 3.166523 7.432312 6.771755 1.540125 7.338643 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9278,.4925,-.7625;-2.2984,1.7325,-.9081;-2.7436,.3361,2.0765;.3026,-.2187,-1.6353;.7116,.5753,-1.2196;-2.3022,.4159,-2.1873;-1.3449,.1893,-2.1102;.0507,-.7958,-.8753;-2.4718,.5827,-3.1223;-2.1386,2.3056,-.1318;-1.698,1.7074,.5095;-3.7011,.1309,2.0739;-4.1339,.9903,1.9969;2.3079,-2.7859,.5352;2.7224,-2.0643,1.0496;2.4788,-2.5365,-.394;-.2103,3.9932,-1.0665;-.1413,4.7522,-.4748;-.9483,3.4446,-.7038;-2.4411,-3.3964,-.1899;-2.7897,-3.8974,.5575;-3.0251,-2.6025,-.2659;1.5643,1.9657,-.4719;1.0233,2.7538,-.7004;1.5076,1.8779,.5018;-.2849,-1.8317,.4931;.5813,-2.2897,.5753;-.9746,-2.4996,.2829;-.984,.5303,1.7072;-.7311,-.3215,1.2884;-.1441,.9045,2.0401;3.4327,-.4902,1.7418;3.7172,-.126,.8668;4.2367,-.5724,2.2698;2.6272,-1.6497,-2.0357;1.7682,-1.1684,-2.0556;2.7626,-2.005,-2.9225;1.5692,1.452,2.2885;1.8845,2.1242,2.9047;2.275,.7675,2.2361;-3.9011,-1.1019,-.4453;-3.3695,-.5633,-1.0649;3.6029,-.2661,-1.2877;-3.839,-.6439,.4197;3.1822,1.1245,-.7766; 0.3286246 0.2326926 0.1933793 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.02D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 517 517 517 517 517 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22749074998 -1147.22749075 1 1.143317096486e+03 -5.605068941716e+03 1.867903927501e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT227.200S Thu Jul 18 19:30:30 2024 -19.13098 -19.13092 -19.12940 -19.12826 -19.12405 -19.12086 -19.12052 -19.11785 -19.11767 -19.11720 -19.11685 -19.11676 -19.11502 -19.11254 -19.11244 -1.03075 -1.02449 -1.02166 -1.01765 -1.01586 -1.01366 -1.01272 -1.00975 -1.00690 -1.00337 -0.99945 -0.99405 -0.99275 -0.99167 -0.98765 -0.54876 -0.54433 -0.54136 -0.53969 -0.53753 -0.53708 -0.53285 -0.52794 -0.52738 -0.52645 -0.52590 -0.52266 -0.52135 -0.51850 -0.51552 -0.44303 -0.44055 -0.43334 -0.42140 -0.41660 -0.41020 -0.40704 -0.40079 -0.39845 -0.39247 -0.38863 -0.38311 -0.37790 -0.37632 -0.36238 -0.33306 -0.32863 -0.32816 -0.32672 -0.32624 -0.32422 -0.32333 -0.32285 -0.32127 -0.31867 -0.31811 -0.31608 -0.31425 -0.31379 -0.31174 -0.00055 0.02502 0.03377 0.03953 0.05651 0.05800 0.06839 0.07051 0.08596 0.09845 0.09876 0.10299 0.10710 0.11092 0.11869 0.12183 0.12522 0.13205 0.13395 0.13971 0.14144 0.15004 0.15155 0.15717 0.16133 0.16234 0.16466 0.17584 0.18015 0.18185 0.18682 0.18804 0.19277 0.19572 0.19752 0.20145 0.20793 0.21092 0.21497 0.22146 0.22775 0.23322 0.23523 0.23684 0.24122 0.24480 0.24787 0.25102 0.25582 0.25857 0.26584 0.26630 0.27016 0.27208 0.27279 0.27755 0.27907 0.28022 0.28455 0.28655 0.28859 0.29209 0.29490 0.29805 0.29974 0.30144 0.30807 0.31197 0.31818 0.32286 0.33504 0.34806 0.35781 0.36956 0.37794 0.39091 0.40135 0.40591 0.42020 0.44207 0.45227 0.46270 0.46739 0.47174 0.47652 0.48944 0.49981 0.50880 0.51461 0.52405 0.52548 0.53642 0.54497 0.54995 0.55345 0.56282 0.57087 0.57421 0.58042 0.58458 0.58980 0.59613 0.59864 0.60436 0.61690 0.62057 0.62931 0.63575 0.64469 0.64839 0.65168 0.66099 0.67377 0.68052 0.69224 0.70629 0.71205 0.72226 0.72592 0.75659 0.93717 0.94887 0.95655 0.96722 0.97376 0.97777 0.98081 0.98390 0.98922 0.99736 1.00223 1.01030 1.01251 1.01570 1.02492 1.03780 1.04424 1.04724 1.05643 1.05796 1.06067 1.06527 1.06847 1.07635 1.08218 1.08857 1.09050 1.09775 1.09961 1.10233 1.10866 1.11228 1.11942 1.12937 1.13494 1.14200 1.14370 1.16148 1.16829 1.17303 1.18304 1.19461 1.19993 1.20744 1.23295 1.24811 1.25537 1.26023 1.27760 1.28808 1.29322 1.29875 1.30187 1.30983 1.31721 1.32189 1.32838 1.33145 1.33947 1.34149 1.35475 1.35710 1.36634 1.37545 1.38269 1.38447 1.39682 1.40193 1.41260 1.41903 1.42332 1.42930 1.44396 1.45059 1.45630 1.46567 1.48274 1.48614 1.49349 1.49398 1.50360 1.50518 1.51750 1.55118 1.55187 1.56271 1.56577 1.58249 1.58692 1.59908 1.60265 1.60792 1.61691 1.62725 1.63483 1.64670 1.65719 1.66223 1.66585 1.67489 1.68208 1.69334 1.70111 1.70793 1.72368 1.73106 1.74115 1.75342 1.76369 1.77959 1.79039 1.79663 1.80377 1.80538 1.82827 1.84129 1.84810 1.86710 1.87694 1.93193 2.03161 2.03381 2.03684 2.04019 2.04582 2.05364 2.05862 2.18849 2.19519 2.20706 2.24962 2.27094 2.28431 2.29447 2.29969 2.31813 2.32440 2.33336 2.34800 2.36008 2.37538 2.38048 2.39628 2.42305 2.43371 2.43713 2.46275 2.48076 2.49906 2.52319 2.54604 2.56152 2.58145 2.59510 2.60824 2.61300 2.63474 2.68148 2.68579 2.69510 2.69900 2.70922 2.72346 2.73535 2.74536 2.75195 2.75551 2.76235 2.78022 2.78838 2.80247 2.81355 2.82831 2.83721 2.84742 2.85508 2.87029 2.87384 2.91814 2.95973 3.07229 3.07479 3.07863 3.08240 3.08388 3.09074 3.09689 3.09956 3.10463 3.11067 3.11572 3.12116 3.12266 3.12529 3.13139 3.13437 3.14044 3.14726 3.14864 3.15177 3.15766 3.16321 3.16800 3.17246 3.17565 3.17622 3.18737 3.19499 3.21395 3.21724 3.29655 3.30037 3.30355 3.31055 3.31291 3.31942 3.32686 3.33711 3.34259 3.35221 3.36039 3.36873 3.37692 3.38198 3.39944 3.69208 3.69360 3.70439 3.71212 3.72116 3.72841 3.73193 3.73501 3.74578 3.75313 3.75902 3.76970 3.77884 3.78846 3.80135 3.90323 3.90965 3.91621 3.92045 3.92334 3.93293 3.93550 3.93862 3.95002 3.95870 3.96348 3.97085 3.99118 4.00400 4.01205 5.01050 5.01336 5.01812 5.02053 5.03230 5.03489 5.03875 5.04507 5.05274 5.07181 5.07495 5.08190 5.10215 5.15239 5.26236 5.37657 5.38304 5.40047 5.40974 5.42936 5.43093 5.44097 5.45416 5.46395 5.48260 5.50008 5.51312 5.51862 5.54567 5.56915 5.65273 5.66071 5.66418 5.66930 5.67570 5.67687 5.69141 5.70059 5.71451 5.72937 5.74864 5.75304 5.77675 5.80915 5.82121 49.87463 49.87776 49.88972 49.91278 49.91747 49.91940 49.92720 49.93682 49.93710 49.94024 49.95208 49.96384 49.96999 49.97533 50.00003 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.709090 0.366943 0.380677 -0.795134 0.413347 -0.766561 0.401058 0.435240 0.348363 -0.717517 0.358320 -0.687589 0.298578 -0.727491 0.370116 0.365475 -0.751159 0.319033 0.406228 -0.757899 0.319340 0.421800 -0.873997 0.470661 0.402323 -0.920484 0.439382 0.451507 -0.823990 0.410388 0.424710 -0.751043 0.401617 0.350936 -0.751569 0.379049 0.362819 -0.749562 0.357904 0.392518 -0.775042 0.390582 0.367356 0.392563 0.359297 -0.00000 5.9368 4.1308 2.0499 7.5174 -118.6050 -108.5576 -84.5595 -3.9355 13.4439 16.2334 -14.6976 -4.6502 19.3479 -3.9355 13.4439 16.2334 90.9653 74.8424 -41.0472 -4.8564 17.7670 55.6244 56.3231 1.1072 60.3274 49.5631 -4232.6507 -2229.0661 -1064.6707 -263.5240 257.0692 191.2873 134.3647 191.4334 149.9245 -1085.8975 -661.1448 -583.3597 59.8884 -113.8137 -73.4393 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF142 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2274907 RMSD=2.302e-09 Dipole=-1.6252947,-2.4085257,-0.5518819 Quadrupole=-4.9836757,-7.3971474,12.3808231,-1.9599593,11.554463,13.019282 PG=C01 [X(H30O15)] 0 -0.6196847581 -3.766986301 1.3103607698 0 -1.7289878198 2.4271209126 0.4575844331 0 -0.1483488611 2.4053137313 -2.4676511759 0 0.1179486187 -0.0617202366 1.6805225283 0 -0.6587789104 -0.517707409 1.2813703307 0 -0.4909568346 2.6041458568 1.8013640316 0 -0.2812712802 1.6432316856 1.8806569422 0 0.7445127051 0.066853139 0.9289766689 0 -0.7092764388 2.9131029691 2.6888557018 0 -2.2583246451 2.1609927812 -0.3205922998 0 -1.6328902037 1.6222737009 -0.8515243163 0 0.0773835205 3.3498373901 -2.5937275121 0 -0.7754048374 3.800327974 -2.6350037903 0 2.7649098038 -2.4005205273 -0.0065058916 0 2.0661207934 -2.877617928 -0.4978044306 0 2.4569738376 -2.4281219915 0.9204643624 0 -4.0404274737 0.4151650619 0.782170338 0 -4.7643390069 0.2687487753 0.1611918629 0 -3.4552308756 1.08385308 0.3491378991 0 3.4353776111 2.3951763626 0.0456722787 0 3.9874528491 2.6221901967 -0.712519027 0 2.651354981 2.9941259138 -0.0148416927 0 -2.0206757938 -1.4541852788 0.5830720025 0 -2.8088584278 -0.8750620968 0.679812253 0 -1.874010724 -1.5440915028 -0.3810015542 0 1.8670767353 0.1817568576 -0.4070839156 0 2.3099542691 -0.6928607749 -0.3318823953 0 2.5363037637 0.8863375353 -0.2600137268 0 -0.4027292625 0.7228577685 -1.8552213572 0 0.4168867672 0.5241361531 -1.351645018 0 -0.7748567028 -0.1523183453 -2.0829965995 0 0.5207996969 -3.6626398031 -1.1737493633 0 0.0990482082 -3.8090552058 -0.2906595483 0 0.616467624 -4.5372513214 -1.5711198953 0 1.4712007042 -2.3191857369 2.5078785451 0 1.0084941309 -1.4606721054 2.3708270362 0 1.7700746429 -2.3257509865 3.4252519406 0 -1.3440850358 -1.8762614003 -2.1091629707 0 -1.9852861128 -2.2709880005 -2.7124543297 0 -0.6796445145 -2.575144627 -1.9106804364 0 1.1624266711 3.9063684931 -0.0601524919 0 0.5763850619 3.4799088699 0.5965715703 0 0.113396417 -3.3773768921 1.8278327252 0 0.7553445744 3.7222388198 -0.9332430827 0 -1.2348062634 -3.0194533212 1.1749727939 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6197,-3.767,1.3104;-1.729,2.4271,.4576;-.1483,2.4053,-2.4677;.1179,-.0617,1.6805;-.6588,-.5177,1.2814;-.491,2.6041,1.8014;-.2813,1.6432,1.8807;.7445,.0669,.929;-.7093,2.9131,2.6889;-2.2583,2.161,-.3206;-1.6329,1.6223,-.8515;.0774,3.3498,-2.5937;-.7754,3.8003,-2.635;2.7649,-2.4005,-.0065;2.0661,-2.8776,-.4978;2.457,-2.4281,.9205;-4.0404,.4152,.7822;-4.7643,.2687,.1612;-3.4552,1.0839,.3491;3.4354,2.3952,.0457;3.9875,2.6222,-.7125;2.6514,2.9941,-.0148;-2.0207,-1.4542,.5831;-2.8089,-.8751,.6798;-1.874,-1.5441,-.381;1.8671,.1818,-.4071;2.31,-.6929,-.3319;2.5363,.8863,-.26;-.4027,.7229,-1.8552;.4169,.5241,-1.3516;-.7749,-.1523,-2.083;.5208,-3.6626,-1.1737;.099,-3.8091,-.2907;.6165,-4.5373,-1.5711;1.4712,-2.3192,2.5079;1.0085,-1.4607,2.3708;1.7701,-2.3258,3.4253;-1.3441,-1.8763,-2.1092;-1.9853,-2.271,-2.7125;-.6796,-2.5751,-1.9107;1.1624,3.9064,-.0602;.5764,3.4799,.5966;.1134,-3.3774,1.8278;.7553,3.7222,-.9332;-1.2348,-3.0195,1.175; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF142/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua/ CONF142 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1446.6546313009 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0490254321 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.350177 0.000000 7.252091 3.325041 0.000000 3.796066 3.331829 4.833686 0.000000 3.249643 3.239751 4.781187 0.985166 0.000000 6.391321 1.835702 4.287354 2.737190 3.169310 0.000000 5.450708 2.176121 4.416585 1.762467 2.274052 0.986718 0.000000 4.087152 3.451272 4.219322 0.986881 1.560487 2.953862 2.107818 0.000000 6.821427 2.500912 5.211723 3.248170 3.708642 0.964759 1.564911 3.648536 0.000000 6.362868 0.978049 3.020191 3.819894 3.507173 2.796904 3.003717 3.868317 3.467275 0.000000 5.894443 1.539734 2.329996 3.508922 3.174532 3.050558 3.048299 3.352844 3.879896 0.981466 0.000000 8.147207 3.663999 0.979273 5.468966 5.524149 4.493984 4.802213 4.861326 5.358662 3.469298 2.990783 0.000000 8.535479 3.515554 1.538594 5.859801 5.830696 4.603599 5.028760 5.380608 5.397687 3.200464 2.942788 0.965346 0.000000 3.880315 6.611854 6.135174 3.914391 4.114031 6.238249 5.403012 3.323412 6.897067 6.792565 6.019765 6.854424 7.608768 0.000000 3.357676 6.592107 6.057519 4.058296 4.019915 6.471055 5.621869 3.528776 7.168688 6.642276 5.835823 6.865069 7.565504 0.978418 0.000000 3.377929 6.427279 6.452064 3.413002 3.672581 5.898305 4.999588 3.026136 6.456085 6.695837 6.022677 7.169157 7.866589 0.977170 1.538278 0.000000 5.428707 3.081570 5.447046 4.280952 3.543303 4.292917 4.104397 4.799846 4.579488 2.727616 3.149969 6.079914 5.813500 7.406937 7.054834 7.093633 0.000000 5.897958 3.736278 5.725652 5.123896 4.327694 5.138681 4.994363 5.565762 5.461248 3.176919 3.558595 6.365922 6.016840 7.990163 7.549111 7.745771 0.964935 0.000000 5.700431 2.189987 4.540488 3.981524 3.354728 3.634167 3.568259 4.359856 4.044836 1.743948 2.247757 5.125866 4.844152 7.138452 6.848057 6.900330 0.988492 1.553539 0.000000 7.484331 5.180865 4.377213 4.440091 5.174356 4.306068 4.212608 3.666343 4.942957 5.710275 5.204775 4.376521 5.185669 4.842619 5.474723 4.998674 7.768561 8.471741 7.020837 0.000000 8.132609 5.838226 4.498042 5.282337 5.951640 5.135765 5.089688 4.443075 5.806311 6.275034 5.710290 4.399666 5.269608 5.217345 5.829709 5.524007 8.458837 9.104720 7.673796 0.964975 0.000000 7.626828 4.442081 3.768463 4.316318 4.997012 3.650317 3.744079 3.618807 4.313976 4.989243 4.575672 3.660944 4.388382 5.395848 5.920568 5.505756 7.215693 7.902606 6.408745 0.988481 1.552497 0.000000 2.800138 3.894274 5.263863 2.777962 1.794262 4.504923 3.781963 3.174819 5.022679 3.733979 3.416584 