Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OH3O CONF68 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 1 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7776,.3346,1.1227;-.4219,2.0986,-1.3185;-2.3224,-1.1437,1.0299;-.3038,1.215,1.576;.0927,1.4932,.7294;1.8362,-3.4741,.2677;2.2888,-4.323,.2341;.4358,.8864,2.126;1.0696,-3.5819,-.3057;.4987,1.9177,-1.0193;1.0454,2.6993,-1.2751;-1.3565,-1.2625,1.0785;-.9994,-.3549,1.2179;-.8429,-1.7565,-1.5281;-1.6343,-1.3339,-1.9173;-2.1858,1.9133,1.3426;1.1325,-.3017,-2.0744;.3157,-.9096,-1.8654;.9211,.6167,-1.6715;3.0887,-1.2917,-.8911;3.3522,-.6917,-.1478;2.7295,-2.096,-.4643;-3.033,2.1137,.9179;-3.4743,1.2451,.8495;1.9642,-.7,-1.5725;.6336,-2.4844,2.6399;1.1126,-2.9013,1.9021;-.1887,-2.168,2.2254;-2.1336,2.1656,-1.6217;-2.4995,2.2427,-.7046;-2.4517,2.9387,-2.0997;1.7582,-.0579,2.899;1.3961,-.9788,2.8509;1.9517,.1048,3.8278;2.0149,4.0254,-1.7382;2.8143,3.6573,-2.1289;2.3189,4.4461,-.9271;-3.9814,-.4713,.4615;-3.8302,-.4828,-.5062;-4.8765,-.7975,.5959;-3.1394,-.3124,-2.1586;-2.8115,.6113,-2.096;4.5811,-.0296,1.507;-3.7253,-.3368,-2.9218;3.0856,.1855,1.8042;-.976,-1.6342,-.5563; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521573/Gau-2870996.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521573/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF68/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 14H2OH3O CONF68 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 46 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 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 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 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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 4 5 6 6 6 6 8 10 10 11 12 12 12 14 14 14 15 16 17 17 17 20 20 20 23 23 24 26 26 26 29 29 29 32 32 32 35 35 38 38 39 41 41 21 43 45 10 29 12 38 5 8 13 10 7 9 22 27 32 11 19 35 13 28 46 15 18 46 41 23 18 19 25 21 22 25 24 30 38 27 28 33 30 31 42 33 34 45 36 37 39 40 41 42 44 1.6878 0.9623 0.9826 0.9848 1.7396 0.9744 1.8781 0.9754 0.9785 1.754 1.8447 0.9626 0.9633 1.7981 1.877 1.7995 0.9875 1.5154 1.7067 0.9852 1.8706 1.7191 0.9779 1.4742 0.9885 1.8349 0.9686 1.0395 1.0249 1.0499 0.9909 0.9788 1.4418 0.9766 1.7128 1.8313 0.9734 0.9736 1.7009 0.9905 0.963 1.7607 0.9907 0.9626 1.7378 0.9629 0.9629 0.9795 0.9622 1.799 0.9822 0.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 21 21 43 12 5 5 8 7 7 7 9 9 22 2 2 2 5 5 11 3 3 3 13 13 28 15 15 18 14 18 18 19 21 21 22 16 16 24 27 27 28 12 2 2 2 30 30 31 8 8 8 33 33 34 11 11 36 3 3 3 24 24 39 38 15 15 15 39 39 42 1 1 1 3 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 15 17 17 17 20 20 20 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 39 41 41 41 41 41 41 43 45 45 38 8 13 13 9 22 27 22 27 27 5 11 19 11 19 19 13 28 46 28 46 46 18 46 46 41 19 25 25 22 25 25 24 30 30 28 33 33 26 30 31 42 31 42 42 33 34 45 34 45 45 36 37 37 24 39 40 39 40 40 41 39 42 44 42 44 44 106.3143 104.6127 104.6944 159.122 106.0445 103.8466 96.5426 104.7602 115.3496 118.7343 103.812 104.2205 108.1865 97.1554 107.0684 106.7073 123.3366 105.7692 114.4332 104.717 135.1084 101.4375 97.6385 104.6868 109.8897 107.2573 103.2316 105.0466 163.0714 106.4307 107.7262 108.3899 105.55 108.2598 104.8971 103.9955 99.1189 98.1247 103.4222 104.6263 98.2615 161.0041 101.8353 116.2615 113.0648 105.9637 100.1295 116.6056 101.4359 118.2596 102.5471 106.1089 112.2624 115.5108 106.543 106.8779 104.279 91.5392 99.1144 131.1532 100.2297 123.081 106.1197 164.92 98.1309 103.9663 126.1246 99.1296 119.4797 106.1186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 10 4 4 10 4 14 10 1 6 23 17 6 23 26 29 1 12 10 4 4 10 4 14 10 1 6 23 17 6 23 26 29 1 12 2 5 8 11 13 18 19 21 22 24 25 27 30 33 42 45 46 2 5 8 11 13 18 19 21 22 24 25 27 30 33 42 45 46 29 10 32 35 12 17 17 20 20 38 20 26 29 32 41 32 14 29 10 32 35 12 17 17 20 20 38 20 26 29 32 41 32 14 3 1 9 1 17 2 1 2 4 1 4 1 1 2 3 2 1 3 1 9 1 17 2 1 2 4 1 4 1 1 2 3 2 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 -2 168.5159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 189.7548 166.7161 179.403 181.9754 179.1053 181.3172 179.3355 173.954 169.6744 180.6686 177.2559 174.1379 173.3966 167.3939 175.1343 183.0748 179.1481 172.8234 180.7778 178.7446 176.1046 178.4748 175.0241 180.4804 185.659 188.5452 178.1308 168.8474 172.5405 177.8706 179.9936 178.686 186.9888 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 43 43 45 45 21 21 21 43 43 43 8 8 8 13 13 13 5 5 5 8 8 8 5 5 5 13 13 13 7 7 9 9 27 27 7 7 9 9 22 22 2 2 5 5 11 11 5 5 5 11 11 11 19 19 19 38 38 38 12 12 12 2 2 5 5 19 19 3 3 13 13 28 28 3 13 46 18 46 15 15 46 46 14 14 14 18 18 19 19 16 16 16 24 24 24 16 16 16 30 30 30 27 33 27 27 27 28 28 28 2 2 2 30 30 30 31 31 31 3 24 40 38 38 38 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 38 38 38 39 39 39 20 20 20 20 32 32 32 32 32 32 10 10 10 10 10 10 12 12 12 12 12 12 32 32 32 32 32 32 20 20 20 20 20 20 26 26 26 26 26 26 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 12 12 12 38 38 38 35 35 35 35 35 35 14 14 14 14 14 14 28 28 28 15 15 17 17 17 17 41 41 41 20 20 20 20 29 29 29 29 29 29 38 38 38 38 38 38 28 28 32 32 32 32 32 32 41 41 41 41 41 41 41 41 41 39 39 39 41 41 41 22 25 22 25 8 33 34 8 33 34 2 11 19 2 11 19 3 28 46 3 28 46 33 34 45 33 34 45 21 25 21 25 21 25 28 33 28 33 28 33 18 25 18 25 18 25 30 31 42 30 31 42 30 31 42 13 28 46 24 39 40 36 37 36 37 36 37 15 18 15 18 15 18 26 26 26 41 41 19 25 19 25 39 42 44 21 22 21 22 2 31 42 2 31 42 3 39 40 3 39 40 12 12 8 34 45 8 34 45 15 39 44 15 39 44 15 39 44 41 41 41 15 42 44 74.0189 -174.3349 -36.4314 75.2147 -76.0772 31.1167 154.0419 172.0078 -80.7983 42.1268 174.5394 -71.2168 66.1928 73.6861 -172.07 -34.6604 -105.827 114.1694 1.7254 146.0649 6.0614 -106.3827 -110.6754 134.7671 4.0478 -6.6627 -121.2202 108.0605 -110.9142 136.6312 135.4165 22.962 26.3915 -86.063 -136.3695 123.559 -20.4517 -120.5232 87.8606 -12.211 -47.9193 -162.446 53.8833 -60.6435 -166.5353 78.9379 16.9534 131.6198 -87.6165 -110.632 4.0343 144.7981 123.5543 -121.7794 18.9844 53.6606 170.9434 -55.0379 -56.633 43.984 164.8927 -134.277 114.7852 114.0586 3.1208 -16.4456 -127.3834 22.7834 133.4699 -84.9732 25.7134 170.5922 -78.7212 -173.203 -53.3486 55.3478 -92.2515 18.3764 58.5729 174.1501 -50.5677 65.0095 -36.7094 64.8682 -172.7404 -110.5899 1.6949 4.1971 116.4819 -9.4776 -132.8402 105.1996 -114.4275 122.21 0.2498 -7.2555 -106.312 137.301 92.2298 -6.8267 -123.2137 -57.6004 49.6758 103.8125 -132.8568 -3.037 -1.7246 121.6061 -108.5742 3.458 102.2196 -133.7849 -102.0404 -3.2788 120.7166 144.9071 -116.3313 7.6642 -45.4417 47.8028 176.8157 58.8297 -46.8279 -161.2752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 531 A 516 A 788 531 1462.8151479921 46 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= 516 RedAO= T EigKep= 1.42D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 47 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00110 0.00212 0.00234 0.00301 0.00365 0.00405 0.00437 0.00503 0.00535 0.00566 0.00668 0.00703 0.00763 0.00837 0.00902 0.00982 0.01114 0.01198 0.01224 0.01315 0.01439 0.01655 0.01727 0.01818 0.01964 0.02104 0.02201 0.02476 0.02549 0.02806 0.02984 0.03076 0.03237 0.03318 0.03571 0.03671 0.03849 0.03948 0.04038 0.04151 0.04208 0.04341 0.04361 0.04434 0.04666 0.04804 0.04827 0.04897 0.05020 0.05072 0.05167 0.05355 0.05494 0.05557 0.05651 0.05696 0.05829 0.05894 0.05920 0.05945 0.05985 0.06072 0.06139 0.06224 0.06276 0.06373 0.06482 0.06652 0.06681 0.06784 0.06901 0.06977 0.07054 0.07256 0.07375 0.07423 0.07563 0.07668 0.07802 0.08015 0.08143 0.08457 0.08611 0.08794 0.09053 0.09406 0.09747 0.10355 0.10523 0.10662 0.11165 0.11686 0.11739 0.12057 0.12582 0.13016 0.14064 0.15418 0.15639 0.16194 0.35084 0.36349 0.38683 0.39463 0.43554 0.45099 0.45704 0.46662 0.47024 0.47809 0.48236 0.48916 0.48985 0.49488 0.49841 0.50100 0.50531 0.50917 0.51673 0.51947 0.52734 0.53833 0.54291 0.54852 0.54883 0.54921 0.54955 0.54977 0.55014 0.55152 0.55494 -3.15259761e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 3.29516 1.82390 1.86034 1.86147 3.34605 1.84894 3.44026 1.85180 1.85317 3.42593 3.43366 1.82466 1.84157 3.46868 3.49805 3.44050 1.86149 2.90011 3.31404 1.85620 3.46921 3.30143 1.85520 2.90436 1.86972 3.44284 1.83811 1.93963 1.93454 1.95248 1.86590 1.85130 2.85968 1.84801 3.30868 3.50046 1.84886 1.84616 3.29258 1.86993 1.82444 3.39540 1.87091 1.82469 3.32978 1.82585 1.82593 1.85479 1.82313 3.43839 1.85958 1.82401 1.91714 1.82122 1.83741 2.85563 1.84640 1.86950 1.61220 1.84944 2.14630 2.06624 1.82877 1.76653 1.76000 1.74644 1.87543 1.85612 2.09563 1.83309 2.02474 1.85021 2.54761 1.73038 1.81743 1.78274 1.56322 1.83719 1.80806 1.90013 2.80729 1.85755 1.86063 1.92829 1.85539 1.89680 1.73453 1.82958 1.77651 1.70317 1.80866 1.92056 1.69138 2.81682 1.72363 2.03568 1.98255 1.85481 1.76890 2.03786 1.80133 2.01916 1.92298 1.85000 1.87061 1.98270 1.92642 1.92479 1.82766 1.40602 1.79067 2.27192 1.82392 2.22354 1.86641 2.82071 1.68520 1.85535 2.16330 1.73617 2.11197 1.85707 2.90331 3.26856 2.96230 3.12512 3.08221 3.14063 3.21832 3.07160 2.94892 3.02506 3.17377 3.14727 2.99706 3.02862 2.90062 3.04221 3.22461 3.15682 3.04242 3.17973 3.14867 3.02804 3.12556 3.03056 3.10495 3.38275 3.33725 2.99790 2.95992 3.01629 3.10826 3.15045 3.09001 3.19890 1.27470 3.12237 -0.69909 1.14858 -1.31093 0.61652 2.66708 2.95596 -1.39978 0.65078 2.85620 -1.40378 0.95281 1.15390 -3.10608 -0.74950 -1.61930 1.79176 0.19687 2.80459 -0.06753 -1.66243 -1.78228 2.50502 0.18152 0.08089 -1.91500 2.04469 -2.16041 2.21796 2.07025 0.16544 0.26609 -1.63872 -1.95033 2.58912 0.03667 -1.70706 1.90002 0.15629 -0.95209 -2.94811 0.86773 -1.12829 -3.03319 1.25398 0.29627 2.27267 -1.52765 -1.89994 0.07646 2.55933 2.15067 -2.15611 0.32675 1.07972 -2.55959 -0.76223 -1.17467 0.62098 2.80969 -2.10385 2.17186 2.20097 0.19350 -0.02339 -2.03086 0.27699 2.20547 -1.61093 0.31755 2.84274 -1.51196 2.97237 -0.66217 1.12534 -1.42818 0.56604 1.22717 -3.00193 -0.70192 1.35216 -0.92489 0.85365 3.00868 -1.80062 0.12252 0.20162 2.12476 -0.22768 -2.35720 1.77348 -2.07809 2.07558 -0.07693 -0.01519 -1.77968 2.34877 1.76655 0.00206 -2.15268 -1.24488 0.72065 1.66313 -2.50295 -0.34016 -0.19201 1.92509 -2.19530 0.15147 1.84850 -2.23313 -1.63811 0.05892 2.26048 2.65470 -1.93145 0.27010 -0.73434 0.72039 3.11624 1.02581 -0.85562 -2.87571 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00004 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00000 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-0.00006 -0.00011 -0.00041 -0.00035 -0.00033 -0.00034 -0.00028 -0.00025 0.00036 0.00037 -0.00068 0.00030 0.00031 -0.00074 0.00187 0.00205 -0.00102 -0.00107 -0.00077 -0.00095 -0.00100 -0.00070 0.00028 0.00028 0.00080 0.00016 0.00017 0.00069 0.00006 0.00006 0.00058 -0.00007 0.00006 0.00108 -0.00060 -0.00039 -0.00049 3.29469 1.82390 1.86036 1.86143 3.34635 1.84896 3.44000 1.85185 1.85321 3.42585 3.43315 1.82466 1.84161 3.46897 3.49778 3.43998 1.86157 2.90002 3.31314 1.85620 3.46941 3.30177 1.85528 2.90449 1.86968 3.44186 1.83812 1.93963 1.93458 1.95246 1.86596 1.85128 2.85986 1.84800 3.30936 3.50036 1.84888 1.84615 3.29254 1.86988 1.82445 3.39495 1.87091 1.82469 3.32957 1.82585 1.82593 1.85472 1.82312 3.43901 1.85962 1.82401 1.91662 1.82115 1.83739 2.85584 1.84646 1.86959 1.61249 1.84948 2.14624 2.06644 1.82895 1.76662 1.75959 1.74650 1.87546 1.85621 2.09570 1.83277 2.02482 1.85011 2.54808 1.73024 1.81725 1.78214 1.56331 1.83709 1.80795 1.90047 2.80795 1.85746 1.86051 1.92818 1.85540 1.89719 1.73411 1.82956 1.77654 1.70289 1.80862 1.92079 1.69124 2.81657 1.72360 2.03568 1.98263 1.85478 1.76920 2.03762 1.80135 2.01907 1.92275 1.85003 1.87072 1.98289 1.92613 1.92506 1.82766 1.40606 1.79070 2.27092 1.82434 2.22403 1.86654 2.82050 1.68528 1.85518 2.16301 1.73588 2.11252 1.85711 2.90309 3.26860 2.96229 3.12502 3.08228 3.14043 3.21827 3.07144 2.94925 3.02514 3.17389 3.14719 2.99673 3.02856 2.90060 3.04257 3.22470 3.15692 3.04291 3.18011 3.14861 3.02797 3.12550 3.03058 3.10492 3.38286 3.33743 2.99799 2.96042 3.01629 3.10843 3.15054 3.08978 3.19895 1.27431 3.12165 -0.69920 1.14815 -1.31071 0.61673 2.66740 2.95691 -1.39884 0.65183 2.85652 -1.40339 0.95303 1.15371 -3.10619 -0.74977 -1.61874 1.79187 0.19701 2.80499 -0.06759 -1.66244 -1.78211 2.50526 0.18173 0.08119 -1.91462 2.04503 -2.16025 2.21782 2.07027 0.16515 0.26602 -1.63910 -1.95029 2.58918 0.03700 -1.70672 1.90052 0.15680 -0.95211 -2.94789 0.86770 -1.12807 -3.03338 1.25403 0.29687 2.27324 -1.52738 -1.89946 