Gaussian 16 GINC-GUADALIX LAMSABHI Optimization 15-agua/ CONF84 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:-.0747,-3.3458,-1.33;-2.5967,2.1046,1.8433;.3425,1.733,-.9797;-.1312,-1.1835,2.9578;.1157,-.2302,3.0931;-.1022,4.5049,.8003;-.7151,3.8078,1.0794;.2217,-1.6698,3.7091;.4848,4.0593,.1845;-1.684,2.2475,1.5746;-1.515,1.6195,.8344;1.1669,2.2187,-1.1971;1.652,1.5903,-1.764;-.9301,.6462,-.4307;-.3693,-.1043,-.1287;-1.5081,.2745,-1.1378;.6882,-1.4159,.3965;1.6323,-1.1567,.2969;.4976,-1.4419,1.3586;2.4166,1.8031,1.1708;1.9555,2.0295,.326;3.0202,2.5341,1.336;-2.7252,-2.6561,-.546;-3.529,-3.1839,-.5242;-2.6787,-2.2017,.3266;-2.6639,-1.3047,1.8251;-2.7337,-.3972,1.5145;-1.7981,-1.3311,2.2776;-2.3738,-.585,-2.3764;-2.6075,-1.3402,-1.8013;-1.5692,-.8818,-2.8375;3.2532,-.6066,-.0535;3.0564,-.3938,-.9854;3.1425,.2424,.411;2.3235,.0734,-2.6027;2.8789,.1661,-3.3826;1.5741,-.5031,-2.8729;.182,-1.4968,-3.2673;.1203,-2.2337,-2.6076;.2691,-1.9256,-4.1248;.4511,1.4021,3.136;1.1697,1.5494,2.4901;-1.03,-3.2958,-1.1545;-.3441,1.7482,2.6848;.2944,-2.7535,-.6388; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372092/Gau-1221329.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372092/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF84/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/ CONF84 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 1 1 1 2 3 3 4 4 4 4 5 6 6 7 10 11 12 12 13 14 14 15 16 17 17 17 18 20 20 20 20 23 23 23 23 25 26 26 29 29 31 32 32 33 35 35 37 38 38 41 41 39 43 45 10 12 14 5 8 19 28 41 7 9 10 11 14 13 21 35 15 16 17 29 18 19 45 32 21 22 34 42 24 25 30 43 26 27 28 30 31 38 33 34 35 36 37 38 39 40 42 44 1.7051 0.9726 0.9822 0.9621 0.9812 1.7613 0.994 0.962 1.7376 1.8064 1.667 0.9693 0.9604 1.9022 0.9854 1.7 0.9755 1.7256 1.8588 0.9844 0.986 1.7647 1.7385 0.9841 0.9812 1.7367 1.7472 0.9887 0.9623 1.8815 1.8329 0.9618 0.9849 1.8224 1.9114 1.7465 0.9617 0.9773 0.9775 0.9736 1.9052 0.9759 0.9741 1.836 0.9619 0.9834 1.7553 0.991 0.9627 0.9773 0.9776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 43 5 5 5 8 8 19 7 2 2 7 3 3 13 3 3 3 11 11 15 15 15 15 18 18 19 21 21 21 22 22 34 24 24 24 25 25 30 25 25 27 16 16 30 29 18 18 33 20 13 13 13 33 33 36 31 31 31 37 37 39 5 5 42 1 1 1 1 4 4 4 4 4 4 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 31 32 32 32 34 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 43 45 45 8 19 28 19 28 28 9 7 11 11 13 21 21 11 15 16 15 16 16 18 19 45 19 45 45 22 34 42 34 42 42 25 30 43 30 43 43 27 28 28 30 31 31 38 33 34 34 32 33 36 37 36 37 37 37 39 40 39 40 40 42 44 44 23 102.3547 95.216 102.1878 106.6987 100.2579 111.0267 120.7222 126.2431 88.5826 103.7341 132.6705 106.1327 103.8724 103.1622 97.7078 102.4193 97.3087 98.8855 115.6343 113.8424 123.2157 105.4652 110.4305 101.2588 105.0193 107.0057 111.1013 121.3397 105.3768 91.4277 109.2382 117.224 114.0933 115.9978 105.819 117.7656 124.3807 105.9097 113.2354 88.0001 101.9472 113.0087 103.8463 94.6986 94.3904 103.9306 164.752 94.1925 94.2046 104.0278 163.6173 87.3888 119.721 109.0931 120.5507 113.3944 105.8791 119.7082 91.8728 115.3366 108.7056 112.3687 105.5041 106.1753 99.8527 103.8696 161.0542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 12 4 6 10 12 14 14 17 4 12 23 4 23 32 35 1 20 1 12 4 6 10 12 14 14 17 4 12 23 4 23 32 35 1 20 1 3 5 7 11 13 15 16 18 19 21 25 28 30 33 37 39 42 45 3 5 7 11 13 15 16 18 19 21 25 28 30 33 37 39 42 45 14 41 10 14 35 17 29 32 17 20 26 26 29 35 38 38 41 17 14 41 10 14 35 17 29 32 17 20 26 26 29 35 38 38 41 17 6 13 3 4 4 13 1 3 6 1 3 1 2 1 2 2 1 23 6 13 3 4 4 13 1 3 6 1 3 1 2 1 2 2 1 23 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 184.0688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.4017 172.6163 178.8984 166.4197 177.9849 171.6468 174.6727 168.7531 173.3764 178.5843 177.9977 173.7965 173.4979 176.4689 172.2934 176.7498 171.034 190.4923 175.5975 174.3457 190.6011 174.4048 179.4596 181.1947 184.0227 188.9423 177.4892 176.1361 187.9972 169.8072 169.4788 180.5312 179.931 183.4089 191.5093 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 39 39 39 43 43 43 43 43 43 45 45 45 39 45 5 5 5 8 8 8 28 28 28 5 5 8 8 19 19 8 8 19 19 28 28 9 9 2 2 2 7 7 7 13 13 13 21 21 21 3 3 3 13 13 13 3 3 3 21 21 21 3 3 3 11 11 11 16 16 16 3 3 11 11 15 15 15 15 19 19 45 45 21 22 42 21 21 22 22 34 34 24 24 30 30 43 43 24 24 25 25 43 43 24 25 30 16 30 29 29 29 18 18 18 34 34 34 18 33 13 13 13 33 33 33 36 36 36 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 4 4 4 4 4 4 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 31 31 31 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 17 17 17 17 17 17 38 38 38 38 38 38 43 43 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 41 41 41 41 41 41 10 10 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 35 35 35 35 35 35 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 32 32 32 32 32 32 34 34 34 41 41 41 41 41 41 26 26 26 26 26 26 29 29 29 29 29 29 43 43 43 31 31 38 38 38 35 35 35 35 35 35 34 34 38 38 38 38 38 38 38 38 38 15 18 19 15 18 19 31 37 40 31 37 40 23 23 15 18 45 15 18 45 15 18 45 25 27 25 27 25 27 42 44 42 44 42 44 2 11 3 15 16 3 15 16 11 15 16 11 15 16 22 34 42 22 34 42 33 36 37 33 36 37 18 19 45 18 19 45 18 19 45 30 31 30 31 30 31 33 34 33 34 33 34 32 32 32 5 44 5 44 5 44 27 28 27 28 27 28 16 31 16 31 16 31 1 1 1 38 38 37 39 40 13 36 37 13 36 37 20 20 31 39 40 31 39 40 31 39 40 49.7882 -67.6305 160.5004 -52.5248 -169.9434 58.1874 13.4397 134.1851 -103.0183 -89.6291 31.1163 153.9129 -75.26 22.9337 -57.739 55.1807 -167.5392 -174.9773 -62.0577 75.2225 52.861 165.7806 -56.9392 123.9266 16.961 -104.0151 149.0193 24.097 -82.8687 104.6698 -148.5845 -22.2888 84.4569 -113.1575 -6.4118 -148.1129 -19.6615 155.6522 -103.0173 29.3639 11.6699 113.0005 -114.6183 166.4518 51.4428 -58.9748 63.4103 -51.5987 -162.0164 -151.6189 90.5018 -26.175 103.6195 -14.2597 -130.9366 -91.1928 144.5223 21.8081 7.4393 -116.8457 120.4402 3.6944 116.6724 -115.9633 -97.8312 15.1468 142.5111 123.2142 -123.8079 3.5565 154.3665 50.2775 -81.8835 174.0275 49.1231 -54.9659 -52.8667 51.3483 -162.3807 -58.1657 60.7833 164.9983 -50.6558 -158.7822 61.6073 91.7807 -11.8223 -150.9054 105.4916 -8.7634 -112.3665 -115.9817 133.4606 8.6132 -101.9444 102.9266 -7.6311 144.5529 -121.3896 25.9126 119.9702 -87.004 7.0535 -168.494 -37.7098 68.7599 36.3399 -59.6117 -63.5742 49.2616 157.4051 79.9661 -157.2431 -28.4695 -13.7873 109.0035 -122.2229 -28.1097 67.2798 0.4932 -102.1852 140.9524 94.8147 -7.8636 -124.726 -129.78 127.5416 10.6792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1475.7323566824 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= 7.67D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00160 0.00181 0.00193 0.00248 0.00323 0.00360 0.00400 0.00435 0.00551 0.00570 0.00616 0.00684 0.00741 0.00806 0.00886 0.00925 0.01008 0.01060 0.01109 0.01202 0.01275 0.01411 0.01477 0.01614 0.01799 0.01880 0.02081 0.02168 0.02255 0.02376 0.02541 0.02701 0.02769 0.02968 0.03126 0.03252 0.03382 0.03629 0.03678 0.03699 0.03744 0.03889 0.04039 0.04100 0.04264 0.04352 0.04465 0.04512 0.04576 0.04672 0.04773 0.04962 0.05027 0.05106 0.05116 0.05245 0.05390 0.05459 0.05521 0.05626 0.05646 0.05691 0.05865 0.05875 0.05978 0.06055 0.06147 0.06226 0.06401 0.06443 0.06648 0.06670 0.06710 0.06759 0.06874 0.07201 0.07329 0.07446 0.07531 0.07666 0.07854 0.08084 0.08211 0.08322 0.08655 0.08754 0.09094 0.09537 0.09603 0.10506 0.11133 0.11718 0.12701 0.13173 0.13658 0.17736 0.25818 0.38923 0.39121 0.40501 0.42908 0.43189 0.44418 0.45073 0.46292 0.46691 0.47710 0.47793 0.48336 0.49532 0.49981 0.50000 0.50267 0.50761 0.50974 0.51481 0.51990 0.52735 0.53650 0.54802 0.54937 0.55001 0.55062 0.55446 0.55635 0.56295 0.58088 0.71997 -7.03340075e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3.29036 1.84706 1.85838 1.82367 1.85598 3.40613 1.87154 1.82303 3.39205 3.55318 3.27355 1.84450 1.83528 3.53882 1.85582 3.36008 1.85077 3.34369 3.47502 1.86620 1.86269 3.32929 3.35942 1.85959 1.85262 3.32176 3.37282 1.86637 1.82419 3.51106 3.45929 1.82335 1.86074 3.52430 3.51421 3.40174 1.84086 1.84672 1.84788 1.84791 3.52703 1.85008 1.84716 3.46950 1.82363 1.86170 3.35915 1.87248 1.82479 1.85252 1.85014 1.82605 1.67695 1.80086 1.86019 1.71273 1.88513 2.14322 2.28278 1.48936 1.79861 2.19807 1.85072 1.79600 1.81522 1.75267 1.79989 1.51919 1.63068 1.89345 2.12022 2.25436 1.84971 1.94673 1.76566 1.71307 1.87798 2.01244 2.12006 1.84459 1.58718 1.84203 2.10800 1.97961 2.02074 1.85568 2.18476 2.20752 1.81309 1.88863 1.46095 1.63327 2.01626 1.79538 1.65893 1.66071 1.82454 2.89023 1.65974 1.65953 1.82141 2.85773 1.49404 2.12340 1.89151 2.10308 1.98238 1.85112 2.07537 1.57587 2.01795 1.93310 1.95888 1.84844 1.89675 1.80967 1.81116 2.90331 3.21118 3.01326 2.94875 3.06188 2.91748 3.18143 3.02260 3.01322 2.93958 2.98846 2.94924 3.09122 2.96427 3.03885 3.05568 2.96527 3.09604 3.04490 3.29547 3.07569 3.07771 3.32875 3.07631 3.09452 3.11631 3.23141 3.33600 3.10615 3.06779 3.41803 2.97878 3.01028 3.15351 3.15775 3.22529 3.31087 0.96714 -1.06928 2.82579 -0.86649 -2.90292 0.99215 0.22720 2.30556 -1.79365 -1.59480 0.48356 2.66754 -1.34549 0.39977 -1.06093 0.92797 -2.81086 -3.09856 -1.10966 1.43469 0.81248 2.80138 -0.93745 2.39551 0.73223 -1.57277 3.04714 0.70938 -0.95390 1.84382 -2.54404 -0.38684 1.50849 -1.89204 0.00329 -2.45696 -0.36009 2.60092 -2.09751 0.68099 0.23078 1.81554 -1.68915 3.01117 0.89079 -0.98017 1.18331 -0.93706 -2.80802 -2.60665 1.55674 -0.46136 1.82270 -0.29710 -2.31519 -1.56592 2.56812 0.40013 0.21263 -1.93652 2.17868 0.07174 2.05608 -2.05755 -1.48384 0.50050 2.67006 2.00875 -2.29010 -0.12054 2.71482 0.88515 -1.72577 2.72774 1.00096 -0.82872 -0.87231 0.95350 -2.79349 -0.96769 0.99713 2.82293 -0.80103 -2.70233 1.08022 1.61016 -0.28231 -2.67420 1.71651 -0.09802 -1.99050 -2.53721 1.92788 -0.22842 -2.04651 1.26050 -0.55760 2.52207 -2.11312 0.40692 2.05492 -1.46409 0.18391 -2.82404 -0.59562 1.19476 0.62316 -1.06257 -1.17725 0.81348 2.69570 1.35505 -2.76249 -0.51699 -0.30462 1.86103 -2.17666 -0.57922 1.10665 0.06613 -1.70259 2.50540 1.66464 -0.10408 -2.17927 -2.24171 2.27275 0.19756 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 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0.00004 0.00000 0.00004 0.00017 -0.00008 0.00000 -0.00001 -0.00005 0.00020 -0.00018 -0.00015 0.00010 0.00006 0.00035 0.00003 -0.00017 -0.00017 -0.00007 -0.00001 -0.00004 -0.00003 0.00000 0.00008 -0.00029 0.00009 -0.00040 0.00007 0.00002 0.00005 -0.00011 0.00020 0.00008 -0.00006 0.00002 0.00034 -0.00007 -0.00010 -0.00019 -0.00015 -0.00023 -0.00000 -0.00031 -0.00003 0.00005 0.00017 0.00003 -0.00029 0.00010 0.00015 -0.00013 0.00015 0.00032 0.00022 -0.00007 0.00004 -0.00006 0.00009 -0.00006 -0.00009 -0.00014 0.00024 -0.00018 -0.00020 0.00018 -0.00024 -0.00008 0.00026 0.00013 -0.00003 0.00030 0.00017 -0.00014 -0.00003 0.00010 -0.00017 0.00021 0.00034 0.00007 0.00045 0.00026 -0.00001 0.00037 -0.00016 0.00013 0.00007 0.00035 -0.00023 0.00005 -0.00036 -0.00037 -0.00015 -0.00016 0.00008 0.00006 -0.00019 0.00023 -0.00005 -0.00015 0.00009 -0.00019 -0.00030 -0.00005 0.00004 -0.00025 -0.00022 0.00002 -0.00027 -0.00023 -0.00016 -0.00011 -0.00027 -0.00013 -0.00007 -0.00023 0.00032 0.00049 0.00041 0.00012 0.00029 0.00021 0.00023 0.00006 0.00034 0.00022 0.00005 0.00033 0.00018 0.00002 0.00029 -0.00015 -0.00016 -0.00026 -0.00027 -0.00001 -0.00002 0.00008 0.00011 0.00015 0.00017 -0.00024 -0.00022 -0.00001 0.00006 0.00014 -0.00000 0.00008 0.00004 0.00013 0.00001 0.00010 -0.00047 -0.00030 -0.00014 0.00003 -0.00021 -0.00005 0.00026 0.00030 0.00010 0.00014 0.00004 0.00008 0.00024 0.00021 0.00014 -0.00064 -0.00071 0.00075 0.00066 0.00064 -0.00018 -0.00001 0.00003 -0.00013 0.00005 0.00008 -0.00009 0.00006 -0.00022 -0.00030 -0.00017 -0.00038 -0.00046 -0.00033 -0.00035 -0.00043 -0.00030 -0.00002 0.00001 -0.00002 -0.00001 -0.00004 0.00019 -0.00000 -0.00001 0.00005 0.00002 -0.00003 0.00001 -0.00002 -0.00016 0.00001 0.00007 -0.00001 0.00006 -0.00001 0.00002 -0.00000 -0.00015 -0.00010 -0.00002 -0.00003 -0.00009 0.00001 -0.00002 -0.00001 -0.00007 -0.00003 -0.00001 -0.00002 0.00006 -0.00019 0.00019 -0.00004 -0.00001 0.00001 0.00000 -0.00008 -0.00000 -0.00000 -0.00007 -0.00000 -0.00000 0.00002 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0.00011 -0.00001 -0.00000 -0.00001 0.00001 -0.00017 -0.00001 0.00000 -0.00003 0.00029 0.00004 -0.00002 -0.00000 0.00016 -0.00003 0.00009 -0.00001 0.00033 -0.00001 0.00001 -0.00002 -0.00007 0.00022 -0.00004 -0.00000 -0.00012 0.00030 -0.00004 -0.00001 -0.00007 0.00027 -0.00002 -0.00003 0.00018 0.00010 0.00014 0.00000 -0.00001 -0.00002 0.00000 -0.00015 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00013 -0.00002 -0.00000 -0.00002 -0.00001 0.00007 0.00016 -0.00003 -0.00007 0.00014 0.00008 -0.00027 0.00030 -0.00022 -0.00004 -0.00012 0.00003 0.00029 0.00004 -0.00011 0.00003 -0.00010 -0.00000 -0.00008 0.00028 -0.00021 0.00003 -0.00027 -0.00004 -0.00023 0.00001 0.00001 0.00040 0.00001 -0.00009 0.00017 -0.00005 -0.00017 0.00018 0.00008 0.00024 -0.00019 -0.00006 0.00004 -0.00013 -0.00006 -0.00006 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00020 -0.00007 0.00003 -0.00001 -0.00003 0.00028 -0.00022 -0.00016 0.00009 0.00003 0.00041 -0.00006 -0.00019 -0.00013 -0.00008 0.00001 -0.00007 -0.00007 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-0.00035 -0.00030 -0.00006 -0.00001 0.00011 -0.00007 0.00010 -0.00003 0.00013 -0.00007 0.00009 -0.00060 -0.00056 -0.00023 -0.00019 -0.00037 -0.00032 0.00034 0.00032 0.00013 0.00011 0.00010 0.00008 0.00037 0.00036 0.00026 -0.00089 -0.00090 0.00083 0.00075 0.00069 -0.00016 0.00012 0.00008 -0.00015 0.00013 0.00010 -0.00009 0.00010 -0.00023 -0.00022 -0.00012 -0.00041 -0.00040 -0.00029 -0.00047 -0.00046 -0.00035 3.29047 1.84705 1.85838 1.82365 1.85599 3.40596 1.87154 1.82304 3.39202 3.55347 3.27360 1.84449 1.83528 3.53898 1.85579 3.36017 1.85076 3.34402 3.47501 1.86621 1.86267 3.32922 3.35965 1.85955 1.85262 3.32164 3.37312 1.86632 1.82418 3.51099 3.45956 1.82333 1.86071 3.52448 3.51432 3.40189 1.84086 1.84671 1.84787 1.84792 3.52688 1.85007 1.84717 3.46951 1.82362 1.86168 3.35928 1.87246 1.82479 1.85250 1.85013 1.82612 1.67710 1.80083 1.86012 1.71287 1.88521 2.14295 2.28307 1.48915 1.79857 2.19795 1.85075 1.79629 1.81525 1.75256 1.79992 1.51909 1.63068 1.89338 2.12049 2.25415 1.84974 1.94645 1.76562 1.71284 1.87799 2.01245 2.12046 1.84460 1.58709 1.84220 2.10796 1.97944 2.02091 1.85576 2.18499 2.20734 1.81303 1.88867 1.46081 1.63321 2.01620 1.79536 1.65894 1.66072 1.82455 2.89026 1.65994 1.65946 1.82145 2.85772 1.49401 2.12369 1.89129 2.10291 1.98247 1.85115 2.07579 1.57581 2.01776 1.93298 1.95880 1.84845 1.89669 1.80960 1.81113 2.90340 3.21091 3.01333 2.94824 3.06180 2.91742 3.18156 3.02262 3.01332 2.93969 2.98842 2.94928 3.09149 2.96412 3.03889 3.05545 2.96522 3.09586 3.04490 3.29541 3.07582 3.07772 3.32874 3.07633 3.09435 3.11647 3.23156 3.33590 3.10620 3.06800 3.41833 2.97868 3.01035 3.15359 3.15785 3.22538 3.31081 0.96697 -1.06901 2.82551 -0.86677 -2.90275 0.99177 0.22710 2.30584 -1.79350 -1.59492 0.48383 2.66767 -1.34567 0.39976 -1.06077 0.92784 -2.81052 -3.09827 -1.10967 1.43516 0.81269 2.80130 -0.93706 2.39549 0.73235 -1.57255 3.04749 0.70925 -0.95390 1.84342 -2.54450 -0.38695 1.50830 -1.89198 0.00328 -2.45713 -0.36009 2.60091 -2.09759 0.68122 0.23065 1.81533 -1.68904 3.01132 0.89067 -0.98035 1.18343 -0.93723 -2.80824 -2.60685 1.55662 -0.46164 1.82249 -0.29723 -2.31549 -1.56565 2.56855 0.40049 0.21280 -1.93619 2.17893 0.07195 2.05614 -2.05715 -1.48356 0.50064 2.67053 2.00891 -2.29008 -0.12018 2.71479 0.88510 -1.72625 2.72724 1.00096 -0.82873 -0.87221 0.95365 -2.79327 -0.96741 0.99678 2.82264 -0.80110 -2.70234 1.08033 1.61009 -0.28221 -2.67423 1.71664 -0.09809 -1.99040 -2.53781 1.92733 -0.22864 -2.04670 1.26013 -0.55792 2.52242 -2.11279 0.40705 2.05502 -1.46399 0.18398 -2.82367 -0.59525 1.19502 0.62227 -1.06347 -1.17642 0.81423 2.69640 1.35489 -2.76237 -0.51691 -0.30477 1.86116 -2.17656 -0.57931 1.10676 0.06590 -1.70281 2.50528 1.66423 -0.10448 -2.17957 -2.24218 2.27229 0.19720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001009 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.394162e-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 1 1 1 2 3 3 4 4 4 4 5 6 6 7 10 11 12 12 13 14 14 15 16 17 17 17 18 20 20 20 20 23 23 23 23 25 26 26 29 29 31 32 32 33 35 35 37 38 38 41 41 39 43 45 10 12 14 5 8 19 28 41 7 9 10 11 14 13 21 35 15 16 17 29 18 19 45 32 21 22 34 42 24 25 30 43 26 27 28 30 31 38 33 34 35 36 37 38 39 40 42 44 1.7412 0.9774 0.9834 0.965 0.9821 1.8024 0.9904 0.9647 1.795 1.8803 1.7323 0.9761 0.9712 1.8727 0.9821 1.7781 0.9794 1.7694 1.8389 0.9876 0.9857 1.7618 1.7777 0.9841 0.9804 1.7578 1.7848 0.9876 0.9653 1.858 1.8306 0.9649 0.9847 1.865 1.8596 1.8001 0.9741 0.9772 0.9779 0.9779 1.8664 0.979 0.9775 1.836 0.965 0.9852 1.7776 0.9909 0.9656 0.9803 0.9791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 43 5 5 5 8 8 19 7 2 2 7 3 3 13 3 3 3 11 11 15 15 15 15 18 18 19 21 21 21 22 22 34 24 24 24 25 25 30 25 25 27 16 16 30 29 18 18 33 20 13 13 13 33 33 36 31 31 31 37 37 39 5 5 42 1 1 1 1 4 4 4 4 4 4 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 31 32 32 32 34 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 43 45 45 8 19 28 19 28 28 9 7 11 11 13 21 21 11 15 16 15 16 16 18 19 45 19 45 45 22 34 42 34 42 42 25 30 43 30 43 43 27 28 28 30 31 31 38 33 34 34 32 33 36 37 36 37 37 37 39 40 39 40 40 42 44 44 23 104.6247 96.0819 103.1817 106.5809 98.1324 108.0098 122.7972 130.7935 85.3343 103.053 125.9402 106.0384 102.903 104.0043 100.4205 103.1262 87.0431 93.4312 108.487 121.4795 129.1655 105.9809 111.5394 101.1651 98.1515 107.6001 115.3045 121.4705 105.6874 90.9386 105.5407 120.7798 113.4233 115.7798 106.3224 125.1773 126.4818 103.8823 108.2105 83.7061 93.5797 115.5234 102.8675 95.0498 95.1517 104.5385 165.5981 95.0959 95.0841 104.3593 163.7359 85.6023 121.6621 108.3756 120.4973 113.5818 106.0615 118.9102 90.2909 115.62 110.7588 112.2358 105.9079 108.676 103.6865 103.7719 166.3473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 4 6 10 12 14 14 17 4 12 23 4 23 32 35 1 20 1 12 4 6 10 12 14 14 17 4 12 23 4 23 32 35 1 20 3 5 7 11 13 15 16 18 19 21 25 28 30 33 37 39 42 45 3 5 7 11 13 15 16 18 19 21 25 28 30 33 37 39 42 14 41 10 14 35 17 29 32 17 20 26 26 29 35 38 38 41 17 14 41 10 14 35 17 29 32 17 20 26 26 29 35 38 38 41 6 13 3 4 4 13 1 3 6 1 3 1 2 1 2 2 1 23 6 13 3 4 4 13 1 3 6 1 3 1 2 1 2 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.9871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.6473 168.9511 175.4327 167.1591 182.2826 173.1823 172.6448 168.4257 171.2259 168.9788 177.114 169.84 174.1132 175.0775 169.8972 177.39 174.46 188.8164 176.2239 176.34 190.7234 176.2596 177.3031 178.5512 185.1463 191.139 177.9692 175.7716 195.8388 170.6713 172.4764 180.6826 180.9255 184.7956 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 39 39 39 43 43 43 43 43 43 45 45 45 39 45 5 5 5 8 8 8 28 28 28 5 5 8 8 19 19 8 8 19 19 28 28 9 9 2 2 2 7 7 7 13 13 13 21 21 21 3 3 3 13 13 13 3 3 3 21 21 21 3 3 3 11 11 11 16 16 16 3 3 11 11 15 15 15 15 19 19 45 45 21 22 42 21 21 22 22 34 34 24 24 30 30 43 43 24 24 25 25 43 43 24 25 30 16 30 29 29 29 18 18 18 34 34 34 18 33 13 13 13 33 33 33 36 36 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 4 4 4 4 4 4 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 31 31 31 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 17 17 17 17 17 17 38 38 38 38 38 38 43 43 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 41 41 41 41 41 41 10 10 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 35 35 35 35 35 35 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 32 32 32 32 32 32 34 34 34 41 41 41 41 41 41 26 26 26 26 26 26 29 29 29 29 29 29 43 43 43 31 31 38 38 38 35 35 35 35 35 35 34 34 38 38 38 38 38 38 38 38 15 18 19 15 18 19 31 37 40 31 37 40 23 23 15 18 45 15 18 45 15 18 45 25 27 25 27 25 27 42 44 42 44 42 44 2 11 3 15 16 3 15 16 11 15 16 11 15 16 22 34 42 22 34 42 33 36 37 33 36 37 18 19 45 18 19 45 18 19 45 30 31 30 31 30 31 33 34 33 34 33 34 32 32 32 5 44 5 44 5 44 27 28 27 28 27 28 16 31 16 31 16 31 1 1 1 38 38 37 39 40 13 36 37 13 36 37 20 20 31 39 40 31 39 40 31 39 55.4132 -61.2655 161.9056 -49.6463 -166.3249 56.8461 13.0177 132.0988 -102.7687 -91.3752 27.7059 152.8385 -77.0907 22.9052 -60.7867 53.1689 -161.0504 -177.5345 -63.5789 82.2018 46.5515 160.5071 -53.7122 137.2527 41.9539 -90.113 174.5881 40.6445 -54.6544 105.6432 -145.7625 -22.1642 86.4301 -108.4057 0.1886 -140.7732 -20.6318 149.0217 -120.1785 39.018 13.2227 104.0226 -96.781 172.5271 51.0385 -56.1597 67.7988 -53.6897 -160.888 -149.35 89.1945 -26.4338 104.4331 -17.0225 -132.6507 -89.7207 147.1423 22.9259 12.1826 -110.9544 124.8292 4.1105 117.8045 -117.8888 -85.0177 28.6763 152.983 115.0927 -131.2133 -6.9066 155.548 50.7151 -98.8791 156.2881 57.3505 -47.4823 -49.9796 54.6315 -160.0555 -55.4444 57.1311 161.7422 -45.8958 -154.8323 61.8918 92.2554 -16.1753 -153.2203 98.3489 -5.6163 -114.0471 -145.3714 110.4596 -13.0873 -117.2563 72.2211 -31.9479 144.5041 -121.0727 23.3149 117.7381 -83.8861 10.5371 -161.8056 -34.1265 68.4549 35.7046 -60.8807 -67.4515 46.609 154.4524 77.6388 -158.279 -29.6213 -17.4533 106.6289 -124.7134 -33.1869 63.4066 3.7889 -97.5513 143.5488 95.377 -5.9632 -124.8632 -128.4406 130.2192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0514204534 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3433,.3456,1.2015;-2.0389,-2.6962,-2.0854;-.9764,.9813,-1.2107;-.4622,-2.4615,2.2129;-1.3677,-2.2449,1.8753;-3.7423,.3795,-2.389;-3.2915,-.465,-2.1986;-.5811,-2.8622,3.0824;-3.1304,1.0412,-2.0272;-2.2046,-1.8723,-1.611;-1.3288,-1.4417,-1.5009;-1.5541,1.7721,-1.1364;-.96,2.4677,-.7868;.09,-.4642,-1.0616;.3141,-.2753,-.1185;.9149,-.2984,-1.575;.6672,-.0319,1.5902;.1683,.7329,1.9569;.2883,-.8476,1.9804;-2.9329,1.0721,1.1368;-2.5255,1.3272,.274;-3.8256,1.4391,1.1227;3.4953,-1.916,-.4743;4.1919,-2.5743,-.5859;2.6695,-2.4167,-.2827;.999,-3.0712,-.1356;.5997,-2.3293,-.6246;.5923,-2.9925,.7495;2.507,-.0131,-2.3126;2.9758,-.6724,-1.7633;2.6624,.8393,-1.8592;-.6954,2.2385,2.3726;-.3443,2.7517,1.6164;-1.5692,1.9242,2.0675;.3465,3.4442,.0626;.4235,4.3987,-.0565;1.2236,3.0674,-.181;2.7346,2.253,-.6428;3.0305,1.6314,.0698;3.4616,2.8759,-.7692;-2.8361,-1.7342,1.1114;-2.899,-.7578,1.1731;3.5468,-.4305,.6433;-2.6714,-1.8974,.1602;2.4045,.1994,1.4553; 0.3238553 0.2534716 0.2150185 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= 5.67D-05 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 2.41641908e+00 1.31817989e-01 5.59877014e-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 0.001099670 -0.002748258 -0.001335635 -0.002730066 -0.000077447 0.001097960 -0.002280287 -0.001138608 0.000501934 -0.001379485 -0.000904585 -0.000674723 0.000172758 0.000258337 0.000591632 -0.000386141 0.005509596 0.001633308 -0.003690009 -0.004385651 0.002147795 0.000721046 -0.001614259 0.002228589 0.004052468 -0.003147286 -0.004151033 0.001719125 0.002813720 0.001534580 0.000344695 -0.002061176 -0.002258783 0.000302605 0.003942942 0.000774334 0.001147562 -0.002029806 -0.001483613 -0.000416394 0.000999643 0.000020652 0.000738935 -0.001004145 0.000336398 0.000199983 0.000567453 0.000514629 -0.000439775 -0.000402890 -0.000810310 0.000535235 -0.000282520 0.000130986 -0.000355432 -0.000068432 0.000839838 -0.000397801 -0.002715032 0.001503077 -0.000346135 0.000702874 -0.001225155 0.001880920 0.002144683 0.000894711 0.002254622 0.000191402 -0.002775089 -0.002534789 -0.001890668 -0.000033621 -0.000179286 0.000422577 0.001754383 -0.001910033 -0.003109653 0.000290324 -0.000528895 0.005075602 -0.001458148 0.003179904 -0.000246121 0.001325970 -0.002181626 0.001549995 -0.001266942 -0.000638771 -0.002291688 0.001674218 0.002868458 -0.000714346 -0.001889462 0.001872403 -0.001922334 0.000702880 -0.000709033 0.000588616 -0.003058408 -0.000271929 0.002780584 0.002053012 0.000888560 0.001486831 0.002844276 0.001874010 0.000311512 -0.002367551 -0.001730635 -0.001335933 -0.000805041 -0.001040420 0.002243414 0.000918226 -0.000060372 -0.000828664 0.000277238 0.000330583 -0.000829252 -0.002844546 0.000479542 0.000076866 0.002514157 0.002609559 0.000801086 -0.001986577 -0.003580872 0.000293454 0.000794000 -0.002347918 0.001204905 -0.001242885 0.000863466 0.001782662 0.001768414 0.005509596 0.001832731 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22904990947 -1147.22905049479 -0.000000585321 -1147.22905049318 0.000000001612 -1147.22905050224 -0.000000009062 -1147.22905050243 -0.000000000180 -1147.22905050 5 1.143315922290e+03 -5.661052375081e+03 1.895295162168e+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) PT103590.100S Thu Jul 18 10:34:07 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 -0.693075 0.335533 0.391616 -0.816675 0.430034 -0.710201 0.372918 0.355471 0.340233 -0.750116 0.399323 -0.802406 0.414084 -0.877327 0.392340 0.478497 -0.842792 0.427209 0.428699 -0.755028 0.412858 0.331624 -0.767557 0.349734 0.392540 -0.641510 0.284720 0.395165 -0.771246 0.400206 0.370227 -0.741942 0.384880 0.365382 -0.759918 0.352059 0.402983 -0.765509 0.425004 0.342065 -0.737019 0.375354 0.350153 0.380461 0.350953 -0.00000 -19.13002 -19.13001 -19.13001 -19.12926 -19.12900 -19.12717 -19.12233 -19.11956 -19.11878 -19.11777 -19.11625 -19.11434 -19.11390 -19.11243 -19.10822 -1.03160 -1.02473 -1.02359 -1.01976 -1.01777 -1.01470 -1.01354 -1.01006 -1.00431 -1.00418 -0.99847 -0.99406 -0.99382 -0.99167 -0.98943 -0.54613 -0.54425 -0.54341 -0.54029 -0.53863 -0.53651 -0.53312 -0.53017 -0.52855 -0.52367 -0.52295 -0.52259 -0.52210 -0.52048 -0.51274 -0.44357 -0.43752 -0.43401 -0.43222 -0.41875 -0.41229 -0.40401 -0.40210 -0.39995 -0.39284 -0.38540 -0.38503 -0.38012 -0.37518 -0.36329 -0.33190 -0.32988 -0.32921 -0.32868 -0.32676 -0.32548 -0.32480 -0.32318 -0.32136 -0.31782 -0.31701 -0.31609 -0.31555 -0.31465 -0.30928 -0.00103 0.02729 0.02996 0.04268 0.05564 0.06658 0.07232 0.07719 0.07781 0.09258 0.10404 0.10596 0.11097 0.11363 0.11601 0.12408 0.12468 0.12723 0.13636 0.14628 0.14881 0.15285 0.15721 0.16340 0.16591 0.17043 0.17386 0.17846 0.17994 0.18321 0.18621 0.19167 0.19499 0.19922 0.20539 0.20587 0.21183 0.21305 0.21405 0.21980 0.22678 0.23353 0.23435 0.23742 0.23999 0.24148 0.24718 0.25265 0.25608 0.25895 0.26102 0.26398 0.26655 0.26898 0.27278 0.27472 0.27712 0.28103 0.28324 0.28748 0.28931 0.29193 0.29456 0.29536 0.29906 0.29947 0.30623 0.31396 0.31540 0.32099 0.34269 0.36207 0.36950 0.37837 0.38503 0.39335 0.40008 0.42809 0.43585 0.44702 0.45800 0.46575 0.47125 0.47697 0.48372 0.49533 0.49678 0.50909 0.51893 0.52729 0.53174 0.53962 0.54610 0.55330 0.56098 0.56586 0.57377 0.57846 0.58057 0.58387 0.59452 0.59790 0.60869 0.61659 0.62280 0.62362 0.62919 0.64700 0.64950 0.66165 0.66961 0.67702 0.68342 0.68870 0.69756 0.71090 0.71143 0.71935 0.73292 0.77926 0.92946 0.93527 0.94736 0.95778 0.97293 0.98678 0.99009 0.99455 0.99706 1.00524 1.01240 1.01551 1.02256 1.02759 1.03054 1.03505 1.04738 1.05327 1.05702 1.06063 1.06650 1.07017 1.07579 1.08412 1.08496 1.09155 1.09277 1.09739 1.10520 1.10722 1.11454 1.11744 1.12547 1.12761 1.14035 1.14504 1.15187 1.15406 1.15997 1.17197 1.18710 1.19325 1.19927 1.22480 1.24064 1.25120 1.25715 1.26219 1.26873 1.28010 1.28990 1.29694 1.30633 1.31128 1.31478 1.31752 1.32610 1.33585 1.34205 1.34568 1.35232 1.35553 1.36472 1.37803 1.38955 1.39021 1.39954 1.40382 1.41803 1.42816 1.42996 1.44085 1.44677 1.46284 1.46430 1.47538 1.47725 1.49142 1.49825 1.49904 1.51387 1.51854 1.52523 1.53641 1.54601 1.55683 1.56769 1.57504 1.58214 1.58700 1.58981 1.60275 1.61034 1.62859 1.63144 1.64228 1.65110 1.65618 1.65991 1.67249 1.68489 1.68782 1.70381 1.72522 1.73245 1.73653 1.74569 1.74962 1.76235 1.77349 1.78760 1.79403 1.80824 1.82050 1.82492 1.84839 1.85309 1.86268 1.87415 1.89925 2.03403 2.04024 2.04294 2.05185 2.05929 2.06450 2.17272 2.18437 2.18708 2.22430 2.24096 2.27296 2.27936 2.30213 2.32458 2.32833 2.32962 2.34229 2.35270 2.36047 2.36898 2.38511 2.40511 2.41637 2.44015 2.44541 2.46225 2.46902 2.47626 2.50356 2.53627 2.54812 2.55203 2.56820 2.58145 2.59192 2.59900 2.65265 2.69129 2.69846 2.69942 2.71642 2.71938 2.72803 2.73181 2.74372 2.74534 2.75476 2.76454 2.77170 2.78793 2.79553 2.81555 2.84752 2.85597 2.87016 2.89019 2.90857 2.92920 2.94363 3.07524 3.07873 3.08128 3.08677 3.08752 3.09550 3.09667 3.10293 3.10777 3.11069 3.11293 3.11710 3.12120 3.12338 3.13516 3.13909 3.14375 3.14678 3.15484 3.15878 3.16239 3.16607 3.16969 3.17326 3.17720 3.18096 3.19303 3.20426 3.21413 3.22650 3.29187 3.30645 3.31210 3.31431 3.32248 3.32927 3.33337 3.34868 3.36081 3.36624 3.37158 3.37752 3.38072 3.39287 3.40983 3.68866 3.69497 3.69906 3.70267 3.71820 3.72673 3.73190 3.73760 3.74023 3.75541 3.76265 3.76668 3.78714 3.79696 3.86743 3.91349 3.91823 3.92117 3.92596 3.92961 3.93273 3.94003 3.94620 3.94949 3.95157 3.96276 3.97160 3.99434 4.00692 4.03362 4.97038 5.00636 5.01718 5.02230 5.03082 5.04460 5.04802 5.05992 5.06044 5.07841 5.08262 5.09013 5.09896 5.15890 5.21328 5.35957 5.38663 5.40391 5.41811 5.42867 5.44370 5.45134 5.46492 5.47944 5.48659 5.49795 5.50569 5.52619 5.54976 5.59721 5.65628 5.67011 5.67164 5.67293 5.67724 5.67872 5.69926 5.71379 5.72614 5.73588 5.75717 5.75979 5.77621 5.79004 5.80351 49.88377 49.89069 49.90152 49.90786 49.91173 49.91787 49.92313 49.92884 49.93628 49.94410 49.95133 49.96097 49.97176 49.97403 50.00828 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 -0.731300 0.335245 0.401165 -0.795682 0.406723 -0.735844 0.367993 0.355334 0.361348 -0.720720 0.369269 -0.838967 0.438328 -0.836952 0.408623 0.460335 -0.858767 0.431360 0.425276 -0.738647 0.404439 0.334616 -0.762498 0.363157 0.388457 -0.688151 0.318632 0.378637 -0.771030 0.385162 0.376784 -0.744025 0.386053 0.361626 -0.754609 0.355361 0.401527 -0.754892 0.416104 0.344142 -0.728322 0.371146 0.366863 0.372675 0.374026 -0.00000 2.43461652e+00 5.16881771e-01 7.90382099e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1882 1.3138 2.0090 6.6374 -117.1767 -75.6538 -127.6471 1.3826 -19.3799 -5.4622 -10.3508 31.1720 -20.8212 1.3826 -19.3799 -5.4622 159.8408 102.0310 57.8241 54.0528 17.4239 43.3147 11.5690 -76.4213 -23.5027 -33.6724 -3441.4531 -1785.4512 -1671.0891 -205.4379 -491.3928 132.5187 -95.5036 -90.4076 -137.3583 -649.9465 -1117.1180 -572.7807 95.2540 -12.1040 72.9135 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2290505 7.848E-9 1.031E-5 6.0187036,-22.74516,16.7264564,11.0771914,-10.1374344,-0.9963968 C01 [X(H30O15)] 0.0181027 -2.3247807 -1.1892414 -0.000006769 0.000006616 0.000013230 0.000009580 0.000005125 -0.000004888 0.000015343 0.000013441 -0.000008941 -0.000018972 0.000005687 0.000010019 -0.000000600 0.000028295 -0.000001854 0.000005688 -0.000005170 -0.000013685 0.000003742 0.000005740 -0.000007789 0.000010259 0.000003829 -0.000007645 -0.000004723 0.000000679 -0.000000559 -0.000004021 0.000002536 -0.000011436 -0.000000930 0.000007022 -0.000008407 -0.000012120 -0.000014592 -0.000012184 -0.000007756 -0.000007093 -0.000001415 -0.000010293 -0.000009504 -0.000001074 0.000019680 -0.000008022 0.000011834 -0.000007445 0.000006304 0.000002493 0.000010402 -0.000014246 0.000014243 -0.000037046 -0.000006847 0.000006034 0.000003432 0.000012402 -0.000007044 -0.000002069 0.000006606 -0.000018273 0.000014673 -0.000005367 0.000016428 0.000000427 -0.000005045 -0.000006587 -0.000025454 0.000000562 0.000031717 0.000012873 -0.000000228 -0.000001346 0.000002953 -0.000001829 -0.000004711 0.000006508 0.000022961 -0.000017486 -0.000005169 -0.000005933 0.000019446 0.000002051 0.000001876 0.000002829 0.000008781 0.000016537 0.000000763 0.000000350 -0.000006284 0.000006523 -0.000009086 -0.000035470 -0.000003118 0.000000153 0.000003131 -0.000013202 0.000010233 -0.000007609 0.000003910 0.000005503 0.000005849 -0.000000372 0.000008039 0.000007869 -0.000003665 -0.000000362 -0.000018690 0.000002192 0.000000120 -0.000005008 -0.000001218 0.000007596 -0.000007145 0.000010095 -0.000008892 0.000008085 -0.000008069 -0.000002632 -0.000003674 0.000006284 -0.000002025 -0.000007390 0.000005319 -0.000000870 0.000007022 -0.000000376 0.000005101 -0.000001529 0.000007459 0.000005000 0.000000809 -0.000004124 -0.000001250 -0.000002310 -0.000001350 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:-.169,-3.3071,-1.3215;-2.4977,2.4593,1.8957;.2208,1.6402,-.8166;-.1358,-1.2893,3.073;.1106,-.3389,3.2028;.0111,4.4442,.4059;-.6035,3.8496,.8765;.1855,-1.7653,3.8482;.4853,3.842,-.1905;-1.5711,2.4329,1.6272;-1.5078,1.7351,.9391;1.0115,2.172,-1.0545;1.5074,1.5961,-1.6723;-1.0461,.4922,-.2457;-.3913,-.2132,-.0245;-1.5455,.1629,-1.0291;.7455,-1.4638,.4732;1.6779,-1.1705,.3594;.5653,-1.512,1.4356;2.4596,1.8276,1.257;1.9429,2.0489,.4449;3.0115,2.5996,1.4336;-2.8463,-2.7742,-.6186;-3.6109,-3.359,-.5527;-2.7824,-2.3039,.2441;-2.5605,-1.1585,1.615;-2.2249,-.4443,1.0438;-1.8003,-1.3445,2.2002;-2.3713,-.6269,-2.3909;-2.6355,-1.4197,-1.8832;-1.5496,-.892,-2.8501;3.2768,-.5072,-.0755;3.0249,-.2658,-.9903;3.1681,.3209,.4324;2.2692,.2011,-2.597;2.8225,.3502,-3.3735;1.5513,-.4082,-2.8868;.174,-1.4575,-3.2891;.0998,-2.2035,-2.6412;.2699,-1.8695,-4.1572;.4814,1.3532,3.1926;1.2136,1.5103,2.5599;-1.1293,-3.2544,-1.1474;-.2954,1.758,2.7554;.2173,-2.7315,-.624; Gaussian 16 GINC-GUADALIX LAMSABHI Optimization 15-agua/ CONF84 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:-.169,-3.3071,-1.3215;-2.4977,2.4593,1.8957;.2208,1.6402,-.8166;-.1358,-1.2893,3.073;.1106,-.3389,3.2028;.0111,4.4442,.4059;-.6035,3.8496,.8765;.1855,-1.7653,3.8482;.4853,3.842,-.1905;-1.5711,2.4329,1.6272;-1.5078,1.7351,.9391;1.0115,2.172,-1.0545;1.5074,1.5961,-1.6723;-1.0461,.4922,-.2457;-.3913,-.2132,-.0245;-1.5455,.1629,-1.0291;.7455,-1.4638,.4732;1.6779,-1.1705,.3594;.5653,-1.512,1.4356;2.4596,1.8276,1.257;1.9429,2.0489,.4449;3.0115,2.5996,1.4336;-2.8463,-2.7742,-.6186;-3.6109,-3.359,-.5527;-2.7824,-2.3039,.2441;-2.5605,-1.1585,1.615;-2.2249,-.4443,1.0438;-1.8003,-1.3445,2.2002;-2.3713,-.6269,-2.3909;-2.6355,-1.4197,-1.8832;-1.5496,-.892,-2.8501;3.2768,-.5072,-.0755;3.0249,-.2658,-.9903;3.1681,.3209,.4324;2.2692,.2011,-2.597;2.8225,.3502,-3.3735;1.5513,-.4082,-2.8868;.174,-1.4575,-3.2891;.0998,-2.2035,-2.6412;.2699,-1.8695,-4.1572;.4814,1.3532,3.1926;1.2136,1.5103,2.5599;-1.1293,-3.2544,-1.1474;-.2954,1.758,2.7554;.2173,-2.7315,-.624; Optimization 15-agua/ CONF84 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/CONF84/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 1 1 1 2 3 3 4 4 4 4 5 6 6 7 10 11 12 12 13 14 14 15 16 17 17 17 18 20 20 20 20 23 23 23 23 25 26 26 29 29 31 32 32 33 35 35 37 38 38 41 41 39 43 45 10 12 14 5 8 19 28 41 7 9 10 11 14 13 21 35 15 16 17 29 18 19 45 32 21 22 34 42 24 25 30 43 26 27 28 30 31 38 33 34 35 36 37 38 39 40 42 44 1.7412 0.9774 0.9834 0.965 0.9821 1.8024 0.9904 0.9647 1.795 1.8803 1.7323 0.9761 0.9712 1.8727 0.9821 1.7781 0.9794 1.7694 1.8389 0.9876 0.9857 1.7618 1.7777 0.9841 0.9804 1.7578 1.7848 0.9876 0.9653 1.858 1.8306 0.9649 0.9847 1.865 1.8596 1.8001 0.9741 0.9772 0.9779 0.9779 1.8664 0.979 0.9775 1.836 0.965 0.9852 1.7776 0.9909 0.9656 0.9803 0.9791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 39 43 5 5 5 8 8 19 7 2 2 7 3 3 13 3 3 3 11 11 15 15 15 15 18 18 19 21 21 21 22 22 34 24 24 24 25 25 30 25 25 27 16 16 30 29 18 18 33 20 13 13 13 33 33 36 31 31 31 37 37 39 5 5 42 1 1 1 1 4 4 4 4 4 4 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 31 32 32 32 34 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 43 45 45 8 19 28 19 28 28 9 7 11 11 13 21 21 11 15 16 15 16 16 18 19 45 19 45 45 22 34 42 34 42 42 25 30 43 30 43 43 27 28 28 30 31 31 38 33 34 34 32 33 36 37 36 37 37 37 39 40 39 40 40 42 44 44 23 104.6247 96.0819 103.1817 106.5809 98.1324 108.0098 122.7972 130.7935 85.3343 103.053 125.9402 106.0384 102.903 104.0043 100.4205 103.1262 87.0431 93.4312 108.487 121.4795 129.1655 105.9809 111.5394 101.1651 98.1515 107.6001 115.3045 121.4705 105.6874 90.9386 105.5407 120.7798 113.4233 115.7798 106.3224 125.1773 126.4818 103.8823 108.2105 83.7061 93.5797 115.5234 102.8675 95.0498 95.1517 104.5385 165.5981 95.0959 95.0841 104.3593 163.7359 85.6023 121.6621 108.3756 120.4973 113.5818 106.0615 118.9102 90.2909 115.62 110.7588 112.2358 105.9079 108.676 103.6865 103.7719 166.3473 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 12 4 6 10 12 14 14 17 4 12 23 4 23 32 35 1 20 1 12 4 6 10 12 14 14 17 4 12 23 4 23 32 35 1 20 1 3 5 7 11 13 15 16 18 19 21 25 28 30 33 37 39 42 45 3 5 7 11 13 15 16 18 19 21 25 28 30 33 37 39 42 45 14 41 10 14 35 17 29 32 17 20 26 26 29 35 38 38 41 17 14 41 10 14 35 17 29 32 17 20 26 26 29 35 38 38 41 17 6 13 3 4 4 13 1 3 6 1 3 1 2 1 2 2 1 23 6 13 3 4 4 13 1 3 6 1 3 1 2 1 2 2 1 23 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.9871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.6473 168.9511 175.4327 167.1591 182.2826 173.1823 172.6448 168.4257 171.2259 168.9788 177.114 169.84 174.1132 175.0775 169.8972 177.39 174.46 188.8164 176.2239 176.34 190.7234 176.2596 177.3031 178.5512 185.1463 191.139 177.9692 175.7716 195.8388 170.6713 172.4764 180.6826 180.9255 184.7956 189.6988 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 39 39 39 43 43 43 43 43 43 45 45 45 39 45 5 5 5 8 8 8 28 28 28 5 5 8 8 19 19 8 8 19 19 28 28 9 9 2 2 2 7 7 7 13 13 13 21 21 21 3 3 3 13 13 13 3 3 3 21 21 21 3 3 3 11 11 11 16 16 16 3 3 11 11 15 15 15 15 19 19 45 45 21 22 42 21 21 22 22 34 34 24 24 30 30 43 43 24 24 25 25 43 43 24 25 30 16 30 29 29 29 18 18 18 34 34 34 18 33 13 13 13 33 33 33 36 36 36 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 4 4 4 4 4 4 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 31 31 31 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 17 17 17 17 17 17 38 38 38 38 38 38 43 43 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 41 41 41 41 41 41 10 10 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 35 35 35 35 35 35 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 32 32 32 32 32 32 34 34 34 41 41 41 41 41 41 26 26 26 26 26 26 29 29 29 29 29 29 43 43 43 31 31 38 38 38 35 35 35 35 35 35 34 34 38 38 38 38 38 38 38 38 38 15 18 19 15 18 19 31 37 40 31 37 40 23 23 15 18 45 15 18 45 15 18 45 25 27 25 27 25 27 42 44 42 44 42 44 2 11 3 15 16 3 15 16 11 15 16 11 15 16 22 34 42 22 34 42 33 36 37 33 36 37 18 19 45 18 19 45 18 19 45 30 31 30 31 30 31 33 34 33 34 33 34 32 32 32 5 44 5 44 5 44 27 28 27 28 27 28 16 31 16 31 16 31 1 1 1 38 38 37 39 40 13 36 37 13 36 37 20 20 31 39 40 31 39 40 31 39 40 55.4132 -61.2655 161.9056 -49.6463 -166.3249 56.8461 13.0177 132.0988 -102.7687 -91.3752 