Gaussian 16 GINC-GRINYON LAMSABHI Optimization 15-agua/ CONF91 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9315,2.2542,-.9496;-.8613,3.4001,-.4283;-.8368,.9434,.7793;-.8762,-.2567,3.8197;-1.0836,-1.0766,3.323;-1.2421,-2.5261,2.3046;-1.7598,-2.3664,1.4788;-1.3167,-.3466,4.6697;-1.5724,-3.3488,2.6766;-.5264,3.4356,-1.3294;-1.1157,2.8257,-1.8311;-.6938,.2648,.0746;-.4266,.7494,-.7116;-.9483,1.9791,2.1259;-1.0123,1.266,2.7902;.0008,2.21,2.1156;-2.4541,-1.8591,-.0122;-1.9852,-1.0025,-.0224;-2.0141,-2.3451,-.733;1.9303,-.1501,3.2195;1.0457,-.1391,3.6237;1.7975,-.7282,2.4422;-.9478,-2.7229,-2.2233;.0092,-2.7363,-1.9737;-1.0775,-3.4823,-2.7997;1.9769,.0933,-2.5172;2.6189,.31,-3.2003;1.9801,.8628,-1.8926;-2.1633,1.7612,-2.6972;-1.594,1.0102,-2.9931;-2.3843,2.2321,-3.506;1.8201,2.1837,1.8832;1.9411,1.3467,2.3954;2.3201,2.8554,2.3567;-.5818,-.2421,-3.5383;-.8136,-1.0973,-3.1321;.3251,-.0661,-3.2166;1.6522,-2.5535,-1.5276;1.8576,-1.6877,-1.9239;1.5211,-2.3385,-.5824;1.1067,-1.6152,1.0081;.447,-2.1589,1.4745;1.0611,2.6709,-1.1259;.5625,-.8807,.6485;1.9544,2.1414,.0171; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372106/Gau-27094.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372106/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF91/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 15-agua/ CONF91 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 3 3 4 4 4 4 5 6 6 6 7 10 10 11 12 12 12 14 14 16 17 17 19 20 20 20 22 23 23 23 24 26 26 26 26 29 29 30 32 32 32 35 35 38 38 40 41 41 28 43 45 10 12 14 5 8 15 21 6 7 9 42 17 11 43 29 13 18 44 15 16 32 18 19 23 21 22 33 41 24 25 36 38 27 28 37 39 30 31 35 33 34 45 36 37 39 40 41 42 44 1.6816 0.9809 0.9735 0.962 0.9886 1.7025 0.9808 0.9616 1.843 1.9355 1.7785 0.9877 0.9613 1.9176 1.7212 0.9854 1.7738 1.7265 0.9614 1.812 1.7944 0.9767 0.9768 1.8343 0.9766 0.9743 1.8711 0.9726 0.9779 1.7087 1.8222 0.9891 0.9621 1.8671 1.7123 0.9622 0.991 1.8008 1.881 0.9877 0.9616 1.7 0.9888 0.962 1.8713 0.9748 0.9783 0.9741 0.9782 1.7957 0.9738 0.9823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 28 28 43 5 5 5 8 8 15 5 5 5 7 7 9 2 2 11 3 3 3 13 13 18 3 3 15 14 7 7 18 12 17 21 21 22 4 20 19 19 19 24 24 25 27 27 27 28 28 37 11 11 30 16 16 16 33 33 34 30 30 36 24 24 39 22 22 22 40 40 42 6 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 16 17 17 17 18 19 20 20 20 21 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 41 41 41 41 41 41 42 43 45 45 8 15 21 15 21 21 7 9 42 9 42 42 11 43 43 13 18 44 18 44 44 15 16 16 32 18 19 19 17 23 22 33 33 20 41 24 25 36 25 36 36 28 37 39 37 39 39 30 31 31 33 34 45 34 45 45 36 37 37 39 40 40 40 42 44 42 44 44 41 106.0437 117.4077 104.394 105.8176 113.0917 102.0913 122.4932 123.3714 88.0859 113.1767 120.4283 90.7611 106.3736 93.9418 129.3496 104.2365 100.8467 109.0751 106.0887 114.5235 108.1474 120.4532 112.8752 93.9927 95.6308 94.1235 104.088 164.0687 94.2337 108.1588 102.3018 162.7659 161.3166 102.3279 101.3207 97.7747 160.8251 164.7772 110.6766 124.0312 104.6455 105.7199 93.7354 113.9115 105.6857 110.8718 118.6541 108.4504 122.4475 88.8844 105.6277 105.0406 104.6438 93.8928 116.3027 101.4149 105.814 119.2511 117.9883 111.7779 108.3039 103.9631 101.0248 98.4297 103.067 143.6713 98.7251 97.7103 110.8306 96.0165 102.5589 155.6448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 12 4 6 10 4 23 1 29 20 23 26 26 38 1 12 1 12 4 6 10 4 23 1 29 20 23 26 26 38 1 12 1 3 5 7 11 15 24 28 30 33 36 37 39 40 43 44 45 3 5 7 11 15 24 28 30 33 36 37 39 40 43 44 45 14 6 17 29 14 38 26 35 32 35 35 38 41 10 41 32 14 6 17 29 14 38 26 35 32 35 35 38 41 10 41 32 1 1 1 3 17 2 5 1 3 3 2 3 1 3 4 2 1 1 1 3 17 2 5 1 3 3 2 3 1 3 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.2587 169.5707 179.7771 174.2438 173.1942 183.3781 179.2736 172.297 176.3189 181.7339 169.8622 169.4346 177.6604 175.3119 171.8046 187.9626 175.522 180.6578 179.3628 190.6249 181.3131 175.8201 182.0095 178.5111 170.3341 186.0537 177.2078 172.6558 176.9794 170.2413 185.1482 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 28 28 45 45 43 43 43 45 45 45 28 28 28 43 43 43 8 8 8 15 15 15 21 21 21 5 5 8 8 21 21 5 5 9 9 42 42 2 2 43 43 13 13 18 18 44 44 5 8 15 5 7 9 3 13 44 3 3 3 13 13 13 18 18 18 3 15 14 14 14 7 19 7 18 17 17 17 22 33 21 33 21 21 21 22 22 22 20 20 20 19 19 24 24 25 25 19 19 25 25 36 36 27 27 28 28 39 39 27 27 28 28 37 37 11 11 31 31 24 24 24 39 39 39 22 40 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 12 12 12 12 12 12 4 4 4 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 14 14 16 16 16 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 38 38 38 38 38 38 41 41 41 10 10 10 10 26 26 26 26 26 26 32 32 32 32 32 32 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 17 17 17 17 17 17 29 29 29 29 14 14 14 14 14 14 21 21 21 42 42 42 18 18 18 41 41 41 41 41 41 41 41 41 16 16 32 32 32 18 18 19 19 23 23 23 21 21 22 22 32 32 32 32 32 32 41 41 41 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 41 41 41 41 41 41 42 42 42 2 11 2 11 27 37 39 27 37 39 16 33 34 16 33 34 7 9 42 7 9 42 7 9 42 3 16 3 16 3 16 18 19 18 19 18 19 30 31 30 31 15 16 15 16 15 16 20 20 20 41 41 41 17 17 17 22 40 42 22 40 42 22 40 42 32 32 33 34 45 12 12 23 23 24 25 36 4 4 41 41 16 34 45 16 34 45 40 42 44 30 37 30 37 30 37 39 40 39 40 39 40 30 36 30 36 30 36 24 40 24 40 24 40 36 37 36 37 22 42 44 22 42 44 6 6 6 118.9322 9.9383 -5.2284 -114.2222 109.0788 -8.2122 -108.9336 -134.7319 107.977 7.2556 -91.5395 9.2451 142.3352 24.1567 124.9414 -101.9685 115.9067 -13.8798 -150.7071 -23.6031 -153.3896 69.7831 -114.3821 115.8314 -20.9959 -17.3941 -111.4895 -147.5874 118.3171 83.725 -10.3704 36.8754 140.0145 173.7974 -83.0636 -53.4616 49.6774 -114.533 135.0598 -7.5368 -117.944 -168.2379 -63.9255 52.9407 157.253 -47.8921 56.4202 45.4302 163.7828 -67.7838 -52.1044 61.1897 176.1449 -118.5265 113.0418 -6.5007 -15.3692 -163.475 84.629 103.9639 -44.1418 -156.0379 -131.4976 80.3966 -31.4994 -27.3887 69.4754 -56.3004 -166.0754 64.5895 47.8518 -61.7811 -110.2579 -11.5705 75.0143 -157.8077 -24.8083 -24.5191 76.1403 31.6778 -71.7745 -15.0477 102.8316 -117.716 88.5964 -153.5243 -14.0719 149.1841 -66.1299 37.9205 -12.1236 101.88 -123.6843 -9.6807 128.7286 -117.2678 -103.2518 1.343 117.831 -137.5742 2.325 106.9197 -112.2316 130.1029 4.7166 -112.9489 128.0287 10.3632 -119.7049 140.6843 102.8406 3.2298 -6.8232 -106.4341 114.9776 0.8068 -135.0131 110.8161 -162.1505 47.7875 -56.5142 -60.4354 149.5026 45.2008 82.7089 -118.7848 -17.2681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 510 A 780 525 1463.8624563083 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.25D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00141 0.00233 0.00301 0.00354 0.00369 0.00440 0.00468 0.00564 0.00597 0.00648 0.00698 0.00774 0.00847 0.00930 0.01003 0.01136 0.01227 0.01335 0.01404 0.01606 0.01740 0.01821 0.01846 0.02021 0.02090 0.02299 0.02443 0.02603 0.02691 0.02850 0.02874 0.03132 0.03312 0.03349 0.03472 0.03602 0.03733 0.03886 0.03948 0.04017 0.04170 0.04214 0.04383 0.04463 0.04574 0.04744 0.04863 0.04983 0.05075 0.05149 0.05238 0.05361 0.05388 0.05481 0.05525 0.05649 0.05775 0.05828 0.05884 0.05932 0.05997 0.06103 0.06227 0.06316 0.06364 0.06439 0.06590 0.06622 0.06901 0.06970 0.07066 0.07101 0.07240 0.07317 0.07496 0.07503 0.07625 0.07832 0.08003 0.08059 0.08335 0.08431 0.08575 0.08775 0.09096 0.09367 0.09669 0.10182 0.10323 0.10539 0.10784 0.11228 0.11783 0.12481 0.12968 0.14728 0.14819 0.18157 0.39670 0.41273 0.42173 0.42752 0.44209 0.46151 0.46679 0.47145 0.47619 0.47849 0.48687 0.48890 0.49147 0.49617 0.50299 0.50536 0.50744 0.50995 0.51689 0.51704 0.52187 0.52834 0.54928 0.55016 0.55055 0.55135 0.55156 0.55449 0.55983 0.57018 -9.82295962e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3.28054 1.85651 1.84685 1.83510 1.85700 3.39503 1.85824 1.82348 3.47396 3.56038 3.40820 1.86651 1.82337 3.58932 3.33477 1.85821 3.44744 3.37646 1.82502 3.38508 3.36186 1.85126 1.85056 3.48419 1.85416 1.84725 3.50192 1.84758 1.85360 3.29253 3.47092 1.86833 1.82315 3.53483 3.31377 1.82371 1.87031 3.41700 3.49449 1.86589 1.82347 3.29595 1.86949 1.82336 3.50133 1.84692 1.85306 1.84955 1.85020 3.48152 1.84573 1.86009 1.90457 1.99954 1.81827 1.84995 2.06671 1.76459 2.09859 2.14697 1.50944 1.95212 2.09640 1.59057 1.85753 1.65829 2.26051 1.83115 1.69625 1.83590 1.84540 2.06263 1.88410 1.98735 2.06493 1.62213 1.58867 1.67214 1.82969 2.89604 1.62004 1.94443 1.79029 2.89930 2.84095 1.78583 1.78275 1.74290 2.83979 2.88072 1.91860 2.24688 1.62741 1.85559 1.62042 2.09422 1.84867 1.98836 2.04187 1.90584 2.16175 1.48955 1.92134 1.91769 1.83443 1.61197 2.08787 1.52956 1.85647 2.19416 2.10104 2.01648 1.89871 1.82428 1.80235 1.75939 1.81020 2.52358 1.70618 1.67404 2.01752 1.54560 1.78684 2.70860 3.18619 3.02293 2.90617 3.15221 3.05145 2.96823 3.16175 3.12638 2.96745 3.06701 3.11663 3.07727 2.91824 3.06981 3.08160 3.00438 3.25739 3.05081 3.16760 3.15991 3.33592 3.17228 3.08199 3.17164 3.09711 2.96369 3.19573 3.07748 3.01353 3.07082 2.98981 3.21502 1.82500 -0.04557 -0.29456 -2.16514 2.09084 -0.03838 -1.72878 -2.16241 1.99155 0.30115 -1.76033 -0.20158 2.39946 0.29424 1.85299 -1.82915 1.98815 -0.24903 -2.64293 -0.49171 -2.72890 1.16039 -2.04633 1.99967 -0.39423 -0.24211 -1.90135 -2.59881 2.02513 1.48853 -0.17072 0.67994 2.47341 3.03866 -1.45106 -0.90620 0.88727 -1.66016 2.61534 0.12011 -1.88758 -3.11683 -1.28781 0.86074 2.68975 -0.89736 0.93166 0.74764 2.79910 -1.31672 -0.88667 1.06894 3.09575 -2.17056 1.93114 -0.21252 -0.18971 -2.72693 1.53665 1.94493 -0.59229 -2.61190 -2.28112 1.46484 -0.55477 -0.35290 1.26343 -1.04187 -2.96799 1.15142 0.90616 -1.06031 -1.82246 -0.10956 1.04274 -2.93008 -0.60151 -0.32295 1.47612 0.40123 -1.42899 -0.25299 1.84999 -1.73284 1.56264 -2.61756 0.08279 2.40740 -1.07015 0.73439 -0.20477 1.82407 -2.12317 -0.09433 2.26330 -1.99104 -1.58512 0.26479 2.15343 -2.27984 0.03210 1.88201 -2.01726 2.12184 0.05473 -2.08936 2.21859 0.07451 -2.02703 2.44569 1.86290 0.05243 -0.03898 -1.84945 1.93327 -0.11434 -2.29719 1.93838 -2.72655 0.61991 -1.13608 -0.90643 2.44003 0.68404 1.43862 -1.91639 -0.26899 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 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-0.00118 -0.00087 -0.00076 0.00042 0.00040 -0.00090 -0.00033 -0.00066 -0.00014 -0.00009 0.00010 0.00004 0.00022 0.00006 0.00053 0.00030 0.00014 0.00061 -0.00056 -0.00006 -0.00011 0.00026 0.00016 0.00009 -0.00000 0.00003 -0.00006 0.00047 0.00048 0.00001 0.00002 -0.00005 -0.00004 -0.00033 -0.00013 -0.00025 -0.00006 -0.00033 -0.00013 0.00019 0.00032 0.00019 0.00033 0.00012 0.00025 0.00034 0.00037 0.00040 0.00043 -0.00017 -0.00049 -0.00055 0.00001 -0.00031 -0.00037 -0.00009 0.00020 0.00024 3.28052 1.85650 1.84683 1.83509 1.85700 3.39454 1.85824 1.82347 3.47371 3.56047 3.40813 1.86650 1.82335 3.58929 3.33456 1.85820 3.44734 3.37614 1.82499 3.38501 3.36195 1.85127 1.85057 3.48402 1.85413 1.84725 3.50154 1.84755 1.85358 3.29265 3.47105 1.86829 1.82313 3.53523 3.31365 1.82370 1.87030 3.41733 3.49432 1.86586 1.82345 3.29603 1.86945 1.82335 3.50125 1.84688 1.85302 1.84954 1.85018 3.48124 1.84574 1.86011 1.90463 1.99935 1.81827 1.84990 2.06675 1.76459 2.09898 2.14642 1.50948 1.95194 2.09616 1.59073 1.85758 1.65837 2.26066 1.83111 1.69610 1.83610 1.84544 2.06260 1.88434 1.98695 2.06497 1.62228 1.58874 1.67197 1.82969 2.89624 1.62003 1.94432 1.79034 2.89928 2.84106 1.78591 1.78278 1.74291 2.83998 2.88039 1.91878 2.24703 1.62693 1.85567 1.62034 2.09429 1.84869 1.98833 2.04191 1.90595 2.16170 1.48946 1.92143 1.91783 1.83439 1.61196 2.08777 1.52939 1.85638 2.19434 2.10113 2.01627 1.89873 1.82429 1.80250 1.75922 1.81022 2.52351 1.70633 1.67369 2.01755 1.54564 1.78682 2.70851 3.18636 3.02265 2.90638 3.15192 3.05167 2.96819 3.16157 3.12636 2.96726 3.06689 3.11669 3.07727 2.91852 3.06997 3.08192 3.00466 3.25777 3.05089 3.16731 3.16011 3.33605 3.17224 3.08162 3.17202 3.09706 2.96367 3.19568 3.07753 3.01376 3.07067 2.98952 3.21518 1.82515 -0.04539 -0.29427 -2.16481 2.09076 -0.03846 -1.72861 -2.16265 1.99132 0.30117 -1.76063 -0.20197 2.39931 0.29408 1.85274 -1.82916 1.98882 -0.24803 -2.64213 -0.49164 -2.72850 1.16059 -2.04628 2.00005 -0.39405 -0.24217 -1.90128 -2.59947 2.02460 1.48845 -0.17066 0.68016 2.47371 3.03850 -1.45114 -0.90618 0.88737 -1.66008 2.61535 0.11999 -1.88777 -3.11709 -1.28809 0.86082 2.68982 -0.89744 0.93157 0.74776 2.79885 -1.31666 -0.88667 1.06878 3.09583 -2.17009 1.93196 -0.21169 -0.18982 -2.72691 1.53667 1.94520 -0.59189 -2.61150 -2.28130 1.46479 -0.55482 -0.35181 1.26454 -1.04323 -2.96921 1.15024 0.90528 -1.06107 -1.82205 -0.10916 1.04185 -2.93041 -0.60217 -0.32309 1.47603 0.40132 -1.42895 -0.25277 1.85005 -1.73232 1.56294 -2.61743 0.08339 2.40684 -1.07021 0.73428 -0.20452 1.82423 -2.12308 -0.09433 2.26334 -1.99110 -1.58465 0.26527 2.15344 -2.27982 0.03205 1.88197 -2.01760 2.12170 0.05447 -2.08941 2.21827 0.07438 -2.02683 2.44601 1.86310 0.05276 -0.03886 -1.84920 1.93362 -0.11397 -2.29679 1.93881 -2.72672 0.61942 -1.13663 -0.90642 2.43972 0.68367 1.43853 -1.91620 -0.26875 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001266 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.898394e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 3 3 4 4 4 4 5 6 6 6 7 10 10 11 12 12 12 14 14 16 17 17 19 20 20 20 22 23 23 23 24 26 26 26 26 29 29 30 32 32 32 35 35 38 38 40 41 41 28 43 45 10 12 14 5 8 15 21 6 7 9 42 17 11 43 29 13 18 44 15 16 32 18 19 23 21 22 33 41 24 25 36 38 27 28 37 39 30 31 35 33 34 45 36 37 39 40 41 42 44 1.736 0.9824 0.9773 0.9711 0.9827 1.7966 0.9833 0.9649 1.8383 1.8841 1.8035 0.9877 0.9649 1.8994 1.7647 0.9833 1.8243 1.7867 0.9658 1.7913 1.779 0.9796 0.9793 1.8438 0.9812 0.9775 1.8531 0.9777 0.9809 1.7423 1.8367 0.9887 0.9648 1.8706 1.7536 0.9651 0.9897 1.8082 1.8492 0.9874 0.9649 1.7441 0.9893 0.9649 1.8528 0.9774 0.9806 0.9787 0.9791 1.8423 0.9767 0.