6.129645 6.286225 4.913754 4.460534 4.594751 2.759259 3.267135 2.924776 6.698873 7.375161 6.478645 0.000000 3.681480 3.481367 5.267419 3.198304 2.261065 4.328445 3.764642 3.684526 4.774379 3.243690 3.156672 6.074227 6.081300 5.819360 5.400225 5.495352 1.786596 2.324043 2.089137 7.077222 7.769119 6.728082 0.982840 0.000000 3.061911 4.061377 4.788509 3.227260 2.300811 4.887068 4.220302 3.341833 5.535992 3.725452 3.210202 5.714423 5.903413 4.732156 4.161319 4.607901 3.144045 3.454614 3.152690 6.624914 7.198928 6.419379 0.979302 1.564246 0.000000 4.972542 4.326776 3.640341 2.734379 3.117703 4.038011 3.461945 1.748831 4.866486 4.576439 3.810825 4.245132 5.004038 2.763100 3.067185 2.986943 6.030540 6.656289 5.450927 2.750233 3.247307 2.945907 4.332590 4.915545 4.120069 0.000000 4.553020 5.164358 4.494825 3.041875 3.383288 4.823494 4.131236 2.148846 5.589596 5.386444 4.601728 5.142346 5.917141 1.796930 2.204574 2.145022 6.541879 7.156357 6.071067 3.308338 3.734762 3.716307 4.491226 5.221012 4.269961 0.983235 0.000000 5.837787 4.591478 3.793193 3.242366 3.815201 4.045300 3.618576 2.301254 4.830880 4.961540 4.274771 4.190625 5.009923 3.304537 3.800655 3.519299 6.675443 7.338816 6.025659 1.782799 2.307332 2.125116 5.191811 5.705836 5.037112 0.982817 1.596955 0.000000 5.497880 3.164261 1.808435 3.658982 3.382716 4.113107 3.849497 3.081926 5.053690 2.804738 1.824734 2.770726 3.196525 4.817383 4.571786 5.080453 4.503705 4.826570 3.782497 4.597946 4.918021 4.227657 3.647265 3.843072 3.078482 2.746254 3.418109 3.348033 0.000000 5.155045 3.391082 2.259157 3.102681 3.029070 3.884853 3.491071 2.348975 4.827116 3.301382 2.378574 3.105257 3.715105 3.984498 3.875687 4.247383 4.942944 5.403610 4.266057 3.816356 4.190376 3.588975 3.687628 4.060789 3.235417 1.764219 2.470769 2.411385 0.982268 0.000000 4.960320 3.744119 2.661194 3.869029 3.386141 4.771473 4.379289 3.380607 5.672009 3.264683 2.324204 3.640365 3.991006 4.679335 4.243966 4.964352 4.381229 4.596700 3.824631 5.361626 5.679410 5.090806 3.217894 3.506085 2.458040 3.146443 3.588126 3.919931 0.977903 1.553293 0.000000 2.735397 6.693876 6.240353 4.612567 4.160483 7.010532 6.174544 4.287263 7.724843 6.508925 5.715988 7.168528 7.714357 2.826912 1.860424 3.107818 6.423310 6.720906 6.376300 6.832195 7.192323 7.084833 3.797735 4.721536 3.294209 4.144831 3.567829 5.058692 4.533200 4.191842 3.850690 0.000000 1.755452 6.541519 6.589300 4.234198 3.725393 6.771545 5.881045 4.114220 7.397183 6.418690 5.728308 7.520262 8.010202 3.028454 2.186289 2.988915 6.010845 6.362797 6.081348 7.052425 7.527189 7.271425 3.286647 4.243354 3.005193 4.366470 3.821056 5.290356 4.820567 4.472500 4.165082 0.989525 0.000000 3.228670 7.623600 7.041869 5.554465 5.091138 7.974935 7.135760 5.240673 8.684053 7.395588 6.596755 7.971355 8.519647 3.410196 2.451098 3.747517 7.193822 7.419678 7.201592 7.656293 7.959795 7.955150 4.593513 5.496470 4.071593 5.018769 4.379834 5.900855 5.365466 5.070073 4.628762 0.965402 1.561272 0.000000 2.811046 6.080488 7.049804 2.758978 3.047369 5.346814 4.377821 2.951980 5.671338 6.479321 6.037886 7.752866 8.303308 2.828856 3.114467 1.871764 6.390054 7.147468 6.364791 5.669714 6.412463 5.999013 4.079989 4.873010 4.487409 3.861145 3.378266 4.367042 5.639351 4.908358 5.551236 4.032681 3.454610 4.721082 0.000000 3.015732 5.125353 6.300397 1.796290 2.203610 4.369827 3.396760 2.117062 4.709754 5.570664 5.183147 6.975297 7.477885 3.101616 3.369771 2.266628 5.615532 6.418644 5.521474 5.115044 5.920387 5.313721 3.517383 4.215999 3.986020 3.339390 3.096445 3.842392 4.961738 4.259843 4.972793 4.201253 3.664083 5.015772 0.984848 0.000000 3.501553 6.606079 7.796770 3.301429 3.710065 5.661551 4.727221 3.606622 5.842521 7.098607 6.742246 8.444266 8.985266 3.573828 3.972729 2.599283 6.946973 7.751392 6.956414 6.040029 6.820560 6.396248 4.817406 5.532501 5.327093 4.580808 4.132053 4.948313 6.472904 5.724659 6.445253 4.949623 4.335957 5.584378 0.964854 1.562107 0.000000 3.974008 5.025479 4.459841 4.448800 3.716319 6.007836 5.425409 4.167520 6.808963 4.509350 3.728916 5.437599 5.729186 4.645412 3.902396 4.891957 4.569541 4.631816 4.388902 6.762526 7.114210 6.638554 2.807855 3.305502 1.837852 4.176610 4.232159 5.109670 2.775979 3.071932 1.815678 2.746624 3.020808 3.348750 5.425780 5.077170 6.366300 0.000000 4.503989 5.673364 5.030116 5.348150 4.558975 6.809883 6.270682 5.116378 7.594547 5.043611 4.329518 5.988521 6.191178 5.468391 4.656884 5.740772 4.863273 4.736163 4.773787 7.665765 7.975998 7.516447 3.395425 3.759568 2.444674 5.115798 5.158168 6.035557 3.493200 3.928735 2.519944 3.253425 3.546151 3.634242 6.261110 5.954753 7.195636 0.964836 0.000000 3.434995 5.633157 5.039589 4.455356 3.797719 6.374945 5.685740 4.131831 7.160829 5.239428 4.432698 6.012076 6.417201 3.939712 3.102730 4.227928 5.242925 5.391207 5.118488 6.742760 7.087290 6.760661 3.045278 3.759586 2.197612 4.043154 3.869534 5.004886 3.310072 3.334733 2.430812 1.779545 2.180221 2.375936 4.920906 4.735311 5.876691 0.984538 1.562067 0.000000 7.995912 3.288845 3.125276 4.457198 4.968795 2.809752 3.312521 3.986842 3.470864 3.849117 3.695559 2.811770 3.224329 6.507509 6.857891 6.539360 6.322001 6.957573 5.427419 2.731521 3.171036 1.746753 6.267489 6.259451 6.247432 3.806524 4.748007 3.323864 3.975767 3.696387 4.931319 7.677348 7.791769 8.595104 6.741487 5.893936 7.166351 6.627206 7.423108 6.987681 0.000000 7.379537 2.538193 3.327079 3.732057 4.239754 1.832404 2.399548 3.433323 2.520287 3.258268 3.229348 3.231707 3.517539 6.303395 6.620809 6.208571 5.544552 6.246954 4.696406 3.107084 3.752970 2.217050 5.575858 5.516573 5.674563 3.681170 4.612949 3.361790 3.817235 3.543668 4.711583 7.358881 7.358262 8.305140 6.171166 5.267261 6.567497 6.300616 7.112287 6.672900 0.978059 0.000000 0.978254 6.242127 7.208273 3.318931 3.012073 6.012034 5.036374 3.615103 6.402210 6.396431 5.935063 8.050274 8.498607 3.368912 3.077577 2.686402 5.721105 6.313812 5.901204 6.894492 7.580007 7.101601 3.130872 4.014860 3.491371 4.553864 4.086057 5.329995 5.535630 5.042121 5.146317 3.042507 2.162073 3.626468 1.850909 2.183987 2.530266 4.458423 5.122770 3.904993 7.597230 6.982316 0.000000 