Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF268 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:3.6772,-.2646,1.6153;-2.0166,.566,3.8664;-3.2306,-1.4591,-1.1921;-2.9699,1.6406,-.9015;-2.7204,2.0839,-.0513;2.8484,-1.1616,-2.1564;3.1352,-.3168,-1.7654;-3.6518,2.1956,-1.2934;1.8749,-1.0765,-2.2155;-1.7421,.6185,2.9459;-2.0096,-.2408,2.5203;-3.7088,-.9972,-.4719;-3.4938,-.0536,-.6057;1.1731,2.4176,-.0814;2.0495,2.0396,-.3316;1.3355,3.3456,.1152;-2.2917,-1.6709,1.7245;-2.8319,-1.4334,.9323;-1.3991,-1.827,1.369;-2.1752,2.7875,1.3731;-1.2688,3.0234,1.1494;-2.0798,2.0267,1.9865;-.5216,1.7042,-2.179;-1.416,1.7112,-1.7828;.0605,2.0428,-1.472;3.4815,1.1646,-.6655;3.638,.6847,.1857;4.2614,1.7106,-.8085;-2.2734,-2.2337,-2.4837;-1.4131,-1.7734,-2.3615;-2.1176,-3.1228,-2.1513;.305,-1.5778,.6394;.5524,-.7651,1.1356;1.132,-2.0917,.5782;.0739,-.9255,-2.0039;-.1377,.037,-2.0837;.1114,-1.104,-1.0367;2.8861,-2.5103,.1833;2.9356,-2.1031,-.7161;3.3132,-3.3697,.1172;.8899,.6754,2.095;.0068,.7234,2.5131;2.8321,.0045,2.0028;.898,1.3617,1.4009;3.4831,-1.1299,1.2029; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372125/Gau-147672.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372125/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF268/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/ CONF268 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 3 3 4 4 4 4 5 6 6 6 7 9 10 10 10 11 12 12 14 14 14 14 15 17 17 19 20 20 23 23 23 26 26 29 29 30 32 32 32 33 34 35 35 38 38 38 41 41 27 43 45 10 12 29 5 8 13 24 20 7 9 39 26 35 11 22 42 17 13 18 15 16 25 44 26 18 19 32 21 22 24 25 36 27 28 30 31 35 33 34 37 41 38 36 37 39 40 45 42 44 1.7166 0.9679 0.9779 0.962 0.9802 1.7846 0.9907 0.9626 1.7979 1.7878 1.6796 0.9741 0.979 1.7229 1.8772 1.8197 0.9955 1.7371 1.8048 1.6608 0.977 1.7121 0.9867 0.9624 1.82 1.8406 1.711 0.9878 0.9734 1.8704 0.963 0.982 0.9783 0.9764 1.7135 0.9896 0.9628 0.9833 0.9619 1.7487 0.9838 0.9756 1.7525 1.7634 1.8461 0.9888 0.9842 0.9886 0.962 1.8171 0.9782 0.9761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 43 5 5 5 8 8 13 7 7 9 2 2 2 11 11 22 3 3 13 15 15 15 16 16 25 11 11 18 17 5 5 21 24 24 25 7 7 7 15 15 27 3 3 30 19 19 19 33 33 34 32 9 9 9 30 30 36 34 34 34 39 39 40 33 33 42 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 19 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 34 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 13 24 13 24 24 9 39 39 11 22 42 22 42 42 13 18 18 16 25 44 25 44 44 18 19 19 32 21 22 22 25 36 36 15 27 28 27 28 28 30 31 31 33 34 37 34 37 37 38 30 36 37 36 37 37 39 40 45 40 45 45 42 44 44 99.1886 97.6797 103.9786 105.6584 110.7202 100.7421 113.8218 113.0927 111.8139 103.9802 97.0909 98.5255 106.5793 121.1473 120.6023 114.2953 102.0092 90.5028 104.3039 103.4571 104.2208 105.7449 105.6876 96.7326 117.2417 114.4492 113.9445 105.669 99.0473 104.3075 163.058 102.1889 103.6951 104.0852 104.431 100.9156 99.4181 111.3148 98.6579 120.6603 102.2692 114.6377 105.9436 100.1461 103.7611 104.364 98.1885 136.6061 107.964 104.6967 106.6648 100.1358 159.775 141.0419 106.4478 93.5296 105.8746 98.3637 105.3106 98.5574 129.7331 91.139 106.454 100.4337 124.8463 95.7307 100.8984 106.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 6 6 10 4 14 12 10 4 14 1 29 32 23 32 6 10 14 1 12 4 6 6 10 4 14 12 10 4 14 1 29 32 23 32 6 10 14 1 3 5 7 9 11 13 15 18 22 24 25 27 30 33 36 37 39 42 44 45 3 5 7 9 11 13 15 18 22 24 25 27 30 33 36 37 39 42 44 45 29 20 26 35 17 12 26 17 20 23 23 26 35 41 35 35 38 41 41 38 29 20 26 35 17 12 26 17 20 23 23 26 35 41 35 35 38 41 41 38 1 1 4 14 1 1 19 6 3 19 5 3 2 4 1 3 3 21 3 2 1 1 4 14 1 1 19 6 3 19 5 3 2 4 1 3 3 21 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 -2 176.8589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.5605 173.9761 174.8629 173.879 176.4734 171.4832 177.7237 177.093 174.3665 179.839 171.2463 175.1035 178.689 179.3899 183.5284 173.758 178.1262 179.726 174.8713 181.6863 179.169 168.2903 189.0455 181.868 182.9736 181.3067 179.292 186.7144 182.8814 188.6112 181.1755 179.7258 176.0503 178.5199 185.7775 188.5443 193.255 167.7453 167.6988 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 43 43 43 45 45 45 27 27 27 43 43 43 5 5 8 8 24 24 8 8 13 13 24 24 5 5 8 8 13 13 9 9 9 39 39 39 7 7 7 39 39 39 7 7 7 9 9 9 2 2 22 22 42 42 2 2 11 11 42 42 2 2 11 11 22 22 3 3 13 13 13 13 18 18 15 15 16 16 44 44 16 16 16 25 25 25 44 44 44 15 15 16 16 25 25 11 18 17 17 17 24 24 24 25 25 25 3 3 3 31 31 31 19 19 19 33 33 33 34 34 34 19 19 34 34 37 37 19 33 37 32 32 32 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 19 19 19 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 34 34 34 26 26 26 26 26 26 38 38 38 38 38 38 12 12 12 12 12 12 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 35 35 35 35 35 35 38 38 38 38 38 38 17 17 17 17 17 17 20 20 20 20 20 20 41 41 41 41 41 41 17 17 17 17 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 41 41 41 41 41 41 19 19 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 34 34 34 38 38 38 7 15 28 7 15 28 34 39 40 34 39 40 3 18 3 18 3 18 21 22 21 22 21 22 25 36 25 36 25 36 15 27 28 15 27 28 30 36 37 30 36 37 34 40 45 34 40 45 18 19 18 19 18 19 5 21 5 21 5 21 33 44 33 44 33 44 11 19 11 19 30 31 30 31 24 36 24 36 24 36 7 27 28 7 27 28 7 27 28 33 42 33 42 33 42 32 32 33 34 37 9 30 37 9 30 37 9 36 37 9 36 37 9 30 36 9 30 36 9 30 36 42 44 42 44 42 44 38 38 38 39 40 45 -106.5479 6.1302 127.5461 -1.6327 111.0454 -127.5387 -91.7935 6.6673 124.5457 7.6756 106.1364 -135.9853 -134.9208 -27.7953 105.1387 -147.7358 -24.1355 82.9901 -113.5306 139.0527 121.2741 13.8574 4.1504 -103.2663 6.7647 108.319 119.1253 -139.3204 -109.7763 -8.222 -1.1053 103.8821 -142.6983 -99.7501 5.2374 118.6569 -179.1896 30.7175 -75.3125 -81.3532 128.5539 22.5239 89.5588 -134.2681 -1.9674 -15.0866 121.0865 -106.6128 125.9971 -127.0041 -13.2552 93.7436 -107.4196 -0.4207 -135.4467 119.5726 -3.9856 -108.9664 98.3493 -6.6314 122.2479 -136.9708 5.6001 106.3813 -108.9451 -8.1639 130.9297 27.6124 22.445 -80.8723 46.695 154.0779 -61.2165 46.1664 155.7932 53.4191 -85.8448 171.7812 52.3255 -50.0485 -154.1648 102.7877 -11.2619 -26.757 -129.8045 116.1459 88.7539 -14.2935 -128.3431 -73.2691 -172.1343 177.4225 78.5573 35.2332 -63.632 -35.9387 72.8965 39.5937 161.2812 -70.9689 -163.0014 38.5114 -64.6875 -56.3446 145.1682 41.9693 155.2771 -57.5555 50.4632 49.0759 -163.7567 -55.738 -171.5943 -29.5546 80.7714 82.4725 -135.4878 -25.1618 -25.8795 116.1602 -133.5138 -4.2203 -111.6163 -146.455 106.1489 106.7144 -0.6816 -176.5367 -57.0813 53.2875 -41.2512 -161.0883 59.4778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1458.5304352408 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.10D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00112 0.00168 0.00275 0.00293 0.00321 0.00389 0.00412 0.00434 0.00467 0.00506 0.00548 0.00641 0.00670 0.00720 0.00742 0.00821 0.00907 0.01001 0.01048 0.01157 0.01341 0.01427 0.01522 0.01894 0.01958 0.02025 0.02163 0.02471 0.02644 0.02954 0.03151 0.03174 0.03315 0.03405 0.03529 0.03588 0.03797 0.03857 0.03950 0.04091 0.04136 0.04256 0.04339 0.04380 0.04458 0.04517 0.04578 0.04615 0.04759 0.04920 0.04962 0.05082 0.05164 0.05183 0.05282 0.05313 0.05420 0.05483 0.05514 0.05611 0.05711 0.05720 0.05831 0.05907 0.05950 0.05987 0.06076 0.06200 0.06311 0.06322 0.06383 0.06486 0.06521 0.06565 0.06764 0.06814 0.06847 0.06987 0.07063 0.07148 0.07232 0.07349 0.07527 0.07579 0.07693 0.07769 0.07830 0.07936 0.08376 0.08610 0.09255 0.09490 0.09824 0.10112 0.10494 0.11355 0.12516 0.12716 0.37272 0.40693 0.41138 0.42434 0.43756 0.44696 0.45180 0.46142 0.47659 0.47907 0.48002 0.48529 0.48763 0.49349 0.49528 0.49679 0.49914 0.50485 0.50730 0.51514 0.51856 0.52097 0.53483 0.54861 0.54913 0.55002 0.55025 0.55075 0.55149 0.55481 -1.09186866e-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 3.33383 1.84202 1.84828 1.82294 1.85441 3.42539 1.87064 1.82397 3.42388 3.49175 3.25592 1.84924 1.85415 3.36581 3.50343 3.46370 1.87238 3.39118 3.43154 3.26926 1.85141 3.35116 1.86773 1.82538 3.54020 3.59733 3.31126 1.86234 1.84727 3.46704 1.83515 1.85354 1.84916 1.84730 3.33391 1.86826 1.82470 1.86423 1.82380 3.32550 1.85393 1.84913 3.37282 3.46639 3.46011 1.86412 1.85989 1.86516 1.82274 3.48262 1.85125 1.84362 1.69442 1.71039 1.82917 1.85210 1.90528 1.59080 2.06955 2.06792 1.90875 1.81039 1.69897 1.72360 1.86689 2.16115 2.21938 1.91352 1.83313 1.41971 1.82689 1.79145 1.85160 1.84033 1.73871 1.56462 2.04044 2.05392 2.08338 1.87931 1.71406 1.83251 2.89522 1.79123 1.88743 1.82830 1.82646 1.77512 1.76812 2.00430 1.72811 2.04732 1.81879 1.97104 1.85185 1.71442 1.92264 1.83464 1.76352 2.42858 1.74157 1.83647 1.92530 1.74067 2.85328 2.44256 1.82388 1.62527 1.84853 1.80257 1.83679 1.72240 2.25792 1.44153 1.86855 1.80568 2.26634 1.63105 1.77833 1.84582 3.06592 2.98297 3.04454 3.02254 2.99123 3.06826 3.04143 3.12989 3.09140 2.98283 3.16397 2.95790 3.06859 3.10070 3.12867 3.23377 2.99456 3.00975 3.03549 3.09280 3.17555 3.07036 2.96532 3.29498 3.23047 3.16929 3.18383 3.14642 3.23169 3.24797 3.28292 3.15672 3.19901 3.05870 3.12144 3.24409 3.36466 3.34211 2.94259 2.91229 -1.88030 0.15446 2.26261 -0.04019 1.99457 -2.18047 -1.58502 0.11438 2.29742 0.11318 1.81259 -2.28756 -2.18255 -0.31675 1.96603 -2.45135 -0.47978 1.38602 -2.19392 2.18647 1.78036 -0.12243 -0.12059 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-0.00021 0.00012 -0.00007 -0.00002 0.00001 0.00014 0.00011 0.00000 0.00015 -0.00006 -0.00006 0.00017 -0.00016 -0.00003 -0.00001 0.00006 -0.00000 -0.00004 -0.00003 0.00002 -0.00003 0.00012 -0.00009 -0.00024 0.00002 0.00004 0.00004 0.00016 -0.00001 -0.00010 0.00014 0.00003 -0.00005 0.00012 0.00011 -0.00012 -0.00034 0.00016 0.00015 0.00027 0.00009 -0.00015 -0.00014 -0.00017 0.00002 -0.00013 -0.00053 -0.00006 -0.00002 0.00002 0.00063 -0.00011 0.00007 0.00004 -0.00019 -0.00036 0.00014 0.00011 -0.00010 -0.00014 0.00002 0.00010 -0.00012 -0.00010 0.00028 -0.00002 0.00021 0.00048 0.00007 0.00011 -0.00012 -0.00010 -0.00023 0.00004 -0.00018 -0.00023 0.00005 -0.00009 -0.00003 -0.00005 0.00015 -0.00003 -0.00010 0.00023 -0.00019 0.00006 -0.00002 -0.00033 0.00016 -0.00020 -0.00001 -0.00025 -0.00018 -0.00030 0.00027 0.00002 0.00024 0.00025 -0.00000 0.00022 0.00001 -0.00013 0.00038 -0.00002 -0.00015 0.00035 -0.00041 -0.00024 -0.00049 -0.00032 -0.00001 0.00016 0.00018 0.00023 -0.00002 0.00003 0.00009 0.00014 0.00008 -0.00002 0.00031 0.00022 -0.00009 -0.00018 -0.00007 -0.00007 -0.00007 -0.00024 -0.00024 -0.00025 0.00014 -0.00020 -0.00020 0.00022 -0.00011 -0.00011 0.00001 -0.00080 0.00010 0.00000 -0.00081 0.00009 0.00042 0.00046 0.00007 0.00012 0.00011 0.00016 -0.00025 -0.00020 0.00007 0.00012 -0.00001 0.00003 0.00013 0.00021 0.00016 0.00024 0.00005 0.00013 0.00002 0.00000 -0.00009 -0.00011 0.00013 0.00012 -0.00000 -0.00002 0.00009 -0.00006 0.00011 -0.00004 0.00012 -0.00003 0.00013 0.00018 0.00013 0.00017 0.00023 0.00017 -0.00000 0.00005 -0.00000 -0.00012 0.00003 -0.00010 0.00006 -0.00001 0.00015 -0.00118 -0.00120 0.00081 0.00063 0.00115 0.00013 -0.00018 0.00001 0.00013 -0.00019 0.00001 -0.00009 0.00026 0.00020 -0.00024 0.00010 0.00005 -0.00016 0.00004 -0.00019 -0.00003 0.00017 -0.00006 0.00013 0.00033 0.00011 -0.00002 -0.00005 0.00012 0.00009 0.00008 0.00004 0.00006 -0.00010 -0.00044 0.00056 0.00107 0.00059 3.33380 1.84205 1.84826 1.82293 1.85438 3.42538 1.87057 1.82397 3.42402 3.49150 3.25619 1.84923 1.85413 3.36566 3.50335 3.46380 1.87233 3.39125 3.43159 3.26933 1.85139 3.35122 1.86771 1.82537 3.54015 3.59760 3.31134 1.86231 1.84726 3.46718 1.83517 1.85352 1.84917 1.84731 3.33388 1.86824 1.82469 1.86422 1.82379 3.32552 1.85397 1.84914 3.37253 3.46631 3.46034 1.86410 1.85996 1.86516 1.82274 3.48294 1.85123 1.84359 1.69439 1.71060 1.82914 1.85213 1.90534 1.59121 2.06951 2.06776 1.90859 1.81038 1.69902 1.72375 1.86700 2.16121 2.21917 1.91364 1.83306 1.41969 1.82690 1.79159 1.85171 1.84033 1.73886 1.56456 2.04038 2.05409 2.08322 1.87928 1.71406 1.83256 2.89521 1.79119 1.88741 1.82832 1.82643 1.77524 1.76803 2.00406 1.72813 2.04736 1.81883 1.97121 1.85184 1.71432 1.92278 1.83467 1.76346 2.42870 1.74167 1.83635 1.92496 1.74083 2.85343 2.44283 1.82397 1.62512 1.84840 1.80239 1.83681 1.72227 2.25738 1.44146 1.86854 1.80571 2.26697 1.63094 1.77839 1.84586 3.06574 2.98261 3.04468 3.02265 2.99113 3.06812 3.04145 3.13000 3.09128 2.98273 3.16425 2.95789 3.06880 3.10118 3.12874 3.23387 2.99444 3.00965 3.03526 3.09283 3.17537 3.07012 2.96537 3.29489 3.23044 3.16924 3.18398 3.14639 3.23159 3.24820 3.28273 3.15678 3.19899 3.05836 3.12160 3.24390 3.36465 3.34186 2.94240 2.91200 -1.88003 0.15448 2.26285 -0.03994 1.99457 -2.18024 -1.58501 0.11426 2.29781 0.11316 1.81243 -2.28721 -2.18296 -0.31700 1.96554 -2.45167 -0.47979 1.38618 -2.19374 2.18670 1.78034 -0.12241 -0.12050 -2.02325 -0.00466 1.79342 1.87853 -2.60658 -1.91773 -0.11965 -0.07793 1.81319 -2.49855 -1.80894 0.08217 2.05362 3.11309 0.61622 -1.22709 -1.45802 2.32830 0.48499 1.44251 -2.46807 -0.00002 -0.37642 1.99619 -1.81895 1.96933 -2.43971 -0.45800 1.41614 -1.91772 -0.04358 -1.93256 2.47824 0.31191 -1.56047 2.10185 0.22946 2.28970 -2.22316 0.09455 1.86487 -1.79160 -0.02128 2.36331 0.55132 0.45250 -1.35949 0.95489 2.85639 -0.95626 0.94525 2.72092 0.90549 -1.59238 2.87538 1.08507 -0.73036 -2.57045 1.86436 -0.13350 -0.42382 -2.27220 2.01314 1.65529 -0.19309 -2.19094 -1.21012 -2.87259 -3.05957 1.56114 0.51796 -1.14451 -0.40727 1.52775 0.42647 2.68460 -1.54738 -2.96217 0.63158 -1.26506 -1.08436 2.50938 0.61274 2.81773 -1.05076 0.86271 0.84564 -3.02285 -1.10938 -2.98504 -0.50789 1.46504 1.43011 -2.37592 -0.40300 -0.48015 1.99701 -2.31325 0.01728 -1.84207 -2.56151 1.86233 1.82683 -0.03251 2.98458 -1.06164 0.93310 -0.67676 -2.78136 1.11337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.000968 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.346369e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 3 3 4 4 4 4 5 6 6 6 7 9 10 10 10 11 12 12 14 14 14 14 15 17 17 19 20 20 23 