27.7059 152.8385 -77.0907 22.9052 -60.7867 53.1689 -161.0504 -177.5345 -63.5789 82.2018 46.5515 160.5071 -53.7122 137.2527 41.9539 -90.113 174.5881 40.6445 -54.6544 105.6432 -145.7625 -22.1642 86.4301 -108.4057 0.1886 -140.7732 -20.6318 149.0217 -120.1785 39.018 13.2227 104.0226 -96.781 172.5271 51.0385 -56.1597 67.7988 -53.6897 -160.888 -149.35 89.1945 -26.4338 104.4331 -17.0225 -132.6507 -89.7207 147.1423 22.9259 12.1826 -110.9544 124.8292 4.1105 117.8045 -117.8888 -85.0177 28.6763 152.983 115.0927 -131.2133 -6.9066 155.548 50.7151 -98.8791 156.2881 57.3505 -47.4823 -49.9796 54.6315 -160.0555 -55.4444 57.1311 161.7422 -45.8958 -154.8323 61.8918 92.2554 -16.1753 -153.2203 98.3489 -5.6163 -114.0471 -145.3714 110.4596 -13.0873 -117.2563 72.2211 -31.9479 144.5041 -121.0727 23.3149 117.7381 -83.8861 10.5371 -161.8056 -34.1265 68.4549 35.7046 -60.8807 -67.4515 46.609 154.4524 77.6388 -158.279 -29.6213 -17.4533 106.6289 -124.7134 -33.1869 63.4066 3.7889 -97.5513 143.5488 95.377 -5.9632 -124.8632 -128.4406 130.2192 11.3192 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00028 0.00036 0.00052 0.00068 0.00088 0.00099 0.00117 0.00132 0.00146 0.00161 0.00184 0.00187 0.00207 0.00220 0.00267 0.00306 0.00321 0.00335 0.00375 0.00394 0.00411 0.00437 0.00460 0.00473 0.00488 0.00519 0.00543 0.00566 0.00597 0.00614 0.00644 0.00663 0.00681 0.00701 0.00727 0.00734 0.00755 0.00805 0.00844 0.00865 0.00900 0.00912 0.00936 0.00961 0.00999 0.01005 0.01011 0.01046 0.01106 0.01115 0.01122 0.01171 0.01185 0.01216 0.01247 0.01259 0.01285 0.01305 0.01334 0.01371 0.01428 0.01444 0.01469 0.01502 0.01551 0.01590 0.01609 0.01721 0.01738 0.01831 0.01891 0.01898 0.01995 0.02066 0.02126 0.02413 0.02872 0.03015 0.03507 0.03533 0.03727 0.03841 0.03978 0.04327 0.04374 0.04521 0.04592 0.04694 0.04763 0.04867 0.05367 0.05922 0.06521 0.08329 0.08555 0.16740 0.21440 0.32493 0.33970 0.37171 0.37769 0.39690 0.40130 0.40961 0.41526 0.41974 0.42471 0.43636 0.44018 0.44951 0.45078 0.45446 0.45769 0.46137 0.46603 0.46930 0.47076 0.47676 0.48469 0.48705 0.49236 0.52528 0.52607 0.52728 0.52767 0.52774 0.52803 0.57999 Angle between quadratic step and forces= 74.01 degrees. 1 2 3 0.00117872 0.00000256 0.00000000 0.00000368 0.00000132 0.00000132 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3.29036 1.84706 1.85838 1.82367 1.85598 3.40613 1.87154 1.82303 3.39205 3.55318 3.27355 1.84450 1.83528 3.53882 1.85582 3.36008 1.85077 3.34369 3.47502 1.86620 1.86269 3.32929 3.35942 1.85959 1.85262 3.32176 3.37282 1.86637 1.82419 3.51106 3.45929 1.82335 1.86074 3.52430 3.51421 3.40174 1.84086 1.84672 1.84788 1.84791 3.52703 1.85008 1.84716 3.46950 1.82363 1.86170 3.35915 1.87248 1.82479 1.85252 1.85014 1.82605 1.67695 1.80086 1.86019 1.71273 1.88513 2.14322 2.28278 1.48936 1.79861 2.19807 1.85072 1.79600 1.81522 1.75267 1.79989 1.51919 1.63068 1.89345 2.12022 2.25436 1.84971 1.94673 1.76566 1.71307 1.87798 2.01244 2.12006 1.84459 1.58718 1.84203 2.10800 1.97961 2.02074 1.85568 2.18476 2.20752 1.81309 1.88863 1.46095 1.63327 2.01626 1.79538 1.65893 1.66071 1.82454 2.89023 1.65974 1.65953 1.82141 2.85773 1.49404 2.12340 1.89151 2.10308 1.98238 1.85112 2.07537 1.57587 2.01795 1.93310 1.95888 1.84844 1.89675 1.80967 1.81116 2.90331 3.21118 3.01326 2.94875 3.06188 2.91748 3.18143 3.02260 3.01322 2.93958 2.98846 2.94924 3.09122 2.96427 3.03885 3.05568 2.96527 3.09604 3.04490 3.29547 3.07569 3.07771 3.32875 3.07631 3.09452 3.11631 3.23141 3.33600 3.10615 3.06779 3.41803 2.97878 3.01028 3.15351 3.15775 3.22529 3.31087 0.96714 -1.06928 2.82579 -0.86649 -2.90292 0.99215 0.22720 2.30556 -1.79365 -1.59480 0.48356 2.66754 -1.34549 0.39977 -1.06093 0.92797 -2.81086 -3.09856 -1.10966 1.43469 0.81248 2.80138 -0.93745 2.39551 0.73223 -1.57277 3.04714 0.70938 -0.95390 1.84382 -2.54404 -0.38684 1.50849 -1.89204 0.00329 -2.45696 -0.36009 2.60092 -2.09751 0.68099 0.23078 1.81554 -1.68915 3.01117 0.89079 -0.98017 1.18331 -0.93706 -2.80802 -2.60665 1.55674 -0.46136 1.82270 -0.29710 -2.31519 -1.56592 2.56812 0.40013 0.21263 -1.93652 2.17868 0.07174 2.05608 -2.05755 -1.48384 0.50050 2.67006 2.00875 -2.29010 -0.12054 2.71482 0.88515 -1.72577 2.72774 1.00096 -0.82872 -0.87231 0.95350 -2.79349 -0.96769 0.99713 2.82293 -0.80103 -2.70233 1.08022 1.61016 -0.28231 -2.67420 1.71651 -0.09802 -1.99050 -2.53721 1.92788 -0.22842 -2.04651 1.26050 -0.55760 2.52207 -2.11312 0.40692 2.05492 -1.46409 0.18391 -2.82404 -0.59562 1.19476 0.62316 -1.06257 -1.17725 0.81348 2.69570 1.35505 -2.76249 -0.51699 -0.30462 1.86103 -2.17666 -0.57922 1.10665 0.06613 -1.70259 2.50540 1.66464 -0.10408 -2.17927 -2.24171 2.27275 0.19756 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 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1475.2497195292 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) -0.0516578029 PCM SMD-Coulomb. 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0.3238553 0.2534716 0.2150185 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= 5.67D-05 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22905050242 -1147.22905050 1 1.143315862900e+03 -5.661052408379e+03 1.895295254855e+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. 13747 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= 6.63D+01 1.36D+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= 2.02D+00 1.38D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.48D-02 1.08D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.92D-05 6.25D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.01D-07 2.29D-05. 75 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.12D-10 5.63D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 8.54D-14 2.19D-08. 1 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.88D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 756 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.116 -0.645 172.837 -2.464 -0.713 163.499 158.220 -0.822 161.343 -2.591 -0.758 150.882 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20650.500S Thu Jul 18 10:55:52 2024 -19.13002 -19.13001 -19.13001 -19.12926 -19.12900 -19.12717 -19.12233 -19.11956 -19.11878 -19.11776 -19.11625 -19.11434 -19.11390 -19.11243 -19.10822 -1.03160 -1.02473 -1.02359 -1.01976 -1.01777 -1.01470 -1.01354 -1.01006 -1.00431 -1.00418 -0.99847 -0.99406 -0.99382 -0.99167 -0.98943 -0.54613 -0.54425 -0.54341 -0.54029 -0.53863 -0.53651 -0.53312 -0.53017 -0.52855 -0.52367 -0.52295 -0.52259 -0.52210 -0.52048 -0.51274 -0.44357 -0.43752 -0.43401 -0.43222 -0.41875 -0.41229 -0.40401 -0.40210 -0.39995 -0.39284 -0.38540 -0.38503 -0.38012 -0.37518 -0.36329 -0.33190 -0.32988 -0.32921 -0.32868 -0.32676 -0.32548 -0.32480 -0.32318 -0.32136 -0.31782 -0.31701 -0.31609 -0.31555 -0.31465 -0.30928 -0.00103 0.02729 0.02996 0.04268 0.05564 0.06658 0.07232 0.07719 0.07781 0.09258 0.10404 0.10596 0.11097 0.11363 0.11601 0.12408 0.12468 0.12723 0.13636 0.14628 0.14881 0.15285 0.15721 0.16340 0.16591 0.17043 0.17386 0.17846 0.17994 0.18321 0.18621 0.19167 0.19499 0.19922 0.20539 0.20587 0.21183 0.21305 0.21405 0.21980 0.22678 0.23353 0.23435 0.23742 0.23999 0.24148 0.24718 0.25265 0.25608 0.25895 0.26102 0.26398 0.26655 0.26898 0.27278 0.27472 0.27712 0.28103 0.28324 0.28748 0.28931 0.29193 0.29456 0.29536 0.29906 0.29947 0.30623 0.31396 0.31540 0.32099 0.34269 0.36207 0.36950 0.37837 0.38503 0.39335 0.40008 0.42809 0.43585 0.44702 0.45800 0.46575 0.47125 0.47697 0.48372 0.49533 0.49678 0.50909 0.51893 0.52729 0.53174 0.53962 0.54610 0.55330 0.56098 0.56586 0.57377 0.57846 0.58057 0.58387 0.59452 0.59790 0.60870 0.61659 0.62280 0.62362 0.62919 0.64701 0.64950 0.66165 0.66961 0.67702 0.68342 0.68870 0.69756 0.71090 0.71143 0.71935 0.73292 0.77926 0.92946 0.93527 0.94736 0.95778 0.97293 0.98678 0.99009 0.99455 0.99706 1.00524 1.01240 1.01551 1.02256 1.02759 1.03054 1.03505 1.04738 1.05327 1.05702 1.06063 1.06650 1.07017 1.07579 1.08412 1.08496 1.09155 1.09277 1.09739 1.10520 1.10722 1.11454 1.11744 1.12547 1.12761 1.14035 1.14504 1.15187 1.15406 1.15997 1.17197 1.18710 1.19325 1.19927 1.22480 1.24064 1.25120 1.25715 1.26219 1.26873 1.28010 1.28990 1.29694 1.30633 1.31128 1.31478 1.31752 1.32610 1.33585 1.34205 1.34568 1.35232 1.35553 1.36472 1.37803 1.38955 1.39021 1.39954 1.40382 1.41803 1.42816 1.42996 1.44085 1.44677 1.46284 1.46430 1.47538 1.47725 1.49142 1.49825 1.49904 1.51387 1.51854 1.52523 1.53641 1.54601 1.55683 1.56769 1.57504 1.58214 1.58700 1.58981 1.60275 1.61034 1.62859 1.63144 1.64228 1.65110 1.65618 1.65991 1.67249 1.68489 1.68782 1.70381 1.72522 1.73245 1.73653 1.74569 1.74962 1.76235 1.77349 1.78760 1.79403 1.80824 1.82050 1.82492 1.84839 1.85309 1.86268 1.87415 1.89925 2.03403 2.04024 2.04294 2.05185 2.05929 2.06450 2.17272 2.18437 2.18708 2.22430 2.24096 2.27296 2.27936 2.30213 2.32458 2.32833 2.32962 2.34229 2.35270 2.36047 2.36898 2.38511 2.40511 2.41637 2.44015 2.44541 2.46225 2.46902 2.47626 2.50356 2.53627 2.54813 2.55203 2.56820 2.58145 2.59192 2.59900 2.65265 2.69129 2.69846 2.69942 2.71642 2.71938 2.72803 2.73181 2.74372 2.74534 2.75476 2.76454 2.77170 2.78793 2.79553 2.81555 2.84752 2.85597 2.87016 2.89019 2.90857 2.92920 2.94363 3.07524 3.07873 3.08128 3.08677 3.08752 3.09550 3.09667 3.10293 3.10777 3.11069 3.11293 3.11710 3.12120 3.12338 3.13516 3.13909 3.14375 3.14678 3.15484 3.15878 3.16239 3.16607 3.16969 3.17326 3.17720 3.18096 3.19303 3.20426 3.21413 3.22650 3.29187 3.30645 3.31210 3.31431 3.32248 3.32927 3.33337 3.34868 3.36081 3.36624 3.37158 3.37752 3.38072 3.39287 3.40983 3.68866 3.69497 3.69906 3.70267 3.71820 3.72674 3.73190 3.73760 3.74023 3.75541 3.76265 3.76668 3.78714 3.79696 3.86744 3.91349 3.91823 3.92117 3.92596 3.92961 3.93273 3.94003 3.94620 3.94949 3.95157 3.96276 3.97160 3.99434 4.00692 4.03362 4.97038 5.00636 5.01718 5.02230 5.03082 5.04460 5.04802 5.05992 5.06044 5.07841 5.08262 5.09013 5.09896 5.15890 5.21328 5.35957 5.38663 5.40391 5.41811 5.42867 5.44370 5.45134 5.46492 5.47944 5.48659 5.49795 5.50569 5.52619 5.54976 5.59721 5.65628 5.67011 5.67164 5.67293 5.67724 5.67872 5.69926 5.71379 5.72614 5.73588 5.75717 5.75979 5.77621 5.79004 5.80351 49.88377 49.89069 49.90153 49.90786 49.91173 49.91787 49.92313 49.92884 49.93628 49.94410 49.95133 49.96097 49.97176 49.97403 50.00828 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 -0.731299 0.335246 0.401165 -0.795681 0.406723 -0.735843 0.367992 0.355334 0.361348 -0.720720 0.369269 -0.838966 0.438327 -0.836951 0.408623 0.460335 -0.858767 0.431360 0.425276 -0.738646 0.404439 0.334615 -0.762498 0.363157 0.388456 -0.688150 0.318632 0.378637 -0.771030 0.385162 0.376784 -0.744025 0.386053 0.361626 -0.754608 0.355360 0.401527 -0.754892 0.416104 0.344142 -0.728323 0.371146 0.366863 0.372675 0.374026 -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 0.009590 -0.033625 -0.006503 -0.016205 0.000526 0.032007 -0.002131 0.000408 -0.010885 0.009119 -0.009084 0.003653 0.002279 0.005354 0.015498 0.00000 2.43461573e+00 5.16881437e-01 7.90381300e-01 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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/CONF84/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/ CONF84 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 1475.2497195292 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) -0.0516578029 PCM SMD-Coulomb. 