7.938070 3.127881 2.214805 4.642886 4.988126 3.206474 3.648956 4.102417 3.989914 3.448918 3.181226 1.831809 2.290258 6.510405 6.742837 6.645202 6.072793 6.602370 5.131718 3.146736 3.421308 2.229005 6.066372 6.036610 5.912082 3.748040 4.719274 3.415756 3.344767 3.243066 4.321532 7.392516 7.587096 8.285249 6.989462 6.151709 7.523585 6.093734 6.826084 6.532351 0.980768 1.559193 7.644618 0.000000 0.977502 5.515798 6.623986 3.291460 2.569409 5.707061 4.811221 3.674712 6.145181 5.488290 5.080432 7.516170 7.825368 4.216242 3.703299 3.747491 4.452236 4.929262 4.738081 7.239071 7.915981 7.258171 1.848784 2.705779 2.237483 4.729940 4.499886 5.615662 4.886647 4.654988 4.364216 3.002055 2.133241 3.643069 3.096690 2.981990 3.817629 3.479135 4.029331 3.166523 7.432312 6.771755 1.540125 7.338643 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9278,.4925,-.7625;-2.2984,1.7325,-.9081;-2.7436,.3361,2.0765;.3026,-.2187,-1.6353;.7116,.5753,-1.2196;-2.3022,.4159,-2.1873;-1.3449,.1893,-2.1102;.0507,-.7958,-.8753;-2.4718,.5827,-3.1223;-2.1386,2.3056,-.1318;-1.698,1.7074,.5095;-3.7011,.1309,2.0739;-4.1339,.9903,1.9969;2.3079,-2.7859,.5352;2.7224,-2.0643,1.0496;2.4788,-2.5365,-.394;-.2103,3.9932,-1.0665;-.1413,4.7522,-.4748;-.9483,3.4446,-.7038;-2.4411,-3.3964,-.1899;-2.7897,-3.8974,.5575;-3.0251,-2.6025,-.2659;1.5643,1.9657,-.4719;1.0233,2.7538,-.7004;1.5076,1.8779,.5018;-.2849,-1.8317,.4931;.5813,-2.2897,.5753;-.9746,-2.4996,.2829;-.984,.5303,1.7072;-.7311,-.3215,1.2884;-.1441,.9045,2.0401;3.4327,-.4902,1.7418;3.7172,-.126,.8668;4.2367,-.5724,2.2698;2.6272,-1.6497,-2.0357;1.7682,-1.1684,-2.0556;2.7626,-2.005,-2.9225;1.5692,1.452,2.2885;1.8845,2.1242,2.9047;2.275,.7675,2.2361;-3.9011,-1.1019,-.4453;-3.3695,-.5633,-1.0649;3.6029,-.2661,-1.2877;-3.839,-.6439,.4197;3.1822,1.1245,-.7766; 0.3286246 0.2326926 0.1933793 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.02D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 517 517 517 517 517 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22749074998 -1147.22749075 1 1.143317096486e+03 -5.605068941716e+03 1.867903927501e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT16808.500S Thu Jul 18 19:49:26 2024 -19.13098 -19.13092 -19.12940 -19.12826 -19.12405 -19.12086 -19.12052 -19.11785 -19.11767 -19.11720 -19.11685 -19.11676 -19.11502 -19.11254 -19.11244 -1.03075 -1.02449 -1.02166 -1.01765 -1.01586 -1.01366 -1.01272 -1.00975 -1.00690 -1.00337 -0.99945 -0.99405 -0.99275 -0.99167 -0.98765 -0.54876 -0.54433 -0.54136 -0.53969 -0.53753 -0.53708 -0.53285 -0.52794 -0.52738 -0.52645 -0.52590 -0.52266 -0.52135 -0.51850 -0.51552 -0.44303 -0.44055 -0.43334 -0.42140 -0.41660 -0.41020 -0.40704 -0.40079 -0.39845 -0.39247 -0.38863 -0.38311 -0.37790 -0.37632 -0.36238 -0.33306 -0.32863 -0.32816 -0.32672 -0.32624 -0.32422 -0.32333 -0.32285 -0.32127 -0.31867 -0.31811 -0.31608 -0.31425 -0.31379 -0.31174 -0.00055 0.02502 0.03377 0.03953 0.05651 0.05800 0.06839 0.07051 0.08596 0.09845 0.09876 0.10299 0.10710 0.11092 0.11869 0.12183 0.12522 0.13205 0.13395 0.13971 0.14144 0.15004 0.15155 0.15717 0.16133 0.16234 0.16466 0.17584 0.18015 0.18185 0.18682 0.18804 0.19277 0.19572 0.19752 0.20145 0.20793 0.21092 0.21497 0.22146 0.22775 0.23322 0.23523 0.23684 0.24122 0.24480 0.24787 0.25102 0.25582 0.25857 0.26584 0.26630 0.27016 0.27208 0.27279 0.27755 0.27907 0.28022 0.28455 0.28655 0.28859 0.29209 0.29490 0.29805 0.29974 0.30144 0.30807 0.31197 0.31818 0.32286 0.33504 0.34806 0.35781 0.36956 0.37794 0.39091 0.40135 0.40591 0.42020 0.44207 0.45227 0.46270 0.46739 0.47174 0.47652 0.48944 0.49981 0.50880 0.51461 0.52405 0.52548 0.53642 0.54497 0.54995 0.55345 0.56282 0.57087 0.57421 0.58042 0.58458 0.58980 0.59613 0.59864 0.60436 0.61690 0.62057 0.62931 0.63575 0.64469 0.64839 0.65168 0.66099 0.67377 0.68052 0.69224 0.70629 0.71205 0.72226 0.72592 0.75659 0.93717 0.94887 0.95655 0.96722 0.97376 0.97777 0.98081 0.98390 0.98922 0.99736 1.00223 1.01030 1.01251 1.01570 1.02492 1.03780 1.04424 1.04724 1.05643 1.05796 1.06067 1.06527 1.06847 1.07635 1.08218 1.08857 1.09050 1.09775 1.09961 1.10233 1.10866 1.11228 1.11942 1.12937 1.13494 1.14200 1.14370 1.16148 1.16829 1.17303 1.18304 1.19461 1.19993 1.20744 1.23295 1.24811 1.25537 1.26023 1.27760 1.28808 1.29322 1.29875 1.30187 1.30983 1.31721 1.32189 1.32838 1.33145 1.33947 1.34149 1.35475 1.35710 1.36634 1.37545 1.38269 1.38447 1.39682 1.40193 1.41260 1.41903 1.42332 1.42930 1.44396 1.45059 1.45630 1.46567 1.48274 1.48614 1.49349 1.49398 1.50360 1.50518 1.51750 1.55118 1.55187 1.56271 1.56577 1.58249 1.58692 1.59908 1.60265 1.60792 1.61691 1.62725 1.63483 1.64670 1.65719 1.66223 1.66585 1.67489 1.68208 1.69334 1.70111 1.70793 1.72368 1.73106 1.74115 1.75342 1.76369 1.77959 1.79039 1.79663 1.80377 1.80538 1.82827 1.84129 1.84810 1.86710 1.87694 1.93193 2.03161 2.03381 2.03684 2.04019 2.04582 2.05364 2.05862 2.18849 2.19519 2.20706 2.24962 2.27094 2.28431 2.29447 2.29969 2.31813 2.32440 2.33336 2.34800 2.36008 2.37538 2.38048 2.39628 2.42305 2.43371 2.43713 2.46275 2.48076 2.49906 2.52319 2.54604 2.56152 2.58145 2.59510 2.60824 2.61300 2.63474 2.68148 2.68579 2.69510 2.69900 2.70922 2.72346 2.73535 2.74536 2.75195 2.75551 2.76235 2.78022 2.78838 2.80247 2.81355 2.82831 2.83721 2.84742 2.85508 2.87029 2.87384 2.91814 2.95973 3.07229 3.07479 3.07863 3.08240 3.08388 3.09074 3.09689 3.09956 3.10463 3.11067 3.11572 3.12116 3.12266 3.12529 3.13139 3.13437 3.14044 3.14726 3.14864 3.15177 3.15766 3.16321 3.16800 3.17246 3.17565 3.17622 3.18737 3.19499 3.21395 3.21724 3.29655 3.30037 3.30355 3.31055 3.31291 3.31942 3.32686 3.33711 3.34259 3.35221 3.36039 3.36873 3.37692 3.38198 3.39944 3.69208 3.69360 3.70439 3.71212 3.72116 3.72841 3.73193 3.73501 3.74578 3.75313 3.75902 3.76970 3.77884 3.78846 3.80135 3.90323 3.90965 3.91621 3.92045 3.92334 3.93293 3.93550 3.93862 3.95002 3.95870 3.96348 3.97085 3.99118 4.00400 4.01205 5.01050 5.01336 5.01812 5.02053 5.03230 5.03489 5.03875 5.04507 5.05274 5.07181 5.07495 5.08190 5.10215 5.15239 5.26236 5.37657 5.38304 5.40047 5.40974 5.42936 5.43093 5.44097 5.45416 5.46395 5.48260 5.50008 5.51312 5.51862 5.54567 5.56915 5.65273 5.66071 5.66418 5.66930 