Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF54 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.642,-3.2434,-.9428;2.251,2.5707,-1.1001;.9769,.9724,-1.7171;-3.2828,-2.4773,1.519;-2.988,-1.556,1.7364;3.4503,-.5239,-.531;3.1525,-1.1119,.1806;-2.8228,-3.0377,2.1515;2.6529,-.4153,-1.072;1.5137,2.6673,-1.7514;1.9098,3.0038,-2.5608;.7345,.0336,-1.5732;.5282,-.0296,-.6167;1.0501,2.2781,1.8495;.4102,2.7369,1.2503;.8798,2.6137,2.7352;-1.9587,-.3204,-2.1135;-2.0907,-1.1842,-1.6741;-.9911,-.1835,-2.0608;1.9961,-2.3021,1.2112;1.5101,-2.7397,.4733;2.1268,-2.9761,1.884;-.5919,3.3702,.0083;.0328,3.2216,-.7219;-1.3111,2.7223,-.1311;-2.6481,1.5101,-.3011;-2.4324,.8341,-.9957;-3.4869,1.9003,-.5657;-2.3784,-.0202,2.0076;-2.6439,.53,1.2455;-1.4262,-.171,1.8356;-2.0626,-2.7786,-.818;-2.5503,-3.4483,-1.3077;-2.5203,-2.7022,.06;3.3259,2.184,.1946;2.6486,2.235,.8925;3.4327,1.2269,.0229;.2185,-.2181,1.1763;.6011,.6204,1.5122;-.324,-3.1159,-.8337;.8569,-.9313,1.3767;.9006,-2.5396,-1.5457; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520729/Gau-1741400.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520729/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF54/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2O CONF54 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 4 5 6 6 6 7 10 10 12 12 14 14 14 14 15 17 17 17 18 20 20 20 23 23 25 26 26 26 29 29 31 32 32 32 35 35 38 38 21 40 42 10 35 10 12 5 8 34 29 7 9 37 20 11 24 13 19 15 16 36 39 23 18 19 27 32 21 22 41 24 25 26 27 28 30 30 31 38 33 34 40 36 37 39 41 1.7357 0.9805 0.962 0.9885 1.7266 1.7782 0.9802 0.9915 0.9621 1.6616 1.6744 0.97 0.9697 1.8365 1.9534 0.9619 1.8868 0.9805 1.8063 0.9896 0.9623 1.8635 1.7502 1.7168 0.9781 0.9786 1.6753 1.8099 0.986 0.9613 1.7901 0.9724 0.978 1.8127 0.9929 0.9622 1.831 0.9767 0.9793 1.7725 0.9624 0.9931 1.7712 0.9738 0.9782 0.981 0.9779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 40 5 5 8 7 7 9 6 2 2 2 3 3 11 3 3 13 15 15 15 16 16 36 18 18 19 7 7 7 21 21 22 15 15 24 10 25 25 25 27 27 28 5 5 30 26 18 18 18 33 33 34 2 2 36 14 31 31 39 20 1 1 1 4 4 4 6 6 6 7 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 24 26 26 26 26 26 26 29 29 29 30 32 32 32 32 32 32 35 35 35 36 38 38 38 41 40 42 42 8 34 34 9 37 37 20 3 11 24 11 24 24 13 19 19 16 36 39 36 39 39 19 27 27 21 22 41 22 41 41 24 25 25 23 27 28 30 28 30 30 30 31 31 29 33 34 40 34 40 40 36 37 37 35 39 41 41 38 111.3555 99.4736 103.8528 104.7681 100.476 106.2029 102.9825 110.7159 93.0738 159.7447 96.8565 106.3493 104.7503 118.2911 91.866 132.8054 104.8983 108.1639 93.1307 106.3303 104.7426 99.004 129.2386 117.5325 95.6915 103.4573 105.7047 98.4668 99.6406 135.7259 87.6504 106.2322 95.4711 123.9663 96.4249 106.7399 105.3186 163.5052 111.1358 113.421 106.0835 105.8497 103.0602 116.8375 106.9347 100.6178 102.3545 163.9942 111.3832 110.0758 100.3004 105.6525 111.1249 118.3527 95.3188 98.9442 104.6523 164.9697 102.2296 123.2886 107.377 162.7438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 10 10 4 14 17 12 1 23 17 29 4 6 14 1 10 10 4 14 17 12 1 23 17 29 4 6 14 1 2 3 5 15 18 19 21 25 27 31 34 37 39 40 2 3 5 15 18 19 21 25 27 31 34 37 39 40 35 12 29 23 32 17 20 26 26 38 32 35 38 32 35 12 29 23 32 17 20 26 26 38 32 35 38 32 1 6 1 1 6 8 2 3 2 17 14 3 3 2 1 6 1 1 6 8 2 3 2 17 14 3 3 2 -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 -2 170.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.409 174.9703 172.3099 171.3011 168.665 170.4008 181.2475 176.6897 168.6506 177.4132 171.1815 171.765 176.3858 186.9999 174.103 179.2457 185.5045 180.7805 174.2556 179.1089 177.456 182.6019 172.2594 182.1613 183.0853 189.7255 173.9995 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 40 40 40 42 42 42 21 21 21 42 42 42 8 8 34 34 5 5 5 8 8 8 7 7 9 9 2 2 11 11 24 24 3 3 11 11 24 24 9 37 6 6 6 2 3 11 3 3 13 13 16 16 36 36 39 39 15 16 39 15 15 16 16 36 36 18 18 18 19 19 19 19 19 19 27 27 27 7 21 22 15 25 15 15 15 24 24 24 25 27 28 5 31 5 5 30 30 2 37 31 39 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 6 6 7 7 7 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 23 23 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 35 35 38 38 20 20 20 20 20 20 32 32 32 32 32 32 29 29 29 29 32 32 32 32 32 32 35 35 35 35 12 12 12 12 12 12 35 35 35 35 35 35 7 7 20 20 20 24 24 24 17 17 17 17 23 23 23 23 23 23 36 36 36 38 38 38 38 38 38 26 26 26 26 26 26 32 32 32 32 32 32 41 41 41 24 24 26 26 26 26 26 26 30 30 30 30 30 38 38 38 38 36 36 41 41 7 22 41 7 22 41 18 33 34 18 33 34 30 31 30 31 18 33 40 18 33 40 2 36 2 36 13 19 13 19 13 19 36 37 36 37 36 37 20 20 21 22 41 23 23 23 18 27 18 27 24 25 24 25 24 25 35 35 35 31 41 31 41 31 41 25 28 30 25 28 30 33 34 40 33 34 40 38 38 38 10 10 27 28 30 27 28 30 29 29 29 26 26 39 41 39 41 14 14 20 20 -124.8369 90.7232 -37.0875 -17.3607 -161.8006 70.3887 95.0746 -148.1903 -24.0829 -9.9426 106.7925 -129.1001 165.7455 59.9209 56.7486 -49.076 -35.8714 -155.9568 77.2616 -144.5603 95.3543 -31.4272 -121.0221 -24.7008 -16.9616 79.3597 58.9192 156.623 170.7187 -91.5775 -45.9832 51.7206 -79.9336 25.1368 158.5268 -96.4028 12.1623 117.2327 6.6717 105.0682 33.178 158.6556 -61.9753 -26.9295 70.6611 -156.7665 -163.5752 -57.1068 -58.2154 48.253 154.7682 -98.2173 14.3713 121.3858 -82.4623 24.5522 -34.901 -161.0791 65.9852 -65.9704 160.2491 45.6828 -88.0976 -171.3921 54.8274 127.9882 -107.8245 16.008 21.879 146.0662 -90.1012 -128.9757 112.1528 -12.1294 129.7051 10.8336 -113.4486 64.6605 -34.8045 -148.577 8.5113 -100.8407 -91.9154 148.2714 19.2143 9.8412 -109.972 120.971 -51.965 64.9145 -179.5176 -106.1301 -0.8305 -168.7793 -45.6658 82.89 -153.9965 19.3769 -81.3271 119.2394 -122.6613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 490 A 476 A 728 490 1301.3138412329 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.14D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 29 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00143 0.00255 0.00284 0.00370 0.00409 0.00456 0.00480 0.00570 0.00611 0.00684 0.00728 0.00948 0.00970 0.01084 0.01144 0.01198 0.01357 0.01453 0.01671 0.01887 0.01918 0.02107 0.02334 0.02358 0.02758 0.02965 0.03066 0.03144 0.03358 0.03533 0.03708 0.03795 0.03945 0.03967 0.04160 0.04182 0.04374 0.04547 0.04626 0.04764 0.04877 0.04948 0.05056 0.05187 0.05297 0.05401 0.05494 0.05574 0.05693 0.05816 0.05866 0.05896 0.05993 0.06114 0.06165 0.06263 0.06322 0.06464 0.06524 0.06613 0.06740 0.06844 0.06929 0.07014 0.07079 0.07236 0.07415 0.07531 0.07707 0.07854 0.07937 0.08090 0.08391 0.08512 0.08885 0.09409 0.09682 0.09807 0.10270 0.10361 0.10968 0.11359 0.12231 0.12827 0.13153 0.14497 0.15096 0.16532 0.17456 0.18424 0.20990 0.42525 0.43271 0.44795 0.46347 0.47130 0.47210 0.47865 0.48140 0.48786 0.49185 0.49937 0.49989 0.50389 0.50640 0.51013 0.51287 0.51453 0.52404 0.52597 0.53709 0.54718 0.54977 0.54994 0.55034 0.55083 0.55140 0.56681 0.58418 -2.11321084e-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 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 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 3.37497 1.85240 1.83647 1.86555 3.36158 3.40949 1.85372 1.87088 1.82399 3.26854 3.27161 1.84221 1.84455 3.47960 3.62577 1.82296 3.49207 1.86175 3.41575 1.86848 1.82306 3.47655 3.41010 3.30969 1.85101 1.85486 3.28132 3.45460 1.86305 1.82279 3.45575 1.84633 1.85175 3.45932 1.87090 1.82389 3.45286 1.85071 1.85615 3.35459 1.82362 1.86864 3.42102 1.84780 1.85313 1.85140 1.84875 1.96470 1.70422 1.81746 1.83687 1.80511 1.92643 1.79247 1.97960 1.61254 2.73791 1.69465 1.86707 1.84954 2.17505 1.50646 2.27445 1.83902 1.88721 1.71334 1.86387 1.84421 1.67323 2.25566 2.13826 1.59377 1.81613 1.90746 1.68714 1.67358 2.34456 1.48837 1.86206 1.69973 2.24590 1.70228 1.98682 1.84689 2.90514 1.91882 2.02950 1.75525 1.85043 1.77443 2.11637 1.88522 1.80356 1.79629 2.90061 2.05985 1.91004 1.50631 1.85442 2.07819 2.04030 1.67492 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0.00015 -0.00005 -0.00005 0.00011 0.00020 -0.00022 0.00003 -0.00001 -0.00001 0.00016 -0.00020 0.00007 -0.00013 0.00009 -0.00016 0.00028 -0.00002 -0.00009 -0.00039 -0.00042 0.00003 -0.00032 -0.00012 0.00019 0.00019 0.00011 0.00003 0.00007 -0.00028 -0.00003 0.00057 0.00011 -0.00012 -0.00003 -0.00027 -0.00018 -0.00039 -0.00053 0.00004 -0.00039 -0.00007 -0.00011 0.00043 -0.00015 0.00004 -0.00025 0.00007 0.00003 -0.00027 0.00057 -0.00030 -0.00035 -0.00026 -0.00025 -0.00030 -0.00020 0.00024 0.00013 0.00016 0.00023 0.00011 0.00014 0.00014 0.00010 0.00002 -0.00002 0.00020 0.00007 0.00003 0.00022 0.00009 0.00005 0.00062 0.00053 0.00052 0.00044 -0.00050 -0.00075 -0.00043 -0.00067 -0.00044 -0.00069 -0.00028 -0.00029 -0.00036 -0.00037 0.00005 0.00005 -0.00010 -0.00028 -0.00040 0.00003 -0.00012 0.00121 0.00131 0.00169 -0.00010 0.00014 -0.00012 0.00011 0.00016 0.00006 0.00026 0.00015 0.00014 0.00004 0.00057 0.00083 0.00073 -0.00053 0.00026 -0.00048 0.00031 -0.00046 0.00034 0.00028 0.00028 0.00018 0.00012 0.00013 0.00002 0.00033 0.00012 0.00007 0.00015 -0.00007 -0.00011 -0.00047 -0.00081 -0.00060 -0.00132 -0.00103 0.00015 0.00040 0.00001 -0.00029 -0.00005 -0.00043 -0.00022 -0.00065 -0.00069 0.00012 -0.00004 0.00040 -0.00045 0.00021 -0.00065 -0.00063 -0.00088 0.00088 -0.00006 3.37487 1.85236 1.83650 1.86553 3.36166 3.40978 1.85368 1.87091 1.82398 3.26858 3.27138 1.84220 1.84453 3.48025 3.62583 1.82296 3.49183 1.86177 3.41619 1.86846 1.82307 3.47611 3.40987 3.31000 1.85101 1.85484 3.28102 3.45475 1.86305 1.82279 3.45599 1.84636 1.85176 3.45929 1.87095 1.82390 3.45278 1.85071 1.85622 3.35405 1.82362 1.86863 3.42125 1.84783 1.85309 1.85141 1.84876 1.96478 1.70429 1.81748 1.83691 1.80491 1.92656 1.79246 1.97946 1.61242 2.73827 1.69464 1.86703 1.84948 2.17519 1.50680 2.27417 1.83899 1.88741 1.71327 1.86379 1.84413 1.67336 2.25562 2.13828 1.59386 1.81615 1.90765 1.68727 1.67389 2.34449 1.48841 1.86213 1.69947 2.24583 1.70199 1.98664 1.84691 2.90508 1.91839 2.02968 1.75541 1.85038 1.77438 2.11648 1.88542 1.80334 1.79632 2.90060 2.05984 1.91020 1.50611 1.85448 2.07806 2.04039 1.67477 1.73850 1.83356 2.93185 1.88189 2.15190 1.88556 2.80483 2.95049 3.01186 3.09462 2.97804 3.00454 3.01512 2.87624 3.19353 3.03045 3.00211 3.05265 2.97445 2.90623 3.04188 3.31839 2.95092 3.10508 3.27154 3.13140 3.04540 3.14205 3.12656 3.20902 3.04540 3.18410 3.23017 3.38009 3.08451 -2.50583 1.33809 -1.01813 -0.64501 -3.08428 0.84269 1.93824 -2.26689 0.03826 0.13828 2.21633 -1.76169 2.94983 1.06389 0.93500 -0.95095 -0.52542 -2.76499 1.11065 -2.47214 1.57148 -0.83606 -2.18705 -0.49321 -0.37668 1.31716 1.06164 2.85064 3.06771 -1.42648 -0.78389 1.00511 -1.42481 0.41576 2.60362 -1.83899 0.08024 1.92082 0.05714 1.77252 0.61946 2.71934 -1.07253 -0.24396 1.43748 -2.51026 -3.04868 -1.12388 -1.16124 0.76356 2.59403 -1.78721 0.13350 2.03545 -1.46645 0.43549 -0.45334 -2.68809 1.23052 -1.03426 2.78595 0.89172 -1.57127 -2.87812 0.94208 2.23070 -1.83628 0.41321 0.37287 2.58908 -1.44461 -2.35846 1.76900 -0.26217 2.17145 0.01573 -2.01544 1.29288 -0.37149 -2.43674 0.03773 -2.01207 -1.65458 2.51833 0.20960 0.21053 -1.89974 2.07471 -0.90145 1.07257 3.11574 -1.77571 0.12431 -2.86845 -0.60929 1.48113 -2.54289 0.32808 -1.44596 1.74960 -2.32057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.001469 0.000355 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.037672e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 4 5 6 6 6 7 10 10 12 12 14 14 14 14 15 17 17 17 18 20 20 20 23 23 25 26 26 26 29 29 31 32 32 32 35 35 38 38 21 40 42 10 35 10 12 5 8 34 29 7 9 37 20 11 24 13 19 15 16 36 39 23 18 19 27 32 21 22 41 24 25 26 27 28 30 30 31 38 33 34 40 36 37 39 41 1.786 0.9802 0.9718 0.9872 1.7789 1.8042 0.9809 0.99 0.9652 1.7296 1.7313 0.9749 0.9761 1.8413 1.9187 0.9647 1.8479 0.9852 1.8075 0.9888 0.9647 1.8397 1.8045 1.7514 0.9795 0.9816 1.7364 1.8281 0.9859 0.9646 1.8287 