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2.930640 3.753116 6.395434 7.334425 6.277141 6.227423 5.632921 5.884314 5.586717 5.845473 4.977698 0.979021 0.000000 5.232064 6.230186 3.462240 4.525614 4.178401 5.193191 5.184056 4.991537 4.470325 5.324329 4.911316 3.207549 2.968768 4.271845 3.628154 4.937484 3.009292 2.109561 3.337776 1.857974 2.118399 2.493903 6.845237 7.776054 6.506410 6.033544 5.481216 5.530222 6.289219 6.486436 5.873884 0.977476 1.545510 0.000000 4.458596 6.928731 3.071895 6.336761 6.212030 5.667508 5.799083 7.053290 4.714877 6.129696 5.396577 2.801004 1.838904 4.074897 3.724000 4.124496 3.810478 3.312263 4.701118 4.187471 3.574142 4.748688 6.239772 7.171426 6.313921 6.550966 5.819700 6.477876 4.718271 5.214667 3.980215 2.806243 1.835982 3.162234 0.000000 5.151255 7.779253 3.869111 7.279899 7.146833 6.240874 6.484242 7.973803 5.271294 6.974831 6.266382 3.460665 2.485120 4.976866 4.675688 4.960844 4.733033 4.190107 5.629460 4.873967 4.270810 5.310752 7.034642 7.943781 7.179543 7.492473 6.754223 7.436938 5.375411 5.928154 4.575140 3.437809 2.469905 3.821683 0.965022 0.000000 3.716594 6.891257 3.201816 6.256346 6.258095 6.063015 6.077379 7.004760 5.145003 6.180437 5.346910 3.210325 2.344000 3.812205 3.464816 3.656132 3.612897 3.336842 4.568814 4.795245 4.158269 5.463067 5.484667 6.387796 5.672500 6.142938 5.450741 6.163390 3.959872 4.422659 3.138661 3.300047 2.405950 3.763303 0.985168 1.558168 0.000000 2.722166 7.025800 3.963698 6.371902 6.587910 6.964901 6.791321 7.143936 6.146836 6.507774 5.558694 4.343750 3.703609 3.814810 3.539226 3.269575 3.805464 3.956686 4.741253 6.056605 5.419129 6.842209 4.241190 5.042783 4.684078 5.622910 5.055252 5.834681 2.824061 3.141890 1.866425 4.567004 3.851305 5.096739 2.760372 3.207663 1.777588 0.000000 1.741184 7.005074 4.256396 5.791622 6.134220 7.313251 7.036169 6.504659 6.534707 6.519704 5.560098 4.742708 4.166160 3.783923 3.324089 3.302312 3.265451 3.544085 4.161138 6.083856 5.568092 6.939123 3.618811 4.412055 4.079427 5.126739 4.698669 5.271321 2.941827 2.944559 2.117581 4.421905 3.877690 5.023300 3.238858 3.804024 2.321685 0.990873 0.000000 3.209409 7.939484 4.845555 7.264775 7.519153 7.794332 7.668675 8.006470 6.957215 7.440372 6.490401 5.148825 4.440367 4.754943 4.501126 4.148621 4.672379 4.782287 5.612020 6.912037 6.271557 7.664638 4.801088 5.501960 5.373676 6.467936 5.941817 6.706537 3.411668 3.716769 2.444303 5.249523 4.493505 5.853345 3.273951 3.472313 2.321937 0.965637 1.561666 0.000000 6.520672 3.432262 4.027984 2.716283 1.732290 4.188209 3.574035 3.200385 4.199974 2.798071 3.030098 4.357703 4.977836 3.859624 3.683065 4.832019 3.924345 3.978423 3.362071 2.808034 3.189004 3.324001 6.529552 7.278719 5.720220 4.248639 3.895231 3.669966 6.575347 6.570330 6.758745 4.685711 5.156284 3.987855 6.167965 7.042788 6.419254 7.071633 6.843156 8.028117 0.000000 6.339128 3.887787 3.521878 3.149901 2.247091 3.833172 3.407060 3.666899 3.678579 3.078224 3.175456 3.680040 4.243237 3.743523 3.496441 4.723236 3.663164 3.499237 3.289183 1.830578 2.301136 2.384904 6.703932 7.528226 5.989902 4.717927 4.235817 4.166826 6.475324 6.568284 6.532565 3.908042 4.363431 3.124342 5.424266 6.256212 5.784602 6.640787 6.487213 7.578481 0.980314 0.000000 0.977422 6.616539 5.088100 4.760289 5.381594 7.936056 7.405313 5.376022 7.340420 6.343380 5.421391 5.834142 5.545721 3.854486 3.324834 3.444581 3.057336 3.806997 3.546756 6.669890 6.332358 7.620835 1.859642 2.554005 2.360573 3.751190 3.727999 3.912059 3.161119 2.485154 2.942258 5.301853 5.119964 5.809125 5.058821 5.793559 4.279256 3.084570 2.201471 3.596462 6.531477 6.475765 0.000000 6.503252 2.465912 3.611053 3.067988 2.182191 3.581811 2.828417 3.720117 3.691993 1.831835 2.183890 4.049018 4.783335 3.342459 3.409130 4.292939 4.083080 4.267386 3.629790 3.136908 3.229962 3.659392 6.199327 6.936826 5.384292 3.864847 3.391546 3.492601 6.039992 6.090231 6.325870 5.089753 5.399096 4.411078 6.135912 7.018993 6.319573 6.862645 6.706109 7.826997 0.979055 1.541599 6.407093 0.000000 0.983414 6.376867 4.375918 3.984016 4.514462 7.252157 6.799710 4.575437 6.593270 5.910791 5.036863 4.986016 4.635881 3.483092 2.659315 3.413128 1.757800 2.353069 2.418739 5.417648 5.193513 6.360961 3.063971 3.880006 3.151967 3.899166 3.738619 3.737732 3.775269 3.383087 3.385508 3.822112 3.754515 4.374921 4.086952 4.882993 3.506778 2.954316 2.088459 3.637216 5.596546 5.396559 1.536504 5.642580 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3433,.3456,1.2015;-2.0389,-2.6962,-2.0854;-.9764,.9813,-1.2107;-.4622,-2.4615,2.2129;-1.3677,-2.2449,1.8753;-3.7423,.3795,-2.389;-3.2915,-.465,-2.1986;-.5811,-2.8622,3.0824;-3.1304,1.0412,-2.0272;-2.2046,-1.8723,-1.611;-1.3288,-1.4417,-1.5009;-1.5541,1.7721,-1.1364;-.96,2.4677,-.7868;.09,-.4642,-1.0616;.3141,-.2753,-.1185;.9149,-.2984,-1.575;.6672,-.0319,1.5902;.1683,.7329,1.9569;.2883,-.8476,1.9804;-2.9329,1.0721,1.1368;-2.5255,1.3272,.274;-3.8256,1.4391,1.1227;3.4953,-1.916,-.4743;4.1919,-2.5743,-.5859;2.6695,-2.4167,-.2827;.999,-3.0712,-.1356;.5997,-2.3293,-.6246;.5923,-2.9925,.7495;2.507,-.0131,-2.3126;2.9758,-.6724,-1.7633;2.6624,.8393,-1.8592;-.6954,2.2385,2.3726;-.3443,2.7517,1.6164;-1.5692,1.9242,2.0675;.3465,3.4442,.0626;.4235,4.3987,-.0565;1.2236,3.0674,-.181;2.7346,2.253,-.6428;3.0305,1.6314,.0698;3.4616,2.8759,-.7692;-2.8361,-1.7342,1.1114;-2.899,-.7578,1.1731;3.5468,-.4305,.6433;-2.6714,-1.8974,.1602;2.4045,.1994,1.4553; 0.3238553 0.2534716 0.2150185 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= 5.67D-05 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22905050252 -1147.22905050 1 1.143315949096e+03 -5.661052431924e+03 1.895295192205e+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. PT273S Thu Jul 18 10:56:12 2024 -19.13002 -19.13001 -19.13001 -19.12926 -19.12900 -19.12717 -19.12234 -19.11956 -19.11878 -19.11777 -19.11625 -19.11434 -19.11390 -19.11243 -19.10822 -1.03160 -1.02473 -1.02359 -1.01976 -1.01777 -1.01470 -1.01354 -1.01006 -1.00431 -1.00418 -0.99847 -0.99406 -0.99382 -0.99167 -0.98943 -0.54613 -0.54425 -0.54341 -0.54029 -0.53863 -0.53651 -0.53312 -0.53017 -0.52855 -0.52367 -0.52295 -0.52259 -0.52210 -0.52048 -0.51274 -0.44357 -0.43752 -0.43401 -0.43222 -0.41875 -0.41229 -0.40401 -0.40210 -0.39995 -0.39284 -0.38540 -0.38503 -0.38012 -0.37518 -0.36329 -0.33190 -0.32988 -0.32921 -0.32868 -0.32676 -0.32548 -0.32480 -0.32318 -0.32136 -0.31782 -0.31701 -0.31609 -0.31555 -0.31465 -0.30928 -0.00103 0.02729 0.02996 0.04268 0.05564 0.06658 0.07232 0.07719 0.07781 0.09258 0.10404 0.10596 0.11097 0.11363 0.11601 0.12408 0.12468 0.12723 0.13636 0.14628 0.14881 0.15285 0.15721 0.16340 0.16591 0.17043 0.17386 0.17846 0.17994 0.18321 0.18621 0.19167 0.19499 0.19922 0.20539 0.20587 0.21183 0.21305 0.21405 0.21980 0.22678 0.23353 0.23435 0.23742 0.23999 0.24148 0.24718 0.25265 0.25608 0.25895 0.26102 0.26398 0.26655 0.26898 0.27278 0.27472 0.27712 0.28103 0.28324 0.28748 0.28931 0.29193 0.29456 0.29536 0.29906 0.29947 0.30623 0.31396 0.31540 0.32099 0.34269 0.36207 0.36950 0.37837 0.38503 0.39335 0.40008 0.42809 0.43585 0.44702 0.45800 0.46575 0.47125 0.47697 0.48372 0.49533 0.49678 0.50909 0.51893 0.52729 0.53174 0.53962 0.54610 0.55330 0.56098 0.56586 0.57377 0.57846 0.58057 0.58387 0.59452 0.59790 0.60869 0.61659 0.62280 0.62362 0.62919 0.64700 0.64950 0.66165 0.66961 0.67702 0.68342 0.68870 0.69756 0.71090 0.71143 0.71935 0.73292 0.77926 0.92946 0.93527 0.94736 0.95778 0.97293 0.98678 0.99009 0.99455 0.99706 1.00524 1.01240 1.01551 1.02256 1.02759 1.03054 1.03505 1.04738 1.05327 1.05702 1.06063 1.06650 1.07017 1.07579 1.08412 1.08496 1.09155 1.09277 1.09739 1.10520 1.10722 1.11454 1.11744 1.12547 1.12761 1.14035 1.14504 1.15187 1.15406 1.15997 1.17197 1.18710 1.19325 1.19927 1.22480 1.24064 1.25120 1.25715 1.26219 1.26873 1.28010 1.28990 1.29694 1.30633 1.31128 1.31478 1.31752 1.32610 1.33585 1.34205 1.34568 1.35232 1.35553 1.36472 1.37803 1.38955 1.39021 1.39954 1.40382 1.41803 1.42816 1.42996 1.44085 1.44677 1.46284 1.46430 1.47538 1.47725 1.49142 1.49825 1.49904 1.51387 1.51854 1.52523 1.53641 1.54601 1.55683 1.56769 1.57504 1.58214 1.58700 1.58981 1.60275 1.61034 1.62859 1.63144 1.64228 1.65110 1.65618 1.65991 1.67249 1.68489 1.68782 1.70381 1.72522 1.73245 1.73653 1.74569 1.74962 1.76235 1.77349 1.78760 1.79403 1.80824 1.82050 1.82492 1.84839 1.85309 1.86268 1.87415 1.89925 2.03403 2.04024 2.04294 2.05185 2.05929 2.06450 2.17272 2.18437 2.18708 2.22430 2.24096 2.27296 2.27936 2.30213 2.32458 2.32833 2.32962 2.34229 2.35270 2.36047 2.36898 2.38511 2.40511 2.41637 2.44015 2.44541 2.46225 2.46902 2.47626 2.50356 2.53627 2.54812 2.55203 2.56820 2.58145 2.59192 2.59900 2.65265 2.69129 2.69846 2.69942 2.71642 2.71938 2.72803 2.73181 2.74372 2.74534 2.75476 2.76454 2.77170 2.78793 2.79553 2.81555 2.84752 2.85597 2.87016 2.89019 2.90857 2.92920 2.94363 3.07524 3.07873 3.08127 3.08677 3.08752 3.09550 3.09667 3.10293 3.10777 3.11069 3.11293 3.11710 3.12120 3.12338 3.13516 3.13909 3.14375 3.14678 3.15484 3.15878 3.16239 3.16607 3.16969 3.17326 3.17720 3.18096 3.19303 3.20426 3.21413 3.22650 3.29187 3.30645 3.31210 3.31431 3.32248 3.32927 3.33337 3.34868 3.36081 3.36624 3.37158 3.37752 3.38072 3.39287 3.40983 3.68866 3.69497 3.69906 3.70267 3.71820 3.72673 3.73190 3.73760 3.74023 3.75541 3.76265 3.76668 3.78714 3.79696 3.86743 3.91349 3.91823 3.92117 3.92596 3.92961 3.93273 3.94003 3.94620 3.94949 3.95157 3.96276 3.97160 3.99434 4.00692 4.03362 4.97038 5.00636 5.01718 5.02230 5.03082 5.04460 5.04802 5.05992 5.06044 5.07841 5.08262 5.09013 5.09896 5.15890 5.21328 5.35957 5.38663 5.40391 5.41811 5.42867 5.44370 5.45134 5.46492 5.47944 5.48659 5.49795 5.50569 5.52619 5.54976 5.59721 5.65628 5.67011 5.67164 5.67293 5.67724 5.67872 5.69926 5.71379 5.72614 5.73588 5.75717 5.75979 5.77621 5.79004 5.80351 49.88377 49.89069 49.90152 49.90786 49.91172 49.91787 49.92313 49.92884 49.93628 49.94410 49.95133 49.96097 49.97176 49.97403 50.00828 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 -0.731300 0.335245 0.401165 -0.795683 0.406724 -0.735844 0.367993 0.355334 0.361349 -0.720719 0.369269 -0.838968 0.438328 -0.836953 0.408624 0.460336 -0.858766 0.431360 0.425276 -0.738648 0.404439 0.334616 -0.762499 0.363157 0.388457 -0.688151 0.318632 0.378638 -0.771030 0.385162 0.376784 -0.744026 0.386053 0.361626 -0.754610 0.355361 0.401527 -0.754892 0.416104 0.344142 -0.728322 0.371146 0.366863 0.372674 0.374026 -0.00000 6.1882 1.3138 2.0090 6.6374 -117.1766 -75.6538 -127.6471 1.3826 -19.3799 -5.4622 -10.3508 31.1720 -20.8212 1.3826 -19.3799 -5.4622 159.8408 102.0311 57.8241 54.0528 17.4239 43.3147 11.5690 -76.4213 -23.5027 -33.6724 -3441.4526 -1785.4504 -1671.0889 -205.4381 -491.3929 132.5186 -95.5037 -90.4076 -137.3584 -649.9462 -1117.1179 -572.7805 95.2540 -12.1041 72.9134 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF84 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2290505 RMSD=8.346e-09 Dipole=0.0181024,-2.3247816,-1.1892413 Quadrupole=6.0187012,-22.745166,16.7264648,11.0771933,-10.1374365,-0.9963931 PG=C01 [X(H30O15)] 0 -0.168984824 -3.3070993539 -1.3215200356 0 -2.4976653297 2.4592654132 1.8957327623 0 0.2208282074 1.6401623003 -0.816645659 0 -0.1357562111 -1.2893215234 3.0730098621 0 0.1105790944 -0.3388890358 3.2028027887 0 0.0110880994 4.4441769957 0.4059302615 0 -0.6035348199 3.8495848105 0.8764725837 0 0.185540831 -1.7653204041 3.848157602 0 0.4853490904 3.8420304397 -0.190480382 0 -1.5711063112 2.4328816155 1.6272202919 0 -1.5078024728 1.7351074397 0.9390773106 0 1.0115182038 2.1719881513 -1.0544968809 0 1.5074284149 1.5960999256 -1.6722529125 0 -1.0460915038 0.4922350577 -0.2456816066 0 -0.3913258972 -0.2131709727 -0.0244544745 0 -1.5454638491 0.1629337297 -1.0291243404 0 0.7454517514 -1.4637612983 0.4731789754 0 1.6778609451 -1.1704663131 0.3593561833 0 0.5652633805 -1.512003078 1.4356356925 0 2.459610585 1.8275688154 1.2569551834 0 1.9428610316 2.0489288778 0.4449210045 0 3.0115436623 2.5995761669 1.4336288158 0 -2.8463247149 -2.77415978 -0.6186404713 0 -3.6109238044 -3.3589869916 -0.552693347 0 -2.7823994814 -2.3038872495 0.2440961182 0 -2.5604622159 -1.1585090292 1.6149723901 0 -2.2248844224 -0.4443046926 1.0437868055 0 -1.8002588662 -1.3444918049 2.2002101346 0 -2.3712828523 -0.6268686454 -2.3909465389 0 -2.6355098829 -1.4197323921 -1.8832483285 0 -1.5496104945 -0.8919550453 -2.8500986605 0 3.2767858662 -0.5072072373 -0.07550811 0 3.0249319148 -0.2658100353 -0.9902648492 0 3.1681136815 0.3208625018 0.4323792677 0 2.2692012825 0.2010907116 -2.5970329248 0 2.8224509373 0.3502234436 -3.3735260365 0 1.5513328508 -0.4082208178 -2.8867932094 0 0.1740332305 -1.457499677 -3.2891341428 0 0.0997731455 -2.2034541197 -2.6411626211 0 0.269875162 -1.8695034035 -4.1571908144 0 0.4814418551 1.3532057876 3.1926420458 0 1.2135645599 1.5103135597 2.5599267598 0 -1.1293237343 -3.2543718721 -1.147387111 0 -0.2954018816 1.7580001811 2.7553743575 0 0.2173447524 -2.7315111737 -0.623988182 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:-.169,-3.3071,-1.3215;-2.4977,2.4593,1.8957;.2208,1.6402,-.8166;-.1358,-1.2893,3.073;.1106,-.3389,3.2028;.0111,4.4442,.4059;-.6035,3.8496,.8765;.1855,-1.7653,3.8482;.4853,3.842,-.1905;-1.5711,2.4329,1.6272;-1.5078,1.7351,.9391;1.0115,2.172,-1.0545;1.5074,1.5961,-1.6723;-1.0461,.4922,-.2457;-.3913,-.2132,-.0245;-1.5455,.1629,-1.0291;.7455,-1.4638,.4732;1.6779,-1.1705,.3594;.5653,-1.512,1.4356;2.4596,1.8276,1.257;1.9429,2.0489,.4449;3.0115,2.5996,1.4336;-2.8463,-2.7742,-.6186;-3.6109,-3.359,-.5527;-2.7824,-2.3039,.2441;-2.5605,-1.1585,1.615;-2.2249,-.4443,1.0438;-1.8003,-1.3445,2.2002;-2.3713,-.6269,-2.3909;-2.6355,-1.4197,-1.8832;-1.5496,-.892,-2.8501;3.2768,-.5072,-.0755;3.0249,-.2658,-.9903;3.1681,.3209,.4324;2.2692,.2011,-2.597;2.8225,.3502,-3.3735;1.5513,-.4082,-2.8868;.174,-1.4575,-3.2891;.0998,-2.2035,-2.6412;.2699,-1.8695,-4.1572;.4814,1.3532,3.1926;1.2136,1.5103,2.5599;-1.1293,-3.2544,-1.1474;-.2954,1.758,2.7554;.2173,-2.7315,-.624; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF84/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/ CONF84 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 1475.2497195292 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) -0.0516578029 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.001745 0.000000 4.988211 3.926593 0.000000 4.835744 4.584376 4.882463 0.000000 5.418295 4.042405 4.481603 0.990378 0.000000 7.943475 3.528913 3.066135 6.325178 5.541671 