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 28 28 43 5 5 5 8 8 15 5 5 5 7 7 9 2 2 11 3 3 3 13 13 18 3 3 15 14 7 7 18 12 17 21 21 22 4 20 19 19 19 24 24 25 27 27 27 28 28 37 11 11 30 16 16 16 33 33 34 30 30 36 24 24 39 22 22 22 40 40 42 6 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 16 17 17 17 18 19 20 20 20 21 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 41 41 41 41 41 41 42 43 45 45 8 15 21 15 21 21 7 9 42 9 42 42 11 43 43 13 18 44 18 44 44 15 16 16 32 18 19 19 17 23 22 33 33 20 41 24 25 36 25 36 36 28 37 39 37 39 39 30 31 31 33 34 45 34 45 45 36 37 37 39 40 40 40 42 44 42 44 44 41 109.1235 114.5655 104.1793 105.9944 118.4136 101.1033 120.2403 123.0123 86.4843 111.8482 120.1151 91.1331 106.4284 95.0132 129.5174 104.9174 97.1878 105.1896 105.7338 118.1799 107.9511 113.8668 118.312 92.9413 91.024 95.8068 104.8338 165.9306 92.8213 111.4079 102.5758 166.1174 162.7744 102.3203 102.1439 99.8606 162.7077 165.053 109.9274 128.7369 93.2438 106.3177 92.8431 119.9901 105.9211 113.9249 116.9908 109.1964 123.8592 85.3452 110.0844 109.8758 105.1052 92.3594 119.6259 87.6371 106.3679 125.7163 120.3809 115.5356 108.788 104.5236 103.2671 100.8059 103.7167 144.5904 97.7572 95.9155 115.5953 88.5565 102.3785 155.1912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 12 4 6 10 4 23 1 29 20 23 26 26 38 1 12 1 12 4 6 10 4 23 1 29 20 23 26 26 38 1 12 3 5 7 11 15 24 28 30 33 36 37 39 40 43 44 45 3 5 7 11 15 24 28 30 33 36 37 39 40 43 44 14 6 17 29 14 38 26 35 32 35 35 38 41 10 41 32 14 6 17 29 14 38 26 35 32 35 35 38 41 10 41 1 1 1 3 17 2 5 1 3 3 2 3 1 3 4 2 1 1 1 3 17 2 5 1 3 3 2 3 1 3 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.5555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.2014 166.5112 180.6084 174.8354 170.067 181.1551 179.1285 170.0222 175.7265 178.5696 176.3147 167.2028 175.887 176.5628 172.1384 186.6347 174.7985 181.4898 181.0498 191.134 181.7582 176.5849 181.7214 177.4515 169.807 183.1018 176.3265 172.6627 175.9448 171.3033 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 28 28 45 45 43 43 43 45 45 45 28 28 28 43 43 43 8 8 8 15 15 15 21 21 21 5 5 8 8 21 21 5 5 9 9 42 42 2 2 43 43 13 13 18 18 44 44 5 8 15 5 7 9 3 13 44 3 3 3 13 13 13 18 18 18 3 15 14 14 14 7 19 7 18 17 17 17 22 33 21 33 21 21 21 22 22 22 20 20 20 19 19 24 24 25 25 19 19 25 25 36 36 27 27 28 28 39 39 27 27 28 28 37 37 11 11 31 31 24 24 24 39 39 39 22 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 12 12 12 12 12 12 4 4 4 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 14 14 16 16 16 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 38 38 38 38 38 38 41 41 10 10 10 10 26 26 26 26 26 26 32 32 32 32 32 32 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 17 17 17 17 17 17 29 29 29 29 14 14 14 14 14 14 21 21 21 42 42 42 18 18 18 41 41 41 41 41 41 41 41 41 16 16 32 32 32 18 18 19 19 23 23 23 21 21 22 22 32 32 32 32 32 32 41 41 41 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 41 41 41 41 41 41 42 42 2 11 2 11 27 37 39 27 37 39 16 33 34 16 33 34 7 9 42 7 9 42 7 9 42 3 16 3 16 3 16 18 19 18 19 18 19 30 31 30 31 15 16 15 16 15 16 20 20 20 41 41 41 17 17 17 22 40 42 22 40 42 22 40 42 32 32 33 34 45 12 12 23 23 24 25 36 4 4 41 41 16 34 45 16 34 45 40 42 44 30 37 30 37 30 37 39 40 39 40 39 40 30 36 30 36 30 36 24 40 24 40 24 40 36 37 36 37 22 42 44 22 42 44 6 6 104.5651 -2.611 -16.8772 -124.0533 119.7965 -2.1992 -99.0517 -123.8971 114.1072 17.2548 -100.8596 -11.5499 137.4786 16.859 106.1687 -104.8028 113.9127 -14.2685 -151.4286 -28.1731 -156.3544 66.4856 -117.2462 114.5725 -22.5876 -13.8716 -108.9394 -148.9008 116.0314 85.2863 -9.7815 38.9579 141.7162 174.1023 -83.1395 -51.9216 50.8366 -95.12 149.8479 6.8815 -108.1505 -178.5809 -73.7859 49.3165 154.1116 -51.4151 53.38 42.8365 160.3766 -75.4426 -50.8027 61.2456 177.3736 -124.3639 110.646 -12.1764 -10.8694 -156.2415 88.0433 111.4362 -33.9359 -149.651 -130.6987 83.9292 -31.786 -20.2198 72.3889 -59.6949 -170.0532 65.9715 51.9189 -60.7512 -104.4195 -6.2775 59.7449 -167.8811 -34.4639 -18.5039 84.5754 22.9885 -81.8751 -14.4953 105.9967 -99.2846 89.5327 -149.9753 4.7434 137.9339 -61.315 42.0775 -11.7326 104.5115 -121.6488 -5.4047 129.6777 -114.0782 -90.8209 15.1713 123.3824 -130.6254 1.8392 107.8314 -115.5807 121.5722 3.1357 -119.7114 127.1161 4.269 -116.1401 140.1275 106.7365 3.0041 -2.2332 -105.9656 110.7684 -6.5512 -131.6193 111.0611 -156.2199 35.5181 -65.0928 -51.9346 139.8034 39.1925 82.4269 -109.8012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0503685724 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1133,2.8438,1.3267;-.5602,2.6889,-1.6434;-.6409,.6294,-.8238;-3.3149,-1.0551,-1.3425;-2.6991,-1.8203,-1.2954;-1.5024,-3.1295,-.9691;-.6159,-2.9208,-1.3514;-4.0281,-1.3237,-1.9343;-1.7003,-4.0399,-1.2202;.2233,3.2284,-1.4482;.9845,2.6938,-1.7668;.1002,.0764,-.4911;.8044,.6949,-.2584;-2.1313,1.4868,-1.3445;-2.6021,.6355,-1.4593;-2.3856,1.7954,-.4506;.9036,-2.1775,-1.8543;.6477,-1.2994,-1.4992;1.64,-2.4383,-1.2668;-3.4292,-.5473,1.4418;-3.5813,-.6907,.4867;-2.5578,-.9756,1.5816;2.9584,-2.4164,.0353;2.5539,-2.2486,.9217;3.6752,-3.0459,.1794;2.0676,1.1043,2.087;2.5922,1.5734,2.7473;1.3339,1.7194,1.8361;2.3902,1.7408,-2.3221;2.7688,1.2252,-1.5699;3.0983,2.3334,-2.6023;-2.5924,2.0411,1.365;-2.9498,1.1271,1.4893;-3.2709,2.645,1.6904;3.4535,.3649,-.216;3.3441,-.6061,-.235;2.9945,.6481,.603;1.7366,-1.6875,2.3682;1.8491,-.7161,2.3273;.8007,-1.8237,2.1148;-.8816,-1.6972,1.3745;-1.1194,-2.4043,.744;.2078,3.0065,.3625;-.5398,-.9908,.7802;-.8037,2.5207,1.4262; 0.3107273 0.2660163 0.2167565 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.17D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 522 522 522 523 MxSgAt= 45 MxSgA2= 45. 1 -1.55926160e+00 -1.07722563e+00 -1.88321085e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.001961587 -0.000364753 -0.001555907 -0.001160110 0.000519125 0.003949455 0.000065667 0.000993730 -0.000262627 0.002444179 0.002675301 -0.001426728 -0.000101025 -0.002323154 -0.001290501 0.002686331 0.001984569 0.000343637 -0.000986891 -0.000235775 -0.001324037 -0.001507746 0.000080910 0.002974371 -0.001042081 -0.002920840 0.001629927 0.002143580 0.001062585 -0.001276856 -0.001242702 -0.001202356 -0.000851720 -0.000617271 -0.003218016 0.001020765 0.000926922 0.002682841 -0.004098519 -0.002413698 0.001491433 0.000061122 -0.000117897 -0.001680567 0.001862863 0.002578319 0.000994710 -0.000337330 -0.003102919 -0.000907123 0.001282950 0.002106381 0.002963353 0.000207973 0.001209490 -0.001395642 -0.003234632 0.002810589 0.000535886 0.001835031 -0.003464283 0.000188635 0.001630648 -0.000485648 -0.002110278 -0.002729527 -0.002105095 0.001983936 0.001031331 0.001142849 -0.000632745 0.000029838 -0.000877644 -0.002293491 -0.001614704 -0.001902316 -0.002871313 0.000463431 0.002250706 0.000446376 -0.001943051 0.000214176 0.000726727 0.000425017 -0.000644123 0.000239989 0.002606487 0.001022691 -0.001971735 -0.000575952 -0.001740941 0.001952243 -0.002962632 -0.001451049 0.000123910 -0.003030709 0.000388737 -0.000708147 0.000886284 0.001788634 0.002354387 0.001031436 -0.001264755 0.001106454 -0.001847437 -0.000984568 -0.003046404 0.001289955 0.002842577 0.000193914 0.001023713 0.000892248 -0.002421868 -0.001760165 0.000703654 0.003379209 -0.001583721 -0.000280584 0.000611965 0.003503680 0.002482825 -0.000565324 0.000110781 -0.001846917 -0.001139834 0.001580821 -0.002102657 0.001435583 -0.000296880 -0.001521289 0.001273137 -0.000914463 0.000302065 0.000008455 0.004136581 0.004136581 0.001786031 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22676220826 -1147.22678778738 -0.000025579118 -1147.22678783724 -0.000000049857 -1147.22678807407 -0.000000236835 -1147.22678808087 -0.000000006799 -1147.22678808129 -0.000000000418 -1147.22678808143 -0.000000000140 -1147.22678808 7 1.143309879480e+03 -5.660776757509e+03 1.895465696719e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT44684S Thu Jul 18 12:27:06 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.805103 0.306318 0.454845 -0.752687 0.398260 -0.774816 0.407023 0.358833 0.357164 -0.744701 0.437259 -0.715399 0.298454 -0.765975 0.402760 0.377277 -0.695920 0.335858 0.360464 -0.704045 0.348368 0.356430 -0.774260 0.416945 0.341199 -0.792396 0.330221 0.444603 -0.777743 0.434675 0.322137 -0.801004 0.435232 0.338588 -0.764606 0.379723 0.397589 -0.753287 0.380124 0.384801 -0.735505 0.358296 0.414174 0.382400 0.397426 -0.00000 -19.13036 -19.12913 -19.12897 -19.12750 -19.12713 -19.12638 -19.12015 -19.12007 -19.11977 -19.11552 -19.11492 -19.11453 -19.11339 -19.11335 -19.11261 -1.03178 -1.02322 -1.02151 -1.01940 -1.01578 -1.01465 -1.01227 -1.01104 -1.00537 -1.00260 -0.99777 -0.99650 -0.99323 -0.99142 -0.99013 -0.54612 -0.54264 -0.54043 -0.53795 -0.53638 -0.53496 -0.53254 -0.52911 -0.52739 -0.52394 -0.52344 -0.52098 -0.51919 -0.51692 -0.51647 -0.44544 -0.44149 -0.43953 -0.42498 -0.42097 -0.41424 -0.40251 -0.40076 -0.39725 -0.39415 -0.39121 -0.37994 -0.37609 -0.36971 -0.36337 -0.33221 -0.33100 -0.32811 -0.32753 -0.32626 -0.32560 -0.32286 -0.32139 -0.32065 -0.31823 -0.31750 -0.31620 -0.31433 -0.31377 -0.31234 -0.00110 0.02693 0.03265 0.04270 0.05754 0.06511 0.07002 0.07512 0.08358 0.09649 0.10068 0.10696 0.10877 0.11220 0.11785 0.12356 0.12573 0.13398 0.13631 0.13959 0.15074 0.15547 0.15745 0.16368 0.16630 0.16956 0.17510 0.17656 0.18086 0.18301 0.18677 0.18800 0.19601 0.19796 0.20648 0.20875 0.21129 0.21395 0.21555 0.21985 0.22534 0.22946 0.23060 0.23629 0.23993 0.24286 0.24516 0.25378 0.25604 0.25843 0.26032 0.26318 0.26472 0.26870 0.27013 0.27504 0.27983 0.28195 0.28686 0.28847 0.28989 0.29186 0.29209 0.29668 0.30378 0.30789 0.31246 0.32194 0.32735 0.33500 0.34241 0.35392 0.36281 0.37344 0.37882 0.39125 0.41623 0.41841 0.42122 0.43961 0.44142 0.45710 0.45995 0.47442 0.48881 0.49753 0.50951 0.51499 0.51910 0.52954 0.53242 0.54066 0.54284 0.54515 0.55160 0.55340 0.56075 0.56210 0.57270 0.57718 0.58771 0.59329 0.60207 0.60600 0.62193 0.63100 0.63474 0.63877 0.64671 0.64847 0.65824 0.66424 0.66912 0.67699 0.68554 0.69253 0.69797 0.70644 0.72014 0.75343 0.92485 0.93621 0.95392 0.96246 0.97220 0.97960 0.98395 0.99049 0.99413 1.00334 1.01285 1.01773 1.02523 1.03191 1.03388 1.03765 1.04669 1.05284 1.05531 1.05785 1.06118 1.06623 1.06913 1.07505 1.08277 1.08723 1.09048 1.09106 1.10092 1.10548 1.10807 1.11505 1.11854 1.12307 1.12496 1.13005 1.13754 1.15143 1.15793 1.16243 1.16740 1.18873 1.20772 1.22863 1.24621 1.25458 1.25744 1.26969 1.27489 1.27926 1.28378 1.29049 1.29602 1.30320 1.31203 1.31893 1.32479 1.33160 1.34334 1.34668 1.35125 1.35812 1.36759 1.37306 1.37449 1.38127 1.39850 1.40679 1.40751 1.42274 1.42548 1.44158 1.44514 1.45305 1.46980 1.47198 1.48205 1.48662 1.49525 1.50063 1.50266 1.51924 1.52890 1.54004 1.54972 1.56034 1.56860 1.57832 1.59378 1.59848 1.60508 1.60764 1.61502 1.62039 1.62860 1.64909 1.66301 1.67318 1.68077 1.69427 1.70491 1.70703 1.72079 1.72450 1.73305 1.73613 1.74995 1.76230 1.77173 1.78503 1.78934 1.79249 1.80612 1.82465 1.83209 1.83965 1.84592 1.85244 1.88566 1.91191 2.04460 2.04682 2.04922 2.05490 2.05824 2.06265 2.17701 2.19662 2.20198 2.21179 2.21616 2.24832 2.25520 2.27386 2.29268 2.31277 2.32478 2.32792 2.34360 2.34988 2.35730 2.36734 2.38616 2.39089 2.40609 2.41976 2.43653 2.45747 2.46571 2.50268 2.52818 2.55020 2.55412 2.56852 2.57941 2.61369 2.66010 2.66546 2.67539 2.68797 2.69701 2.70240 2.70821 2.72129 2.72690 2.72991 2.73905 2.76539 2.77491 2.78124 2.78909 2.80424 2.81758 2.82517 2.82800 2.83892 2.85631 2.88715 2.91305 2.94738 3.07623 3.08131 3.08764 3.08866 3.09446 3.09908 3.10283 3.10590 3.11023 3.11137 3.11577 3.12280 3.12643 3.12884 3.13219 3.13341 3.13631 3.14535 3.14850 3.15182 3.16087 3.16308 3.17043 3.17173 3.17784 3.18327 3.19066 3.19238 3.19720 3.22724 3.30295 3.30984 3.31389 3.31483 3.31647 3.32428 3.33548 3.34477 3.36078 3.36527 3.36918 3.37320 3.37992 3.38774 3.41547 3.68197 3.69075 3.70282 3.71523 3.71859 3.72451 3.72927 3.73582 3.74003 3.75126 3.75199 3.76267 3.78513 3.79436 3.82537 3.90935 3.91711 3.91906 3.92778 3.93493 3.93507 3.93790 3.94417 3.94999 3.95396 3.96215 3.96706 3.99365 3.99817 4.05328 