0.977 0.9799 1.8306 0.99 0.9652 1.8272 0.9794 0.9822 1.7752 0.965 0.9888 1.8103 0.9778 0.9806 0.9797 0.9783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 40 5 5 8 7 7 9 6 2 2 2 3 3 11 3 3 13 15 15 15 16 16 36 18 18 19 7 7 7 21 21 22 15 15 24 10 25 25 25 27 27 28 5 5 30 26 18 18 18 33 33 34 2 2 36 14 31 31 39 20 1 1 1 4 4 4 6 6 6 7 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 24 26 26 26 26 26 26 29 29 29 30 32 32 32 32 32 32 35 35 35 36 38 38 38 41 40 42 42 8 34 34 9 37 37 20 3 11 24 11 24 24 13 19 19 16 36 39 36 39 39 19 27 27 21 22 41 22 41 41 24 25 25 23 27 28 30 28 30 30 30 31 31 29 33 34 40 34 40 40 36 37 37 35 39 41 41 38 112.5689 97.6447 104.1328 105.2449 103.4253 110.3761 102.7012 113.4228 92.3915 156.8707 97.0961 106.9754 105.9711 124.6214 86.3136 130.3166 105.3683 108.1293 98.1674 106.7918 105.6656 95.8688 129.2395 122.5135 91.3165 104.0566 109.2894 96.666 95.8889 134.3332 85.2773 106.6882 97.3875 128.6805 97.5333 113.8363 105.8191 166.4522 109.9403 116.282 100.5685 106.022 101.6674 121.259 108.0151 103.3364 102.9199 166.1926 118.021 109.4369 86.3052 106.2502 119.0713 116.9005 95.9661 99.5923 105.0559 167.9879 107.8472 123.3192 108.0332 160.7232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 10 10 4 14 17 12 1 23 17 29 4 6 14 1 10 10 4 14 17 12 1 23 17 29 4 6 14 2 3 5 15 18 19 21 25 27 31 34 37 39 40 2 3 5 15 18 19 21 25 27 31 34 37 39 35 12 29 23 32 17 20 26 26 38 32 35 38 32 35 12 29 23 32 17 20 26 26 38 32 35 38 1 6 1 1 6 8 2 3 2 17 14 3 3 2 1 6 1 1 6 8 2 3 2 17 14 3 3 -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 -2 169.058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.5556 177.2983 170.6225 172.1457 172.7494 164.8126 182.9778 173.5995 172.002 174.9108 170.4251 166.5303 174.2972 190.152 169.1058 177.9054 187.4674 179.4199 174.4949 180.0017 179.1471 183.8611 174.5031 182.4316 185.073 193.6801 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 40 40 40 42 42 42 21 21 21 42 42 42 8 8 34 34 5 5 5 8 8 8 7 7 9 9 2 2 11 11 24 24 3 3 11 11 24 24 9 37 6 6 6 2 3 11 3 3 13 13 16 16 36 36 39 39 15 16 39 15 15 16 16 36 36 18 18 18 19 19 19 19 19 19 27 27 27 7 21 22 15 25 15 15 15 24 24 24 25 27 28 5 31 5 5 30 30 2 37 31 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 6 6 7 7 7 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 23 23 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 35 35 38 20 20 20 20 20 20 32 32 32 32 32 32 29 29 29 29 32 32 32 32 32 32 35 35 35 35 12 12 12 12 12 12 35 35 35 35 35 35 7 7 20 20 20 24 24 24 17 17 17 17 23 23 23 23 23 23 36 36 36 38 38 38 38 38 38 26 26 26 26 26 26 32 32 32 32 32 32 41 41 41 24 24 26 26 26 26 26 26 30 30 30 30 30 38 38 38 38 36 36 41 7 22 41 7 22 41 18 33 34 18 33 34 30 31 30 31 18 33 40 18 33 40 2 36 2 36 13 19 13 19 13 19 36 37 36 37 36 37 20 20 21 22 41 23 23 23 18 27 18 27 24 25 24 25 24 25 35 35 35 31 41 31 41 31 41 25 28 30 25 28 30 33 34 40 33 34 40 38 38 38 10 10 27 28 30 27 28 30 29 29 29 26 26 39 41 39 41 14 14 20 -143.556 76.6873 -58.3195 -36.9424 -176.6991 48.2941 111.0391 -129.8906 2.1835 7.9099 126.9802 -100.9457 169.0048 60.9507 53.57 -54.4841 -30.1159 -158.4266 63.6341 -141.6553 90.034 -47.9053 -125.3439 -28.2896 -21.6119 75.4424 60.8564 163.3724 175.7914 -81.6926 -44.8883 57.6277 -81.6194 23.8379 149.1972 -105.3454 4.5945 110.0518 3.2795 101.5735 35.5158 155.8051 -61.4444 -14.0471 82.2867 -143.9241 -174.6709 -64.4013 -66.5274 43.7422 148.6175 -102.4031 7.6344 116.6138 -84.0297 24.9497 -26.0074 -154.0638 70.4617 -59.2281 159.6078 51.1192 -90.0448 -164.878 53.958 127.7936 -105.2275 23.6652 21.3571 148.336 -82.7713 -135.1492 101.3496 -15.0253 124.4065 0.9052 -115.4696 74.1036 -21.2384 -139.5804 2.2373 -115.2245 -94.8094 144.2673 12.0084 12.0792 -108.8441 118.897 -51.6363 61.4909 178.5585 -101.7474 7.125 -164.3733 -34.884 84.8507 -145.6599 18.8338 -82.7973 100.1942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0461180790 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.642,-3.2434,-.9428;2.251,2.5707,-1.1001;.9769,.9724,-1.7171;-3.2828,-2.4773,1.519;-2.988,-1.556,1.7364;3.4503,-.5239,-.531;3.1525,-1.1119,.1806;-2.8227,-3.0377,2.1515;2.6529,-.4153,-1.072;1.5137,2.6673,-1.7514;1.9098,3.0038,-2.5608;.7345,.0337,-1.5732;.5282,-.0296,-.6167;1.0501,2.2781,1.8495;.4101,2.7369,1.2503;.8798,2.6137,2.7352;-1.9587,-.3204,-2.1135;-2.0907,-1.1842,-1.6741;-.9911,-.1835,-2.0608;1.9961,-2.3021,1.2112;1.5101,-2.7397,.4733;2.1268,-2.9761,1.884;-.5919,3.3702,.0083;.0328,3.2216,-.7219;-1.3111,2.7223,-.1311;-2.6481,1.5101,-.3011;-2.4324,.8341,-.9957;-3.4869,1.9003,-.5657;-2.3784,-.0202,2.0076;-2.6439,.5299,1.2455;-1.4262,-.171,1.8356;-2.0626,-2.7786,-.818;-2.5503,-3.4483,-1.3077;-2.5203,-2.7022,.06;3.3259,2.184,.1946;2.6486,2.235,.8925;3.4327,1.227,.0229;.2185,-.2181,1.1763;.6011,.6204,1.5122;-.324,-3.1159,-.8337;.8569,-.9313,1.3767;.9006,-2.5396,-1.5457; 0.000000 6.034701 0.000000 4.299385 2.135135 0.000000 4.695956 7.935093 6.365405 0.000000 4.816913 7.247216 5.834350 0.991502 0.000000 3.930863 3.367335 3.124700 7.304346 6.903470 0.000000 3.479613 4.001865 3.560805 6.713342 6.350057 0.969988 0.000000 4.649964 8.232270 6.744228 0.962127 1.547611 7.270938 6.580033 0.000000 3.472465 3.013115 2.269574 6.796852 6.403667 0.969729 1.517853 6.873863 0.000000 6.029068 0.988530 1.778177 7.756866 7.089811 3.927282 4.549825 8.159906 3.355867 0.000000 6.576660 1.561359 2.389268 8.581996 7.952694 4.351806 5.098948 9.005688 3.802548 0.961931 0.000000 3.338395 2.993398 0.980184 5.657324 5.228459 2.961862 3.199199 5.996695 2.032949 2.752260 3.343430 0.000000 3.232295 3.156499 1.554464 5.007638 4.497812 2.964851 2.948564 5.285872 2.206846 3.087388 3.858751 0.980511 0.000000 6.200870 3.198096 3.798846 6.441873 5.569491 4.390796 4.324085 6.583924 4.284681 3.651425 4.551573 4.105112 3.417619 0.000000 6.373999 2.990060 3.498593 6.395207 5.496596 4.800909 4.845480 6.679083 4.512137 3.198835 4.104201 3.922328 3.339644 0.989567 0.000000 6.920264 4.073262 4.746219 6.687658 5.774365 5.207723 5.056844 6.781412 5.178172 4.531476 5.409353 5.023920 4.283205 0.962331 1.562320 0.000000 4.083905 5.206474 3.232047 4.427291 4.172259 5.639437 5.658096 5.130371 4.728669 4.595088 5.120088 2.769594 2.917160 5.613455 5.125777 6.338448 0.000000 3.498976 5.768793 3.750010 3.645461 3.546084 5.696062 5.562019 4.313549 4.843005 5.275513 5.859076 3.078121 3.051175 5.853868 5.493714 6.533698 0.978068 0.000000 3.644161 4.361245 2.308113 4.829959 4.504408 4.709843 4.801634 5.407843 3.782881 3.807488 4.338685 1.806311 2.101812 5.051442 4.632043 5.858886 0.978625 1.536172 0.000000 2.712808 5.399178 4.509558 5.290786 5.066916 2.883026 1.953398 4.964559 3.033792 5.805522 6.510595 3.847049 3.264944 4.720220 5.282857 5.266283 5.533636 5.126030 4.910981 0.000000 1.735729 5.587977 4.343086 4.912619 4.819630 3.111777 2.330877 4.656001 3.016084 5.846802 6.507992 3.532880 3.081692 5.223396 5.639781 5.845700 4.957549 4.471740 4.383153 0.985970 0.000000 3.204175 6.299798 5.466359 5.444744 5.310271 3.687459 2.725584 4.957113 3.946145 6.740895 7.454046 4.790495 4.182160 5.363492 5.998940 5.790112 6.302674 5.801510 5.751616 0.961280 1.557585 0.000000 6.794603 3.154323 3.344767 6.611853 5.744075 5.638644 5.842925 7.115532 5.101526 2.832677 3.604571 3.923360 3.633711 2.697969 1.716845 3.189704 4.471072 5.081216 4.131509 6.349746 6.478064 7.154345 0.000000 6.497382 2.342464 2.634496 6.963656 6.163863 5.073919 5.415410 7.455809 4.496053 1.886839 2.636685 3.373421 3.290412 2.921875 2.065593 3.610892 4.295137 4.982607 3.799455 6.172705 6.256838 7.041783 0.972369 0.000000 6.329578 3.694697 3.288260 5.800585 4.960154 5.776627 5.892622 6.377543 5.142313 3.256986 4.044365 3.673289 3.345468 3.113829 2.207091 3.609413 3.688800 4.271886 3.502857 6.163141 6.177248 6.953551 0.977991 1.550623 0.000000 5.816570 5.075931 3.928742 4.428879 3.696947 6.432816 6.383931 5.169897 5.692276 4.556678 5.302078 3.903866 3.543933 4.346529 3.642118 4.783666 2.666590 3.074856 2.951354 6.195846 5.995918 6.906514 2.789958 3.208388 1.812737 0.000000 5.106942 4.996091 3.487500 4.244136 3.672258 6.055269 6.030078 5.004813 5.237037 4.416225 5.100128 3.317120 3.107219 4.723171 4.092070 5.296895 1.675324 2.156476 2.060876 5.858113 5.520248 6.602726 3.290445 3.442684 2.360088 0.992949 0.000000 6.606663 5.801589 4.702332 4.853013 4.182664 7.348666 7.328874 5.675250 6.581411 5.196125 5.858476 4.724341 4.455143 5.153720 4.380027 5.520243 3.108445 3.562564 3.578601 7.133082 6.897761 7.829026 3.297112 3.762744 2.366102 0.962200 1.560017 0.000000 5.312008 6.148349 5.110490 2.663496 1.674445 6.377500 5.926302 3.053427 5.912171 6.041618 6.957276 4.745011 3.916067 4.130623 3.993917 4.252356 4.153317 3.872035 4.301559 4.997780 4.986985 5.389731 4.322446 4.875786 3.637951 2.782926 3.122940 3.396963 0.000000 5.461154 5.798828 4.699247 3.086547 2.170349 6.434730 6.117830 3.685216 5.858295 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5.533800 6.395960 4.259616 3.580248 4.319950 3.855544 4.659750 3.527356 3.510302 3.658316 5.392937 5.237905 5.966085 3.612766 4.182821 2.813647 1.827177 2.247313 2.469883 0.979352 0.000000 4.508299 5.424504 4.335599 3.090045 2.178658 5.299308 4.885580 3.351267 4.822580 5.386400 6.323472 3.853566 2.968588 3.604454 3.484831 3.976933 4.012543 3.847346 3.826373 4.052328 4.072906 4.573177 3.897552 4.331375 3.360300 3.019766 3.207791 3.849495 0.982235 1.534301 0.000000 2.786609 7.104411 5.056264 2.715446 3.068646 6.050570 5.688117 3.196594 5.338706 6.774077 7.438835 4.180536 4.098723 6.979995 6.740028 7.657582 2.801590 1.828098 3.109551 4.681343 3.875844 5.056187 6.471837 6.444802 5.691116 4.510065 3.760687 5.043786 4.141307 4.114663 4.065479 0.000000 3.376416 7.958742 5.864508 3.169041 3.722140 6.836306 6.479565 3.621296 6.128612 7.587936 8.199161 5.001931 5.009554 7.942539 7.685597 8.618479 3.391152 2.435318 3.823009 5.445938 4.594497 5.736435 7.342446 7.301829 6.532896 5.240686 4.461257 5.662129 4.963259 4.920590 4.972975 0.965018 0.000000 3.361603 7.376876 5.446583 1.729637 2.183337 6.385170 5.928335 2.255179 5.731579 7.094269 7.836823 4.589642 4.300407 6.800269 6.589954 7.380409 3.269912 2.350074 3.601372 4.711155 4.046431 5.003164 6.430974 6.545942 5.625581 4.361458 3.785743 4.888357 3.497550 3.615234 3.555519 0.988843 1.563052 0.000000 5.864058 1.778870 3.276886 8.198767 7.482376 2.810621 3.354812 8.338904 2.961410 2.744624 3.289102 3.753183 3.563016 2.803511 3.159450 3.532208 6.334770 6.753978 5.425344 4.826902 5.207260 5.640957 4.087717 3.552027 4.704188 6.153577 6.159477 6.977480 6.349029 6.279610 5.486405 7.615567 8.517139 7.773993 0.000000 5.889692 2.117094 3.371895 7.652858 6.874625 3.234904 3.552784 7.788432 3.296640 2.946050 3.666694 3.772088 3.350789 1.839712 2.311826 2.561365 6.150548 6.539598 5.307065 4.688097 5.128684 5.480406 3.524036 3.198952 4.147578 5.618935 5.747852 6.448209 5.624626 5.597188 4.789182 7.369916 8.305964 7.411751 0.977814 0.000000 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3.163515 0.979716 0.000000 0.980246 6.125611 4.165481 3.864663 3.985327 4.461782 4.092055 4.046339 3.836634 5.964063 6.605817 3.196187 3.221359 6.355740 6.283910 7.132810 3.165898 2.488510 2.900476 3.277160 2.343997 3.745014 6.284239 6.058515 5.712429 5.069996 4.314702 5.809084 4.644232 4.713112 4.173237 1.810323 2.430279 2.423827 6.437149 6.349722 5.712888 3.779276 4.707145 0.000000 3.329503 4.528746 3.642599 4.501555 3.941206 3.146600 2.539236 4.425309 2.967353 4.830269 5.729612 3.045409 2.189296 3.334924 3.688438 3.963001 4.645927 4.469245 4.004641 1.828706 2.186266 2.545470 4.613019 4.602745 4.442476 4.723832 4.584172 5.680140 3.417042 3.829376 2.452810 4.483593 5.406319 4.336256 4.063155 3.618832 3.508931 0.978319 1.584418 3.546292 0.000000 0.971818 4.777256 2.901165 4.975349 4.828606 3.131036 3.006291 