5.67570 5.67687 5.69141 5.70059 5.71451 5.72937 5.74864 5.75304 5.77675 5.80915 5.82121 49.87463 49.87776 49.88972 49.91278 49.91747 49.91940 49.92720 49.93682 49.93710 49.94024 49.95208 49.96384 49.96999 49.97533 50.00003 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.709090 0.366943 0.380677 -0.795134 0.413347 -0.766561 0.401058 0.435240 0.348363 -0.717517 0.358320 -0.687589 0.298578 -0.727491 0.370116 0.365475 -0.751159 0.319033 0.406228 -0.757899 0.319340 0.421800 -0.873997 0.470661 0.402323 -0.920484 0.439382 0.451507 -0.823990 0.410388 0.424710 -0.751043 0.401617 0.350936 -0.751569 0.379049 0.362819 -0.749562 0.357904 0.392518 -0.775042 0.390582 0.367356 0.392563 0.359297 -0.00000 5.9368 4.1308 2.0499 7.5174 -118.6050 -108.5576 -84.5595 -3.9355 13.4439 16.2334 -14.6976 -4.6502 19.3479 -3.9355 13.4439 16.2334 90.9653 74.8424 -41.0472 -4.8564 17.7670 55.6244 56.3231 1.1072 60.3274 49.5631 -4232.6507 -2229.0661 -1064.6707 -263.5240 257.0692 191.2873 134.3647 191.4334 149.9245 -1085.8975 -661.1448 -583.3597 59.8884 -113.8137 -73.4393 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF142water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2274907 RMSD=2.302e-09 Dipole=-1.6252947,-2.4085257,-0.5518819 Quadrupole=-4.9836757,-7.3971474,12.3808231,-1.9599593,11.554463,13.019282 PG=C01 [X(H30O15)] 0 -0.6196847581 -3.766986301 1.3103607698 0 -1.7289878198 2.4271209126 0.4575844331 0 -0.1483488611 2.4053137313 -2.4676511759 0 0.1179486187 -0.0617202366 1.6805225283 0 -0.6587789104 -0.517707409 1.2813703307 0 -0.4909568346 2.6041458568 1.8013640316 0 -0.2812712802 1.6432316856 1.8806569422 0 0.7445127051 0.066853139 0.9289766689 0 -0.7092764388 2.9131029691 2.6888557018 0 -2.2583246451 2.1609927812 -0.3205922998 0 -1.6328902037 1.6222737009 -0.8515243163 0 0.0773835205 3.3498373901 -2.5937275121 0 -0.7754048374 3.800327974 -2.6350037903 0 2.7649098038 -2.4005205273 -0.0065058916 0 2.0661207934 -2.877617928 -0.4978044306 0 2.4569738376 -2.4281219915 0.9204643624 0 -4.0404274737 0.4151650619 0.782170338 0 -4.7643390069 0.2687487753 0.1611918629 0 -3.4552308756 1.08385308 0.3491378991 0 3.4353776111 2.3951763626 0.0456722787 0 3.9874528491 2.6221901967 -0.712519027 0 2.651354981 2.9941259138 -0.0148416927 0 -2.0206757938 -1.4541852788 0.5830720025 0 -2.8088584278 -0.8750620968 0.679812253 0 -1.874010724 -1.5440915028 -0.3810015542 0 1.8670767353 0.1817568576 -0.4070839156 0 2.3099542691 -0.6928607749 -0.3318823953 0 2.5363037637 0.8863375353 -0.2600137268 0 -0.4027292625 0.7228577685 -1.8552213572 0 0.4168867672 0.5241361531 -1.351645018 0 -0.7748567028 -0.1523183453 -2.0829965995 0 0.5207996969 -3.6626398031 -1.1737493633 0 0.0990482082 -3.8090552058 -0.2906595483 0 0.616467624 -4.5372513214 -1.5711198953 0 1.4712007042 -2.3191857369 2.5078785451 0 1.0084941309 -1.4606721054 2.3708270362 0 1.7700746429 -2.3257509865 3.4252519406 0 -1.3440850358 -1.8762614003 -2.1091629707 0 -1.9852861128 -2.2709880005 -2.7124543297 0 -0.6796445145 -2.575144627 -1.9106804364 0 1.1624266711 3.9063684931 -0.0601524919 0 0.5763850619 3.4799088699 0.5965715703 0 0.113396417 -3.3773768921 1.8278327252 0 0.7553445744 3.7222388198 -0.9332430827 0 -1.2348062634 -3.0194533212 1.1749727939 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6197,-3.767,1.3104;-1.729,2.4271,.4576;-.1483,2.4053,-2.4677;.1179,-.0617,1.6805;-.6588,-.5177,1.2814;-.491,2.6041,1.8014;-.2813,1.6432,1.8807;.7445,.0669,.929;-.7093,2.9131,2.6889;-2.2583,2.161,-.3206;-1.6329,1.6223,-.8515;.0774,3.3498,-2.5937;-.7754,3.8003,-2.635;2.7649,-2.4005,-.0065;2.0661,-2.8776,-.4978;2.457,-2.4281,.9205;-4.0404,.4152,.7822;-4.7643,.2687,.1612;-3.4552,1.0839,.3491;3.4354,2.3952,.0457;3.9875,2.6222,-.7125;2.6514,2.9941,-.0148;-2.0207,-1.4542,.5831;-2.8089,-.8751,.6798;-1.874,-1.5441,-.381;1.8671,.1818,-.4071;2.31,-.6929,-.3319;2.5363,.8863,-.26;-.4027,.7229,-1.8552;.4169,.5241,-1.3516;-.7749,-.1523,-2.083;.5208,-3.6626,-1.1737;.099,-3.8091,-.2907;.6165,-4.5373,-1.5711;1.4712,-2.3192,2.5079;1.0085,-1.4607,2.3708;1.7701,-2.3258,3.4253;-1.3441,-1.8763,-2.1092;-1.9853,-2.271,-2.7125;-.6796,-2.5751,-1.9107;1.1624,3.9064,-.0602;.5764,3.4799,.5966;.1134,-3.3774,1.8278;.7553,3.7222,-.9332;-1.2348,-3.0195,1.175; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF142/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua/ CONF142 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1446.6546313009 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0490254321 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.350177 0.000000 7.252091 3.325041 0.000000 3.796066 3.331829 4.833686 0.000000 3.249643 3.239751 4.781187 0.985166 0.000000 6.391321 1.835702 4.287354 2.737190 3.169310 0.000000 5.450708 2.176121 4.416585 1.762467 2.274052 0.986718 0.000000 4.087152 3.451272 4.219322 0.986881 1.560487 2.953862 2.107818 0.000000 6.821427 2.500912 5.211723 3.248170 3.708642 0.964759 1.564911 3.648536 0.000000 6.362868 0.978049 3.020191 3.819894 3.507173 2.796904 3.003717 3.868317 3.467275 0.000000 5.894443 1.539734 2.329996 3.508922 3.174532 3.050558 3.048299 3.352844 3.879896 0.981466 0.000000 8.147207 3.663999 0.979273 5.468966 5.524149 4.493984 4.802213 4.861326 5.358662 3.469298 2.990783 0.000000 8.535479 3.515554 1.538594 5.859801 5.830696 4.603599 5.028760 5.380608 5.397687 3.200464 2.942788 0.965346 0.000000 3.880315 6.611854 6.135174 3.914391 4.114031 6.238249 5.403012 3.323412 6.897067 6.792565 6.019765 6.854424 7.608768 0.000000 3.357676 6.592107 6.057519 4.058296 4.019915 6.471055 5.621869 3.528776 7.168688 6.642276 5.835823 6.865069 7.565504 0.978418 0.000000 3.377929 6.427279 6.452064 3.413002 3.672581 5.898305 4.999588 3.026136 6.456085 6.695837 6.022677 7.169157 7.866589 0.977170 1.538278 0.000000 5.428707 3.081570 5.447046 4.280952 3.543303 4.292917 4.104397 4.799846 4.579488 2.727616 3.149969 6.079914 5.813500 7.406937 7.054834 7.093633 0.000000 5.897958 3.736278 5.725652 5.123896 4.327694 5.138681 4.994363 5.565762 5.461248 3.176919 3.558595 6.365922 6.016840 7.990163 7.549111 7.745771 0.964935 0.000000 5.700431 2.189987 4.540488 3.981524 3.354728 3.634167 3.568259 4.359856 4.044836 