5.00309 5.00946 5.01686 5.02155 5.02563 5.03862 5.04033 5.04270 5.04854 5.05493 5.06238 5.06925 5.08412 5.17226 5.21223 5.37761 5.39980 5.40510 5.42795 5.43154 5.44430 5.44612 5.45669 5.46454 5.48144 5.49051 5.49776 5.53470 5.54076 5.56357 5.65622 5.66988 5.67291 5.67804 5.67866 5.68895 5.69804 5.70211 5.70962 5.72249 5.73443 5.74219 5.77544 5.79335 5.80635 49.88564 49.89733 49.90166 49.90776 49.90975 49.91820 49.92403 49.92658 49.93589 49.94086 49.95145 49.95835 49.96399 49.96850 49.99402 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.797940 0.348768 0.401752 -0.749355 0.396560 -0.762921 0.400180 0.358634 0.357976 -0.778944 0.423804 -0.636145 0.288305 -0.781482 0.411449 0.387425 -0.741131 0.355613 0.376202 -0.725211 0.362201 0.364158 -0.771044 0.397948 0.353414 -0.798613 0.338482 0.441966 -0.769081 0.422108 0.324586 -0.810131 0.433275 0.347647 -0.780818 0.393257 0.402729 -0.755767 0.393697 0.374979 -0.741125 0.356932 0.410310 0.380275 0.395075 -0.00000 -1.09722238e+00 -1.79368618e+00 -7.00665928e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7889 -4.5591 -0.1781 5.3474 -83.3782 -98.3571 -119.9117 4.5123 14.5716 17.0677 17.1708 2.1919 -19.3627 4.5123 14.5716 17.0677 -27.5975 -157.9007 5.6898 -11.9388 -2.7526 -37.5555 -6.9793 27.6630 -8.6342 -47.6158 -2802.7571 -2352.3673 -1592.9455 -108.8794 213.4940 27.9857 166.5649 80.1376 110.1477 -555.4305 -656.1859 -704.3927 152.9985 -11.4478 137.5768 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.2267881 2.181E-9 1.059E-5 -11.6139619,-4.5271855,16.1411474,12.6261945,-10.3871798,0.896697 C01 [X(H30O15)] -0.2597162 -1.470637 1.4818538 0.000005518 0.000003334 0.000008397 0.000002476 -0.000008470 -0.000013420 -0.000006590 0.000020906 0.000004087 -0.000018879 0.000019841 -0.000020566 -0.000003745 0.000015483 0.000014759 0.000003034 -0.000019660 -0.000009557 -0.000001554 0.000016996 0.000002577 0.000010592 -0.000006249 0.000005216 -0.000001844 0.000016704 0.000008132 0.000002353 0.000002298 -0.000009430 0.000007936 -0.000002891 0.000011404 0.000014604 0.000008234 0.000007314 -0.000010891 -0.000011054 0.000000332 0.000016421 -0.000007279 -0.000021383 0.000002830 0.000006613 0.000003759 -0.000010219 -0.000019160 0.000003217 0.000012191 -0.000000139 0.000010109 -0.000003391 0.000000412 -0.000009623 -0.000014855 -0.000000250 -0.000000712 -0.000033555 0.000010212 -0.000023346 0.000017808 -0.000001876 0.000024264 0.000021665 0.000003919 0.000009335 0.000018350 -0.000018862 0.000009483 -0.000007536 0.000003476 0.000007960 -0.000010584 0.000005272 0.000008644 0.000011523 0.000008832 0.000002808 -0.000003812 -0.000007361 0.000002322 -0.000003417 -0.000015426 -0.000009231 0.000012803 0.000000368 -0.000002169 -0.000008070 0.000010879 0.000004907 0.000002126 -0.000011339 -0.000003118 -0.000001282 0.000010120 -0.000001607 0.000004990 0.000005780 -0.000002001 0.000008610 -0.000008090 -0.000002118 0.000014654 -0.000023528 -0.000007655 -0.000008296 0.000013330 -0.000001959 -0.000011226 0.000002750 0.000008513 -0.000003154 0.000010673 0.000004822 -0.000003146 -0.000018883 0.000003867 -0.000007614 -0.000000997 -0.000008017 -0.000007879 -0.000009586 0.000007039 -0.000003691 -0.000003109 -0.000002946 -0.000004170 -0.000009919 -0.000007660 0.000002648 0.000009128 -0.000001084 -0.000003731 -0.000001433 -0.000015666 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8288,2.3869,-.9135;-.9772,3.0501,.0795;-.5809,.9184,.5473;-1.0165,-.0271,3.576;-1.2156,-.8914,3.1514;-1.3399,-2.455,2.2611;-1.8017,-2.3489,1.3945;-1.5359,-.0043,4.3889;-1.7343,-3.2252,2.6881;-.7986,3.361,-.823;-1.3279,2.77,-1.4038;-.4801,.1661,-.0768;-.2376,.5598,-.9246;-.6908,2.1552,1.8458;-.9005,1.4655,2.5092;.2745,2.2977,1.9288;-2.3693,-1.8342,-.1952;-1.8122,-1.0266,-.1862;-1.9628,-2.3652,-.9082;1.7981,-.1525,3.2833;.8675,-.0415,3.5617;1.7174,-.7686,2.5243;-.8956,-2.9069,-2.323;.057,-2.8663,-2.0614;-.989,-3.6843,-2.8866;1.9254,.1616,-2.4825;2.5793,.3523,-3.1661;1.915,.953,-1.8883;-2.2664,1.7036,-2.4876;-1.6974,.9651,-2.8127;-2.5263,2.1885,-3.2804;2.1127,2.1613,1.8856;2.105,1.3347,2.4291;2.6499,2.8001,2.3697;-.6602,-.3005,-3.4165;-.8553,-1.1991,-3.0851;.2582,-.1237,-3.1218;1.6922,-2.4948,-1.5485;1.8289,-1.5829,-1.8767;1.5604,-2.3775,-.5854;1.1214,-1.7483,1.0895;.4059,-2.2306,1.5473;.9131,2.7416,-.9432;.635,-1.0097,.6573;1.9986,2.2421,.038; Gaussian 16 GINC-GRINYON LAMSABHI Optimization 15-agua/ CONF91 water EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8288,2.3869,-.9135;-.9772,3.0501,.0795;-.5809,.9184,.5473;-1.0165,-.0271,3.576;-1.2156,-.8914,3.1514;-1.3399,-2.455,2.2611;-1.8017,-2.3489,1.3945;-1.5359,-.0043,4.3889;-1.7343,-3.2252,2.6881;-.7986,3.361,-.823;-1.3279,2.77,-1.4038;-.4801,.1661,-.0768;-.2376,.5598,-.9246;-.6908,2.1552,1.8458;-.9005,1.4655,2.5092;.2745,2.2976,1.9288;-2.3693,-1.8342,-.1952;-1.8122,-1.0266,-.1862;-1.9628,-2.3652,-.9082;1.7981,-.1525,3.2833;.8675,-.0415,3.5617;1.7174,-.7686,2.5243;-.8956,-2.9069,-2.323;.057,-2.8663,-2.0614;-.989,-3.6843,-2.8866;1.9254,.1616,-2.4825;2.5793,.3523,-3.1661;1.915,.953,-1.8883;-2.2664,1.7036,-2.4876;-1.6974,.9651,-2.8127;-2.5263,2.1885,-3.2804;2.1127,2.1613,1.8856;2.105,1.3347,2.4291;2.6499,2.8001,2.3697;-.6602,-.3005,-3.4165;-.8553,-1.1991,-3.0851;.2582,-.1237,-3.1218;1.6922,-2.4948,-1.5485;1.8289,-1.5829,-1.8767;1.5604,-2.3775,-.5854;1.1214,-1.7483,1.0896;.4059,-2.2306,1.5473;.9131,2.7416,-.9432;.635,-1.0097,.6573;1.9986,2.2421,.038; Optimization 15-agua/ CONF91 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF91/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 3 3 4 4 4 4 5 6 6 6 7 10 10 11 12 12 12 14 14 16 17 17 19 20 20 20 22 23 23 23 24 26 26 26 26 29 29 30 32 32 32 35 35 38 38 40 41 41 28 43 45 10 12 14 5 8 15 21 6 7 9 42 17 11 43 29 13 18 44 15 16 32 18 19 23 21 22 33 41 24 25 36 38 27 28 37 39 30 31 35 33 34 45 36 37 39 40 41 42 44 1.736 0.9824 0.9773 0.9711 0.9827 1.7966 0.9833 0.9649 1.8383 1.8841 1.8035 0.9877 0.9649 1.8994 1.7647 0.9833 1.8243 1.7867 0.9658 1.7913 1.779 0.9796 0.9793 1.8438 0.9812 0.9775 1.8531 0.9777 0.9809 1.7423 1.8367 0.9887 0.9648 1.8706 1.7536 0.9651 0.9897 1.8082 1.8492 0.9874 0.9649 1.7441 0.9893 0.9649 1.8528 0.9774 0.9806 0.9787 0.9791 1.8423 0.9767 0.9843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 28 28 43 5 5 5 8 8 15 5 5 5 7 7 9 2 2 11 3 3 3 13 13 18 3 3 15 14 7 7 18 12 17 21 21 22 4 20 19 19 19 24 24 25 27 27 27 28 28 37 11 11 30 16 16 16 33 33 34 30 30 36 24 24 39 22 22 22 40 40 42 6 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 16 17 17 17 18 19 20 20 20 21 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 41 41 41 41 41 41 42 43 45 45 8 15 21 15 21 21 7 9 42 9 42 42 11 43 43 13 18 44 18 44 44 15 16 16 32 18 19 19 17 23 22 33 33 20 41 24 25 36 25 36 36 28 37 39 37 39 39 30 31 31 33 34 45 34 45 45 36 37 37 39 40 40 40 42 44 42 44 44 41 109.1235 114.5655 104.1793 105.9944 118.4136 101.1033 120.2403 123.0123 86.4843 111.8482 120.1151 91.1331 106.4284 95.0132 129.5174 104.9174 97.1878 105.1896 105.7338 118.1799 107.9511 113.8668 118.312 92.9413 91.024 95.8068 104.8338 165.9306 92.8213 111.4079 102.5758 166.1174 162.7744 102.3203 102.1439 99.8606 162.7077 165.053 109.9274 128.7369 93.2438 106.3177 92.8431 119.9901 105.9211 113.9249 116.9908 109.1964 123.8592 85.3452 110.0844 109.8758 105.1052 92.3594 119.6259 87.6371 106.3679 125.7163 120.3809 115.5356 108.788 104.5236 103.2671 100.8059 103.7167 144.5904 97.7572 95.9155 115.5953 88.5565 102.3785 155.1912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 12 4 6 10 4 23 1 29 20 23 26 26 38 1 12 1 12 4 6 10 4 23 1 29 20 23 26 26 38 1 12 1 3 5 7 11 15 24 28 30 33 36 37 39 40 43 44 45 3 5 7 11 15 24 28 30 33 36 37 39 40 43 44 45 14 6 17 29 14 38 26 35 32 35 35 38 41 10 41 32 14 6 17 29 14 38 26 35 32 35 35 38 41 10 41 32 1 1 1 3 17 2 5 1 3 3 2 3 1 3 4 2 1 1 1 3 17 2 5 1 3 3 2 3 1 3 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.5555 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.2014 166.5112 180.6084 174.8354 170.067 181.1551 179.1285 170.0222 175.7265 178.5696 176.3147 167.2028 175.887 176.5628 172.1384 186.6347 174.7985 181.4898 181.0498 191.134 181.7582 176.5849 181.7214 177.4515 169.807 183.1018 176.3265 172.6627 175.9448 171.3033 184.2068 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 28 28 45 45 43 43 43 45 45 45 28 28 28 43 43 43 8 8 8 15 15 15 21 21 21 5 5 8 8 21 21 5 5 9 9 42 42 2 2 43 43 13 13 18 18 44 44 5 8 15 5 7 9 3 13 44 3 3 3 13 13 13 18 18 18 3 15 14 14 14 7 19 7 18 17 17 17 22 33 21 33 21 21 21 22 22 22 20 20 20 19 19 24 24 25 25 19 19 25 25 36 36 27 27 28 28 39 39 27 27 28 28 37 37 11 11 31 31 24 24 24 39 39 39 22 40 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 12 12 12 12 12 12 4 4 4 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 14 14 16 16 16 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 38 38 38 38 38 38 41 41 41 10 10 10 10 26 26 26 26 26 26 32 32 32 32 32 32 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 17 17 17 17 17 17 29 29 29 29 14 14 14 14 14 14 21 21 21 42 42 42 18 18 18 41 41 41 41 41 41 41 41 41 16 16 32 32 32 18 18 19 19 23 23 23 21 21 22 22 32 32 32 32 32 32 41 41 41 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 41 41 41 41 41 41 42 42 42 2 11 2 11 27 37 39 27 37 39 16 33 34 16 33 34 7 9 42 7 9 42 7 9 42 3 16 3 16 3 16 18 19 18 19 18 19 30 31 30 31 15 16 15 16 15 16 20 20 20 41 41 41 17 17 17 22 40 42 22 40 42 22 40 42 32 32 33 34 45 12 12 23 23 24 25 36 4 4 41 41 16 34 45 16 34 45 40 42 44 30 37 30 37 30 37 39 40 39 40 39 40 30 36 30 36 30 36 24 40 24 40 24 40 36 37 36 37 22 42 44 22 42 44 6 6 6 104.5651 -2.611 -16.8772 -124.0533 119.7965 -2.1992 -99.0517 -123.8971 114.1072 17.2548 -100.8596 -11.5499 137.4786 16.859 106.1687 -104.8028 113.9127 -14.2685 -151.4286 -28.1731 -156.3544 66.4856 -117.2462 114.5725 -22.5876 -13.8716 -108.9394 -148.9008 116.0314 85.2863 -9.7815 38.9579 141.7162 174.1023 -83.1395 -51.9216 50.8366 -95.12 149.8479 6.8815 -108.1505 -178.5809 -73.7859 49.3165 154.1116 -51.4151 53.38 42.8365 160.3766 -75.4426 -50.8027 61.2456 177.3736 -124.3639 110.646 -12.1764 -10.8694 -156.2415 88.0433 111.4362 -33.9359 -149.651 -130.6987 83.9292 -31.786 -20.2198 72.3889 -59.6949 -170.0532 65.9715 51.9189 -60.7512 -104.4195 -6.2775 59.7449 -167.8811 -34.4639 -18.5039 84.5754 22.9885 -81.8751 -14.4953 105.9967 -99.2846 89.5327 -149.9753 4.7434 137.9339 -61.315 42.0775 -11.7326 104.5115 -121.6488 -5.4047 129.6777 -114.0782 -90.8209 15.1713 123.3824 -130.6254 1.8392 107.8314 -115.5807 121.5722 3.1357 -119.7114 127.1161 4.269 -116.1401 140.1275 106.7365 3.0041 -2.2332 -105.9656 110.7684 -6.5512 -131.6193 111.0611 -156.2199 35.5181 -65.0928 -51.9346 139.8034 39.1925 82.4269 -109.8012 -15.4118 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00025 0.00030 0.00034 0.00034 0.00052 0.00066 0.00078 0.00093 0.00110 0.00113 0.00126 0.00136 0.00142 0.00156 0.00183 0.00244 0.00258 0.00279 0.00298 0.00304 0.00337 0.00357 0.00372 0.00403 0.00427 0.00427 0.00439 0.00469 0.00490 0.00528 0.00564 0.00584 0.00602 0.00624 0.00640 0.00674 0.00721 0.00729 0.00782 0.00814 0.00831 0.00834 0.00870 0.00881 0.00956 0.00991 0.00995 0.01009 0.01058 0.01075 0.01088 0.01103 0.01120 0.01178 0.01188 0.01206 0.01255 0.01268 0.01285 0.01317 0.01354 0.01365 0.01394 0.01418 0.01465 0.01504 0.01531 0.01619 0.01692 0.01764 0.01785 0.01796 0.01819 0.01878 0.01929 0.01993 0.02076 0.02169 0.02286 0.02638 0.03285 0.03591 0.03743 0.04188 0.04438 0.04576 0.04653 0.04761 0.04807 0.04958 0.05050 0.05424 0.05743 0.05771 0.06722 0.06893 0.07355 0.15276 0.34086 0.35314 0.36390 0.36723 0.38934 0.41293 0.41550 0.41840 0.42758 0.42857 0.43631 0.44078 0.44249 0.44739 0.45604 0.45926 0.46175 0.46574 0.46697 0.47490 0.47648 0.48668 0.49678 0.52686 0.52693 0.52754 0.52756 0.52762 0.52792 0.53042 Angle between quadratic step and forces= 74.06 degrees. 