5.190175 2.399027 4.673143 5.261044 1.970866 2.262156 5.552367 5.495954 6.427807 3.129069 2.903237 2.433417 2.952094 2.143793 3.703496 5.526008 5.110304 5.141696 4.973699 4.249181 5.790318 4.966739 4.919806 4.298157 3.106817 3.796298 3.696088 5.134104 5.198407 4.391947 3.353696 4.105688 1.539648 3.143304 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4687,2.5687,1.0383;3.465,-.2345,1.0458;1.4047,.0708,1.6219;-4.1516,-.4275,-1.3497;-3.3035,-.898,-1.5484;2.0775,2.7557,.237;1.437,2.9845,-.4614;-4.2474,.2295,-2.0503;1.5796,2.1195,.7848;2.9932,-.779,1.7207;3.554,-.8031,2.5053;.5914,.551,1.3568;.4578,.3328,.4054;2.4613,-1.0997,-1.9563;2.223,-1.7949,-1.2948;2.6572,-1.557,-2.7829;-1.6279,-.8702,2.2456;-2.368,-.3592,1.8574;-.8315,-.3398,2.0269;-.242,2.968,-1.3899;-.8043,2.9223,-.5814;-.6814,3.5733,-1.999;1.8011,-2.7474,.1131;2.1814,-2.1527,.7887;.839,-2.7789,.2961;-.9659,-2.9109,.5719;-1.2605,-2.2196,1.2165;-1.2846,-3.7528,.9202;-1.7892,-1.6987,-1.7999;-1.5961,-2.238,-1.0056;-1.134,-.9698,-1.7351;-3.5721,.741,1.032;-4.393,.9445,1.4967;-3.8358,.3478,.1638;3.9097,.7184,-.389;3.4745,.132,-1.0393;3.2966,1.4757,-.2786;.1262,.2217,-1.3565;.9716,-.1076,-1.7262;-2.248,1.9752,1.0038;.0501,1.1723,-1.575;-.7483,1.9965,1.3514; 0.3914796 0.2726861 0.2274279 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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.06D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 -1.34496192e+00 3.85956660e-01 -4.93626954e-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 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.001398215 -0.002984212 0.001695321 0.000758466 0.000259900 0.000029827 -0.000061996 0.001212327 -0.000115697 -0.002617814 -0.000627507 -0.000598678 0.000206963 0.001329166 0.000544356 0.003688698 0.001865994 -0.000613454 -0.001437335 -0.003089954 0.003266916 0.000897485 -0.002423131 0.002508440 -0.004353021 0.000500361 -0.002520854 -0.002416408 0.000371678 0.001308178 0.000841509 0.001376944 -0.002634595 0.001007127 -0.002637846 -0.001444323 -0.000103861 -0.000353982 0.001921810 0.002299733 -0.000260420 -0.000793141 -0.000698890 0.000370510 -0.000340707 -0.000165835 0.000927278 0.002506740 -0.002054502 0.000488060 -0.002313377 -0.000123118 -0.002742210 0.000956569 0.003486391 0.000486933 0.000078392 0.001372583 0.002886032 -0.001040361 -0.000865639 -0.001003799 -0.000821503 0.000835576 -0.002161049 0.002673018 -0.000086575 0.002241370 0.001762624 0.002571554 -0.000599182 -0.002805455 -0.002508419 -0.001978168 -0.000422292 0.001184053 0.000806718 0.002431639 -0.000399751 -0.000061624 -0.000342108 -0.002581995 0.001324385 -0.000895297 -0.002317886 0.000252381 0.003158415 -0.000380744 0.002246016 -0.002263681 0.003226888 -0.000150800 -0.000859545 0.001422058 0.001269015 -0.000468370 -0.001387957 -0.002256640 -0.001788927 -0.000269071 -0.000122910 -0.000203220 0.002102756 0.001500952 -0.000476208 -0.002576242 0.000310568 0.002573917 0.000829044 -0.002425286 -0.000220607 -0.001511105 -0.000515198 -0.001059016 0.000656296 0.000998800 0.000552457 -0.002959967 0.000402949 0.000096318 0.001313537 -0.000737858 0.000116308 0.001779199 0.003703440 -0.003139826 0.004353021 0.001731915 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74481329719 -1070.74481590538 -0.000002608188 -1070.74481590362 0.000000001752 -1070.74481593782 -0.000000034192 -1070.74481593861 -0.000000000797 -1070.74481593870 -0.000000000090 -1070.74481594 6 1.067093081893e+03 -5.133274292698e+03 1.694096888191e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT33846.100S Tue Nov 5 05:39:44 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.683975 0.396121 0.468924 -0.759571 0.432097 -0.708681 0.373855 0.313197 0.337528 -0.783716 0.353453 -0.863715 0.383006 -0.764605 0.400728 0.350525 -0.790466 0.393421 0.402617 -0.799271 0.413182 0.351801 -0.738383 0.361531 0.397337 -0.786570 0.446751 0.338568 -0.737421 0.374558 0.356610 -0.799838 0.333466 0.467589 -0.750914 0.364794 0.396413 -0.830439 0.443296 0.408393 0.435191 0.302612 -0.00000 -19.12978 -19.12860 -19.12816 -19.12800 -19.12725 -19.12213 -19.12152 -19.12134 -19.11811 -19.11746 -19.11444 -19.11382 -19.11254 -19.11104 -1.03059 -1.02346 -1.02121 -1.01929 -1.01712 -1.01203 -1.01118 -1.00806 -1.00231 -1.00044 -0.99850 -0.99206 -0.99153 -0.98966 -0.55308 -0.54521 -0.54352 -0.53830 -0.53710 -0.53363 -0.53031 -0.52827 -0.52804 -0.52544 -0.52167 -0.52062 -0.51851 -0.51389 -0.44517 -0.43867 -0.43718 -0.42344 -0.41896 -0.40692 -0.40068 -0.39625 -0.39207 -0.39032 -0.38145 -0.37919 -0.37460 -0.36197 -0.33142 -0.33083 -0.32878 -0.32808 -0.32612 -0.32504 -0.32295 -0.32130 -0.31942 -0.31823 -0.31726 -0.31569 -0.31387 -0.31326 -0.00064 0.02693 0.03508 0.04419 0.05614 0.06275 0.07460 0.08075 0.08975 0.09685 0.10373 0.10595 0.11345 0.11902 0.12218 0.12704 0.13053 0.13484 0.14318 0.14601 0.14916 0.15597 0.16054 0.17055 0.17215 0.17533 0.17879 0.17997 0.18221 0.18551 0.19370 0.19737 0.20064 0.20904 0.21078 0.21533 0.21600 0.21987 0.22609 0.22928 0.23590 0.23736 0.24213 0.24480 0.24949 0.25308 0.25755 0.26266 0.26618 0.26965 0.27201 0.27409 0.27546 0.28044 0.28127 0.28364 0.28466 0.28871 0.29410 0.29571 0.29889 0.30178 0.30510 0.30673 0.31504 0.33000 0.33250 0.35217 0.36808 0.37432 0.38698 0.39307 0.41703 0.44111 0.44771 0.45758 0.46076 0.47301 0.47768 0.48110 0.50038 0.50493 0.50905 0.52581 0.52929 0.53627 0.54044 0.54932 0.55242 0.56225 0.57039 0.57243 0.57718 0.58241 0.59100 0.60099 0.60774 0.61087 0.61909 0.62796 0.63712 0.64472 0.65896 0.66079 0.67377 0.67457 0.67693 0.68480 0.69446 0.69979 0.72497 0.74327 0.92950 0.94277 0.95259 0.95625 0.96405 0.98101 0.98622 0.99231 0.99467 1.00150 1.00821 1.01592 1.02810 1.03131 1.03646 1.04013 1.04590 1.05045 1.05674 1.06089 1.06402 1.07131 1.07329 1.07925 1.08254 1.09007 1.09959 1.09975 1.10347 1.10626 1.11452 1.12022 1.12697 1.13477 1.14562 1.14846 1.15820 1.16039 1.16632 1.18526 1.21075 1.23603 1.25660 1.26141 1.26683 1.27490 1.27777 1.28574 1.28831 1.29441 1.30622 1.30888 1.32082 1.32329 1.33705 1.34495 1.35373 1.35771 1.36429 1.36870 1.37534 1.38648 1.39789 1.40482 1.42224 1.42453 1.42684 1.43959 1.44352 1.44995 1.46410 1.46855 1.48040 1.49069 1.50382 1.51601 1.52394 1.53483 1.53792 1.54761 1.55763 1.57716 1.58088 1.58937 1.59794 1.60337 1.62024 1.62556 1.63563 1.64565 1.65866 1.66913 1.68514 1.68559 1.69185 1.71471 1.72042 1.72699 1.74212 1.74951 1.75491 1.76259 1.77225 1.78451 1.78900 1.80387 1.81687 1.82057 1.85478 1.86792 1.88192 1.90370 2.02347 2.04197 2.04620 2.05602 2.06302 2.06903 2.13556 2.16500 2.18712 2.22121 2.24992 2.27639 2.30439 2.30748 2.31372 2.32911 2.35040 2.35101 2.36946 2.37339 2.39457 2.40303 2.40627 2.42595 2.44357 2.45203 2.47512 2.50267 2.52101 2.54142 2.56254 2.58005 2.59256 2.59853 2.64199 2.66245 2.67791 2.69925 2.70791 2.71376 2.72590 2.73789 2.74585 2.75476 2.76729 2.76958 2.77827 2.79659 2.79974 2.80615 2.84172 2.85737 2.86056 2.89272 2.91493 2.92947 3.06233 3.07122 3.08203 3.08574 3.08745 3.09452 3.10306 3.10496 3.10783 3.11403 3.11803 3.13125 3.13363 3.13485 3.14219 3.14449 3.14839 3.15614 3.15998 3.16779 3.17053 3.17651 3.18021 3.18528 3.19969 3.20577 3.21522 3.23262 3.29998 3.30352 3.31204 3.31735 3.32189 3.32447 3.32828 3.33489 3.34041 3.35678 3.36124 3.37798 3.39467 3.41758 3.68330 3.69099 3.69771 3.71236 3.71326 3.72029 3.73437 3.73532 3.73772 3.74461 3.75972 3.76417 3.77918 3.83664 3.90893 3.92087 3.92358 3.93092 3.93523 3.93637 3.94301 3.95522 3.96522 3.97135 3.97718 3.98246 3.99416 4.03150 4.99380 5.01589 5.02008 5.02789 5.02944 5.03310 5.04141 5.04654 5.05153 5.05804 5.06351 5.06874 5.17443 5.21257 5.38612 5.39500 5.39821 5.41928 5.42271 5.43971 5.45134 5.46187 5.46960 5.47342 5.49742 5.51207 5.53255 5.59287 5.65387 5.65899 5.66531 5.66665 5.67579 5.67730 5.69171 5.69759 5.71821 5.72745 5.73799 5.75074 5.79808 5.82470 49.87852 49.88967 49.89638 49.90682 49.91726 49.92119 49.92933 49.93406 49.94387 49.95040 49.95500 49.96068 49.97224 49.99645 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.728587 0.379745 0.467635 -0.745870 0.416865 -0.707941 0.360607 0.314794 0.340233 -0.766110 0.360515 -0.873462 0.416061 -0.760752 0.393576 0.359757 -0.780652 0.396318 0.389665 -0.776915 0.392279 0.360984 -0.743067 0.371142 0.391757 -0.769257 0.425475 0.339950 -0.752526 0.376854 0.374559 -0.790008 0.342015 0.441225 -0.752710 0.375581 0.388998 -0.820092 0.418557 0.416069 0.428196 0.328539 -0.00000 -1.27332231e+00 5.54797335e-02 -6.70557636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2365 0.1410 -1.7044 3.6605 -101.4024 -105.0124 -87.6733 -19.2156 2.7536 -15.7487 -3.3730 -6.9831 10.3561 -19.2156 2.7536 -15.7487 -112.0580 -36.6640 -37.0045 -57.1419 6.5740 45.3025 45.3948 14.3728 -30.0632 32.9528 -3431.3361 -1969.4950 -1075.3952 -415.6086 8.8217 41.6409 -248.7209 60.4566 -34.3174 -983.9623 -515.2980 -473.1400 -43.6727 -34.7323 -140.5782 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1070.7448159 7.343E-9 1.784E-5 -17.0089485,10.6237969,6.3851517,1.536061,8.1905899,-10.036586 C01 [X(H28O14)] -0.8461935 -0.9200096 0.7152721 -0.000003098 -0.000028166 0.000020471 0.000006925 -0.000000796 0.000007856 0.000008602 -0.000037035 0.000009752 0.000004561 0.000003491 0.000013304 -0.000000281 -0.000002245 -0.000019441 -0.000025485 -0.000006713 -0.000014288 -0.000023404 -0.000002807 -0.000013709 -0.000014734 0.000006270 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6032,-2.8645,-1.131;2.2975,2.5509,-1.1685;.9621,.931,-1.6806;-3.2308,-2.5432,1.5288;-2.9183,-1.6237,1.7212;3.3733,-.5939,-.4805;3.1088,-1.2091,.2279;-2.8064,-3.0998,2.1935;2.54,-.46,-.9708;1.5369,2.6375,-1.7919;1.8766,3.0502,-2.595;.7131,.0209,-1.4123;.5317,.0742,-.4454;1.1802,2.4511,1.9154;.4885,2.807,1.305;1.0683,2.906,2.7588;-1.9339,-.441,-2.1304;-2.1002,-1.3255,-1.7439;-.9769,-.2885,-1.9738;1.9351,-2.3574,1.2204;1.4387,-2.695,.4384;2.0673,-3.1092,1.8102;-.5628,3.2373,-.028;.0733,3.0728,-.7511;-1.299,2.6066,-.1713;-2.725,1.4758,-.3686;-2.5135,.7797,-1.04;-3.5538,1.8791,-.6549;-2.3404,-.0092,1.9595;-2.6202,.5291,1.1907;-1.3708,-.0938,1.8272;-2.1748,-2.9643,-.9372;-2.6672,-3.6659,-1.3806;-2.5758,-2.8705,-.0381;3.3675,2.1355,.1905;2.6952,2.2568,.89;3.4276,1.1654,.0604;.3337,-.0986,1.3316;.7519,.7132,1.6865;-.367,-2.9632,-1.032;.9395,-.8487,1.4976;.7186,-1.9498,-1.4383; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF54 water EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6032,-2.8645,-1.131;2.2975,2.5509,-1.1685;.9621,.931,-1.6806;-3.2308,-2.5432,1.5288;-2.9183,-1.6237,1.7212;3.3733,-.5939,-.4805;3.1088,-1.2091,.2279;-2.8064,-3.0998,2.1935;2.54,-.46,-.9708;1.5369,2.6375,-1.7919;1.8766,3.0502,-2.595;.7131,.0209,-1.4123;.5317,.0742,-.4454;1.1802,2.4512,1.9154;.4885,2.807,1.305;1.0683,2.906,2.7588;-1.9339,-.441,-2.1304;-2.1002,-1.3255,-1.7439;-.9769,-.2885,-1.9738;1.9351,-2.3574,1.2204;1.4387,-2.695,.4384;2.0673,-3.1092,1.8102;-.5628,3.2373,-.028;.0733,3.0728,-.7511;-1.299,2.6066,-.1713;-2.725,1.4758,-.3686;-2.5135,.7797,-1.04;-3.5538,1.8791,-.6549;-2.3404,-.0092,1.9595;-2.6202,.5291,1.1907;-1.3708,-.0938,1.8272;-2.1748,-2.9643,-.9372;-2.6672,-3.6659,-1.3806;-2.5758,-2.8705,-.0381;3.3675,2.1355,.1905;2.6952,2.2568,.89;3.4276,1.1654,.0604;.3337,-.0986,1.3316;.7519,.7132,1.6865;-.367,-2.9632,-1.032;.9395,-.8487,1.4976;.7186,-1.9498,-1.4383; Optimization 14H2O CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF54/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 1 1 1 2 2 3 3 4 4 4 5 6 6 6 7 10 10 12 12 14 14 14 14 15 17 17 17 18 20 20 20 23 23 25 26 26 26 29 29 31 32 32 32 35 35 38 38 21 40 42 10 35 10 12 5 8 34 29 7 9 37 20 11 24 13 19 15 16 36 39 23 18 19 27 32 21 22 41 24 25 26 27 28 30 30 31 38 33 34 40 36 37 39 41 1.786 0.9802 0.9718 0.9872 1.7789 1.8042 0.9809 0.99 0.9652 1.7296 1.7313 0.9749 0.9761 1.8413 1.9187 0.9647 1.8479 0.9852 1.8075 0.9888 