0.07692 2.55948 2.15092 -2.15589 0.32667 1.07851 -2.56027 -0.76273 -1.17404 0.62205 2.81012 -2.10410 2.17165 2.20053 0.19309 -0.02343 -2.03087 0.27691 2.20532 -1.61074 0.31767 2.84314 -1.51163 2.97032 -0.66369 1.12322 -1.42900 0.56551 1.22684 -3.00253 -0.70218 1.35163 -0.92401 0.85423 3.00893 -1.80050 0.12260 0.20155 2.12465 -0.22809 -2.35755 1.77315 -2.07843 2.07530 -0.07718 -0.01483 -1.77931 2.34809 1.76685 0.00237 -2.15342 -1.24301 0.72271 1.66211 -2.50402 -0.34093 -0.19297 1.92409 -2.19600 0.15175 1.84878 -2.23233 -1.63794 0.05909 2.26116 2.65476 -1.93139 0.27069 -0.73441 0.72045 3.11732 1.02521 -0.85601 -2.87620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.001473 0.000396 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.566422e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 4 5 6 6 6 6 8 10 10 11 12 12 12 14 14 14 15 16 17 17 17 20 20 20 23 23 24 26 26 26 29 29 29 32 32 32 35 35 38 38 39 41 41 21 43 45 10 29 12 38 5 8 13 10 7 9 22 27 32 11 19 35 13 28 46 15 18 46 41 23 18 19 25 21 22 25 24 30 38 27 28 33 30 31 42 33 34 45 36 37 39 40 41 42 44 1.7437 0.9652 0.9845 0.985 1.7707 0.9784 1.8205 0.9799 0.9807 1.8129 1.817 0.9656 0.9745 1.8355 1.8511 1.8206 0.9851 1.5347 1.7537 0.9823 1.8358 1.747 0.9817 1.5369 0.9894 1.8219 0.9727 1.0264 1.0237 1.0332 0.9874 0.9797 1.5133 0.9779 1.7509 1.8524 0.9784 0.9769 1.7424 0.9895 0.9655 1.7968 0.99 0.9656 1.762 0.9662 0.9662 0.9815 0.9648 1.8195 0.984 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 21 21 43 12 5 5 8 7 7 7 9 9 22 2 2 2 5 5 11 3 3 3 13 13 28 15 15 18 14 18 18 19 21 21 22 16 16 24 27 27 28 12 2 2 2 30 30 31 8 8 8 33 33 34 11 11 36 3 3 3 24 24 39 38 15 15 15 39 39 42 1 1 1 3 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 15 17 17 17 20 20 20 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 39 41 41 41 41 41 41 43 45 45 38 8 13 13 9 22 27 22 27 27 5 11 19 11 19 19 13 28 46 28 46 46 18 46 46 41 19 25 25 22 25 25 24 30 30 28 33 33 26 30 31 42 31 42 42 33 34 45 34 45 45 36 37 37 24 39 40 39 40 40 41 39 42 44 42 44 44 109.8442 104.3481 105.2761 163.6153 105.7911 107.1146 92.3723 105.9651 122.9739 118.3866 104.7807 101.2146 100.8405 100.0637 107.454 106.3477 120.0707 105.0286 116.0088 106.0094 145.9672 99.1437 104.1309 102.1433 89.566 105.2633 103.5944 108.8692 160.8459 106.4298 106.6064 110.4831 106.3063 108.6786 99.381 104.8269 101.7866 97.5846 103.6285 110.0402 96.9092 161.392 98.7567 116.6356 113.5919 106.2727 101.3503 116.7608 103.2087 115.6893 110.1787 105.9972 107.1782 113.6003 110.3757 110.2822 104.7172 80.5589 102.5977 130.1716 104.5028 127.3997 106.9373 161.6149 96.5549 106.3035 123.9479 99.4755 121.0071 106.4021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 4 10 4 14 10 1 6 23 17 6 23 26 29 1 12 10 4 4 10 4 14 10 1 6 23 17 6 23 26 29 1 2 5 8 11 13 18 19 21 22 24 25 27 30 33 42 45 46 2 5 8 11 13 18 19 21 22 24 25 27 30 33 42 45 29 10 32 35 12 17 17 20 20 38 20 26 29 32 41 32 14 29 10 32 35 12 17 17 20 20 38 20 26 29 32 41 32 3 1 9 1 17 2 1 2 4 1 4 1 1 2 3 2 1 3 1 9 1 17 2 1 2 4 1 4 1 1 2 3 2 -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 -2 166.3472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 187.2749 169.7271 179.0562 176.5975 179.9451 184.396 175.9897 168.9607 173.3233 181.8436 180.3251 171.7187 173.5273 166.1932 174.3056 184.7568 180.8726 174.3177 182.1854 180.4057 173.4941 179.0815 173.6383 177.9003 193.8174 191.2102 171.7673 169.591 172.8205 178.0901 180.5074 177.0448 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 43 43 45 45 21 21 21 43 43 43 8 8 8 13 13 13 5 5 5 8 8 8 5 5 5 13 13 13 7 7 9 9 27 27 7 7 9 9 22 22 2 2 5 5 11 11 5 5 5 11 11 11 19 19 19 38 38 38 12 12 12 2 2 5 5 19 19 3 3 13 13 28 28 3 13 46 18 46 15 15 46 46 14 14 14 18 18 19 19 16 16 16 24 24 24 16 16 16 30 30 30 27 33 27 27 27 28 28 28 2 2 2 30 30 30 31 31 31 3 24 40 38 38 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 38 38 38 39 39 20 20 20 20 32 32 32 32 32 32 10 10 10 10 10 10 12 12 12 12 12 12 32 32 32 32 32 32 20 20 20 20 20 20 26 26 26 26 26 26 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 12 12 12 38 38 38 35 35 35 35 35 35 14 14 14 14 14 14 28 28 28 15 15 17 17 17 17 41 41 41 20 20 20 20 29 29 29 29 29 29 38 38 38 38 38 38 28 28 32 32 32 32 32 32 41 41 41 41 41 41 41 41 41 39 39 39 41 41 22 25 22 25 8 33 34 8 33 34 2 11 19 2 11 19 3 28 46 3 28 46 33 34 45 33 34 45 21 25 21 25 21 25 28 33 28 33 28 33 18 25 18 25 18 25 30 31 42 30 31 42 30 31 42 13 28 46 24 39 40 36 37 36 37 36 37 15 18 15 18 15 18 26 26 26 41 41 19 25 19 25 39 42 44 21 22 21 22 2 31 42 2 31 42 3 39 40 3 39 40 12 12 8 34 45 8 34 45 15 39 44 15 39 44 15 39 44 41 41 41 15 42 73.035 178.8988 -40.0548 65.809 -75.1108 35.3241 152.8122 169.3638 -80.2013 37.2868 163.6484 -80.4305 54.5918 66.1137 -177.9652 -42.9429 -92.7793 102.6605 11.2797 160.6909 -3.8693 -95.2501 -102.1169 143.527 10.4003 4.6347 -109.7214 117.1519 -123.7825 127.08 118.6165 9.4791 15.2456 -93.8918 -111.7458 148.3458 2.1012 -97.8073 108.8629 8.9545 -54.5508 -168.9144 49.7171 -64.6465 -173.7888 71.8476 16.9751 130.2144 -87.5279 -108.8583 4.381 146.6387 123.2245 -123.5362 18.7215 61.8634 -146.6535 -43.6727 -67.3037 35.5796 160.9831 -120.542 124.4381 126.1064 11.0865 -1.3399 -116.3598 15.8702 126.3642 -92.2997 18.1943 162.8772 -86.6288 170.3042 -37.9394 64.4774 -81.8286 32.4318 70.3118 -171.9981 -40.2169 77.4731 -52.9925 48.9108 172.3847 -103.1682 7.0201 11.5517 121.74 -13.0451 -135.0573 101.613 -119.066 118.9218 -4.4079 -0.8704 -101.9681 134.5743 101.2158 0.118 -123.3395 -71.3265 41.2903 95.2901 -143.4086 -19.4897 -11.0016 110.2996 -125.7814 8.6786 105.9112 -127.9489 -93.8567 3.3758 129.5157 152.1033 -110.6642 15.4757 -42.0746 41.2754 178.5474 58.7744 -49.0235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0486928085 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 0 239.99100000000004 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4.438661 4.711426 4.912753 4.417878 5.317041 6.127723 5.720997 4.347145 4.599284 4.169842 3.122817 2.204656 3.342793 6.632812 6.859335 3.660140 3.677184 3.704896 4.111963 6.800180 6.704474 7.599960 1.762042 2.261733 2.323675 5.583584 5.642236 5.356344 7.463858 7.530766 8.338795 7.452214 7.211888 1.549635 8.322021 0.000000 5.425376 3.882868 2.133708 3.551809 3.488015 3.015731 3.723945 3.727321 2.265340 3.899887 4.869137 1.747039 2.176910 0.989414 1.548983 3.921007 3.027262 2.079578 3.233183 4.228738 4.523064 3.771702 4.267181 3.822044 3.390235 3.199050 2.949344 2.524641 4.083279 4.057696 5.029686 4.352347 3.812548 5.175815 6.604364 6.902017 6.992053 3.312573 3.055586 4.101434 2.987935 3.267567 6.138319 3.838209 4.953448 0.000000 H31O15(1+) 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.014,1.0298,.7187;-1.2803,2.1583,-.4016;-1.7537,-2.0734,1.0007;-.25,.6292,2.0527;-.1847,1.2343,1.2847;2.2405,-2.4804,-1.5986;2.5283,-3.2279,-2.1378;.6694,.354,2.2545;1.3128,-2.3131,-1.8458;-.3138,2.2337,-.2273;-.0915,3.1931,-.2053;-.7894,-1.91,1.0302;-.6786,-1.0093,1.406;-.4383,-1.4748,-1.6452;-1.3703,-1.3278,-1.9163;-2.2052,.5079,2.1353;.7483,.7652,-2.0252;.2684,-.1305,-1.881;.3868,1.4054,-1.3128;3.1908,.1344,-1.7244;3.5222,.4216,-.8397;3.0469,-.8327,-1.6635;-3.148,.5125,1.8961;-3.3304,-.3948,1.58;1.7551,.5884,-1.875;1.8488,-2.7714,1.1777;2.0879,-2.7215,.2303;.8777,-2.6647,1.176;-2.9583,1.6247,-.5886;-3.1167,1.3,.3327;-3.6159,2.3129,-.7497;2.3356,-.3695,2.3761;2.2238,-1.2647,1.9683;2.6605,-.5239,3.2721;.3291,4.8947,-.1483;.987,5.1014,-.825;.7636,5.1045,.6888;-3.5321,-1.9695,.6256;-3.5364,-1.6882,-.3147;-4.2286,-2.6297,.7246;-3.1198,-.8224,-1.8599;-3.1288,.1057,-1.5331;4.9238,.7647,.9016;-3.7134,-.8493,-2.6205;3.4632,.5273,1.3616;-.5021,-1.6363,-.6712; 0.3033904 0.2391379 0.1960099 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= 524 523 524 524 524 MxSgAt= 46 MxSgA2= 46. 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= 516 RedAO= T EigKep= 1.53D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 46 MxSgA2= 46. 1 -3.19569595e-01 2.78401894e-01 -1.12498243e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 1 0.000111447 0.001785579 -0.001572282 -0.000910024 0.000559455 -0.000121468 -0.002040563 0.000478259 -0.000367618 -0.003543466 0.000885864 0.000571513 0.001456278 0.001425974 -0.002550648 0.000630425 0.003223920 0.001991312 0.002436393 -0.003355237 0.000454231 0.001828166 -0.000681288 0.000601945 -0.003844545 0.000043500 -0.002328373 -0.000193937 0.000849151 0.001720999 -0.000624581 -0.000791889 0.000095597 0.001364333 -0.001944985 0.001223260 -0.000105890 0.001233322 0.001101491 -0.000174395 -0.002521465 -0.000510914 -0.002304963 0.000813494 -0.000710431 0.003953990 -0.000912509 0.001787251 0.000233996 -0.000182165 -0.000588426 0.002188351 0.001219111 -0.000727948 0.000581705 -0.001211467 -0.000518235 0.002826593 -0.000291977 -0.000291123 0.000360960 -0.000076960 0.000015314 -0.000607669 -0.002002325 0.000901522 -0.000821530 0.002309574 -0.000046600 -0.001509612 -0.002728577 0.000065941 -0.002410419 0.001018300 -0.001717937 0.000953792 -0.000647395 0.002768592 0.001849075 -0.001749534 -0.002437056 -0.003480084 0.001252557 -0.002068048 0.000537255 -0.001256870 -0.000169500 -0.000562983 0.000219410 0.000626798 -0.000634127 0.002114024 -0.001928887 0.000153333 0.001394632 -0.001338874 -0.000419680 -0.000794843 0.000515470 0.000649118 0.000750344 0.002664216 -0.001941398 0.000631365 -0.000922510 0.002745618 -0.001209857 -0.002433434 0.000813589 0.002178078 0.003070565 0.001747499 0.000726864 0.001986357 0.000480604 -0.000271864 -0.002903978 -0.002668803 -0.001096366 0.001062795 0.001102587 -0.002395744 0.001350334 0.000794319 0.002341084 -0.000113111 0.003279706 -0.000593023 0.000922492 -0.001684258 -0.000426572 -0.002197307 -0.002276765 0.000096514 0.001598186 -0.000319439 -0.000407465 0.001468527 0.003953990 0.001608145 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67079175352 -1147.67079458782 -0.000002834309 -1147.67079459569 -0.000000007863 -1147.67079461961 -0.000000023920 -1147.67079462052 -0.000000000910 -1147.67079462053 -0.000000000014 -1147.67079462 6 1.143700147909e+03 -5.622468341760e+03 1.866472442871e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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) PT66036.500S Tue Nov 5 17:07:20 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 46 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 H -0.768286 0.421469 0.393782 -0.824207 0.378841 -0.647789 0.347068 0.433562 0.326670 -0.908966 0.537364 -0.796994 0.409993 -0.771211 0.402158 0.353804 -0.763680 0.510036 0.494653 -0.798318 0.448685 0.399371 -0.715376 0.388948 0.537071 -0.704556 0.365740 0.358672 -0.753959 0.423162 0.347490 -0.776141 0.426427 0.341542 -0.643075 0.324051 0.325519 -0.747784 0.381984 0.367748 -0.742502 0.398985 0.329597 0.360762 0.437866 0.389824 1.00000 -19.16942 -19.14170 -19.13970 -19.13513 -19.13478 -19.13385 -19.13225 -19.13090 -19.13045 -19.12562 -19.12552 -19.12277 -19.12268 -19.11896 -19.11816 -1.07493 -1.03559 -1.03308 -1.03050 -1.02647 -1.02486 -1.02087 -1.02009 -1.01445 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1.41070 1.42767 1.43551 1.44609 1.44827 1.45924 1.46626 1.47754 1.49476 1.50711 1.51146 1.51732 1.52402 1.52967 1.53540 1.54417 1.56080 1.56325 1.57439 1.57648 1.58992 1.59106 1.60391 1.61748 1.62880 1.63650 1.64093 1.64852 1.65734 1.66852 1.67195 1.67841 1.69348 1.70100 1.71837 1.72388 1.74785 1.74937 1.75782 1.76893 1.78176 1.78460 1.79750 1.80389 1.81444 1.82559 1.83877 1.85155 1.88658 1.90556 1.92083 1.96909 2.02633 2.03150 2.03291 2.04236 2.05326 2.05784 2.08487 2.13785 2.15664 2.21750 2.21988 2.23933 2.24486 2.25984 2.27482 2.29398 2.31274 2.31617 2.32343 2.34479 2.36073 2.37839 2.38449 2.39565 2.40532 2.42751 2.43059 2.45064 2.45969 2.47602 2.52033 2.53064 2.55884 2.56414 2.56577 2.57415 2.59676 2.60723 2.62224 2.68755 2.69260 2.69337 2.70611 2.71310 2.72589 2.73902 2.74030 2.75426 2.76681 2.77208 2.77860 2.79925 2.80570 2.82318 2.83573 2.84287 2.86471 2.88177 2.88739 2.90219 2.94091 2.95737 3.06672 3.07266 3.07853 3.08647 3.08924 3.09336 3.09849 3.10014 3.10446 3.11240 3.11429 3.12119 3.12569 3.12967 3.13333 3.13812 3.14643 3.14981 3.15278 3.16249 3.16795 3.17393 3.18141 3.18615 3.19374 3.20904 3.22354 3.23343 3.27689 3.28491 3.28863 3.29747 3.30523 3.31165 3.31684 3.32146 3.32564 3.33535 3.33928 3.34568 3.35108 3.36006 3.37710 3.40971 3.52578 3.66775 3.68673 3.68990 3.70019 3.71060 3.71566 3.72261 3.72675 3.73531 3.74234 3.74992 3.76176 3.77362 3.79609 3.86735 3.88764 3.90004 3.90668 3.90995 3.91364 3.92524 