23 23 26 26 29 29 30 32 32 32 33 34 35 35 38 38 38 41 41 27 43 45 10 12 29 5 8 13 24 20 7 9 39 26 35 11 22 42 17 13 18 15 16 25 44 26 18 19 32 21 22 24 25 36 27 28 30 31 35 33 34 37 41 38 36 37 39 40 45 42 44 1.7642 0.9748 0.9781 0.9647 0.9813 1.8126 0.9899 0.9652 1.8118 1.8478 1.723 0.9786 0.9812 1.7811 1.8539 1.8329 0.9908 1.7945 1.8159 1.73 0.9797 1.7734 0.9884 0.9659 1.8734 1.9036 1.7522 0.9855 0.9775 1.8347 0.9711 0.9809 0.9785 0.9775 1.7642 0.9886 0.9656 0.9865 0.9651 1.7598 0.9811 0.9785 1.7848 1.8343 1.831 0.9864 0.9842 0.987 0.9646 1.8429 0.9796 0.9756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 43 5 5 5 8 8 13 7 7 9 2 2 2 11 11 22 3 3 13 15 15 15 16 16 25 11 11 18 17 5 5 21 24 24 25 7 7 7 15 15 27 3 3 30 19 19 19 33 33 34 32 9 9 9 30 30 36 34 34 34 39 39 40 33 33 42 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 19 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 34 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 13 24 13 24 24 9 39 39 11 22 42 22 42 42 13 18 18 16 25 44 25 44 44 18 19 19 32 21 22 22 25 36 36 15 27 28 27 28 28 30 31 31 33 34 37 34 37 37 38 30 36 37 36 37 37 39 40 45 40 45 45 42 44 44 97.083 97.9983 104.8039 106.1173 109.1644 91.1462 118.5762 118.4832 109.3635 103.7277 97.344 98.7551 106.9652 123.8248 127.1613 109.6368 105.0308 81.3436 104.6733 102.6423 106.0891 105.4431 99.6208 89.646 116.9086 117.6808 119.3691 107.6765 98.2086 104.995 165.8837 102.63 108.142 104.7538 104.6483 101.7068 101.3056 114.8378 99.0136 117.3028 104.2089 112.9325 106.1032 98.2292 110.1593 105.1173 101.042 139.1473 99.7844 105.2219 110.3114 99.7331 163.4811 139.9481 104.5003 93.1211 105.9132 103.2794 105.2401 98.6865 129.369 82.5933 107.0603 103.458 129.8518 93.4523 101.8906 105.7577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 4 6 6 10 4 14 12 10 4 14 1 29 32 23 32 6 10 14 1 12 4 6 6 10 4 14 12 10 4 14 1 29 32 23 32 6 10 14 3 5 7 9 11 13 15 18 22 24 25 27 30 33 36 37 39 42 44 45 3 5 7 9 11 13 15 18 22 24 25 27 30 33 36 37 39 42 44 29 20 26 35 17 12 26 17 20 23 23 26 35 41 35 35 38 41 41 38 29 20 26 35 17 12 26 17 20 23 23 26 35 41 35 35 38 41 41 1 1 4 14 1 1 19 6 3 19 5 3 2 4 1 3 3 21 3 2 1 1 4 14 1 1 19 6 3 19 5 3 2 4 1 3 3 21 3 -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 -2 175.6644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.9115 174.4395 173.1791 171.3851 175.7981 174.2611 179.3296 177.1242 170.9037 181.2821 169.4754 175.8172 177.6568 179.2595 185.2813 171.5758 172.4461 173.9207 177.2043 181.9454 175.9184 169.9003 188.7885 185.0924 181.587 182.4201 180.2766 185.162 186.0948 188.0977 180.8667 183.29 175.2504 178.8453 185.8727 192.7808 191.4887 168.5978 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 43 43 43 45 45 45 27 27 27 43 43 43 5 5 8 8 24 24 8 8 13 13 24 24 5 5 8 8 13 13 9 9 9 39 39 39 7 7 7 39 39 39 7 7 7 9 9 9 2 2 22 22 42 42 2 2 11 11 42 42 2 2 11 11 22 22 3 3 13 13 13 13 18 18 15 15 16 16 44 44 16 16 16 25 25 25 44 44 44 15 15 16 16 25 25 11 18 17 17 17 24 24 24 25 25 25 3 3 3 31 31 31 19 19 19 33 33 33 34 34 34 19 19 34 34 37 37 19 33 37 32 32 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 19 19 19 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 34 34 26 26 26 26 26 26 38 38 38 38 38 38 12 12 12 12 12 12 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 35 35 35 35 35 35 38 38 38 38 38 38 17 17 17 17 17 17 20 20 20 20 20 20 41 41 41 41 41 41 17 17 17 17 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 41 41 41 41 41 41 19 19 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 34 34 34 38 38 7 15 28 7 15 28 34 39 40 34 39 40 3 18 3 18 3 18 21 22 21 22 21 22 25 36 25 36 25 36 15 27 28 15 27 28 30 36 37 30 36 37 34 40 45 34 40 45 18 19 18 19 18 19 5 21 5 21 5 21 33 44 33 44 33 44 11 19 11 19 30 31 30 31 24 36 24 36 24 36 7 27 28 7 27 28 7 27 28 33 42 33 42 33 42 32 32 33 34 37 9 30 37 9 30 37 9 36 37 9 36 37 9 30 36 9 30 36 9 30 36 42 44 42 44 42 44 38 38 38 39 40 -107.733 8.8499 129.638 -2.3027 114.2803 -124.9317 -90.8149 6.5537 131.6326 6.485 103.8535 -131.0675 -125.0512 -18.1486 112.6453 -140.4522 -27.4895 79.413 -125.7024 125.2755 102.0071 -7.015 -6.9095 -115.9316 -0.2713 102.7567 107.6139 -149.3582 -109.8731 -6.8451 -4.4609 103.892 -143.152 -103.631 4.7219 117.678 178.3588 35.3178 -70.2958 -83.5511 133.4079 27.7943 82.6491 -141.3638 -0.0069 -21.5677 114.4194 -104.2236 112.8106 -139.8116 -26.2457 81.1321 -109.8838 -2.5061 -110.7134 142.0042 17.8672 -89.4151 120.4277 13.1453 131.1828 -127.3899 5.4077 106.835 -102.6538 -1.2265 135.4061 31.588 25.9316 -77.8865 54.7038 163.6527 -54.7894 54.1595 155.8922 51.8845 -91.2429 164.7494 62.1628 -41.8448 -147.2836 106.8091 -7.6563 -24.2929 -130.2002 115.3344 94.8412 -11.066 -125.5315 -69.3277 -164.5893 -175.2946 89.4437 29.6777 -65.5839 -23.267 87.6024 24.3887 153.7803 -88.7241 -169.7271 36.1971 -72.4833 -62.1365 143.7877 35.1073 161.4488 -60.2187 49.418 48.4651 -173.2023 -63.5656 -171.021 -29.1019 83.951 81.9412 -136.1397 -23.0867 -27.5178 114.4012 -132.5458 0.9908 -105.5397 -146.7708 106.6986 104.6655 -1.865 171.0003 -60.8221 53.4877 -38.8076 -159.4217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0493432163 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:3.6401,-1.1726,-1.0319;-1.9797,-3.1486,-2.4886;-3.166,2.0466,-.4965;-3.2986,-.3369,1.5717;-2.8927,-1.2013,1.3112;2.8278,2.1864,.9984;2.9986,1.2753,1.3119;-4.0581,-.5539,2.1264;1.8489,2.2389,.9572;-1.5939,-2.5249,-1.8619;-1.8053,-1.615,-2.1923;-3.638,1.216,-.7208;-3.5682,.6652,.0864;.7559,-1.8415,1.8953;1.6311,-1.3843,1.8533;.8796,-2.5781,2.5079;-1.9574,.0639,-2.5808;-2.5636,.4706,-1.9187;-1.062,.3508,-2.3135;-1.9313,-2.5674,.8892;-1.0472,-2.3077,1.1956;-1.8577,-2.5988,-.0884;-.818,.3928,2.6841;-1.7308,.1942,2.3928;-.3124,-.4196,2.4838;3.1504,-.5508,1.5934;3.4254,-.8254,.6844;3.8504,-.8508,2.1871;-2.1795,3.4958,-.0359;-1.3478,3.0272,.2129;-1.9542,4.0083,-.822;.5996,.5196,-1.5542;.7911,-.4116,-1.3121;1.4704,.9159,-1.7596;.0471,2.0582,.6734;-.2605,1.4716,1.4043;.1742,1.463,-.1001;3.1922,1.528,-1.6424;3.1567,1.8986,-.7283;3.6504,2.1745,-2.1922;1.0032,-2.1942,-.935;.1385,-2.4401,-1.3242;2.7655,-1.5753,-1.1835;.8734,-2.212,.0317;3.5555,-.2577,-1.3674; 0.3316746 0.2360732 0.2132810 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 521 522 522 522 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.16D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 45 MxSgA2= 45. 1 2.09715801e+00 -3.30124086e+00 3.78282763e-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 0.002108506 0.000409397 0.000703365 -0.000905922 0.000193755 0.002763831 0.000567512 -0.001013419 -0.001816248 0.000478697 -0.001873866 -0.000676752 -0.000413198 0.000495485 0.000424105 0.001704580 -0.001688440 -0.001628745 0.001216724 0.003195091 0.001153650 -0.002227408 0.001347237 -0.001375879 -0.003058899 0.000364421 -0.000402583 0.000739993 0.001182439 -0.000700985 -0.000235774 -0.000405276 0.000699017 -0.002630963 -0.001239608 0.001268986 0.000335717 0.003139938 -0.000583639 -0.002816669 -0.001675611 0.000118039 0.001241256 -0.000137336 -0.000361556 -0.000047460 0.002943950 0.000597933 -0.001489831 -0.001481353 0.001510649 -0.000766222 -0.000079597 -0.000728848 0.003335696 -0.000461902 -0.001250856 -0.001568859 0.001491847 0.000111547 0.003327247 0.001710103 -0.000847920 0.000561038 -0.002036155 0.001874997 0.000745052 0.000413847 -0.002973083 -0.002669959 0.000130742 0.000799605 0.002120154 0.001136851 0.002401813 -0.000712834 -0.001519673 -0.001423655 0.000332979 -0.000209759 0.000363878 0.002137752 0.001577959 -0.000861893 -0.002820232 0.000511995 -0.001537434 0.002864591 0.001807479 0.000270183 0.000095743 -0.003732415 0.000531827 -0.002165063 -0.001114359 0.000364019 0.000655945 0.000734942 0.001304147 0.001781814 -0.000691166 -0.000382367 0.000296127 -0.000713246 -0.001774278 0.000065461 -0.000192038 -0.000379371 0.000275082 -0.000544709 0.001159223 -0.000491621 0.001008463 0.001977194 0.000029447 -0.000453903 -0.001264576 0.001203163 -0.002573788 0.000254114 0.003031813 -0.001565227 0.001028251 -0.001780599 0.000236087 0.000564027 -0.004154460 0.001452099 0.001539827 0.000265220 0.002479945 -0.001978633 -0.000561334 -0.002561222 -0.000834927 0.004154460 0.001546993 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.23071365259 -1147.23071468710 -0.000001034502 -1147.23071468458 0.000000002517 -1147.23071470105 -0.000000016467 -1147.23071470133 -0.000000000278 -1147.23071470137 -0.000000000043 -1147.23071470 6 1.143310626958e+03 -5.631403819918e+03 1.880536375154e+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) PT54238.300S Thu Jul 18 16:45:35 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 -0.716060 0.349099 0.409169 -0.781502 0.450717 -0.744201 0.370175 0.336046 0.377858 -0.807282 0.442552 -0.800340 0.382395 -0.755684 0.435232 0.328448 -0.784676 0.429560 0.359544 -0.711428 0.318402 0.410630 -0.794389 0.404912 0.381215 -0.758076 0.422076 0.343367 -0.733230 0.410143 0.305008 -0.817755 0.421802 0.405917 -0.884801 0.454999 0.430802 -0.784887 0.402672 0.359765 -0.827795 0.429470 0.355925 0.384127 0.390080 -0.00000 -19.13496 -19.13274 -19.12942 -19.12861 -19.12745 -19.12213 -19.12053 -19.12041 -19.12025 -19.11869 -19.11555 -19.11531 -19.11336 -19.11148 -19.10950 -1.03298 -1.02511 -1.02412 -1.02023 -1.01679 -1.01477 -1.01056 -1.00770 -1.00651 -1.00411 -1.00133 -0.99704 -0.99435 -0.98821 -0.98699 -0.55033 -0.54727 -0.54518 -0.53960 -0.53836 -0.53396 -0.53189 -0.53034 -0.52863 -0.52737 -0.52388 -0.52141 -0.51912 -0.51720 -0.51603 -0.45334 -0.43957 -0.42802 -0.42654 -0.41555 -0.41224 -0.41031 -0.39926 -0.39588 -0.39176 -0.38955 -0.38179 -0.37966 -0.37512 -0.36514 -0.33515 -0.33014 -0.32962 -0.32879 -0.32662 -0.32479 -0.32458 -0.32198 -0.32005 -0.31889 -0.31750 -0.31635 -0.31594 -0.31428 -0.31111 -0.00227 0.02667 0.03321 0.03962 0.05626 0.06658 0.07033 0.07948 0.08177 0.09499 0.10009 0.10622 0.10861 0.11351 0.11515 0.12016 0.12094 0.13360 0.13581 0.14032 0.14717 0.15029 0.15510 0.16070 0.16185 0.16463 0.17205 0.17705 0.17866 0.18318 0.18867 0.19325 0.19502 0.20212 0.20473 0.20765 0.21275 0.21637 0.22140 0.22347 0.22628 0.22803 0.23150 0.23487 0.24338 0.24561 0.24713 0.25056 0.25596 0.25840 0.26334 0.26664 0.26790 0.26956 0.27108 0.27636 0.27794 0.28006 0.28372 0.28576 0.28639 0.29046 0.29345 0.29736 0.29953 0.30347 0.30634 0.31063 0.31212 0.31693 0.33747 0.33848 0.35726 0.36886 0.37604 0.39354 0.40252 0.41570 0.42880 0.43906 0.45715 0.46000 0.46931 0.47033 0.47563 0.48015 0.49604 0.50053 0.51284 0.52364 0.53021 0.53466 0.54973 0.55132 0.56117 0.56702 0.57334 0.57734 0.58098 0.58701 0.59497 0.60067 0.61053 0.61571 0.61944 0.62327 0.63253 0.64238 0.65113 0.65402 0.65834 0.66420 0.67268 0.67748 0.68765 0.69439 0.69645 0.71662 0.72851 0.74685 0.94233 0.95861 0.96187 0.96994 0.97634 0.97957 0.98390 0.99015 0.99531 1.00132 1.01157 1.01760 1.02145 1.03293 1.03625 1.04707 1.04924 1.05274 1.05697 1.05770 1.06257 1.06589 1.07063 1.07612 1.08208 1.08411 1.08754 1.09843 1.09966 1.10458 1.11102 1.11344 1.11782 1.12511 1.12889 1.13683 1.13997 1.15016 1.15274 1.16218 1.16953 1.17965 1.19749 1.21122 1.21659 1.24221 1.25935 1.26604 1.27083 1.27771 1.29186 1.29299 1.30255 1.30518 1.30726 1.31978 1.32446 1.33366 1.33982 1.34606 1.35125 1.36000 1.36722 1.37150 1.38718 1.39361 1.39681 1.40755 1.41030 1.42284 1.43506 1.44281 1.44548 1.44979 1.46031 1.46417 1.47467 1.47860 1.48993 1.49849 1.50256 1.50586 1.51390 1.52990 1.53538 1.54449 1.55601 1.56173 1.58054 1.58726 1.59881 1.60768 1.62141 1.62704 1.63798 1.64615 1.64991 1.65904 1.66685 1.67671 1.69045 1.70380 1.71562 1.72627 1.73145 1.74715 1.75535 1.76338 1.76784 1.77227 1.78052 1.79341 1.79478 1.80148 1.81640 1.82302 1.83083 1.83462 1.85417 1.88428 2.02892 2.03285 2.04162 2.04555 2.05750 2.06593 2.15519 2.16726 2.21162 2.25436 2.26853 2.29244 2.29678 2.30516 2.31642 2.32896 2.33855 2.34191 2.36518 2.38612 2.39554 2.40206 2.41120 2.41925 2.43895 2.44736 2.46569 2.47607 2.50270 2.52520 2.55263 2.56514 2.57585 2.59738 2.60521 2.64751 2.68767 2.69302 2.70682 2.70853 2.72425 2.73222 2.74050 2.75216 2.75388 2.76491 2.77330 2.78050 2.79852 2.79956 2.80481 2.81279 2.81583 2.82678 2.84456 2.85699 2.86640 2.88784 2.89402 2.91414 3.06732 3.07251 3.07677 3.07909 3.08634 3.08838 3.09204 3.09417 3.10025 3.10561 3.11270 3.11709 3.12184 3.12590 3.12921 3.13359 3.14166 3.14463 3.15420 3.15904 3.16028 3.16960 3.17203 3.17619 3.18580 3.18924 3.19940 3.20470 3.21680 3.23642 3.29411 3.30004 3.30607 3.30768 3.31642 3.32213 3.32816 3.33869 3.34197 3.34806 3.35804 3.35920 3.36980 3.38457 3.40122 3.67766 3.70112 3.70857 3.71470 3.72198 3.72570 3.72714 3.73466 3.74224 3.74833 3.75682 3.76674 3.77420 3.80230 3.80961 3.91006 3.91680 3.92160 3.92349 3.93647 3.93768 3.94292 3.94566 3.95960 3.96268 3.96633 3.98130 3.99271 3.99814 4.01181 5.01146 5.01438 5.02032 5.02370 5.03174 5.03748 5.04372 5.04645 5.05671 5.06725 5.07313 5.07718 5.10232 5.14379 5.23677 5.37071 5.38561 5.39412 5.41201 5.42365 5.43539 5.45176 5.45778 5.46814 5.48061 5.48201 5.49307 5.51749 5.56639 5.60764 5.65046 5.65707 5.66240 5.67213 5.67842 5.68349 5.69180 5.71284 5.72899 5.74377 5.74941 5.76367 5.79088 5.81755 5.86052 49.88152 49.90459 49.91259 49.91481 49.91899 49.92474 49.92715 49.93084 49.94003 49.94469 49.94976 49.96094 49.96695 49.96849 49.99079 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 -0.742059 0.360689 0.397783 -0.768474 0.428218 -0.739930 0.364868 0.344352 0.371650 -0.792696 0.413014 -0.790259 0.381932 -0.762570 0.430299 0.334322 -0.780205 0.420762 0.366362 -0.764264 0.382923 0.412167 -0.777859 0.385067 0.378671 -0.736851 0.415966 0.338533 -0.742124 0.408989 0.312407 -0.805622 0.392551 0.411679 -0.860947 0.445825 0.430149 -0.784275 0.396376 0.369377 -0.779679 0.416999 0.370664 0.355873 0.389347 -0.00000 2.09623227e+00 -2.74579051e+00 6.25602771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3281 -6.9791 1.5901 8.9233 -112.8798 -104.1177 -103.0811 13.3624 -1.8543 -21.7222 -6.1869 2.5752 3.6118 13.3624 -1.8543 -21.7222 53.2380 -32.9192 15.6267 8.2636 -41.5714 71.6688 36.3676 -50.3223 -58.5372 -69.2558 -3634.3838 -2081.1165 -1671.8134 310.2175 -129.6974 48.2113 -163.0608 -35.2521 -90.4515 -1049.2821 -685.2041 -463.6493 -184.4815 100.0866 65.1863 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2307147 3.984E-9 1.288E-5 -5.5363868,19.8405267,-14.3041399,-5.422249,-5.7848829,0.3397244 C01 [X(H30O15)] 2.2706463 2.1408414 1.6080726 -0.000005233 0.000006523 -0.000003263 0.000012797 0.000005441 -0.000003699 -0.000006313 0.000003670 0.000001800 0.000013710 0.000029977 0.000025461 -0.000026292 -0.000022545 -0.000009940 0.000001186 0.000002009 0.000009707 -0.000006399 0.000004233 -0.000007403 0.000001557 -0.000008191 -0.000007913 -0.000008722 0.000001526 0.000003986 -0.000034579 -0.000029779 0.000019922 0.000006253 0.000037074 0.000000074 0.000026501 0.000008686 0.000003256 -0.000013150 -0.000031604 -0.000000178 -0.000002967 0.000018345 0.000009794 -0.000001320 -0.000006340 -0.000000034 -0.000002213 -0.000003666 -0.000008979 0.000003836 0.000007487 -0.000035576 0.000003338 -0.000002590 0.000022112 0.000010284 -0.000026759 0.000020768 -0.000006388 -0.000003159 0.000011871 -0.000001313 0.000002924 -0.000007580 -0.000002293 0.000007383 -0.000013347 -0.000012058 -0.000009711 0.000003763 0.000011126 0.000002230 -0.000024381 -0.000005513 -0.000007340 -0.000001431 0.000004666 -0.000011805 0.000012804 0.000000515 0.000019769 -0.000018207 -0.000005298 -0.000001129 -0.000003688 0.000007402 -0.000013236 -0.000002994 -0.000009107 0.000005900 0.000010725 -0.000001217 0.000000898 0.000003419 -0.000010404 -0.000009566 -0.000016279 0.000003495 0.000013675 0.000013467 -0.000007184 0.000013825 0.000002172 0.000008232 0.000011010 -0.000025346 -0.000007636 -0.000009265 -0.000001197 0.000011623 -0.000011595 0.000025547 0.000030730 0.000012260 -0.000010080 0.000007040 -0.000008152 0.000003623 -0.000015334 -0.000000831 0.000002647 -0.000014414 0.000002700 -0.000004016 0.000022044 -0.000008597 -0.000011021 0.000007589 0.000001536 0.000001878 0.000014307 -0.000000714 -0.000002134 -0.000002886 0.000007491 0.000009890 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:3.567,-.2939,1.6892;-2.075,.6297,3.908;-3.2901,-1.454,-1.2445;-3.1067,1.6885,-.9855;-2.6902,2.0641,-.1698;2.8108,-1.1096,-2.1614;3.0532,-.2698,-1.7214;-3.7962,2.3119,-1.2455;1.8313,-1.0742,-2.2071;-1.6571,.6001,3.039;-1.9415,-.2466,2.6102;-3.744,-.9856,-.5113;-3.5689,-.0361,-.6772;1.0238,2.5478,.0185;1.8688,2.109,-.2466;1.2415,3.4831,.1232;-2.2078,-1.6766,1.6736;-2.7624,-1.4274,.898;-1.3039,-1.7793,1.3156;-1.715,2.6172,1.1385;-.8173,2.5623,.7722;-1.7382,1.9376,1.8454;-.5628,1.7134,-2.1901;-1.4903,1.7392,-1.8792;-.0435,2.085,-1.4499;3.315,1.1869,-.6049;3.5098,.7046,.2359;4.0838,1.7449,-.7778;-2.3291,-2.2388,-2.5659;-1.4563,-1.8216,-2.3726;-2.2071,-3.1772,-2.3761;.416,-1.5297,.7278;.6728,-.7287,1.2327;1.243,-2.0415,.62;.0202,-.9637,-1.9476;-.1857,-.0043,-2.049;.096,-1.111,-.9775;2.9383,-2.5627,.165;2.9778,-2.1684,-.739;3.3094,-3.4508,.1029;1.0021,.7592,2.2537;.1148,.7437,2.6686;2.7008,-.0304,2.0502;.9707,1.4712,1.5875;3.4079,-1.1607,1.2652; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF268 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:3.567,-.2939,1.6892;-2.075,.6297,3.908;-3.2901,-1.454,-1.2445;-3.1067,1.6885,-.9855;-2.6902,2.0641,-.1698;2.8108,-1.1096,-2.1614;3.0532,-.2698,-1.7214;-3.7962,2.3119,-1.2455;1.8313,-1.0742,-2.2071;-1.6571,.6001,3.039;-1.9415,-.2466,2.6102;-3.744,-.9856,-.5113;-3.5689,-.0361,-.6772;1.0238,2.5478,.0185;1.8688,2.109,-.2466;1.2415,3.4831,.1232;-2.2078,-1.6766,1.6736;-2.7624,-1.4274,.898;-1.3039,-1.7793,1.3156;-1.715,2.6172,1.1385;-.8173,2.5623,.7722;-1.7382,1.9376,1.8454;-.5628,1.7134,-2.1901;-1.4903,1.7392,-1.8792;-.0435,2.085,-1.4499;3.315,1.1869,-.6049;3.5098,.7046,.2359;4.0838,1.7449,-.7778;-2.3291,-2.2388,-2.5659;-1.4563,-1.8216,-2.3726;-2.2071,-3.1772,-2.3761;.416,-1.5297,.7278;.6728,-.7287,1.2327;1.243,-2.0415,.62;.0202,-.9637,-1.9476;-.1857,-.0043,-2.049;.096,-1.111,-.9775;2.9383,-2.5627,.165;2.9778,-2.1684,-.739;3.3094,-3.4508,.1029;1.0021,.7592,2.2537;.1148,.7437,2.6686;2.7008,-.0304,2.0502;.9707,1.4712,1.5875;3.4079,-1.1607,1.2652; Optimization 15-agua/ CONF268 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/CONF268/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 3 3 4 4 4 4 5 6 6 6 7 9 10 10 10 11 12 12 14 14 14 14 15 17 17 19 20 20 23 23 23 26 26 29 29 30 32 32 32 33 34 35 35 38 38 38 41 41 27 43 45 10 12 29 5 8 13 24 20 7 9 39 26 35 11 22 42 17 13 18 15 16 25 44 26 18 19 32 21 22 24 25 36 27 28 30 31 35 33 34 37 41 38 36 37 39 40 45 42 44 1.7642 0.9748 0.9781 0.9647 0.9813 1.8126 0.9899 0.9652 1.8118 1.8478 1.723 0.9786 0.9812 1.7811 1.8539 1.8329 0.9908 1.7945 1.8159 1.73 0.9797 1.7734 0.9884 0.9659 1.8734 1.9036 1.7522 0.9855 0.9775 1.8347 0.9711 0.9809 0.9785 0.9775 1.7642 0.9886 0.9656 0.9865 0.9651 1.7598 0.9811 0.9785 1.7848 1.8343 1.831 0.9864 0.9842 0.987 0.9646 1.8429 0.9796 0.9756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 27 27 43 5 5 5 8 8 13 7 7 9 2 2 2 11 11 22 3 3 13 15 15 15 16 16 25 11 11 18 17 5 5 21 24 24 25 7 7 7 15 15 27 3 3 30 19 19 19 33 33 34 32 9 9 9 30 30 36 34 34 34 39 39 40 33 33 42 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 19 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 34 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 13 24 13 24 24 9 39 39 11 22 42 22 42 42 13 18 18 16 25 44 25 44 44 18 19 19 32 21 22 22 25 36 36 15 27 28 27 28 28 30 31 31 33 34 37 34 37 37 38 30 36 37 36 37 37 39 40 45 40 45 45 42 44 44 97.083 97.9983 104.8039 106.1173 109.1644 91.1462 118.5762 118.4832 109.3635 103.7277 97.344 98.7551 106.9652 123.8248 127.1613 109.6368 105.0308 81.3436 104.6733 102.6423 106.0891 105.4431 99.6208 89.646 116.9086 117.6808 119.3691 107.6765 98.2086 104.995 165.8837 102.63 108.142 104.7538 104.6483 101.7068 101.3056 114.8378 99.0136 117.3028 104.2089 112.9325 106.1032 98.2292 110.1593 105.1173 101.042 139.1473 99.7844 105.2219 110.3114 99.7331 163.4811 139.9481 104.5003 93.1211 105.9132 103.2794 105.2401 98.6865 129.369 82.5933 107.0603 103.458 129.8518 93.4523 101.8906 105.7577 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 4 6 6 10 4 14 12 10 4 14 1 29 32 23 32 6 10 14 1 12 4 6 6 10 4 14 12 10 4 14 1 29 32 23 32 6 10 14 1 3 5 7 9 11 13 15 18 22 24 25 27 30 33 36 37 39 42 44 45 3 5 7 9 11 13 15 18 22 24 25 27 30 33 36 37 39 42 44 45 29 20 26 35 17 12 26 17 20 23 23 26 35 41 35 35 38 41 41 38 29 20 26 35 17 12 26 17 20 23 23 26 35 41 35 35 38 41 41 38 1 1 4 14 1 1 19 6 3 19 5 3 2 4 1 3 3 21 3 2 1 1 4 14 1 1 19 6 3 19 5 3 2 4 1 3 3 21 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 -2 175.6644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.9115 174.4395 173.1791 171.3851 175.7981 174.2611 179.3296 177.1242 170.9037 181.2821 169.4754 175.8172 177.6568 179.2595 185.2813 171.5758 172.4461 173.9207 177.2043 181.9454 175.9184 169.9003 188.7885 185.0924 181.587 182.4201 180.2766 185.162 186.0948 188.0977 180.8667 183.29 175.2504 178.8453 185.8727 192.7808 191.4887 168.5978 166.8622 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 43 43 43 45 45 45 27 27 27 43 43 43 5 5 8 8 24 24 8 8 13 13 24 24 5 5 8 8 13 13 9 9 9 39 39 39 7 7 7 39 39 39 7 7 7 9 9 9 2 2 22 22 42 42 2 2 11 11 42 42 2 2 11 11 22 22 3 3 13 13 13 13 18 18 15 15 16 16 44 44 16 16 16 25 25 25 44 44 44 15 15 16 16 25 25 11 18 17 17 17 24 24 24 25 25 25 3 3 3 31 31 31 19 19 19 33 33 33 34 34 34 19 19 34 34 37 37 19 33 37 32 32 32 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 19 19 19 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 34 34 34 26 26 26 26 26 26 38 38 38 38 38 38 12 12 12 12 12 12 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 35 35 35 35 35 35 38 38 38 38 38 38 17 17 17 17 17 17 20 20 20 20 20 20 41 41 41 41 41 41 17 17 17 17 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 41 41 41 41 41 41 19 19 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 34 34 34 38 38 38 7 15 28 7 15 28 34 39 40 34 39 40 3 18 3 18 3 18 21 22 21 22 21 22 25 36 25 36 25 36 15 27 28 15 27 28 30 36 37 30 36 37 34 40 45 34 40 45 18 19 18 19 18 19 5 21 5 21 5 21 33 44 33 44 33 44 11 19 11 19 30 31 30 31 24 36 24 36 24 36 7 27 28 7 27 28 7 27 28 33 42 33 42 33 42 32 32 33 34 37 9 30 37 9 30 37 9 36 37 9 36 37 9 30 36 9 30 36 9 30 36 42 44 42 44 42 44 38 38 38 39 40 45 -107.733 8.8499 129.638 -2.3027 114.2803 -124.9317 -90.8149 6.5537 131.6326 6.485 103.8535 -131.0675 -125.0512 -18.1486 112.6453 -140.4522 -27.4895 79.413 -125.7024 125.2755 102.0071 -7.015 -6.9095 -115.9316 -0.2713 102.7567 107.6139 -149.3582 -109.8731 -6.8451 -4.4609 103.892 -143.152 -103.631 4.7219 117.678 178.3588 35.3178 -70.2958 -83.5511 133.4079 27.7943 82.6491 -141.3638 -0.0069 -21.5677 114.4194 -104.2236 112.8106 -139.8116 -26.2457 81.1321 -109.8838 -2.5061 -110.7134 142.0042 17.8672 -89.4151 120.4277 13.1453 131.1828 -127.3899 5.4077 106.835 -102.6538 -1.2265 135.4061 31.588 25.9316 -77.8865 54.7038 163.6527 -54.7894 54.1595 155.8922 51.8845 -91.2429 164.7494 62.1628 -41.8448 -147.2836 106.8091 -7.6563 -24.2929 -130.2002 115.3344 94.8412 -11.066 -125.5315 -69.3277 -164.5893 -175.2946 89.4437 29.6777 -65.5839 -23.267 87.6024 24.3887 153.7803 -88.7241 -169.7271 36.1971 -72.4833 -62.1365 143.7877 35.1073 161.4488 -60.2187 49.418 48.4651 -173.2023 -63.5656 -171.021 -29.1019 83.951 81.9412 -136.1397 -23.0867 -27.5178 114.4012 -132.5458 0.9908 -105.5397 -146.7708 106.6986 104.6655 -1.865 171.0003 -60.8221 53.4877 -38.8076 -159.4217 63.7578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00035 0.00055 0.00076 0.00088 0.00100 0.00118 0.00128 0.00143 0.00167 0.00196 0.00225 0.00236 0.00258 0.00284 0.00290 0.00304 0.00328 0.00346 0.00362 0.00401 0.00405 0.00429 0.00467 0.00497 0.00512 0.00518 0.00539 0.00571 0.00594 0.00615 0.00641 0.00675 0.00683 0.00710 0.00746 0.00755 0.00771 0.00804 0.00846 0.00861 0.00885 0.00895 0.00925 0.00946 0.00988 0.01015 0.01034 0.01052 0.01083 0.01107 0.01118 0.01146 0.01179 0.01219 0.01232 0.01241 0.01291 0.01316 0.01365 0.01407 0.01414 0.01446 0.01462 0.01486 0.01517 0.01534 0.01588 0.01624 0.01630 0.01672 0.01756 0.01810 0.01829 0.01884 0.01914 0.01949 0.01982 0.02139 0.02383 0.02708 0.03036 0.03238 0.03604 0.03818 0.03866 0.04013 0.04196 0.04242 0.04448 0.04505 0.04584 0.04911 0.05331 0.05353 0.05771 0.06248 0.06324 0.07664 0.31843 0.35109 0.35538 0.37423 0.38470 0.39706 0.40709 0.42413 0.42831 0.43294 0.43665 0.43989 0.44064 0.44778 0.44948 0.45331 0.46139 0.46637 0.46782 0.47026 0.47409 0.47803 0.47926 0.49221 0.52454 0.52524 0.52639 0.52661 0.52835 0.52905 Angle between quadratic step and forces= 71.60 degrees. 1 2 3 0.00119613 0.00000386 0.00000000 0.00000648 0.00000251 0.00000251 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 3.33383 1.84202 1.84828 1.82294 1.85441 3.42539 1.87064 1.82397 3.42388 3.49175 3.25592 1.84924 1.85415 3.36581 3.50343 3.46370 1.87238 3.39118 3.43154 3.26926 1.85141 3.35116 1.86773 1.82538 3.54020 3.59733 3.31126 1.86234 1.84727 3.46704 1.83515 1.85354 1.84916 1.84730 3.33391 1.86826 1.82470 1.86423 1.82380 3.32550 1.85393 1.84913 3.37282 3.46639 3.46011 1.86412 1.85989 1.86516 1.82274 3.48262 1.85125 1.84362 1.69442 1.71039 1.82917 1.85210 1.90528 1.59080 2.06955 2.06792 1.90875 1.81039 1.69897 1.72360 1.86689 2.16115 2.21938 1.91352 1.83313 1.41971 1.82689 1.79145 1.85160 1.84033 1.73871 1.56462 2.04044 2.05392 2.08338 1.87931 1.71406 1.83251 2.89522 1.79123 1.88743 1.82830 1.82646 1.77512 1.76812 2.00430 1.72811 2.04732 1.81879 1.97104 1.85185 1.71442 1.92264 1.83464 1.76352 2.42858 1.74157 1.83647 1.92530 1.74067 2.85328 2.44256 1.82388 1.62527 1.84853 1.80257 1.83679 1.72240 2.25792 1.44153 1.86855 1.80568 2.26634 1.63105 1.77833 1.84582 3.06592 2.98297 3.04454 3.02254 2.99123 3.06826 3.04143 3.12989 3.09140 2.98283 3.16397 2.95790 3.06859 3.10070 3.12867 3.23377 2.99456 3.00975 3.03549 3.09280 3.17555 3.07036 2.96532 3.29498 3.23047 3.16929 3.18383 3.14642 3.23169 3.24797 3.28292 3.15672 3.19901 3.05870 3.12144 3.24409 3.36466 3.34211 2.94259 2.91229 -1.88030 0.15446 2.26261 -0.04019 1.99457 -2.18047 -1.58502 0.11438 2.29742 0.11318 1.81259 -2.28756 -2.18255 -0.31675 1.96603 -2.45135 -0.47978 1.38602 -2.19392 2.18647 1.78036 -0.12243 -0.12059 -2.02339 -0.00473 1.79344 1.87822 -2.60679 -1.91765 -0.11947 -0.07786 1.81326 -2.49847 -1.80870 0.08241 2.05387 3.11295 0.61641 -1.22689 -1.45824 2.32841 0.48510 1.44250 -2.46726 -0.00012 -0.37643 1.99700 -1.81905 1.96892 -2.44017 -0.45807 1.41602 -1.91783 -0.04374 -1.93231 2.47844 0.31184 -1.56059 2.10186 0.22943 2.28957 -2.22337 0.09438 1.86462 -1.79165 -0.02141 2.36328 0.55132 0.45259 -1.35938 0.95476 2.85628 -0.95626 0.94526 2.72083 0.90556 -1.59249 2.87542 1.08495 -0.73033 -2.57058 1.86417 -0.13363 -0.42399 -2.27242 2.01296 1.65529 -0.19314 -2.19094 -1.21000 -2.87263 -3.05947 1.56109 0.51797 -1.14466 -0.40609 1.52895 0.42566 2.68397 -1.54853 -2.96230 0.63176 -1.26507 -1.08449 2.50957 0.61274 2.81781 -1.05101 0.86251 0.84588 -3.02295 -1.10943 -2.98488 -0.50792 1.46522 1.43014 -2.37609 -0.40294 -0.48028 1.99668 -2.31336 0.01729 -1.84202 -2.56163 1.86224 1.82676 -0.03255 2.98452 -1.06155 0.93354 -0.67732 -2.78243 1.11278 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 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Displacement|RMS Displacement| 0.000023 0.000005 0.008431 0.001196 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.642876e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1460.3617907272 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) -0.0498042726 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.132578 0.000000 7.548068 5.689097 0.000000 7.458084 5.111852 3.158445 0.000000 6.940352 4.366201 3.727114 0.989900 0.000000 4.008102 7.983317 6.179025 6.650485 6.655749 0.000000 3.449193 7.667918 6.470489 6.505464 6.390659 0.978576 0.000000 8.343889 5.687753 3.799668 0.965205 1.562690 7.496511 7.335258 0.000000 