1 2 3 0.00116897 0.00000152 0.00000000 0.00000192 0.00000078 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3.28054 1.85651 1.84685 1.83510 1.85700 3.39503 1.85824 1.82348 3.47396 3.56038 3.40820 1.86651 1.82337 3.58932 3.33477 1.85821 3.44744 3.37646 1.82502 3.38508 3.36186 1.85126 1.85056 3.48419 1.85416 1.84725 3.50192 1.84758 1.85360 3.29253 3.47092 1.86833 1.82315 3.53483 3.31377 1.82371 1.87031 3.41700 3.49449 1.86589 1.82347 3.29595 1.86949 1.82336 3.50133 1.84692 1.85306 1.84955 1.85020 3.48152 1.84573 1.86009 1.90457 1.99954 1.81827 1.84995 2.06671 1.76459 2.09859 2.14697 1.50944 1.95212 2.09640 1.59057 1.85753 1.65829 2.26051 1.83115 1.69625 1.83590 1.84540 2.06263 1.88410 1.98735 2.06493 1.62213 1.58867 1.67214 1.82969 2.89604 1.62004 1.94443 1.79029 2.89930 2.84095 1.78583 1.78275 1.74290 2.83979 2.88072 1.91860 2.24688 1.62741 1.85559 1.62042 2.09422 1.84867 1.98836 2.04187 1.90584 2.16175 1.48955 1.92134 1.91769 1.83443 1.61197 2.08787 1.52956 1.85647 2.19416 2.10104 2.01648 1.89871 1.82428 1.80235 1.75939 1.81020 2.52358 1.70618 1.67404 2.01752 1.54560 1.78684 2.70860 3.18619 3.02293 2.90617 3.15221 3.05145 2.96823 3.16175 3.12638 2.96745 3.06701 3.11663 3.07727 2.91824 3.06981 3.08160 3.00438 3.25739 3.05081 3.16760 3.15991 3.33592 3.17228 3.08199 3.17164 3.09711 2.96369 3.19573 3.07748 3.01353 3.07082 2.98981 3.21502 1.82500 -0.04557 -0.29456 -2.16514 2.09084 -0.03838 -1.72878 -2.16241 1.99155 0.30115 -1.76033 -0.20158 2.39946 0.29424 1.85299 -1.82915 1.98815 -0.24903 -2.64293 -0.49171 -2.72890 1.16039 -2.04633 1.99967 -0.39423 -0.24211 -1.90135 -2.59881 2.02513 1.48853 -0.17072 0.67994 2.47341 3.03866 -1.45106 -0.90620 0.88727 -1.66016 2.61534 0.12011 -1.88758 -3.11683 -1.28781 0.86074 2.68975 -0.89736 0.93166 0.74764 2.79910 -1.31672 -0.88667 1.06894 3.09575 -2.17056 1.93114 -0.21252 -0.18971 -2.72693 1.53665 1.94493 -0.59229 -2.61190 -2.28112 1.46484 -0.55477 -0.35290 1.26343 -1.04187 -2.96799 1.15142 0.90616 -1.06031 -1.82246 -0.10956 1.04274 -2.93008 -0.60151 -0.32295 1.47612 0.40123 -1.42899 -0.25299 1.84999 -1.73284 1.56264 -2.61756 0.08279 2.40740 -1.07015 0.73439 -0.20477 1.82407 -2.12317 -0.09433 2.26330 -1.99104 -1.58512 0.26479 2.15343 -2.27984 0.03210 1.88201 -2.01726 2.12184 0.05473 -2.08936 2.21859 0.07451 -2.02703 2.44569 1.86290 0.05243 -0.03898 -1.84945 1.93327 -0.11434 -2.29719 1.93838 -2.72655 0.61991 -1.13608 -0.90643 2.44003 0.68404 1.43862 -1.91639 -0.26899 -0.00000 -0.00000 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YES -2.421603e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1474.8124350074 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0517462299 PCM SMD-Coulomb. 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3.540915 6.500990 6.264842 6.129262 5.356623 7.268282 6.914995 3.241530 2.319281 3.099212 2.420758 4.912293 5.404375 5.305251 3.890843 3.298194 3.845469 7.115305 6.944369 6.568769 3.984266 4.280360 4.703632 3.725452 4.334823 3.728845 0.987388 0.000000 4.960693 3.798769 4.477581 7.361921 7.250559 7.326479 6.554911 8.037803 8.096693 3.224732 2.301279 4.305799 3.666145 5.444960 6.056780 5.915410 5.071979 4.518859 5.165259 8.201332 7.956408 7.774741 5.434896 5.806028 6.083435 4.956071 5.427008 4.815618 0.964938 1.550035 0.000000 2.822420 3.687766 3.254461 4.175962 4.690357 5.776829 5.992158 4.926336 6.667660 4.153456 4.798767 3.815085 3.998229 2.803778 3.154734 1.843753 6.354707 5.464441 6.701085 2.721449 3.035171 3.024637 7.242147 6.714265 8.158792 4.807710 5.386053 3.967495 6.205697 6.166142 6.943227 0.000000 3.515077 4.238322 3.305872 3.593603 4.062568 5.124226 5.468294 4.346296 5.966597 4.807571 5.341890 3.785278 4.163594 2.971521 3.009427 2.127980 6.078541 5.268821 6.432303 1.742333 2.169868 2.140841 7.041122 6.481306 7.938541 5.052923 5.700523 4.338347 6.589320 6.486207 7.401089 0.989290 0.000000 3.409437 4.296940 4.159346 4.784409 5.401913 6.598941 6.876044 5.427931 7.458300 4.732851 5.482980 4.766625 4.920262 3.442456 3.795486 2.467644 7.297114 6.409888 7.661735 3.205927 3.559812 3.691723 8.195224 7.646293 9.105944 5.570519 6.053251 4.699176 6.997542 7.008797 7.687056 0.964880 1.564506 0.000000 4.436452 4.852711 4.147736 7.006873 6.617731 6.110552 5.352060 7.859916 6.853650 4.489171 3.731558 3.376939 2.669868 5.807122 6.187873 6.016337 3.955999 3.505583 3.500110 7.138049 7.148158 6.415949 2.836190 2.988949 3.440796 2.787674 3.314142 3.246334 2.731176 1.744143 3.113843 6.470054 6.670172 7.351923 0.000000 4.977854 5.299528 4.213510 6.765361 6.254493 5.513143 4.720726 7.599464 6.181228 5.090718 4.336297 3.324834 2.853602 5.965895 6.196628 6.216360 3.323786 3.057703 2.706539 6.977980 6.963378 6.186212 1.870550 2.158680 2.496769 3.153802 3.769584 3.706546 3.282387 2.338138 3.782325 6.693963 6.752047 7.618069 0.977350 0.000000 3.694095 4.674109 3.905415 6.818650 6.489515 6.079809 5.439799 7.722878 6.880620 4.306389 3.720273 3.146593 2.353817 5.547100 5.964516 5.601035 4.288857 3.703976 3.854427 6.587605 6.711699 5.867085 3.116880 2.947295 3.780045 1.808198 2.369872 2.329381 3.180402 2.259484 3.622839 5.808112 6.029078 6.665239 0.980598 1.548377 0.000000 4.924679 6.365677 4.605369 6.299734 5.754579 4.869108 4.570584 7.202479 5.497519 6.404800 6.071207 3.737003 3.666570 6.230713 6.234617 6.088431 4.331679 4.036438 3.712946 5.370610 5.728285 4.423560 2.732457 1.753569 3.224032 2.825429 3.392593 3.471659 5.846305 5.005806 6.536698 5.800783 5.536855 6.656237 3.719961 3.244966 3.186472 0.000000 4.084994 5.758985 4.235550 6.344203 5.918560 5.284261 4.946637 7.285052 6.019185 5.697112 5.397825 3.410344 3.125381 5.846299 5.998207 5.653072 4.529384 4.052823 3.990849 5.354703 5.733875 4.477117 3.061791 2.195604 3.657335 1.849203 2.443519 2.537424 5.286392 4.450028 5.929711 5.315553 5.208566 6.157724 3.195453 2.968528 2.479199 0.978738 0.000000 4.783208 6.028302 4.090400 5.429729 4.886564 4.064503 3.901882 6.321626 4.721120 6.209059 5.958886 3.300336 3.460550 5.614602 5.513720 5.461884 3.986158 3.654995 3.537953 4.469252 4.810015 3.504818 3.054666 2.162724 3.674532 3.190476 3.892324 3.593835 5.909154 5.171683 6.694171 5.197334 4.812999 6.060365 4.154475 3.670485 3.634315 0.979081 1.539798 0.000000 4.648887 5.333751 3.209855 3.703406 3.232180 2.815950 2.999686 4.581293 3.590407 5.783559 5.712305 2.754990 3.351248 4.369543 4.053605 4.217984 3.720541 3.279402 3.726100 2.795896 3.014873 1.836734 4.129886 3.508715 4.900141 4.129604 4.964763 4.098109 6.015708 5.525845 6.920981 4.111180 3.502461 4.966231 5.057113 4.651529 4.595601 2.800419 3.053992 1.842340 0.000000 5.422250 5.652718 3.448204 3.315724 2.644980 1.899387 2.216108 4.098979 2.621260 6.191581 6.059775 3.027676 3.782966 4.530651 4.036454 4.546193 3.300793 3.061883 3.414520 3.044688 3.010511 2.193594 4.138958 3.680847 4.870190 4.926525 5.797538 4.920982 6.236991 5.800489 7.171667 4.724039 4.046741 5.569532 5.431504 4.910645 5.124566 3.362793 3.764112 2.429602 0.976719 0.000000 0.982422 2.171274 2.788896 5.640238 5.873336 6.507570 6.224834 6.478325 7.469761 1.824304 2.288023 3.053759 2.466747 3.270276 4.103211 2.975445 5.680860 4.711677 5.861025 5.198275 5.295449 4.999149 6.089399 5.782050 6.977673 3.170303 3.664209 2.257488 3.684010 3.669584 4.195023 3.126931 3.843461 3.741011 4.224600 4.821230 3.658607 5.328564 4.517970 5.172312 4.933062 5.584176 0.000000 3.928019 4.406263 2.282148 3.494463 3.107889 2.925899 2.876506 4.432603 3.826926 4.832198 4.731512 1.779020 2.393178 3.631328 3.451604 3.561645 3.229884 2.588579 3.322174 2.997188 3.070338 2.171434 3.850243 3.342508 4.727606 3.591054 4.500487 3.459921 5.066647 4.623922 5.977276 3.707810 3.285825 4.637559 4.333192 4.032726 3.899829 2.861621 2.859301 2.066816 0.984317 1.528087 4.088009 0.000000 0.977310 3.083883 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0.3107273 0.2660163 0.2167565 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.17D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 522 522 522 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22678808143 -1147.22678808 1 1.143309895209e+03 -5.660776755121e+03 1.895465678602e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13726 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.60D+01 1.58D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 2.24D+00 1.61D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.47D-02 1.15D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.43D-05 4.71D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 9.22D-08 1.57D-05. 70 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 8.95D-11 5.21D-07. 3 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 6.74D-14 2.02D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.31D-15 2.52D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 3.32D-15 5.49D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 5.53D-15 5.22D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 2.27D-15 2.97D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 3.12D-15 4.24D-09. 3 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 2.76D-15 4.05D-09. 2 vectors produced by pass 13 Test12= 3.26D-14 1.00D-09 XBig12= 7.41D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 768 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.098 -2.883 170.617 -0.018 1.069 165.570 159.985 -1.977 159.081 0.752 1.847 152.457 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19788.200S Thu Jul 18 12:48:02 2024 -19.13036 -19.12913 -19.12897 -19.12750 -19.12713 -19.12638 -19.12015 -19.12007 -19.11977 -19.11552 -19.11492 -19.11453 -19.11339 -19.11335 -19.11261 -1.03178 -1.02322 -1.02151 -1.01940 -1.01578 -1.01465 -1.01227 -1.01104 -1.00537 -1.00260 -0.99777 -0.99650 -0.99323 -0.99142 -0.99013 -0.54612 -0.54264 -0.54043 -0.53795 -0.53638 -0.53496 -0.53254 -0.52911 -0.52739 -0.52394 -0.52344 -0.52098 -0.51919 -0.51692 -0.51647 -0.44544 -0.44149 -0.43953 -0.42498 -0.42097 -0.41424 -0.40251 -0.40076 -0.39725 -0.39415 -0.39121 -0.37994 -0.37609 -0.36971 -0.36337 -0.33221 -0.33100 -0.32811 -0.32753 -0.32626 -0.32560 -0.32286 -0.32139 -0.32065 -0.31823 -0.31750 -0.31620 -0.31433 -0.31377 -0.31234 -0.00110 0.02693 0.03265 0.04270 0.05754 0.06511 0.07002 0.07512 0.08358 0.09649 0.10068 0.10696 0.10877 0.11220 0.11785 0.12356 0.12573 0.13398 0.13631 0.13959 0.15074 0.15547 0.15745 0.16368 0.16630 0.16956 0.17510 0.17656 0.18086 0.18301 0.18677 0.18800 0.19601 0.19796 0.20648 0.20875 0.21129 0.21395 0.21555 0.21985 0.22534 0.22946 0.23060 0.23629 0.23993 0.24286 0.24516 0.25378 0.25604 0.25843 0.26032 0.26318 0.26472 0.26870 0.27013 0.27504 0.27983 0.28195 0.28686 0.28847 0.28989 0.29186 0.29209 0.29668 0.30378 0.30789 0.31246 0.32194 0.32735 0.33500 0.34241 0.35392 0.36281 0.37344 0.37882 0.39125 0.41623 0.41841 0.42122 0.43961 0.44142 0.45710 0.45995 0.47442 0.48881 0.49753 0.50951 0.51499 0.51910 0.52954 0.53242 0.54066 0.54284 0.54515 0.55160 0.55340 0.56075 0.56210 0.57270 0.57718 0.58771 0.59329 0.60207 0.60600 0.62193 0.63100 0.63474 0.63877 0.64671 0.64847 0.65824 0.66424 0.66912 0.67699 0.68554 0.69253 0.69797 0.70644 0.72014 0.75343 0.92485 0.93621 0.95392 0.96246 0.97220 0.97960 0.98395 0.99049 0.99413 1.00334 1.01285 1.01773 1.02523 1.03191 1.03388 1.03765 1.04669 1.05284 1.05531 1.05785 1.06118 1.06623 1.06913 1.07505 1.08277 1.08723 1.09048 1.09106 1.10092 1.10548 1.10807 1.11505 1.11854 1.12307 1.12496 1.13005 1.13754 1.15143 1.15793 1.16243 1.16740 1.18873 1.20772 1.22863 1.24621 1.25458 1.25744 1.26969 1.27489 1.27926 1.28378 1.29049 1.29602 1.30320 1.31203 1.31893 1.32479 1.33160 1.34334 1.34668 1.35125 1.35812 1.36759 1.37306 1.37449 1.38127 1.39850 1.40679 1.40751 1.42274 1.42548 1.44158 1.44514 1.45305 1.46980 1.47198 1.48205 1.48662 1.49525 1.50063 1.50266 1.51924 1.52890 1.54004 1.54972 1.56034 1.56860 1.57832 1.59378 1.59848 1.60508 1.60764 1.61502 1.62039 1.62860 1.64909 1.66301 1.67318 1.68077 1.69427 1.70491 1.70703 1.72079 1.72450 1.73305 1.73613 1.74995 1.76230 1.77173 1.78503 1.78934 1.79249 1.80612 1.82465 1.83209 1.83965 1.84592 1.85244 1.88566 1.91191 2.04460 2.04682 2.04922 2.05490 2.05824 2.06265 2.17701 2.19662 2.20198 2.21179 2.21616 2.24832 2.25520 2.27386 2.29268 2.31277 2.32478 2.32792 2.34360 2.34988 2.35730 2.36734 2.38616 2.39089 2.40609 2.41976 2.43653 2.45747 2.46571 2.50268 2.52818 2.55020 2.55412 2.56852 2.57941 2.61369 2.66010 2.66546 2.67539 2.68797 2.69701 2.70240 2.70821 2.72129 2.72690 2.72991 2.73905 2.76539 2.77491 2.78124 2.78909 2.80424 2.81758 2.82517 2.82800 2.83892 2.85631 2.88715 2.91305 2.94738 3.07623 3.08131 3.08764 3.08866 3.09446 3.09908 3.10283 3.10590 3.11023 3.11137 3.11577 3.12280 3.12643 3.12884 3.13219 3.13341 3.13631 3.14535 3.14850 3.15182 3.16087 3.16308 3.17043 3.17173 3.17784 3.18327 3.19066 3.19238 3.19720 3.22724 3.30295 3.30984 3.31389 3.31483 3.31647 3.32428 3.33548 3.34477 3.36078 3.36527 3.36918 3.37320 3.37992 3.38774 3.41547 3.68197 3.69075 3.70282 3.71523 3.71859 3.72451 3.72927 3.73582 3.74003 3.75126 3.75199 3.76267 3.78513 3.79436 3.82536 3.90935 3.91711 3.91906 3.92778 3.93493 3.93507 3.93790 3.94417 3.94999 3.95396 3.96215 3.96706 3.99365 3.99817 4.05328 5.00309 5.00946 5.01686 5.02155 5.02563 5.03862 5.04033 5.04270 5.04854 5.05493 5.06238 5.06925 5.08412 5.17226 5.21223 5.37761 5.39980 5.40510 5.42795 5.43154 5.44430 5.44612 5.45669 5.46454 5.48144 5.49051 5.49776 5.53470 5.54076 5.56357 5.65622 5.66988 5.67291 5.67804 5.67866 5.68895 5.69804 5.70211 5.70962 5.72249 5.73443 5.74219 5.77544 5.79335 5.80635 49.88564 49.89733 49.90166 49.90776 49.90975 49.91820 49.92403 49.92658 49.93589 49.94086 49.95145 49.95835 49.96399 49.96850 49.99401 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.797941 0.348768 0.401752 -0.749355 0.396560 -0.762921 0.400180 0.358634 0.357976 -0.778944 0.423804 -0.636145 0.288305 -0.781482 0.411449 0.387425 -0.741131 0.355613 0.376202 -0.725212 0.362202 0.364158 -0.771043 0.397948 0.353414 -0.798613 0.338482 0.441966 -0.769081 0.422108 0.324586 -0.810131 0.433275 0.347647 -0.780818 0.393257 0.402729 -0.755767 0.393697 0.374979 -0.741125 0.356932 0.410310 0.380275 0.395075 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O 0.007445 0.005839 -0.004765 -0.006372 0.053912 0.017392 -0.009316 0.001148 -0.019681 -0.018164 -0.022387 -0.029208 0.015168 0.012909 -0.003918 -0.00000 -1.09722215e+00 -1.79368634e+00 -7.00675451e-02 1.72097540e+02 -2.88285974e+00 1.70616680e+02 -1.75836215e-02 1.06868034e+00 1.65569674e+02 -12.4657 -6.9458 0.0004 0.0009 0.0013 7.4072 23.5453 38.8552 41.8460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3919 38.7264 41.8200 46.7306 55.0320 58.3237 62.2210 63.3770 69.2440 70.0103 78.2938 80.2476 84.5661 91.1118 99.4085 104.5726 122.8809 144.2986 150.7316 160.0155 166.1829 173.7132 175.0996 185.1845 185.3657 191.1067 196.7893 207.7941 212.3523 221.3224 222.2803 226.0523 230.1500 235.8379 241.8186 247.8391 249.6984 256.4021 257.8319 262.1512 267.0826 269.5672 277.5638 282.2392 286.7600 372.4012 412.9493 432.1390 441.7184 445.0579 456.0841 458.4954 475.8649 489.0931 505.5371 518.0944 523.6301 534.2652 544.8006 553.1528 562.9171 585.7769 601.3037 605.6497 609.9831 626.2748 633.2930 641.5046 664.2943 671.6725 681.5444 694.5355 720.3149 738.1457 747.2527 764.6111 784.1739 789.8583 801.6165 821.6903 854.7612 858.6609 881.6861 896.2273 1603.8813 1606.3612 1608.4090 1615.2918 1617.4623 1620.1070 1626.4371 1639.6405 1644.3604 1651.9382 1657.3560 1658.3961 1661.4136 1665.0341 1675.5607 3277.1377 3290.0819 3306.0028 3320.5559 3326.0288 3391.1349 3410.8542 3424.5750 3434.0111 3461.8071 3483.9988 3486.3978 3491.0909 3513.8527 3524.4967 3530.4007 3548.3402 3554.2252 3566.1507 3568.4241 3575.3098 3598.2723 3697.7667 3828.9222 3829.8047 3832.1112 3832.2380 3833.8475 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF91/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua/ CONF91 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1474.8124350074 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0517462299 PCM SMD-Coulomb. 