3.93006 3.93692 3.93918 3.94605 3.96430 3.98446 3.99072 4.01222 4.03925 4.97177 4.98370 5.00345 5.00526 5.02409 5.02902 5.03351 5.03986 5.04336 5.06656 5.07369 5.08503 5.09607 5.10818 5.18273 5.37638 5.38281 5.39544 5.40800 5.40891 5.43062 5.44494 5.45987 5.46993 5.48097 5.49101 5.49718 5.53334 5.58697 5.58842 5.64374 5.65590 5.65990 5.66260 5.66506 5.67951 5.68453 5.68972 5.72191 5.72772 5.74510 5.76246 5.76786 5.78104 5.81069 49.86135 49.87949 49.88581 49.91139 49.91455 49.91955 49.92166 49.92730 49.93126 49.94601 49.95002 49.95497 49.96223 49.97461 49.98884 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 46 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 H -0.765203 0.414602 0.415947 -0.816220 0.391412 -0.710437 0.359754 0.428115 0.368259 -0.903856 0.535211 -0.814690 0.374929 -0.819638 0.441428 0.363240 -0.702761 0.482729 0.509007 -0.794272 0.450642 0.385539 -0.725187 0.377219 0.519805 -0.733692 0.381844 0.369236 -0.752314 0.426697 0.349411 -0.746146 0.412701 0.335692 -0.650604 0.326381 0.326572 -0.761222 0.385014 0.381234 -0.727041 0.383299 0.327825 0.367983 0.424089 0.407466 1.00000 -1.20286350e+00 3.85768646e-01 -1.77613817e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0574 0.9805 -4.5145 5.5398 -49.0498 -65.5221 -90.7067 10.0338 26.3295 7.8878 19.3764 2.9041 -22.2805 10.0338 26.3295 7.8878 -72.9777 118.1472 -5.3603 8.1740 -53.1614 -28.7517 17.3332 -26.3163 -50.5378 38.2443 -2361.2884 -1783.6300 -1306.6381 112.4675 500.0513 343.3357 165.2754 296.1990 39.0379 -692.2355 -683.5998 -552.5878 6.2104 -120.0389 -8.3335 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.6707946 6.345E-9 1.857E-5 12.6622437,-3.2982457,-9.363998,11.0809237,21.1250291,-4.2460826 C01 [X(H31O15)] -0.7948301 -0.0219097 -2.0293176 -0.000008382 -0.000014359 -0.000023447 0.000027827 0.000001718 0.000009591 -0.000042635 -0.000041616 -0.000034605 -0.000000340 -0.000005282 -0.000002689 -0.000006205 -0.000014874 0.000025090 0.000005388 0.000002120 -0.000040537 -0.000005112 0.000001368 -0.000009435 0.000007825 0.000006677 0.000004101 -0.000015868 0.000000664 0.000016537 -0.000027507 0.000028826 -0.000021885 0.000024293 -0.000004852 -0.000006279 -0.000030573 0.000048354 0.000002684 0.000008417 -0.000012227 -0.000002319 -0.000011837 -0.000000555 0.000026134 -0.000013584 0.000017230 0.000002952 -0.000012553 0.000004283 -0.000010920 -0.000001746 -0.000020096 0.000004033 0.000021760 0.000000744 -0.000004235 0.000013674 -0.000003697 0.000007656 0.000001192 -0.000009923 0.000013043 0.000022934 0.000010769 0.000040794 0.000001435 -0.000016608 0.000005643 0.000027919 -0.000006201 0.000005441 -0.000000349 0.000004513 -0.000002757 -0.000035304 0.000009698 -0.000024492 0.000013670 -0.000005967 -0.000051489 -0.000025716 0.000012201 0.000029666 0.000002645 0.000011139 0.000059208 -0.000012165 -0.000016262 0.000018466 0.000013719 0.000017326 -0.000001670 0.000008175 -0.000000826 -0.000010386 -0.000004108 -0.000006563 -0.000013754 -0.000013424 -0.000015586 0.000007521 -0.000005684 -0.000002432 0.000001661 0.000008394 -0.000007140 0.000010129 0.000004489 -0.000006323 0.000001770 0.000006102 -0.000004538 0.000001788 0.000029781 0.000072397 0.000007274 -0.000017442 0.000001626 0.000006389 0.000013115 -0.000022566 0.000012338 -0.000021291 -0.000001595 0.000007093 0.000013431 0.000018230 -0.000010259 -0.000001640 -0.000019054 0.000000465 0.000016141 0.000005292 -0.000011985 -0.000002913 -0.000002544 0.000003097 0.000024053 -0.000013488 -0.000047421 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0196,.1378,1.2434;-.4331,2.117,-1.3672;-2.4441,-.9551,1.2049;-.2575,1.4361,1.6209;.0926,1.6575,.7328;1.4563,-3.3819,-.1268;1.5385,-4.3267,-.308;.4885,1.0252,2.107;.6717,-3.0816,-.6208;.4769,1.9927,-1.0112;1.0017,2.7894,-1.2567;-1.4905,-1.0569,1.3988;-1.13,-.146,1.4711;-.7115,-1.7963,-1.1146;-1.5041,-1.5219,-1.6248;-2.1376,1.8828,1.2888;1.1879,-.2805,-1.93;.4242,-.8882,-1.6122;.9811,.6559,-1.5716;3.2301,-1.3741,-.8871;3.5348,-.8682,-.0958;2.7667,-2.1666,-.5452;-2.9913,2.0464,.8524;-3.4278,1.1719,.8205;2.0544,-.6476,-1.5035;.6758,-2.4655,2.4222;1.0243,-2.85,1.5928;-.1976,-2.1126,2.163;-2.16,2.0216,-1.7466;-2.5214,2.1318,-.8321;-2.5282,2.7432,-2.2718;1.7937,-.0121,2.8386;1.4378,-.9301,2.7349;1.9441,.1097,3.7846;1.955,4.2023,-1.6696;2.7169,3.9487,-2.2068;2.3359,4.5939,-.8726;-4.0314,-.5329,.4198;-3.8345,-.6453,-.5352;-4.9144,-.892,.5688;-2.9801,-.5866,-2.1405;-2.7171,.3616,-2.1495;4.7622,-.2689,1.7067;-3.4579,-.7448,-2.9641;3.2634,.0885,1.8718;-.9362,-1.5468,-.1839; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OH3O CONF68 water EM64L-G16RevC.01 132 C1[X(H31O15)] 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0196,.1378,1.2434;-.4331,2.117,-1.3672;-2.4441,-.9551,1.2049;-.2575,1.4361,1.6209;.0926,1.6575,.7328;1.4563,-3.3819,-.1268;1.5386,-4.3267,-.308;.4885,1.0252,2.107;.6717,-3.0816,-.6208;.4769,1.9927,-1.0112;1.0017,2.7894,-1.2567;-1.4905,-1.0569,1.3988;-1.13,-.146,1.4711;-.7115,-1.7963,-1.1146;-1.5041,-1.5219,-1.6248;-2.1376,1.8828,1.2888;1.1879,-.2805,-1.93;.4242,-.8882,-1.6122;.9811,.6559,-1.5716;3.2301,-1.3741,-.8871;3.5348,-.8682,-.0958;2.7667,-2.1666,-.5452;-2.9913,2.0464,.8524;-3.4278,1.1719,.8205;2.0544,-.6476,-1.5035;.6758,-2.4655,2.4222;1.0243,-2.85,1.5928;-.1976,-2.1126,2.1631;-2.16,2.0216,-1.7466;-2.5214,2.1318,-.8321;-2.5282,2.7432,-2.2718;1.7937,-.0121,2.8386;1.4378,-.9301,2.7349;1.9441,.1097,3.7846;1.955,4.2023,-1.6696;2.7169,3.9487,-2.2068;2.3359,4.5939,-.8726;-4.0314,-.5329,.4198;-3.8345,-.6453,-.5352;-4.9144,-.892,.5688;-2.9801,-.5866,-2.1405;-2.7171,.3616,-2.1495;4.7622,-.2689,1.7067;-3.4579,-.7448,-2.9641;3.2634,.0885,1.8718;-.9362,-1.5468,-.1839; Optimization 14H2OH3O CONF68 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 46 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF68/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 4 5 6 6 6 6 8 10 10 11 12 12 12 14 14 14 15 16 17 17 17 20 20 20 23 23 24 26 26 26 29 29 29 32 32 32 35 35 38 38 39 41 41 21 43 45 10 29 12 38 5 8 13 10 7 9 22 27 32 11 19 35 13 28 46 15 18 46 41 23 18 19 25 21 22 25 24 30 38 27 28 33 30 31 42 33 34 45 36 37 39 40 41 42 44 1.7437 0.9652 0.9845 0.985 1.7707 0.9784 1.8205 0.9799 0.9807 1.8129 1.817 0.9656 0.9745 1.8355 1.8511 1.8206 0.9851 1.5347 1.7537 0.9823 1.8358 1.747 0.9817 1.5369 0.9894 1.8219 0.9727 1.0264 1.0237 1.0332 0.9874 0.9797 1.5133 0.9779 1.7509 1.8524 0.9784 0.9769 1.7424 0.9895 0.9655 1.7968 0.99 0.9656 1.762 0.9662 0.9662 0.9815 0.9648 1.8195 0.984 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 21 21 43 12 5 5 8 7 7 7 9 9 22 2 2 2 5 5 11 3 3 3 13 13 28 15 15 18 14 18 18 19 21 21 22 16 16 24 27 27 28 12 2 2 2 30 30 31 8 8 8 33 33 34 11 11 36 3 3 3 24 24 39 38 15 15 15 39 39 42 1 1 1 3 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 15 17 17 17 20 20 20 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 39 41 41 41 41 41 41 43 45 45 38 8 13 13 9 22 27 22 27 27 5 11 19 11 19 19 13 28 46 28 46 46 18 46 46 41 19 25 25 22 25 25 24 30 30 28 33 33 26 30 31 42 31 42 42 33 34 45 34 45 45 36 37 37 24 39 40 39 40 40 41 39 42 44 42 44 44 109.8442 104.3481 105.2761 163.6153 105.7911 107.1146 92.3723 105.9651 122.9739 118.3866 104.7807 101.2146 100.8405 100.0637 107.454 106.3477 120.0707 105.0286 116.0088 106.0094 145.9672 99.1437 104.1309 102.1433 89.566 105.2633 103.5944 108.8692 160.8459 106.4298 106.6064 110.4831 106.3063 108.6786 99.381 104.8269 101.7866 97.5846 103.6285 110.0402 96.9092 161.392 98.7567 116.6356 113.5919 106.2727 101.3503 116.7608 103.2087 115.6893 110.1787 105.9972 107.1782 113.6003 110.3757 110.2822 104.7172 80.5589 102.5977 130.1716 104.5028 127.3997 106.9373 161.6149 96.5549 106.3035 123.9479 99.4755 121.0071 106.4021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 10 4 4 10 4 14 10 1 6 23 17 6 23 26 29 1 12 10 4 4 10 4 14 10 1 6 23 17 6 23 26 29 1 12 2 5 8 11 13 18 19 21 22 24 25 27 30 33 42 45 46 2 5 8 11 13 18 19 21 22 24 25 27 30 33 42 45 46 29 10 32 35 12 17 17 20 20 38 20 26 29 32 41 32 14 29 10 32 35 12 17 17 20 20 38 20 26 29 32 41 32 14 3 1 9 1 17 2 1 2 4 1 4 1 1 2 3 2 1 3 1 9 1 17 2 1 2 4 1 4 1 1 2 3 2 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 -2 166.3472 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 187.2749 169.7271 179.0562 176.5975 179.9451 184.396 175.9897 168.9607 173.3233 181.8436 180.3251 171.7187 173.5273 166.1932 174.3056 184.7568 180.8726 174.3177 182.1854 180.4057 173.4941 179.0815 173.6383 177.9003 193.8174 191.2102 171.7673 169.591 172.8205 178.0901 180.5074 177.0448 183.2833 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 43 43 45 45 21 21 21 43 43 43 8 8 8 13 13 13 5 5 5 8 8 8 5 5 5 13 13 13 7 7 9 9 27 27 7 7 9 9 22 22 2 2 5 5 11 11 5 5 5 11 11 11 19 19 19 38 38 38 12 12 12 2 2 5 5 19 19 3 3 13 13 28 28 3 13 46 18 46 15 15 46 46 14 14 14 18 18 19 19 16 16 16 24 24 24 16 16 16 30 30 30 27 33 27 27 27 28 28 28 2 2 2 30 30 30 31 31 31 3 24 40 38 38 38 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 38 38 38 39 39 39 20 20 20 20 32 32 32 32 32 32 10 10 10 10 10 10 12 12 12 12 12 12 32 32 32 32 32 32 20 20 20 20 20 20 26 26 26 26 26 26 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 12 12 12 38 38 38 35 35 35 35 35 35 14 14 14 14 14 14 28 28 28 15 15 17 17 17 17 41 41 41 20 20 20 20 29 29 29 29 29 29 38 38 38 38 38 38 28 28 32 32 32 32 32 32 41 41 41 41 41 41 41 41 41 39 39 39 41 41 41 22 25 22 25 8 33 34 8 33 34 2 11 19 2 11 19 3 28 46 3 28 46 33 34 45 33 34 45 21 25 21 25 21 25 28 33 28 33 28 33 18 25 18 25 18 25 30 31 42 30 31 42 30 31 42 13 28 46 24 39 40 36 37 36 37 36 37 15 18 15 18 15 18 26 26 26 41 41 19 25 19 25 39 42 44 21 22 21 22 2 31 42 2 31 42 3 39 40 3 39 40 12 12 8 34 45 8 34 45 15 39 44 15 39 44 15 39 44 41 41 41 15 42 44 73.035 178.8988 -40.0548 65.809 -75.1108 35.3241 152.8122 169.3638 -80.2013 37.2868 163.6484 -80.4305 54.5918 66.1137 -177.9652 -42.9429 -92.7793 102.6605 11.2797 160.6909 -3.8693 -95.2501 -102.1169 143.527 10.4003 4.6347 -109.7214 117.1519 -123.7825 127.08 118.6165 9.4791 15.2456 -93.8918 -111.7458 148.3458 2.1012 -97.8073 108.8629 8.9545 -54.5508 -168.9144 49.7171 -64.6465 -173.7888 71.8476 16.9751 130.2144 -87.5279 -108.8583 4.381 146.6387 123.2245 -123.5362 18.7215 61.8634 -146.6535 -43.6727 -67.3037 35.5796 160.9831 -120.542 124.4381 126.1064 11.0865 -1.3399 -116.3598 15.8702 126.3642 -92.2997 18.1943 162.8772 -86.6288 170.3042 -37.9394 64.4774 -81.8286 32.4318 70.3118 -171.9981 -40.2169 77.4731 -52.9925 48.9108 172.3847 -103.1682 7.0201 11.5517 121.74 -13.0451 -135.0573 101.613 -119.066 118.9218 -4.4079 -0.8704 -101.9681 134.5743 101.2158 0.118 -123.3395 -71.3265 41.2903 95.2901 -143.4086 -19.4897 -11.0016 110.2996 -125.7814 8.6786 105.9112 -127.9489 -93.8567 3.3758 129.5157 152.1033 -110.6642 15.4757 -42.0746 41.2754 178.5474 58.7744 -49.0235 -164.7658 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00031 0.00035 0.00038 0.00046 0.00048 0.00116 0.00120 0.00145 0.00161 0.00169 0.00180 0.00202 0.00212 0.00246 0.00277 0.00296 0.00307 0.00326 0.00351 0.00370 0.00401 0.00409 0.00448 0.00498 0.00510 0.00521 0.00553 0.00556 0.00576 0.00624 0.00634 0.00691 0.00701 0.00734 0.00746 0.00760 0.00790 0.00806 0.00875 0.00909 0.00932 0.00947 0.00989 0.01024 0.01037 0.01059 0.01088 0.01109 0.01123 0.01158 0.01191 0.01234 0.01252 0.01275 0.01304 0.01349 0.01364 0.01417 0.01450 0.01508 0.01535 0.01572 0.01587 0.01600 0.01644 0.01707 0.01742 0.01789 0.01835 0.01895 0.01914 0.02009 0.02060 0.02102 0.02255 0.02343 0.02484 0.02547 0.02598 0.02742 0.02989 0.03242 0.03391 0.03725 0.03856 0.04147 0.04284 0.04424 0.04770 0.04893 0.05119 0.05426 0.05563 0.05874 0.05939 0.06090 0.06260 0.06565 0.07183 0.07552 0.29704 0.31446 0.32711 0.35615 0.37405 0.39534 0.40626 0.41326 0.42420 0.43044 0.43260 0.43991 0.44246 0.44836 0.45270 0.45836 0.46270 0.46793 0.46920 0.47230 0.47357 0.47929 0.48486 0.52255 0.52544 0.52558 0.52586 0.52639 0.52679 0.52725 0.52857 Angle between quadratic step and forces= 67.85 degrees. 