0.9647 1.8397 1.8045 1.7514 0.9795 0.9816 1.7364 1.8281 0.9859 0.9646 1.8287 0.977 0.9799 1.8306 0.99 0.9652 1.8272 0.9794 0.9822 1.7752 0.965 0.9888 1.8103 0.9778 0.9806 0.9797 0.9783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 21 40 5 5 8 7 7 9 6 2 2 2 3 3 11 3 3 13 15 15 15 16 16 36 18 18 19 7 7 7 21 21 22 15 15 24 10 25 25 25 27 27 28 5 5 30 26 18 18 18 33 33 34 2 2 36 14 31 31 39 20 1 1 1 4 4 4 6 6 6 7 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 24 26 26 26 26 26 26 29 29 29 30 32 32 32 32 32 32 35 35 35 36 38 38 38 41 40 42 42 8 34 34 9 37 37 20 3 11 24 11 24 24 13 19 19 16 36 39 36 39 39 19 27 27 21 22 41 22 41 41 24 25 25 23 27 28 30 28 30 30 30 31 31 29 33 34 40 34 40 40 36 37 37 35 39 41 41 38 112.5689 97.6447 104.1328 105.2449 103.4253 110.3761 102.7012 113.4228 92.3915 156.8707 97.0961 106.9754 105.9711 124.6214 86.3136 130.3166 105.3683 108.1293 98.1674 106.7918 105.6656 95.8688 129.2395 122.5135 91.3165 104.0566 109.2894 96.666 95.8889 134.3332 85.2773 106.6882 97.3875 128.6805 97.5333 113.8363 105.8191 166.4522 109.9403 116.282 100.5685 106.022 101.6674 121.259 108.0151 103.3364 102.9199 166.1926 118.021 109.4369 86.3052 106.2502 119.0713 116.9005 95.9661 99.5923 105.0559 167.9879 107.8472 123.3192 108.0332 160.7232 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 10 10 4 14 17 12 1 23 17 29 4 6 14 1 10 10 4 14 17 12 1 23 17 29 4 6 14 1 2 3 5 15 18 19 21 25 27 31 34 37 39 40 2 3 5 15 18 19 21 25 27 31 34 37 39 40 35 12 29 23 32 17 20 26 26 38 32 35 38 32 35 12 29 23 32 17 20 26 26 38 32 35 38 32 1 6 1 1 6 8 2 3 2 17 14 3 3 2 1 6 1 1 6 8 2 3 2 17 14 3 3 2 -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 -2 169.058 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.5556 177.2983 170.6225 172.1457 172.7494 164.8126 182.9778 173.5995 172.002 174.9108 170.4251 166.5303 174.2972 190.152 169.1058 177.9054 187.4674 179.4199 174.4949 180.0017 179.1471 183.8611 174.5031 182.4316 185.073 193.6801 176.6966 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 40 40 40 42 42 42 21 21 21 42 42 42 8 8 34 34 5 5 5 8 8 8 7 7 9 9 2 2 11 11 24 24 3 3 11 11 24 24 9 37 6 6 6 2 3 11 3 3 13 13 16 16 36 36 39 39 15 16 39 15 15 16 16 36 36 18 18 18 19 19 19 19 19 19 27 27 27 7 21 22 15 25 15 15 15 24 24 24 25 27 28 5 31 5 5 30 30 2 37 31 39 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 6 6 7 7 7 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 23 23 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 35 35 38 38 20 20 20 20 20 20 32 32 32 32 32 32 29 29 29 29 32 32 32 32 32 32 35 35 35 35 12 12 12 12 12 12 35 35 35 35 35 35 7 7 20 20 20 24 24 24 17 17 17 17 23 23 23 23 23 23 36 36 36 38 38 38 38 38 38 26 26 26 26 26 26 32 32 32 32 32 32 41 41 41 24 24 26 26 26 26 26 26 30 30 30 30 30 38 38 38 38 36 36 41 41 7 22 41 7 22 41 18 33 34 18 33 34 30 31 30 31 18 33 40 18 33 40 2 36 2 36 13 19 13 19 13 19 36 37 36 37 36 37 20 20 21 22 41 23 23 23 18 27 18 27 24 25 24 25 24 25 35 35 35 31 41 31 41 31 41 25 28 30 25 28 30 33 34 40 33 34 40 38 38 38 10 10 27 28 30 27 28 30 29 29 29 26 26 39 41 39 41 14 14 20 20 -143.556 76.6873 -58.3195 -36.9424 -176.6991 48.2941 111.0391 -129.8906 2.1835 7.9099 126.9802 -100.9457 169.0048 60.9507 53.57 -54.4841 -30.1159 -158.4266 63.6341 -141.6553 90.034 -47.9053 -125.3439 -28.2896 -21.6119 75.4424 60.8564 163.3724 175.7914 -81.6926 -44.8883 57.6277 -81.6194 23.8379 149.1972 -105.3454 4.5945 110.0518 3.2795 101.5735 35.5158 155.8051 -61.4444 -14.0471 82.2867 -143.9241 -174.6709 -64.4013 -66.5274 43.7422 148.6175 -102.4031 7.6344 116.6138 -84.0297 24.9497 -26.0074 -154.0638 70.4617 -59.2281 159.6078 51.1192 -90.0448 -164.878 53.958 127.7936 -105.2275 23.6652 21.3571 148.336 -82.7713 -135.1492 101.3496 -15.0253 124.4065 0.9052 -115.4696 74.1036 -21.2384 -139.5804 2.2373 -115.2245 -94.8094 144.2673 12.0084 12.0792 -108.8441 118.897 -51.6363 61.4909 178.5585 -101.7474 7.125 -164.3733 -34.884 84.8507 -145.6599 18.8338 -82.7973 100.1942 -132.9557 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00015 0.00017 0.00021 0.00035 0.00049 0.00060 0.00072 0.00097 0.00107 0.00126 0.00160 0.00168 0.00186 0.00226 0.00276 0.00310 0.00337 0.00340 0.00357 0.00368 0.00395 0.00449 0.00492 0.00519 0.00580 0.00607 0.00640 0.00667 0.00704 0.00727 0.00776 0.00806 0.00815 0.00823 0.00845 0.00878 0.00941 0.00973 0.00989 0.01004 0.01036 0.01044 0.01084 0.01122 0.01132 0.01160 0.01228 0.01269 0.01274 0.01313 0.01315 0.01359 0.01391 0.01415 0.01455 0.01487 0.01517 0.01565 0.01591 0.01596 0.01628 0.01672 0.01726 0.01789 0.01850 0.01883 0.01948 0.01993 0.02053 0.02128 0.02366 0.02456 0.02762 0.03466 0.03662 0.03873 0.04134 0.04443 0.04598 0.04700 0.04807 0.04987 0.05228 0.05487 0.05630 0.06018 0.06382 0.06492 0.08775 0.09897 0.11354 0.14708 0.36634 0.37968 0.39201 0.41053 0.41649 0.42353 0.42646 0.43305 0.43411 0.44275 0.44554 0.45368 0.45417 0.46326 0.46471 0.46671 0.47003 0.47172 0.47363 0.48325 0.48789 0.49262 0.52622 0.52658 0.52719 0.52840 0.52851 0.52952 Angle between quadratic step and forces= 78.25 degrees. 1 2 3 0.00253509 0.00001005 0.00000000 0.00001823 0.00000414 0.00000414 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 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 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 3.37497 1.85240 1.83647 1.86555 3.36158 3.40949 1.85372 1.87088 1.82399 3.26854 3.27161 1.84221 1.84455 3.47960 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6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1301.3722688304 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0463980446 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.674392 0.000000 3.851799 2.160990 0.000000 4.677383 7.986744 6.320672 0.000000 4.698435 7.278862 5.758085 0.990029 0.000000 3.640355 3.394215 3.095091 7.173017 6.744783 0.000000 3.296147 4.092229 3.582025 6.607802 6.223125 0.974857 0.000000 4.767913 8.323630 6.742162 0.965211 1.553810 7.184610 6.513642 0.000000 3.091608 3.027185 2.220030 6.624941 6.196219 0.976094 1.523658 6.750139 0.000000 5.619691 0.987206 1.804227 7.784543 7.095692 3.941347 4.620315 8.225846 3.357871 0.000000 6.224797 1.568836 2.482645 8.624266 7.966518 4.471056 5.256301 9.092956 3.924242 0.964668 0.000000 2.901144 2.995149 0.980944 5.547877 5.070468 2.884989 3.153202 5.926757 1.940059 2.769426 3.453876 0.000000 3.018450 3.126518 1.563683 4.990487 4.413513 2.919310 2.956626 5.308528 2.143500 3.065029 3.909748 0.985194 0.000000 6.153820 3.281584 3.910240 6.674590 5.782700 4.452252 4.468223 6.839801 4.319043 3.729119 4.603000 4.147023 3.412299 0.000000 6.173551 3.075103 3.557762 6.519800 5.604471 4.803770 4.914811 6.821666 4.478968 3.273983 4.146822 3.898236 3.245581 0.988758 0.000000 6.974624 4.130428 4.860082 7.049080 6.122747 5.296730 5.244374 7.169551 5.235044 4.582641 5.416370 5.084072 4.309735 0.964722 1.568270 0.000000 3.648160 5.270772 3.235885 4.414938 4.147605 5.559834 5.619613 5.150391 4.621717 4.651693 5.188809 2.781226 3.030475 5.867751 5.312171 6.642276 0.000000 3.170597 5.890453 3.804362 3.670415 3.572792 5.664884 5.570920 4.376030 4.783091 5.379289 5.973779 3.136429 3.251500 6.197957 5.751046 6.944027 0.979514 0.000000 3.137356 4.408274 2.309305 4.736284 4.382299 4.609569 4.731643 5.349442 3.661181 3.861924 4.435709 1.807539 2.178023 5.223532 4.741350 6.065137 0.981552 1.545938 0.000000 2.749563 5.470870 4.491817 5.178443 4.933978 2.841098 1.918675 4.896891 2.960983 5.846581 6.618392 3.752452 3.264535 4.916846 5.363848 5.551730 5.465316 5.112304 4.792044 0.000000 1.785957 5.553344 4.226712 4.797539 4.666495 3.000332 2.245314 4.611378 2.862474 5.781006 6.511560 3.365654 3.045020 5.360171 5.650284 6.073952 4.801398 4.377396 4.176758 0.985882 0.000000 3.294528 6.400188 5.452528 5.335737 5.202970 3.644110 2.682984 4.888802 3.869763 6.803028 7.574929 4.692078 4.192798 5.631647 6.144007 6.170940 6.217488 5.760326 5.616279 0.964580 1.564781 0.000000 6.309357 3.154835 3.221095 6.554115 5.677790 5.511431 5.772091 7.080053 4.917957 2.807123 3.546141 3.726817 3.373036 2.726366 1.751411 3.246034 4.453037 5.111450 4.048334 6.252934 6.278203 7.111578 0.000000 5.973001 2.322351 2.498265 6.903302 6.092568 4.940429 5.339254 7.420538 4.314344 1.847925 2.579181 3.187567 3.048827 2.953301 2.114408 3.652022 4.275294 5.005515 3.727831 6.069659 6.045410 6.982366 0.977038 0.000000 5.871349 3.732563 3.193472 5.757043 4.909123 5.671819 5.843646 6.358275 4.978082 3.266460 4.019378 3.503479 3.136856 3.244222 2.326968 3.778803 3.678201 4.310075 3.425600 6.085911 5.997846 6.923094 0.979904 1.561023 0.000000 5.522399 5.198158 3.951301 4.473125 3.743208 6.440945 6.449651 5.244704 5.641820 4.641061 5.348859 3.876383 3.546350 4.627981 3.859947 5.120055 2.721078 3.182686 2.957286 6.239813 5.948394 6.981109 2.809568 3.244587 1.830595 0.000000 4.796118 5.128306 3.537378 4.260920 3.682999 6.070828 6.097030 5.058824 5.203815 4.519194 5.181345 3.335452 3.181957 5.017164 4.315220 5.637542 1.736399 2.257927 2.091464 5.894200 5.466209 6.650687 3.296840 3.468968 2.359542 0.990040 0.000000 6.325306 5.912065 4.726964 4.942676 4.280118 7.357394 7.396411 5.784561 6.534946 5.271013 5.884284 4.715155 4.471356 5.417038 4.587176 5.837098 3.191289 3.683554 3.616419 7.182835 6.858778 7.909299 3.344184 3.819730 2.418114 0.965162 1.561792 0.000000 5.135050 6.152147 5.004084 2.720172 1.731259 6.240387 5.842287 3.134214 5.710346 6.009359 6.920027 4.549002 3.746931 4.295366 4.045005 4.556000 4.132686 3.937691 4.172311 4.933591 4.879430 5.390779 4.201203 4.761591 3.530970 2.788044 3.106369 3.445740 0.000000 5.224715 5.816938 4.608528 3.150671 2.237213 6.322685 6.063820 3.769529 5.681353 5.533800 6.395960 4.259616 3.580248 4.319950 3.855544 4.659750 3.527356 3.510302 3.658316 5.392937 5.237905 5.966085 3.612766 4.182821 2.813647 1.827177 2.247313 2.469883 0.979352 0.000000 4.508299 5.424504 4.335599 3.090045 2.178658 5.299308 4.885580 3.351267 4.822580 5.386400 6.323472 3.853566 2.968588 3.604454 3.484831 3.976933 4.012543 3.847346 3.826373 4.052328 4.072906 4.573177 3.897552 4.331375 3.360300 3.019766 3.207791 3.849495 0.982235 1.534301 0.000000 2.786609 7.104411 5.056264 2.715446 3.068646 6.050570 5.688117 3.196594 5.338706 6.774077 7.438835 4.180536 4.098723 6.979995 6.740028 7.657582 2.801590 1.828098 3.109551 4.681343 3.875844 5.056187 6.471837 6.444802 5.691116 4.510065 3.760687 5.043786 4.141307 4.114663 4.065479 0.000000 3.376416 7.958742 5.864508 3.169041 3.722140 6.836306 6.479565 3.621296 6.128612 7.587936 8.199161 5.001931 5.009554 7.942539 7.685597 8.618479 3.391152 2.435318 3.823009 5.445938 4.594497 5.736435 7.342446 7.301829 6.532896 5.240686 4.461257 5.662129 4.963259 4.920590 4.972975 0.965018 0.000000 3.361603 7.376876 5.446583 1.729637 2.183337 6.385170 5.928335 2.255179 5.731579 7.094269 7.836823 4.589642 4.300407 6.800269 6.589954 7.380409 3.269912 2.350074 3.601372 4.711155 4.046431 5.003164 6.430974 6.545942 5.625581 4.361458 3.785743 4.888357 3.497550 3.615234 3.555519 0.988843 1.563052 0.000000 5.864058 1.778870 3.276886 8.198767 7.482376 2.810621 3.354812 8.338904 2.961410 2.744624 3.289102 3.753183 3.563016 2.803511 3.159450 3.532208 6.334770 6.753978 5.425344 4.826902 5.207260 5.640957 4.087717 3.552027 4.704188 6.153577 6.159477 6.977480 6.349029 6.279610 5.486405 7.615567 8.517139 7.773993 0.000000 5.889692 2.117094 3.371895 7.652858 6.874625 3.234904 3.552784 7.788432 3.296640 2.946050 3.666694 3.772088 3.350789 1.839712 2.311826 2.561365 6.150548 6.539598 5.307065 4.688097 5.128684 5.480406 3.524036 3.198952 4.147578 5.618935 5.747852 6.448209 5.624626 5.597188 4.789182 7.369916 8.305964 7.411751 0.977814 0.000000 5.063240 2.169651 3.027413 7.761757 7.127940 1.841326 2.401650 7.848846 2.119725 3.028746 3.606867 3.293568 3.135749 3.185168 3.589226 3.984646 6.010474 6.325901 