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2.943764 5.172765 5.462923 6.176617 6.112291 6.038969 7.130816 3.133340 3.663775 3.235365 2.959304 3.241669 3.887732 2.559433 5.979106 5.025669 6.149443 4.038059 4.348623 3.914669 6.361057 5.854344 7.252738 3.269106 3.764966 2.319364 4.985906 4.839204 5.611596 1.852823 2.559635 2.484400 5.046598 5.453504 4.314011 5.004929 4.280914 4.682096 4.218878 4.981958 1.546178 3.580174 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1133,2.8438,1.3267;-.5602,2.6889,-1.6434;-.6409,.6294,-.8238;-3.3149,-1.0551,-1.3425;-2.6991,-1.8203,-1.2954;-1.5024,-3.1295,-.9691;-.6159,-2.9208,-1.3514;-4.0281,-1.3237,-1.9343;-1.7003,-4.0399,-1.2202;.2233,3.2284,-1.4482;.9845,2.6938,-1.7668;.1002,.0764,-.4911;.8044,.6949,-.2584;-2.1313,1.4868,-1.3445;-2.6021,.6355,-1.4593;-2.3856,1.7954,-.4506;.9036,-2.1775,-1.8543;.6477,-1.2994,-1.4992;1.64,-2.4383,-1.2668;-3.4292,-.5473,1.4418;-3.5813,-.6907,.4867;-2.5578,-.9756,1.5816;2.9584,-2.4164,.0353;2.5539,-2.2486,.9217;3.6752,-3.0459,.1794;2.0676,1.1043,2.087;2.5922,1.5734,2.7473;1.3339,1.7194,1.8361;2.3902,1.7408,-2.3221;2.7688,1.2252,-1.5699;3.0983,2.3334,-2.6023;-2.5924,2.0411,1.365;-2.9498,1.1271,1.4893;-3.2709,2.645,1.6904;3.4535,.3649,-.216;3.3441,-.6061,-.235;2.9945,.6481,.603;1.7366,-1.6875,2.3682;1.8491,-.7161,2.3273;.8007,-1.8237,2.1148;-.8816,-1.6972,1.3745;-1.1194,-2.4043,.744;.2078,3.0065,.3625;-.5398,-.9908,.7802;-.8037,2.5207,1.4262; 0.3107273 0.2660163 0.2167565 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.17D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 522 522 522 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22678808145 -1147.22678808 1 1.143309872511e+03 -5.660776748156e+03 1.895465694336e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT256.700S Thu Jul 18 12:48:21 2024 -19.13036 -19.12913 -19.12897 -19.12750 -19.12713 -19.12638 -19.12015 -19.12007 -19.11977 -19.11552 -19.11492 -19.11453 -19.11339 -19.11335 -19.11261 -1.03178 -1.02322 -1.02151 -1.01940 -1.01578 -1.01465 -1.01227 -1.01104 -1.00537 -1.00260 -0.99777 -0.99650 -0.99323 -0.99142 -0.99013 -0.54612 -0.54264 -0.54043 -0.53795 -0.53638 -0.53496 -0.53254 -0.52911 -0.52739 -0.52394 -0.52344 -0.52098 -0.51919 -0.51692 -0.51647 -0.44544 -0.44149 -0.43953 -0.42498 -0.42097 -0.41424 -0.40251 -0.40076 -0.39725 -0.39415 -0.39121 -0.37994 -0.37609 -0.36971 -0.36337 -0.33221 -0.33100 -0.32811 -0.32753 -0.32626 -0.32560 -0.32286 -0.32139 -0.32065 -0.31823 -0.31750 -0.31620 -0.31433 -0.31377 -0.31234 -0.00110 0.02693 0.03265 0.04270 0.05754 0.06511 0.07002 0.07512 0.08358 0.09649 0.10068 0.10696 0.10877 0.11220 0.11785 0.12356 0.12573 0.13398 0.13631 0.13959 0.15074 0.15547 0.15745 0.16368 0.16630 0.16956 0.17510 0.17656 0.18086 0.18301 0.18677 0.18800 0.19601 0.19796 0.20648 0.20875 0.21129 0.21395 0.21555 0.21985 0.22534 0.22946 0.23060 0.23629 0.23993 0.24286 0.24516 0.25378 0.25604 0.25843 0.26032 0.26318 0.26472 0.26870 0.27013 0.27504 0.27983 0.28195 0.28686 0.28847 0.28989 0.29186 0.29209 0.29668 0.30378 0.30789 0.31246 0.32194 0.32735 0.33500 0.34241 0.35392 0.36281 0.37344 0.37882 0.39125 0.41623 0.41841 0.42122 0.43961 0.44142 0.45710 0.45995 0.47442 0.48881 0.49753 0.50951 0.51499 0.51910 0.52954 0.53242 0.54066 0.54284 0.54515 0.55160 0.55340 0.56075 0.56210 0.57270 0.57718 0.58771 0.59329 0.60207 0.60600 0.62193 0.63100 0.63474 0.63877 0.64671 0.64847 0.65824 0.66424 0.66912 0.67699 0.68554 0.69253 0.69797 0.70644 0.72014 0.75343 0.92485 0.93621 0.95392 0.96246 0.97220 0.97960 0.98395 0.99049 0.99413 1.00334 1.01285 1.01773 1.02523 1.03191 1.03388 1.03765 1.04669 1.05284 1.05531 1.05785 1.06118 1.06623 1.06913 1.07505 1.08277 1.08723 1.09048 1.09106 1.10092 1.10548 1.10807 1.11505 1.11854 1.12307 1.12496 1.13005 1.13754 1.15143 1.15793 1.16243 1.16740 1.18873 1.20772 1.22863 1.24621 1.25458 1.25744 1.26969 1.27489 1.27926 1.28378 1.29049 1.29602 1.30320 1.31203 1.31893 1.32479 1.33160 1.34334 1.34668 1.35125 1.35812 1.36759 1.37306 1.37449 1.38127 1.39850 1.40679 1.40751 1.42274 1.42548 1.44158 1.44514 1.45305 1.46980 1.47198 1.48205 1.48662 1.49525 1.50063 1.50266 1.51924 1.52890 1.54004 1.54972 1.56034 1.56860 1.57832 1.59378 1.59848 1.60508 1.60764 1.61502 1.62039 1.62860 1.64909 1.66301 1.67318 1.68077 1.69427 1.70491 1.70703 1.72079 1.72450 1.73305 1.73613 1.74995 1.76230 1.77173 1.78503 1.78934 1.79249 1.80612 1.82465 1.83209 1.83965 1.84592 1.85244 1.88566 1.91191 2.04460 2.04682 2.04922 2.05490 2.05824 2.06265 2.17701 2.19662 2.20198 2.21179 2.21616 2.24832 2.25520 2.27386 2.29268 2.31277 2.32478 2.32792 2.34360 2.34988 2.35730 2.36734 2.38616 2.39089 2.40609 2.41976 2.43653 2.45747 2.46571 2.50268 2.52818 2.55020 2.55412 2.56852 2.57941 2.61369 2.66010 2.66546 2.67539 2.68797 2.69701 2.70240 2.70821 2.72129 2.72690 2.72991 2.73905 2.76539 2.77491 2.78124 2.78909 2.80424 2.81758 2.82517 2.82800 2.83892 2.85631 2.88715 2.91305 2.94738 3.07623 3.08131 3.08764 3.08866 3.09446 3.09908 3.10283 3.10590 3.11023 3.11137 3.11577 3.12280 3.12643 3.12884 3.13219 3.13341 3.13631 3.14535 3.14850 3.15182 3.16087 3.16308 3.17043 3.17173 3.17784 3.18327 3.19066 3.19238 3.19720 3.22724 3.30295 3.30984 3.31389 3.31483 3.31647 3.32428 3.33548 3.34477 3.36078 3.36527 3.36918 3.37320 3.37992 3.38774 3.41547 3.68197 3.69075 3.70282 3.71523 3.71859 3.72451 3.72927 3.73582 3.74003 3.75126 3.75199 3.76267 3.78513 3.79436 3.82537 3.90935 3.91711 3.91906 3.92778 3.93493 3.93507 3.93790 3.94417 3.94999 3.95396 3.96215 3.96706 3.99365 3.99817 4.05328 5.00309 5.00946 5.01686 5.02155 5.02563 5.03862 5.04033 5.04270 5.04854 5.05493 5.06238 5.06925 5.08412 5.17226 5.21223 5.37761 5.39980 5.40510 5.42795 5.43154 5.44430 5.44612 5.45669 5.46454 5.48144 5.49051 5.49776 5.53470 5.54076 5.56357 5.65622 5.66988 5.67291 5.67804 5.67866 5.68895 5.69804 5.70211 5.70962 5.72249 5.73443 5.74219 5.77544 5.79335 5.80635 49.88564 49.89733 49.90166 49.90776 49.90975 49.91820 49.92403 49.92658 49.93589 49.94086 49.95145 49.95835 49.96399 49.96850 49.99402 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.797940 0.348768 0.401752 -0.749355 0.396560 -0.762921 0.400180 0.358634 0.357976 -0.778944 0.423804 -0.636144 0.288305 -0.781482 0.411449 0.387425 -0.741131 0.355613 0.376202 -0.725211 0.362201 0.364158 -0.771044 0.397948 0.353414 -0.798613 0.338482 0.441966 -0.769081 0.422108 0.324586 -0.810131 0.433275 0.347647 -0.780818 0.393257 0.402729 -0.755767 0.393697 0.374979 -0.741125 0.356932 0.410310 0.380275 0.395075 -0.00000 -2.7889 -4.5591 -0.1781 5.3474 -83.3782 -98.3571 -119.9117 4.5123 14.5716 17.0677 17.1708 2.1919 -19.3627 4.5123 14.5716 17.0677 -27.5975 -157.9006 5.6898 -11.9388 -2.7526 -37.5555 -6.9793 27.6630 -8.6342 -47.6158 -2802.7571 -2352.3674 -1592.9455 -108.8794 213.4940 27.9857 166.5649 80.1376 110.1477 -555.4305 -656.1859 -704.3927 152.9985 -11.4479 137.5768 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF91 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2267881 RMSD=2.666e-09 Dipole=-0.2597156,-1.470637,1.4818537 Quadrupole=-11.6139608,-4.5271873,16.141148,12.6261946,-10.3871789,0.8966959 PG=C01 [X(H30O15)] 0 1.8287601396 2.3868547359 -0.9134532498 0 -0.9772341921 3.0500716603 0.0794878228 0 -0.5809233967 0.918395942 0.5473121009 0 -1.016478285 -0.0271247353 3.5759855072 0 -1.2156480724 -0.8914116361 3.1513718588 0 -1.3398677238 -2.4549935011 2.2611210319 0 -1.8017347624 -2.3488752912 1.3945174326 0 -1.5358968614 -0.0042848197 4.3888813398 0 -1.7343022993 -3.2251562036 2.6880549251 0 -0.7985931492 3.3610482846 -0.8229541071 0 -1.3278815394 2.7699568608 -1.4038034942 0 -0.4801441834 0.1660535853 -0.0767814578 0 -0.2375564906 0.5597888114 -0.9246098328 0 -0.690772266 2.1551655492 1.8457725223 0 -0.9004731187 1.4654953887 2.5091591716 0 0.274518533 2.2976501359 1.928805306 0 -2.3692752105 -1.8342346339 -0.1951870845 0 -1.8122470259 -1.0265550385 -0.1861887784 0 -1.9628201364 -2.3651642836 -0.9082491265 0 1.7980892008 -0.1524944771 3.2832664103 0 0.8674839747 -0.0414513324 3.5617140345 0 1.7173657403 -0.7685562848 2.5242678341 0 -0.8955654804 -2.9068577251 -2.3230431855 0 0.0569938256 -2.866289581 -2.0613822519 0 -0.9889957694 -3.6843365937 -2.8865866529 0 1.9253800648 0.1615747545 -2.4824891251 0 2.5793384957 0.3523140227 -3.1660901913 0 1.9150477958 0.9529986924 -1.8882682443 0 -2.266395647 1.7036286179 -2.4875889014 0 -1.6973802394 0.9650595009 -2.8126615397 0 -2.5263390544 2.1884566107 -3.2803545014 0 2.1127167479 2.161323474 1.8855748307 0 2.1050454007 1.3347367049 2.4290730301 0 2.6498922677 2.8001028941 2.369719977 0 -0.6602050697 -0.3005248213 -3.4164815772 0 -0.855252229 -1.1990711696 -3.08514462 0 0.2581937675 -0.1237260563 -3.1217658854 0 1.6922121112 -2.4947992572 -1.5484874331 0 1.8288825435 -1.5829359628 -1.8767468844 0 1.5603529579 -2.3775382408 -0.5854387308 0 1.121354134 -1.7483241505 1.0895497589 0 0.4059322601 -2.2306031813 1.547326336 0 0.9131179175 2.7416325574 -0.94318788 0 0.6349771777 -1.0097324999 0.6573470975 0 1.998639424 2.2421167821 0.0380331069 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8288,2.3869,-.9135;-.9772,3.0501,.0795;-.5809,.9184,.5473;-1.0165,-.0271,3.576;-1.2156,-.8914,3.1514;-1.3399,-2.455,2.2611;-1.8017,-2.3489,1.3945;-1.5359,-.0043,4.3889;-1.7343,-3.2252,2.6881;-.7986,3.361,-.823;-1.3279,2.77,-1.4038;-.4801,.1661,-.0768;-.2376,.5598,-.9246;-.6908,2.1552,1.8458;-.9005,1.4655,2.5092;.2745,2.2976,1.9288;-2.3693,-1.8342,-.1952;-1.8122,-1.0266,-.1862;-1.9628,-2.3652,-.9082;1.7981,-.1525,3.2833;.8675,-.0415,3.5617;1.7174,-.7686,2.5243;-.8956,-2.9069,-2.323;.057,-2.8663,-2.0614;-.989,-3.6843,-2.8866;1.9254,.1616,-2.4825;2.5793,.3523,-3.1661;1.915,.953,-1.8883;-2.2664,1.7036,-2.4876;-1.6974,.9651,-2.8127;-2.5263,2.1885,-3.2804;2.1127,2.1613,1.8856;2.105,1.3347,2.4291;2.6499,2.8001,2.3697;-.6602,-.3005,-3.4165;-.8553,-1.1991,-3.0851;.2582,-.1237,-3.1218;1.6922,-2.4948,-1.5485;1.8289,-1.5829,-1.8767;1.5604,-2.3775,-.5854;1.1214,-1.7483,1.0896;.4059,-2.2306,1.5473;.9131,2.7416,-.9432;.635,-1.0097,.6573;1.9986,2.2421,.038; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF91/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua/ CONF91 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1474.8124350074 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0517462299 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.049491 0.000000 3.177543 2.218099 0.000000 5.837614 4.657915 3.202590 0.000000 6.044688 5.002860 3.234101 0.983340 0.000000 6.600123 5.932686 3.859131 2.779927 1.803542 0.000000 6.397997 5.617627 3.589317 3.281152 2.356743 0.987717 0.000000 6.719614 5.311504 4.064599 0.964944 1.555951 3.251425 3.812347 0.000000 7.560486 6.837855 4.804382 3.395747 2.435165 0.964884 1.563859 3.647765 0.000000 2.803610 0.971092 2.809192 5.556785 5.835462 6.605364 6.206988 6.247585 7.522023 0.000000 3.217390 1.549700 2.791608 5.720047 5.845326 6.382157 5.852997 6.426110 7.269791 0.983322 0.000000 3.311045 2.930713 0.982684 3.696982 3.475654 3.615909 3.199405 4.591925 4.551652 3.296388 3.043018 0.000000 2.758253 2.785111 1.553401 4.605056 4.435794 4.522486 4.035509 5.498823 5.442187 2.858697 2.510633 0.965758 0.000000 3.743668 