1.743948 2.247757 5.125866 4.844152 7.138452 6.848057 6.900330 0.988492 1.553539 0.000000 7.484331 5.180865 4.377213 4.440091 5.174356 4.306068 4.212608 3.666343 4.942957 5.710275 5.204775 4.376521 5.185669 4.842619 5.474723 4.998674 7.768561 8.471741 7.020837 0.000000 8.132609 5.838226 4.498042 5.282337 5.951640 5.135765 5.089688 4.443075 5.806311 6.275034 5.710290 4.399666 5.269608 5.217345 5.829709 5.524007 8.458837 9.104720 7.673796 0.964975 0.000000 7.626828 4.442081 3.768463 4.316318 4.997012 3.650317 3.744079 3.618807 4.313976 4.989243 4.575672 3.660944 4.388382 5.395848 5.920568 5.505756 7.215693 7.902606 6.408745 0.988481 1.552497 0.000000 2.800138 3.894274 5.263863 2.777962 1.794262 4.504923 3.781963 3.174819 5.022679 3.733979 3.416584 6.129645 6.286225 4.913754 4.460534 4.594751 2.759259 3.267135 2.924776 6.698873 7.375161 6.478645 0.000000 3.681480 3.481367 5.267419 3.198304 2.261065 4.328445 3.764642 3.684526 4.774379 3.243690 3.156672 6.074227 6.081300 5.819360 5.400225 5.495352 1.786596 2.324043 2.089137 7.077222 7.769119 6.728082 0.982840 0.000000 3.061911 4.061377 4.788509 3.227260 2.300811 4.887068 4.220302 3.341833 5.535992 3.725452 3.210202 5.714423 5.903413 4.732156 4.161319 4.607901 3.144045 3.454614 3.152690 6.624914 7.198928 6.419379 0.979302 1.564246 0.000000 4.972542 4.326776 3.640341 2.734379 3.117703 4.038011 3.461945 1.748831 4.866486 4.576439 3.810825 4.245132 5.004038 2.763100 3.067185 2.986943 6.030540 6.656289 5.450927 2.750233 3.247307 2.945907 4.332590 4.915545 4.120069 0.000000 4.553020 5.164358 4.494825 3.041875 3.383288 4.823494 4.131236 2.148846 5.589596 5.386444 4.601728 5.142346 5.917141 1.796930 2.204574 2.145022 6.541879 7.156357 6.071067 3.308338 3.734762 3.716307 4.491226 5.221012 4.269961 0.983235 0.000000 5.837787 4.591478 3.793193 3.242366 3.815201 4.045300 3.618576 2.301254 4.830880 4.961540 4.274771 4.190625 5.009923 3.304537 3.800655 3.519299 6.675443 7.338816 6.025659 1.782799 2.307332 2.125116 5.191811 5.705836 5.037112 0.982817 1.596955 0.000000 5.497880 3.164261 1.808435 3.658982 3.382716 4.113107 3.849497 3.081926 5.053690 2.804738 1.824734 2.770726 3.196525 4.817383 4.571786 5.080453 4.503705 4.826570 3.782497 4.597946 4.918021 4.227657 3.647265 3.843072 3.078482 2.746254 3.418109 3.348033 0.000000 5.155045 3.391082 2.259157 3.102681 3.029070 3.884853 3.491071 2.348975 4.827116 3.301382 2.378574 3.105257 3.715105 3.984498 3.875687 4.247383 4.942944 5.403610 4.266057 3.816356 4.190376 3.588975 3.687628 4.060789 3.235417 1.764219 2.470769 2.411385 0.982268 0.000000 4.960320 3.744119 2.661194 3.869029 3.386141 4.771473 4.379289 3.380607 5.672009 3.264683 2.324204 3.640365 3.991006 4.679335 4.243966 4.964352 4.381229 4.596700 3.824631 5.361626 5.679410 5.090806 3.217894 3.506085 2.458040 3.146443 3.588126 3.919931 0.977903 1.553293 0.000000 2.735397 6.693876 6.240353 4.612567 4.160483 7.010532 6.174544 4.287263 7.724843 6.508925 5.715988 7.168528 7.714357 2.826912 1.860424 3.107818 6.423310 6.720906 6.376300 6.832195 7.192323 7.084833 3.797735 4.721536 3.294209 4.144831 3.567829 5.058692 4.533200 4.191842 3.850690 0.000000 1.755452 6.541519 6.589300 4.234198 3.725393 6.771545 5.881045 4.114220 7.397183 6.418690 5.728308 7.520262 8.010202 3.028454 2.186289 2.988915 6.010845 6.362797 6.081348 7.052425 7.527189 7.271425 3.286647 4.243354 3.005193 4.366470 3.821056 5.290356 4.820567 4.472500 4.165082 0.989525 0.000000 3.228670 7.623600 7.041869 5.554465 5.091138 7.974935 7.135760 5.240673 8.684053 7.395588 6.596755 7.971355 8.519647 3.410196 2.451098 3.747517 7.193822 7.419678 7.201592 7.656293 7.959795 7.955150 4.593513 5.496470 4.071593 5.018769 4.379834 5.900855 5.365466 5.070073 4.628762 0.965402 1.561272 0.000000 2.811046 6.080488 7.049804 2.758978 3.047369 5.346814 4.377821 2.951980 5.671338 6.479321 6.037886 7.752866 8.303308 2.828856 3.114467 1.871764 6.390054 7.147468 6.364791 5.669714 6.412463 5.999013 4.079989 4.873010 4.487409 3.861145 3.378266 4.367042 5.639351 4.908358 5.551236 4.032681 3.454610 4.721082 0.000000 3.015732 5.125353 6.300397 1.796290 2.203610 4.369827 3.396760 2.117062 4.709754 5.570664 5.183147 6.975297 7.477885 3.101616 3.369771 2.266628 5.615532 6.418644 5.521474 5.115044 5.920387 5.313721 3.517383 4.215999 3.986020 3.339390 3.096445 3.842392 4.961738 4.259843 4.972793 4.201253 3.664083 5.015772 0.984848 0.000000 3.501553 6.606079 7.796770 3.301429 3.710065 5.661551 4.727221 3.606622 5.842521 7.098607 6.742246 8.444266 8.985266 3.573828 3.972729 2.599283 6.946973 7.751392 6.956414 6.040029 6.820560 6.396248 4.817406 5.532501 5.327093 4.580808 4.132053 4.948313 6.472904 5.724659 6.445253 4.949623 4.335957 5.584378 0.964854 1.562107 0.000000 3.974008 5.025479 4.459841 4.448800 3.716319 6.007836 5.425409 4.167520 6.808963 4.509350 3.728916 5.437599 5.729186 4.645412 3.902396 4.891957 4.569541 4.631816 4.388902 6.762526 7.114210 6.638554 2.807855 3.305502 1.837852 4.176610 4.232159 5.109670 2.775979 3.071932 1.815678 2.746624 3.020808 3.348750 5.425780 5.077170 6.366300 0.000000 4.503989 5.673364 5.030116 5.348150 4.558975 6.809883 6.270682 5.116378 7.594547 5.043611 4.329518 5.988521 6.191178 5.468391 4.656884 5.740772 4.863273 4.736163 4.773787 7.665765 7.975998 7.516447 3.395425 3.759568 2.444674 5.115798 5.158168 6.035557 3.493200 3.928735 2.519944 3.253425 3.546151 3.634242 6.261110 5.954753 7.195636 0.964836 0.000000 3.434995 5.633157 5.039589 4.455356 3.797719 6.374945 5.685740 4.131831 7.160829 5.239428 4.432698 6.012076 6.417201 3.939712 3.102730 4.227928 5.242925 5.391207 5.118488 6.742760 7.087290 6.760661 3.045278 3.759586 2.197612 4.043154 3.869534 5.004886 3.310072 3.334733 2.430812 1.779545 2.180221 2.375936 4.920906 4.735311 5.876691 0.984538 1.562067 0.000000 7.995912 3.288845 3.125276 4.457198 4.968795 2.809752 3.312521 3.986842 3.470864 3.849117 3.695559 2.811770 3.224329 6.507509 6.857891 6.539360 6.322001 6.957573 5.427419 2.731521 3.171036 1.746753 6.267489 6.259451 6.247432 3.806524 4.748007 3.323864 3.975767 3.696387 4.931319 7.677348 7.791769 8.595104 6.741487 5.893936 7.166351 6.627206 7.423108 6.987681 0.000000 7.379537 2.538193 