5.064816 3.997920 4.359045 4.814942 4.497167 3.943141 4.946928 6.175381 6.054527 7.054196 6.185203 6.185339 5.266139 7.031132 7.909756 7.234557 0.980634 1.554324 0.000000 3.713075 4.138474 3.244743 4.326785 3.612931 3.573238 3.186263 4.428334 3.209204 4.323274 5.264374 2.772541 1.796305 2.749311 2.909845 3.406519 4.152696 4.109510 3.560891 2.771061 2.959704 3.506814 3.712266 3.803119 3.499029 3.837383 3.808308 4.792785 2.748363 3.023193 1.775173 4.433090 5.393219 4.245560 3.936665 3.364467 3.575711 0.000000 4.556296 3.730535 3.380661 5.146974 4.351174 3.643600 3.373051 5.239975 3.410927 4.051987 5.005739 3.175361 2.236416 1.804548 2.144509 2.461408 4.807730 4.904934 4.170168 3.323494 3.693914 4.044248 3.322552 3.459815 3.353058 4.110225 4.254598 5.037943 3.187349 3.413333 2.275328 5.382675 6.346128 5.185625 3.332019 2.606430 3.163515 0.979716 0.000000 0.980246 6.125611 4.165481 3.864663 3.985327 4.461782 4.092055 4.046339 3.836634 5.964063 6.605817 3.196187 3.221359 6.355740 6.283910 7.132810 3.165898 2.488510 2.900476 3.277160 2.343997 3.745014 6.284239 6.058515 5.712429 5.069996 4.314702 5.809084 4.644232 4.713112 4.173237 1.810323 2.430279 2.423827 6.437149 6.349722 5.712888 3.779276 4.707145 0.000000 3.329503 4.528746 3.642599 4.501555 3.941206 3.146600 2.539236 4.425309 2.967353 4.830269 5.729612 3.045409 2.189296 3.334924 3.688438 3.963001 4.645927 4.469245 4.004641 1.828706 2.186266 2.545470 4.613019 4.602745 4.442476 4.723832 4.584172 5.680140 3.417042 3.829376 2.452810 4.483593 5.406319 4.336256 4.063155 3.618832 3.508931 0.978319 1.584418 3.546292 0.000000 0.971818 4.777256 2.901165 4.975349 4.828606 3.131036 3.006291 5.190175 2.399027 4.673143 5.261044 1.970866 2.262156 5.552367 5.495954 6.427807 3.129069 2.903237 2.433417 2.952094 2.143793 3.703496 5.526008 5.110304 5.141696 4.973699 4.249181 5.790318 4.966739 4.919806 4.298157 3.106817 3.796298 3.696088 5.134104 5.198407 4.391947 3.353696 4.105688 1.539648 3.143304 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4687,2.5687,1.0383;3.465,-.2345,1.0458;1.4047,.0708,1.6219;-4.1516,-.4275,-1.3497;-3.3035,-.898,-1.5484;2.0775,2.7557,.237;1.437,2.9845,-.4614;-4.2474,.2295,-2.0503;1.5796,2.1195,.7848;2.9932,-.779,1.7207;3.554,-.8031,2.5053;.5914,.551,1.3568;.4578,.3328,.4054;2.4613,-1.0997,-1.9563;2.223,-1.7949,-1.2948;2.6572,-1.557,-2.7829;-1.6279,-.8702,2.2456;-2.368,-.3592,1.8574;-.8315,-.3398,2.0269;-.242,2.968,-1.3899;-.8043,2.9223,-.5814;-.6814,3.5733,-1.999;1.8011,-2.7474,.1131;2.1814,-2.1527,.7887;.839,-2.7789,.2961;-.9659,-2.9109,.5719;-1.2605,-2.2196,1.2165;-1.2846,-3.7528,.9202;-1.7892,-1.6987,-1.7999;-1.5961,-2.238,-1.0056;-1.134,-.9698,-1.7351;-3.5721,.741,1.032;-4.393,.9445,1.4967;-3.8358,.3478,.1638;3.9097,.7184,-.389;3.4745,.132,-1.0393;3.2966,1.4757,-.2786;.1262,.2217,-1.3565;.9716,-.1076,-1.7262;-2.248,1.9752,1.0038;.0501,1.1723,-1.575;-.7483,1.9965,1.3514; 0.3914796 0.2726861 0.2274279 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.06D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74481593875 -1070.74481594 1 1.067093078896e+03 -5.133274288378e+03 1.694096886868e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12839 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340184. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.11D+01 1.52D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.84D+00 1.31D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.73D-02 9.91D-03. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.35D-05 4.99D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.22D-08 1.87D-05. 68 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 9.73D-11 6.12D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 7.14D-14 2.58D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 8.10D-17 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 704 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.924 -1.266 157.620 0.308 -1.241 155.955 147.857 -1.255 145.725 0.517 -2.235 145.281 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14426.700S Tue Nov 5 06:10:36 2024 -19.12978 -19.12860 -19.12816 -19.12800 -19.12725 -19.12213 -19.12152 -19.12134 -19.11811 -19.11746 -19.11444 -19.11382 -19.11254 -19.11104 -1.03059 -1.02346 -1.02121 -1.01929 -1.01712 -1.01203 -1.01118 -1.00806 -1.00231 -1.00044 -0.99850 -0.99206 -0.99153 -0.98966 -0.55308 -0.54521 -0.54352 -0.53830 -0.53710 -0.53363 -0.53031 -0.52827 -0.52804 -0.52544 -0.52167 -0.52062 -0.51851 -0.51389 -0.44517 -0.43867 -0.43718 -0.42344 -0.41896 -0.40692 -0.40068 -0.39625 -0.39207 -0.39032 -0.38145 -0.37918 -0.37460 -0.36197 -0.33142 -0.33083 -0.32878 -0.32808 -0.32612 -0.32504 -0.32295 -0.32130 -0.31942 -0.31823 -0.31726 -0.31569 -0.31387 -0.31326 -0.00064 0.02693 0.03508 0.04419 0.05614 0.06275 0.07460 0.08075 0.08975 0.09685 0.10373 0.10595 0.11345 0.11902 0.12218 0.12704 0.13053 0.13484 0.14318 0.14601 0.14916 0.15597 0.16054 0.17055 0.17215 0.17533 0.17879 0.17997 0.18221 0.18551 0.19370 0.19737 0.20064 0.20904 0.21078 0.21533 0.21600 0.21987 0.22609 0.22928 0.23590 0.23736 0.24213 0.24480 0.24949 0.25308 0.25755 0.26266 0.26618 0.26965 0.27201 0.27409 0.27546 0.28044 0.28127 0.28364 0.28466 0.28871 0.29410 0.29571 0.29889 0.30178 0.30510 0.30673 0.31504 0.33000 0.33250 0.35217 0.36808 0.37432 0.38698 0.39307 0.41703 0.44111 0.44771 0.45758 0.46076 0.47301 0.47768 0.48110 0.50038 0.50493 0.50905 0.52581 0.52929 0.53627 0.54044 0.54932 0.55242 0.56225 0.57039 0.57243 0.57718 0.58241 0.59100 0.60099 0.60774 0.61087 0.61909 0.62796 0.63712 0.64472 0.65896 0.66079 0.67377 0.67457 0.67693 0.68480 0.69446 0.69979 0.72497 0.74327 0.92950 0.94277 0.95259 0.95625 0.96405 0.98101 0.98622 0.99231 0.99467 1.00150 1.00821 1.01592 1.02810 1.03131 1.03646 1.04013 1.04590 1.05045 1.05674 1.06089 1.06402 1.07131 1.07329 1.07925 1.08254 1.09007 1.09959 1.09975 1.10347 1.10626 1.11452 1.12022 1.12697 1.13477 1.14562 1.14846 1.15820 1.16039 1.16632 1.18526 1.21075 1.23603 1.25660 1.26141 1.26683 1.27490 1.27777 1.28574 1.28831 1.29441 1.30622 1.30888 1.32082 1.32329 1.33705 1.34495 1.35373 1.35771 1.36429 1.36870 1.37534 1.38648 1.39789 1.40482 1.42224 1.42453 1.42684 1.43959 1.44352 1.44995 1.46410 1.46855 1.48040 1.49069 1.50382 1.51601 1.52394 1.53483 1.53792 1.54761 1.55763 1.57716 1.58088 1.58937 1.59794 1.60337 1.62024 1.62556 1.63563 1.64565 1.65866 1.66913 1.68514 1.68559 1.69185 1.71471 1.72042 1.72699 1.74212 1.74951 1.75491 1.76259 1.77225 1.78451 1.78900 1.80387 1.81687 1.82057 1.85478 1.86792 1.88192 1.90370 2.02347 2.04197 2.04620 2.05602 2.06302 2.06903 2.13556 2.16500 2.18712 2.22121 2.24992 2.27639 2.30439 2.30748 2.31372 2.32911 2.35040 2.35101 2.36946 2.37339 2.39457 2.40303 2.40627 2.42595 2.44357 2.45203 2.47512 2.50267 2.52101 2.54142 2.56254 2.58005 2.59256 2.59853 2.64199 2.66245 2.67791 2.69925 2.70791 2.71376 2.72590 2.73789 2.74585 2.75476 2.76729 2.76958 2.77827 2.79659 2.79974 2.80615 2.84172 2.85737 2.86056 2.89272 2.91493 2.92947 3.06233 3.07122 3.08203 3.08574 3.08745 3.09452 3.10306 3.10496 3.10783 3.11403 3.11803 3.13125 3.13363 3.13485 3.14219 3.14449 3.14839 3.15614 3.15998 3.16779 3.17053 3.17651 3.18021 3.18528 3.19969 3.20577 3.21522 3.23262 3.29998 3.30352 3.31204 3.31735 3.32189 3.32447 3.32828 3.33489 3.34041 3.35678 3.36124 3.37798 3.39467 3.41758 3.68330 3.69099 3.69771 3.71236 3.71326 3.72029 3.73437 3.73532 3.73772 3.74461 3.75972 3.76417 3.77918 3.83664 3.90893 3.92087 3.92358 3.93092 3.93523 3.93637 3.94301 3.95522 3.96522 3.97135 3.97718 3.98246 3.99416 4.03150 4.99380 5.01589 5.02008 5.02789 5.02944 5.03310 5.04141 5.04654 5.05153 5.05804 5.06351 5.06874 5.17443 5.21257 5.38612 5.39500 5.39821 5.41928 5.42271 5.43971 5.45134 5.46187 5.46960 5.47342 5.49742 5.51207 5.53255 5.59287 5.65387 5.65899 5.66531 5.66665 5.67579 5.67730 5.69171 5.69759 5.71821 5.72745 5.73799 5.75074 5.79808 5.82470 49.87852 49.88967 49.89638 49.90682 49.91726 49.92119 49.92933 49.93406 49.94387 49.95040 49.95500 49.96068 49.97224 49.99645 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.728587 0.379745 0.467635 -0.745869 0.416865 -0.707941 0.360608 0.314794 0.340234 -0.766110 0.360515 -0.873461 0.416061 -0.760752 0.393576 0.359757 -0.780652 0.396318 0.389665 -0.776915 0.392279 0.360984 -0.743067 0.371142 0.391757 -0.769257 0.425474 0.339950 -0.752526 0.376854 0.374559 -0.790008 0.342015 0.441225 -0.752710 0.375581 0.388998 -0.820092 0.418557 0.416069 0.428196 0.328539 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 O O O O O O O O O O O O O O 0.016021 -0.014210 -0.007100 -0.025850 0.010235 -0.007419 0.005331 -0.023653 0.019831 -0.003833 -0.001113 -0.006769 0.011868 0.026661 -0.00000 -1.27332230e+00 5.54794348e-02 -6.70557728e-01 1.59924372e+02 -1.26635900e+00 1.57620281e+02 3.08015487e-01 -1.24142161e+00 1.55955260e+02 -0.0012 -0.0008 0.0007 4.9972 7.8511 12.0330 30.4476 33.2142 46.9500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4427 33.1871 46.9490 49.2458 55.1150 57.4312 60.9260 63.2607 66.8267 72.4660 76.4609 85.9473 88.1690 95.4826 128.4803 136.2486 158.4715 161.4680 166.5517 170.4584 177.7187 180.2459 184.4562 196.8540 199.8524 211.5731 219.6450 220.6825 222.1089 230.9459 233.6494 237.5337 240.9080 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF54/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2O CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1301.3722688304 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0463980446 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.674392 0.000000 3.851799 2.160990 0.000000 4.677383 7.986744 6.320672 0.000000 4.698435 7.278862 5.758085 0.990029 0.000000 3.640355 3.394215 3.095091 7.173017 6.744783 0.000000 3.296147 4.092229 3.582025 6.607802 6.223125 0.974857 0.000000 4.767913 8.323630 6.742162 0.965211 1.553810 7.184610 6.513642 0.000000 3.091608 3.027185 2.220030 6.624941 6.196219 0.976094 1.523658 6.750139 0.000000 5.619691 0.987206 1.804227 7.784543 7.095692 3.941347 4.620315 8.225846 3.357871 0.000000 6.224797 1.568836 2.482645 8.624266 7.966518 4.471056 5.256301 9.092956 3.924242 0.964668 0.000000 2.901144 2.995149 0.980944 5.547877 5.070468 2.884989 3.153202 5.926757 1.940059 2.769426 3.453876 0.000000 3.018450 3.126518 1.563683 4.990487 4.413513 2.919310 2.956626 5.308528 2.143500 3.065029 3.909748 0.985194 0.000000 6.153820 3.281584 3.910240 6.674590 5.782700 4.452252 4.468223 6.839801 4.319043 3.729119 4.603000 4.147023 3.412299 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3.000332 2.245314 4.611378 2.862474 5.781006 6.511560 3.365654 3.045020 5.360171 5.650284 6.073952 4.801398 4.377396 4.176758 0.985882 0.000000 3.294528 6.400188 5.452528 5.335737 5.202970 3.644110 2.682984 4.888802 3.869763 6.803028 7.574929 4.692078 4.192798 5.631647 6.144007 6.170940 6.217488 5.760326 5.616279 0.964580 1.564781 0.000000 6.309357 3.154835 3.221095 6.554115 5.677790 5.511431 5.772091 7.080053 4.917957 2.807123 3.546141 3.726817 3.373036 2.726366 1.751411 3.246034 4.453037 5.111450 4.048334 6.252934 6.278203 7.111578 0.000000 5.973001 2.322351 2.498265 6.903302 6.092568 4.940429 5.339254 7.420538 4.314344 1.847925 2.579181 3.187567 3.048827 2.953301 2.114408 3.652022 4.275294 5.005515 3.727831 6.069659 6.045410 6.982366 0.977038 0.000000 5.871349 3.732563 3.193472 5.757043 4.909123 5.671819 5.843646 6.358275 4.978082 3.266460 4.019378 3.503479 3.136856 3.244222 2.326968 3.778803 3.678201 4.310075 3.425600 6.085911 5.997846 6.923094 0.979904 1.561023 0.000000 5.522399 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4.594497 5.736435 7.342446 7.301829 6.532896 5.240686 4.461257 5.662129 4.963259 4.920590 4.972975 0.965018 0.000000 3.361603 7.376876 5.446583 1.729637 2.183337 6.385170 5.928335 2.255179 5.731579 7.094269 7.836823 4.589642 4.300407 6.800269 6.589954 7.380409 3.269912 