2.000670 1.796570 2.803946 3.355848 4.674121 4.660928 3.441637 5.544931 2.930509 3.368029 2.774373 3.228877 0.000000 4.473465 2.901737 2.061619 1.838339 2.463084 3.952825 4.074816 2.469286 4.767545 3.834903 4.146755 2.924434 3.612552 0.979643 0.000000 3.240688 2.356480 2.131349 3.128011 3.726309 5.030338 5.117274 3.824720 5.925640 3.139198 3.727874 3.022515 3.379994 0.979277 1.552384 0.000000 5.996416 5.086224 3.365484 4.395162 3.663226 2.734679 1.764686 5.005689 3.263577 5.463707 4.872764 2.753904 3.287496 4.785207 4.512104 5.345415 0.000000 5.043532 4.169738 2.415992 3.973168 3.393156 2.872787 2.060891 4.696027 3.619558 4.547970 4.016304 1.791308 2.354018 3.938263 3.782400 4.458490 0.981177 0.000000 6.079292 5.592118 3.848385 5.144935 4.383005 3.231261 2.308451 5.815119 3.704755 5.843989 5.197902 3.049054 3.395902 5.443907 5.242253 5.898847 0.977522 1.528371 0.000000 4.905272 5.312537 3.780470 2.832524 3.105802 4.024060 4.620627 3.515653 4.719461 5.995731 6.346735 4.072069 4.728364 3.685935 3.240273 3.187325 5.682853 5.082876 6.050549 0.000000 5.181491 5.008632 3.479340 1.884071 2.286974 3.519820 4.140734 2.542012 4.203397 5.794664 6.113919 3.885590 4.659368 3.193391 2.550379 2.913657 5.273044 4.711493 5.778480 0.977696 0.000000 4.667650 5.274442 3.469336 3.021545 3.001820 3.501427 4.019678 3.826828 4.239778 5.881120 6.101176 3.531006 4.181026 3.848069 3.441554 3.440640 5.023121 4.457724 5.279687 0.980881 1.525541 0.000000 6.118193 6.423693 4.792755 6.565518 5.842405 4.627758 3.866878 7.340632 5.090766 6.445643 5.766986 3.828975 3.795554 6.560872 6.516723 6.821599 2.801805 2.990316 1.853134 6.802426 6.778589 5.907298 0.000000 5.661486 6.376228 4.640697 6.402587 5.717741 4.561186 3.958009 7.234243 5.088682 6.406674 5.841024 3.663641 3.621743 6.406249 6.369533 6.529563 3.230264 3.224133 2.379179 6.241904 6.344747 5.309002 0.988677 0.000000 6.977992 7.358668 5.757024 7.425685 6.656481 5.304082 4.557615 8.171555 5.642956 7.343860 6.631093 4.793687 4.735675 7.522230 7.459402 7.782585 3.545657 3.877331 2.569508 7.636022 7.635294 6.715915 0.964771 1.563412 0.000000 2.724533 4.830353 4.004252 6.737600 6.535689 6.325355 5.935059 7.695692 7.183157 4.517822 4.307079 3.402058 2.695154 5.436222 5.882364 5.171816 5.259189 4.544723 4.897014 5.775706 6.139443 5.096668 4.171143 3.582759 4.842305 0.000000 3.126835 5.519138 4.908876 7.650455 7.473895 7.259186 6.876727 8.610454 8.104123 5.094427 4.921079 4.351891 3.605853 6.250013 6.749572 5.920683 6.172199 5.483349 5.754454 6.516086 6.953333 5.863405 4.838170 4.235801 5.394968 0.965067 0.000000 1.735988 4.078612 3.487567 6.277942 6.212977 6.279038 5.957644 7.226895 7.191486 3.781196 3.748684 3.104466 2.391016 4.709412 5.246635 4.366861 5.384294 4.550652 5.196971 5.289666 5.638140 4.740602 4.794483 4.250799 5.561923 0.989726 1.560427 0.000000 4.440158 3.172496 3.559218 6.428432 6.295727 6.379878 5.631114 7.122952 7.166822 2.769927 1.786744 3.371472 2.804900 4.632979 5.185551 5.129683 4.216891 3.599527 4.375105 7.298493 7.032821 6.862999 4.812778 5.144312 5.551677 4.466424 5.076175 4.290350 0.000000 4.249960 3.637364 3.540915 6.500990 6.264842 6.129262 5.356623 7.268282 6.914995 3.241530 2.319281 3.099212 2.420758 4.912293 5.404375 5.305251 3.890843 3.298194 3.845469 7.115305 6.944369 6.568769 3.984266 4.280360 4.703632 3.725452 4.334823 3.728845 0.987388 0.000000 4.960693 3.798769 4.477581 7.361921 7.250559 7.326479 6.554911 8.037803 8.096693 3.224732 2.301279 4.305799 3.666145 5.444960 6.056780 5.915410 5.071979 4.518859 5.165259 8.201332 7.956408 7.774741 5.434896 5.806028 6.083435 4.956071 5.427008 4.815618 0.964938 1.550035 0.000000 2.822420 3.687766 3.254461 4.175962 4.690357 5.776829 5.992158 4.926336 6.667660 4.153456 4.798767 3.815085 3.998229 2.803778 3.154734 1.843753 6.354707 5.464441 6.701085 2.721449 3.035171 3.024637 7.242147 6.714265 8.158792 4.807710 5.386053 3.967495 6.205697 6.166142 6.943227 0.000000 3.515077 4.238322 3.305872 3.593603 4.062568 5.124226 5.468294 4.346296 5.966597 4.807571 5.341890 3.785278 4.163594 2.971521 3.009427 2.127980 6.078541 5.268821 6.432303 1.742333 2.169868 2.140841 7.041122 6.481306 7.938541 5.052923 5.700523 4.338347 6.589320 6.486207 7.401089 0.989290 0.000000 3.409437 4.296940 4.159346 4.784409 5.401913 6.598941 6.876044 5.427931 7.458300 4.732851 5.482980 4.766625 4.920262 3.442456 3.795486 2.467644 7.297114 6.409888 7.661735 3.205927 3.559812 3.691723 8.195224 7.646293 9.105944 5.570519 6.053251 4.699176 6.997542 7.008797 7.687056 0.964880 1.564506 0.000000 4.436452 4.852711 4.147736 7.006873 6.617731 6.110552 5.352060 7.859916 6.853650 4.489171 3.731558 3.376939 2.669868 5.807122 6.187873 6.016337 3.955999 3.505583 3.500110 7.138049 7.148158 6.415949 2.836190 2.988949 3.440796 2.787674 3.314142 3.246334 2.731176 1.744143 3.113843 6.470054 6.670172 7.351923 0.000000 4.977854 5.299528 4.213510 6.765361 6.254493 5.513143 4.720726 7.599464 6.181228 5.090718 4.336297 3.324834 2.853602 5.965895 6.196628 6.216360 3.323786 3.057703 2.706539 6.977980 6.963378 6.186212 1.870550 2.158680 2.496769 3.153802 3.769584 3.706546 3.282387 2.338138 3.782325 6.693963 6.752047 7.618069 0.977350 0.000000 3.694095 4.674109 3.905415 6.818650 6.489515 6.079809 5.439799 7.722878 6.880620 4.306389 3.720273 3.146593 2.353817 5.547100 5.964516 5.601035 4.288857 3.703976 3.854427 6.587605 6.711699 5.867085 3.116880 2.947295 3.780045 1.808198 2.369872 2.329381 3.180402 2.259484 3.622839 5.808112 6.029078 6.665239 0.980598 1.548377 0.000000 4.924679 6.365677 4.605369 6.299734 5.754579 4.869108 4.570584 7.202479 5.497519 6.404800 6.071207 3.737003 3.666570 6.230713 6.234617 6.088431 4.331679 4.036438 3.712946 5.370610 5.728285 4.423560 2.732457 1.753569 3.224032 2.825429 3.392593 3.471659 5.846305 5.005806 6.536698 5.800783 5.536855 6.656237 3.719961 3.244966 3.186472 0.000000 4.084994 5.758985 4.235550 6.344203 5.918560 5.284261 4.946637 7.285052 6.019185 5.697112 5.397825 3.410344 3.125381 5.846299 5.998207 5.653072 4.529384 4.052823 3.990849 5.354703 5.733875 4.477117 3.061791 2.195604 3.657335 1.849203 2.443519 2.537424 5.286392 4.450028 5.929711 5.315553 5.208566 6.157724 3.195453 2.968528 2.479199 0.978738 0.000000 4.783208 6.028302 4.090400 5.429729 4.886564 4.064503 3.901882 6.321626 4.721120 6.209059 5.958886 3.300336 3.460550 5.614602 5.513720 5.461884 3.986158 3.654995 3.537953 4.469252 4.810015 3.504818 3.054666 2.162724 3.674532 3.190476 3.892324 3.593835 5.909154 5.171683 6.694171 5.197334 4.812999 6.060365 4.154475 3.670485 3.634315 0.979081 1.539798 0.000000 4.648887 5.333751 3.209855 3.703406 3.232180 2.815950 2.999686 4.581293 3.590407 5.783559 5.712305 2.754990 3.351248 4.369543 4.053605 4.217984 3.720541 3.279402 3.726100 2.795896 3.014873 1.836734 4.129886 3.508715 4.900141 4.129604 4.964763 4.098109 6.015708 5.525845 6.920981 4.111180 3.502461 4.966231 5.057113 4.651529 4.595601 2.800419 3.053992 1.842340 0.000000 5.422250 5.652718 3.448204 3.315724 2.644980 1.899387 2.216108 4.098979 2.621260 6.191581 6.059775 3.027676 3.782966 4.530651 4.036454 4.546193 3.300793 3.061883 3.414520 3.044688 3.010511 2.193594 4.138958 3.680847 4.870190 4.926525 5.797538 4.920982 6.236991 5.800489 7.171667 4.724039 4.046741 5.569532 5.431504 4.910645 5.124566 3.362793 3.764112 2.429602 0.976719 0.000000 0.982422 2.171274 2.788896 5.640238 5.873336 6.507570 6.224834 6.478325 7.469761 1.824304 2.288023 3.053759 2.466747 3.270276 4.103211 2.975445 5.680860 4.711677 5.861025 5.198275 5.295449 4.999149 6.089399 5.782050 6.977673 3.170303 3.664209 2.257488 3.684010 3.669584 4.195023 3.126931 3.843461 3.741011 4.224600 4.821230 3.658607 5.328564 4.517970 5.172312 4.933062 5.584176 0.000000 3.928019 4.406263 2.282148 3.494463 3.107889 2.925899 2.876506 4.432603 3.826926 4.832198 4.731512 1.779020 2.393178 3.631328 3.451604 3.561645 3.229884 2.588579 3.322174 2.997188 3.070338 2.171434 3.850243 3.342508 4.727606 3.591054 4.500487 3.459921 5.066647 4.623922 5.977276 3.707810 3.285825 4.637559 4.333192 4.032726 3.899829 2.861621 2.859301 2.066816 0.984317 1.528087 4.088009 0.000000 0.977310 3.083883 2.943764 5.172765 5.462923 6.176617 6.112291 6.038969 7.130816 3.133340 3.663775 3.235365 2.959304 3.241669 3.887732 2.559433 5.979106 5.025669 6.149443 4.038059 4.348623 3.914669 6.361057 5.854344 7.252738 3.269106 3.764966 2.319364 4.985906 4.839204 5.611596 1.852823 2.559635 2.484400 5.046598 5.453504 4.314011 5.004929 4.280914 4.682096 4.218878 4.981958 1.546178 3.580174 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1133,2.8438,1.3267;-.5602,2.6889,-1.6434;-.6409,.6294,-.8238;-3.3149,-1.0551,-1.3425;-2.6991,-1.8203,-1.2954;-1.5024,-3.1295,-.9691;-.6159,-2.9208,-1.3514;-4.0281,-1.3237,-1.9343;-1.7003,-4.0399,-1.2202;.2233,3.2284,-1.4482;.9845,2.6938,-1.7668;.1002,.0764,-.4911;.8044,.6949,-.2584;-2.1313,1.4868,-1.3445;-2.6021,.6355,-1.4593;-2.3856,1.7954,-.4506;.9036,-2.1775,-1.8543;.6477,-1.2994,-1.4992;1.64,-2.4383,-1.2668;-3.4292,-.5473,1.4418;-3.5813,-.6907,.4867;-2.5578,-.9756,1.5816;2.9584,-2.4164,.0353;2.5539,-2.2486,.9217;3.6752,-3.0459,.1794;2.0676,1.1043,2.087;2.5922,1.5734,2.7473;1.3339,1.7194,1.8361;2.3902,1.7408,-2.3221;2.7688,1.2252,-1.5699;3.0983,2.3334,-2.6023;-2.5924,2.0411,1.365;-2.9498,1.1271,1.4893;-3.2709,2.645,1.6904;3.4535,.3649,-.216;3.3441,-.6061,-.235;2.9945,.6481,.603;1.7366,-1.6875,2.3682;1.8491,-.7161,2.3273;.8007,-1.8237,2.1148;-.8816,-1.6972,1.3745;-1.1194,-2.4043,.744;.2078,3.0065,.3625;-.5398,-.9908,.7802;-.8037,2.5207,1.4262; 0.3107273 0.2660163 0.2167565 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.17D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 522 522 522 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22678808145 -1147.22678808 1 1.143309872511e+03 -5.660776748156e+03 1.895465694336e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT22688.900S Thu Jul 18 13:13:40 2024 -19.13036 -19.12913 -19.12897 -19.12750 -19.12713 -19.12638 -19.12015 -19.12007 -19.11977 -19.11552 -19.11492 -19.11453 -19.11339 -19.11335 -19.11261 -1.03178 -1.02322 -1.02151 -1.01940 -1.01578 -1.01465 -1.01227 -1.01104 -1.00537 -1.00260 -0.99777 -0.99650 -0.99323 -0.99142 -0.99013 -0.54612 -0.54264 -0.54043 -0.53795 -0.53638 -0.53496 -0.53254 -0.52911 -0.52739 -0.52394 -0.52344 -0.52098 -0.51919 -0.51692 -0.51647 -0.44544 -0.44149 -0.43953 -0.42498 -0.42097 -0.41424 -0.40251 -0.40076 -0.39725 -0.39415 -0.39121 -0.37994 -0.37609 -0.36971 -0.36337 -0.33221 -0.33100 -0.32811 -0.32753 -0.32626 -0.32560 -0.32286 -0.32139 -0.32065 -0.31823 -0.31750 -0.31620 -0.31433 -0.31377 -0.31234 -0.00110 0.02693 0.03265 0.04270 0.05754 0.06511 0.07002 0.07512 0.08358 0.09649 0.10068 0.10696 0.10877 0.11220 0.11785 0.12356 0.12573 0.13398 0.13631 0.13959 0.15074 0.15547 0.15745 0.16368 0.16630 0.16956 0.17510 0.17656 0.18086 0.18301 0.18677 0.18800 0.19601 0.19796 0.20648 0.20875 0.21129 0.21395 0.21555 0.21985 0.22534 0.22946 0.23060 0.23629 0.23993 0.24286 0.24516 0.25378 0.25604 0.25843 0.26032 0.26318 0.26472 0.26870 0.27013 0.27504 0.27983 0.28195 0.28686 0.28847 0.28989 0.29186 0.29209 0.29668 0.30378 0.30789 0.31246 0.32194 0.32735 0.33500 0.34241 0.35392 0.36281 0.37344 0.37882 0.39125 0.41623 0.41841 0.42122 0.43961 0.44142 0.45710 0.45995 0.47442 0.48881 0.49753 0.50951 0.51499 0.51910 0.52954 0.53242 0.54066 0.54284 0.54515 0.55160 0.55340 0.56075 0.56210 0.57270 0.57718 0.58771 0.59329 0.60207 0.60600 0.62193 0.63100 0.63474 0.63877 0.64671 0.64847 0.65824 0.66424 0.66912 0.67699 0.68554 0.69253 0.69797 0.70644 0.72014 0.75343 0.92485 0.93621 0.95392 0.96246 0.97220 0.97960 0.98395 0.99049 0.99413 1.00334 1.01285 1.01773 1.02523 1.03191 1.03388 1.03765 1.04669 1.05284 1.05531 1.05785 1.06118 1.06623 1.06913 1.07505 1.08277 1.08723 1.09048 1.09106 1.10092 1.10548 1.10807 1.11505 1.11854 1.12307 1.12496 1.13005 1.13754 1.15143 1.15793 1.16243 1.16740 1.18873 1.20772 1.22863 1.24621 1.25458 1.25744 1.26969 1.27489 1.27926 1.28378 1.29049 1.29602 1.30320 1.31203 1.31893 1.32479 1.33160 1.34334 1.34668 1.35125 1.35812 1.36759 1.37306 1.37449 1.38127 1.39850 1.40679 1.40751 1.42274 1.42548 1.44158 1.44514 1.45305 1.46980 1.47198 1.48205 1.48662 1.49525 1.50063 1.50266 1.51924 1.52890 1.54004 1.54972 1.56034 1.56860 1.57832 1.59378 1.59848 1.60508 1.60764 1.61502 1.62039 1.62860 1.64909 1.66301 1.67318 1.68077 1.69427 1.70491 1.70703 1.72079 1.72450 1.73305 1.73613 1.74995 1.76230 1.77173 1.78503 1.78934 1.79249 1.80612 1.82465 1.83209 1.83965 1.84592 1.85244 1.88566 1.91191 2.04460 2.04682 2.04922 2.05490 2.05824 2.06265 2.17701 2.19662 2.20198 2.21179 2.21616 2.24832 2.25520 2.27386 2.29268 2.31277 2.32478 2.32792 2.34360 2.34988 2.35730 2.36734 2.38616 2.39089 2.40609 2.41976 2.43653 2.45747 2.46571 2.50268 2.52818 2.55020 2.55412 2.56852 2.57941 2.61369 2.66010 2.66546 2.67539 2.68797 2.69701 2.70240 2.70821 2.72129 2.72690 2.72991 2.73905 2.76539 2.77491 2.78124 2.78909 2.80424 2.81758 2.82517 2.82800 2.83892 2.85631 2.88715 2.91305 2.94738 3.07623 