1 2 3 0.00656433 0.00016720 0.00000011 0.00021407 0.00009372 0.00009372 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3.29516 1.82390 1.86034 1.86147 3.34605 1.84894 3.44026 1.85180 1.85317 3.42593 3.43366 1.82466 1.84157 3.46868 3.49805 3.44050 1.86149 2.90011 3.31404 1.85620 3.46921 3.30143 1.85520 2.90436 1.86972 3.44284 1.83811 1.93963 1.93454 1.95248 1.86590 1.85130 2.85968 1.84801 3.30868 3.50046 1.84886 1.84616 3.29258 1.86993 1.82444 3.39540 1.87091 1.82469 3.32978 1.82585 1.82593 1.85479 1.82313 3.43839 1.85958 1.82401 1.91714 1.82122 1.83741 2.85563 1.84640 1.86950 1.61220 1.84944 2.14630 2.06624 1.82877 1.76653 1.76000 1.74644 1.87543 1.85612 2.09563 1.83309 2.02474 1.85021 2.54761 1.73038 1.81743 1.78274 1.56322 1.83719 1.80806 1.90013 2.80729 1.85755 1.86063 1.92829 1.85539 1.89680 1.73453 1.82958 1.77651 1.70317 1.80866 1.92056 1.69138 2.81682 1.72363 2.03568 1.98255 1.85481 1.76890 2.03786 1.80133 2.01916 1.92298 1.85000 1.87061 1.98270 1.92642 1.92479 1.82766 1.40602 1.79067 2.27192 1.82392 2.22354 1.86641 2.82071 1.68520 1.85535 2.16330 1.73617 2.11197 1.85707 2.90331 3.26856 2.96230 3.12512 3.08221 3.14063 3.21832 3.07160 2.94892 3.02506 3.17377 3.14727 2.99706 3.02862 2.90062 3.04221 3.22461 3.15682 3.04242 3.17973 3.14867 3.02804 3.12556 3.03056 3.10495 3.38275 3.33725 2.99790 2.95992 3.01629 3.10826 3.15045 3.09001 3.19890 1.27470 3.12237 -0.69909 1.14858 -1.31093 0.61652 2.66708 2.95596 -1.39978 0.65078 2.85620 -1.40378 0.95281 1.15390 -3.10608 -0.74950 -1.61930 1.79176 0.19687 2.80459 -0.06753 -1.66243 -1.78228 2.50502 0.18152 0.08089 -1.91500 2.04469 -2.16041 2.21796 2.07025 0.16544 0.26609 -1.63872 -1.95033 2.58912 0.03667 -1.70706 1.90002 0.15629 -0.95209 -2.94811 0.86773 -1.12829 -3.03319 1.25398 0.29627 2.27267 -1.52765 -1.89994 0.07646 2.55933 2.15067 -2.15611 0.32675 1.07972 -2.55959 -0.76223 -1.17467 0.62098 2.80969 -2.10385 2.17186 2.20097 0.19350 -0.02339 -2.03086 0.27699 2.20547 -1.61093 0.31755 2.84274 -1.51196 2.97237 -0.66217 1.12534 -1.42818 0.56604 1.22717 -3.00193 -0.70192 1.35216 -0.92489 0.85365 3.00868 -1.80062 0.12252 0.20162 2.12476 -0.22768 -2.35720 1.77348 -2.07809 2.07558 -0.07693 -0.01519 -1.77968 2.34877 1.76655 0.00206 -2.15268 -1.24488 0.72065 1.66313 -2.50295 -0.34016 -0.19201 1.92509 -2.19530 0.15147 1.84850 -2.23313 -1.63811 0.05892 2.26048 2.65470 -1.93145 0.27010 -0.73434 0.72039 3.11624 1.02581 -0.85562 -2.87571 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00004 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00003 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2.20168 0.19470 -0.02335 -2.03032 0.27104 2.20175 -1.61634 0.31436 2.83895 -1.51353 2.96325 -0.67228 1.11723 -1.43817 0.55524 1.22666 -3.00346 -0.70249 1.35058 -0.91424 0.86309 3.01009 -1.80107 0.12254 0.20071 2.12432 -0.23366 -2.36124 1.77272 -2.08435 2.07125 -0.07797 -0.02178 -1.77953 2.30658 1.75775 0.00000 -2.19707 -1.23644 0.72979 1.66200 -2.50456 -0.34230 -0.19326 1.92337 -2.19756 0.14870 1.84989 -2.22713 -1.64341 0.05777 2.26394 2.64941 -1.93260 0.27358 -0.74349 0.71187 -3.12289 1.03337 -0.84301 -2.86381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.066484 0.006586 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.639485e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1464.6580130189 46 46 46 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) -0.0493066777 PCM SMD-Coulomb. 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6.048781 3.673762 4.090872 4.493665 2.818919 3.415075 3.509851 3.104695 5.630494 6.422900 2.779238 3.089526 3.857618 4.692558 5.301576 4.896751 4.339082 5.078006 4.320543 4.131071 3.642319 6.022362 5.712650 4.540554 0.000000 4.245095 5.962943 3.971295 4.473757 4.682463 1.851089 2.461370 3.945704 2.253417 5.525568 6.318449 3.094726 3.459421 3.384320 4.302303 5.699947 4.363445 3.805423 4.722973 3.632315 3.616844 2.841448 6.375634 6.049214 3.936882 0.978375 0.000000 4.867730 5.514293 2.702708 3.590353 4.042704 3.096747 3.744718 3.212392 3.073169 5.232964 6.096072 1.835824 2.283761 3.332758 4.050144 4.526680 4.693571 4.017302 4.795966 4.647364 4.536733 4.015520 5.178808 4.798329 4.545520 0.976947 1.536904 0.000000 7.118664 1.770652 4.201501 3.911766 3.369555 6.700657 7.486658 4.780926 5.943769 2.737687 3.290183 4.451795 4.014123 4.132012 3.605769 3.038662 4.067118 3.893960 3.429607 6.428249 6.595961 6.576941 2.728859 2.986558 4.994491 6.749355 6.709987 6.018951 0.000000 7.146196 2.155887 3.699142 3.409711 3.083306 6.835199 7.646587 4.349963 6.117166 3.006941 3.609005 4.025760 3.525481 4.334163 3.874624 2.169665 4.558900 4.290173 3.872072 6.736043 6.798536 6.820719 1.750878 2.115160 5.395773 6.476617 6.578022 5.690815 0.989525 0.000000 7.875154 2.366450 5.076548 4.692257 4.132165 7.615366 8.389210 5.587993 6.847866 3.344162 3.673231 5.384247 4.930704 5.024540 4.433789 3.683838 4.803013 4.726386 4.142776 7.213026 7.384954 7.424486 3.234274 3.583372 5.752257 7.709002 7.670683 6.976962 0.965454 1.564178 0.000000 2.742562 5.213440 4.638636 2.790614 3.180513 4.501452 5.346262 1.820637 4.758953 4.535808 5.024611 3.735036 3.230469 5.008693 5.751251 4.631119 4.814409 4.738435 4.533866 4.218894 3.517823 4.127776 5.574839 5.721707 4.396139 2.728049 3.193376 2.972153 6.386794 6.057230 7.237835 0.000000 3.167144 5.441715 4.172597 3.116743 3.537493 3.768435 4.561446 2.262442 4.059098 4.847593 5.473364 3.221209 2.967421 4.493168 5.292651 4.773563 4.716582 4.463951 4.611924 4.065534 3.523406 3.748862 5.658684 5.635319 4.292402 1.742359 2.271861 2.097564 6.460683 6.146044 7.368131 0.990043 0.000000 3.281110 6.018361 5.200490 3.359773 3.890642 5.265780 6.049481 2.402332 5.586633 5.356976 5.786431 4.341626 3.855880 5.889583 6.619212 5.102248 5.777588 5.694859 5.469355 5.067533 4.306255 4.960347 6.058643 6.226638 5.343212 3.177520 3.796046 3.486421 7.147906 6.733731 7.975981 0.965583 1.561873 0.000000 5.409972 3.184719 7.362903 4.834661 3.964307 7.755562 8.647046 5.148490 7.470002 2.738674 1.753715 6.996026 6.187795 6.587884 6.688312 5.557067 4.555325 5.315917 3.678962 5.773576 5.539175 6.518104 5.956007 6.660161 4.853755 7.927017 7.825846 7.694158 4.657651 5.002651 4.752943 6.173365 6.782958 6.818842 0.000000 5.303171 3.739333 7.894485 5.460027 4.558312 7.723579 8.571874 5.667622 7.491527 3.205177 2.277933 7.467153 6.715144 6.778752 6.934238 6.328809 4.505576 5.385654 3.776130 5.507918 5.322392 6.337222 6.749965 7.391418 4.696772 8.169185 7.970225 8.020570 5.263987 5.712419 5.382303 6.480461 7.061154 7.157617 0.966200 0.000000 5.212357 3.747900 7.612841 4.786978 4.028927 8.058745 8.973974 5.002675 7.857824 3.200194 2.276823 7.192465 6.322386 7.083718 7.260481 5.659863 5.118114 5.852727 4.222765 6.034614 5.645811 6.782102 6.151828 6.913539 5.286839 7.965319 7.950478 7.785295 5.252926 5.445871 5.389111 5.939875 6.658499 6.476915 0.966240 1.530200 0.000000 8.120788 4.812876 1.820508 4.422890 4.680116 6.207289 6.778473 5.069911 5.449624 5.362083 6.259427 2.772958 3.110182 3.869445 3.397940 3.190214 5.729509 4.910048 5.523110 7.426022 7.591229 7.057942 2.814590 1.852366 6.383604 5.468266 5.683805 4.498063 3.836851 3.308751 4.498575 6.328815 5.952306 6.887826 7.913570 8.516147 8.276335 0.000000 8.090953 4.460078 2.248789 4.666408 4.725739 5.970630 6.517274 5.334767 5.123415 5.076818 5.975454 3.066587 3.404234 3.378450 2.717848 3.549290 5.225299 4.399568 5.094865 7.110850 7.385806 6.774246 3.143473 2.303311 5.968051 5.692241 5.744354 4.760314 3.374013 3.086127 4.025396 6.592408 6.210621 7.254170 7.635678 8.174386 8.101655 0.981513 0.000000 9.018404 5.734514 2.551661 5.311605 5.621090 6.875247 7.362547 5.935705 6.116742 6.315410 7.203111 3.526912 3.961330 4.616957 4.103542 3.991038 6.622444 5.767001 6.460233 8.287664 8.475368 7.865411 3.523175 2.555948 7.274563 6.095944 6.336472 5.126359 4.630046 4.102669 5.193985 7.136134 6.711452 7.640933 8.840257 9.453780 9.205416 0.964758 1.563922 0.000000 7.808388 3.794057 3.408028 5.064733 4.767935 5.616917 6.145284 5.715769 4.676551 4.458605 5.294603 3.868640 4.081761 2.768058 1.821874 4.309048 4.184534 3.458234 4.190306 6.384171 6.834043 6.169809 3.986290 3.472797 5.075013 6.141107 5.924169 5.347083 2.762358 3.051541 3.362883 6.921722 6.588266 7.735581 6.892737 7.282136 7.530264 2.768294 1.819516 3.342970 0.000000 7.546136 2.984985 3.613849 4.628115 4.228604 5.960005 6.594063 5.369682 5.067174 3.762699 4.529927 4.013295 3.985632 3.122426 2.300901 3.804168 3.963501 3.423202 3.754626 6.322590 6.694489 6.247950 3.453297 3.159522 4.919647 6.356376 6.190079 5.573794 1.796766 2.215255 2.392200 6.735531 6.541306 7.550044 6.067039 6.511455 6.713813 3.021427 2.206469 3.713367 0.984047 0.000000 0.965167 6.490914 7.256251 5.302051 5.144387 4.897155 5.560356 4.483223 5.482734 5.555618 5.681221 6.309661 5.898197 6.344615 7.206650 7.239552 5.099163 5.496996 5.089097 3.208857 2.261578 3.557339 8.136804 8.362802 4.216793 4.694239 4.543885 5.311035 8.067704 8.078342 8.834652 3.187319 3.542046 3.521662 6.266667 6.106292 6.015499 8.891225 8.892203 9.763171 8.651296 8.438432 0.000000 8.625223 4.459740 4.295665 6.001706 5.660727 6.257284 6.696987 6.665031 5.292032 5.175929 5.940781 4.796127 5.044698 3.474030 2.492976 5.170555 4.782078 4.113253 4.858560 7.031294 7.559118 6.827717 4.751246 4.242403 5.703339 7.004281 6.729621 6.228023 3.289336 3.700936 3.675499 7.860479 7.515380 8.686581 7.446307 7.792952 8.151271 3.438752 2.460027 3.824298 0.965225 1.560905 9.466397 0.000000 0.984451 5.316919 5.840313 3.778327 3.716601 4.393653 5.217421 2.938152 4.793662 4.438661 4.711426 4.912753 4.417878 5.317041 6.127723 5.720997 4.347145 4.599284 4.169842 3.122817 2.204656 3.342793 6.632812 6.859335 3.660140 3.677184 3.704896 4.111963 6.800180 6.704474 7.599960 1.762042 2.261733 2.323675 5.583584 5.642236 5.356344 7.463858 7.530766 8.338795 7.452214 7.211888 1.549635 8.322021 0.000000 5.425376 3.882868 2.133708 3.551809 3.488015 3.015731 3.723945 3.727321 2.265340 3.899887 4.869137 1.747039 2.176910 0.989414 1.548983 3.921007 3.027262 2.079578 3.233183 4.228738 4.523064 3.771702 4.267181 3.822044 3.390235 3.199050 2.949344 2.524641 4.083279 4.057696 5.029686 4.352347 3.812548 5.175815 6.604364 6.902017 6.992053 3.312573 3.055586 4.101434 2.987935 3.267567 6.138319 3.838209 4.953448 0.000000 H31O15(1+) 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.014,1.0298,.7187;-1.2803,2.1583,-.4016;-1.7537,-2.0734,1.0007;-.25,.6292,2.0527;-.1847,1.2343,1.2847;2.2405,-2.4804,-1.5986;2.5283,-3.2279,-2.1378;.6694,.354,2.2545;1.3128,-2.3131,-1.8458;-.3138,2.2337,-.2273;-.0915,3.1931,-.2053;-.7894,-1.91,1.0302;-.6786,-1.0093,1.406;-.4383,-1.4748,-1.6452;-1.3703,-1.3278,-1.9163;-2.2052,.5079,2.1353;.7483,.7652,-2.0252;.2684,-.1305,-1.881;.3868,1.4054,-1.3128;3.1908,.1344,-1.7244;3.5222,.4216,-.8397;3.0469,-.8327,-1.6635;-3.148,.5125,1.8961;-3.3304,-.3948,1.58;1.7551,.5884,-1.875;1.8488,-2.7714,1.1777;2.0879,-2.7215,.2303;.8777,-2.6647,1.176;-2.9583,1.6247,-.5886;-3.1167,1.3,.3327;-3.6159,2.3129,-.7497;2.3356,-.3695,2.3761;2.2238,-1.2647,1.9683;2.6605,-.5239,3.2721;.3291,4.8947,-.1483;.987,5.1014,-.825;.7636,5.1045,.6888;-3.5321,-1.9695,.6256;-3.5364,-1.6882,-.3147;-4.2286,-2.6297,.7246;-3.1198,-.8224,-1.8599;-3.1288,.1057,-1.5331;4.9238,.7647,.9016;-3.7134,-.8493,-2.6205;3.4632,.5273,1.3616;-.5021,-1.6363,-.6712; 0.3033904 0.2391379 0.1960099 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= 516 RedAO= T EigKep= 1.53D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67079462053 -1147.67079462 1 1.143700135574e+03 -5.622468282377e+03 1.866472395823e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14073 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287290. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 133386 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.30D+01 1.36D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 1.70D+00 1.66D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.76D-02 1.01D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 5.18D-05 5.78D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 7.24D-08 3.11D-05. 72 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 7.73D-11 5.83D-07. 5 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 4.99D-14 3.57D-08. 