4.336269 7.453633 5.224925 5.788716 5.868838 0.981174 1.541434 6.637727 0.000000 5.469253 0.964658 5.023380 4.413913 3.675178 7.066079 6.753144 5.085612 6.518753 0.000000 5.585174 1.571647 4.258498 4.246304 3.691603 6.789447 6.611314 4.985207 6.174532 0.990819 0.000000 7.666313 4.992433 0.981309 2.789612 3.244650 6.760448 6.941088 3.378638 5.828198 4.412966 3.679479 0.000000 7.522525 4.868158 1.552383 1.811837 2.332428 6.637431 6.707972 2.426390 5.707930 4.227329 3.674214 0.979725 0.000000 4.163509 5.330077 6.018244 4.336762 3.750061 4.617573 3.883902 4.988590 4.327202 4.483810 4.828937 5.958010 5.315389 0.000000 3.522155 5.916290 6.348608 5.047608 4.559818 3.861755 3.039166 5.755980 3.738709 5.050178 5.313048 6.414851 5.861330 0.988359 0.000000 4.703841 5.784912 6.839619 4.832859 4.190143 5.364216 4.557305 5.350113 5.152417 5.021503 5.497908 6.725104 6.013724 0.965949 1.555105 0.000000 5.938060 3.213913 3.120278 4.382076 4.198008 6.341474 6.417340 5.191551 5.633511 2.711279 1.730016 2.758815 3.173386 5.570286 5.885264 6.397134 0.000000 6.478643 3.709976 2.206696 3.657165 3.651800 6.365646 6.482460 4.432327 5.555951 3.149014 2.235970 1.773359 2.251142 5.559786 5.938375 6.383117 0.985507 0.000000 5.106136 3.621913 3.256494 4.535472 4.347337 5.428534 5.521437 5.432157 4.768250 2.959123 2.105099 3.149807 3.484284 5.081815 5.256018 5.966040 0.977535 1.557341 0.000000 6.056164 3.427771 4.973332 2.703832 1.722960 6.727596 6.264892 3.179387 6.115197 2.772021 3.227787 4.451861 3.711307 2.959724 3.875565 3.243623 4.354986 4.184931 4.419211 0.000000 5.312336 3.892311 5.129579 3.015719 2.154848 5.937297 5.405473 3.606685 5.395882 3.113579 3.540107 4.775052 4.052658 1.989395 2.908305 2.346769 4.551332 4.440420 4.402487 0.971120 0.000000 5.757605 2.465397 4.843395 3.154134 2.232282 6.784805 6.368080 3.732176 6.183500 1.794534 2.323172 4.257028 3.689229 3.367313 4.173322 3.772687 3.648646 3.642763 3.779522 0.980850 1.546057 0.000000 6.011136 6.375511 4.285363 2.814827 2.954705 4.398964 4.150669 3.421324 3.674607 5.457149 5.365137 4.497003 3.792864 2.844538 3.137855 3.426171 5.396812 4.923304 5.003767 3.636458 3.092001 4.209162 0.000000 6.514858 5.921464 3.720034 1.847757 2.113595 5.166653 4.970320 2.459045 4.365305 5.051151 4.929634 3.791472 2.986131 3.251991 3.753017 3.809595 4.980421 4.399827 4.756167 3.150817 2.856589 3.738079 0.978533 0.000000 5.343174 5.912013 4.806971 3.123500 2.940077 4.342637 3.899786 3.765132 3.750864 4.995946 5.052053 4.899346 4.186216 1.873392 2.259502 2.465885 5.346960 5.024160 4.916262 3.126815 2.400898 3.708515 0.977550 1.548203 0.000000 2.742072 7.051847 7.142211 6.452557 6.084507 2.819715 1.853933 7.228154 3.143434 6.192281 6.326313 7.386381 6.992092 2.736898 1.752244 3.178425 6.625098 6.784409 5.815597 5.512347 4.567707 5.665955 4.222294 5.001990 3.577793 0.000000 1.764185 6.684269 7.286240 6.799843 6.360192 3.086551 2.233557 7.625988 3.456816 5.879201 6.021465 7.485477 7.175647 3.102421 2.213186 3.588604 6.358222 6.657610 5.523324 5.636544 4.739413 5.626065 4.846535 5.526698 4.168142 0.988638 0.000000 3.241859 7.818640 8.051455 7.193797 6.808734 3.418068 2.451871 7.914293 3.881288 6.988342 7.193661 8.294707 7.857894 3.262319 2.306780 3.451406 7.569672 7.729342 6.769804 6.169210 5.204935 6.388656 4.856652 5.681898 4.195544 0.965587 1.561834 0.000000 7.526868 7.085461 1.812639 4.304221 4.938270 5.278003 5.793050 4.960292 4.335219 6.318711 5.559733 2.791762 3.155345 6.390077 6.473413 7.260900 4.278295 3.583963 4.040795 6.138454 6.039828 6.103381 4.345215 4.123114 5.016460 6.887484 7.113799 7.758449 0.000000 6.638292 6.770345 2.184205 4.119356 4.633950 4.331242 4.813298 4.881729 3.375561 5.932201 5.248257 3.065479 3.244317 5.564216 5.570106 6.453466 4.117935 3.543782 3.691604 5.665512 5.432980 5.657131 3.650730 3.595032 4.255482 5.911154 6.152071 6.779159 0.986508 0.000000 7.627646 7.348382 2.328712 5.139843 5.707158 5.431409 6.045834 5.825205 4.556282 6.625209 5.789740 3.262284 3.821922 6.996310 7.006517 7.905585 4.318700 3.753621 4.049448 6.794788 6.692168 6.648437 5.162924 4.993172 5.764503 7.257829 7.387348 8.146008 0.965114 1.549595 0.000000 3.518628 4.580579 4.198917 5.069663 4.834136 3.776088 3.813182 6.032762 3.289983 3.765041 3.278312 4.374581 4.481558 4.183134 4.037351 5.116130 2.792887 3.184602 1.834676 4.680412 4.274044 4.232262 4.470936 4.595182 4.244938 4.190456 3.847752 5.142229 4.345891 3.633629 4.385054 0.000000 2.962156 4.068469 4.729377 5.004765 4.590834 4.029431 3.821474 5.946302 3.646087 3.233674 2.993994 4.755565 4.703120 3.511864 3.416367 4.392443 3.064356 3.521442 2.240087 4.111573 3.641850 3.646581 4.382443 4.522510 3.953042 3.745350 3.331139 4.668631 5.071606 4.327349 5.226087 0.981059 0.000000 3.098193 5.380993 4.936675 5.950694 5.740156 3.326105 3.449354 6.915635 3.045403 4.608702 4.162102 5.221586 5.372061 4.633808 4.286006 5.546917 3.626390 4.061719 2.653185 5.542739 5.046116 5.120830 5.025622 5.292519 4.792508 4.026946 3.581468 4.935715 4.790507 4.036160 4.708438 0.978520 1.556946 0.000000 5.124016 6.420043 3.419528 4.211611 4.435564 2.802533 3.119543 5.078135 1.832912 5.488683 5.013584 4.029035 3.918696 4.147718 3.968895 5.055063 4.311067 4.006966 3.614872 5.035653 4.531177 5.088900 2.750505 3.097086 3.089703 4.157369 4.441603 5.021759 2.743648 1.759779 3.169244 2.763121 3.255105 3.041361 0.000000 5.304842 6.281452 3.519390 3.539637 3.752584 3.195808 3.266230 4.364180 2.288685 5.330872 4.984893 3.998639 3.650848 3.500109 3.454789 4.349392 4.554415 4.165255 3.965023 4.401245 3.865936 4.620356 1.764229 2.184169 2.178143 3.969835 4.402243 4.785900 3.139182 2.240942 3.776265 3.224782 3.468615 3.648991 0.986448 0.000000 4.452773 5.622320 3.413899 4.253746 4.300662 2.961727 3.163219 5.190070 2.127128 4.704589 4.215376 3.870228 3.831044 3.903770 3.747683 4.860947 3.557412 3.433358 2.768498 4.653587 4.169921 4.541666 3.143435 3.384187 3.233697 3.972536 4.052436 4.909045 3.110680 2.204806 3.395530 1.784819 2.315964 2.175683 0.984211 1.565940 0.000000 2.804660 7.023811 6.481408 7.479157 7.293684 2.745883 2.971323 8.432312 3.011245 6.275374 5.929140 6.899073 7.031086 5.459285 4.810181 6.279483 5.435289 5.858645 4.464729 7.030720 6.382639 6.704177 6.007347 6.503585 5.753233 3.846238 3.317586 4.555882 5.942044 5.128443 5.771428 2.783085 3.104183 1.831010 3.941437 4.605005 3.389868 0.000000 3.123716 7.413147 6.328732 7.208202 7.096754 1.781110 2.139055 8.137391 2.160338 6.589421 6.253761 6.828887 6.885497 5.160929 4.446240 5.974782 5.740412 6.014886 4.765086 6.960550 6.250302 6.766085 5.450680 6.044287 5.265501 3.374877 3.080190 4.066813 5.613005 4.738179 5.529984 3.020303 3.357638 2.207409 3.414604 4.050594 3.078959 0.987002 0.000000 3.542459 7.753764 7.025416 8.292373 8.153691 3.294989 3.675894 9.247501 3.628888 7.049574 6.642644 7.496992 7.718801 6.419855 5.754042 7.235698 6.004475 6.449272 5.054445 7.945879 7.323575 7.586168 6.849826 7.341764 6.655688 4.691344 4.162299 5.326374 6.354851 5.611983 6.054079 3.528862 3.954509 2.554114 4.605330 5.359531 4.119226 0.964555 1.569440 0.000000 2.829552 3.495999 5.963146 5.314019 4.605349 5.124173 4.589908 6.138400 4.893680 2.777317 3.131065 5.763295 5.487935 2.862879 2.970693 3.466426 4.071010 4.559701 3.555565 3.475416 2.959141 3.010833 4.806981 4.924783 4.070428 3.701897 3.219154 4.433800 6.581353 5.840196 6.872360 2.812665 1.834335 3.251319 4.645870 4.528511 3.841776 4.375633 4.629342 5.260565 0.000000 3.735452 2.518794 5.633397 4.962149 4.203276 5.833669 5.378938 5.751132 5.479362 1.815894 2.283069 5.290777 5.037074 3.332298 3.665935 3.905471 3.498871 4.015808 3.195122 3.033019 2.787929 2.353062 5.000600 4.924361 4.334323 4.599274 4.176758 5.350983 6.501361 5.870512 6.797994 3.004265 2.130937 3.636856 4.922754 4.785939 4.090675 5.017144 5.318720 5.863593 0.979637 0.000000 0.974756 5.166720 6.983729 6.774755 6.194972 4.349108 3.795608 7.652419 4.468833 4.512899 4.680888 7.000640 6.837248 3.686166 3.247335 4.264733 5.190893 5.755462 4.431244 5.228758 4.553287 4.860051 5.627803 6.011390 4.925184 2.984753 2.118157 3.614181 7.175335 6.328623 7.319930 3.035922 2.295371 2.866204 4.902999 5.013598 4.137563 3.165864 3.525291 3.982631 1.884225 2.769267 0.000000 3.141121 3.920338 5.893318 4.826265 4.103849 4.909218 4.279758 5.608609 4.649583 3.125882 3.532360 5.715703 5.292338 1.903626 2.139486 2.503052 4.474215 4.776315 3.976622 2.954282 2.247707 2.760896 4.084164 4.259814 3.260582 3.222280 2.976797 3.919306 6.473294 5.693461 6.885888 3.170479 2.248119 3.653654 4.396491 4.091251 3.743193 4.708135 4.763165 5.647932 0.975599 1.559032 2.337111 0.000000 0.978067 6.344492 7.158790 7.458166 7.045933 3.478616 3.136737 8.382269 3.814439 5.648138 5.591126 7.371342 7.328980 4.581686 3.917383 5.250024 5.654093 6.186990 4.752561 6.366532 5.653001 6.034861 5.997165 6.502997 5.460683 3.002818 2.132873 3.615675 6.982337 6.109927 6.989508 3.062113 2.769266 2.424660 4.673073 5.023470 4.000109 1.842926 2.284123 2.570006 3.232835 4.054750 1.547243 3.601504 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:3.6401,-1.1726,-1.0319;-1.9797,-3.1486,-2.4886;-3.166,2.0466,-.4965;-3.2986,-.3369,1.5717;-2.8927,-1.2013,1.3112;2.8278,2.1864,.9984;2.9986,1.2753,1.3119;-4.0581,-.5539,2.1264;1.8489,2.2389,.9572;-1.5939,-2.5249,-1.8619;-1.8053,-1.615,-2.1923;-3.638,1.216,-.7208;-3.5682,.6652,.0864;.7559,-1.8415,1.8953;1.6311,-1.3843,1.8533;.8796,-2.5781,2.5079;-1.9574,.0639,-2.5808;-2.5636,.4706,-1.9187;-1.062,.3508,-2.3135;-1.9313,-2.5674,.8892;-1.0472,-2.3077,1.1956;-1.8577,-2.5988,-.0884;-.818,.3928,2.6841;-1.7308,.1942,2.3928;-.3124,-.4196,2.4838;3.1504,-.5508,1.5934;3.4254,-.8254,.6844;3.8504,-.8508,2.1871;-2.1795,3.4958,-.0359;-1.3478,3.0272,.2129;-1.9542,4.0083,-.822;.5996,.5196,-1.5542;.7911,-.4116,-1.3121;1.4704,.9159,-1.7596;.0471,2.0582,.6734;-.2605,1.4716,1.4043;.1742,1.463,-.1001;3.1922,1.528,-1.6424;3.1567,1.8986,-.7283;3.6504,2.1745,-2.1922;1.0032,-2.1942,-.935;.1385,-2.4401,-1.3242;2.7655,-1.5753,-1.1835;.8734,-2.212,.0317;3.5555,-.2577,-1.3674; 0.3316746 0.2360732 0.2132810 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= 1.16D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 518 518 522 522 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23071470137 -1147.23071470 1 1.143310619481e+03 -5.631403804665e+03 1.880536367379e+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. 13761 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.55D+01 1.21D+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= 1.93D+00 1.23D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 1.85D-02 1.20D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 5.85D-05 5.18D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 9.59D-08 1.61D-05. 73 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.03D-10 5.87D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 8.11D-14 2.72D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 6.81D-16 1.75D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 1.93D-15 4.54D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 9.82D-16 2.43D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 6.22D-15 7.87D-09. 1 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 2.45D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 766 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.884 -0.065 169.495 -0.622 -1.683 168.030 158.113 0.786 156.941 -0.363 -2.433 155.757 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17771.300S Thu Jul 18 17:05:51 2024 -19.13496 -19.13274 -19.12942 -19.12861 -19.12745 -19.12213 -19.12053 -19.12041 -19.12025 -19.11869 -19.11555 -19.11531 -19.11336 -19.11148 -19.10950 -1.03298 -1.02511 -1.02412 -1.02023 -1.01679 -1.01477 -1.01056 -1.00770 -1.00651 -1.00411 -1.00133 -0.99704 -0.99435 -0.98821 -0.98699 -0.55033 -0.54727 -0.54518 -0.53960 -0.53836 -0.53396 -0.53189 -0.53034 -0.52863 -0.52737 -0.52388 -0.52141 -0.51912 -0.51720 -0.51603 -0.45334 -0.43957 -0.42802 -0.42654 -0.41555 -0.41224 -0.41031 -0.39926 -0.39588 -0.39176 -0.38955 -0.38179 -0.37966 -0.37512 -0.36514 -0.33515 -0.33014 -0.32962 -0.32879 -0.32662 -0.32479 -0.32458 -0.32198 -0.32005 -0.31889 -0.31750 -0.31635 -0.31594 -0.31428 -0.31111 -0.00227 0.02667 0.03321 0.03962 0.05626 0.06658 0.07033 0.07948 0.08177 0.09499 0.10009 0.10622 0.10861 0.11351 0.11515 0.12016 0.12094 0.13360 0.13581 0.14032 0.14717 0.15029 0.15510 0.16070 0.16185 0.16463 0.17205 0.17705 0.17866 0.18318 0.18867 0.19325 0.19502 0.20212 0.20473 0.20765 0.21275 0.21637 0.22140 0.22347 0.22628 0.22803 0.23150 0.23487 0.24338 0.24561 0.24713 0.25056 0.25596 0.25840 0.26334 0.26664 0.26790 0.26956 0.27108 0.27636 0.27794 0.28006 0.28372 0.28576 0.28639 0.29046 0.29345 0.29736 0.29953 0.30347 0.30634 0.31063 0.31212 0.31693 0.33747 0.33848 0.35726 0.36886 0.37604 0.39354 0.40252 0.41570 0.42880 0.43906 0.45715 0.46000 0.46931 0.47033 0.47563 0.48015 0.49604 0.50053 0.51284 0.52364 0.53021 0.53466 0.54973 0.55132 0.56117 0.56702 0.57334 0.57734 0.58098 0.58701 0.59497 0.60067 0.61053 0.61571 0.61944 0.62327 0.63253 0.64238 0.65113 0.65402 0.65834 0.66420 0.67268 0.67748 0.68765 0.69439 0.69645 0.71662 0.72851 0.74685 0.94233 0.95861 0.96187 0.96994 0.97634 0.97957 0.98390 0.99015 0.99531 1.00132 1.01157 1.01760 1.02145 1.03293 1.03625 1.04707 1.04924 1.05274 1.05697 1.05770 1.06257 1.06589 1.07063 1.07612 1.08208 1.08411 1.08754 1.09843 1.09966 1.10458 1.11102 1.11344 1.11782 1.12511 1.12889 1.13683 1.13997 1.15016 1.15274 1.16218 1.16953 1.17965 1.19749 1.21122 1.21659 1.24221 1.25935 1.26604 1.27083 1.27771 1.29186 1.29299 1.30255 1.30518 1.30726 1.31978 1.32446 1.33366 1.33982 1.34606 1.35125 1.36000 1.36722 1.37150 1.38718 1.39361 1.39681 1.40755 1.41030 1.42284 1.43506 1.44281 1.44548 1.44979 1.46031 1.46417 1.47467 1.47860 1.48993 1.49849 1.50256 1.50586 1.51390 1.52990 1.53538 1.54449 1.55601 1.56173 1.58054 1.58726 1.59881 1.60768 1.62141 1.62704 1.63798 1.64615 1.64991 1.65904 1.66685 1.67671 1.69045 1.70380 1.71562 1.72627 1.73145 