2.350074 3.601372 4.711155 4.046431 5.003164 6.430974 6.545942 5.625581 4.361458 3.785743 4.888357 3.497550 3.615234 3.555519 0.988843 1.563052 0.000000 5.864058 1.778870 3.276886 8.198767 7.482376 2.810621 3.354812 8.338904 2.961410 2.744624 3.289102 3.753183 3.563016 2.803511 3.159450 3.532208 6.334770 6.753978 5.425344 4.826902 5.207260 5.640957 4.087717 3.552027 4.704188 6.153577 6.159477 6.977480 6.349029 6.279610 5.486405 7.615567 8.517139 7.773993 0.000000 5.889692 2.117094 3.371895 7.652858 6.874625 3.234904 3.552784 7.788432 3.296640 2.946050 3.666694 3.772088 3.350789 1.839712 2.311826 2.561365 6.150548 6.539598 5.307065 4.688097 5.128684 5.480406 3.524036 3.198952 4.147578 5.618935 5.747852 6.448209 5.624626 5.597188 4.789182 7.369916 8.305964 7.411751 0.977814 0.000000 5.063240 2.169651 3.027413 7.761757 7.127940 1.841326 2.401650 7.848846 2.119725 3.028746 3.606867 3.293568 3.135749 3.185168 3.589226 3.984646 6.010474 6.325901 5.064816 3.997920 4.359045 4.814942 4.497167 3.943141 4.946928 6.175381 6.054527 7.054196 6.185203 6.185339 5.266139 7.031132 7.909756 7.234557 0.980634 1.554324 0.000000 3.713075 4.138474 3.244743 4.326785 3.612931 3.573238 3.186263 4.428334 3.209204 4.323274 5.264374 2.772541 1.796305 2.749311 2.909845 3.406519 4.152696 4.109510 3.560891 2.771061 2.959704 3.506814 3.712266 3.803119 3.499029 3.837383 3.808308 4.792785 2.748363 3.023193 1.775173 4.433090 5.393219 4.245560 3.936665 3.364467 3.575711 0.000000 4.556296 3.730535 3.380661 5.146974 4.351174 3.643600 3.373051 5.239975 3.410927 4.051987 5.005739 3.175361 2.236416 1.804548 2.144509 2.461408 4.807730 4.904934 4.170168 3.323494 3.693914 4.044248 3.322552 3.459815 3.353058 4.110225 4.254598 5.037943 3.187349 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0.3914796 0.2726861 0.2274279 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.06D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74481593868 -1070.74481594 1 1.067093083313e+03 -5.133274289030e+03 1.694096883103e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT181.600S Tue Nov 5 06:11:00 2024 -19.12978 -19.12860 -19.12816 -19.12800 -19.12725 -19.12213 -19.12152 -19.12134 -19.11811 -19.11746 -19.11444 -19.11382 -19.11254 -19.11104 -1.03059 -1.02346 -1.02121 -1.01929 -1.01712 -1.01203 -1.01118 -1.00806 -1.00231 -1.00044 -0.99850 -0.99206 -0.99153 -0.98966 -0.55308 -0.54521 -0.54352 -0.53830 -0.53710 -0.53363 -0.53031 -0.52827 -0.52804 -0.52544 -0.52167 -0.52062 -0.51851 -0.51389 -0.44517 -0.43867 -0.43718 -0.42344 -0.41896 -0.40692 -0.40068 -0.39625 -0.39207 -0.39032 -0.38145 -0.37919 -0.37460 -0.36197 -0.33142 -0.33083 -0.32878 -0.32808 -0.32612 -0.32504 -0.32295 -0.32130 -0.31942 -0.31823 -0.31726 -0.31569 -0.31387 -0.31326 -0.00064 0.02693 0.03508 0.04419 0.05614 0.06275 0.07460 0.08075 0.08975 0.09685 0.10373 0.10595 0.11345 0.11902 0.12218 0.12704 0.13053 0.13484 0.14318 0.14601 0.14916 0.15597 0.16054 0.17055 0.17215 0.17533 0.17879 0.17997 0.18221 0.18551 0.19370 0.19737 0.20064 0.20904 0.21078 0.21533 0.21600 0.21987 0.22609 0.22928 0.23590 0.23736 0.24213 0.24480 0.24949 0.25308 0.25755 0.26266 0.26618 0.26965 0.27201 0.27409 0.27546 0.28044 0.28127 0.28364 0.28466 0.28871 0.29410 0.29571 0.29889 0.30178 0.30510 0.30673 0.31504 0.33000 0.33250 0.35217 0.36808 0.37432 0.38698 0.39307 0.41703 0.44111 0.44771 0.45758 0.46076 0.47301 0.47768 0.48110 0.50038 0.50493 0.50905 0.52581 0.52929 0.53627 0.54044 0.54932 0.55242 0.56225 0.57039 0.57243 0.57718 0.58241 0.59100 0.60099 0.60774 0.61087 0.61909 0.62796 0.63712 0.64472 0.65896 0.66079 0.67377 0.67457 0.67693 0.68480 0.69446 0.69979 0.72497 0.74327 0.92950 0.94277 0.95259 0.95625 0.96405 0.98101 0.98622 0.99231 0.99467 1.00150 1.00821 1.01592 1.02810 1.03131 1.03646 1.04013 1.04590 1.05045 1.05674 1.06089 1.06402 1.07131 1.07329 1.07925 1.08254 1.09007 1.09959 1.09975 1.10347 1.10626 1.11452 1.12022 1.12697 1.13477 1.14562 1.14846 1.15820 1.16039 1.16632 1.18526 1.21075 1.23603 1.25660 1.26141 1.26683 1.27490 1.27777 1.28574 1.28831 1.29441 1.30622 1.30888 1.32082 1.32329 1.33705 1.34495 1.35373 1.35771 1.36429 1.36870 1.37534 1.38648 1.39789 1.40482 1.42224 1.42453 1.42684 1.43959 1.44352 1.44995 1.46410 1.46855 1.48040 1.49069 1.50382 1.51601 1.52394 1.53483 1.53792 1.54761 1.55763 1.57716 1.58088 1.58937 1.59794 1.60337 1.62024 1.62556 1.63563 1.64565 1.65866 1.66913 1.68514 1.68559 1.69185 1.71471 1.72042 1.72699 1.74212 1.74951 1.75491 1.76259 1.77225 1.78451 1.78900 1.80387 1.81687 1.82057 1.85478 1.86792 1.88192 1.90370 2.02347 2.04197 2.04620 2.05602 2.06302 2.06903 2.13556 2.16500 2.18712 2.22121 2.24992 2.27639 2.30439 2.30748 2.31372 2.32911 2.35040 2.35101 2.36946 2.37339 2.39457 2.40303 2.40627 2.42595 2.44357 2.45203 2.47512 2.50267 2.52101 2.54142 2.56254 2.58005 2.59256 2.59853 2.64199 2.66245 2.67791 2.69925 2.70791 2.71376 2.72590 2.73789 2.74585 2.75476 2.76729 2.76958 2.77827 2.79659 2.79974 2.80615 2.84172 2.85737 2.86056 2.89272 2.91493 2.92947 3.06233 3.07122 3.08203 3.08574 3.08745 3.09452 3.10306 3.10496 3.10783 3.11403 3.11803 3.13125 3.13363 3.13485 3.14219 3.14449 3.14839 3.15614 3.15998 3.16779 3.17053 3.17651 3.18021 3.18528 3.19969 3.20577 3.21522 3.23262 3.29998 3.30352 3.31204 3.31735 3.32189 3.32447 3.32828 3.33489 3.34041 3.35678 3.36124 3.37798 3.39467 3.41758 3.68330 3.69099 3.69771 3.71236 3.71326 3.72029 3.73437 3.73532 3.73772 3.74461 3.75972 3.76417 3.77918 3.83664 3.90893 3.92087 3.92358 3.93092 3.93523 3.93637 3.94301 3.95522 3.96522 3.97135 3.97718 3.98246 3.99416 4.03150 4.99380 5.01589 5.02008 5.02789 5.02944 5.03310 5.04141 5.04654 5.05153 5.05804 5.06351 5.06874 5.17443 5.21257 5.38612 5.39500 5.39821 5.41928 5.42271 5.43970 5.45134 5.46187 5.46960 5.47342 5.49742 5.51207 5.53255 5.59287 5.65387 5.65899 5.66531 5.66665 5.67579 5.67730 5.69171 5.69759 5.71821 5.72745 5.73799 5.75074 5.79808 5.82470 49.87852 49.88967 49.89638 49.90682 49.91726 49.92119 49.92933 49.93406 49.94387 49.95040 49.95500 49.96068 49.97224 49.99645 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.728587 0.379744 0.467635 -0.745870 0.416865 -0.707941 0.360607 0.314794 0.340233 -0.766110 0.360515 -0.873462 0.416061 -0.760753 0.393576 0.359757 -0.780652 0.396318 0.389665 -0.776916 0.392279 0.360984 -0.743067 0.371142 0.391757 -0.769257 0.425475 0.339950 -0.752526 0.376854 0.374559 -0.790009 0.342015 0.441225 -0.752710 0.375581 0.388998 -0.820092 0.418557 0.416069 0.428196 0.328539 -0.00000 -3.2365 0.1410 -1.7044 3.6605 -101.4024 -105.0124 -87.6733 -19.2156 2.7536 -15.7487 -3.3730 -6.9831 10.3561 -19.2156 2.7536 -15.7487 -112.0580 -36.6640 -37.0045 -57.1419 6.5740 45.3025 45.3948 14.3728 -30.0632 32.9528 -3431.3361 -1969.4950 -1075.3952 -415.6085 8.8217 41.6409 -248.7209 60.4566 -34.3174 -983.9623 -515.2980 -473.1400 -43.6727 -34.7324 -140.5782 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7448159 RMSD=1.612e-09 Dipole=-0.8461934,-0.9200096,0.7152719 Quadrupole=-17.0089475,10.6237964,6.3851511,1.5360595,8.190589,-10.0365857 PG=C01 [X(H28O14)] 0 0.6032414006 -2.8644982253 -1.1309803427 0 2.2974558488 2.5509386312 -1.1684883552 0 0.9620611848 0.9309612717 -1.6806118007 0 -3.2308297821 -2.5432344164 1.5288320243 0 -2.91827872 -1.6237346921 1.721157666 0 3.3733203712 -0.593878329 -0.4804940912 0 3.1087927594 -1.2091348999 0.2279055028 0 -2.8064015619 -3.0997868029 2.1934696777 0 2.5399685684 -0.4600318465 -0.9707679674 0 1.5369173658 2.6375327062 -1.7919136055 0 1.8766042171 3.0501727144 -2.5949857397 0 0.7130506001 0.020888995 -1.4122594681 0 0.5316960544 0.0741854133 -0.4453691246 0 1.1801594807 2.4511498838 1.915418868 0 0.488457362 2.8069624168 1.3050185519 0 1.0682922242 2.9060121764 2.7587899946 0 -1.9338552649 -0.4410047656 -2.1304250714 0 -2.1001967118 -1.325527355 -1.7439045679 0 -0.9769451028 -0.2885318736 -1.97383902 0 1.9350818226 -2.357433633 1.2204415553 0 1.4386783479 -2.6950157041 0.4384026329 0 2.0673429341 -3.1091809563 1.8101851457 0 -0.5628386507 3.2372849538 -0.0280375739 0 0.0733225717 3.0728109137 -0.75112124 0 -1.2990134388 2.6066288923 -0.1713263662 0 -2.7250057397 1.4758246426 -0.368575678 0 -2.5135429634 0.7796929009 -1.0400386308 0 -3.5538156433 1.8790993977 -0.654900728 0 -2.3404476568 -0.0092469004 1.9594848223 0 -2.6201937016 0.5291475182 1.1907167587 0 -1.3708377557 -0.0937911403 1.8272203045 0 -2.1748281863 -2.9642972789 -0.9371802148 0 -2.6671779978 -3.6658931989 -1.3805934644 0 -2.5757586026 -2.8705364806 -0.0381398163 0 3.367518056 2.1354765343 0.1904587404 0 2.6951840406 2.2568173577 0.8900045032 0 3.4276264608 1.1653601213 0.060443514 0 0.3337398602 -0.0986448709 1.3316097897 0 0.751927483 0.7131639491 1.6864755441 0 -0.3669883403 -2.9631527556 -1.0319686437 0 0.9395015628 -0.8487271575 1.4975525198 0 0.7186103045 -1.9497975141 -1.4382969474 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6032,-2.8645,-1.131;2.2975,2.5509,-1.1685;.9621,.931,-1.6806;-3.2308,-2.5432,1.5288;-2.9183,-1.6237,1.7212;3.3733,-.5939,-.4805;3.1088,-1.2091,.2279;-2.8064,-3.0998,2.1935;2.54,-.46,-.9708;1.5369,2.6375,-1.7919;1.8766,3.0502,-2.595;.7131,.0209,-1.4123;.5317,.0742,-.4454;1.1802,2.4512,1.9154;.4885,2.807,1.305;1.0683,2.906,2.7588;-1.9339,-.441,-2.1304;-2.1002,-1.3255,-1.7439;-.9769,-.2885,-1.9738;1.9351,-2.3574,1.2204;1.4387,-2.695,.4384;2.0673,-3.1092,1.8102;-.5628,3.2373,-.028;.0733,3.0728,-.7511;-1.299,2.6066,-.1713;-2.725,1.4758,-.3686;-2.5135,.7797,-1.04;-3.5538,1.8791,-.6549;-2.3404,-.0092,1.9595;-2.6202,.5291,1.1907;-1.3708,-.0938,1.8272;-2.1748,-2.9643,-.9372;-2.6672,-3.6659,-1.3806;-2.5758,-2.8705,-.0381;3.3675,2.1355,.1905;2.6952,2.2568,.89;3.4276,1.1654,.0604;.3337,-.0986,1.3316;.7519,.7132,1.6865;-.367,-2.9632,-1.032;.9395,-.8487,1.4976;.7186,-1.9498,-1.4383; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF54/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2O CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1301.3722688304 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0463980446 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.674392 0.000000 3.851799 2.160990 0.000000 4.677383 7.986744 6.320672 0.000000 4.698435 7.278862 5.758085 0.990029 0.000000 3.640355 3.394215 3.095091 7.173017 6.744783 0.000000 3.296147 4.092229 3.582025 6.607802 6.223125 0.974857 0.000000 4.767913 8.323630 6.742162 0.965211 1.553810 7.184610 6.513642 0.000000 3.091608 3.027185 2.220030 6.624941 6.196219 0.976094 1.523658 6.750139 0.000000 5.619691 0.987206 1.804227 7.784543 7.095692 3.941347 4.620315 8.225846 3.357871 0.000000 6.224797 1.568836 2.482645 8.624266 7.966518 4.471056 5.256301 9.092956 3.924242 0.964668 0.000000 2.901144 2.995149 0.980944 5.547877 5.070468 2.884989 3.153202 5.926757 1.940059 2.769426 3.453876 0.000000 3.018450 3.126518 1.563683 4.990487 4.413513 2.919310 2.956626 5.308528 2.143500 3.065029 3.909748 0.985194 0.000000 6.153820 3.281584 3.910240 6.674590 5.782700 4.452252 4.468223 6.839801 4.319043 3.729119 4.603000 4.147023 3.412299 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0.3914796 0.2726861 0.2274279 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.06D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74481593868 -1070.74481594 1 1.067093083313e+03 -5.133274289030e+03 1.694096883103e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT12551.200S Tue Nov 5 06:41:10 2024 -19.12978 -19.12860 -19.12816 -19.12800 -19.12725 -19.12213 -19.12152 -19.12134 -19.11811 -19.11746 -19.11444 -19.11382 -19.11254 -19.11104 -1.03059 -1.02346 -1.02121 -1.01929 -1.01712 -1.01203 -1.01118 -1.00806 -1.00231 -1.00044 -0.99850 -0.99206 -0.99153 -0.98966 -0.55308 -0.54521 -0.54352 -0.53830 -0.53710 -0.53363 -0.53031 -0.52827 -0.52804 -0.52544 -0.52167 -0.52062 -0.51851 -0.51389 -0.44517 -0.43867 -0.43718 -0.42344 -0.41896 -0.40692 -0.40068 -0.39625 -0.39207 -0.39032 -0.38145 -0.37919 -0.37460 -0.36197 -0.33142 -0.33083 -0.32878 -0.32808 -0.32612 -0.32504 -0.32295 -0.32130 -0.31942 -0.31823 -0.31726 -0.31569 -0.31387 -0.31326 -0.00064 0.02693 0.03508 0.04419 0.05614 0.06275 0.07460 0.08075 0.08975 0.09685 0.10373 0.10595 0.11345 0.11902 0.12218 0.12704 0.13053 0.13484 0.14318 0.14601 0.14916 0.15597 0.16054 0.17055 0.17215 0.17533 0.17879 0.17997 0.18221 0.18551 0.19370 0.19737 0.20064 0.20904 0.21078 0.21533 0.21600 0.21987 0.22609 0.22928 0.23590 0.23736 0.24213 0.24480 0.24949 0.25308 0.25755 0.26266 0.26618 0.26965 0.27201 0.27409 0.27546 0.28044 0.28127 0.28364 0.28466 0.28871 0.29410 0.29571 0.29889 0.30178 0.30510 0.30673 0.31504 0.33000 0.33250 0.35217 0.36808 0.37432 0.38698 0.39307 0.41703 0.44111 0.44771 0.45758 0.46076 0.47301 0.47768 0.48110 0.50038 0.50493 0.50905 0.52581 0.52929 0.53627 0.54044 0.54932 0.55242 0.56225 0.57039 0.57243 0.57718 0.58241 0.59100 0.60099 0.60774 0.61087 0.61909 0.62796 0.63712 0.64472 0.65896 0.66079 0.67377 0.67457 0.67693 0.68480 0.69446 0.69979 0.72497 0.74327 0.92950 0.94277 0.95259 0.95625 0.96405 0.98101 0.98622 0.99231 0.99467 1.00150 1.00821 1.01592 1.02810 1.03131 1.03646 1.04013 1.04590 1.05045 1.05674 1.06089 1.06402 1.07131 1.07329 1.07925 1.08254 1.09007 1.09959 1.09975 1.10347 1.10626 1.11452 1.12022 1.12697 1.13477 1.14562 1.14846 1.15820 1.16039 1.16632 1.18526 1.21075 1.23603 1.25660 1.26141 1.26683 1.27490 1.27777 1.28574 1.28831 1.29441 1.30622 1.30888 1.32082 1.32329 1.33705 1.34495 1.35373 1.35771 1.36429 1.36870 1.37534 1.38648 1.39789 1.40482 1.42224 1.42453 1.42684 1.43959 1.44352 1.44995 1.46410 1.46855 1.48040 1.49069 1.50382 1.51601 1.52394 1.53483 1.53792 1.54761 1.55763 1.57716 1.58088 1.58937 1.59794 1.60337 1.62024 1.62556 1.63563 1.64565 1.65866 1.66913 1.68514 1.68559 1.69185 1.71471 1.72042 1.72699 1.74212 1.74951 1.75491 1.76259 1.77225 1.78451 1.78900 1.80387 1.81687 1.82057 1.85478 1.86792 1.88192 1.90370 2.02347 2.04197 2.04620 2.05602 2.06302 2.06903 2.13556 2.16500 2.18712 2.22121 2.24992 2.27639 2.30439 2.30748 2.31372 2.32911 2.35040 2.35101 2.36946 2.37339 2.39457 2.40303 2.40627 2.42595 2.44357 2.45203 2.47512 2.50267 2.52101 2.54142 2.56254 2.58005 2.59256 2.59853 2.64199 2.66245 2.67791 2.69925 2.70791 2.71376 2.72590 2.73789 2.74585 2.75476 2.76729 2.76958 2.77827 2.79659 2.79974 2.80615 2.84172 2.85737 2.86056 2.89272 2.91493 2.92947 3.06233 3.07122 3.08203 3.08574 3.08745 3.09452 3.10306 3.10496 3.10783 3.11403 3.11803 3.13125 3.13363 3.13485 3.14219 3.14449 3.14839 3.15614 3.15998 3.16779 3.17053 3.17651 3.18021 3.18528 3.19969 3.20577 3.21522 3.23262 3.29998 3.30352 3.31204 3.31735 3.32189 3.32447 3.32828 3.33489 3.34041 3.35678 3.36124 3.37798 3.39467 3.41758 3.68330 3.69099 3.69771 3.71236 3.71326 3.72029 3.73437 3.73532 3.73772 3.74461 3.75972 3.76417 3.77918 3.83664 3.90893 3.92087 3.92358 3.93092 3.93523 3.93637 3.94301 3.95522 3.96522 3.97135 3.97718 3.98246 3.99416 4.03150 4.99380 5.01589 5.02008 5.02789 5.02944 5.03310 5.04141 5.04654 5.05153 5.05804 5.06351 5.06874 5.17443 5.21257 5.38612 5.39500 5.39821 5.41928 5.42271 5.43970 5.45134 5.46187 5.46960 5.47342 5.49742 5.51207 5.53255 5.59287 5.65387 5.65899 5.66531 5.66665 5.67579 5.67730 5.69171 5.69759 5.71821 5.72745 5.73799 5.75074 5.79808 5.82470 49.87852 49.88967 49.89638 49.90682 49.91726 49.92119 49.92933 49.93406 49.94387 49.95040 49.95500 49.96068 49.97224 49.99645 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.728587 0.379744 0.467635 -0.745870 0.416865 -0.707941 0.360607 0.314794 0.340233 -0.766110 0.360515 -0.873462 0.416061 -0.760753 0.393576 0.359757 -0.780652 0.396318 0.389665 -0.776916 0.392279 0.360984 -0.743067 0.371142 0.391757 -0.769257 0.425475 0.339950 -0.752526 0.376854 0.374559 -0.790009 0.342015 0.441225 -0.752710 0.375581 0.388998 -0.820092 0.418557 0.416069 0.428196 0.328539 -0.00000 -3.2365 0.1410 -1.7044 3.6605 -101.4024 -105.0124 -87.6733 -19.2156 2.7536 -15.7487 -3.3730 -6.9831 10.3561 -19.2156 2.7536 -15.7487 -112.0580 -36.6640 -37.0045 -57.1419 6.5740 45.3025 45.3948 14.3728 -30.0632 32.9528 -3431.3361 -1969.4950 -1075.3952 -415.6085 8.8217 41.6409 -248.7209 60.4566 -34.3174 -983.9623 -515.2980 -473.1400 -43.6727 -34.7324 -140.5782 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF54water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7448159 RMSD=1.612e-09 Dipole=-0.8461934,-0.9200096,0.7152719 Quadrupole=-17.0089475,10.6237964,6.3851511,1.5360595,8.190589,-10.0365857 PG=C01 [X(H28O14)] 0 0.6032414006 -2.8644982253 -1.1309803427 0 2.2974558488 2.5509386312 -1.1684883552 0 0.9620611848 0.9309612717 -1.6806118007 0 -3.2308297821 -2.5432344164 1.5288320243 0 -2.91827872 -1.6237346921 1.721157666 0 3.3733203712 -0.593878329 -0.4804940912 0 3.1087927594 -1.2091348999 0.2279055028 0 -2.8064015619 -3.0997868029 2.1934696777 0 2.5399685684 -0.4600318465 -0.9707679674 0 1.5369173658 2.6375327062 -1.7919136055 0 1.8766042171 3.0501727144 -2.5949857397 0 0.7130506001 0.020888995 -1.4122594681 0 0.5316960544 0.0741854133 -0.4453691246 0 1.1801594807 2.4511498838 1.915418868 0 0.488457362 2.8069624168 1.3050185519 0 1.0682922242 2.9060121764 2.7587899946 0 -1.9338552649 -0.4410047656 -2.1304250714 0 -2.1001967118 -1.325527355 -1.7439045679 0 -0.9769451028 -0.2885318736 -1.97383902 0 1.9350818226 -2.357433633 1.2204415553 0 1.4386783479 -2.6950157041 0.4384026329 0 2.0673429341 -3.1091809563 1.8101851457 0 -0.5628386507 3.2372849538 -0.0280375739 0 0.0733225717 3.0728109137 -0.75112124 0 -1.2990134388 2.6066288923 -0.1713263662 0 -2.7250057397 1.4758246426 -0.368575678 0 -2.5135429634 0.7796929009 -1.0400386308 0 -3.5538156433 1.8790993977 -0.654900728 0 -2.3404476568 -0.0092469004 1.9594848223 0 -2.6201937016 0.5291475182 1.1907167587 0 -1.3708377557 -0.0937911403 1.8272203045 0 -2.1748281863 -2.9642972789 -0.9371802148 0 -2.6671779978 -3.6658931989 -1.3805934644 0 -2.5757586026 -2.8705364806 -0.0381398163 0 3.367518056 2.1354765343 0.1904587404 0 2.6951840406 2.2568173577 0.8900045032 0 3.4276264608 1.1653601213 0.060443514 0 0.3337398602 -0.0986448709 1.3316097897 0 0.751927483 0.7131639491 1.6864755441 0 -0.3669883403 -2.9631527556 -1.0319686437 0 0.9395015628 -0.8487271575 1.4975525198 0 0.7186103045 -1.9497975141 -1.4382969474 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6032,-2.8645,-1.131;2.2975,2.5509,-1.1685;.9621,.931,-1.6806;-3.2308,-2.5432,1.5288;-2.9183,-1.6237,1.7212;3.3733,-.5939,-.4805;3.1088,-1.2091,.2279;-2.8064,-3.0998,2.1935;2.54,-.46,-.9708;1.5369,2.6375,-1.7919;1.8766,3.0502,-2.595;.7131,.0209,-1.4123;.5317,.0742,-.4454;1.1802,2.4512,1.9154;.4885,2.807,1.305;1.0683,2.906,2.7588;-1.9339,-.441,-2.1304;-2.1002,-1.3255,-1.7439;-.9769,-.2885,-1.9738;1.9351,-2.3574,1.2204;1.4387,-2.695,.4384;2.0673,-3.1092,1.8102;-.5628,3.2373,-.028;.0733,3.0728,-.7511;-1.299,2.6066,-.1713;-2.725,1.4758,-.3686;-2.5135,.7797,-1.04;-3.5538,1.8791,-.6549;-2.3404,-.0092,1.9595;-2.6202,.5291,1.1907;-1.3708,-.0938,1.8272;-2.1748,-2.9643,-.9372;-2.6672,-3.6659,-1.3806;-2.5758,-2.8705,-.0381;3.3675,2.1355,.1905;2.6952,2.2568,.89;3.4276,1.1654,.0604;.3337,-.0986,1.3316;.7519,.7132,1.6865;-.367,-2.9632,-1.032;.9395,-.8487,1.4976;.7186,-1.9498,-1.4383; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF54/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2O CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 798 A 798 1120 882 70 70 1301.3722688304 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0463980446 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.674392 0.000000 3.851799 2.160990 0.000000 4.677383 7.986744 6.320672 0.000000 4.698435 7.278862 5.758085 0.990029 0.000000 3.640355 3.394215 3.095091 7.173017 6.744783 0.000000 3.296147 4.092229 3.582025 6.607802 6.223125 0.974857 0.000000 4.767913 8.323630 6.742162 0.965211 1.553810 7.184610 6.513642 0.000000 3.091608 3.027185 2.220030 6.624941 6.196219 0.976094 1.523658 6.750139 0.000000 5.619691 0.987206 1.804227 7.784543 7.095692 3.941347 4.620315 8.225846 3.357871 0.000000 6.224797 1.568836 2.482645 8.624266 7.966518 4.471056 5.256301 9.092956 3.924242 0.964668 0.000000 2.901144 2.995149 0.980944 5.547877 5.070468 2.884989 3.153202 5.926757 1.940059 2.769426 3.453876 0.000000 3.018450 3.126518 1.563683 4.990487 4.413513 2.919310 2.956626 5.308528 2.143500 3.065029 3.909748 0.985194 0.000000 6.153820 3.281584 3.910240 6.674590 5.782700 4.452252 4.468223 6.839801 4.319043 3.729119 4.603000 4.147023 3.412299 0.000000 6.173551 3.075103 3.557762 6.519800 5.604471 4.803770 4.914811 6.821666 4.478968 3.273983 4.146822 3.898236 3.245581 0.988758 0.000000 6.974624 4.130428 4.860082 7.049080 6.122747 5.296730 5.244374 7.169551 5.235044 4.582641 5.416370 5.084072 4.309735 0.964722 1.568270 0.000000 3.648160 5.270772 3.235885 4.414938 4.147605 5.559834 5.619613 5.150391 4.621717 4.651693 5.188809 2.781226 3.030475 5.867751 5.312171 6.642276 0.000000 3.170597 5.890453 3.804362 3.670415 3.572792 5.664884 5.570920 4.376030 4.783091 5.379289 5.973779 3.136429 3.251500 6.197957 5.751046 6.944027 0.979514 0.000000 3.137356 4.408274 2.309305 4.736284 4.382299 4.609569 4.731643 5.349442 3.661181 3.861924 4.435709 1.807539 2.178023 5.223532 4.741350 6.065137 0.981552 1.545938 0.000000 2.749563 5.470870 4.491817 5.178443 4.933978 2.841098 1.918675 4.896891 2.960983 5.846581 6.618392 3.752452 3.264535 4.916846 5.363848 5.551730 5.465316 5.112304 4.792044 0.000000 1.785957 5.553344 4.226712 4.797539 4.666495 3.000332 2.245314 4.611378 2.862474 5.781006 6.511560 3.365654 3.045020 5.360171 5.650284 6.073952 4.801398 4.377396 4.176758 0.985882 0.000000 3.294528 6.400188 5.452528 5.335737 5.202970 3.644110 2.682984 4.888802 3.869763 6.803028 7.574929 4.692078 4.192798 5.631647 6.144007 6.170940 6.217488 5.760326 5.616279 0.964580 1.564781 0.000000 6.309357 3.154835 3.221095 6.554115 5.677790 5.511431 5.772091 7.080053 4.917957 2.807123 3.546141 3.726817 3.373036 2.726366 1.751411 3.246034 4.453037 5.111450 4.048334 6.252934 6.278203 7.111578 0.000000 5.973001 2.322351 2.498265 6.903302 6.092568 4.940429 5.339254 7.420538 4.314344 1.847925 2.579181 3.187567 3.048827 2.953301 2.114408 3.652022 4.275294 5.005515 3.727831 6.069659 6.045410 6.982366 0.977038 0.000000 5.871349 3.732563 3.193472 5.757043 4.909123 5.671819 5.843646 6.358275 4.978082 3.266460 4.019378 3.503479 3.136856 3.244222 2.326968 3.778803 3.678201 4.310075 3.425600 6.085911 5.997846 6.923094 0.979904 1.561023 0.000000 5.522399 5.198158 3.951301 4.473125 3.743208 6.440945 6.449651 5.244704 5.641820 4.641061 5.348859 3.876383 3.546350 4.627981 3.859947 5.120055 2.721078 3.182686 2.957286 6.239813 5.948394 6.981109 2.809568 3.244587 1.830595 0.000000 4.796118 5.128306 3.537378 4.260920 3.682999 6.070828 6.097030 5.058824 5.203815 4.519194 5.181345 3.335452 3.181957 5.017164 4.315220 5.637542 1.736399 2.257927 2.091464 5.894200 5.466209 6.650687 3.296840 3.468968 2.359542 0.990040 0.000000 6.325306 5.912065 4.726964 4.942676 4.280118 7.357394 7.396411 5.784561 6.534946 5.271013 5.884284 4.715155 4.471356 5.417038 4.587176 5.837098 3.191289 3.683554 3.616419 7.182835 6.858778 7.909299 3.344184 3.819730 2.418114 0.965162 1.561792 0.000000 5.135050 6.152147 5.004084 2.720172 1.731259 6.240387 5.842287 3.134214 5.710346 6.009359 6.920027 4.549002 3.746931 4.295366 4.045005 4.556000 4.132686 3.937691 4.172311 4.933591 4.879430 5.390779 4.201203 4.761591 3.530970 2.788044 3.106369 3.445740 0.000000 5.224715 5.816938 4.608528 3.150671 2.237213 6.322685 6.063820 3.769529 5.681353 5.533800 6.395960 4.259616 3.580248 4.319950 3.855544 4.659750 3.527356 3.510302 3.658316 5.392937 5.237905 5.966085 3.612766 4.182821 2.813647 1.827177 2.247313 2.469883 0.979352 0.000000 4.508299 5.424504 4.335599 3.090045 2.178658 