2 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 5.79D-17 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 769 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.888 3.063 165.832 0.721 2.315 161.897 156.464 2.743 153.051 1.684 1.854 151.228 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19457.700S Tue Nov 5 17:48:28 2024 -19.16942 -19.14170 -19.13970 -19.13513 -19.13478 -19.13385 -19.13225 -19.13090 -19.13045 -19.12562 -19.12552 -19.12277 -19.12268 -19.11896 -19.11816 -1.07493 -1.03559 -1.03308 -1.03050 -1.02647 -1.02486 -1.02087 -1.02009 -1.01445 -1.01260 -1.00781 -1.00739 -1.00235 -1.00091 -0.99391 -0.57590 -0.56594 -0.55613 -0.55261 -0.55042 -0.54571 -0.54246 -0.54049 -0.53825 -0.53775 -0.53605 -0.53309 -0.53193 -0.52898 -0.52408 -0.51912 -0.45380 -0.44976 -0.43178 -0.43133 -0.42561 -0.41580 -0.41394 -0.41060 -0.40371 -0.40150 -0.39170 -0.38864 -0.38627 -0.38110 -0.36933 -0.34225 -0.33817 -0.33727 -0.33514 -0.33417 -0.33173 -0.33081 -0.32907 -0.32850 -0.32611 -0.32477 -0.32262 -0.32096 -0.32003 -0.00419 0.02034 0.02440 0.03887 0.05009 0.05557 0.06295 0.07145 0.08239 0.08982 0.09366 0.09824 0.10427 0.10945 0.11126 0.11426 0.11763 0.12960 0.13411 0.13780 0.13881 0.14036 0.14567 0.15062 0.15416 0.15902 0.16358 0.16800 0.17043 0.17571 0.17973 0.18254 0.19015 0.19462 0.19738 0.20070 0.20251 0.20795 0.21038 0.21648 0.22217 0.22301 0.22405 0.23226 0.23276 0.23559 0.23916 0.24988 0.25131 0.25253 0.25754 0.25963 0.26148 0.26270 0.26531 0.26869 0.27270 0.27609 0.27690 0.27877 0.28591 0.28724 0.29125 0.29202 0.29723 0.29890 0.30245 0.30913 0.31202 0.31665 0.32334 0.32771 0.33953 0.34751 0.35373 0.37099 0.37698 0.38478 0.38848 0.41397 0.43130 0.44158 0.44854 0.45925 0.46731 0.47327 0.48100 0.48427 0.49122 0.49521 0.50557 0.51657 0.52847 0.52994 0.54094 0.54429 0.54743 0.55995 0.56919 0.56934 0.57732 0.57970 0.58535 0.59927 0.60657 0.61199 0.61931 0.62493 0.63061 0.63426 0.64133 0.64365 0.65750 0.66404 0.67301 0.68158 0.68494 0.68803 0.69745 0.72018 0.72549 0.74781 0.91980 0.93545 0.93930 0.95172 0.95774 0.96195 0.97090 0.97329 0.99011 0.99130 0.99498 1.01128 1.01697 1.01814 1.02281 1.02883 1.03147 1.03555 1.04130 1.04511 1.04852 1.05617 1.05882 1.06496 1.06786 1.06876 1.07365 1.08431 1.08906 1.09530 1.09924 1.10465 1.11155 1.11694 1.12256 1.13133 1.14000 1.14235 1.14488 1.15443 1.16321 1.17492 1.18304 1.19307 1.20261 1.22248 1.23807 1.25291 1.26458 1.27055 1.27314 1.27794 1.29090 1.29443 1.30075 1.30514 1.31438 1.31663 1.32814 1.33065 1.34067 1.35106 1.35293 1.36248 1.37266 1.37535 1.38742 1.39349 1.39426 1.40163 1.41070 1.42767 1.43551 1.44609 1.44827 1.45924 1.46627 1.47754 1.49476 1.50711 1.51146 1.51732 1.52402 1.52967 1.53540 1.54417 1.56080 1.56325 1.57439 1.57648 1.58992 1.59106 1.60391 1.61748 1.62880 1.63650 1.64093 1.64852 1.65734 1.66852 1.67195 1.67841 1.69348 1.70100 1.71837 1.72388 1.74785 1.74937 1.75782 1.76893 1.78176 1.78460 1.79750 1.80389 1.81444 1.82559 1.83877 1.85155 1.88658 1.90556 1.92083 1.96909 2.02633 2.03150 2.03291 2.04236 2.05326 2.05784 2.08487 2.13785 2.15664 2.21750 2.21988 2.23933 2.24486 2.25984 2.27482 2.29398 2.31274 2.31617 2.32343 2.34479 2.36073 2.37839 2.38449 2.39565 2.40532 2.42751 2.43059 2.45064 2.45969 2.47602 2.52033 2.53064 2.55884 2.56414 2.56577 2.57415 2.59676 2.60723 2.62224 2.68755 2.69260 2.69337 2.70611 2.71310 2.72589 2.73902 2.74030 2.75426 2.76681 2.77208 2.77860 2.79925 2.80570 2.82318 2.83573 2.84287 2.86471 2.88177 2.88739 2.90219 2.94091 2.95737 3.06672 3.07266 3.07853 3.08647 3.08924 3.09336 3.09849 3.10014 3.10446 3.11240 3.11429 3.12119 3.12569 3.12967 3.13333 3.13812 3.14643 3.14981 3.15278 3.16249 3.16795 3.17393 3.18141 3.18615 3.19374 3.20904 3.22354 3.23343 3.27689 3.28491 3.28863 3.29747 3.30523 3.31165 3.31684 3.32146 3.32564 3.33535 3.33928 3.34568 3.35108 3.36006 3.37710 3.40971 3.52578 3.66775 3.68673 3.68990 3.70019 3.71060 3.71566 3.72261 3.72675 3.73531 3.74234 3.74992 3.76176 3.77362 3.79609 3.86735 3.88764 3.90004 3.90668 3.90995 3.91364 3.92524 3.93006 3.93692 3.93918 3.94605 3.96430 3.98446 3.99072 4.01222 4.03925 4.97177 4.98370 5.00345 5.00526 5.02409 5.02902 5.03351 5.03986 5.04336 5.06656 5.07369 5.08503 5.09607 5.10818 5.18273 5.37638 5.38281 5.39544 5.40800 5.40891 5.43062 5.44494 5.45987 5.46993 5.48097 5.49101 5.49718 5.53334 5.58697 5.58842 5.64374 5.65590 5.65990 5.66260 5.66506 5.67951 5.68453 5.68972 5.72191 5.72772 5.74510 5.76246 5.76786 5.78104 5.81069 49.86135 49.87949 49.88581 49.91139 49.91455 49.91955 49.92166 49.92730 49.93126 49.94601 49.95002 49.95497 49.96223 49.97461 49.98884 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 46 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 H -0.765203 0.414602 0.415947 -0.816220 0.391412 -0.710437 0.359754 0.428115 0.368258 -0.903856 0.535211 -0.814690 0.374929 -0.819639 0.441428 0.363240 -0.702760 0.482729 0.509007 -0.794272 0.450642 0.385539 -0.725187 0.377219 0.519804 -0.733692 0.381844 0.369236 -0.752314 0.426697 0.349411 -0.746146 0.412701 0.335692 -0.650604 0.326381 0.326572 -0.761222 0.385014 0.381234 -0.727040 0.383299 0.327825 0.367982 0.424089 0.407466 1.00000 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 -0.013289 0.003307 0.017576 0.045957 -0.023813 0.029255 0.808781 0.041910 0.015272 0.017388 0.023794 0.002247 0.002348 0.005026 0.024241 1.00000 -1.20286317e+00 3.85768613e-01 -1.77613834e+00 1.67888043e+02 3.06281059e+00 1.65831819e+02 7.20936945e-01 2.31545930e+00 1.61897223e+02 -11.2812 -3.9588 -0.0011 -0.0007 0.0009 10.7497 23.1978 26.8571 35.0699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0392 26.6804 34.5988 38.8765 43.8818 52.2605 53.3361 60.8374 64.9311 68.0575 71.8080 76.8609 86.3924 99.5121 105.3628 112.6068 122.1148 126.7383 138.3857 150.6270 161.9246 173.0021 184.2139 185.2061 187.8138 194.6855 204.5696 207.3144 215.0528 219.6267 221.5580 223.8179 235.0187 236.1590 243.1952 252.4846 261.7293 262.9165 265.4663 270.9941 278.0064 283.7412 306.5441 312.7089 317.9562 321.0207 332.7695 339.3729 385.9236 403.6049 424.0523 447.0635 457.7070 471.5795 488.6582 493.6863 544.4600 546.3843 568.4493 575.8349 588.9896 614.9173 622.1512 639.7314 646.1403 666.0715 679.0744 697.1696 703.8814 707.5073 712.7004 722.4309 744.5004 760.9187 772.6588 775.6660 817.2576 835.4041 850.8677 906.6629 914.7955 936.4580 998.2382 1013.9717 1320.9035 1593.5478 1596.4159 1600.7252 1605.1762 1605.4849 1614.0957 1616.9990 1619.4305 1623.5936 1631.8795 1638.6644 1646.8154 1664.4626 1671.0333 1732.2184 1757.3204 2440.5917 2566.3422 2759.0140 3274.7370 3289.0701 3306.1473 3333.0405 3371.7028 3395.0020 3410.1090 3428.6738 3434.0364 3454.6482 3488.8673 3494.6246 3514.7969 3518.5776 3526.0060 3538.1367 3554.0802 3585.4082 3636.1241 3676.3885 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF68/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 14H2OH3O CONF68 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 46 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1464.6580130189 46 46 46 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) -0.0493066777 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.527956 0.000000 6.555527 4.483011 0.000000 4.485704 3.069679 3.266758 0.000000 4.241633 2.213003 3.671935 0.979930 0.000000 4.564730 5.945261 4.782852 5.404118 5.290965 0.000000 5.338073 6.821359 5.433094 6.336934 6.243835 0.965570 0.000000 3.741893 3.756490 3.651735 0.980657 1.563641 5.034767 5.964735 0.000000 5.004776 5.366825 4.190877 5.128126 4.962504 0.974518 1.549077 4.933525 0.000000 4.590622 0.985046 4.704527 2.788711 1.817014 5.534198 6.446432 3.264835 5.092962 0.000000 4.731698 1.588314 5.652733 3.420118 2.462839 6.290329 7.199137 3.832752 5.914501 0.985060 0.000000 5.640243 4.340743 0.978415 2.790042 3.212078 4.051730 4.772874 2.958523 3.585137 4.356410 5.296773 0.000000 5.162443 3.696358 1.565960 1.812927 2.300561 4.439964 5.269269 2.096562 4.029878 3.649413 4.538896 0.982256 0.000000 5.628858 3.931267 3.014899 4.258755 3.998497 2.861684 3.480900 4.447383 1.951728 3.972285 4.897261 2.733247 3.095902 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0.3033904 0.2391379 0.1960099 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= 516 RedAO= T EigKep= 1.53D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67079462053 -1147.67079462 1 1.143700152977e+03 -5.622468286197e+03 1.866472382240e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT223.100S Tue Nov 5 17:48:57 2024 -19.16942 -19.14170 -19.13970 -19.13513 -19.13478 -19.13385 -19.13225 -19.13090 -19.13045 -19.12562 -19.12552 -19.12277 -19.12268 -19.11896 -19.11816 -1.07493 -1.03559 -1.03308 -1.03050 -1.02647 -1.02486 -1.02087 -1.02009 -1.01445 -1.01260 -1.00781 -1.00739 -1.00235 -1.00091 -0.99391 -0.57590 -0.56594 -0.55613 -0.55261 -0.55042 -0.54571 -0.54246 -0.54049 -0.53825 -0.53775 -0.53605 -0.53309 -0.53193 -0.52898 -0.52408 -0.51912 -0.45380 -0.44976 -0.43178 -0.43133 -0.42561 -0.41580 -0.41394 -0.41060 -0.40371 -0.40150 -0.39170 -0.38864 -0.38627 -0.38110 -0.36933 -0.34225 -0.33817 -0.33727 -0.33514 -0.33417 -0.33173 -0.33081 -0.32907 -0.32850 -0.32611 -0.32477 -0.32262 -0.32096 -0.32003 -0.00419 0.02034 0.02440 0.03887 0.05009 0.05557 0.06295 0.07145 0.08239 0.08982 0.09366 0.09824 0.10427 0.10945 0.11126 0.11426 0.11763 0.12960 0.13411 0.13780 0.13881 0.14036 0.14567 0.15062 0.15416 0.15902 0.16358 0.16800 0.17043 0.17571 0.17973 0.18254 0.19015 0.19462 0.19738 0.20070 0.20251 0.20795 0.21038 0.21648 0.22217 0.22301 0.22405 0.23226 0.23276 0.23559 0.23916 0.24988 0.25131 0.25253 0.25754 0.25963 0.26148 0.26270 0.26531 0.26869 0.27270 0.27609 0.27690 0.27877 0.28591 0.28724 0.29125 0.29202 0.29723 0.29890 0.30245 0.30913 0.31202 0.31665 0.32334 0.32771 0.33953 0.34751 0.35373 0.37099 0.37698 0.38478 0.38848 0.41397 0.43130 0.44158 0.44854 0.45925 0.46731 0.47327 0.48100 0.48427 0.49122 0.49521 0.50557 0.51657 0.52847 0.52994 0.54094 0.54429 0.54743 0.55995 0.56919 0.56934 0.57732 0.57970 0.58535 0.59927 0.60657 0.61199 0.61931 0.62493 0.63061 0.63426 0.64133 0.64365 0.65750 0.66404 0.67301 0.68158 0.68494 0.68803 0.69745 0.72018 0.72549 0.74781 0.91980 0.93545 0.93930 0.95172 0.95774 0.96195 0.97090 0.97329 0.99011 0.99130 0.99498 1.01128 1.01697 1.01814 1.02281 1.02883 1.03147 1.03555 1.04130 1.04511 1.04852 1.05617 1.05882 1.06496 1.06786 1.06876 1.07365 1.08431 1.08906 1.09530 1.09924 1.10465 1.11155 1.11694 1.12256 1.13133 1.14000 1.14235 1.14488 1.15443 1.16321 1.17492 1.18304 1.19307 1.20261 1.22248 1.23807 1.25291 1.26458 1.27055 1.27314 1.27794 1.29090 1.29443 1.30075 1.30514 1.31438 1.31663 1.32814 1.33065 1.34067 1.35106 1.35293 1.36248 1.37266 1.37535 1.38742 1.39349 1.39426 1.40163 1.41070 1.42767 1.43551 1.44609 1.44827 1.45924 1.46626 1.47754 1.49476 1.50711 1.51146 1.51732 1.52402 1.52967 1.53540 1.54417 1.56080 1.56325 1.57439 1.57648 1.58992 1.59106 1.60391 1.61748 1.62880 1.63650 1.64093 1.64852 1.65734 1.66852 1.67195 1.67841 1.69348 1.70100 1.71837 1.72388 1.74785 1.74937 1.75782 1.76893 1.78176 1.78460 1.79750 1.80389 1.81444 1.82559 1.83877 1.85155 1.88658 1.90556 1.92083 1.96909 2.02633 2.03150 2.03291 2.04236 2.05326 2.05784 2.08487 2.13785 2.15664 2.21750 2.21988 2.23933 2.24486 2.25984 2.27482 2.29398 2.31274 2.31617 2.32343 2.34479 2.36073 2.37839 2.38449 2.39565 2.40532 2.42751 2.43059 2.45064 2.45969 2.47602 2.52033 2.53064 2.55884 2.56414 2.56577 2.57415 2.59676 2.60723 2.62224 2.68755 2.69260 2.69337 2.70611 2.71310 2.72589 2.73902 2.74030 2.75426 2.76681 2.77208 2.77860 2.79925 2.80570 2.82318 2.83573 2.84287 2.86471 2.88177 2.88739 2.90219 2.94091 2.95737 3.06672 3.07266 3.07853 3.08647 3.08924 3.09336 3.09849 3.10014 3.10446 3.11240 3.11429 3.12119 3.12569 3.12967 3.13333 3.13812 3.14643 3.14981 3.15278 3.16249 3.16795 3.17393 3.18141 3.18615 3.19374 3.20904 3.22354 3.23343 3.27689 3.28491 3.28863 3.29747 3.30523 3.31165 3.31684 3.32146 3.32564 3.33535 3.33928 3.34568 3.35108 3.36006 3.37710 3.40971 3.52578 3.66775 3.68673 3.68990 3.70019 3.71060 3.71566 3.72261 3.72675 3.73531 3.74234 3.74992 3.76176 3.77362 3.79609 3.86735 3.88764 3.90004 3.90668 3.90995 3.91364 3.92524 3.93006 3.93692 3.93918 3.94605 3.96430 3.98446 3.99072 4.01222 4.03925 4.97177 4.98370 5.00345 5.00526 5.02409 5.02902 5.03351 5.03986 5.04336 5.06656 5.07369 5.08503 5.09607 5.10818 5.18273 5.37638 5.38281 5.39544 5.40800 5.40891 5.43062 5.44494 5.45987 5.46993 5.48097 5.49101 5.49718 5.53334 5.58697 5.58842 5.64374 5.65590 5.65990 5.66260 5.66506 5.67951 5.68453 5.68972 5.72191 5.72772 5.74510 5.76246 5.76786 5.78104 5.81069 49.86135 49.87949 49.88581 49.91139 49.91455 49.91955 49.92166 49.92730 49.93126 49.94601 49.95002 49.95497 49.96223 49.97461 49.98884 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 46 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 H -0.765203 0.414603 0.415948 -0.816220 0.391412 -0.710437 0.359754 0.428115 0.368259 -0.903856 0.535211 -0.814690 0.374929 -0.819638 0.441428 0.363240 -0.702761 0.482730 0.509007 -0.794272 0.450642 0.385539 -0.725187 0.377219 0.519805 -0.733692 0.381844 0.369236 -0.752314 0.426697 0.349411 -0.746146 0.412701 0.335692 -0.650604 0.326381 0.326572 -0.761221 0.385014 0.381234 -0.727041 0.383299 0.327825 0.367983 0.424089 0.407466 1.00000 -3.0574 0.9805 -4.5145 5.5398 -49.0498 -65.5221 -90.7067 10.0338 26.3295 7.8878 19.3764 2.9041 -22.2805 10.0338 26.3295 7.8878 -72.9777 118.1472 -5.3603 8.1740 -53.1614 -28.7517 17.3332 -26.3163 -50.5378 38.2443 -2361.2883 -1783.6298 -1306.6380 112.4675 500.0513 343.3357 165.2754 296.1990 39.0379 -692.2355 -683.5997 -552.5878 6.2104 -120.0389 -8.3335 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF68 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6707946 RMSD=2.032e-09 Dipole=-0.7948303,-0.0219093,-2.0293177 Quadrupole=12.6622431,-3.2982447,-9.3639984,11.0809232,21.1250292,-4.2460826 PG=C01 [X(H31O15)] 0 4.019578669 0.1378415806 1.2434142267 0 -0.43306084 2.1169977763 -1.3671875999 0 -2.4440890282 -0.9550697895 1.2048849443 0 -0.25752702 1.4360834849 1.6208675884 0 0.0925776437 1.6575081581 0.7328014783 0 1.4562598044 -3.3819139786 -0.1267967841 0 1.5385497759 -4.3267480615 -0.3080215545 0 0.4884841072 1.0251805445 2.1069898882 0 0.6717451168 -3.0815674903 -0.6207754906 0 0.4769483518 1.9926716002 -1.0111783201 0 1.0016583369 2.7893873901 -1.2566706157 0 -1.4904924053 -1.0568666065 1.3987605869 0 -1.1300214022 -0.1460154136 1.4711355342 0 -0.7114867903 -1.7962552757 -1.1146222444 0 -1.5041066843 -1.5219229309 -1.624802838 0 -2.1375852897 1.882782 1.2888042373 0 1.1879295358 -0.280455612 -1.930016509 0 0.4242422291 -0.8881709299 -1.6122412456 0 0.981128138 0.6558897094 -1.5715719417 0 3.2301152218 -1.374096516 -0.8870919513 0 3.5348304698 -0.8681972801 -0.0957921756 0 2.766675237 -2.1666012978 -0.5451847485 0 -2.9913402959 2.0464132708 0.8524075157 0 -3.4277684134 1.1718585223 0.82051722 0 2.0544363212 -0.6476245725 -1.5035494447 0 0.6757548896 -2.4654705652 2.4221735336 0 1.024328416 -2.8500060605 1.592808263 0 -0.1976035862 -2.1125902174 2.1630495375 0 -2.1599526 2.0216068431 -1.7466020532 0 -2.5214297162 2.13175256 -0.83207342 0 -2.5282194653 2.7431788545 -2.2717830425 0 1.7936873117 -0.0120893988 2.8385863692 0 1.4377822772 -0.9301144725 2.7349229955 0 1.9441369898 0.1097449341 3.7845631489 0 1.9549578222 4.2022701096 -1.669583978 0 2.7169396943 3.9486962732 -2.2068229896 0 2.335913519 4.5938813449 -0.872630973 0 -4.0314433597 -0.5329198743 0.4198093954 0 -3.8345242798 -0.6452615607 -0.5351615051 0 -4.914403343 -0.8919850102 0.5688490514 0 -2.9800773205 -0.5866218494 -2.1405024749 0 -2.7170619877 0.3615822221 -2.1494876829 0 4.7621881095 -0.2688603016 1.706740569 0 -3.4578508049 -0.7447597472 -2.9641429338 0 3.2633928033 0.0885304478 1.8718212079 0 -0.9361698739 -1.546797336 -0.1839080695 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0196,.1378,1.2434;-.4331,2.117,-1.3672;-2.4441,-.9551,1.2049;-.2575,1.4361,1.6209;.0926,1.6575,.7328;1.4563,-3.3819,-.1268;1.5386,-4.3267,-.308;.4885,1.0252,2.107;.6717,-3.0816,-.6208;.4769,1.9927,-1.0112;1.0017,2.7894,-1.2567;-1.4905,-1.0569,1.3988;-1.13,-.146,1.4711;-.7115,-1.7963,-1.1146;-1.5041,-1.5219,-1.6248;-2.1376,1.8828,1.2888;1.1879,-.2805,-1.93;.4242,-.8882,-1.6122;.9811,.6559,-1.5716;3.2301,-1.3741,-.8871;3.5348,-.8682,-.0958;2.7667,-2.1666,-.5452;-2.9913,2.0464,.8524;-3.4278,1.1719,.8205;2.0544,-.6476,-1.5035;.6758,-2.4655,2.4222;1.0243,-2.85,1.5928;-.1976,-2.1126,2.1631;-2.16,2.0216,-1.7466;-2.5214,2.1318,-.8321;-2.5282,2.7432,-2.2718;1.7937,-.0121,2.8386;1.4378,-.9301,2.7349;1.9441,.1097,3.7846;1.955,4.2023,-1.6696;2.7169,3.9487,-2.2068;2.3359,4.5939,-.8726;-4.0314,-.5329,.4198;-3.8345,-.6453,-.5352;-4.9144,-.892,.5688;-2.9801,-.5866,-2.1405;-2.7171,.3616,-2.1495;4.7622,-.2689,1.7067;-3.4579,-.7448,-2.9641;3.2634,.0885,1.8718;-.9362,-1.5468,-.1839; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF68/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 14H2OH3O CONF68 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 46 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1464.6580130189 46 46 46 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) -0.0493066777 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.527956 0.000000 6.555527 4.483011 0.000000 4.485704 3.069679 3.266758 0.000000 4.241633 2.213003 3.671935 0.979930 0.000000 4.564730 5.945261 4.782852 5.404118 5.290965 0.000000 5.338073 6.821359 5.433094 6.336934 6.243835 0.965570 0.000000 3.741893 3.756490 3.651735 0.980657 1.563641 5.034767 5.964735 0.000000 5.004776 5.366825 4.190877 5.128126 4.962504 0.974518 1.549077 4.933525 0.000000 4.590622 0.985046 4.704527 2.788711 1.817014 5.534198 6.446432 3.264835 5.092962 0.000000 4.731698 1.588314 5.652733 3.420118 2.462839 6.290329 7.199137 3.832752 5.914501 0.985060 0.000000 5.640243 4.340743 0.978415 2.790042 3.212078 4.051730 4.772874 2.958523 3.585137 4.356410 5.296773 0.000000 5.162443 3.696358 1.565960 1.812927 2.300561 4.439964 5.269269 2.096562 4.029878 3.649413 4.538896 0.982256 0.000000 5.628858 3.931267 3.014899 4.258755 3.998497 2.861684 3.480900 4.447383 1.951728 3.972285 4.897261 2.733247 3.095902 0.000000 6.441474 3.802006 3.035131 4.564881 4.268077 3.803598 4.342662 4.938059 2.859177 4.080869 5.000178 3.059150 3.408503 0.981727 0.000000 6.399808 3.164578 2.855589 1.960720 2.309440 6.529676 7.390676 2.881171 6.015280 3.483932 4.142007 3.012035 2.272542 4.620122 4.525750 0.000000 4.273625 2.948248 4.845025 4.200551 3.470749 3.597589 4.373361 4.300155 3.134771 2.552815 3.148337 4.342524 4.118107 2.563259 2.980177 5.108762 0.000000 4.704669 3.134654 4.020945 4.039797 3.477026 3.080643 3.842718 4.183028 2.419762 2.943350 3.739555 3.572226 3.531819 1.536920 2.029859 4.759959 1.026410 0.000000 4.174291 2.043659 4.694254 3.512070 2.665126 4.314740 5.170489 3.729731 3.868891 1.534674 2.156710 4.226738 3.789205 3.014426 3.304859 4.406063 1.023715 1.641919 0.000000 2.729151 5.083020 6.062058 5.133286 4.653904 2.784949 3.451792 4.715676 3.087335 4.350914 4.736793 5.254512 5.106879 3.970669 4.793634 6.644847 2.540524 2.938518 3.106010 0.000000 1.743723 5.125622 6.119378 4.758004 4.349122 3.261930 3.998969 4.209199 3.656757 4.286391 4.598100 5.246251 4.973696 4.464361 5.306234 6.454556 3.036077 3.460603 3.319964 0.987391 0.000000 3.174793 5.409549 5.628731 5.178506 4.838167 1.835544 2.496152 4.734095 2.287271 4.770697 5.308797 4.809772 4.830379 3.543872 4.452052 6.619123 2.822719 2.874019 3.494010 0.979664 1.574125 0.000000 7.276573 3.387680 3.071258 2.904612 3.110643 7.085670 7.904662 3.837456 6.471835 3.937622 4.576490 3.490185 2.941781 4.881909 4.591455 0.972684 5.533760 5.133467 4.856927 7.309737 7.210058 7.270316 0.000000 7.530671 3.827220 2.374697 3.280367 3.554769 6.744478 7.494838 4.124750 6.080705 4.390405 5.152759 3.009089 2.727588 4.464600 4.115401 1.545729 5.565907 5.000002 5.042488 7.329750 7.312950 7.168095 0.977923 0.000000 3.467643 3.721475 5.259931 4.410102 3.763481 3.119231 3.902739 4.276269 2.935167 3.114813 3.603102 4.599718 4.386472 3.020091 3.666378 5.636776 1.033209 1.651426 1.689901 1.513275 2.054751 1.932107 6.186132 6.226265 0.000000 4.398621 6.048781 3.673762 4.090872 4.493665 2.818919 3.415075 3.509851 3.104695 5.630494 6.422900 2.779238 3.089526 3.857618 4.692558 5.301576 4.896751 4.339082 5.078006 4.320543 4.131071 3.642319 6.022362 5.712650 4.540554 0.000000 4.245095 5.962943 3.971295 4.473757 4.682463 1.851089 2.461370 3.945704 2.253417 5.525568 6.318449 3.094726 3.459421 3.384320 4.302303 5.699947 4.363445 3.805423 4.722973 3.632315 3.616844 2.841448 6.375634 6.049214 3.936882 0.978375 0.000000 4.867730 5.514293 2.702708 3.590353 4.042704 3.096747 3.744718 3.212392 3.073169 5.232964 6.096072 1.835824 2.283761 3.332758 4.050144 4.526680 4.693571 4.017302 4.795966 4.647364 4.536733 4.015520 5.178808 4.798329 4.545520 0.976947 1.536904 0.000000 7.118664 1.770652 4.201501 3.911766 3.369555 6.700657 7.486658 4.780926 5.943769 2.737687 3.290183 4.451795 4.014123 4.132012 3.605769 3.038662 4.067118 3.893960 3.429607 6.428249 6.595961 6.576941 2.728859 2.986558 4.994491 6.749355 6.709987 6.018951 0.000000 7.146196 2.155887 3.699142 3.409711 3.083306 6.835199 7.646587 4.349963 6.117166 3.006941 3.609005 4.025760 3.525481 4.334163 3.874624 2.169665 4.558900 4.290173 3.872072 6.736043 6.798536 6.820719 1.750878 2.115160 5.395773 6.476617 6.578022 5.690815 0.989525 0.000000 7.875154 2.366450 5.076548 4.692257 4.132165 7.615366 8.389210 5.587993 6.847866 3.344162 3.673231 5.384247 4.930704 5.024540 4.433789 3.683838 4.803013 4.726386 4.142776 7.213026 7.384954 7.424486 3.234274 3.583372 5.752257 7.709002 7.670683 6.976962 0.965454 1.564178 0.000000 2.742562 5.213440 4.638636 2.790614 3.180513 4.501452 5.346262 1.820637 4.758953 4.535808 5.024611 3.735036 3.230469 5.008693 5.751251 4.631119 4.814409 4.738435 4.533866 4.218894 3.517823 4.127776 5.574839 5.721707 4.396139 2.728049 3.193376 2.972153 6.386794 6.057230 7.237835 0.000000 3.167144 5.441715 4.172597 3.116743 3.537493 3.768435 4.561446 2.262442 4.059098 4.847593 5.473364 3.221209 2.967421 4.493168 5.292651 4.773563 4.716582 4.463951 4.611924 4.065534 3.523406 3.748862 5.658684 5.635319 4.292402 1.742359 2.271861 2.097564 6.460683 6.146044 7.368131 0.990043 0.000000 3.281110 6.018361 5.200490 3.359773 3.890642 5.265780 6.049481 2.402332 5.586633 5.356976 5.786431 4.341626 3.855880 5.889583 6.619212 5.102248 5.777588 5.694859 5.469355 5.067533 4.306255 4.960347 6.058643 6.226638 5.343212 3.177520 3.796046 3.486421 7.147906 6.733731 7.975981 0.965583 1.561873 0.000000 5.409972 3.184719 7.362903 4.834661 3.964307 7.755562 8.647046 5.148490 7.470002 2.738674 1.753715 6.996026 6.187795 6.587884 6.688312 5.557067 4.555325 5.315917 3.678962 5.773576 5.539175 6.518104 5.956007 6.660161 4.853755 7.927017 7.825846 7.694158 4.657651 5.002651 4.752943 6.173365 6.782958 6.818842 0.000000 5.303171 3.739333 7.894485 5.460027 4.558312 7.723579 8.571874 5.667622 7.491527 3.205177 2.277933 7.467153 6.715144 6.778752 6.934238 6.328809 4.505576 5.385654 3.776130 5.507918 5.322392 6.337222 6.749965 7.391418 4.696772 8.169185 7.970225 8.020570 5.263987 5.712419 5.382303 6.480461 7.061154 7.157617 0.966200 0.000000 5.212357 3.747900 7.612841 4.786978 4.028927 8.058745 8.973974 5.002675 7.857824 3.200194 2.276823 7.192465 6.322386 7.083718 7.260481 5.659863 5.118114 5.852727 4.222765 6.034614 5.645811 6.782102 6.151828 6.913539 5.286839 7.965319 7.950478 7.785295 5.252926 5.445871 5.389111 5.939875 6.658499 6.476915 0.966240 1.530200 0.000000 8.120788 4.812876 1.820508 4.422890 4.680116 6.207289 6.778473 5.069911 5.449624 5.362083 6.259427 2.772958 3.110182 3.869445 3.397940 3.190214 5.729509 4.910048 5.523110 7.426022 7.591229 7.057942 2.814590 1.852366 6.383604 5.468266 5.683805 4.498063 3.836851 3.308751 4.498575 6.328815 5.952306 6.887826 7.913570 8.516147 8.276335 0.000000 8.090953 4.460078 2.248789 4.666408 4.725739 5.970630 6.517274 5.334767 5.123415 5.076818 5.975454 3.066587 3.404234 3.378450 2.717848 3.549290 5.225299 4.399568 5.094865 7.110850 7.385806 6.774246 3.143473 2.303311 5.968051 5.692241 5.744354 4.760314 3.374013 3.086127 4.025396 6.592408 6.210621 7.254170 7.635678 8.174386 8.101655 0.981513 0.000000 9.018404 5.734514 2.551661 5.311605 5.621090 6.875247 7.362547 5.935705 6.116742 6.315410 7.203111 3.526912 3.961330 4.616957 4.103542 3.991038 6.622444 5.767001 6.460233 8.287664 8.475368 7.865411 3.523175 2.555948 7.274563 6.095944 6.336472 5.126359 4.630046 4.102669 5.193985 7.136134 6.711452 7.640933 8.840257 9.453780 9.205416 0.964758 1.563922 0.000000 7.808388 3.794057 3.408028 5.064733 4.767935 5.616917 6.145284 5.715769 4.676551 4.458605 5.294603 3.868640 4.081761 2.768058 1.821874 4.309048 4.184534 3.458234 4.190306 6.384171 6.834043 6.169809 3.986290 3.472797 5.075013 6.141107 5.924169 5.347083 2.762358 3.051541 3.362883 6.921722 6.588266 7.735581 6.892737 7.282136 7.530264 2.768294 1.819516 3.342970 0.000000 7.546136 2.984985 3.613849 4.628115 4.228604 5.960005 6.594063 5.369682 5.067174 3.762699 4.529927 4.013295 3.985632 3.122426 2.300901 3.804168 3.963501 3.423202 3.754626 6.322590 6.694489 6.247950 3.453297 3.159522 4.919647 6.356376 6.190079 5.573794 1.796766 2.215255 2.392200 6.735531 6.541306 7.550044 6.067039 6.511455 6.713813 3.021427 2.206469 3.713367 0.984047 0.000000 0.965167 6.490914 7.256251 5.302051 5.144387 4.897155 5.560356 4.483223 5.482734 5.555618 5.681221 6.309661 5.898197 6.344615 7.206650 7.239552 5.099163 5.496996 5.089097 3.208857 2.261578 3.557339 8.136804 8.362802 4.216793 4.694239 4.543885 5.311035 8.067704 8.078342 8.834652 3.187319 3.542046 3.521662 6.266667 6.106292 6.015499 8.891225 8.892203 9.763171 8.651296 8.438432 0.000000 8.625223 4.459740 4.295665 6.001706 5.660727 6.257284 6.696987 6.665031 5.292032 5.175929 5.940781 4.796127 5.044698 3.474030 2.492976 5.170555 4.782078 4.113253 4.858560 7.031294 7.559118 6.827717 4.751246 4.242403 5.703339 7.004281 