3.327079 3.732057 4.239754 1.832404 2.399548 3.433323 2.520287 3.258268 3.229348 3.231707 3.517539 6.303395 6.620809 6.208571 5.544552 6.246954 4.696406 3.107084 3.752970 2.217050 5.575858 5.516573 5.674563 3.681170 4.612949 3.361790 3.817235 3.543668 4.711583 7.358881 7.358262 8.305140 6.171166 5.267261 6.567497 6.300616 7.112287 6.672900 0.978059 0.000000 0.978254 6.242127 7.208273 3.318931 3.012073 6.012034 5.036374 3.615103 6.402210 6.396431 5.935063 8.050274 8.498607 3.368912 3.077577 2.686402 5.721105 6.313812 5.901204 6.894492 7.580007 7.101601 3.130872 4.014860 3.491371 4.553864 4.086057 5.329995 5.535630 5.042121 5.146317 3.042507 2.162073 3.626468 1.850909 2.183987 2.530266 4.458423 5.122770 3.904993 7.597230 6.982316 0.000000 7.938070 3.127881 2.214805 4.642886 4.988126 3.206474 3.648956 4.102417 3.989914 3.448918 3.181226 1.831809 2.290258 6.510405 6.742837 6.645202 6.072793 6.602370 5.131718 3.146736 3.421308 2.229005 6.066372 6.036610 5.912082 3.748040 4.719274 3.415756 3.344767 3.243066 4.321532 7.392516 7.587096 8.285249 6.989462 6.151709 7.523585 6.093734 6.826084 6.532351 0.980768 1.559193 7.644618 0.000000 0.977502 5.515798 6.623986 3.291460 2.569409 5.707061 4.811221 3.674712 6.145181 5.488290 5.080432 7.516170 7.825368 4.216242 3.703299 3.747491 4.452236 4.929262 4.738081 7.239071 7.915981 7.258171 1.848784 2.705779 2.237483 4.729940 4.499886 5.615662 4.886647 4.654988 4.364216 3.002055 2.133241 3.643069 3.096690 2.981990 3.817629 3.479135 4.029331 3.166523 7.432312 6.771755 1.540125 7.338643 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9278,.4925,-.7625;-2.2984,1.7325,-.9081;-2.7436,.3361,2.0765;.3026,-.2187,-1.6353;.7116,.5753,-1.2196;-2.3022,.4159,-2.1873;-1.3449,.1893,-2.1102;.0507,-.7958,-.8753;-2.4718,.5827,-3.1223;-2.1386,2.3056,-.1318;-1.698,1.7074,.5095;-3.7011,.1309,2.0739;-4.1339,.9903,1.9969;2.3079,-2.7859,.5352;2.7224,-2.0643,1.0496;2.4788,-2.5365,-.394;-.2103,3.9932,-1.0665;-.1413,4.7522,-.4748;-.9483,3.4446,-.7038;-2.4411,-3.3964,-.1899;-2.7897,-3.8974,.5575;-3.0251,-2.6025,-.2659;1.5643,1.9657,-.4719;1.0233,2.7538,-.7004;1.5076,1.8779,.5018;-.2849,-1.8317,.4931;.5813,-2.2897,.5753;-.9746,-2.4996,.2829;-.984,.5303,1.7072;-.7311,-.3215,1.2884;-.1441,.9045,2.0401;3.4327,-.4902,1.7418;3.7172,-.126,.8668;4.2367,-.5724,2.2698;2.6272,-1.6497,-2.0357;1.7682,-1.1684,-2.0556;2.7626,-2.005,-2.9225;1.5692,1.452,2.2885;1.8845,2.1242,2.9047;2.275,.7675,2.2361;-3.9011,-1.1019,-.4453;-3.3695,-.5633,-1.0649;3.6029,-.2661,-1.2877;-3.839,-.6439,.4197;3.1822,1.1245,-.7766; 0.3286246 0.2326926 0.1933793 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 5.73D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 919 910 916 916 919 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23931493916 -1147.26728859869 -0.027973659531 -1147.26739905656 -0.000110457871 -1147.26741863892 -0.000019582356 -1147.26742921995 -0.000010581034 -1147.26742930270 -0.000000082754 -1147.26742932860 -0.000000025892 -1147.26742932887 -0.000000000272 -1147.26742932904 -0.000000000170 -1147.26742933 9 1.143213756764e+03 -5.605396463059e+03 1.868294849987e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT4126.100S Thu Jul 18 19:53:47 2024 -19.13078 -19.13053 -19.12910 -19.12805 -19.12391 -19.12063 -19.12035 -19.11762 -19.11739 -19.11684 -19.11681 -19.11669 -19.11502 -19.11242 -19.11227 -1.02986 -1.02359 -1.02076 -1.01668 -1.01497 -1.01265 -1.01172 -1.00879 -1.00589 -1.00239 -0.99842 -0.99309 -0.99173 -0.99068 -0.98667 -0.54778 -0.54333 -0.54038 -0.53865 -0.53648 -0.53596 -0.53180 -0.52690 -0.52631 -0.52543 -0.52486 -0.52162 -0.52035 -0.51749 -0.51450 -0.44295 -0.44058 -0.43337 -0.42149 -0.41667 -0.41023 -0.40721 -0.40090 -0.39860 -0.39253 -0.38881 -0.38324 -0.37796 -0.37652 -0.36251 -0.33334 -0.32890 -0.32841 -0.32690 -0.32650 -0.32447 -0.32345 -0.32304 -0.32148 -0.31886 -0.31829 -0.31630 -0.31450 -0.31400 -0.31201 -0.00144 0.02386 0.03244 0.03791 0.05484 0.05620 0.06658 0.06940 0.08444 0.09725 0.09772 0.10204 0.10593 0.10945 0.11750 0.12063 0.12399 0.13066 0.13178 0.13876 0.13999 0.14841 0.14991 0.15478 0.15977 0.16046 0.16280 0.17383 0.17710 0.17963 0.18468 0.18497 0.19028 0.19305 0.19472 0.19847 0.20488 0.20772 0.21091 0.21749 0.22296 0.22916 0.23146 0.23271 0.23787 0.24041 0.24458 0.24723 0.24929 0.25551 0.26039 0.26242 0.26666 0.26697 0.27020 0.27379 0.27482 0.27645 0.27971 0.28157 0.28496 0.28722 0.29130 0.29361 0.29521 0.29640 0.30469 0.30527 0.31014 0.31186 0.32161 0.32904 0.35074 0.35706 0.36315 0.37736 0.38281 0.39227 0.40272 0.42350 0.43239 0.43817 0.44266 0.45397 0.45828 0.46138 0.46273 0.47152 0.48819 0.49261 0.50008 0.50262 0.51068 0.51467 0.51868 0.52398 0.52766 0.53711 0.54489 0.54785 0.55208 0.55724 0.55905 0.56068 0.56699 0.56881 0.57093 0.57892 0.58191 0.58640 0.59247 0.60109 0.60512 0.61926 0.62691 0.63087 0.63459 0.64105 0.64959 0.65358 0.66185 0.66885 0.67137 0.67307 0.68487 0.69280 0.69617 0.69945 0.70445 0.71459 0.71637 0.72493 0.73418 0.74058 0.74644 0.75106 0.75697 0.76575 0.77149 0.78044 0.78662 0.79707 0.79955 0.80446 0.80870 0.81385 0.82013 0.82668 0.83595 0.83849 0.84476 0.85045 0.85180 0.85702 0.86151 0.86712 0.87030 0.87753 0.88159 0.88766 0.89345 0.89708 0.89871 0.90388 0.90885 0.91542 0.92003 0.92771 0.93165 0.93364 0.93898 0.94177 0.94297 0.94509 0.95427 0.96532 0.96974 0.97461 0.97613 0.97777 0.98415 0.98639 0.99967 1.00379 1.00965 1.01157 1.01992 1.02093 1.02399 1.02507 1.02823 1.03127 1.03818 1.04535 1.04777 1.05034 1.05406 1.05735 1.06737 1.06936 1.07152 1.07236 1.07731 1.08268 1.08982 1.09596 1.10292 1.10788 1.11378 1.12129 1.13004 1.13340 1.13545 1.14503 1.14738 1.15222 1.15495 1.16176 1.16581 1.17323 1.17975 1.18657 1.18811 1.19502 1.19995 1.20300 1.20905 1.21277 1.22956 1.23762 1.24407 1.24503 1.25061 1.25523 1.26332 1.26888 1.27846 1.27963 1.28377 1.28468 1.28611 1.29523 1.30475 1.31319 1.31820 1.32164 1.32597 1.34303 1.35118 1.35746 1.36606 1.36972 1.37589 1.38876 1.39204 1.39685 1.40282 1.41070 1.41352 1.42103 1.42495 1.43686 1.43960 1.44778 1.45531 1.46534 1.47868 1.48146 1.48251 1.50361 1.51235 1.51534 1.51709 1.53102 1.53435 1.54560 1.55368 1.55834 1.56552 1.56869 1.57529 