5.299308 4.885580 3.351267 4.822580 5.386400 6.323472 3.853566 2.968588 3.604454 3.484831 3.976933 4.012543 3.847346 3.826373 4.052328 4.072906 4.573177 3.897552 4.331375 3.360300 3.019766 3.207791 3.849495 0.982235 1.534301 0.000000 2.786609 7.104411 5.056264 2.715446 3.068646 6.050570 5.688117 3.196594 5.338706 6.774077 7.438835 4.180536 4.098723 6.979995 6.740028 7.657582 2.801590 1.828098 3.109551 4.681343 3.875844 5.056187 6.471837 6.444802 5.691116 4.510065 3.760687 5.043786 4.141307 4.114663 4.065479 0.000000 3.376416 7.958742 5.864508 3.169041 3.722140 6.836306 6.479565 3.621296 6.128612 7.587936 8.199161 5.001931 5.009554 7.942539 7.685597 8.618479 3.391152 2.435318 3.823009 5.445938 4.594497 5.736435 7.342446 7.301829 6.532896 5.240686 4.461257 5.662129 4.963259 4.920590 4.972975 0.965018 0.000000 3.361603 7.376876 5.446583 1.729637 2.183337 6.385170 5.928335 2.255179 5.731579 7.094269 7.836823 4.589642 4.300407 6.800269 6.589954 7.380409 3.269912 2.350074 3.601372 4.711155 4.046431 5.003164 6.430974 6.545942 5.625581 4.361458 3.785743 4.888357 3.497550 3.615234 3.555519 0.988843 1.563052 0.000000 5.864058 1.778870 3.276886 8.198767 7.482376 2.810621 3.354812 8.338904 2.961410 2.744624 3.289102 3.753183 3.563016 2.803511 3.159450 3.532208 6.334770 6.753978 5.425344 4.826902 5.207260 5.640957 4.087717 3.552027 4.704188 6.153577 6.159477 6.977480 6.349029 6.279610 5.486405 7.615567 8.517139 7.773993 0.000000 5.889692 2.117094 3.371895 7.652858 6.874625 3.234904 3.552784 7.788432 3.296640 2.946050 3.666694 3.772088 3.350789 1.839712 2.311826 2.561365 6.150548 6.539598 5.307065 4.688097 5.128684 5.480406 3.524036 3.198952 4.147578 5.618935 5.747852 6.448209 5.624626 5.597188 4.789182 7.369916 8.305964 7.411751 0.977814 0.000000 5.063240 2.169651 3.027413 7.761757 7.127940 1.841326 2.401650 7.848846 2.119725 3.028746 3.606867 3.293568 3.135749 3.185168 3.589226 3.984646 6.010474 6.325901 5.064816 3.997920 4.359045 4.814942 4.497167 3.943141 4.946928 6.175381 6.054527 7.054196 6.185203 6.185339 5.266139 7.031132 7.909756 7.234557 0.980634 1.554324 0.000000 3.713075 4.138474 3.244743 4.326785 3.612931 3.573238 3.186263 4.428334 3.209204 4.323274 5.264374 2.772541 1.796305 2.749311 2.909845 3.406519 4.152696 4.109510 3.560891 2.771061 2.959704 3.506814 3.712266 3.803119 3.499029 3.837383 3.808308 4.792785 2.748363 3.023193 1.775173 4.433090 5.393219 4.245560 3.936665 3.364467 3.575711 0.000000 4.556296 3.730535 3.380661 5.146974 4.351174 3.643600 3.373051 5.239975 3.410927 4.051987 5.005739 3.175361 2.236416 1.804548 2.144509 2.461408 4.807730 4.904934 4.170168 3.323494 3.693914 4.044248 3.322552 3.459815 3.353058 4.110225 4.254598 5.037943 3.187349 3.413333 2.275328 5.382675 6.346128 5.185625 3.332019 2.606430 3.163515 0.979716 0.000000 0.980246 6.125611 4.165481 3.864663 3.985327 4.461782 4.092055 4.046339 3.836634 5.964063 6.605817 3.196187 3.221359 6.355740 6.283910 7.132810 3.165898 2.488510 2.900476 3.277160 2.343997 3.745014 6.284239 6.058515 5.712429 5.069996 4.314702 5.809084 4.644232 4.713112 4.173237 1.810323 2.430279 2.423827 6.437149 6.349722 5.712888 3.779276 4.707145 0.000000 3.329503 4.528746 3.642599 4.501555 3.941206 3.146600 2.539236 4.425309 2.967353 4.830269 5.729612 3.045409 2.189296 3.334924 3.688438 3.963001 4.645927 4.469245 4.004641 1.828706 2.186266 2.545470 4.613019 4.602745 4.442476 4.723832 4.584172 5.680140 3.417042 3.829376 2.452810 4.483593 5.406319 4.336256 4.063155 3.618832 3.508931 0.978319 1.584418 3.546292 0.000000 0.971818 4.777256 2.901165 4.975349 4.828606 3.131036 3.006291 5.190175 2.399027 4.673143 5.261044 1.970866 2.262156 5.552367 5.495954 6.427807 3.129069 2.903237 2.433417 2.952094 2.143793 3.703496 5.526008 5.110304 5.141696 4.973699 4.249181 5.790318 4.966739 4.919806 4.298157 3.106817 3.796298 3.696088 5.134104 5.198407 4.391947 3.353696 4.105688 1.539648 3.143304 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4687,2.5687,1.0383;3.465,-.2345,1.0458;1.4047,.0708,1.6219;-4.1516,-.4275,-1.3497;-3.3035,-.898,-1.5484;2.0775,2.7557,.237;1.437,2.9845,-.4614;-4.2474,.2295,-2.0503;1.5796,2.1195,.7848;2.9932,-.779,1.7207;3.554,-.8031,2.5053;.5914,.551,1.3568;.4578,.3328,.4054;2.4613,-1.0997,-1.9563;2.223,-1.7949,-1.2948;2.6572,-1.557,-2.7829;-1.6279,-.8702,2.2456;-2.368,-.3592,1.8574;-.8315,-.3398,2.0269;-.242,2.968,-1.3899;-.8043,2.9223,-.5814;-.6814,3.5733,-1.999;1.8011,-2.7474,.1131;2.1814,-2.1527,.7887;.839,-2.7789,.2961;-.9659,-2.9109,.5719;-1.2605,-2.2196,1.2165;-1.2846,-3.7528,.9202;-1.7892,-1.6987,-1.7999;-1.5961,-2.238,-1.0056;-1.134,-.9698,-1.7351;-3.5721,.741,1.032;-4.393,.9445,1.4967;-3.8358,.3478,.1638;3.9097,.7184,-.389;3.4745,.132,-1.0393;3.2966,1.4757,-.2786;.1262,.2217,-1.3565;.9716,-.1076,-1.7262;-2.248,1.9752,1.0038;.0501,1.1723,-1.575;-.7483,1.9965,1.3514; 0.3914796 0.2726861 0.2274279 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 6.28D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 871 871 871 871 871 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75581639781 -1070.78171847487 -0.025902077058 -1070.78182015715 -0.000101682283 -1070.78183774900 -0.000017591844 -1070.78184716597 -0.000009416972 -1070.78184724535 -0.000000079383 -1070.78184726452 -0.000000019169 -1070.78184726503 -0.000000000507 -1070.78184727 8 1.066997189965e+03 -5.133607174931e+03 1.694488631026e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.92357 1.95776 1.96793 1.98391 2.00058 2.01208 2.03681 2.05384 2.07187 2.08101 2.09049 2.10006 2.12585 2.14977 2.16141 2.18496 2.20013 2.21915 2.22466 2.23493 2.24663 2.25409 2.26767 2.28223 2.29391 2.31135 2.32836 2.34082 2.36079 2.37712 2.39055 2.40528 2.69864 2.70528 2.72368 2.73102 2.73570 2.74955 2.75257 2.77287 2.78973 2.79869 2.81184 2.82218 2.82823 2.83576 2.84340 2.85420 2.86193 2.87419 2.89591 2.90943 2.93252 2.94291 2.97047 2.99420 3.03057 3.06408 3.07146 3.11580 3.13544 3.14565 3.15185 3.16731 3.17334 3.18246 3.19265 3.19777 3.22186 3.23376 3.24159 3.25437 3.26029 3.27272 3.27681 3.27946 3.28941 3.30056 3.30863 3.31173 3.31532 3.32672 3.32985 3.33892 3.34178 3.36332 3.37159 3.37498 3.38445 3.39392 3.40067 3.40932 3.42148 3.42799 3.43606 3.43771 3.45086 3.45521 3.45823 3.46876 3.47029 3.47710 3.47820 3.48563 3.48813 3.48957 3.49511 3.50747 3.50916 3.51217 3.51705 3.52423 3.53092 3.53423 3.54800 3.55368 3.56565 3.56969 3.58308 3.59083 3.59515 3.59851 3.61368 3.62348 3.62844 3.64235 3.64495 3.65499 3.68142 3.80249 3.82583 3.83025 3.83805 3.84853 3.85772 3.86938 3.89801 3.91689 3.94699 3.96950 3.97803 3.98297 4.00806 4.01344 4.03273 4.04273 4.05145 4.05825 4.07273 4.09708 4.10712 4.11435 4.13225 4.13632 4.14698 4.15584 4.15910 4.16980 4.18443 4.19259 4.19587 4.20064 4.21326 4.22266 4.23342 4.24463 4.26595 4.26975 4.28129 4.29470 4.30703 4.30824 4.33226 4.34558 4.35944 4.37235 4.37619 4.39064 4.40012 4.40371 4.41009 4.42270 4.43332 4.44652 4.48398 4.51345 4.63754 4.64394 4.64800 4.65190 4.65840 4.66404 4.70731 4.72247 4.73297 4.75283 4.76568 4.79080 4.79771 4.82538 4.84702 4.85083 4.85760 4.87169 4.88352 4.88756 4.89600 4.90133 4.90507 4.92122 4.92583 4.93388 4.95728 4.98523 5.02560 5.04353 5.05489 5.05730 5.06011 5.06619 5.07119 5.08176 5.15995 5.16378 5.16743 5.17284 5.17415 5.17654 5.19203 5.20584 5.21343 5.21859 5.23662 5.24275 5.25140 5.25482 5.26015 5.27094 5.27642 5.27953 5.28705 5.29147 5.29630 5.30114 5.30841 5.31681 5.32346 5.32464 5.33045 5.33831 5.34650 5.35781 5.36972 5.37577 5.37627 5.38090 5.38603 5.39769 5.39896 5.40325 5.41188 5.41594 5.42119 5.42401 5.43003 5.43379 5.43940 5.45036 5.45358 5.46013 5.46789 5.47062 5.47556 5.47959 5.48441 5.49125 5.50361 5.50846 5.51843 5.53252 5.55250 5.56353 5.56886 5.57202 5.57676 5.58005 5.58389 5.59162 5.59333 5.59903 5.60257 5.60876 5.61382 5.61460 5.62344 5.62461 5.63728 5.64205 5.66341 5.68225 5.68878 5.70266 5.70716 5.71834 5.72026 5.74017 5.74418 5.75441 5.76448 5.77569 5.78765 5.79427 5.80485 5.82345 5.82627 5.83700 5.85702 5.87287 5.88849 5.90364 5.92120 5.93490 5.95294 5.97141 5.99222 6.02491 6.93423 6.94115 6.95530 6.96323 6.96669 6.98317 6.99161 6.99814 7.00780 7.01094 7.01427 7.01727 7.02177 7.03265 7.03700 7.05008 7.05093 7.06831 7.07398 7.07953 7.08645 7.09546 7.11678 7.12711 7.14418 7.14935 7.17296 7.21522 14.35806 14.36238 14.36747 14.37621 14.38157 14.38612 14.38999 14.39235 14.39462 14.39700 14.39958 14.40128 14.40252 14.40745 14.40866 14.41143 14.41326 14.41883 14.42026 14.42910 14.43181 14.43936 14.44031 14.44624 14.45661 14.45972 14.46002 14.46695 14.46881 14.47366 14.47982 14.48315 14.49309 14.49804 14.50519 14.50834 14.51748 14.52523 14.53109 14.53488 14.54931 14.56980 14.66780 14.66864 14.67340 14.67729 14.67916 14.68517 14.68630 14.68970 14.69527 14.70089 14.70919 14.71982 14.75499 14.80776 15.05246 15.05769 15.06132 15.06207 15.06708 15.06882 15.07603 15.07738 15.07938 15.08534 15.09168 15.09187 15.10281 15.12423 50.01987 50.02880 50.03061 50.03395 50.03944 50.04162 50.05462 50.06642 50.07358 50.07706 50.08098 50.09423 50.11152 50.13268 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.812444 0.433291 0.449496 -0.821945 0.512485 -0.744118 0.329976 0.294282 0.383900 -0.748201 0.320527 -0.902547 0.500904 -0.764043 0.454794 0.319744 -0.923636 0.445176 0.467360 -0.729692 0.429890 0.322031 -0.833759 0.394331 0.434155 -0.774375 0.487704 0.305937 -0.887732 0.410043 0.455195 -0.791956 0.299484 0.496557 -0.837459 0.399983 0.420386 -0.805103 0.410765 0.467551 0.391796 0.339267 -0.00000 -3.1020 0.1030 -1.6352 3.5081 -99.6123 -103.4741 -86.9252 -18.5073 2.6071 -15.2973 -2.9418 -6.8036 9.7453 -18.5073 2.6071 -15.2973 -108.8698 -35.9431 -35.8017 -55.4804 6.5814 44.6374 44.4808 13.7385 -29.7704 32.1569 -3376.3471 -1945.7781 -1066.5270 -400.3090 7.9813 42.1770 -241.7827 58.1779 -34.8694 -971.7689 -513.6463 -469.3131 -40.7930 -34.4384 -137.3537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7818473 RMSD=7.267e-09 Dipole=-0.8195924,-0.8725616,0.6869415 Quadrupole=-16.2758222,10.3089794,5.9668428,1.6174322,7.9619985,-9.7195658 PG=C01 [X(H28O14)] 0 0.6032414006 -2.8644982253 -1.1309803427 0 2.2974558488 2.5509386312 -1.1684883552 0 0.9620611848 0.9309612717 -1.6806118007 0 -3.2308297821 -2.5432344164 1.5288320243 0 -2.91827872 -1.6237346921 1.721157666 0 3.3733203712 -0.593878329 -0.4804940912 0 3.1087927594 -1.2091348999 0.2279055028 0 -2.8064015619 -3.0997868029 2.1934696777 0 2.5399685684 -0.4600318465 -0.9707679674 0 1.5369173658 2.6375327062 -1.7919136055 0 1.8766042171 3.0501727144 -2.5949857397 0 0.7130506001 0.020888995 -1.4122594681 0 0.5316960544 0.0741854133 -0.4453691246 0 1.1801594807 2.4511498838 1.915418868 0 0.488457362 2.8069624168 1.3050185519 0 1.0682922242 2.9060121764 2.7587899946 0 -1.9338552649 -0.4410047656 -2.1304250714 0 -2.1001967118 -1.325527355 -1.7439045679 0 -0.9769451028 -0.2885318736 -1.97383902 0 1.9350818226 -2.357433633 1.2204415553 0 1.4386783479 -2.6950157041 0.4384026329 0 2.0673429341 -3.1091809563 1.8101851457 0 -0.5628386507 3.2372849538 -0.0280375739 0 0.0733225717 3.0728109137 -0.75112124 0 -1.2990134388 2.6066288923 -0.1713263662 0 -2.7250057397 1.4758246426 -0.368575678 0 -2.5135429634 0.7796929009 -1.0400386308 0 -3.5538156433 1.8790993977 -0.654900728 0 -2.3404476568 -0.0092469004 1.9594848223 0 -2.6201937016 0.5291475182 1.1907167587 0 -1.3708377557 -0.0937911403 1.8272203045 0 -2.1748281863 -2.9642972789 -0.9371802148 0 -2.6671779978 -3.6658931989 -1.3805934644 0 -2.5757586026 -2.8705364806 -0.0381398163 0 3.367518056 2.1354765343 0.1904587404 0 2.6951840406 2.2568173577 0.8900045032 0 3.4276264608 1.1653601213 0.060443514 0 0.3337398602 -0.0986448709 1.3316097897 0 0.751927483 0.7131639491 1.6864755441 0 -0.3669883403 -2.9631527556 -1.0319686437 0 0.9395015628 -0.8487271575 1.4975525198 0 0.7186103045 -1.9497975141 -1.4382969474