3.08131 3.08764 3.08866 3.09446 3.09908 3.10283 3.10590 3.11023 3.11137 3.11577 3.12280 3.12643 3.12884 3.13219 3.13341 3.13631 3.14535 3.14850 3.15182 3.16087 3.16308 3.17043 3.17173 3.17784 3.18327 3.19066 3.19238 3.19720 3.22724 3.30295 3.30984 3.31389 3.31483 3.31647 3.32428 3.33548 3.34477 3.36078 3.36527 3.36918 3.37320 3.37992 3.38774 3.41547 3.68197 3.69075 3.70282 3.71523 3.71859 3.72451 3.72927 3.73582 3.74003 3.75126 3.75199 3.76267 3.78513 3.79436 3.82537 3.90935 3.91711 3.91906 3.92778 3.93493 3.93507 3.93790 3.94417 3.94999 3.95396 3.96215 3.96706 3.99365 3.99817 4.05328 5.00309 5.00946 5.01686 5.02155 5.02563 5.03862 5.04033 5.04270 5.04854 5.05493 5.06238 5.06925 5.08412 5.17226 5.21223 5.37761 5.39980 5.40510 5.42795 5.43154 5.44430 5.44612 5.45669 5.46454 5.48144 5.49051 5.49776 5.53470 5.54076 5.56357 5.65622 5.66988 5.67291 5.67804 5.67866 5.68895 5.69804 5.70211 5.70962 5.72249 5.73443 5.74219 5.77544 5.79335 5.80635 49.88564 49.89733 49.90166 49.90776 49.90975 49.91820 49.92403 49.92658 49.93589 49.94086 49.95145 49.95835 49.96399 49.96850 49.99402 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.797940 0.348768 0.401752 -0.749355 0.396560 -0.762921 0.400180 0.358634 0.357976 -0.778944 0.423804 -0.636144 0.288305 -0.781482 0.411449 0.387425 -0.741131 0.355613 0.376202 -0.725211 0.362201 0.364158 -0.771044 0.397948 0.353414 -0.798613 0.338482 0.441966 -0.769081 0.422108 0.324586 -0.810131 0.433275 0.347647 -0.780818 0.393257 0.402729 -0.755767 0.393697 0.374979 -0.741125 0.356932 0.410310 0.380275 0.395075 0.00000 -2.7889 -4.5591 -0.1781 5.3474 -83.3782 -98.3571 -119.9117 4.5123 14.5716 17.0677 17.1708 2.1919 -19.3627 4.5123 14.5716 17.0677 -27.5975 -157.9006 5.6898 -11.9388 -2.7526 -37.5555 -6.9793 27.6630 -8.6342 -47.6158 -2802.7571 -2352.3674 -1592.9455 -108.8794 213.4940 27.9857 166.5649 80.1376 110.1477 -555.4305 -656.1859 -704.3927 152.9985 -11.4479 137.5768 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF91 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2267881 RMSD=2.666e-09 Dipole=-0.2597156,-1.470637,1.4818537 Quadrupole=-11.6139608,-4.5271873,16.141148,12.6261946,-10.3871789,0.8966959 PG=C01 [X(H30O15)] 0 1.8287601396 2.3868547359 -0.9134532498 0 -0.9772341921 3.0500716603 0.0794878228 0 -0.5809233967 0.918395942 0.5473121009 0 -1.016478285 -0.0271247353 3.5759855072 0 -1.2156480724 -0.8914116361 3.1513718588 0 -1.3398677238 -2.4549935011 2.2611210319 0 -1.8017347624 -2.3488752912 1.3945174326 0 -1.5358968614 -0.0042848197 4.3888813398 0 -1.7343022993 -3.2251562036 2.6880549251 0 -0.7985931492 3.3610482846 -0.8229541071 0 -1.3278815394 2.7699568608 -1.4038034942 0 -0.4801441834 0.1660535853 -0.0767814578 0 -0.2375564906 0.5597888114 -0.9246098328 0 -0.690772266 2.1551655492 1.8457725223 0 -0.9004731187 1.4654953887 2.5091591716 0 0.274518533 2.2976501359 1.928805306 0 -2.3692752105 -1.8342346339 -0.1951870845 0 -1.8122470259 -1.0265550385 -0.1861887784 0 -1.9628201364 -2.3651642836 -0.9082491265 0 1.7980892008 -0.1524944771 3.2832664103 0 0.8674839747 -0.0414513324 3.5617140345 0 1.7173657403 -0.7685562848 2.5242678341 0 -0.8955654804 -2.9068577251 -2.3230431855 0 0.0569938256 -2.866289581 -2.0613822519 0 -0.9889957694 -3.6843365937 -2.8865866529 0 1.9253800648 0.1615747545 -2.4824891251 0 2.5793384957 0.3523140227 -3.1660901913 0 1.9150477958 0.9529986924 -1.8882682443 0 -2.266395647 1.7036286179 -2.4875889014 0 -1.6973802394 0.9650595009 -2.8126615397 0 -2.5263390544 2.1884566107 -3.2803545014 0 2.1127167479 2.161323474 1.8855748307 0 2.1050454007 1.3347367049 2.4290730301 0 2.6498922677 2.8001028941 2.369719977 0 -0.6602050697 -0.3005248213 -3.4164815772 0 -0.855252229 -1.1990711696 -3.08514462 0 0.2581937675 -0.1237260563 -3.1217658854 0 1.6922121112 -2.4947992572 -1.5484874331 0 1.8288825435 -1.5829359628 -1.8767468844 0 1.5603529579 -2.3775382408 -0.5854387308 0 1.121354134 -1.7483241505 1.0895497589 0 0.4059322601 -2.2306031813 1.547326336 0 0.9131179175 2.7416325574 -0.94318788 0 0.6349771777 -1.0097324999 0.6573470975 0 1.998639424 2.2421167821 0.0380331069 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8288,2.3869,-.9135;-.9772,3.0501,.0795;-.5809,.9184,.5473;-1.0165,-.0271,3.576;-1.2156,-.8914,3.1514;-1.3399,-2.455,2.2611;-1.8017,-2.3489,1.3945;-1.5359,-.0043,4.3889;-1.7343,-3.2252,2.6881;-.7986,3.361,-.823;-1.3279,2.77,-1.4038;-.4801,.1661,-.0768;-.2376,.5598,-.9246;-.6908,2.1552,1.8458;-.9005,1.4655,2.5092;.2745,2.2976,1.9288;-2.3693,-1.8342,-.1952;-1.8122,-1.0266,-.1862;-1.9628,-2.3652,-.9082;1.7981,-.1525,3.2833;.8675,-.0415,3.5617;1.7174,-.7686,2.5243;-.8956,-2.9069,-2.323;.057,-2.8663,-2.0614;-.989,-3.6843,-2.8866;1.9254,.1616,-2.4825;2.5793,.3523,-3.1661;1.915,.953,-1.8883;-2.2664,1.7036,-2.4876;-1.6974,.9651,-2.8127;-2.5263,2.1885,-3.2804;2.1127,2.1613,1.8856;2.105,1.3347,2.4291;2.6499,2.8001,2.3697;-.6602,-.3005,-3.4165;-.8553,-1.1991,-3.0851;.2582,-.1237,-3.1218;1.6922,-2.4948,-1.5485;1.8289,-1.5829,-1.8767;1.5604,-2.3775,-.5854;1.1214,-1.7483,1.0896;.4059,-2.2306,1.5473;.9131,2.7416,-.9432;.635,-1.0097,.6573;1.9986,2.2421,.038; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF91/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua/ CONF91 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1474.8124350074 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0517462299 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.049491 0.000000 3.177543 2.218099 0.000000 5.837614 4.657915 3.202590 0.000000 6.044688 5.002860 3.234101 0.983340 0.000000 6.600123 5.932686 3.859131 2.779927 1.803542 0.000000 6.397997 5.617627 3.589317 3.281152 2.356743 0.987717 0.000000 6.719614 5.311504 4.064599 0.964944 1.555951 3.251425 3.812347 0.000000 7.560486 6.837855 4.804382 3.395747 2.435165 0.964884 1.563859 3.647765 0.000000 2.803610 0.971092 2.809192 5.556785 5.835462 6.605364 6.206988 6.247585 7.522023 0.000000 3.217390 1.549700 2.791608 5.720047 5.845326 6.382157 5.852997 6.426110 7.269791 0.983322 0.000000 3.311045 2.930713 0.982684 3.696982 3.475654 3.615909 3.199405 4.591925 4.551652 3.296388 3.043018 0.000000 2.758253 2.785111 1.553401 4.605056 4.435794 4.522486 4.035509 5.498823 5.442187 2.858697 2.510633 0.965758 0.000000 3.743668 2.000670 1.796570 2.803946 3.355848 4.674121 4.660928 3.441637 5.544931 2.930509 3.368029 2.774373 3.228877 0.000000 4.473465 2.901737 2.061619 1.838339 2.463084 3.952825 4.074816 2.469286 4.767545 3.834903 4.146755 2.924434 3.612552 0.979643 0.000000 3.240688 2.356480 2.131349 3.128011 3.726309 5.030338 5.117274 3.824720 5.925640 3.139198 3.727874 3.022515 3.379994 0.979277 1.552384 0.000000 5.996416 5.086224 3.365484 4.395162 3.663226 2.734679 1.764686 5.005689 3.263577 5.463707 4.872764 2.753904 3.287496 4.785207 4.512104 5.345415 0.000000 5.043532 4.169738 2.415992 3.973168 3.393156 2.872787 2.060891 4.696027 3.619558 4.547970 4.016304 1.791308 2.354018 3.938263 3.782400 4.458490 0.981177 0.000000 6.079292 5.592118 3.848385 5.144935 4.383005 3.231261 2.308451 5.815119 3.704755 5.843989 5.197902 3.049054 3.395902 5.443907 5.242253 5.898847 0.977522 1.528371 0.000000 4.905272 5.312537 3.780470 2.832524 3.105802 4.024060 4.620627 3.515653 4.719461 5.995731 6.346735 4.072069 4.728364 3.685935 3.240273 3.187325 5.682853 5.082876 6.050549 0.000000 5.181491 5.008632 3.479340 1.884071 2.286974 3.519820 4.140734 2.542012 4.203397 5.794664 6.113919 3.885590 4.659368 3.193391 2.550379 2.913657 5.273044 4.711493 5.778480 0.977696 0.000000 4.667650 5.274442 3.469336 3.021545 3.001820 3.501427 4.019678 3.826828 4.239778 5.881120 6.101176 3.531006 4.181026 3.848069 3.441554 3.440640 5.023121 4.457724 5.279687 0.980881 1.525541 0.000000 6.118193 6.423693 4.792755 6.565518 5.842405 4.627758 3.866878 7.340632 5.090766 6.445643 5.766986 3.828975 3.795554 6.560872 6.516723 6.821599 2.801805 2.990316 1.853134 6.802426 6.778589 5.907298 0.000000 5.661486 6.376228 4.640697 6.402587 5.717741 4.561186 3.958009 7.234243 5.088682 6.406674 5.841024 3.663641 3.621743 6.406249 6.369533 6.529563 3.230264 3.224133 2.379179 6.241904 6.344747 5.309002 0.988677 0.000000 6.977992 7.358668 5.757024 7.425685 6.656481 5.304082 4.557615 8.171555 5.642956 7.343860 6.631093 4.793687 4.735675 7.522230 7.459402 7.782585 3.545657 3.877331 2.569508 7.636022 7.635294 6.715915 0.964771 1.563412 0.000000 2.724533 4.830353 4.004252 6.737600 6.535689 6.325355 5.935059 7.695692 7.183157 4.517822 4.307079 3.402058 2.695154 5.436222 5.882364 5.171816 5.259189 4.544723 4.897014 5.775706 6.139443 5.096668 4.171143 3.582759 4.842305 0.000000 3.126835 5.519138 4.908876 7.650455 7.473895 7.259186 6.876727 8.610454 8.104123 5.094427 4.921079 4.351891 3.605853 6.250013 6.749572 5.920683 6.172199 5.483349 5.754454 6.516086 6.953333 5.863405 4.838170 4.235801 5.394968 0.965067 0.000000 1.735988 4.078612 3.487567 6.277942 6.212977 6.279038 5.957644 7.226895 7.191486 3.781196 3.748684 3.104466 2.391016 4.709412 5.246635 4.366861 5.384294 4.550652 5.196971 5.289666 5.638140 4.740602 4.794483 4.250799 5.561923 0.989726 1.560427 0.000000 4.440158 3.172496 3.559218 6.428432 6.295727 6.379878 5.631114 7.122952 7.166822 2.769927 1.786744 3.371472 2.804900 4.632979 5.185551 5.129683 4.216891 3.599527 4.375105 7.298493 7.032821 6.862999 4.812778 5.144312 5.551677 4.466424 5.076175 4.290350 0.000000 4.249960 3.637364 3.540915 6.500990 6.264842 6.129262 5.356623 7.268282 6.914995 3.241530 2.319281 3.099212 2.420758 4.912293 5.404375 5.305251 3.890843 3.298194 3.845469 7.115305 6.944369 6.568769 3.984266 4.280360 4.703632 3.725452 4.334823 3.728845 0.987388 0.000000 4.960693 3.798769 4.477581 7.361921 7.250559 7.326479 6.554911 8.037803 8.096693 3.224732 2.301279 4.305799 3.666145 5.444960 6.056780 5.915410 5.071979 4.518859 5.165259 8.201332 7.956408 7.774741 5.434896 5.806028 6.083435 4.956071 5.427008 4.815618 0.964938 1.550035 0.000000 2.822420 3.687766 3.254461 4.175962 4.690357 5.776829 5.992158 4.926336 6.667660 4.153456 4.798767 3.815085 3.998229 2.803778 3.154734 1.843753 6.354707 5.464441 6.701085 2.721449 3.035171 3.024637 7.242147 6.714265 8.158792 4.807710 5.386053 3.967495 6.205697 6.166142 6.943227 0.000000 3.515077 4.238322 3.305872 3.593603 4.062568 5.124226 5.468294 4.346296 5.966597 4.807571 5.341890 3.785278 4.163594 2.971521 3.009427 2.127980 6.078541 5.268821 6.432303 1.742333 2.169868 2.140841 7.041122 6.481306 7.938541 5.052923 5.700523 4.338347 6.589320 6.486207 7.401089 0.989290 0.000000 3.409437 4.296940 4.159346 4.784409 5.401913 6.598941 6.876044 5.427931 7.458300 4.732851 5.482980 4.766625 4.920262 3.442456 3.795486 2.467644 7.297114 6.409888 7.661735 3.205927 3.559812 3.691723 8.195224 7.646293 9.105944 5.570519 6.053251 4.699176 6.997542 7.008797 7.687056 0.964880 1.564506 0.000000 4.436452 4.852711 4.147736 7.006873 6.617731 6.110552 5.352060 7.859916 6.853650 4.489171 3.731558 3.376939 2.669868 5.807122 6.187873 6.016337 3.955999 3.505583 3.500110 7.138049 7.148158 6.415949 2.836190 2.988949 3.440796 2.787674 3.314142 3.246334 2.731176 1.744143 3.113843 6.470054 6.670172 7.351923 0.000000 4.977854 5.299528 4.213510 6.765361 6.254493 5.513143 4.720726 7.599464 6.181228 5.090718 4.336297 3.324834 2.853602 5.965895 6.196628 6.216360 3.323786 3.057703 2.706539 6.977980 6.963378 6.186212 1.870550 2.158680 2.496769 3.153802 3.769584 3.706546 3.282387 2.338138 3.782325 6.693963 6.752047 7.618069 0.977350 0.000000 3.694095 4.674109 3.905415 6.818650 6.489515 6.079809 5.439799 7.722878 6.880620 4.306389 3.720273 3.146593 2.353817 5.547100 5.964516 5.601035 4.288857 3.703976 3.854427 6.587605 6.711699 5.867085 3.116880 2.947295 3.780045 1.808198 2.369872 2.329381 3.180402 2.259484 3.622839 5.808112 6.029078 6.665239 0.980598 1.548377 0.000000 4.924679 6.365677 4.605369 6.299734 5.754579 4.869108 4.570584 7.202479 5.497519 6.404800 6.071207 3.737003 3.666570 6.230713 6.234617 6.088431 4.331679 4.036438 3.712946 5.370610 5.728285 4.423560 2.732457 1.753569 3.224032 2.825429 3.392593 3.471659 5.846305 5.005806 6.536698 5.800783 5.536855 6.656237 3.719961 3.244966 3.186472 0.000000 4.084994 5.758985 4.235550 6.344203 5.918560 5.284261 4.946637 7.285052 6.019185 5.697112 5.397825 3.410344 3.125381 5.846299 5.998207 5.653072 4.529384 4.052823 3.990849 5.354703 5.733875 4.477117 3.061791 2.195604 3.657335 1.849203 2.443519 2.537424 5.286392 4.450028 5.929711 5.315553 5.208566 6.157724 3.195453 2.968528 2.479199 0.978738 0.000000 4.783208 6.028302 4.090400 5.429729 4.886564 4.064503 3.901882 6.321626 4.721120 6.209059 5.958886 3.300336 3.460550 5.614602 5.513720 5.461884 3.986158 3.654995 3.537953 4.469252 4.810015 3.504818 3.054666 2.162724 3.674532 3.190476 3.892324 3.593835 5.909154 5.171683 6.694171 5.197334 4.812999 6.060365 4.154475 3.670485 3.634315 0.979081 1.539798 0.000000 4.648887 5.333751 3.209855 3.703406 3.232180 2.815950 2.999686 4.581293 3.590407 5.783559 5.712305 2.754990 3.351248 4.369543 4.053605 4.217984 3.720541 3.279402 3.726100 2.795896 3.014873 