6.729621 6.228023 3.289336 3.700936 3.675499 7.860479 7.515380 8.686581 7.446307 7.792952 8.151271 3.438752 2.460027 3.824298 0.965225 1.560905 9.466397 0.000000 0.984451 5.316919 5.840313 3.778327 3.716601 4.393653 5.217421 2.938152 4.793662 4.438661 4.711426 4.912753 4.417878 5.317041 6.127723 5.720997 4.347145 4.599284 4.169842 3.122817 2.204656 3.342793 6.632812 6.859335 3.660140 3.677184 3.704896 4.111963 6.800180 6.704474 7.599960 1.762042 2.261733 2.323675 5.583584 5.642236 5.356344 7.463858 7.530766 8.338795 7.452214 7.211888 1.549635 8.322021 0.000000 5.425376 3.882868 2.133708 3.551809 3.488015 3.015731 3.723945 3.727321 2.265340 3.899887 4.869137 1.747039 2.176910 0.989414 1.548983 3.921007 3.027262 2.079578 3.233183 4.228738 4.523064 3.771702 4.267181 3.822044 3.390235 3.199050 2.949344 2.524641 4.083279 4.057696 5.029686 4.352347 3.812548 5.175815 6.604364 6.902017 6.992053 3.312573 3.055586 4.101434 2.987935 3.267567 6.138319 3.838209 4.953448 0.000000 H31O15(1+) 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.014,1.0298,.7187;-1.2803,2.1583,-.4016;-1.7537,-2.0734,1.0007;-.25,.6292,2.0527;-.1847,1.2343,1.2847;2.2405,-2.4804,-1.5986;2.5283,-3.2279,-2.1378;.6694,.354,2.2545;1.3128,-2.3131,-1.8458;-.3138,2.2337,-.2273;-.0915,3.1931,-.2053;-.7894,-1.91,1.0302;-.6786,-1.0093,1.406;-.4383,-1.4748,-1.6452;-1.3703,-1.3278,-1.9163;-2.2052,.5079,2.1353;.7483,.7652,-2.0252;.2684,-.1305,-1.881;.3868,1.4054,-1.3128;3.1908,.1344,-1.7244;3.5222,.4216,-.8397;3.0469,-.8327,-1.6635;-3.148,.5125,1.8961;-3.3304,-.3948,1.58;1.7551,.5884,-1.875;1.8488,-2.7714,1.1777;2.0879,-2.7215,.2303;.8777,-2.6647,1.176;-2.9583,1.6247,-.5886;-3.1167,1.3,.3327;-3.6159,2.3129,-.7497;2.3356,-.3695,2.3761;2.2238,-1.2647,1.9683;2.6605,-.5239,3.2721;.3291,4.8947,-.1483;.987,5.1014,-.825;.7636,5.1045,.6888;-3.5321,-1.9695,.6256;-3.5364,-1.6882,-.3147;-4.2286,-2.6297,.7246;-3.1198,-.8224,-1.8599;-3.1288,.1057,-1.5331;4.9238,.7647,.9016;-3.7134,-.8493,-2.6205;3.4632,.5273,1.3616;-.5021,-1.6363,-.6712; 0.3033904 0.2391379 0.1960099 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= 516 RedAO= T EigKep= 1.53D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67079462053 -1147.67079462 1 1.143700152977e+03 -5.622468286197e+03 1.866472382240e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT14580.700S Tue Nov 5 18:23:45 2024 -19.16942 -19.14170 -19.13970 -19.13513 -19.13478 -19.13385 -19.13225 -19.13090 -19.13045 -19.12562 -19.12552 -19.12277 -19.12268 -19.11896 -19.11816 -1.07493 -1.03559 -1.03308 -1.03050 -1.02647 -1.02486 -1.02087 -1.02009 -1.01445 -1.01260 -1.00781 -1.00739 -1.00235 -1.00091 -0.99391 -0.57590 -0.56594 -0.55613 -0.55261 -0.55042 -0.54571 -0.54246 -0.54049 -0.53825 -0.53775 -0.53605 -0.53309 -0.53193 -0.52898 -0.52408 -0.51912 -0.45380 -0.44976 -0.43178 -0.43133 -0.42561 -0.41580 -0.41394 -0.41060 -0.40371 -0.40150 -0.39170 -0.38864 -0.38627 -0.38110 -0.36933 -0.34225 -0.33817 -0.33727 -0.33514 -0.33417 -0.33173 -0.33081 -0.32907 -0.32850 -0.32611 -0.32477 -0.32262 -0.32096 -0.32003 -0.00419 0.02034 0.02440 0.03887 0.05009 0.05557 0.06295 0.07145 0.08239 0.08982 0.09366 0.09824 0.10427 0.10945 0.11126 0.11426 0.11763 0.12960 0.13411 0.13780 0.13881 0.14036 0.14567 0.15062 0.15416 0.15902 0.16358 0.16800 0.17043 0.17571 0.17973 0.18254 0.19015 0.19462 0.19738 0.20070 0.20251 0.20795 0.21038 0.21648 0.22217 0.22301 0.22405 0.23226 0.23276 0.23559 0.23916 0.24988 0.25131 0.25253 0.25754 0.25963 0.26148 0.26270 0.26531 0.26869 0.27270 0.27609 0.27690 0.27877 0.28591 0.28724 0.29125 0.29202 0.29723 0.29890 0.30245 0.30913 0.31202 0.31665 0.32334 0.32771 0.33953 0.34751 0.35373 0.37099 0.37698 0.38478 0.38848 0.41397 0.43130 0.44158 0.44854 0.45925 0.46731 0.47327 0.48100 0.48427 0.49122 0.49521 0.50557 0.51657 0.52847 0.52994 0.54094 0.54429 0.54743 0.55995 0.56919 0.56934 0.57732 0.57970 0.58535 0.59927 0.60657 0.61199 0.61931 0.62493 0.63061 0.63426 0.64133 0.64365 0.65750 0.66404 0.67301 0.68158 0.68494 0.68803 0.69745 0.72018 0.72549 0.74781 0.91980 0.93545 0.93930 0.95172 0.95774 0.96195 0.97090 0.97329 0.99011 0.99130 0.99498 1.01128 1.01697 1.01814 1.02281 1.02883 1.03147 1.03555 1.04130 1.04511 1.04852 1.05617 1.05882 1.06496 1.06786 1.06876 1.07365 1.08431 1.08906 1.09530 1.09924 1.10465 1.11155 1.11694 1.12256 1.13133 1.14000 1.14235 1.14488 1.15443 1.16321 1.17492 1.18304 1.19307 1.20261 1.22248 1.23807 1.25291 1.26458 1.27055 1.27314 1.27794 1.29090 1.29443 1.30075 1.30514 1.31438 1.31663 1.32814 1.33065 1.34067 1.35106 1.35293 1.36248 1.37266 1.37535 1.38742 1.39349 1.39426 1.40163 1.41070 1.42767 1.43551 1.44609 1.44827 1.45924 1.46626 1.47754 1.49476 1.50711 1.51146 1.51732 1.52402 1.52967 1.53540 1.54417 1.56080 1.56325 1.57439 1.57648 1.58992 1.59106 1.60391 1.61748 1.62880 1.63650 1.64093 1.64852 1.65734 1.66852 1.67195 1.67841 1.69348 1.70100 1.71837 1.72388 1.74785 1.74937 1.75782 1.76893 1.78176 1.78460 1.79750 1.80389 1.81444 1.82559 1.83877 1.85155 1.88658 1.90556 1.92083 1.96909 2.02633 2.03150 2.03291 2.04236 2.05326 2.05784 2.08487 2.13785 2.15664 2.21750 2.21988 2.23933 2.24486 2.25984 2.27482 2.29398 2.31274 2.31617 2.32343 2.34479 2.36073 2.37839 2.38449 2.39565 2.40532 2.42751 2.43059 2.45064 2.45969 2.47602 2.52033 2.53064 2.55884 2.56414 2.56577 2.57415 2.59676 2.60723 2.62224 2.68755 2.69260 2.69337 2.70611 2.71310 2.72589 2.73902 2.74030 2.75426 2.76681 2.77208 2.77860 2.79925 2.80570 2.82318 2.83573 2.84287 2.86471 2.88177 2.88739 2.90219 2.94091 2.95737 3.06672 3.07266 3.07853 3.08647 3.08924 3.09336 3.09849 3.10014 3.10446 3.11240 3.11429 3.12119 3.12569 3.12967 3.13333 3.13812 3.14643 3.14981 3.15278 3.16249 3.16795 3.17393 3.18141 3.18615 3.19374 3.20904 3.22354 3.23343 3.27689 3.28491 3.28863 3.29747 3.30523 3.31165 3.31684 3.32146 3.32564 3.33535 3.33928 3.34568 3.35108 3.36006 3.37710 3.40971 3.52578 3.66775 3.68673 3.68990 3.70019 3.71060 3.71566 3.72261 3.72675 3.73531 3.74234 3.74992 3.76176 3.77362 3.79609 3.86735 3.88764 3.90004 3.90668 3.90995 3.91364 3.92524 3.93006 3.93692 3.93918 3.94605 3.96430 3.98446 3.99072 4.01222 4.03925 4.97177 4.98370 5.00345 5.00526 5.02409 5.02902 5.03351 5.03986 5.04336 5.06656 5.07369 5.08503 5.09607 5.10818 5.18273 5.37638 5.38281 5.39544 5.40800 5.40891 5.43062 5.44494 5.45987 5.46993 5.48097 5.49101 5.49718 5.53334 5.58697 5.58842 5.64374 5.65590 5.65990 5.66260 5.66506 5.67951 5.68453 5.68972 5.72191 5.72772 5.74510 5.76246 5.76786 5.78104 5.81069 49.86135 49.87949 49.88581 49.91139 49.91455 49.91955 49.92166 49.92730 49.93126 49.94601 49.95002 49.95497 49.96223 49.97461 49.98884 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 46 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 H -0.765203 0.414603 0.415948 -0.816220 0.391412 -0.710437 0.359754 0.428115 0.368259 -0.903856 0.535211 -0.814690 0.374929 -0.819638 0.441428 0.363240 -0.702761 0.482730 0.509007 -0.794272 0.450642 0.385539 -0.725187 0.377219 0.519805 -0.733692 0.381844 0.369236 -0.752314 0.426697 0.349411 -0.746146 0.412701 0.335692 -0.650604 0.326381 0.326572 -0.761221 0.385014 0.381234 -0.727041 0.383299 0.327825 0.367983 0.424089 0.407466 1.00000 -3.0574 0.9805 -4.5145 5.5398 -49.0498 -65.5221 -90.7067 10.0338 26.3295 7.8878 19.3764 2.9041 -22.2805 10.0338 26.3295 7.8878 -72.9777 118.1472 -5.3603 8.1740 -53.1614 -28.7517 17.3332 -26.3163 -50.5378 38.2443 -2361.2883 -1783.6298 -1306.6380 112.4675 500.0513 343.3357 165.2754 296.1990 39.0379 -692.2355 -683.5997 -552.5878 6.2104 -120.0389 -8.3335 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF68 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6707946 RMSD=2.032e-09 Dipole=-0.7948303,-0.0219093,-2.0293177 Quadrupole=12.6622431,-3.2982447,-9.3639984,11.0809232,21.1250292,-4.2460826 PG=C01 [X(H31O15)] 0 4.019578669 0.1378415806 1.2434142267 0 -0.43306084 2.1169977763 -1.3671875999 0 -2.4440890282 -0.9550697895 1.2048849443 0 -0.25752702 1.4360834849 1.6208675884 0 0.0925776437 1.6575081581 0.7328014783 0 1.4562598044 -3.3819139786 -0.1267967841 0 1.5385497759 -4.3267480615 -0.3080215545 0 0.4884841072 1.0251805445 2.1069898882 0 0.6717451168 -3.0815674903 -0.6207754906 0 0.4769483518 1.9926716002 -1.0111783201 0 1.0016583369 2.7893873901 -1.2566706157 0 -1.4904924053 -1.0568666065 1.3987605869 0 -1.1300214022 -0.1460154136 1.4711355342 0 -0.7114867903 -1.7962552757 -1.1146222444 0 -1.5041066843 -1.5219229309 -1.624802838 0 -2.1375852897 1.882782 1.2888042373 0 1.1879295358 -0.280455612 -1.930016509 0 0.4242422291 -0.8881709299 -1.6122412456 0 0.981128138 0.6558897094 -1.5715719417 0 3.2301152218 -1.374096516 -0.8870919513 0 3.5348304698 -0.8681972801 -0.0957921756 0 2.766675237 -2.1666012978 -0.5451847485 0 -2.9913402959 2.0464132708 0.8524075157 0 -3.4277684134 1.1718585223 0.82051722 0 2.0544363212 -0.6476245725 -1.5035494447 0 0.6757548896 -2.4654705652 2.4221735336 0 1.024328416 -2.8500060605 1.592808263 0 -0.1976035862 -2.1125902174 2.1630495375 0 -2.1599526 2.0216068431 -1.7466020532 0 -2.5214297162 2.13175256 -0.83207342 0 -2.5282194653 2.7431788545 -2.2717830425 0 1.7936873117 -0.0120893988 2.8385863692 0 1.4377822772 -0.9301144725 2.7349229955 0 1.9441369898 0.1097449341 3.7845631489 0 1.9549578222 4.2022701096 -1.669583978 0 2.7169396943 3.9486962732 -2.2068229896 0 2.335913519 4.5938813449 -0.872630973 0 -4.0314433597 -0.5329198743 0.4198093954 0 -3.8345242798 -0.6452615607 -0.5351615051 0 -4.914403343 -0.8919850102 0.5688490514 0 -2.9800773205 -0.5866218494 -2.1405024749 0 -2.7170619877 0.3615822221 -2.1494876829 0 4.7621881095 -0.2688603016 1.706740569 0 -3.4578508049 -0.7447597472 -2.9641429338 0 3.2633928033 0.0885304478 1.8718212079 0 -0.9361698739 -1.546797336 -0.1839080695 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0196,.1378,1.2434;-.4331,2.117,-1.3672;-2.4441,-.9551,1.2049;-.2575,1.4361,1.6209;.0926,1.6575,.7328;1.4563,-3.3819,-.1268;1.5386,-4.3267,-.308;.4885,1.0252,2.107;.6717,-3.0816,-.6208;.4769,1.9927,-1.0112;1.0017,2.7894,-1.2567;-1.4905,-1.0569,1.3988;-1.13,-.146,1.4711;-.7115,-1.7963,-1.1146;-1.5041,-1.5219,-1.6248;-2.1376,1.8828,1.2888;1.1879,-.2805,-1.93;.4242,-.8882,-1.6122;.9811,.6559,-1.5716;3.2301,-1.3741,-.8871;3.5348,-.8682,-.0958;2.7667,-2.1666,-.5452;-2.9913,2.0464,.8524;-3.4278,1.1719,.8205;2.0544,-.6476,-1.5035;.6758,-2.4655,2.4222;1.0243,-2.85,1.5928;-.1976,-2.1126,2.1631;-2.16,2.0216,-1.7466;-2.5214,2.1318,-.8321;-2.5282,2.7432,-2.2718;1.7937,-.0121,2.8386;1.4378,-.9301,2.7349;1.9441,.1097,3.7846;1.955,4.2023,-1.6696;2.7169,3.9487,-2.2068;2.3359,4.5939,-.8726;-4.0314,-.5329,.4198;-3.8345,-.6453,-.5352;-4.9144,-.892,.5688;-2.9801,-.5866,-2.1405;-2.7171,.3616,-2.1495;4.7622,-.2689,1.7067;-3.4579,-.7448,-2.9641;3.2634,.0885,1.8718;-.9362,-1.5468,-.1839; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF68/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 14H2OH3O CONF68 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 46 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 954 A 864 A 864 1211 954 75 75 1464.6580130189 46 46 46 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) -0.0493066777 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.527956 0.000000 6.555527 4.483011 0.000000 4.485704 3.069679 3.266758 0.000000 4.241633 2.213003 3.671935 0.979930 0.000000 4.564730 5.945261 4.782852 5.404118 5.290965 0.000000 5.338073 6.821359 5.433094 6.336934 6.243835 0.965570 0.000000 3.741893 3.756490 3.651735 0.980657 1.563641 5.034767 5.964735 0.000000 5.004776 5.366825 4.190877 5.128126 4.962504 0.974518 1.549077 4.933525 0.000000 4.590622 0.985046 4.704527 2.788711 1.817014 5.534198 6.446432 3.264835 5.092962 0.000000 4.731698 1.588314 5.652733 3.420118 2.462839 6.290329 7.199137 3.832752 5.914501 0.985060 0.000000 5.640243 4.340743 0.978415 2.790042 3.212078 4.051730 4.772874 2.958523 3.585137 4.356410 5.296773 0.000000 5.162443 3.696358 1.565960 1.812927 2.300561 4.439964 5.269269 2.096562 4.029878 3.649413 4.538896 0.982256 0.000000 5.628858 3.931267 3.014899 4.258755 3.998497 2.861684 3.480900 4.447383 1.951728 3.972285 4.897261 2.733247 3.095902 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3.699142 3.409711 3.083306 6.835199 7.646587 4.349963 6.117166 3.006941 3.609005 4.025760 3.525481 4.334163 3.874624 2.169665 4.558900 4.290173 3.872072 6.736043 6.798536 6.820719 1.750878 2.115160 5.395773 6.476617 6.578022 5.690815 0.989525 0.000000 7.875154 2.366450 5.076548 4.692257 4.132165 7.615366 8.389210 5.587993 6.847866 3.344162 3.673231 5.384247 4.930704 5.024540 4.433789 3.683838 4.803013 4.726386 