1.57934 1.58138 1.59431 1.60044 1.61142 1.61593 1.63653 1.64334 1.64955 1.66370 1.67022 1.67717 1.68866 1.69201 1.70998 1.71717 1.72475 1.73707 1.74580 1.75621 1.76315 1.78837 1.80296 1.80390 1.82826 1.84500 1.86089 1.87502 1.88978 1.91028 1.91491 1.94505 1.94970 1.97079 1.98093 2.02486 2.03179 2.04419 2.07092 2.09042 2.10309 2.11752 2.13373 2.14814 2.16169 2.18563 2.19421 2.21362 2.22171 2.23412 2.24192 2.26863 2.27245 2.29021 2.30661 2.31819 2.32923 2.33942 2.34382 2.36085 2.37685 2.39028 2.40641 2.47206 2.70886 2.71033 2.72863 2.73693 2.74009 2.74764 2.75946 2.76296 2.77734 2.78501 2.79148 2.80088 2.80810 2.82764 2.83146 2.85415 2.85962 2.86399 2.88601 2.89450 2.91408 2.94792 2.95931 2.98386 3.00504 3.02078 3.03501 3.05581 3.05954 3.10624 3.11102 3.13966 3.15257 3.16276 3.17262 3.17898 3.18213 3.19261 3.20403 3.22336 3.23182 3.23335 3.24052 3.24903 3.26424 3.27153 3.28082 3.28955 3.29359 3.29895 3.30974 3.31205 3.32022 3.32909 3.34311 3.35112 3.35815 3.35896 3.37033 3.37903 3.37998 3.38548 3.39752 3.40264 3.40897 3.41483 3.42198 3.42840 3.42983 3.43814 3.45211 3.45486 3.46078 3.46386 3.47486 3.48011 3.48270 3.48782 3.49595 3.50318 3.50981 3.51270 3.52634 3.53039 3.53863 3.53912 3.55256 3.55559 3.56236 3.56838 3.57054 3.57694 3.57968 3.59421 3.59993 3.61400 3.61487 3.62719 3.63856 3.64567 3.66057 3.66395 3.67565 3.68784 3.75677 3.80547 3.81666 3.83581 3.84298 3.84877 3.85662 3.88642 3.93388 3.94203 3.94776 3.95396 3.97357 3.97995 4.00723 4.02512 4.03388 4.03699 4.04861 4.05904 4.06555 4.07628 4.09557 4.10677 4.12201 4.12694 4.13946 4.14963 4.15619 4.16001 4.16389 4.17585 4.18522 4.19278 4.19722 4.21106 4.22166 4.23298 4.23915 4.24767 4.26417 4.26960 4.28381 4.29107 4.31481 4.32335 4.34188 4.34734 4.35582 4.36045 4.36469 4.36497 4.37233 4.39609 4.40188 4.40756 4.43035 4.44006 4.47425 4.49213 4.51591 4.63664 4.64570 4.64861 4.65099 4.65352 4.66308 4.66776 4.72804 4.73979 4.74831 4.75896 4.76961 4.78779 4.79610 4.81877 4.83986 4.84958 4.86112 4.87100 4.88393 4.88743 4.89562 4.90090 4.91469 4.92446 4.93191 4.93967 4.96159 4.96915 4.97675 5.02455 5.02767 5.03685 5.04181 5.05019 5.05784 5.06401 5.07797 5.12439 5.16010 5.16108 5.16195 5.17170 5.17447 5.18347 5.18794 5.20255 5.20660 5.21124 5.21662 5.22231 5.22947 5.24901 5.25204 5.26065 5.26542 5.26997 5.27746 5.28099 5.28622 5.29511 5.29856 5.30057 5.31523 5.32128 5.32834 5.33894 5.34531 5.34796 5.35208 5.35446 5.36332 5.36772 5.37299 5.37360 5.38239 5.38860 5.39258 5.39677 5.40371 5.40991 5.41366 5.42001 5.42838 5.43224 5.44255 5.44411 5.44714 5.45093 5.45724 5.46566 5.46945 5.47451 5.48659 5.48853 5.49221 5.51501 5.52976 5.53930 5.54530 5.55413 5.55608 5.56481 5.57283 5.58200 5.58222 5.58896 5.59265 5.59560 5.59636 5.59958 5.60370 5.60590 5.60892 5.61783 5.62156 5.62742 5.64248 5.65293 5.67053 5.67371 5.68120 5.68506 5.69363 5.71213 5.72051 5.72633 5.73343 5.74829 5.75299 5.75852 5.76521 5.78119 5.78782 5.79170 5.80996 5.83850 5.85522 5.87484 5.89257 5.90277 5.91504 5.92412 5.94534 5.95204 5.96476 5.97465 5.98322 6.01090 6.03609 6.93902 6.94697 6.95121 6.95662 6.96775 6.98368 6.98601 6.98997 6.99577 7.00019 7.00633 7.00964 7.01650 7.01968 7.02702 7.03574 7.04192 7.05165 7.06289 7.06661 7.07538 7.08185 7.09591 7.10735 7.11360 7.12572 7.15090 7.16741 7.17127 7.21064 14.36197 14.36650 14.37005 14.37268 14.37518 14.38040 14.38437 14.38693 14.38738 14.38949 14.39213 14.39301 14.39966 14.40126 14.40631 14.40865 14.41125 14.41290 14.41969 14.42272 14.42852 14.42998 14.43259 14.43846 14.44248 14.44722 14.45545 14.45989 14.46545 14.46890 14.47293 14.48045 14.48363 14.48498 14.48827 14.49185 14.50271 14.50609 14.52306 14.52884 14.53520 14.54684 14.55016 14.57206 14.60278 14.67158 14.67722 14.68070 14.68234 14.68333 14.68626 14.69022 14.69598 14.70090 14.70516 14.71003 14.71549 14.72338 14.74900 14.79495 15.05078 15.05834 15.06287 15.06388 15.06671 15.06979 15.07239 15.07426 15.07520 15.08123 15.08276 15.09015 15.09144 15.10577 15.12275 50.01760 50.02030 50.02378 50.03395 50.03571 50.04106 50.05414 50.05700 50.06169 50.08309 50.08486 50.09340 50.09828 50.12973 50.14763 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.790031 0.394340 0.411058 -0.946419 0.448700 -0.765931 0.459886 0.542616 0.308955 -0.824617 0.412793 -0.703452 0.275810 -0.797358 0.405027 0.374658 -0.828443 0.292987 0.510783 -0.831161 0.294554 0.515411 -0.859102 0.467762 0.433293 -0.948920 0.458140 0.462476 -0.819204 0.441594 0.403974 -0.784822 0.488572 0.307042 -0.729797 0.429449 0.324294 -0.747386 0.301721 0.446116 -0.871166 0.425636 0.386877 0.445157 0.378125 -0.00000 5.8239 3.8989 1.9810 7.2831 -116.7658 -107.1553 -83.8442 -3.7377 13.2046 15.6614 -14.1773 -4.5669 18.7442 -3.7377 13.2046 15.6614 88.7365 71.3463 -40.3603 -4.0780 16.3331 54.3312 54.7944 1.1274 58.0508 48.2230 -4173.4336 -2206.1894 -1061.6853 -253.6308 247.7705 186.4650 128.9148 188.8945 145.0922 -1077.0510 -654.7258 -576.4170 57.7310 -111.1096 -71.9891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF142 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2674293 RMSD=3.230e-09 Dipole=-1.5348784,-2.3617459,-0.5260504 Quadrupole=-4.8659839,-7.0833494,11.9493333,-1.8568923,11.1390712,12.7378983 PG=C01 [X(H30O15)] 0 -0.6196847581 -3.766986301 1.3103607698 0 -1.7289878198 2.4271209126 0.4575844331 0 -0.1483488611 2.4053137313 -2.4676511759 0 0.1179486187 -0.0617202366 1.6805225283 0 -0.6587789104 -0.517707409 1.2813703307 0 -0.4909568346 2.6041458568 1.8013640316 0 -0.2812712802 1.6432316856 1.8806569422 0 0.7445127051 0.066853139 0.9289766689 0 -0.7092764388 2.9131029691 2.6888557018 0 -2.2583246451 2.1609927812 -0.3205922998 0 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-1.5711198953 0 1.4712007042 -2.3191857369 2.5078785451 0 1.0084941309 -1.4606721054 2.3708270362 0 1.7700746429 -2.3257509865 3.4252519406 0 -1.3440850358 -1.8762614003 -2.1091629707 0 -1.9852861128 -2.2709880005 -2.7124543297 0 -0.6796445145 -2.575144627 -1.9106804364 0 1.1624266711 3.9063684931 -0.0601524919 0 0.5763850619 3.4799088699 0.5965715703 0 0.113396417 -3.3773768921 1.8278327252 0 0.7553445744 3.7222388198 -0.9332430827 0 -1.2348062634 -3.0194533212 1.1749727939