0.000000 7.499209 2.561174 2.903062 5.608204 4.844077 0.976069 0.000000 5.406324 5.372028 5.775720 0.964708 1.567421 7.101917 6.401618 0.000000 7.267562 3.893931 2.304404 6.112848 5.397676 0.971190 1.524504 6.916854 0.000000 6.603665 0.965042 3.132397 4.243269 3.604614 2.835524 1.872662 5.063919 3.085246 0.000000 5.685647 1.555449 2.465713 3.947575 3.470601 3.151243 2.300573 4.856249 3.112504 0.982058 0.000000 5.611175 4.593556 0.982142 5.507560 5.024022 2.880373 3.025123 6.341976 1.952542 3.732241 3.242249 0.000000 5.193721 5.432895 1.545751 5.791652 5.427848 3.830068 4.003793 6.597080 2.878281 4.589565 3.991239 0.979386 0.000000 4.044958 3.249912 1.802449 3.875096 3.731045 4.142472 3.567476 4.834562 3.683678 2.747637 1.778078 2.776600 3.126354 0.000000 3.362173 3.907135 2.106453 3.289027 3.268471 4.694471 4.166856 4.211777 4.152202 3.334892 2.443502 2.952616 3.097413 0.987551 0.000000 3.744505 3.838570 2.312388 4.574257 4.572036 4.776116 4.255576 5.522900 4.285239 3.494208 2.519319 3.251938 3.433327 0.985695 1.575706 0.000000 2.730391 5.285036 3.401943 2.750650 3.019809 5.953784 5.496732 3.434373 5.353459 4.677828 3.940429 3.952627 3.813953 2.748147 1.761783 3.186118 0.000000 3.286546 5.741988 3.377212 3.266076 3.351579 5.857006 5.538329 3.840912 5.181653 5.014717 4.350504 3.689850 3.436622 3.248163 2.311982 3.754418 0.984055 0.000000 3.370964 5.036288 3.889416 1.794996 2.169289 6.069883 5.515920 2.455325 5.596098 4.490311 3.884314 4.468970 4.495214 3.072501 2.175751 3.651797 0.980366 1.585212 0.000000 6.318454 5.038022 3.057301 4.443983 3.741365 3.683225 3.690010 4.979415 3.170305 4.092698 3.981201 2.749256 3.088768 4.041161 3.732890 4.902835 3.792822 3.225683 3.843594 0.000000 6.022229 4.689510 2.173485 4.729843 4.082260 3.077415 3.148449 5.405432 2.396516 3.727361 3.499965 1.769406 2.208411 3.440068 3.284180 4.230626 3.711277 3.231416 3.944557 0.987639 0.000000 7.252270 5.530336 3.711105 5.264655 4.492232 3.668985 3.865454 5.733111 3.250090 4.589765 4.627783 3.220823 3.593860 4.870870 4.649417 5.724395 4.750616 4.140772 4.784284 0.965318 1.556547 0.000000 2.818903 5.816560 5.378929 4.814583 5.410846 7.830641 7.151186 5.492017 7.420064 5.812345 4.954959 6.287869 6.258150 3.748236 3.597046 3.238403 3.976188 4.898629 4.177562 7.269575 6.879655 8.209962 0.000000 3.527142 6.409851 6.304244 5.431945 6.088869 8.656056 7.940429 6.026641 8.292485 6.516028 5.709492 7.225681 7.211368 4.637298 4.532219 4.110601 4.860278 5.795921 4.980496 8.186976 7.815709 9.127268 0.964875 0.000000 3.207417 5.049416 5.069524 4.004600 4.580883 7.305213 6.558397 4.699785 6.974191 5.081067 4.291978 6.009461 6.106138 3.327604 3.187546 3.039129 3.633734 4.603461 3.640562 6.750813 6.427708 7.683015 0.984661 1.560308 0.000000 4.354147 3.629196 4.634750 2.832346 3.213634 6.282097 5.427334 3.591082 6.127154 3.725193 3.152450 5.565727 5.911130 2.912097 2.878635 3.125329 3.510832 4.420418 3.150759 5.852005 5.651248 6.723343 2.771475 3.262568 1.800125 0.000000 4.244643 3.038246 3.713182 3.032533 3.182272 5.413288 4.592848 3.926796 5.219334 3.007660 2.296739 4.660696 5.046809 1.982268 2.134596 2.264357 3.191831 4.028297 3.013047 5.210695 4.893358 6.069379 2.928835 3.600726 2.099613 0.974142 0.000000 4.349192 3.879130 4.700465 1.880264 2.380700 6.325275 5.492073 2.614618 6.151375 3.827451 3.340646 5.555613 5.880803 3.150352 2.866027 3.572933 3.078556 3.939079 2.491652 5.394273 5.348578 6.268713 3.329283 3.862017 2.389858 0.977242 1.525765 0.000000 3.630072 5.283542 3.786409 5.940643 6.126386 6.262086 5.817181 6.838117 5.742252 5.113513 4.172959 4.589449 4.527970 2.758747 3.113143 1.777730 4.314816 4.924960 4.904029 6.532150 5.814970 7.349295 2.824463 3.518573 3.150374 4.045469 3.442696 4.681856 0.000000 3.156175 5.417225 4.319637 5.552501 5.880233 6.828635 6.285753 6.397404 6.347549 5.319679 4.380669 5.185374 5.128713 2.977162 3.153929 2.102988 4.121358 4.867913 4.611773 6.809265 6.197860 7.684122 1.864980 2.546079 2.308441 3.508763 3.112492 4.168685 0.977858 0.000000 3.174209 5.886629 3.698784 6.102467 6.300772 6.442966 6.104473 6.974249 5.798728 5.576862 4.610972 4.378506 4.113785 2.992073 3.128360 2.104461 4.079025 4.560125 4.819198 6.351185 5.630569 7.165559 3.194302 3.951371 3.617646 4.585819 3.977277 5.076734 0.977874 1.546779 0.000000 4.611429 6.784544 3.807802 4.708536 4.560759 5.950863 5.911412 5.151097 5.169256 5.919921 5.380487 3.642519 3.178698 4.440170 3.680232 4.961105 2.761106 1.784819 3.262748 2.809700 2.929852 3.464095 6.551836 7.470000 6.328028 6.111905 5.614727 5.626395 6.105428 6.249469 5.580366 0.000000 4.422700 6.801037 3.394977 5.248593 5.106918 5.763384 5.795425 5.806979 4.895252 5.937822 5.317115 3.162407 2.496925 4.207406 3.550546 4.590626 2.961889 2.110564 3.672596 3.122791 2.930640 3.753116 6.395434 7.334425 6.277141 6.227423 5.632921 5.884314 5.586717 5.845473 4.977698 0.979021 0.000000 5.232064 6.230186 3.462240 4.525614 4.178401 5.193191 5.184056 4.991537 4.470325 5.324329 4.911316 3.207549 2.968768 4.271845 3.628154 4.937484 3.009292 2.109561 3.337776 1.857974 2.118399 2.493903 6.845237 7.776054 6.506410 6.033544 5.481216 5.530222 6.289219 6.486436 5.873884 0.977476 1.545510 0.000000 4.458596 6.928731 3.071895 6.336761 6.212030 5.667508 5.799083 7.053290 4.714877 6.129696 5.396577 2.801004 1.838904 4.074897 3.724000 4.124496 3.810478 3.312263 4.701118 4.187471 3.574142 4.748688 6.239772 7.171426 6.313921 6.550966 5.819700 6.477876 4.718271 5.214667 3.980215 2.806243 1.835982 3.162234 0.000000 5.151255 7.779253 3.869111 7.279899 7.146833 6.240874 6.484242 7.973803 5.271294 6.974831 6.266382 3.460665 2.485120 4.976866 4.675688 4.960844 4.733033 4.190107 5.629460 4.873967 4.270810 5.310752 7.034642 7.943781 7.179543 7.492473 6.754223 7.436938 5.375411 5.928154 4.575140 3.437809 2.469905 3.821683 0.965022 0.000000 3.716594 6.891257 3.201816 6.256346 6.258095 6.063015 6.077379 7.004760 5.145003 6.180437 5.346910 3.210325 2.344000 3.812205 3.464816 3.656132 3.612897 3.336842 4.568814 4.795245 4.158269 5.463067 5.484667 6.387796 5.672500 6.142938 5.450741 6.163390 3.959872 4.422659 3.138661 3.300047 2.405950 3.763303 0.985168 1.558168 0.000000 2.722166 7.025800 3.963698 6.371902 6.587910 6.964901 6.791321 7.143936 6.146836 6.507774 5.558694 4.343750 3.703609 3.814810 3.539226 3.269575 3.805464 3.956686 4.741253 6.056605 5.419129 6.842209 4.241190 5.042783 4.684078 5.622910 5.055252 5.834681 2.824061 3.141890 1.866425 4.567004 3.851305 5.096739 2.760372 3.207663 1.777588 0.000000 1.741184 7.005074 4.256396 5.791622 6.134220 7.313251 7.036169 6.504659 6.534707 6.519704 5.560098 4.742708 4.166160 3.783923 3.324089 3.302312 3.265451 3.544085 4.161138 6.083856 5.568092 6.939123 3.618811 4.412055 4.079427 5.126739 4.698669 5.271321 2.941827 2.944559 2.117581 4.421905 3.877690 5.023300 3.238858 3.804024 2.321685 0.990873 0.000000 3.209409 7.939484 4.845555 7.264775 7.519153 7.794332 7.668675 8.006470 6.957215 7.440372 6.490401 5.148825 4.440367 4.754943 4.501126 4.148621 4.672379 4.782287 5.612020 6.912037 6.271557 7.664638 4.801088 5.501960 5.373676 6.467936 5.941817 6.706537 3.411668 3.716769 2.444303 5.249523 4.493505 5.853345 3.273951 3.472313 2.321937 0.965637 1.561666 0.000000 6.520672 3.432262 4.027984 2.716283 1.732290 4.188209 3.574035 3.200385 4.199974 2.798071 3.030098 4.357703 4.977836 3.859624 3.683065 4.832019 3.924345 3.978423 3.362071 2.808034 3.189004 3.324001 6.529552 7.278719 5.720220 4.248639 3.895231 3.669966 6.575347 6.570330 6.758745 4.685711 5.156284 3.987855 6.167965 7.042788 6.419254 7.071633 6.843156 8.028117 0.000000 6.339128 3.887787 3.521878 3.149901 2.247091 3.833172 3.407060 3.666899 3.678579 3.078224 3.175456 3.680040 4.243237 3.743523 3.496441 4.723236 3.663164 3.499237 3.289183 1.830578 2.301136 2.384904 6.703932 7.528226 5.989902 4.717927 4.235817 4.166826 6.475324 6.568284 6.532565 3.908042 4.363431 3.124342 5.424266 6.256212 5.784602 6.640787 6.487213 7.578481 0.980314 0.000000 0.977422 6.616539 5.088100 4.760289 5.381594 7.936056 7.405313 5.376022 7.340420 6.343380 5.421391 5.834142 5.545721 3.854486 3.324834 3.444581 3.057336 3.806997 3.546756 6.669890 6.332358 7.620835 1.859642 2.554005 2.360573 3.751190 3.727999 3.912059 3.161119 2.485154 2.942258 5.301853 5.119964 5.809125 5.058821 5.793559 4.279256 3.084570 2.201471 3.596462 6.531477 6.475765 0.000000 6.503252 2.465912 3.611053 3.067988 2.182191 3.581811 2.828417 3.720117 3.691993 1.831835 2.183890 4.049018 4.783335 3.342459 3.409130 4.292939 4.083080 4.267386 3.629790 3.136908 3.229962 3.659392 6.199327 6.936826 5.384292 3.864847 3.391546 3.492601 6.039992 6.090231 6.325870 5.089753 5.399096 4.411078 6.135912 7.018993 6.319573 6.862645 6.706109 7.826997 0.979055 1.541599 6.407093 0.000000 0.983414 6.376867 4.375918 3.984016 4.514462 7.252157 6.799710 4.575437 6.593270 5.910791 5.036863 4.986016 4.635881 3.483092 2.659315 3.413128 1.757800 2.353069 2.418739 5.417648 5.193513 6.360961 3.063971 3.880006 3.151967 3.899166 3.738619 3.737732 3.775269 3.383087 3.385508 3.822112 3.754515 4.374921 4.086952 4.882993 3.506778 2.954316 2.088459 3.637216 5.596546 5.396559 1.536504 5.642580 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3433,.3456,1.2015;-2.0389,-2.6962,-2.0854;-.9764,.9813,-1.2107;-.4622,-2.4615,2.2129;-1.3677,-2.2449,1.8753;-3.7423,.3795,-2.389;-3.2915,-.465,-2.1986;-.5811,-2.8622,3.0824;-3.1304,1.0412,-2.0272;-2.2046,-1.8723,-1.611;-1.3288,-1.4417,-1.5009;-1.5541,1.7721,-1.1364;-.96,2.4677,-.7868;.09,-.4642,-1.0616;.3141,-.2753,-.1185;.9149,-.2984,-1.575;.6672,-.0319,1.5902;.1683,.7329,1.9569;.2883,-.8476,1.9804;-2.9329,1.0721,1.1368;-2.5255,1.3272,.274;-3.8256,1.4391,1.1227;3.4953,-1.916,-.4743;4.1919,-2.5743,-.5859;2.6695,-2.4167,-.2827;.999,-3.0712,-.1356;.5997,-2.3293,-.6246;.5923,-2.9925,.7495;2.507,-.0131,-2.3126;2.9758,-.6724,-1.7633;2.6624,.8393,-1.8592;-.6954,2.2385,2.3726;-.3443,2.7517,1.6164;-1.5692,1.9242,2.0675;.3465,3.4442,.0626;.4235,4.3987,-.0565;1.2236,3.0674,-.181;2.7346,2.253,-.6428;3.0305,1.6314,.0698;3.4616,2.8759,-.7692;-2.8361,-1.7342,1.1114;-2.899,-.7578,1.1731;3.5468,-.4305,.6433;-2.6714,-1.8974,.1602;2.4045,.1994,1.4553; 0.3238553 0.2534716 0.2150185 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= 5.67D-05 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22905050252 -1147.22905050 1 1.143315949096e+03 -5.661052431924e+03 1.895295192205e+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. PT21331.400S Thu Jul 18 11:19:59 2024 -19.13002 -19.13001 -19.13001 -19.12926 -19.12900 -19.12717 -19.12234 -19.11956 -19.11878 -19.11777 -19.11625 -19.11434 -19.11390 -19.11243 -19.10822 -1.03160 -1.02473 -1.02359 -1.01976 -1.01777 -1.01470 -1.01354 -1.01006 -1.00431 -1.00418 -0.99847 -0.99406 -0.99382 -0.99167 -0.98943 -0.54613 -0.54425 -0.54341 -0.54029 -0.53863 -0.53651 -0.53312 -0.53017 -0.52855 -0.52367 -0.52295 -0.52259 -0.52210 -0.52048 -0.51274 -0.44357 -0.43752 -0.43401 -0.43222 -0.41875 -0.41229 -0.40401 -0.40210 -0.39995 -0.39284 -0.38540 -0.38503 -0.38012 -0.37518 -0.36329 -0.33190 -0.32988 -0.32921 -0.32868 -0.32676 -0.32548 -0.32480 -0.32318 -0.32136 -0.31782 -0.31701 -0.31609 -0.31555 -0.31465 -0.30928 -0.00103 0.02729 0.02996 0.04268 0.05564 0.06658 0.07232 0.07719 0.07781 0.09258 0.10404 0.10596 0.11097 0.11363 0.11601 0.12408 0.12468 0.12723 0.13636 0.14628 0.14881 0.15285 0.15721 0.16340 0.16591 0.17043 0.17386 0.17846 0.17994 0.18321 0.18621 0.19167 0.19499 0.19922 0.20539 0.20587 0.21183 0.21305 0.21405 0.21980 0.22678 0.23353 0.23435 0.23742 0.23999 0.24148 0.24718 0.25265 0.25608 0.25895 0.26102 0.26398 0.26655 0.26898 0.27278 0.27472 0.27712 0.28103 0.28324 0.28748 0.28931 0.29193 0.29456 0.29536 0.29906 0.29947 0.30623 0.31396 0.31540 0.32099 0.34269 0.36207 0.36950 0.37837 0.38503 0.39335 0.40008 0.42809 0.43585 0.44702 0.45800 0.46575 0.47125 0.47697 0.48372 0.49533 0.49678 0.50909 0.51893 0.52729 0.53174 0.53962 0.54610 0.55330 0.56098 0.56586 0.57377 0.57846 0.58057 0.58387 0.59452 0.59790 0.60869 0.61659 0.62280 0.62362 0.62919 0.64700 0.64950 0.66165 0.66961 0.67702 0.68342 0.68870 0.69756 0.71090 0.71143 0.71935 0.73292 0.77926 0.92946 0.93527 0.94736 0.95778 0.97293 0.98678 0.99009 0.99455 0.99706 1.00524 1.01240 1.01551 1.02256 1.02759 1.03054 1.03505 1.04738 1.05327 1.05702 1.06063 1.06650 1.07017 1.07579 1.08412 1.08496 1.09155 1.09277 1.09739 1.10520 1.10722 1.11454 1.11744 1.12547 1.12761 1.14035 1.14504 1.15187 1.15406 1.15997 1.17197 1.18710 1.19325 1.19927 1.22480 1.24064 1.25120 1.25715 1.26219 1.26873 1.28010 1.28990 1.29694 1.30633 1.31128 1.31478 1.31752 1.32610 1.33585 1.34205 1.34568 1.35232 1.35553 1.36472 1.37803 1.38955 1.39021 1.39954 1.40382 1.41803 1.42816 1.42996 1.44085 1.44677 1.46284 1.46430 1.47538 1.47725 1.49142 1.49825 1.49904 1.51387 1.51854 1.52523 1.53641 1.54601 1.55683 1.56769 1.57504 1.58214 1.58700 1.58981 1.60275 