1.836734 4.129886 3.508715 4.900141 4.129604 4.964763 4.098109 6.015708 5.525845 6.920981 4.111180 3.502461 4.966231 5.057113 4.651529 4.595601 2.800419 3.053992 1.842340 0.000000 5.422250 5.652718 3.448204 3.315724 2.644980 1.899387 2.216108 4.098979 2.621260 6.191581 6.059775 3.027676 3.782966 4.530651 4.036454 4.546193 3.300793 3.061883 3.414520 3.044688 3.010511 2.193594 4.138958 3.680847 4.870190 4.926525 5.797538 4.920982 6.236991 5.800489 7.171667 4.724039 4.046741 5.569532 5.431504 4.910645 5.124566 3.362793 3.764112 2.429602 0.976719 0.000000 0.982422 2.171274 2.788896 5.640238 5.873336 6.507570 6.224834 6.478325 7.469761 1.824304 2.288023 3.053759 2.466747 3.270276 4.103211 2.975445 5.680860 4.711677 5.861025 5.198275 5.295449 4.999149 6.089399 5.782050 6.977673 3.170303 3.664209 2.257488 3.684010 3.669584 4.195023 3.126931 3.843461 3.741011 4.224600 4.821230 3.658607 5.328564 4.517970 5.172312 4.933062 5.584176 0.000000 3.928019 4.406263 2.282148 3.494463 3.107889 2.925899 2.876506 4.432603 3.826926 4.832198 4.731512 1.779020 2.393178 3.631328 3.451604 3.561645 3.229884 2.588579 3.322174 2.997188 3.070338 2.171434 3.850243 3.342508 4.727606 3.591054 4.500487 3.459921 5.066647 4.623922 5.977276 3.707810 3.285825 4.637559 4.333192 4.032726 3.899829 2.861621 2.859301 2.066816 0.984317 1.528087 4.088009 0.000000 0.977310 3.083883 2.943764 5.172765 5.462923 6.176617 6.112291 6.038969 7.130816 3.133340 3.663775 3.235365 2.959304 3.241669 3.887732 2.559433 5.979106 5.025669 6.149443 4.038059 4.348623 3.914669 6.361057 5.854344 7.252738 3.269106 3.764966 2.319364 4.985906 4.839204 5.611596 1.852823 2.559635 2.484400 5.046598 5.453504 4.314011 5.004929 4.280914 4.682096 4.218878 4.981958 1.546178 3.580174 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1133,2.8438,1.3267;-.5602,2.6889,-1.6434;-.6409,.6294,-.8238;-3.3149,-1.0551,-1.3425;-2.6991,-1.8203,-1.2954;-1.5024,-3.1295,-.9691;-.6159,-2.9208,-1.3514;-4.0281,-1.3237,-1.9343;-1.7003,-4.0399,-1.2202;.2233,3.2284,-1.4482;.9845,2.6938,-1.7668;.1002,.0764,-.4911;.8044,.6949,-.2584;-2.1313,1.4868,-1.3445;-2.6021,.6355,-1.4593;-2.3856,1.7954,-.4506;.9036,-2.1775,-1.8543;.6477,-1.2994,-1.4992;1.64,-2.4383,-1.2668;-3.4292,-.5473,1.4418;-3.5813,-.6907,.4867;-2.5578,-.9756,1.5816;2.9584,-2.4164,.0353;2.5539,-2.2486,.9217;3.6752,-3.0459,.1794;2.0676,1.1043,2.087;2.5922,1.5734,2.7473;1.3339,1.7194,1.8361;2.3902,1.7408,-2.3221;2.7688,1.2252,-1.5699;3.0983,2.3334,-2.6023;-2.5924,2.0411,1.365;-2.9498,1.1271,1.4893;-3.2709,2.645,1.6904;3.4535,.3649,-.216;3.3441,-.6061,-.235;2.9945,.6481,.603;1.7366,-1.6875,2.3682;1.8491,-.7161,2.3273;.8007,-1.8237,2.1148;-.8816,-1.6972,1.3745;-1.1194,-2.4043,.744;.2078,3.0065,.3625;-.5398,-.9908,.7802;-.8037,2.5207,1.4262; 0.3107273 0.2660163 0.2167565 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 6.66D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 934 934 934 934 934 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23851486949 -1147.26629592767 -0.027781058178 -1147.26640411372 -0.000108186049 -1147.26642260330 -0.000018489581 -1147.26643241273 -0.000009809432 -1147.26643250064 -0.000000087913 -1147.26643250953 -0.000000008886 -1147.26643251047 -0.000000000947 -1147.26643251 8 1.143203908866e+03 -5.661116017376e+03 1.895871282771e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT4049S Thu Jul 18 13:17:56 2024 -19.13020 -19.12869 -19.12867 -19.12731 -19.12680 -19.12606 -19.12000 -19.11990 -19.11960 -19.11542 -19.11477 -19.11449 -19.11325 -19.11324 -19.11268 -1.03083 -1.02237 -1.02058 -1.01848 -1.01486 -1.01374 -1.01136 -1.01007 -1.00436 -1.00158 -0.99675 -0.99553 -0.99223 -0.99041 -0.98913 -0.54512 -0.54160 -0.53934 -0.53693 -0.53540 -0.53395 -0.53149 -0.52810 -0.52632 -0.52295 -0.52246 -0.52001 -0.51820 -0.51586 -0.51545 -0.44548 -0.44149 -0.43955 -0.42501 -0.42107 -0.41423 -0.40257 -0.40080 -0.39743 -0.39416 -0.39127 -0.38011 -0.37618 -0.36981 -0.36359 -0.33246 -0.33121 -0.32841 -0.32780 -0.32651 -0.32588 -0.32302 -0.32167 -0.32077 -0.31850 -0.31776 -0.31639 -0.31456 -0.31401 -0.31258 -0.00206 0.02536 0.03103 0.04115 0.05562 0.06341 0.06865 0.07363 0.08225 0.09500 0.09920 0.10522 0.10784 0.11115 0.11646 0.12229 0.12423 0.13225 0.13487 0.13818 0.14924 0.15373 0.15552 0.16140 0.16312 0.16719 0.17305 0.17421 0.17798 0.17976 0.18463 0.18514 0.19311 0.19454 0.20264 0.20590 0.20655 0.21041 0.21179 0.21513 0.22069 0.22516 0.22781 0.23175 0.23563 0.23818 0.24053 0.24996 0.25140 0.25535 0.25617 0.25830 0.26090 0.26552 0.26646 0.27154 0.27612 0.27807 0.28378 0.28575 0.28699 0.28717 0.28968 0.29364 0.29676 0.30349 0.30549 0.30742 0.32066 0.32849 0.32942 0.34300 0.35018 0.36203 0.36945 0.37941 0.39681 0.39762 0.40710 0.41938 0.42099 0.43588 0.44177 0.45170 0.45554 0.46667 0.48381 0.48991 0.49238 0.49890 0.50131 0.50486 0.50715 0.51473 0.51613 0.52125 0.52451 0.52665 0.53308 0.53690 0.54680 0.54799 0.55145 0.55668 0.56748 0.56820 0.57654 0.57972 0.58837 0.59205 0.59708 0.60510 0.60693 0.61533 0.62028 0.62250 0.62942 0.63408 0.64274 0.64572 0.65761 0.66130 0.67016 0.68167 0.68571 0.69018 0.69854 0.70320 0.71493 0.71738 0.72805 0.73069 0.73423 0.73504 0.74783 0.75367 0.75632 0.76451 0.77002 0.77711 0.78265 0.78644 0.79273 0.79739 0.81233 0.82411 0.82600 0.82813 0.83560 0.84215 0.84409 0.85052 0.85394 0.85895 0.86303 0.86484 0.87017 0.87400 0.88430 0.88825 0.89178 0.89470 0.89980 0.90754 0.91108 0.91565 0.92309 0.92733 0.92918 0.93798 0.93877 0.94293 0.95418 0.95908 0.96549 0.96845 0.97196 0.97652 0.97765 0.98197 0.99080 0.99526 1.00116 1.00430 1.00884 1.01103 1.01780 1.02334 1.02809 1.02964 1.03531 1.03796 1.04340 1.04755 1.04987 1.06025 1.06265 1.06778 1.06889 1.07371 1.07809 1.08288 1.08618 1.08911 1.09961 1.10238 1.10827 1.11129 1.11983 1.12190 1.12562 1.12986 1.13505 1.13764 1.14630 1.15388 1.15899 1.16448 1.16864 1.17145 1.17981 1.18462 1.18690 1.19586 1.19836 1.20924 1.21036 1.21409 1.22249 1.22636 1.23361 1.24122 1.24784 1.25339 1.25397 1.26130 1.27432 1.28293 1.28610 1.29058 1.29597 1.30003 1.30656 1.31585 1.31889 1.32772 1.33142 1.34887 1.36141 1.36430 1.37239 1.37565 1.39143 1.39433 1.39907 1.40407 1.40911 1.41590 1.42369 1.43335 1.43698 1.44037 1.44440 1.44985 1.45767 1.46508 1.47997 1.48393 1.48844 1.49720 1.50288 1.51522 1.53309 1.53490 1.54183 1.54543 1.55344 1.56008 1.56513 1.57374 1.58220 1.58355 1.59226 1.59603 1.60459 1.61757 1.62309 1.63372 1.63903 1.64960 1.65942 1.66623 1.67397 1.69230 1.69791 1.70575 1.71628 1.72523 1.73831 1.75382 1.75651 1.76255 1.79122 1.80580 1.82123 1.84051 1.85408 1.86389 1.87125 1.88702 1.89706 1.90810 1.94692 1.96478 1.98656 2.00493 2.01265 2.03368 2.06930 2.07830 2.08694 2.09506 2.09936 2.11631 2.12185 2.14360 2.16439 2.17547 2.17775 2.20553 2.21345 2.22349 2.23270 2.24503 2.26590 2.27784 2.28738 2.29316 2.30824 2.31672 2.32886 2.36487 2.37101 2.39705 2.41531 2.70869 2.72018 2.72933 2.73985 2.74930 2.75693 2.76424 2.77569 2.78484 2.78990 2.80366 2.81069 2.81142 2.82731 2.84261 2.84638 2.85482 2.87033 2.87255 2.89270 2.89948 2.91148 2.91586 2.93830 2.94847 2.99385 3.01310 3.02933 3.06048 3.11248 3.12709 3.13966 3.16002 3.16556 3.18049 3.18695 3.19158 3.19617 3.21636 3.21969 3.23299 3.24501 3.24715 3.25596 3.25968 3.27293 3.27918 3.28670 3.29626 3.30809 3.31595 3.32503 3.33313 3.33813 3.34846 3.35412 3.36279 3.37307 3.38526 3.39111 3.39541 3.39936 3.40767 3.41607 3.41952 3.42439 3.42770 3.42965 3.43472 3.43883 3.44961 3.45655 3.46139 3.46926 3.47983 3.48443 3.48959 3.49238 3.49807 3.50388 3.50846 3.51475 3.51857 3.52296 3.52946 3.53931 3.54393 3.54896 3.55777 3.56571 3.56934 3.58026 3.58947 3.59402 3.59655 3.60447 3.61918 3.63208 3.63972 3.64656 3.65237 3.65992 3.68211 3.74036 3.77790 3.79801 3.80990 3.82805 3.83685 3.84295 3.86260 3.88267 3.93392 3.96155 3.98733 3.99103 4.00128 4.01050 4.01417 4.02834 4.03500 4.04511 4.05358 4.05933 4.06330 4.07898 4.10478 4.11701 4.12431 4.14133 4.14711 4.15447 4.16155 4.16236 4.17105 4.17582 4.18428 4.20169 4.21272 4.21515 4.22347 4.22766 4.24803 4.26170 4.26687 4.28207 4.28732 4.31754 4.31884 4.33306 4.34024 4.34896 4.35421 4.36342 4.37080 4.37837 4.38282 4.39072 4.39515 4.40426 4.41576 4.42722 4.43812 4.44936 4.50079 4.64214 4.64738 4.64833 4.65281 4.65638 4.66250 4.72055 4.73014 4.73892 4.74097 4.75076 4.77164 4.77881 4.80955 4.82251 4.82930 4.85414 4.86607 4.86889 4.88244 4.88454 4.88972 4.89737 4.90836 4.90990 4.91510 4.91995 4.93466 4.95293 4.98029 5.02735 5.03800 5.04135 5.04231 5.04953 5.08187 5.08378 5.13007 5.13711 5.14630 5.15909 5.16841 5.17438 5.18351 5.19233 5.19950 5.20343 5.21617 5.21902 5.22469 5.22857 5.23289 5.24508 5.25027 5.26643 5.27427 5.28011 5.28989 5.29188 5.29498 5.30186 5.30867 5.30949 5.32274 5.32406 5.32823 5.32990 5.33880 5.34520 5.35259 5.36254 5.36650 5.36994 5.37638 5.38009 5.38902 5.39786 5.39969 5.40630 5.40679 5.41536 5.42012 5.42505 5.43020 5.43543 5.44087 5.45046 5.45246 5.45739 5.47107 5.47337 5.47516 5.48088 5.48456 5.48746 5.49447 5.50188 5.50979 5.51666 5.52841 5.55242 5.55788 5.56313 5.57107 5.57521 5.57957 5.58396 5.58844 5.59009 5.59487 5.59757 5.60147 5.60838 5.61075 5.61211 5.62081 5.62328 5.62943 5.63327 5.63907 5.64780 5.65259 5.66849 5.67600 5.67746 5.69367 5.69498 5.70358 5.73377 5.73697 5.74551 5.75293 5.76089 5.76897 5.77824 5.79251 5.81243 5.83242 5.84362 5.85707 5.86854 5.89450 5.90101 5.91447 5.93625 5.94168 5.95864 5.96108 5.99182 6.00855 6.95211 6.95516 6.96270 6.96665 6.97539 6.98112 6.99001 7.00363 7.00757 7.01092 7.01539 7.01935 7.02492 7.03008 7.03840 7.04920 7.05769 7.06273 7.07253 7.07628 7.08703 7.08994 7.10429 7.10806 7.11317 7.12041 7.14041 7.14719 7.15510 7.20527 14.36909 14.37310 14.37918 14.38119 14.38257 14.38650 14.38860 14.39061 14.39231 14.39420 14.39627 14.40061 14.40369 14.40639 14.40729 14.40850 14.41027 14.41395 14.42390 14.42591 14.43135 14.43318 14.43429 14.43827 14.44265 14.44467 14.45601 14.45783 14.46141 14.46456 14.46924 14.47486 14.48086 14.48821 14.49423 14.49441 14.50315 14.50979 14.51662 14.52012 14.52641 14.53451 14.54139 14.54938 14.56605 14.66532 14.66940 14.67275 14.67699 14.67897 14.68673 14.68903 14.69062 14.69424 14.69704 14.70298 14.71220 14.73293 14.74151 14.76895 15.06127 15.06544 15.06809 15.07088 15.07325 15.07501 15.08147 15.08407 15.08550 15.08739 15.09349 15.09515 15.10028 15.10629 15.12853 50.01585 50.02078 50.02630 50.02847 50.03807 50.05305 50.05450 50.06400 50.06739 50.07662 50.08120 50.08584 50.10558 50.12695 50.14346 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.869428 0.328239 0.522771 -0.722707 0.428256 -0.729843 0.446978 0.315570 0.312416 -0.787327 0.465714 -0.736444 0.328482 -0.866026 0.417151 0.421373 -0.879526 0.444657 0.384457 -0.787540 0.375044 0.384242 -0.758755 0.451887 0.312739 -0.819303 0.299988 0.504544 -0.845529 0.510134 0.304517 -0.808365 0.491633 0.295435 -0.862765 0.416907 0.459538 -0.830390 0.425821 0.405591 -0.818741 0.327389 0.440405 0.478029 0.422778 -0.00000 -2.7409 -4.4181 -0.1674 5.2020 -82.7596 -97.1047 -118.2478 4.3691 14.1685 16.6449 16.6111 2.2660 -18.8771 4.3691 14.1685 16.6449 -27.5389 -152.5615 5.8462 -11.2011 -3.2381 -36.1974 -6.6763 26.6242 -8.4270 -46.2496 -2781.4866 -2327.1331 -1576.9009 -106.7089 206.3954 27.3406 162.2825 79.2519 106.6146 -555.4660 -649.0023 -694.6092 149.7288 -11.4569 133.7880 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF91 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2664325 RMSD=5.919e-09 Dipole=-0.2474305,-1.422586,1.4503865 Quadrupole=-11.310094,-4.3261285,15.6362224,12.3368113,-10.116571,0.8469834 PG=C01 [X(H30O15)] 0 1.8287601396 2.3868547359 -0.9134532498 0 -0.9772341921 3.0500716603 0.0794878228 0 -0.5809233967 0.918395942 0.5473121009 0 -1.016478285 -0.0271247353 3.5759855072 0 -1.2156480724 -0.8914116361 3.1513718588 0 -1.3398677238 -2.4549935011 2.2611210319 0 -1.8017347624 -2.3488752912 1.3945174326 0 -1.5358968614 -0.0042848197 4.3888813398 0 -1.7343022993 -3.2251562036 2.6880549251 0 -0.7985931492 3.3610482846 -0.8229541071 0 -1.3278815394 2.7699568608 -1.4038034942 0 -0.4801441834 0.1660535853 -0.0767814578 0 -0.2375564906 0.5597888114 -0.9246098328 0 -0.690772266 2.1551655492 1.8457725223 0 -0.9004731187 1.4654953887 2.5091591716 0 0.274518533 2.2976501359 1.928805306 0 -2.3692752105 -1.8342346339 -0.1951870845 0 -1.8122470259 -1.0265550385 -0.1861887784 0 -1.9628201364 -2.3651642836 -0.9082491265 0 1.7980892008 -0.1524944771 3.2832664103 0 0.8674839747 -0.0414513324 3.5617140345 0 1.7173657403 -0.7685562848 2.5242678341 0 -0.8955654804 -2.9068577251 -2.3230431855 0 0.0569938256 -2.866289581 -2.0613822519 0 -0.9889957694 -3.6843365937 -2.8865866529 0 1.9253800648 0.1615747545 -2.4824891251 0 2.5793384957 0.3523140227 -3.1660901913 0 1.9150477958 0.9529986924 -1.8882682443 0 -2.266395647 1.7036286179 -2.4875889014 0 -1.6973802394 0.9650595009 -2.8126615397 0 -2.5263390544 2.1884566107 -3.2803545014 0 2.1127167479 2.161323474 1.8855748307 0 2.1050454007 1.3347367049 2.4290730301 0 2.6498922677 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