4.142776 7.213026 7.384954 7.424486 3.234274 3.583372 5.752257 7.709002 7.670683 6.976962 0.965454 1.564178 0.000000 2.742562 5.213440 4.638636 2.790614 3.180513 4.501452 5.346262 1.820637 4.758953 4.535808 5.024611 3.735036 3.230469 5.008693 5.751251 4.631119 4.814409 4.738435 4.533866 4.218894 3.517823 4.127776 5.574839 5.721707 4.396139 2.728049 3.193376 2.972153 6.386794 6.057230 7.237835 0.000000 3.167144 5.441715 4.172597 3.116743 3.537493 3.768435 4.561446 2.262442 4.059098 4.847593 5.473364 3.221209 2.967421 4.493168 5.292651 4.773563 4.716582 4.463951 4.611924 4.065534 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5.840313 3.778327 3.716601 4.393653 5.217421 2.938152 4.793662 4.438661 4.711426 4.912753 4.417878 5.317041 6.127723 5.720997 4.347145 4.599284 4.169842 3.122817 2.204656 3.342793 6.632812 6.859335 3.660140 3.677184 3.704896 4.111963 6.800180 6.704474 7.599960 1.762042 2.261733 2.323675 5.583584 5.642236 5.356344 7.463858 7.530766 8.338795 7.452214 7.211888 1.549635 8.322021 0.000000 5.425376 3.882868 2.133708 3.551809 3.488015 3.015731 3.723945 3.727321 2.265340 3.899887 4.869137 1.747039 2.176910 0.989414 1.548983 3.921007 3.027262 2.079578 3.233183 4.228738 4.523064 3.771702 4.267181 3.822044 3.390235 3.199050 2.949344 2.524641 4.083279 4.057696 5.029686 4.352347 3.812548 5.175815 6.604364 6.902017 6.992053 3.312573 3.055586 4.101434 2.987935 3.267567 6.138319 3.838209 4.953448 0.000000 H31O15(1+) 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.014,1.0298,.7187;-1.2803,2.1583,-.4016;-1.7537,-2.0734,1.0007;-.25,.6292,2.0527;-.1847,1.2343,1.2847;2.2405,-2.4804,-1.5986;2.5283,-3.2279,-2.1378;.6694,.354,2.2545;1.3128,-2.3131,-1.8458;-.3138,2.2337,-.2273;-.0915,3.1931,-.2053;-.7894,-1.91,1.0302;-.6786,-1.0093,1.406;-.4383,-1.4748,-1.6452;-1.3703,-1.3278,-1.9163;-2.2052,.5079,2.1353;.7483,.7652,-2.0252;.2684,-.1305,-1.881;.3868,1.4054,-1.3128;3.1908,.1344,-1.7244;3.5222,.4216,-.8397;3.0469,-.8327,-1.6635;-3.148,.5125,1.8961;-3.3304,-.3948,1.58;1.7551,.5884,-1.875;1.8488,-2.7714,1.1777;2.0879,-2.7215,.2303;.8777,-2.6647,1.176;-2.9583,1.6247,-.5886;-3.1167,1.3,.3327;-3.6159,2.3129,-.7497;2.3356,-.3695,2.3761;2.2238,-1.2647,1.9683;2.6605,-.5239,3.2721;.3291,4.8947,-.1483;.987,5.1014,-.825;.7636,5.1045,.6888;-3.5321,-1.9695,.6256;-3.5364,-1.6882,-.3147;-4.2286,-2.6297,.7246;-3.1198,-.8224,-1.8599;-3.1288,.1057,-1.5331;4.9238,.7647,.9016;-3.7134,-.8493,-2.6205;3.4632,.5273,1.3616;-.5021,-1.6363,-.6712; 0.3033904 0.2391379 0.1960099 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= 864 RedAO= T EigKep= 8.31D-05 NBF= 864 NBsUse= 864 1.00D-06 EigRej= -1.00D+00 NBFU= 864 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 919 918 918 918 919 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68283587242 -1147.71067188924 -0.027836016817 -1147.71077369374 -0.000101804505 -1147.71079185916 -0.000018165423 -1147.71080117207 -0.000009312907 -1147.71080125610 -0.000000084034 -1147.71080128287 -0.000000026763 -1147.71080128307 -0.000000000200 -1147.71080128312 -0.000000000049 -1147.71080128 9 1.143600910794e+03 -5.622710883930e+03 1.866774215493e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 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. PT4451.100S Tue Nov 5 18:33:11 2024 -19.16910 -19.14141 -19.13949 -19.13495 -19.13443 -19.13368 -19.13192 -19.13072 -19.13029 -19.12544 -19.12544 -19.12270 -19.12239 -19.11886 -19.11815 -1.07407 -1.03475 -1.03223 -1.02961 -1.02559 -1.02397 -1.01999 -1.01927 -1.01355 -1.01173 -1.00688 -1.00645 -1.00136 -0.99996 -0.99295 -0.57496 -0.56505 -0.55520 -0.55171 -0.54951 -0.54472 -0.54135 -0.53951 -0.53726 -0.53673 -0.53508 -0.53210 -0.53095 -0.52803 -0.52313 -0.51811 -0.45382 -0.44972 -0.43183 -0.43139 -0.42566 -0.41596 -0.41407 -0.41069 -0.40383 -0.40160 -0.39181 -0.38889 -0.38630 -0.38123 -0.36951 -0.34250 -0.33841 -0.33761 -0.33545 -0.33451 -0.33183 -0.33094 -0.32934 -0.32868 -0.32631 -0.32503 -0.32283 -0.32127 -0.32029 -0.00502 0.01888 0.02338 0.03734 0.04848 0.05379 0.06135 0.07038 0.08080 0.08821 0.09240 0.09695 0.10285 0.10847 0.10994 0.11260 0.11574 0.12831 0.13260 0.13682 0.13754 0.13853 0.14438 0.14919 0.15210 0.15726 0.16097 0.16619 0.16853 0.17395 0.17800 0.18039 0.18740 0.19135 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0.87310 0.87592 0.88083 0.88764 0.89368 0.89475 0.89956 0.90485 0.91075 0.91198 0.91881 0.92342 0.92774 0.93106 0.94212 0.94235 0.94615 0.95030 0.95357 0.95782 0.96055 0.96679 0.97046 0.97428 0.97810 0.98413 0.98661 0.99611 0.99893 1.00599 1.00923 1.01105 1.01437 1.01738 1.02618 1.03427 1.03874 1.03907 1.04908 1.05078 1.05961 1.06488 1.07160 1.07240 1.07533 1.07621 1.08593 1.08909 1.09479 1.09852 1.10335 1.10820 1.10995 1.12195 1.12399 1.12637 1.12981 1.13605 1.14627 1.14708 1.15341 1.15498 1.16175 1.16603 1.17420 1.18155 1.18413 1.19012 1.19876 1.20698 1.20928 1.21230 1.21545 1.22168 1.22558 1.23129 1.23543 1.24469 1.25011 1.25480 1.26663 1.26975 1.27638 1.28177 1.28995 1.29280 1.29856 1.30397 1.31113 1.31790 1.32193 1.32773 1.33476 1.33930 1.35263 1.36223 1.36538 1.37383 1.38621 1.38947 1.39144 1.39906 1.40865 1.41819 1.42481 1.42569 1.43988 1.44640 1.45012 1.45483 1.46723 1.48059 1.49164 1.50177 1.50574 1.50686 1.51307 1.52091 1.53278 1.53975 1.55308 1.55544 1.56100 1.56646 1.57045 1.57425 1.57653 1.59005 1.59203 1.60343 1.61601 1.62447 1.63689 1.64953 1.65204 1.65901 1.67989 1.68349 1.68670 1.69940 1.70606 1.71038 1.72461 1.73090 1.74846 1.75852 1.77626 1.78614 1.79346 1.79934 1.81262 1.81819 1.83444 1.85550 1.87933 1.88957 1.90457 1.92662 1.94188 1.96683 1.97053 1.98659 1.99517 2.02770 2.03465 2.05662 2.06823 2.08636 2.09694 2.12805 2.13482 2.14997 2.18748 2.19955 2.21289 2.23045 2.23548 2.25172 2.26182 2.26602 2.27537 2.29324 2.31305 2.32670 2.33458 2.34420 2.35456 2.37240 2.39371 2.42996 2.43815 2.68612 2.70633 2.72074 2.73428 2.74253 2.74764 2.75781 2.76348 2.77198 2.78491 2.79127 2.79864 2.81441 2.82826 2.83418 2.84311 2.86228 2.88274 2.88531 2.90153 2.91228 2.92783 2.95490 2.97289 2.97475 2.99054 3.00449 3.04817 3.07506 3.10024 3.12171 3.12973 3.13209 3.14309 3.14803 3.16845 3.17983 3.18659 3.19569 3.20619 3.20897 3.21775 3.22995 3.23122 3.24648 3.26723 3.26848 3.27081 3.27856 3.28965 3.29647 3.31431 3.31674 3.32572 3.33145 3.33537 3.34012 3.34718 3.34990 3.35311 3.36305 3.36934 3.37453 3.38364 3.39094 3.39379 3.40455 3.41248 3.42178 3.42684 3.43027 3.43674 3.44392 3.44591 3.45039 3.45634 3.46110 3.46488 3.47462 3.47551 3.47777 3.48689 3.49089 3.50334 3.50724 3.51292 3.51796 3.52525 3.53208 3.53719 3.54760 3.55207 3.56364 3.57209 3.58574 3.59664 3.60647 3.61145 3.61998 3.62524 3.63379 3.63609 3.65764 3.66843 3.67613 3.68013 3.69791 3.79536 3.80136 3.82230 3.82657 3.83357 3.87160 3.88969 3.89306 3.93621 3.94690 3.95809 3.97387 3.98331 3.98867 4.01444 4.01840 4.02217 4.03044 4.04382 4.04780 4.05807 4.07839 4.08308 4.09168 4.11887 4.12520 4.13693 4.15807 4.16233 4.17584 4.18674 4.19227 4.19758 4.20519 4.21840 4.21990 4.22598 4.23323 4.23732 4.24736 4.25500 4.27839 4.28269 4.29310 4.30950 4.31683 4.31846 4.33295 4.34868 4.35141 4.35900 4.37098 4.38268 4.38522 4.41168 4.43299 4.45415 4.46185 4.47417 4.49733 4.49862 4.56236 4.63265 4.63636 4.64381 4.64656 4.65401 4.66449 4.69489 4.71541 4.72192 4.73932 4.75694 4.75948 4.76178 4.77347 4.82267 4.83734 4.84189 4.85177 4.86352 4.87421 4.87849 4.87954 4.88815 4.90450 4.91130 4.92618 4.93216 4.93623 4.96528 5.01374 5.03298 5.04193 5.04466 5.04807 5.07192 5.07423 5.10265 5.10938 5.12603 5.15091 5.15371 5.15913 5.16183 5.16988 5.17908 5.19093 5.19593 5.21049 5.21433 5.22097 5.22929 5.23295 5.25077 5.26042 5.26380 5.26921 5.27365 5.27939 5.28644 5.29034 5.29437 5.30346 5.30841 5.31519 5.31858 5.32559 5.33225 5.34345 5.34755 5.35290 5.35574 5.36400 5.37371 5.37802 5.38126 5.38695 5.38964 5.40112 5.40639 5.40690 5.41402 5.42386 5.42824 5.43261 5.43720 5.44060 5.44444 5.44692 5.45598 5.46245 5.47026 5.47830 5.48075 5.48143 5.49536 5.50428 5.51532 5.52699 5.53264 5.54331 5.54640 5.56362 5.57123 5.57777 5.58058 5.58214 5.58311 5.58945 5.59211 5.60002 5.60285 5.60764 5.61465 5.62007 5.62519 5.63580 5.63820 5.64854 5.65664 5.66566 5.66996 5.69857 5.70757 5.70980 5.71184 5.71743 5.71952 5.72956 5.73937 5.74595 5.75779 5.77217 5.78721 5.79449 5.80037 5.80764 5.82246 5.85981 5.87054 5.89237 5.89793 5.91719 5.92582 5.93816 5.94072 5.95929 5.98533 6.00361 6.01101 6.74118 6.78784 6.93898 6.94735 6.95070 6.95959 6.97034 6.98049 6.98554 6.98738 6.99056 6.99658 7.00048 7.00621 7.01199 7.01480 7.02362 7.02555 7.04078 7.05770 7.06830 7.07382 7.07716 7.08133 7.08418 7.12160 7.12814 7.14469 7.16246 7.17280 7.20401 14.36407 14.36593 14.37113 14.37551 14.38127 14.38223 14.38562 14.38874 14.38977 14.39103 14.39480 14.39640 14.40121 14.40353 14.40627 14.40834 14.41077 14.41137 14.41767 14.42747 14.43361 14.43658 14.44080 14.44415 14.44794 14.45151 14.45395 14.46121 14.46584 14.46941 14.47224 14.47612 14.47677 14.48240 14.48867 14.49474 14.49855 14.50449 14.50802 14.51311 14.51741 14.52240 14.53550 14.56222 14.57248 14.64200 14.66495 14.66910 14.67450 14.68045 14.68239 14.68911 14.69345 14.69889 14.70308 14.70781 14.71002 14.72446 14.74013 14.84483 14.88971 15.04153 15.04371 15.04690 15.04935 15.06136 15.06471 15.06568 15.06670 15.07351 15.08140 15.08586 15.10100 15.11095 15.13120 49.96490 50.00694 50.01589 50.02258 50.03343 50.03873 50.04888 50.06092 50.06189 50.07037 50.08479 50.09228 50.10452 50.11573 50.14829 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 46 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 H -0.830910 0.468737 0.398647 -0.905264 0.440622 -0.675912 0.321962 0.462690 0.367903 -0.999670 0.554764 -0.864707 0.458657 -0.954305 0.427952 0.346527 -0.976582 0.660961 0.644338 -0.942970 0.512838 0.433811 -0.763510 0.392817 0.649501 -0.830746 0.418750 0.385866 -0.792354 0.499833 0.307838 -0.791728 0.500762 0.301102 -0.621525 0.301382 0.300670 -0.718951 0.407543 0.332488 -0.716502 0.426573 0.305780 0.325245 0.504546 0.524530 1.00000 -2.9939 1.0959 -4.5363 5.5446 -48.8179 -64.7087 -89.4754 9.5915 25.3467 7.5695 18.8494 2.9586 -21.8081 9.5915 25.3467 7.5695 -71.4958 116.4347 -5.9643 7.3939 -51.8052 -28.6860 17.0781 -25.5475 -49.5516 36.7998 -2360.3771 -1779.4625 -1295.6331 110.9864 480.0707 326.3687 157.8903 288.3061 38.4854 -685.5467 -675.4518 -547.9755 5.4630 -117.7809 -8.9254 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF68 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7108013 RMSD=3.099e-09 Dipole=-0.7553711,0.0082174,-2.0464186 Quadrupole=12.2973518,-3.0980877,-9.1992642,10.640459,20.3880838,-4.2527693 PG=C01 [X(H31O15)] 0 4.019578669 0.1378415806 1.2434142267 0 -0.43306084 2.1169977763 -1.3671875999 0 -2.4440890282 -0.9550697895 1.2048849443 0 -0.25752702 1.4360834849 1.6208675884 0 0.0925776437 1.6575081581 0.7328014783 0 1.4562598044 -3.3819139786 -0.1267967841 0 1.5385497759 -4.3267480615 -0.3080215545 0 0.4884841072 1.0251805445 2.1069898882 0 0.6717451168 -3.0815674903 -0.6207754906 0 0.4769483518 1.9926716002 -1.0111783201 0 1.0016583369 2.7893873901 -1.2566706157 0 -1.4904924053 -1.0568666065 1.3987605869 0 -1.1300214022 -0.1460154136 1.4711355342 0 -0.7114867903 -1.7962552757 -1.1146222444 0 -1.5041066843 -1.5219229309 -1.624802838 0 -2.1375852897 1.882782 1.2888042373 0 1.1879295358 -0.280455612 -1.930016509 0 0.4242422291 -0.8881709299 -1.6122412456 0 0.981128138 0.6558897094 -1.5715719417 0 3.2301152218 -1.374096516 -0.8870919513 0 3.5348304698 -0.8681972801 -0.0957921756 0 2.766675237 -2.1666012978 -0.5451847485 0 -2.9913402959 2.0464132708 0.8524075157 0 -3.4277684134 1.1718585223 0.82051722 0 2.0544363212 -0.6476245725 -1.5035494447 0 0.6757548896 -2.4654705652 2.4221735336 0 1.024328416 -2.8500060605 1.592808263 0 -0.1976035862 -2.1125902174 2.1630495375 0 -2.1599526 2.0216068431 -1.7466020532 0 -2.5214297162 2.13175256 -0.83207342 0 -2.5282194653 2.7431788545 -2.2717830425 0 1.7936873117 -0.0120893988 2.8385863692 0 1.4377822772 -0.9301144725 2.7349229955 0 1.9441369898 0.1097449341 3.7845631489 0 1.9549578222 4.2022701096 -1.669583978 0 2.7169396943 3.9486962732 -2.2068229896 0 2.335913519 4.5938813449 -0.872630973 0 -4.0314433597 -0.5329198743 0.4198093954 0 -3.8345242798 -0.6452615607 -0.5351615051 0 -4.914403343 -0.8919850102 0.5688490514 0 -2.9800773205 -0.5866218494 -2.1405024749 0 -2.7170619877 0.3615822221 -2.1494876829 0 4.7621881095 -0.2688603016 1.706740569 0 -3.4578508049 -0.7447597472 -2.9641429338 0 3.2633928033 0.0885304478 1.8718212079 0 -0.9361698739 -1.546797336 -0.1839080695