1.61034 1.62859 1.63144 1.64228 1.65110 1.65618 1.65991 1.67249 1.68489 1.68782 1.70381 1.72522 1.73245 1.73653 1.74569 1.74962 1.76235 1.77349 1.78760 1.79403 1.80824 1.82050 1.82492 1.84839 1.85309 1.86268 1.87415 1.89925 2.03403 2.04024 2.04294 2.05185 2.05929 2.06450 2.17272 2.18437 2.18708 2.22430 2.24096 2.27296 2.27936 2.30213 2.32458 2.32833 2.32962 2.34229 2.35270 2.36047 2.36898 2.38511 2.40511 2.41637 2.44015 2.44541 2.46225 2.46902 2.47626 2.50356 2.53627 2.54812 2.55203 2.56820 2.58145 2.59192 2.59900 2.65265 2.69129 2.69846 2.69942 2.71642 2.71938 2.72803 2.73181 2.74372 2.74534 2.75476 2.76454 2.77170 2.78793 2.79553 2.81555 2.84752 2.85597 2.87016 2.89019 2.90857 2.92920 2.94363 3.07524 3.07873 3.08127 3.08677 3.08752 3.09550 3.09667 3.10293 3.10777 3.11069 3.11293 3.11710 3.12120 3.12338 3.13516 3.13909 3.14375 3.14678 3.15484 3.15878 3.16239 3.16607 3.16969 3.17326 3.17720 3.18096 3.19303 3.20426 3.21413 3.22650 3.29187 3.30645 3.31210 3.31431 3.32248 3.32927 3.33337 3.34868 3.36081 3.36624 3.37158 3.37752 3.38072 3.39287 3.40983 3.68866 3.69497 3.69906 3.70267 3.71820 3.72673 3.73190 3.73760 3.74023 3.75541 3.76265 3.76668 3.78714 3.79696 3.86743 3.91349 3.91823 3.92117 3.92596 3.92961 3.93273 3.94003 3.94620 3.94949 3.95157 3.96276 3.97160 3.99434 4.00692 4.03362 4.97038 5.00636 5.01718 5.02230 5.03082 5.04460 5.04802 5.05992 5.06044 5.07841 5.08262 5.09013 5.09896 5.15890 5.21328 5.35957 5.38663 5.40391 5.41811 5.42867 5.44370 5.45134 5.46492 5.47944 5.48659 5.49795 5.50569 5.52619 5.54976 5.59721 5.65628 5.67011 5.67164 5.67293 5.67724 5.67872 5.69926 5.71379 5.72614 5.73588 5.75717 5.75979 5.77621 5.79004 5.80351 49.88377 49.89069 49.90152 49.90786 49.91172 49.91787 49.92313 49.92884 49.93628 49.94410 49.95133 49.96097 49.97176 49.97403 50.00828 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 -0.731300 0.335245 0.401165 -0.795683 0.406724 -0.735844 0.367993 0.355334 0.361349 -0.720719 0.369269 -0.838968 0.438328 -0.836953 0.408624 0.460336 -0.858766 0.431360 0.425276 -0.738648 0.404439 0.334616 -0.762499 0.363157 0.388457 -0.688151 0.318632 0.378638 -0.771030 0.385162 0.376784 -0.744026 0.386053 0.361626 -0.754610 0.355361 0.401527 -0.754892 0.416104 0.344142 -0.728322 0.371146 0.366863 0.372674 0.374026 -0.00000 6.1882 1.3138 2.0090 6.6374 -117.1766 -75.6538 -127.6471 1.3826 -19.3799 -5.4622 -10.3508 31.1720 -20.8212 1.3826 -19.3799 -5.4622 159.8408 102.0311 57.8241 54.0528 17.4239 43.3147 11.5690 -76.4213 -23.5027 -33.6724 -3441.4526 -1785.4504 -1671.0889 -205.4381 -491.3929 132.5186 -95.5037 -90.4076 -137.3584 -649.9462 -1117.1179 -572.7805 95.2540 -12.1041 72.9134 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF84water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2290505 RMSD=8.346e-09 Dipole=0.0181024,-2.3247816,-1.1892413 Quadrupole=6.0187012,-22.745166,16.7264648,11.0771933,-10.1374365,-0.9963931 PG=C01 [X(H30O15)] 0 -0.168984824 -3.3070993539 -1.3215200356 0 -2.4976653297 2.4592654132 1.8957327623 0 0.2208282074 1.6401623003 -0.816645659 0 -0.1357562111 -1.2893215234 3.0730098621 0 0.1105790944 -0.3388890358 3.2028027887 0 0.0110880994 4.4441769957 0.4059302615 0 -0.6035348199 3.8495848105 0.8764725837 0 0.185540831 -1.7653204041 3.848157602 0 0.4853490904 3.8420304397 -0.190480382 0 -1.5711063112 2.4328816155 1.6272202919 0 -1.5078024728 1.7351074397 0.9390773106 0 1.0115182038 2.1719881513 -1.0544968809 0 1.5074284149 1.5960999256 -1.6722529125 0 -1.0460915038 0.4922350577 -0.2456816066 0 -0.3913258972 -0.2131709727 -0.0244544745 0 -1.5454638491 0.1629337297 -1.0291243404 0 0.7454517514 -1.4637612983 0.4731789754 0 1.6778609451 -1.1704663131 0.3593561833 0 0.5652633805 -1.512003078 1.4356356925 0 2.459610585 1.8275688154 1.2569551834 0 1.9428610316 2.0489288778 0.4449210045 0 3.0115436623 2.5995761669 1.4336288158 0 -2.8463247149 -2.77415978 -0.6186404713 0 -3.6109238044 -3.3589869916 -0.552693347 0 -2.7823994814 -2.3038872495 0.2440961182 0 -2.5604622159 -1.1585090292 1.6149723901 0 -2.2248844224 -0.4443046926 1.0437868055 0 -1.8002588662 -1.3444918049 2.2002101346 0 -2.3712828523 -0.6268686454 -2.3909465389 0 -2.6355098829 -1.4197323921 -1.8832483285 0 -1.5496104945 -0.8919550453 -2.8500986605 0 3.2767858662 -0.5072072373 -0.07550811 0 3.0249319148 -0.2658100353 -0.9902648492 0 3.1681136815 0.3208625018 0.4323792677 0 2.2692012825 0.2010907116 -2.5970329248 0 2.8224509373 0.3502234436 -3.3735260365 0 1.5513328508 -0.4082208178 -2.8867932094 0 0.1740332305 -1.457499677 -3.2891341428 0 0.0997731455 -2.2034541197 -2.6411626211 0 0.269875162 -1.8695034035 -4.1571908144 0 0.4814418551 1.3532057876 3.1926420458 0 1.2135645599 1.5103135597 2.5599267598 0 -1.1293237343 -3.2543718721 -1.147387111 0 -0.2954018816 1.7580001811 2.7553743575 0 0.2173447524 -2.7315111737 -0.623988182 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:-.169,-3.3071,-1.3215;-2.4977,2.4593,1.8957;.2208,1.6402,-.8166;-.1358,-1.2893,3.073;.1106,-.3389,3.2028;.0111,4.4442,.4059;-.6035,3.8496,.8765;.1855,-1.7653,3.8482;.4853,3.842,-.1905;-1.5711,2.4329,1.6272;-1.5078,1.7351,.9391;1.0115,2.172,-1.0545;1.5074,1.5961,-1.6723;-1.0461,.4922,-.2457;-.3913,-.2132,-.0245;-1.5455,.1629,-1.0291;.7455,-1.4638,.4732;1.6779,-1.1705,.3594;.5653,-1.512,1.4356;2.4596,1.8276,1.257;1.9429,2.0489,.4449;3.0115,2.5996,1.4336;-2.8463,-2.7742,-.6186;-3.6109,-3.359,-.5527;-2.7824,-2.3039,.2441;-2.5605,-1.1585,1.615;-2.2249,-.4443,1.0438;-1.8003,-1.3445,2.2002;-2.3713,-.6269,-2.3909;-2.6355,-1.4197,-1.8832;-1.5496,-.892,-2.8501;3.2768,-.5072,-.0755;3.0249,-.2658,-.9903;3.1681,.3209,.4324;2.2692,.2011,-2.597;2.8225,.3502,-3.3735;1.5513,-.4082,-2.8868;.174,-1.4575,-3.2891;.0998,-2.2035,-2.6412;.2699,-1.8695,-4.1572;.4814,1.3532,3.1926;1.2136,1.5103,2.5599;-1.1293,-3.2544,-1.1474;-.2954,1.758,2.7554;.2173,-2.7315,-.624; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF84/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/ CONF84 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 1475.2497195292 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) -0.0516578029 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.001745 0.000000 4.988211 3.926593 0.000000 4.835744 4.584376 4.882463 0.000000 5.418295 4.042405 4.481603 0.990378 0.000000 7.943475 3.528913 3.066135 6.325178 5.541671 0.000000 7.499209 2.561174 2.903062 5.608204 4.844077 0.976069 0.000000 5.406324 5.372028 5.775720 0.964708 1.567421 7.101917 6.401618 0.000000 7.267562 3.893931 2.304404 6.112848 5.397676 0.971190 1.524504 6.916854 0.000000 6.603665 0.965042 3.132397 4.243269 3.604614 2.835524 1.872662 5.063919 3.085246 0.000000 5.685647 1.555449 2.465713 3.947575 3.470601 3.151243 2.300573 4.856249 3.112504 0.982058 0.000000 5.611175 4.593556 0.982142 5.507560 5.024022 2.880373 3.025123 6.341976 1.952542 3.732241 3.242249 0.000000 5.193721 5.432895 1.545751 5.791652 5.427848 3.830068 4.003793 6.597080 2.878281 4.589565 3.991239 0.979386 0.000000 4.044958 3.249912 1.802449 3.875096 3.731045 4.142472 3.567476 4.834562 3.683678 2.747637 1.778078 2.776600 3.126354 0.000000 3.362173 3.907135 2.106453 3.289027 3.268471 4.694471 4.166856 4.211777 4.152202 3.334892 2.443502 2.952616 3.097413 0.987551 0.000000 3.744505 3.838570 2.312388 4.574257 4.572036 4.776116 4.255576 5.522900 4.285239 3.494208 2.519319 3.251938 3.433327 0.985695 1.575706 0.000000 2.730391 5.285036 3.401943 2.750650 3.019809 5.953784 5.496732 3.434373 5.353459 4.677828 3.940429 3.952627 3.813953 2.748147 1.761783 3.186118 0.000000 3.286546 5.741988 3.377212 3.266076 3.351579 5.857006 5.538329 3.840912 5.181653 5.014717 4.350504 3.689850 3.436622 3.248163 2.311982 3.754418 0.984055 0.000000 3.370964 5.036288 3.889416 1.794996 2.169289 6.069883 5.515920 2.455325 5.596098 4.490311 3.884314 4.468970 4.495214 3.072501 2.175751 3.651797 0.980366 1.585212 0.000000 6.318454 5.038022 3.057301 4.443983 3.741365 3.683225 3.690010 4.979415 3.170305 4.092698 3.981201 2.749256 3.088768 4.041161 3.732890 4.902835 3.792822 3.225683 3.843594 0.000000 6.022229 4.689510 2.173485 4.729843 4.082260 3.077415 3.148449 5.405432 2.396516 3.727361 3.499965 1.769406 2.208411 3.440068 3.284180 4.230626 3.711277 3.231416 3.944557 0.987639 0.000000 7.252270 5.530336 3.711105 5.264655 4.492232 3.668985 3.865454 5.733111 3.250090 4.589765 4.627783 3.220823 3.593860 4.870870 4.649417 5.724395 4.750616 4.140772 4.784284 0.965318 1.556547 0.000000 2.818903 5.816560 5.378929 4.814583 5.410846 7.830641 7.151186 5.492017 7.420064 5.812345 4.954959 6.287869 6.258150 3.748236 3.597046 3.238403 3.976188 4.898629 4.177562 7.269575 6.879655 8.209962 0.000000 3.527142 6.409851 6.304244 5.431945 6.088869 8.656056 7.940429 6.026641 8.292485 6.516028 5.709492 7.225681 7.211368 4.637298 4.532219 4.110601 4.860278 5.795921 4.980496 8.186976 7.815709 9.127268 0.964875 0.000000 3.207417 5.049416 5.069524 4.004600 4.580883 7.305213 6.558397 4.699785 6.974191 5.081067 4.291978 6.009461 6.106138 3.327604 3.187546 3.039129 3.633734 4.603461 3.640562 6.750813 6.427708 7.683015 0.984661 1.560308 0.000000 4.354147 3.629196 4.634750 2.832346 3.213634 6.282097 5.427334 3.591082 6.127154 3.725193 3.152450 5.565727 5.911130 2.912097 2.878635 3.125329 3.510832 4.420418 3.150759 5.852005 5.651248 6.723343 2.771475 3.262568 1.800125 0.000000 4.244643 3.038246 3.713182 3.032533 3.182272 5.413288 4.592848 3.926796 5.219334 3.007660 2.296739 4.660696 5.046809 1.982268 2.134596 2.264357 3.191831 4.028297 3.013047 5.210695 4.893358 6.069379 2.928835 3.600726 2.099613 0.974142 0.000000 4.349192 3.879130 4.700465 1.880264 2.380700 6.325275 5.492073 2.614618 6.151375 3.827451 3.340646 5.555613 5.880803 3.150352 2.866027 3.572933 3.078556 3.939079 2.491652 5.394273 5.348578 6.268713 3.329283 3.862017 2.389858 0.977242 1.525765 0.000000 3.630072 5.283542 3.786409 5.940643 6.126386 6.262086 5.817181 6.838117 5.742252 5.113513 4.172959 4.589449 4.527970 2.758747 3.113143 1.777730 4.314816 4.924960 4.904029 6.532150 5.814970 7.349295 2.824463 3.518573 3.150374 4.045469 3.442696 4.681856 0.000000 3.156175 5.417225 4.319637 5.552501 5.880233 6.828635 6.285753 6.397404 6.347549 5.319679 4.380669 5.185374 5.128713 2.977162 3.153929 2.102988 4.121358 4.867913 4.611773 6.809265 6.197860 7.684122 1.864980 2.546079 2.308441 3.508763 3.112492 4.168685 0.977858 0.000000 3.174209 5.886629 3.698784 6.102467 6.300772 6.442966 6.104473 6.974249 5.798728 5.576862 4.610972 4.378506 4.113785 2.992073 3.128360 2.104461 4.079025 4.560125 4.819198 6.351185 5.630569 7.165559 3.194302 3.951371 3.617646 4.585819 3.977277 5.076734 0.977874 1.546779 0.000000 4.611429 6.784544 3.807802 4.708536 4.560759 5.950863 5.911412 5.151097 5.169256 5.919921 5.380487 3.642519 3.178698 4.440170 3.680232 4.961105 2.761106 1.784819 3.262748 2.809700 2.929852 3.464095 6.551836 7.470000 6.328028 6.111905 5.614727 5.626395 6.105428 6.249469 5.580366 0.000000 4.422700 6.801037 3.394977 5.248593 5.106918 5.763384 5.795425 5.806979 4.895252 5.937822 5.317115 3.162407 2.496925 4.207406 3.550546 4.590626 2.961889 2.110564 3.672596 3.122791 2.930640 3.753116 6.395434 7.334425 6.277141 6.227423 5.632921 5.884314 5.586717 5.845473 4.977698 0.979021 0.000000 5.232064 6.230186 3.462240 4.525614 4.178401 5.193191 5.184056 4.991537 4.470325 5.324329 4.911316 3.207549 2.968768 4.271845 3.628154 4.937484 3.009292 2.109561 3.337776 1.857974 2.118399 2.493903 6.845237 7.776054 6.506410 6.033544 5.481216 5.530222 6.289219 6.486436 5.873884 0.977476 1.545510 0.000000 4.458596 6.928731 3.071895 6.336761 6.212030 5.667508 5.799083 7.053290 4.714877 6.129696 5.396577 2.801004 1.838904 4.074897 3.724000 4.124496 3.810478 3.312263 4.701118 4.187471 3.574142 4.748688 6.239772 7.171426 6.313921 6.550966 5.819700 6.477876 4.718271 5.214667 3.980215 2.806243 1.835982 3.162234 0.000000 5.151255 7.779253 3.869111 7.279899 7.146833 6.240874 6.484242 7.973803 5.271294 6.974831 6.266382 3.460665 2.485120 4.976866 4.675688 4.960844 4.733033 4.190107 5.629460 4.873967 4.270810 5.310752 7.034642 7.943781 7.179543 7.492473 6.754223 7.436938 5.375411 5.928154 4.575140 3.437809 2.469905 3.821683 0.965022 0.000000 3.716594 6.891257 3.201816 6.256346 6.258095 6.063015 6.077379 7.004760 5.145003 6.180437 5.346910 3.210325 2.344000 3.812205 3.464816 3.656132 3.612897 3.336842 4.568814 4.795245 4.158269 5.463067 5.484667 6.387796 5.672500 6.142938 5.450741 6.163390 3.959872 4.422659 3.138661 3.300047 2.405950 3.763303 0.985168 1.558168 0.000000 2.722166 7.025800 3.963698 6.371902 6.587910 6.964901 6.791321 7.143936 6.146836 6.507774 5.558694 4.343750 3.703609 3.814810 3.539226 3.269575 3.805464 3.956686 4.741253 6.056605 5.419129 6.842209 4.241190 5.042783 4.684078 5.622910 5.055252 5.834681 2.824061 3.141890 1.866425 4.567004 3.851305 5.096739 2.760372 3.207663 1.777588 0.000000 1.741184 7.005074 4.256396 5.791622 