1.74715 1.75535 1.76338 1.76784 1.77227 1.78052 1.79341 1.79478 1.80148 1.81640 1.82302 1.83083 1.83462 1.85417 1.88428 2.02892 2.03285 2.04162 2.04555 2.05750 2.06593 2.15519 2.16726 2.21162 2.25436 2.26853 2.29244 2.29678 2.30516 2.31642 2.32896 2.33855 2.34191 2.36518 2.38612 2.39554 2.40206 2.41120 2.41925 2.43895 2.44736 2.46569 2.47607 2.50270 2.52520 2.55263 2.56514 2.57585 2.59738 2.60521 2.64751 2.68767 2.69302 2.70682 2.70853 2.72425 2.73222 2.74050 2.75216 2.75388 2.76491 2.77330 2.78050 2.79852 2.79956 2.80481 2.81279 2.81583 2.82678 2.84456 2.85699 2.86640 2.88784 2.89402 2.91414 3.06732 3.07251 3.07677 3.07909 3.08634 3.08838 3.09204 3.09417 3.10025 3.10561 3.11270 3.11709 3.12184 3.12590 3.12921 3.13359 3.14166 3.14463 3.15420 3.15904 3.16028 3.16960 3.17203 3.17619 3.18580 3.18924 3.19940 3.20470 3.21680 3.23642 3.29411 3.30004 3.30607 3.30768 3.31642 3.32213 3.32816 3.33869 3.34197 3.34806 3.35804 3.35920 3.36980 3.38457 3.40122 3.67766 3.70112 3.70857 3.71470 3.72198 3.72570 3.72714 3.73466 3.74224 3.74833 3.75682 3.76674 3.77420 3.80230 3.80961 3.91006 3.91680 3.92160 3.92349 3.93647 3.93768 3.94292 3.94566 3.95960 3.96268 3.96633 3.98130 3.99271 3.99814 4.01181 5.01146 5.01438 5.02032 5.02370 5.03174 5.03748 5.04372 5.04645 5.05671 5.06725 5.07313 5.07718 5.10232 5.14379 5.23677 5.37071 5.38561 5.39412 5.41201 5.42365 5.43539 5.45176 5.45778 5.46814 5.48061 5.48201 5.49307 5.51749 5.56639 5.60764 5.65046 5.65707 5.66240 5.67213 5.67842 5.68349 5.69180 5.71284 5.72899 5.74377 5.74941 5.76367 5.79088 5.81755 5.86052 49.88152 49.90459 49.91259 49.91481 49.91899 49.92474 49.92715 49.93084 49.94003 49.94469 49.94976 49.96094 49.96695 49.96849 49.99079 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 -0.742059 0.360689 0.397783 -0.768474 0.428218 -0.739930 0.364868 0.344352 0.371650 -0.792696 0.413014 -0.790259 0.381931 -0.762570 0.430299 0.334322 -0.780205 0.420762 0.366362 -0.764264 0.382923 0.412167 -0.777859 0.385067 0.378671 -0.736851 0.415966 0.338533 -0.742124 0.408989 0.312407 -0.805623 0.392551 0.411679 -0.860947 0.445825 0.430149 -0.784275 0.396376 0.369377 -0.779679 0.416999 0.370664 0.355873 0.389347 -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 0.017952 0.004096 -0.003413 -0.018993 -0.010545 0.002052 0.006919 0.030826 -0.014122 0.017648 -0.020727 -0.001392 0.015027 -0.018523 -0.006806 0.00000 2.09623236e+00 -2.74579037e+00 6.25602652e-01 1.70884139e+02 -6.49520205e-02 1.69495354e+02 -6.22355767e-01 -1.68250871e+00 1.68029673e+02 -13.9182 -1.6081 0.0003 0.0007 0.0012 10.6241 29.7933 40.5176 42.3253 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 29.4521 40.3591 42.2451 49.0226 52.2458 56.1320 62.9434 64.8463 66.6240 69.3022 75.3013 76.8518 85.1605 96.4325 99.6398 123.4964 139.2564 141.8527 157.1069 168.6028 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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/CONF268/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/ CONF268 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 1460.3617907272 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) -0.0498042726 PCM SMD-Coulomb. 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3.641850 3.646581 4.382443 4.522510 3.953042 3.745350 3.331139 4.668631 5.071606 4.327349 5.226087 0.981059 0.000000 3.098193 5.380993 4.936675 5.950694 5.740156 3.326105 3.449354 6.915635 3.045403 4.608702 4.162102 5.221586 5.372061 4.633808 4.286006 5.546917 3.626390 4.061719 2.653185 5.542739 5.046116 5.120830 5.025622 5.292519 4.792508 4.026946 3.581468 4.935715 4.790507 4.036160 4.708438 0.978520 1.556946 0.000000 5.124016 6.420043 3.419528 4.211611 4.435564 2.802533 3.119543 5.078135 1.832912 5.488683 5.013584 4.029035 3.918696 4.147718 3.968895 5.055063 4.311067 4.006966 3.614872 5.035653 4.531177 5.088900 2.750505 3.097086 3.089703 4.157369 4.441603 5.021759 2.743648 1.759779 3.169244 2.763121 3.255105 3.041361 0.000000 5.304842 6.281452 3.519390 3.539637 3.752584 3.195808 3.266230 4.364180 2.288685 5.330872 4.984893 3.998639 3.650848 3.500109 3.454789 4.349392 4.554415 4.165255 3.965023 4.401245 3.865936 4.620356 1.764229 2.184169 2.178143 3.969835 4.402243 4.785900 3.139182 2.240942 3.776265 3.224782 3.468615 3.648991 0.986448 0.000000 4.452773 5.622320 3.413899 4.253746 4.300662 2.961727 3.163219 5.190070 2.127128 4.704589 4.215376 3.870228 3.831044 3.903770 3.747683 4.860947 3.557412 3.433358 2.768498 4.653587 4.169921 4.541666 3.143435 3.384187 3.233697 3.972536 4.052436 4.909045 3.110680 2.204806 3.395530 1.784819 2.315964 2.175683 0.984211 1.565940 0.000000 2.804660 7.023811 6.481408 7.479157 7.293684 2.745883 2.971323 8.432312 3.011245 6.275374 5.929140 6.899073 7.031086 5.459285 4.810181 6.279483 5.435289 5.858645 4.464729 7.030720 6.382639 6.704177 6.007347 6.503585 5.753233 3.846238 3.317586 4.555882 5.942044 5.128443 5.771428 2.783085 3.104183 1.831010 3.941437 4.605005 3.389868 0.000000 3.123716 7.413147 6.328732 7.208202 7.096754 1.781110 2.139055 8.137391 2.160338 6.589421 6.253761 6.828887 6.885497 5.160929 4.446240 5.974782 5.740412 6.014886 4.765086 6.960550 6.250302 6.766085 5.450680 6.044287 5.265501 3.374877 3.080190 4.066813 5.613005 4.738179 5.529984 3.020303 3.357638 2.207409 3.414604 4.050594 3.078959 0.987002 0.000000 3.542459 7.753764 7.025416 8.292373 8.153691 3.294989 3.675894 9.247501 3.628888 7.049574 6.642644 7.496992 7.718801 6.419855 5.754042 7.235698 6.004475 6.449272 5.054445 7.945879 7.323575 7.586168 6.849826 7.341764 6.655688 4.691344 4.162299 5.326374 6.354851 5.611983 6.054079 3.528862 3.954509 2.554114 4.605330 5.359531 4.119226 0.964555 1.569440 0.000000 2.829552 3.495999 5.963146 5.314019 4.605349 5.124173 4.589908 6.138400 4.893680 2.777317 3.131065 5.763295 5.487935 2.862879 2.970693 3.466426 4.071010 4.559701 3.555565 3.475416 2.959141 3.010833 4.806981 4.924783 4.070428 3.701897 3.219154 4.433800 6.581353 5.840196 6.872360 2.812665 1.834335 3.251319 4.645870 4.528511 3.841776 4.375633 4.629342 5.260565 0.000000 3.735452 2.518794 5.633397 4.962149 4.203276 5.833669 5.378938 5.751132 5.479362 1.815894 2.283069 5.290777 5.037074 3.332298 3.665935 3.905471 3.498871 4.015808 3.195122 3.033019 2.787929 2.353062 5.000600 4.924361 4.334323 4.599274 4.176758 5.350983 6.501361 5.870512 6.797994 3.004265 2.130937 3.636856 4.922754 4.785939 4.090675 5.017144 5.318720 5.863593 0.979637 0.000000 0.974756 5.166720 6.983729 6.774755 6.194972 4.349108 3.795608 7.652419 4.468833 4.512899 4.680888 7.000640 6.837248 3.686166 3.247335 4.264733 5.190893 5.755462 4.431244 5.228758 4.553287 4.860051 5.627803 6.011390 4.925184 2.984753 2.118157 3.614181 7.175335 6.328623 7.319930 3.035922 2.295371 2.866204 4.902999 5.013598 4.137563 3.165864 3.525291 3.982631 1.884225 2.769267 0.000000 3.141121 3.920338 5.893318 4.826265 4.103849 4.909218 4.279758 5.608609 4.649583 3.125882 3.532360 5.715703 5.292338 1.903626 2.139486 2.503052 4.474215 4.776315 3.976622 2.954282 2.247707 2.760896 4.084164 4.259814 3.260582 3.222280 2.976797 3.919306 6.473294 5.693461 6.885888 3.170479 2.248119 3.653654 4.396491 4.091251 3.743193 4.708135 4.763165 5.647932 0.975599 1.559032 2.337111 0.000000 0.978067 6.344492 7.158790 7.458166 7.045933 3.478616 3.136737 8.382269 3.814439 5.648138 5.591126 7.371342 7.328980 4.581686 3.917383 5.250024 5.654093 6.186990 4.752561 6.366532 5.653001 6.034861 5.997165 6.502997 5.460683 3.002818 2.132873 3.615675 6.982337 6.109927 6.989508 3.062113 2.769266 2.424660 4.673073 5.023470 4.000109 1.842926 2.284123 2.570006 3.232835 4.054750 1.547243 3.601504 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:3.6401,-1.1726,-1.0319;-1.9797,-3.1486,-2.4886;-3.166,2.0466,-.4965;-3.2986,-.3369,1.5717;-2.8927,-1.2013,1.3112;2.8278,2.1864,.9984;2.9986,1.2753,1.3119;-4.0581,-.5539,2.1264;1.8489,2.2389,.9572;-1.5939,-2.5249,-1.8619;-1.8053,-1.615,-2.1923;-3.638,1.216,-.7208;-3.5682,.6652,.0864;.7559,-1.8415,1.8953;1.6311,-1.3843,1.8533;.8796,-2.5781,2.5079;-1.9574,.0639,-2.5808;-2.5636,.4706,-1.9187;-1.062,.3508,-2.3135;-1.9313,-2.5674,.8892;-1.0472,-2.3077,1.1956;-1.8577,-2.5988,-.0884;-.818,.3928,2.6841;-1.7308,.1942,2.3928;-.3124,-.4196,2.4838;3.1504,-.5508,1.5934;3.4254,-.8254,.6844;3.8504,-.8508,2.1871;-2.1795,3.4958,-.0359;-1.3478,3.0272,.2129;-1.9542,4.0083,-.822;.5996,.5196,-1.5542;.7911,-.4116,-1.3121;1.4704,.9159,-1.7596;.0471,2.0582,.6734;-.2605,1.4716,1.4043;.1742,1.463,-.1001;3.1922,1.528,-1.6424;3.1567,1.8986,-.7283;3.6504,2.1745,-2.1922;1.0032,-2.1942,-.935;.1385,-2.4401,-1.3242;2.7655,-1.5753,-1.1835;.8734,-2.212,.0317;3.5555,-.2577,-1.3674; 0.3316746 0.2360732 0.2132810 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= 1.16D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 518 518 522 522 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23071470136 -1147.23071470 1 1.143310630358e+03 -5.631403807767e+03 1.880536359603e+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. PT240.200S Thu Jul 18 17:06:08 2024 -19.13496 -19.13274 -19.12942 -19.12861 -19.12745 -19.12213 -19.12053 -19.12041 -19.12025 -19.11869 -19.11555 -19.11531 -19.11336 -19.11148 -19.10950 -1.03298 -1.02511 -1.02412 -1.02023 -1.01679 -1.01477 -1.01056 -1.00770 -1.00651 -1.00411 -1.00133 -0.99704 -0.99435 -0.98821 -0.98699 -0.55033 -0.54727 -0.54518 -0.53960 -0.53836 -0.53396 -0.53189 -0.53034 -0.52863 -0.52737 -0.52388 -0.52141 -0.51912 -0.51720 -0.51603 -0.45334 -0.43957 -0.42802 -0.42654 -0.41555 -0.41224 -0.41031 -0.39926 -0.39588 -0.39176 -0.38955 -0.38179 -0.37966 -0.37512 -0.36514 -0.33515 -0.33014 -0.32962 -0.32879 -0.32662 -0.32479 -0.32458 -0.32198 -0.32005 -0.31889 -0.31750 -0.31635 -0.31594 -0.31428 -0.31111 -0.00227 0.02667 0.03321 0.03962 0.05626 0.06658 0.07033 0.07948 0.08177 0.09499 0.10009 0.10622 0.10861 0.11351 0.11515 0.12016 0.12094 0.13360 0.13581 0.14032 0.14717 0.15029 0.15510 0.16070 0.16185 0.16463 0.17205 0.17705 0.17866 0.18318 0.18867 0.19325 0.19502 0.20212 0.20473 0.20765 0.21275 0.21637 0.22140 0.22347 0.22628 0.22803 0.23150 0.23487 0.24338 0.24561 0.24713 0.25056 0.25596 0.25840 0.26334 0.26664 0.26790 0.26956 0.27108 0.27636 0.27794 0.28006 0.28372 0.28576 0.28639 0.29046 0.29345 0.29736 0.29953 0.30347 0.30634 0.31063 0.31212 0.31693 0.33747 0.33848 0.35726 0.36886 0.37604 0.39354 0.40252 0.41570 0.42880 0.43906 0.45715 0.46000 0.46931 0.47033 0.47563 0.48015 0.49604 0.50053 0.51284 0.52364 0.53021 0.53466 0.54973 0.55132 0.56117 0.56702 0.57334 0.57734 0.58098 0.58701 0.59497 0.60067 0.61053 0.61571 0.61944 0.62327 0.63253 0.64238 0.65113 0.65402 0.65834 0.66420 0.67268 0.67748 0.68765 0.69439 0.69645 0.71662 0.72851 0.74685 0.94233 0.95861 0.96187 0.96994 0.97634 0.97957 0.98390 0.99015 0.99531 1.00132 1.01157 1.01760 1.02145 1.03293 1.03625 1.04707 1.04924 1.05274 1.05697 1.05770 1.06257 1.06589 1.07063 1.07612 1.08208 1.08411 1.08754 1.09843 1.09966 1.10458 1.11102 1.11344 1.11782 1.12511 1.12889 1.13683 1.13997 1.15016 1.15274 1.16218 1.16953 1.17965 1.19749 1.21122 1.21659 1.24221 1.25935 1.26604 1.27083 1.27771 1.29186 1.29299 1.30255 1.30518 1.30726 1.31978 1.32446 1.33366 1.33982 1.34606 1.35125 1.36000 1.36722 1.37150 1.38718 1.39361 1.39681 1.40755 1.41030 1.42284 1.43506 1.44281 1.44548 1.44979 1.46031 1.46417 1.47467 1.47860 1.48993 1.49849 1.50256 1.50586 1.51390 1.52990 1.53538 1.54449 1.55601 1.56173 1.58054 1.58726 1.59881 1.60768 1.62141 1.62704 1.63798 1.64615 1.64991 1.65904 1.66685 1.67671 1.69045 1.70380 1.71562 1.72627 1.73145 1.74715 1.75535 1.76338 1.76784 1.77227 1.78052 1.79341 1.79478 1.80148 1.81640 1.82302 1.83083 1.83462 1.85417 1.88428 2.02892 2.03285 2.04162 2.04555 2.05750 2.06593 2.15519 2.16726 2.21162 2.25436 2.26853 2.29244 2.29678 2.30516 2.31642 2.32896 2.33855 2.34191 2.36518 2.38612 2.39554 2.40206 2.41120 2.41925 2.43895 2.44736 2.46569 2.47607 2.50270 2.52520 2.55263 2.56514 2.57585 2.59738 2.60521 2.64751 2.68767 2.69302 2.70682 2.70853 2.72425 2.73222 2.74050 2.75216 2.75388 2.76491 2.77330 2.78050 2.79852 2.79956 2.80481 2.81279 2.81583 2.82678 2.84456 2.85699 2.86640 2.88784 2.89402 2.91414 3.06732 3.07251 3.07677 3.07909 3.08634 3.08838 3.09204 3.09417 3.10025 3.10561 3.11270 3.11709 3.12184 3.12590 3.12921 3.13359 3.14166 3.14463 3.15420 3.15904 3.16028 3.16960 3.17203 3.17619 3.18580 3.18924 3.19940 3.20470 3.21680 3.23642 3.29411 3.30004 3.30607 3.30768 3.31642 3.32213 3.32816 3.33869 3.34197 3.34806 3.35804 3.35920 3.36980 3.38457 3.40122 3.67766 3.70112 3.70857 3.71470 3.72198 3.72570 3.72714 3.73466 3.74224 3.74833 3.75682 3.76674 3.77420 3.80230 3.80961 3.91006 3.91680 3.92160 3.92349 3.93647 3.93768 3.94292 3.94566 3.95960 3.96268 3.96633 3.98130 3.99271 3.99814 4.01181 5.01146 5.01438 5.02032 5.02370 5.03174 5.03748 5.04372 5.04645 5.05671 5.06725 5.07313 5.07718 5.10232 5.14379 5.23677 5.37071 5.38561 5.39412 5.41201 5.42365 5.43539 5.45176 5.45778 5.46814 5.48061 5.48201 5.49307 5.51749 5.56639 5.60764 5.65046 5.65707 5.66240 5.67213 5.67842 5.68349 5.69180 5.71284 5.72899 5.74377 5.74941 5.76367 5.79088 5.81755 5.86052 49.88152 49.90459 49.91259 49.91481 49.91899 49.92474 49.92715 49.93084 49.94003 49.94469 49.94976 49.96094 49.96695 49.96849 49.99079 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 -0.742059 0.360689 0.397783 -0.768474 0.428218 -0.739930 0.364868 0.344352 0.371650 -0.792696 0.413014 -0.790259 0.381932 -0.762570 0.430299 0.334322 -0.780205 0.420762 0.366362 -0.764264 0.382923 0.412167 -0.777859 0.385067 0.378671 -0.736851 0.415966 0.338533 -0.742124 0.408989 0.312407 -0.805622 0.392551 0.411679 -0.860948 0.445825 0.430149 -0.784275 0.396376 0.369377 -0.779679 0.416999 0.370664 0.355873 0.389347 -0.00000 5.3281 -6.9791 1.5901 8.9233 -112.8798 -104.1177 -103.0811 13.3624 -1.8543 -21.7222 -6.1869 2.5752 3.6118 13.3624 -1.8543 -21.7222 53.2380 -32.9192 15.6267 8.2636 -41.5714 71.6688 36.3676 -50.3223 -58.5372 -69.2558 -3634.3836 -2081.1165 -1671.8133 310.2175 -129.6974 48.2113 -163.0608 -35.2521 -90.4515 -1049.2821 -685.2041 -463.6493 -184.4815 100.0866 65.1863 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF268 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2307147 RMSD=1.153e-09 Dipole=2.2706463,2.1408416,1.6080727 Quadrupole=-5.5363859,19.840527,-14.3041411,-5.4222495,-5.784883,0.3397245 PG=C01 [X(H30O15)] 0 3.5670445372 -0.2938675218 1.6892158278 0 -2.0750018431 0.6297107827 3.9079610787 0 -3.2901400587 -1.4539555616 -1.2444755996 0 -3.1067375734 1.6885033459 -0.9854537436 0 -2.6901769095 2.0640599553 -0.1697725328 0 2.8107566885 -1.1095820553 -2.1614360918 0 3.0531692121 -0.2698116665 -1.7213981473 0 -3.7962487096 2.3118555872 -1.2455067088 0 1.8312838371 -1.0742340383 -2.2071149161 0 -1.6570901328 0.6000797082 3.0390320101 0 -1.9414743957 -0.2466338557 2.6101685286 0 -3.7440270579 -0.9856193077 -0.5112529238 0 -3.5689118102 -0.0360676312 -0.6772250294 0 1.0237810258 2.5478309782 0.0184776821 0 1.8687708341 2.1090208035 -0.2466490437 0 1.2414681332 3.4830876575 0.1231927778 0 -2.2077563571 -1.6766115111 1.6735727625 0 -2.762406693 -1.427392245 0.8980229944 0 -1.3039438501 -1.7792981174 1.3155884459 0 -1.714958844 2.6171929174 1.1385034904 0 -0.8172565475 2.5623295058 0.7721768584 0 -1.7382452339 1.9376179261 1.8454000717 0 -0.5628232035 1.7133628893 -2.1900845169 0 -1.4902867352 1.7392165897 -1.8791658884 0 -0.0435210692 2.0850020394 -1.4499403616 0 3.3150234185 1.1868602625 -0.6048829336 0 3.5097630548 0.7045590173 0.2358710725 0 4.0838401848 1.7448793099 -0.777783604 0 -2.3291410264 -2.2388247987 -2.5658838408 0 -1.4563328948 -1.8216259814 -2.3726259696 0 -2.2071273342 -3.1771856595 -2.3760506778 0 0.4159954478 -1.5296831473 0.7277636082 0 0.6727587136 -0.72869444 1.2327066141 0 1.2429782977 -2.041534443 0.6200222973 0 0.0202009635 -0.9636847805 -1.947648355 0 -0.1857272619 -0.0043083926 -2.0489932056 0 0.0959726794 -1.1109501398 -0.9774716511 0 2.9382530118 -2.5626611916 0.1649730761 0 2.9777835403 -2.168444985 -0.7390207304 0 3.3093903396 -3.4507863781 0.1028690702 0 1.0021357581 0.7591896275 2.2537340176 0 0.114803795 0.7436755533 2.6685709866 0 2.7007713604 -0.0304462674 2.0502274783 0 0.9707123585 1.4711688632 1.5874817965 0 3.4079218376 -1.1607410227 1.2651577917 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:3.567,-.2939,1.6892;-2.075,.6297,3.908;-3.2901,-1.454,-1.2445;-3.1067,1.6885,-.9855;-2.6902,2.0641,-.1698;2.8108,-1.1096,-2.1614;3.0532,-.2698,-1.7214;-3.7962,2.3119,-1.2455;1.8313,-1.0742,-2.2071;-1.6571,.6001,3.039;-1.9415,-.2466,2.6102;-3.744,-.9856,-.5113;-3.5689,-.0361,-.6772;1.0238,2.5478,.0185;1.8688,2.109,-.2466;1.2415,3.4831,.1232;-2.2078,-1.6766,1.6736;-2.7624,-1.4274,.898;-1.3039,-1.7793,1.3156;-1.715,2.6172,1.1385;-.8173,2.5623,.7722;-1.7382,1.9376,1.8454;-.5628,1.7134,-2.1901;-1.4903,1.7392,-1.8792;-.0435,2.085,-1.4499;3.315,1.1869,-.6049;3.5098,.7046,.2359;4.0838,1.7449,-.7778;-2.3291,-2.2388,-2.5659;-1.4563,-1.8216,-2.3726;-2.2071,-3.1772,-2.3761;.416,-1.5297,.7278;.6728,-.7287,1.2327;1.243,-2.0415,.62;.0202,-.9637,-1.9476;-.1857,-.0043,-2.049;.096,-1.111,-.9775;2.9383,-2.5627,.165;2.9778,-2.1684,-.739;3.3094,-3.4508,.1029;1.0021,.7592,2.2537;.1148,.7437,2.6686;2.7008,-.0304,2.0502;.9707,1.4712,1.5875;3.4079,-1.1607,1.2652; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF268/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/ CONF268 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 1460.3617907272 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) -0.0498042726 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.132578 0.000000 7.548068 5.689097 0.000000 7.458084 5.111852 3.158445 0.000000 6.940352 4.366201 3.727114 0.989900 0.000000 4.008102 7.983317 6.179025 6.650485 6.655749 0.000000 3.449193 7.667918 6.470489 6.505464 6.390659 0.978576 0.000000 8.343889 5.687753 3.799668 0.965205 1.562690 7.496511 7.335258 0.000000 4.336269 7.453633 5.224925 5.788716 5.868838 0.981174 1.541434 6.637727 0.000000 5.469253 0.964658 5.023380 4.413913 3.675178 7.066079 6.753144 5.085612 6.518753 0.000000 5.585174 1.571647 4.258498 4.246304 3.691603 6.789447 6.611314 4.985207 6.174532 0.990819 0.000000 7.666313 4.992433 0.981309 2.789612 3.244650 6.760448 6.941088 3.378638 5.828198 4.412966 3.679479 0.000000 7.522525 4.868158 1.552383 1.811837 2.332428 6.637431 6.707972 2.426390 5.707930 4.227329 3.674214 0.979725 0.000000 4.163509 5.330077 6.018244 4.336762 3.750061 4.617573 3.883902 4.988590 4.327202 4.483810 4.828937 5.958010 5.315389 0.000000 3.522155 5.916290 6.348608 5.047608 4.559818 3.861755 3.039166 5.755980 3.738709 5.050178 5.313048 6.414851 5.861330 0.988359 0.000000 4.703841 5.784912 6.839619 4.832859 4.190143 5.364216 4.557305 5.350113 5.152417 5.021503 5.497908 6.725104 6.013724 0.965949 1.555105 0.000000 5.938060 3.213913 3.120278 4.382076 4.198008 6.341474 6.417340 5.191551 5.633511 2.711279 1.730016 2.758815 3.173386 5.570286 5.885264 6.397134 0.000000 6.478643 3.709976 2.206696 3.657165 3.651800 6.365646 6.482460 4.432327 5.555951 3.149014 2.235970 1.773359 2.251142 5.559786 5.938375 6.383117 0.985507 0.000000 5.106136 3.621913 3.256494 4.535472 4.347337 5.428534 5.521437 5.432157 4.768250 2.959123 2.105099 3.149807 3.484284 5.081815 5.256018 5.966040 0.977535 1.557341 0.000000 6.056164 3.427771 4.973332 2.703832 1.722960 6.727596 6.264892 3.179387 6.115197 2.772021 3.227787 4.451861 3.711307 2.959724 3.875565 3.243623 4.354986 4.184931 4.419211 0.000000 5.312336 3.892311 5.129579 3.015719 2.154848 5.937297 5.405473 3.606685 5.395882 3.113579 3.540107 4.775052 4.052658 1.989395 2.908305 2.346769 4.551332 4.440420 4.402487 0.971120 0.000000 5.757605 2.465397 4.843395 3.154134 2.232282 6.784805 6.368080 3.732176 6.183500 1.794534 2.323172 4.257028 3.689229 3.367313 4.173322 3.772687 3.648646 3.642763 3.779522 0.980850 1.546057 0.000000 6.011136 6.375511 4.285363 2.814827 2.954705 4.398964 4.150669 3.421324 3.674607 5.457149 5.365137 4.497003 3.792864 2.844538 3.137855 3.426171 5.396812 4.923304 5.003767 3.636458 3.092001 4.209162 0.000000 6.514858 5.921464 3.720034 1.847757 2.113595 5.166653 4.970320 2.459045 4.365305 5.051151 4.929634 3.791472 2.986131 3.251991 3.753017 3.809595 4.980421 4.399827 4.756167 3.150817 2.856589 3.738079 0.978533 0.000000 5.343174 5.912013 4.806971 3.123500 2.940077 4.342637 3.899786 3.765132 3.750864 4.995946 5.052053 4.899346 4.186216 1.873392 2.259502 2.465885 5.346960 5.024160 4.916262 3.126815 2.400898 3.708515 0.977550 1.548203 0.000000 2.742072 7.051847 7.142211 6.452557 6.084507 2.819715 1.853933 7.228154 3.143434 6.192281 6.326313 7.386381 6.992092 2.736898 1.752244 3.178425 6.625098 6.784409 5.815597 5.512347 4.567707 5.665955 4.222294 5.001990 3.577793 0.000000 1.764185 6.684269 7.286240 6.799843 6.360192 3.086551 2.233557 7.625988 3.456816 5.879201 6.021465 7.485477 7.175647 3.102421 2.213186 3.588604 6.358222 6.657610 5.523324 5.636544 4.739413 5.626065 4.846535 5.526698 4.168142 0.988638 0.000000 3.241859 7.818640 8.051455 7.193797 6.808734 3.418068 2.451871 7.914293 3.881288 6.988342 7.193661 8.294707 7.857894 3.262319 2.306780 3.451406 7.569672 7.729342 6.769804 6.169210 5.204935 6.388656 4.856652 5.681898 4.195544 0.965587 1.561834 0.000000 7.526868 7.085461 1.812639 4.304221 4.938270 5.278003 5.793050 4.960292 4.335219 6.318711 5.559733 2.791762 3.155345 6.390077 6.473413 7.260900 4.278295 3.583963 4.040795 6.138454 6.039828 6.103381 4.345215 4.123114 5.016460 6.887484 7.113799 7.758449 0.000000 6.638292 6.770345 2.184205 4.119356 4.633950 4.331242 4.813298 4.881729 3.375561 5.932201 5.248257 3.065479 3.244317 5.564216 5.570106 6.453466 4.117935 3.543782 3.691604 5.665512 5.432980 5.657131 3.650730 3.595032 4.255482 5.911154 6.152071 6.779159 0.986508 0.000000 7.627646 7.348382 2.328712 5.139843 5.707158 5.431409 6.045834 5.825205 4.556282 6.625209 5.789740 3.262284 3.821922 6.996310 7.006517 7.905585 4.318700 3.753621 4.049448 6.794788 6.692168 6.648437 5.162924 4.993172 5.764503 7.257829 7.387348 8.146008 0.965114 1.549595 0.000000 3.518628 4.580579 4.198917 5.069663 4.834136 3.776088 3.813182 6.032762 3.289983 3.765041 3.278312 4.374581 4.481558 4.183134 4.037351 5.116130 2.792887 3.184602 1.834676 4.680412 4.274044 4.232262 4.470936 4.595182 4.244938 4.190456 3.847752 5.142229 4.345891 3.633629 4.385054 0.000000 2.962156 4.068469 4.729377 5.004765 4.590834 4.029431 3.821474 5.946302 3.646087 3.233674 2.993994 4.755565 4.703120 3.511864 3.416367 4.392443 3.064356 3.521442 2.240087 4.111573 3.641850 3.646581 4.382443 4.522510 3.953042 3.745350 3.331139 4.668631 5.071606 4.327349 5.226087 0.981059 0.000000 3.098193 5.380993 4.936675 5.950694 5.740156 3.326105 3.449354 6.915635 3.045403 4.608702 4.162102 5.221586 5.372061 4.633808 4.286006 5.546917 3.626390 4.061719 2.653185 5.542739 5.046116 5.120830 5.025622 5.292519 4.792508 4.026946 3.581468 4.935715 4.790507 4.036160 4.708438 0.978520 1.556946 0.000000 5.124016 6.420043 3.419528 4.211611 4.435564 2.802533 3.119543 5.078135 1.832912 5.488683 5.013584 4.029035 3.918696 4.147718 3.968895 5.055063 4.311067 4.006966 3.614872 5.035653 4.531177 5.088900 2.750505 3.097086 3.089703 4.157369 4.441603 5.021759 2.743648 1.759779 3.169244 2.763121 3.255105 3.041361 0.000000 5.304842 6.281452 3.519390 3.539637 3.752584 3.195808 3.266230 4.364180 2.288685 5.330872 4.984893 3.998639 3.650848 3.500109 3.454789 4.349392 4.554415 4.165255 3.965023 4.401245 3.865936 4.620356 1.764229 2.184169 2.178143 3.969835 4.402243 4.785900 3.139182 2.240942 3.776265 3.224782 3.468615 3.648991 0.986448 0.000000 4.452773 5.622320 3.413899 4.253746 4.300662 2.961727 3.163219 5.190070 2.127128 4.704589 4.215376 3.870228 3.831044 3.903770 3.747683 4.860947 3.557412 3.433358 2.768498 4.653587 4.169921 4.541666 3.143435 3.384187 3.233697 3.972536 4.052436 4.909045 3.110680 2.204806 3.395530 1.784819 2.315964 2.175683 0.984211 1.565940 0.000000 2.804660 7.023811 6.481408 7.479157 7.293684 2.745883 2.971323 8.432312 3.011245 6.275374 5.929140 6.899073 7.031086 5.459285 4.810181 6.279483 5.435289 5.858645 4.464729 7.030720 6.382639 6.704177 6.007347 6.503585 5.753233 3.846238 3.317586 4.555882 5.942044 5.128443 5.771428 2.783085 3.104183 1.831010 3.941437 4.605005 3.389868 0.000000 3.123716 7.413147 6.328732 7.208202 7.096754 1.781110 2.139055 8.137391 2.160338 6.589421 6.253761 6.828887 6.885497 5.160929 4.446240 5.974782 5.740412 6.014886 4.765086 6.960550 6.250302 6.766085 5.450680 6.044287 5.265501 3.374877 3.080190 4.066813 5.613005 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2.787929 2.353062 5.000600 4.924361 4.334323 4.599274 4.176758 5.350983 6.501361 5.870512 6.797994 3.004265 2.130937 3.636856 4.922754 4.785939 4.090675 5.017144 5.318720 5.863593 0.979637 0.000000 0.974756 5.166720 6.983729 6.774755 6.194972 4.349108 3.795608 7.652419 4.468833 4.512899 4.680888 7.000640 6.837248 3.686166 3.247335 4.264733 5.190893 5.755462 4.431244 5.228758 4.553287 4.860051 5.627803 6.011390 4.925184 2.984753 2.118157 3.614181 7.175335 6.328623 7.319930 3.035922 2.295371 2.866204 4.902999 5.013598 4.137563 3.165864 3.525291 3.982631 1.884225 2.769267 0.000000 3.141121 3.920338 5.893318 4.826265 4.103849 4.909218 4.279758 5.608609 4.649583 3.125882 3.532360 5.715703 5.292338 1.903626 2.139486 2.503052 4.474215 4.776315 3.976622 2.954282 2.247707 2.760896 4.084164 4.259814 3.260582 3.222280 2.976797 3.919306 6.473294 5.693461 6.885888 3.170479 2.248119 3.653654 4.396491 4.091251 3.743193 4.708135 4.763165 5.647932 0.975599 1.559032 2.337111 0.000000 0.978067 6.344492 7.158790 7.458166 7.045933 3.478616 3.136737 8.382269 3.814439 5.648138 5.591126 7.371342 7.328980 4.581686 3.917383 5.250024 5.654093 6.186990 4.752561 6.366532 5.653001 6.034861 5.997165 6.502997 5.460683 3.002818 2.132873 3.615675 6.982337 6.109927 6.989508 3.062113 2.769266 2.424660 4.673073 5.023470 4.000109 1.842926 2.284123 2.570006 3.232835 4.054750 1.547243 3.601504 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:3.6401,-1.1726,-1.0319;-1.9797,-3.1486,-2.4886;-3.166,2.0466,-.4965;-3.2986,-.3369,1.5717;-2.8927,-1.2013,1.3112;2.8278,2.1864,.9984;2.9986,1.2753,1.3119;-4.0581,-.5539,2.1264;1.8489,2.2389,.9572;-1.5939,-2.5249,-1.8619;-1.8053,-1.615,-2.1923;-3.638,1.216,-.7208;-3.5682,.6652,.0864;.7559,-1.8415,1.8953;1.6311,-1.3843,1.8533;.8796,-2.5781,2.5079;-1.9574,.0639,-2.5808;-2.5636,.4706,-1.9187;-1.062,.3508,-2.3135;-1.9313,-2.5674,.8892;-1.0472,-2.3077,1.1956;-1.8577,-2.5988,-.0884;-.818,.3928,2.6841;-1.7308,.1942,2.3928;-.3124,-.4196,2.4838;3.1504,-.5508,1.5934;3.4254,-.8254,.6844;3.8504,-.8508,2.1871;-2.1795,3.4958,-.0359;-1.3478,3.0272,.2129;-1.9542,4.0083,-.822;.5996,.5196,-1.5542;.7911,-.4116,-1.3121;1.4704,.9159,-1.7596;.0471,2.0582,.6734;-.2605,1.4716,1.4043;.1742,1.463,-.1001;3.1922,1.528,-1.6424;3.1567,1.8986,-.7283;3.6504,2.1745,-2.1922;1.0032,-2.1942,-.935;.1385,-2.4401,-1.3242;2.7655,-1.5753,-1.1835;.8734,-2.212,.0317;3.5555,-.2577,-1.3674; 0.3316746 0.2360732 0.2132810 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= 1.16D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 518 518 522 522 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23071470136 -1147.23071470 1 1.143310630358e+03 -5.631403807767e+03 1.880536359603e+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. PT15619.100S Thu Jul 18 17:23:34 2024 -19.13496 -19.13274 -19.12942 -19.12861 -19.12745 -19.12213 -19.12053 -19.12041 -19.12025 -19.11869 -19.11555 -19.11531 -19.11336 -19.11148 -19.10950 -1.03298 -1.02511 -1.02412 -1.02023 -1.01679 -1.01477 -1.01056 -1.00770 -1.00651 -1.00411 -1.00133 -0.99704 -0.99435 -0.98821 -0.98699 -0.55033 -0.54727 -0.54518 -0.53960 -0.53836 -0.53396 -0.53189 -0.53034 -0.52863 -0.52737 -0.52388 -0.52141 -0.51912 -0.51720 -0.51603 -0.45334 -0.43957 -0.42802 -0.42654 -0.41555 -0.41224 -0.41031 -0.39926 -0.39588 -0.39176 -0.38955 -0.38179 -0.37966 -0.37512 -0.36514 -0.33515 -0.33014 -0.32962 -0.32879 -0.32662 -0.32479 -0.32458 -0.32198 -0.32005 -0.31889 -0.31750 -0.31635 -0.31594 -0.31428 -0.31111 -0.00227 0.02667 0.03321 0.03962 0.05626 0.06658 0.07033 0.07948 0.08177 0.09499 0.10009 0.10622 0.10861 0.11351 0.11515 0.12016 0.12094 0.13360 0.13581 0.14032 0.14717 0.15029 0.15510 0.16070 0.16185 0.16463 0.17205 0.17705 0.17866 0.18318 0.18867 0.19325 0.19502 0.20212 0.20473 0.20765 0.21275 0.21637 0.22140 0.22347 0.22628 0.22803 0.23150 0.23487 0.24338 0.24561 0.24713 0.25056 0.25596 0.25840 0.26334 0.26664 0.26790 0.26956 0.27108 0.27636 0.27794 0.28006 0.28372 0.28576 0.28639 0.29046 0.29345 0.29736 0.29953 0.30347 0.30634 0.31063 0.31212 0.31693 0.33747 0.33848 0.35726 0.36886 0.37604 0.39354 0.40252 0.41570 0.42880 0.43906 0.45715 0.46000 0.46931 0.47033 0.47563 0.48015 0.49604 0.50053 0.51284 0.52364 0.53021 0.53466 0.54973 0.55132 0.56117 0.56702 0.57334 0.57734 0.58098 0.58701 0.59497 0.60067 0.61053 0.61571 0.61944 0.62327 0.63253 0.64238 0.65113 0.65402 0.65834 0.66420 0.67268 0.67748 0.68765 0.69439 0.69645 0.71662 0.72851 0.74685 0.94233 0.95861 0.96187 0.96994 0.97634 0.97957 0.98390 0.99015 0.99531 1.00132 1.01157 1.01760 1.02145 1.03293 1.03625 1.04707 1.04924 1.05274 1.05697 1.05770 1.06257 1.06589 1.07063 1.07612 1.08208 1.08411 1.08754 1.09843 1.09966 1.10458 1.11102 1.11344 1.11782 1.12511 1.12889 1.13683 1.13997 1.15016 1.15274 1.16218 1.16953 1.17965 1.19749 1.21122 1.21659 1.24221 1.25935 1.26604 1.27083 1.27771 1.29186 1.29299 1.30255 1.30518 1.30726 1.31978 1.32446 1.33366 1.33982 1.34606 1.35125 1.36000 1.36722 1.37150 1.38718 1.39361 1.39681 1.40755 1.41030 1.42284 1.43506 1.44281 1.44548 1.44979 1.46031 1.46417 1.47467 1.47860 1.48993 1.49849 1.50256 1.50586 1.51390 1.52990 1.53538 1.54449 1.55601 1.56173 1.58054 1.58726 1.59881 1.60768 1.62141 1.62704 1.63798 1.64615 1.64991 1.65904 1.66685 1.67671 1.69045 1.70380 1.71562 1.72627 1.73145 1.74715 1.75535 1.76338 1.76784 1.77227 1.78052 1.79341 1.79478 1.80148 1.81640 1.82302 1.83083 1.83462 1.85417 1.88428 2.02892 2.03285 2.04162 2.04555 2.05750 2.06593 2.15519 2.16726 2.21162 2.25436 2.26853 2.29244 2.29678 2.30516 2.31642 2.32896 2.33855 2.34191 2.36518 2.38612 2.39554 2.40206 2.41120 2.41925 2.43895 2.44736 2.46569 2.47607 2.50270 2.52520 2.55263 2.56514 2.57585 2.59738 2.60521 2.64751 2.68767 2.69302 2.70682 2.70853 2.72425 2.73222 2.74050 2.75216 2.75388 2.76491 2.77330 2.78050 2.79852 2.79956 2.80481 2.81279 2.81583 2.82678 2.84456 2.85699 2.86640 2.88784 2.89402 2.91414 3.06732 3.07251 3.07677 3.07909 3.08634 3.08838 3.09204 3.09417 3.10025 3.10561 3.11270 3.11709 3.12184 3.12590 3.12921 3.13359 3.14166 3.14463 3.15420 3.15904 3.16028 3.16960 3.17203 3.17619 3.18580 3.18924 3.19940 3.20470 3.21680 3.23642 3.29411 3.30004 3.30607 3.30768 3.31642 3.32213 3.32816 3.33869 3.34197 3.34806 3.35804 3.35920 3.36980 3.38457 3.40122 3.67766 3.70112 3.70857 3.71470 3.72198 3.72570 3.72714 3.73466 3.74224 3.74833 3.75682 3.76674 3.77420 3.80230 3.80961 3.91006 3.91680 3.92160 3.92349 3.93647 3.93768 3.94292 3.94566 3.95960 3.96268 3.96633 3.98130 3.99271 3.99814 4.01181 5.01146 5.01438 5.02032 5.02370 5.03174 5.03748 5.04372 5.04645 5.05671 5.06725 5.07313 5.07718 5.10232 5.14379 5.23677 5.37071 5.38561 5.39412 5.41201 5.42365 5.43539 5.45176 5.45778 5.46814 5.48061 5.48201 5.49307 5.51749 5.56639 5.60764 5.65046 5.65707 5.66240 5.67213 5.67842 5.68349 5.69180 5.71284 5.72899 5.74377 5.74941 5.76367 5.79088 5.81755 5.86052 49.88152 49.90459 49.91259 49.91481 49.91899 49.92474 49.92715 49.93084 49.94003 49.94469 49.94976 49.96094 49.96695 49.96849 49.99079 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 -0.742059 0.360689 0.397783 -0.768474 0.428218 -0.739930 0.364868 0.344352 0.371650 -0.792696 0.413014 -0.790259 0.381932 -0.762570 0.430299 0.334322 -0.780205 0.420762 0.366362 -0.764264 0.382923 0.412167 -0.777859 0.385067 0.378671 -0.736851 0.415966 0.338533 -0.742124 0.408989 0.312407 -0.805622 0.392551 0.411679 -0.860948 0.445825 0.430149 -0.784275 0.396376 0.369377 -0.779679 0.416999 0.370664 0.355873 0.389347 -0.00000 5.3281 -6.9791 1.5901 8.9233 -112.8798 -104.1177 -103.0811 13.3624 -1.8543 -21.7222 -6.1869 2.5752 3.6118 13.3624 -1.8543 -21.7222 53.2380 -32.9192 15.6267 8.2636 -41.5714 71.6688 36.3676 -50.3223 -58.5372 -69.2558 -3634.3836 -2081.1165 -1671.8133 310.2175 -129.6974 48.2113 -163.0608 -35.2521 -90.4515 -1049.2821 -685.2041 -463.6493 -184.4815 100.0866 65.1863 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF268water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2307147 RMSD=1.153e-09 Dipole=2.2706463,2.1408416,1.6080727 Quadrupole=-5.5363859,19.840527,-14.3041411,-5.4222495,-5.784883,0.3397245 PG=C01 [X(H30O15)] 0 3.5670445372 -0.2938675218 1.6892158278 0 -2.0750018431 0.6297107827 3.9079610787 0 -3.2901400587 -1.4539555616 -1.2444755996 0 -3.1067375734 1.6885033459 -0.9854537436 0 -2.6901769095 2.0640599553 -0.1697725328 0 2.8107566885 -1.1095820553 -2.1614360918 0 3.0531692121 -0.2698116665 -1.7213981473 0 -3.7962487096 2.3118555872 -1.2455067088 0 1.8312838371 -1.0742340383 -2.2071149161 0 -1.6570901328 0.6000797082 3.0390320101 0 -1.9414743957 -0.2466338557 2.6101685286 0 -3.7440270579 -0.9856193077 -0.5112529238 0 -3.5689118102 -0.0360676312 -0.6772250294 0 1.0237810258 2.5478309782 0.0184776821 0 1.8687708341 2.1090208035 -0.2466490437 0 1.2414681332 3.4830876575 0.1231927778 0 -2.2077563571 -1.6766115111 1.6735727625 0 -2.762406693 -1.427392245 0.8980229944 0 -1.3039438501 -1.7792981174 1.3155884459 0 -1.714958844 2.6171929174 1.1385034904 0 -0.8172565475 2.5623295058 0.7721768584 0 -1.7382452339 1.9376179261 1.8454000717 0 -0.5628232035 1.7133628893 -2.1900845169 0 -1.4902867352 1.7392165897 -1.8791658884 0 -0.0435210692 2.0850020394 -1.4499403616 0 3.3150234185 1.1868602625 -0.6048829336 0 3.5097630548 0.7045590173 0.2358710725 0 4.0838401848 1.7448793099 -0.777783604 0 -2.3291410264 -2.2388247987 -2.5658838408 0 -1.4563328948 -1.8216259814 -2.3726259696 0 -2.2071273342 -3.1771856595 -2.3760506778 0 0.4159954478 -1.5296831473 0.7277636082 0 0.6727587136 -0.72869444 1.2327066141 0 1.2429782977 -2.041534443 0.6200222973 0 0.0202009635 -0.9636847805 -1.947648355 0 -0.1857272619 -0.0043083926 -2.0489932056 0 0.0959726794 -1.1109501398 -0.9774716511 0 2.9382530118 -2.5626611916 0.1649730761 0 2.9777835403 -2.168444985 -0.7390207304 0 3.3093903396 -3.4507863781 0.1028690702 0 1.0021357581 0.7591896275 2.2537340176 0 0.114803795 0.7436755533 2.6685709866 0 2.7007713604 -0.0304462674 2.0502274783 0 0.9707123585 1.4711688632 1.5874817965 0 3.4079218376 -1.1607410227 1.2651577917 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:3.567,-.2939,1.6892;-2.075,.6297,3.908;-3.2901,-1.454,-1.2445;-3.1067,1.6885,-.9855;-2.6902,2.0641,-.1698;2.8108,-1.1096,-2.1614;3.0532,-.2698,-1.7214;-3.7962,2.3119,-1.2455;1.8313,-1.0742,-2.2071;-1.6571,.6001,3.039;-1.9415,-.2466,2.6102;-3.744,-.9856,-.5113;-3.5689,-.0361,-.6772;1.0238,2.5478,.0185;1.8688,2.109,-.2466;1.2415,3.4831,.1232;-2.2078,-1.6766,1.6736;-2.7624,-1.4274,.898;-1.3039,-1.7793,1.3156;-1.715,2.6172,1.1385;-.8173,2.5623,.7722;-1.7382,1.9376,1.8454;-.5628,1.7134,-2.1901;-1.4903,1.7392,-1.8792;-.0435,2.085,-1.4499;3.315,1.1869,-.6049;3.5098,.7046,.2359;4.0838,1.7449,-.7778;-2.3291,-2.2388,-2.5659;-1.4563,-1.8216,-2.3726;-2.2071,-3.1772,-2.3761;.416,-1.5297,.7278;.6728,-.7287,1.2327;1.243,-2.0415,.62;.0202,-.9637,-1.9476;-.1857,-.0043,-2.049;.096,-1.111,-.9775;2.9383,-2.5627,.165;2.9778,-2.1684,-.739;3.3094,-3.4508,.1029;1.0021,.7592,2.2537;.1148,.7437,2.6686;2.7008,-.0304,2.0502;.9707,1.4712,1.5875;3.4079,-1.1607,1.2652; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF268/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/ CONF268 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 1460.3617907272 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) -0.0498042726 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.132578 0.000000 7.548068 5.689097 0.000000 7.458084 5.111852 3.158445 0.000000 6.940352 4.366201 3.727114 0.989900 0.000000 4.008102 7.983317 6.179025 6.650485 6.655749 0.000000 3.449193 7.667918 6.470489 6.505464 6.390659 0.978576 0.000000 8.343889 5.687753 3.799668 0.965205 1.562690 7.496511 7.335258 0.000000 4.336269 7.453633 5.224925 5.788716 5.868838 0.981174 1.541434 6.637727 0.000000 5.469253 0.964658 5.023380 4.413913 3.675178 7.066079 6.753144 5.085612 6.518753 0.000000 5.585174 1.571647 4.258498 4.246304 3.691603 6.789447 6.611314 4.985207 6.174532 0.990819 0.000000 7.666313 4.992433 0.981309 2.789612 3.244650 6.760448 6.941088 3.378638 5.828198 4.412966 3.679479 0.000000 7.522525 4.868158 1.552383 1.811837 2.332428 6.637431 6.707972 2.426390 5.707930 4.227329 3.674214 0.979725 0.000000 4.163509 5.330077 6.018244 4.336762 3.750061 4.617573 3.883902 4.988590 4.327202 4.483810 4.828937 5.958010 5.315389 0.000000 3.522155 5.916290 6.348608 5.047608 4.559818 3.861755 3.039166 5.755980 3.738709 5.050178 5.313048 6.414851 5.861330 0.988359 0.000000 4.703841 5.784912 6.839619 4.832859 4.190143 5.364216 4.557305 5.350113 5.152417 5.021503 5.497908 6.725104 6.013724 0.965949 1.555105 0.000000 5.938060 3.213913 3.120278 4.382076 4.198008 6.341474 6.417340 5.191551 5.633511 2.711279 1.730016 2.758815 3.173386 5.570286 5.885264 6.397134 0.000000 6.478643 3.709976 2.206696 3.657165 3.651800 6.365646 6.482460 4.432327 5.555951 3.149014 2.235970 1.773359 2.251142 5.559786 5.938375 6.383117 0.985507 0.000000 5.106136 3.621913 3.256494 4.535472 4.347337 5.428534 5.521437 5.432157 4.768250 2.959123 2.105099 3.149807 3.484284 5.081815 5.256018 5.966040 0.977535 1.557341 0.000000 6.056164 3.427771 4.973332 2.703832 1.722960 6.727596 6.264892 3.179387 6.115197 2.772021 3.227787 4.451861 3.711307 2.959724 3.875565 3.243623 4.354986 4.184931 4.419211 0.000000 5.312336 3.892311 5.129579 3.015719 2.154848 5.937297 5.405473 3.606685 5.395882 3.113579 3.540107 4.775052 4.052658 1.989395 2.908305 2.346769 4.551332 4.440420 4.402487 0.971120 0.000000 5.757605 2.465397 4.843395 3.154134 2.232282 6.784805 6.368080 3.732176 6.183500 1.794534 2.323172 4.257028 3.689229 3.367313 4.173322 3.772687 3.648646 3.642763 3.779522 0.980850 1.546057 0.000000 6.011136 6.375511 4.285363 2.814827 2.954705 4.398964 4.150669 3.421324 3.674607 5.457149 5.365137 4.497003 3.792864 2.844538 3.137855 3.426171 5.396812 4.923304 5.003767 3.636458 3.092001 4.209162 0.000000 6.514858 5.921464 3.720034 1.847757 2.113595 5.166653 4.970320 2.459045 4.365305 5.051151 4.929634 3.791472 2.986131 3.251991 3.753017 3.809595 4.980421 4.399827 4.756167 3.150817 2.856589 3.738079 0.978533 0.000000 5.343174 5.912013 4.806971 3.123500 2.940077 4.342637 3.899786 3.765132 3.750864 4.995946 5.052053 4.899346 4.186216 1.873392 2.259502 2.465885 5.346960 5.024160 4.916262 3.126815 2.400898 3.708515 0.977550 1.548203 0.000000 2.742072 7.051847 7.142211 6.452557 6.084507 2.819715 1.853933 7.228154 3.143434 6.192281 6.326313 7.386381 6.992092 2.736898 1.752244 3.178425 6.625098 6.784409 5.815597 5.512347 4.567707 5.665955 4.222294 5.001990 3.577793 0.000000 1.764185 6.684269 7.286240 6.799843 6.360192 3.086551 2.233557 7.625988 3.456816 5.879201 6.021465 7.485477 7.175647 3.102421 2.213186 3.588604 6.358222 6.657610 5.523324 5.636544 4.739413 5.626065 4.846535 5.526698 4.168142 0.988638 0.000000 3.241859 7.818640 8.051455 7.193797 6.808734 3.418068 2.451871 7.914293 3.881288 6.988342 7.193661 8.294707 7.857894 3.262319 2.306780 3.451406 7.569672 7.729342 6.769804 6.169210 5.204935 6.388656 4.856652 5.681898 4.195544 0.965587 1.561834 0.000000 7.526868 7.085461 1.812639 4.304221 4.938270 5.278003 5.793050 4.960292 4.335219 6.318711 5.559733 2.791762 3.155345 6.390077 6.473413 7.260900 4.278295 3.583963 4.040795 6.138454 6.039828 6.103381 4.345215 4.123114 5.016460 6.887484 7.113799 7.758449 0.000000 6.638292 6.770345 2.184205 4.119356 4.633950 4.331242 4.813298 4.881729 3.375561 5.932201 5.248257 3.065479 3.244317 5.564216 5.570106 6.453466 4.117935 3.543782 3.691604 5.665512 5.432980 5.657131 3.650730 3.595032 4.255482 5.911154 6.152071 6.779159 0.986508 0.000000 7.627646 7.348382 2.328712 5.139843 5.707158 5.431409 6.045834 5.825205 4.556282 6.625209 5.789740 3.262284 3.821922 6.996310 7.006517 7.905585 4.318700 3.753621 4.049448 6.794788 6.692168 6.648437 5.162924 4.993172 5.764503 7.257829 7.387348 8.146008 0.965114 1.549595 0.000000 3.518628 4.580579 4.198917 5.069663 4.834136 3.776088 3.813182 6.032762 3.289983 3.765041 3.278312 4.374581 4.481558 4.183134 4.037351 5.116130 2.792887 3.184602 1.834676 4.680412 4.274044 4.232262 4.470936 4.595182 4.244938 4.190456 3.847752 5.142229 4.345891 3.633629 4.385054 0.000000 2.962156 4.068469 4.729377 5.004765 4.590834 4.029431 3.821474 5.946302 3.646087 3.233674 2.993994 4.755565 4.703120 3.511864 3.416367 4.392443 3.064356 3.521442 2.240087 4.111573 3.641850 3.646581 4.382443 4.522510 3.953042 3.745350 3.331139 4.668631 5.071606 4.327349 5.226087 0.981059 0.000000 3.098193 5.380993 4.936675 5.950694 5.740156 3.326105 3.449354 6.915635 3.045403 4.608702 4.162102 5.221586 5.372061 4.633808 4.286006 5.546917 3.626390 4.061719 2.653185 5.542739 5.046116 5.120830 5.025622 5.292519 4.792508 4.026946 3.581468 4.935715 4.790507 4.036160 4.708438 0.978520 1.556946 0.000000 5.124016 6.420043 3.419528 4.211611 4.435564 2.802533 3.119543 5.078135 1.832912 5.488683 5.013584 4.029035 3.918696 4.147718 3.968895 5.055063 4.311067 4.006966 3.614872 5.035653 4.531177 5.088900 2.750505 3.097086 3.089703 4.157369 4.441603 5.021759 2.743648 1.759779 3.169244 2.763121 3.255105 3.041361 0.000000 5.304842 6.281452 3.519390 3.539637 3.752584 3.195808 3.266230 4.364180 2.288685 5.330872 4.984893 3.998639 3.650848 3.500109 3.454789 4.349392 4.554415 4.165255 3.965023 4.401245 3.865936 4.620356 1.764229 2.184169 2.178143 3.969835 4.402243 4.785900 3.139182 2.240942 3.776265 3.224782 3.468615 3.648991 0.986448 0.000000 4.452773 5.622320 3.413899 4.253746 4.300662 2.961727 3.163219 5.190070 2.127128 4.704589 4.215376 3.870228 