6.134220 7.313251 7.036169 6.504659 6.534707 6.519704 5.560098 4.742708 4.166160 3.783923 3.324089 3.302312 3.265451 3.544085 4.161138 6.083856 5.568092 6.939123 3.618811 4.412055 4.079427 5.126739 4.698669 5.271321 2.941827 2.944559 2.117581 4.421905 3.877690 5.023300 3.238858 3.804024 2.321685 0.990873 0.000000 3.209409 7.939484 4.845555 7.264775 7.519153 7.794332 7.668675 8.006470 6.957215 7.440372 6.490401 5.148825 4.440367 4.754943 4.501126 4.148621 4.672379 4.782287 5.612020 6.912037 6.271557 7.664638 4.801088 5.501960 5.373676 6.467936 5.941817 6.706537 3.411668 3.716769 2.444303 5.249523 4.493505 5.853345 3.273951 3.472313 2.321937 0.965637 1.561666 0.000000 6.520672 3.432262 4.027984 2.716283 1.732290 4.188209 3.574035 3.200385 4.199974 2.798071 3.030098 4.357703 4.977836 3.859624 3.683065 4.832019 3.924345 3.978423 3.362071 2.808034 3.189004 3.324001 6.529552 7.278719 5.720220 4.248639 3.895231 3.669966 6.575347 6.570330 6.758745 4.685711 5.156284 3.987855 6.167965 7.042788 6.419254 7.071633 6.843156 8.028117 0.000000 6.339128 3.887787 3.521878 3.149901 2.247091 3.833172 3.407060 3.666899 3.678579 3.078224 3.175456 3.680040 4.243237 3.743523 3.496441 4.723236 3.663164 3.499237 3.289183 1.830578 2.301136 2.384904 6.703932 7.528226 5.989902 4.717927 4.235817 4.166826 6.475324 6.568284 6.532565 3.908042 4.363431 3.124342 5.424266 6.256212 5.784602 6.640787 6.487213 7.578481 0.980314 0.000000 0.977422 6.616539 5.088100 4.760289 5.381594 7.936056 7.405313 5.376022 7.340420 6.343380 5.421391 5.834142 5.545721 3.854486 3.324834 3.444581 3.057336 3.806997 3.546756 6.669890 6.332358 7.620835 1.859642 2.554005 2.360573 3.751190 3.727999 3.912059 3.161119 2.485154 2.942258 5.301853 5.119964 5.809125 5.058821 5.793559 4.279256 3.084570 2.201471 3.596462 6.531477 6.475765 0.000000 6.503252 2.465912 3.611053 3.067988 2.182191 3.581811 2.828417 3.720117 3.691993 1.831835 2.183890 4.049018 4.783335 3.342459 3.409130 4.292939 4.083080 4.267386 3.629790 3.136908 3.229962 3.659392 6.199327 6.936826 5.384292 3.864847 3.391546 3.492601 6.039992 6.090231 6.325870 5.089753 5.399096 4.411078 6.135912 7.018993 6.319573 6.862645 6.706109 7.826997 0.979055 1.541599 6.407093 0.000000 0.983414 6.376867 4.375918 3.984016 4.514462 7.252157 6.799710 4.575437 6.593270 5.910791 5.036863 4.986016 4.635881 3.483092 2.659315 3.413128 1.757800 2.353069 2.418739 5.417648 5.193513 6.360961 3.063971 3.880006 3.151967 3.899166 3.738619 3.737732 3.775269 3.383087 3.385508 3.822112 3.754515 4.374921 4.086952 4.882993 3.506778 2.954316 2.088459 3.637216 5.596546 5.396559 1.536504 5.642580 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3433,.3456,1.2015;-2.0389,-2.6962,-2.0854;-.9764,.9813,-1.2107;-.4622,-2.4615,2.2129;-1.3677,-2.2449,1.8753;-3.7423,.3795,-2.389;-3.2915,-.465,-2.1986;-.5811,-2.8622,3.0824;-3.1304,1.0412,-2.0272;-2.2046,-1.8723,-1.611;-1.3288,-1.4417,-1.5009;-1.5541,1.7721,-1.1364;-.96,2.4677,-.7868;.09,-.4642,-1.0616;.3141,-.2753,-.1185;.9149,-.2984,-1.575;.6672,-.0319,1.5902;.1683,.7329,1.9569;.2883,-.8476,1.9804;-2.9329,1.0721,1.1368;-2.5255,1.3272,.274;-3.8256,1.4391,1.1227;3.4953,-1.916,-.4743;4.1919,-2.5743,-.5859;2.6695,-2.4167,-.2827;.999,-3.0712,-.1356;.5997,-2.3293,-.6246;.5923,-2.9925,.7495;2.507,-.0131,-2.3126;2.9758,-.6724,-1.7633;2.6624,.8393,-1.8592;-.6954,2.2385,2.3726;-.3443,2.7517,1.6164;-1.5692,1.9242,2.0675;.3465,3.4442,.0626;.4235,4.3987,-.0565;1.2236,3.0674,-.181;2.7346,2.253,-.6428;3.0305,1.6314,.0698;3.4616,2.8759,-.7692;-2.8361,-1.7342,1.1114;-2.899,-.7578,1.1731;3.5468,-.4305,.6433;-2.6714,-1.8974,.1602;2.4045,.1994,1.4553; 0.3238553 0.2534716 0.2150185 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= 3.16D-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= 938 938 938 938 938 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24085983365 -1147.26858616708 -0.027726333431 -1147.26869621083 -0.000110043750 -1147.26871502686 -0.000018816027 -1147.26872512968 -0.000010102826 -1147.26872521624 -0.000000086558 -1147.26872524117 -0.000000024927 -1147.26872524159 -0.000000000425 -1147.26872524 8 1.143211288471e+03 -5.661429971358e+03 1.895737717525e+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. PT4477.200S Thu Jul 18 11:24:43 2024 -19.12985 -19.12984 -19.12960 -19.12901 -19.12859 -19.12692 -19.12181 -19.11945 -19.11840 -19.11759 -19.11614 -19.11431 -19.11381 -19.11243 -19.10844 -1.03065 -1.02384 -1.02264 -1.01885 -1.01687 -1.01372 -1.01265 -1.00909 -1.00326 -1.00316 -0.99746 -0.99305 -0.99282 -0.99066 -0.98840 -0.54512 -0.54324 -0.54238 -0.53925 -0.53757 -0.53549 -0.53202 -0.52917 -0.52752 -0.52260 -0.52192 -0.52161 -0.52112 -0.51948 -0.51176 -0.44357 -0.43758 -0.43398 -0.43220 -0.41877 -0.41241 -0.40416 -0.40209 -0.40001 -0.39296 -0.38552 -0.38517 -0.38016 -0.37537 -0.36345 -0.33213 -0.33017 -0.32942 -0.32896 -0.32690 -0.32560 -0.32495 -0.32333 -0.32158 -0.31804 -0.31719 -0.31630 -0.31578 -0.31485 -0.30983 -0.00203 0.02586 0.02838 0.04106 0.05376 0.06514 0.07082 0.07576 0.07660 0.09129 0.10238 0.10522 0.10975 0.11238 0.11490 0.12239 0.12336 0.12574 0.13498 0.14479 0.14679 0.15117 0.15498 0.16111 0.16333 0.16820 0.17108 0.17616 0.17753 0.18024 0.18358 0.18893 0.19207 0.19577 0.20114 0.20273 0.20714 0.20919 0.21134 0.21649 0.22311 0.22866 0.23076 0.23231 0.23555 0.23687 0.24291 0.24832 0.25213 0.25433 0.25552 0.26111 0.26242 0.26498 0.26937 0.27061 0.27391 0.27695 0.27756 0.28353 0.28533 0.28737 0.29054 0.29172 0.29379 0.29615 0.30117 0.30551 0.30612 0.31095 0.32892 0.35268 0.35654 0.36319 0.37467 0.37973 0.38873 0.41079 0.41603 0.42677 0.43512 0.44859 0.45117 0.45572 0.46235 0.47354 0.47651 0.48407 0.49275 0.49620 0.50032 0.50888 0.51416 0.51926 0.52473 0.52667 0.52771 0.53632 0.53825 0.54268 0.55192 0.55729 0.55825 0.56297 0.56525 0.56876 0.57760 0.58937 0.59228 0.59358 0.60425 0.60887 0.61533 0.61910 0.62374 0.62736 0.63121 0.64391 0.64442 0.65040 0.66007 0.66383 0.67149 0.67619 0.67782 0.68581 0.69522 0.70126 0.70730 0.71424 0.71782 0.72029 0.73082 0.73263 0.73964 0.74849 0.75820 0.76895 0.77168 0.78561 0.78775 0.79489 0.80465 0.81169 0.81783 0.82428 0.83014 0.83682 0.84162 0.84621 0.84956 0.85614 0.86427 0.86825 0.87346 0.87669 0.87748 0.87995 0.88435 0.88956 0.89007 0.90290 0.90684 0.91183 0.91503 0.92183 0.92259 0.92736 0.93621 0.93764 0.94544 0.95094 0.95323 0.95751 0.96200 0.96493 0.96897 0.97317 0.97441 0.98328 0.98828 0.98993 1.00170 1.00343 1.00992 1.01124 1.01426 1.02060 1.02348 1.03384 1.03462 1.03762 1.04434 1.04775 1.04804 1.05986 1.06010 1.06418 1.06839 1.07486 1.07667 1.08193 1.08472 1.08882 1.09604 1.09915 1.10509 1.11183 1.11763 1.12365 1.12816 1.13397 1.13605 1.14265 1.14546 1.15138 1.15632 1.16026 1.16744 1.16898 1.17408 1.18167 1.19221 1.19301 1.19933 1.20399 1.20825 1.21241 1.22334 1.23159 1.23824 1.24512 1.24857 1.25610 1.26137 1.26630 1.26951 1.27212 1.28461 1.28964 1.29189 1.30285 1.31354 1.31768 1.32163 1.32974 1.33525 1.34475 1.35052 1.35513 1.35928 1.36317 1.37762 1.38444 1.39438 1.39687 1.40699 1.41701 1.43164 1.43509 1.43952 1.44361 1.44885 1.45031 1.46602 1.47545 1.48401 1.49042 1.49248 1.50044 1.50953 1.51413 1.52037 1.52603 1.54119 1.54939 1.55136 1.55304 1.55827 1.56840 1.57245 1.58284 1.59049 1.59760 1.60360 1.61029 1.61910 1.63014 1.63893 1.64610 1.65686 1.66656 1.67189 1.68410 1.69635 1.71704 1.72374 1.73776 1.75272 1.76933 1.77440 1.78433 1.79645 1.81217 1.83737 1.86026 1.86435 1.88283 1.88808 1.91736 1.92740 1.94590 1.95502 1.97094 1.99554 2.00693 2.02673 2.04468 2.06514 2.08196 2.10287 2.11437 2.12470 2.13466 2.15138 2.17120 2.17583 2.19884 2.20506 2.23752 2.24310 2.26086 2.26397 2.27833 2.28245 2.28878 2.30157 2.31396 2.31747 2.33153 2.35158 2.35865 2.37774 2.38990 2.46059 2.70474 2.71331 2.71811 2.73212 2.74177 2.74745 2.76009 2.76669 2.76852 2.77398 2.79406 2.79900 2.81380 2.82137 2.83772 2.85142 2.87494 2.87841 2.89162 2.90596 2.92272 2.93048 2.94700 2.98799 3.01198 3.03469 3.03703 3.07249 3.08571 3.12254 3.12585 3.14180 3.15612 3.16127 3.17378 3.18057 3.18540 3.19738 3.20852 3.22971 3.23859 3.24164 3.24940 3.27233 3.27617 3.28068 3.29204 3.29925 3.30736 3.31228 3.32444 3.32827 3.33152 3.33842 3.35071 3.35120 3.35873 3.36238 3.36513 3.37055 3.37929 3.38916 3.40391 3.40588 3.41350 3.41791 3.42385 3.43228 3.43928 3.44439 3.44790 3.45681 3.46325 3.47005 3.47875 3.48000 3.48136 3.49563 3.50117 3.50380 3.50427 3.51166 3.52457 3.52732 3.52953 3.53563 3.53631 3.54590 3.55156 3.56293 3.56581 3.58192 3.58806 3.59436 3.60485 3.60819 3.61488 3.61995 3.63218 3.63544 3.64996 3.66340 3.69708 3.70732 3.79590 3.81994 3.82920 3.83361 3.84297 3.84833 3.86665 3.92687 3.93194 3.94765 3.96727 3.97590 4.01541 4.02078 4.02979 4.03785 4.03919 4.04840 4.05631 4.05988 4.07041 4.08208 4.09333 4.10014 4.11535 4.12821 4.15010 4.15506 4.15928 4.16508 4.17270 4.18342 4.19991 4.21423 4.21988 4.23118 4.23597 4.24434 4.26012 4.26726 4.27573 4.29416 4.29613 4.29851 4.31888 4.33525 4.34338 4.34838 4.35283 4.36193 4.37167 4.39295 4.39948 4.40502 4.40916 4.41826 4.42358 4.43066 4.46610 4.48552 4.49020 4.64035 4.64538 4.64775 4.65673 4.66696 4.66997 4.71146 4.71882 4.73220 4.75626 4.76693 4.77461 4.79888 4.80709 4.82337 4.84476 4.86666 4.86935 4.87081 4.89244 4.89555 4.90068 4.90441 4.91606 4.92315 4.92955 4.94210 4.94793 4.96199 5.00302 5.00524 5.04115 5.04535 5.04730 5.05767 5.06252 5.07555 5.07846 5.12297 5.12878 5.16431 5.16673 5.17951 5.18401 5.19098 5.19580 5.20421 5.20943 5.21773 5.22576 5.24006 5.24321 5.25238 5.25727 5.26496 5.27582 5.27953 5.28205 5.28235 5.28953 5.30030 5.30346 5.31027 5.32746 5.32961 5.33444 5.34663 5.34895 5.35577 5.36206 5.36751 5.36997 5.37880 5.38493 5.38723 5.39112 5.39599 5.39971 5.40353 5.40717 5.41623 5.42110 5.42424 5.43137 5.43675 5.44098 5.44511 5.45009 5.45595 5.46194 5.46853 5.47384 5.47515 5.48136 5.49516 5.51779 5.52614 5.53004 5.53873 5.54285 5.55539 5.56067 5.56425 5.57072 5.57390 5.57891 5.58685 5.59293 5.59778 5.59985 5.60058 5.60537 5.61212 5.61337 5.61645 5.62123 5.62912 5.63046 5.63487 5.64926 5.65633 5.66172 5.66930 5.69678 5.71019 5.71443 5.72607 5.73228 5.73418 5.74686 5.75454 5.76276 5.77220 5.78710 5.79307 5.79759 5.80181 5.83599 5.84978 5.87509 5.88265 5.90445 5.91216 5.93717 5.94936 5.97156 5.97417 5.99259 6.01753 6.02949 6.94674 6.95125 6.96738 6.97075 6.97872 6.98103 6.98627 6.99880 7.00291 7.00765 7.01607 7.01918 7.02159 7.02768 7.03439 7.04201 7.04602 7.06138 7.06842 7.07091 7.07664 7.08597 7.09080 7.10207 7.12348 7.13972 7.14887 7.15292 7.16721 7.21406 14.34785 14.35050 14.36830 14.37224 14.37733 14.37890 14.38095 14.38909 14.38950 14.39064 14.39459 14.39701 14.39871 14.40192 14.40609 14.40737 14.40992 14.41438 14.41515 14.41894 14.42667 14.43164 14.43681 14.43847 14.44149 14.44447 14.44982 14.45710 14.46119 14.46370 14.46826 14.47269 14.48006 14.48786 14.49401 14.49929 14.50162 14.50376 14.51931 14.52217 14.52519 14.53042 14.54943 14.56623 14.64545 14.65595 14.67299 14.67464 14.67609 14.67978 14.68612 14.68920 14.69387 14.69955 14.70098 14.71211 14.72171 14.72491 14.73815 14.81757 15.05263 15.05915 15.06616 15.06776 15.07113 15.07430 15.07509 15.08352 15.08476 15.08606 15.08931 15.09295 15.10194 15.10877 15.14338 50.01725 50.02183 50.02921 50.03280 50.03914 50.04831 50.05472 50.06221 50.06641 50.07548 50.07999 50.10130 50.10713 50.11508 50.16699 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 -0.860438 0.301591 0.466743 -0.780066 0.470131 -0.801581 0.400111 0.311482 0.367473 -0.740667 0.444820 -0.867393 0.420252 -0.963557 0.525748 0.503996 -0.874545 0.460605 0.418886 -0.758681 0.471290 0.291389 -0.731888 0.320309 0.431023 -0.757705 0.372207 0.365185 -0.854243 0.399644 0.412085 -0.841630 0.421387 0.397712 -0.742917 0.308166 0.457402 -0.784169 0.489053 0.301846 -0.819886 0.411606 0.380933 0.403704 0.452586 -0.00000 6.0057 1.2565 1.9581 6.4406 -115.3335 -75.0868 -125.5972 1.4179 -18.8082 -5.2704 -9.9944 30.2524 -20.2580 1.4179 -18.8082 -5.2704 153.7705 98.7610 56.7960 53.0980 16.6343 41.1774 10.4539 -74.3451 -23.0049 -32.4136 -3392.3359 -1773.8621 -1647.4745 -201.6266 -470.2707 129.4960 -94.1174 -88.4099 -132.3441 -647.2202 -1095.8344 -566.9647 93.0537 -11.7941 71.6004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF84 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2687252 RMSD=6.562e-09 Dipole=0.0146721,-2.2592323,-1.1473509 Quadrupole=5.8233183,-22.080425,16.2571067,10.734285,-9.8518682,-0.9018556 PG=C01 [X(H30O15)] 0 -0.168984824 -3.3070993539 -1.3215200356 0 -2.4976653297 2.4592654132 1.8957327623 0 0.2208282074 1.6401623003 -0.816645659 0 -0.1357562111 -1.2893215234 3.0730098621 0 0.1105790944 -0.3388890358 3.2028027887 0 0.0110880994 4.4441769957 0.4059302615 0 -0.6035348199 3.8495848105 0.8764725837 0 0.185540831 -1.7653204041 3.848157602 0 0.4853490904 3.8420304397 -0.190480382 0 -1.5711063112 2.4328816155 1.6272202919 0 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