3.831044 3.903770 3.747683 4.860947 3.557412 3.433358 2.768498 4.653587 4.169921 4.541666 3.143435 3.384187 3.233697 3.972536 4.052436 4.909045 3.110680 2.204806 3.395530 1.784819 2.315964 2.175683 0.984211 1.565940 0.000000 2.804660 7.023811 6.481408 7.479157 7.293684 2.745883 2.971323 8.432312 3.011245 6.275374 5.929140 6.899073 7.031086 5.459285 4.810181 6.279483 5.435289 5.858645 4.464729 7.030720 6.382639 6.704177 6.007347 6.503585 5.753233 3.846238 3.317586 4.555882 5.942044 5.128443 5.771428 2.783085 3.104183 1.831010 3.941437 4.605005 3.389868 0.000000 3.123716 7.413147 6.328732 7.208202 7.096754 1.781110 2.139055 8.137391 2.160338 6.589421 6.253761 6.828887 6.885497 5.160929 4.446240 5.974782 5.740412 6.014886 4.765086 6.960550 6.250302 6.766085 5.450680 6.044287 5.265501 3.374877 3.080190 4.066813 5.613005 4.738179 5.529984 3.020303 3.357638 2.207409 3.414604 4.050594 3.078959 0.987002 0.000000 3.542459 7.753764 7.025416 8.292373 8.153691 3.294989 3.675894 9.247501 3.628888 7.049574 6.642644 7.496992 7.718801 6.419855 5.754042 7.235698 6.004475 6.449272 5.054445 7.945879 7.323575 7.586168 6.849826 7.341764 6.655688 4.691344 4.162299 5.326374 6.354851 5.611983 6.054079 3.528862 3.954509 2.554114 4.605330 5.359531 4.119226 0.964555 1.569440 0.000000 2.829552 3.495999 5.963146 5.314019 4.605349 5.124173 4.589908 6.138400 4.893680 2.777317 3.131065 5.763295 5.487935 2.862879 2.970693 3.466426 4.071010 4.559701 3.555565 3.475416 2.959141 3.010833 4.806981 4.924783 4.070428 3.701897 3.219154 4.433800 6.581353 5.840196 6.872360 2.812665 1.834335 3.251319 4.645870 4.528511 3.841776 4.375633 4.629342 5.260565 0.000000 3.735452 2.518794 5.633397 4.962149 4.203276 5.833669 5.378938 5.751132 5.479362 1.815894 2.283069 5.290777 5.037074 3.332298 3.665935 3.905471 3.498871 4.015808 3.195122 3.033019 2.787929 2.353062 5.000600 4.924361 4.334323 4.599274 4.176758 5.350983 6.501361 5.870512 6.797994 3.004265 2.130937 3.636856 4.922754 4.785939 4.090675 5.017144 5.318720 5.863593 0.979637 0.000000 0.974756 5.166720 6.983729 6.774755 6.194972 4.349108 3.795608 7.652419 4.468833 4.512899 4.680888 7.000640 6.837248 3.686166 3.247335 4.264733 5.190893 5.755462 4.431244 5.228758 4.553287 4.860051 5.627803 6.011390 4.925184 2.984753 2.118157 3.614181 7.175335 6.328623 7.319930 3.035922 2.295371 2.866204 4.902999 5.013598 4.137563 3.165864 3.525291 3.982631 1.884225 2.769267 0.000000 3.141121 3.920338 5.893318 4.826265 4.103849 4.909218 4.279758 5.608609 4.649583 3.125882 3.532360 5.715703 5.292338 1.903626 2.139486 2.503052 4.474215 4.776315 3.976622 2.954282 2.247707 2.760896 4.084164 4.259814 3.260582 3.222280 2.976797 3.919306 6.473294 5.693461 6.885888 3.170479 2.248119 3.653654 4.396491 4.091251 3.743193 4.708135 4.763165 5.647932 0.975599 1.559032 2.337111 0.000000 0.978067 6.344492 7.158790 7.458166 7.045933 3.478616 3.136737 8.382269 3.814439 5.648138 5.591126 7.371342 7.328980 4.581686 3.917383 5.250024 5.654093 6.186990 4.752561 6.366532 5.653001 6.034861 5.997165 6.502997 5.460683 3.002818 2.132873 3.615675 6.982337 6.109927 6.989508 3.062113 2.769266 2.424660 4.673073 5.023470 4.000109 1.842926 2.284123 2.570006 3.232835 4.054750 1.547243 3.601504 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:3.6401,-1.1726,-1.0319;-1.9797,-3.1486,-2.4886;-3.166,2.0466,-.4965;-3.2986,-.3369,1.5717;-2.8927,-1.2013,1.3112;2.8278,2.1864,.9984;2.9986,1.2753,1.3119;-4.0581,-.5539,2.1264;1.8489,2.2389,.9572;-1.5939,-2.5249,-1.8619;-1.8053,-1.615,-2.1923;-3.638,1.216,-.7208;-3.5682,.6652,.0864;.7559,-1.8415,1.8953;1.6311,-1.3843,1.8533;.8796,-2.5781,2.5079;-1.9574,.0639,-2.5808;-2.5636,.4706,-1.9187;-1.062,.3508,-2.3135;-1.9313,-2.5674,.8892;-1.0472,-2.3077,1.1956;-1.8577,-2.5988,-.0884;-.818,.3928,2.6841;-1.7308,.1942,2.3928;-.3124,-.4196,2.4838;3.1504,-.5508,1.5934;3.4254,-.8254,.6844;3.8504,-.8508,2.1871;-2.1795,3.4958,-.0359;-1.3478,3.0272,.2129;-1.9542,4.0083,-.822;.5996,.5196,-1.5542;.7911,-.4116,-1.3121;1.4704,.9159,-1.7596;.0471,2.0582,.6734;-.2605,1.4716,1.4043;.1742,1.463,-.1001;3.1922,1.528,-1.6424;3.1567,1.8986,-.7283;3.6504,2.1745,-2.1922;1.0032,-2.1942,-.935;.1385,-2.4401,-1.3242;2.7655,-1.5753,-1.1835;.8734,-2.212,.0317;3.5555,-.2577,-1.3674; 0.3316746 0.2360732 0.2132810 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 6.24D-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= 924 917 917 921 924 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24230101667 -1147.27073243011 -0.028431413444 -1147.27084592120 -0.000113491085 -1147.27086639689 -0.000020475691 -1147.27087704835 -0.000010651463 -1147.27087713531 -0.000000086963 -1147.27087715585 -0.000000020537 -1147.27087715656 -0.000000000714 -1147.27087716 8 1.143205143842e+03 -5.631799534984e+03 1.880997410881e+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. PT3814.500S Thu Jul 18 17:27:36 2024 -19.13468 -19.13232 -19.12909 -19.12832 -19.12709 -19.12196 -19.12045 -19.12010 -19.12007 -19.11863 -19.11524 -19.11522 -19.11326 -19.11139 -19.10937 -1.03204 -1.02418 -1.02320 -1.01929 -1.01581 -1.01379 -1.00959 -1.00666 -1.00550 -1.00310 -1.00028 -0.99598 -0.99332 -0.98712 -0.98595 -0.54930 -0.54618 -0.54415 -0.53850 -0.53725 -0.53295 -0.53081 -0.52928 -0.52752 -0.52630 -0.52282 -0.52039 -0.51804 -0.51614 -0.51494 -0.45334 -0.43959 -0.42807 -0.42654 -0.41558 -0.41232 -0.41033 -0.39932 -0.39598 -0.39183 -0.38968 -0.38189 -0.37977 -0.37531 -0.36535 -0.33531 -0.33036 -0.32983 -0.32890 -0.32677 -0.32501 -0.32473 -0.32224 -0.32029 -0.31911 -0.31765 -0.31652 -0.31611 -0.31438 -0.31136 -0.00307 0.02545 0.03179 0.03814 0.05441 0.06505 0.06892 0.07807 0.08044 0.09350 0.09859 0.10501 0.10690 0.11274 0.11433 0.11895 0.11928 0.13253 0.13437 0.13891 0.14456 0.14896 0.15317 0.15907 0.15958 0.16282 0.17018 0.17454 0.17653 0.18077 0.18618 0.19048 0.19254 0.19908 0.20159 0.20378 0.20759 0.21201 0.21788 0.22053 0.22090 0.22457 0.22771 0.23217 0.23991 0.24150 0.24308 0.24426 0.25040 0.25558 0.25907 0.26278 0.26406 0.26527 0.26811 0.27120 0.27556 0.27693 0.27908 0.28046 0.28396 0.28714 0.28789 0.29394 0.29569 0.29838 0.29989 0.30540 0.30747 0.31109 0.32587 0.32774 0.35003 0.35188 0.36323 0.37376 0.38836 0.40142 0.40326 0.42521 0.42775 0.43339 0.44536 0.45274 0.45593 0.45886 0.46770 0.47706 0.48211 0.49263 0.49825 0.50627 0.51081 0.51500 0.52002 0.52502 0.52931 0.53542 0.53939 0.54259 0.54430 0.55073 0.55303 0.55954 0.57125 0.57599 0.58091 0.58470 0.58864 0.59133 0.59272 0.60674 0.61188 0.61505 0.62104 0.62961 0.63367 0.64176 0.64440 0.65578 0.65750 0.66028 0.67148 0.67438 0.68428 0.69439 0.69744 0.70026 0.71113 0.71131 0.71881 0.72239 0.73055 0.74082 0.74676 0.75334 0.76039 0.76671 0.77018 0.77818 0.78947 0.79594 0.80058 0.80840 0.81333 0.81664 0.82451 0.83150 0.83663 0.84470 0.84995 0.85417 0.85633 0.86161 0.86472 0.87294 0.87364 0.88369 0.88463 0.88927 0.89706 0.89960 0.90359 0.90776 0.90905 0.91804 0.92002 0.92445 0.93087 0.93504 0.93936 0.94074 0.94343 0.94739 0.95379 0.95523 0.96375 0.96836 0.97081 0.98092 0.98379 0.99184 0.99611 1.00111 1.00577 1.01424 1.01679 1.02103 1.02738 1.03083 1.03103 1.03676 1.04153 1.04570 1.04811 1.05421 1.05759 1.06498 1.07039 1.07157 1.07492 1.07829 1.07986 1.08434 1.09102 1.09281 1.10007 1.10525 1.11414 1.11974 1.12075 1.12575 1.13394 1.13874 1.14194 1.14694 1.14980 1.15892 1.16033 1.16961 1.17185 1.17917 1.18551 1.19229 1.19348 1.19986 1.20657 1.21362 1.21999 1.22945 1.23211 1.23530 1.23827 1.24701 1.25244 1.26715 1.27514 1.27695 1.28631 1.29212 1.29646 1.30669 1.31598 1.32164 1.32740 1.33122 1.34354 1.35306 1.35810 1.36031 1.36346 1.36980 1.38450 1.38736 1.39832 1.40170 1.40869 1.41040 1.42442 1.43073 1.43332 1.43671 1.44201 1.45360 1.46712 1.47329 1.47365 1.48489 1.49493 1.50057 1.51433 1.52438 1.52975 1.53755 1.54215 1.55045 1.55679 1.56349 1.56854 1.57819 1.58179 1.58828 1.59787 1.60328 1.61264 1.61907 1.62586 1.63148 1.64418 1.64993 1.66041 1.68161 1.69527 1.70440 1.71142 1.73259 1.73635 1.75654 1.77626 1.78429 1.79117 1.79827 1.80209 1.81519 1.82953 1.83607 1.86365 1.87907 1.89422 1.91158 1.92940 1.93018 1.95329 1.98241 2.00447 2.02417 2.04098 2.04895 2.05868 2.08002 2.09156 2.09474 2.11818 2.14782 2.17662 2.18719 2.20889 2.22013 2.22514 2.23116 2.25375 2.26245 2.26540 2.28559 2.30200 2.31051 2.32674 2.33543 2.34697 2.35211 2.35917 2.36788 2.37200 2.38259 2.41127 2.69445 2.72965 2.73888 2.74349 2.74827 2.76332 2.76902 2.77388 2.79147 2.79596 2.80406 2.82292 2.83155 2.83828 2.84296 2.86507 2.86996 2.88213 2.88973 2.89448 2.92155 2.94216 2.94430 2.96147 2.98027 2.99435 3.00683 3.03194 3.07827 3.10649 3.11649 3.13221 3.14841 3.15782 3.17267 3.18254 3.19102 3.19811 3.19971 3.21650 3.22928 3.24159 3.24750 3.25030 3.25715 3.26532 3.27237 3.27825 3.29695 3.30538 3.31138 3.32504 3.32766 3.33483 3.34128 3.34544 3.35073 3.35911 3.36405 3.37600 3.38151 3.38986 3.39970 3.40351 3.40903 3.41558 3.41988 3.43026 3.43282 3.44204 3.44595 3.45373 3.46004 3.46408 3.47372 3.47690 3.48009 3.48477 3.49182 3.49517 3.50136 3.50682 3.51419 3.51886 3.52184 3.53494 3.54341 3.54696 3.55208 3.56278 3.57229 3.57971 3.58621 3.59014 3.59279 3.60562 3.61461 3.62037 3.62724 3.63907 3.64618 3.65913 3.67422 3.71404 3.75130 3.81698 3.82721 3.83742 3.84105 3.84883 3.86385 3.88924 3.90335 3.92251 3.93298 3.95070 3.96848 3.97903 3.98572 4.00929 4.03630 4.03663 4.04707 4.05231 4.06898 4.08245 4.12922 4.13252 4.14018 4.15295 4.16237 4.16572 4.17383 4.18024 4.18253 4.19115 4.19334 4.20006 4.21032 4.21582 4.22587 4.23572 4.24972 4.26337 4.26512 4.26887 4.28190 4.29634 4.30991 4.31433 4.33706 4.34326 4.34559 4.35411 4.36254 4.37223 4.38004 4.39010 4.40032 4.41759 4.41947 4.43330 4.44843 4.48213 4.50666 4.64114 4.64735 4.64995 4.65309 4.65755 4.68160 4.71644 4.71927 4.74729 4.76339 4.77731 4.78842 4.79392 4.82156 4.82851 4.85519 4.86406 4.86675 4.87428 4.88749 4.89128 4.89909 4.90705 4.91422 4.92050 4.95018 4.96876 4.97975 5.00698 5.02014 5.02959 5.04194 5.04373 5.04695 5.05372 5.05738 5.06555 5.06694 5.06773 5.08593 5.14783 5.16380 5.16809 5.17259 5.17923 5.18405 5.19515 5.19901 5.20828 5.21972 5.23228 5.24372 5.24945 5.25269 5.26342 5.26845 5.27285 5.28013 5.28553 5.29269 5.30021 5.30565 5.31260 5.32120 5.32382 5.33004 5.33266 5.33894 5.34842 5.35249 5.35733 5.36231 5.37306 5.37732 5.38128 5.38519 5.39289 5.39991 5.40339 5.40656 5.41234 5.41755 5.42849 5.43131 5.43716 5.43820 5.44696 5.44796 5.45474 5.46176 5.46867 5.47571 5.47843 5.48443 5.49367 5.49519 5.51061 5.52029 5.52990 5.54623 5.55581 5.56637 5.57091 5.57639 5.57945 5.58259 5.58590 5.58938 5.59401 5.59738 5.59903 5.60719 5.60860 5.61312 5.61760 5.62197 5.62790 5.63775 5.64611 5.66218 5.67425 5.68510 5.69641 5.69922 5.70616 5.71930 5.73190 5.73348 5.73961 5.74836 5.76022 5.77487 5.79772 5.80413 5.81167 5.81562 5.83505 5.85554 5.88484 5.89035 5.92016 5.92084 5.94256 5.94596 5.96357 5.97070 5.99861 6.01364 6.01621 6.03427 6.93656 6.95251 6.95406 6.96015 6.96061 6.97266 6.97962 6.98988 6.99809 7.00156 7.00372 7.01734 7.02573 7.03051 7.03662 7.03730 7.05582 7.06918 7.07212 7.07856 7.08327 7.08902 7.09836 7.10486 7.10851 7.13151 7.14888 7.15663 7.16495 7.20136 14.36275 14.37041 14.37391 14.37779 14.37923 14.38413 14.38939 14.39084 14.39393 14.39494 14.39651 14.39852 14.39893 14.40204 14.40458 14.40750 14.41314 14.41350 14.41752 14.42342 14.42708 14.43181 14.43432 14.44273 14.44687 14.45283 14.45548 14.46048 14.46764 14.46865 14.47155 14.47440 14.47853 14.48120 14.48788 14.49010 14.49708 14.49960 14.50404 14.51168 14.53087 14.53776 14.54043 14.55327 14.58048 14.67163 14.67539 14.67835 14.68545 14.68924 14.69342 14.69597 14.69962 14.70614 14.70825 14.71533 14.71633 14.72005 14.74549 14.77419 15.05025 15.05618 15.05913 15.06327 15.06831 15.07017 15.07205 15.08067 15.08221 15.08337 15.08381 15.08754 15.10483 15.11898 15.13039 50.01850 50.02220 50.02896 50.03264 50.04018 50.04646 50.05670 50.06483 50.07310 50.07922 50.09092 50.09787 50.10409 50.12325 50.15666 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 -0.783871 0.316143 0.447251 -0.807531 0.509988 -0.832699 0.405524 0.301619 0.414626 -0.776541 0.474209 -0.884948 0.438949 -0.801925 0.501350 0.285590 -0.903796 0.480482 0.412570 -0.877038 0.427156 0.458824 -0.872261 0.428416 0.434513 -0.769039 0.484668 0.302353 -0.809964 0.502432 0.291554 -0.888813 0.496340 0.402045 -0.970221 0.490996 0.508065 -0.742462 0.430254 0.326577 -0.811884 0.411084 0.361395 0.393096 0.394921 -0.00000 5.2099 -6.8156 1.5860 8.7241 -110.7548 -102.7530 -101.7436 12.9655 -1.6868 -20.9189 -5.6710 2.3308 3.3402 12.9655 -1.6868 -20.9189 52.3562 -32.1846 15.0229 7.7118 -40.1457 69.2579 34.9072 -48.8965 -56.6268 -67.6878 -3584.3495 -2061.4963 -1653.8467 298.0444 -126.1461 48.3616 -156.4765 -31.0474 -87.3640 -1031.1447 -676.7986 -459.9873 -179.3340 97.0194 64.2665 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF268 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2708772 RMSD=6.607e-09 Dipole=2.2213501,2.0996539,1.5614089 Quadrupole=-5.1138925,19.0032537,-13.8893612,-5.2530771,-5.6616394,0.3324999 PG=C01 [X(H30O15)] 0 3.5670445372 -0.2938675218 1.6892158278 0 -2.0750018431 0.6297107827 3.9079610787 0 -3.2901400587 -1.4539555616 -1.2444755996 0 -3.1067375734 1.6885033459 -0.9854537436 0 -2.6901769095 2.0640599553 -0.1697725328 0 2.8107566885 -1.1095820553 -2.1614360918 0 3.0531692121 -0.2698116665 -1.7213981473 0 -3.7962487096 2.3118555872 -1.2455067088 0 1.8312838371 -1.0742340383 -2.2071149161 0 -1.6570901328 0.6000797082 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1.2429782977 -2.041534443 0.6200222973 0 0.0202009635 -0.9636847805 -1.947648355 0 -0.1857272619 -0.0043083926 -2.0489932056 0 0.0959726794 -1.1109501398 -0.9774716511 0 2.9382530118 -2.5626611916 0.1649730761 0 2.9777835403 -2.168444985 -0.7390207304 0 3.3093903396 -3.4507863781 0.1028690702 0 1.0021357581 0.7591896275 2.2537340176 0 0.114803795 0.7436755533 2.6685709866 0 2.7007713604 -0.0304462674 2.0502274783 0 0.9707123585 1.4711688632 1.5874817965 0 3.4079218376 -1.1607410227 1.2651577917