Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2OH3O CONF80 gas 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 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:-2.7787,.7181,1.0985;.3294,2.7516,4.2986;-1.6376,1.7006,-.0342;1.0936,2.6083,1.1297;.6789,2.6996,2.0248;-1.3189,.1322,3.249;-1.7234,-.2816,4.0162;1.5681,3.4446,.935;-.5656,-.4743,2.9561;-.1354,2.6213,3.4703;-.5853,1.758,3.5314;-.9492,2.0904,-.6;-.2153,2.354,-.0009;2.4623,4.8849,.5483;2.4252,5.652,1.1236;-1.1424,-2.2318,-.0632;-.1336,.5679,-2.3858;.6247,.0627,-1.9423;-.8424,-.1481,-2.667;2.247,-2.7792,-3.111;2.5562,-2.4209,-3.9452;2.3132,-2.0638,-2.4583;-.2237,-2.5597,-.0126;-.1814,-3.2685,-.6725;-.5173,1.2318,-1.6726;2.4386,.3525,1.1141;2.0107,1.2505,1.1299;3.3554,.4629,1.3767;.6274,-1.3459,2.4734;.4143,-2.0037,1.7958;1.3535,-.8105,2.108;-1.7533,-1.2516,-2.9262;-2.3378,-1.3577,-2.1576;-1.2721,-2.1033,-3.004;1.5867,-.8696,-1.1419;2.063,-.4147,-.4126;.9577,-1.4834,-.6945;-2.8169,-1.5708,-.3182;-2.926,-.7333,.184;-3.5663,-2.1307,-.1024;-.2576,-3.5551,-2.7296;-.4771,-4.3802,-3.1679;-3.5565,1.2334,1.3279;.6783,-3.3443,-2.9706;-2.3022,.5142,1.9419;2.4098,5.2255,-.3475; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521542/Gau-390354.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521542/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF80/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF80 gas 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 1 1 1 1 2 3 4 4 4 4 5 6 6 6 6 8 9 10 12 12 14 14 16 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 26 29 29 32 32 33 34 35 35 38 38 41 41 3 39 43 45 10 12 5 8 13 27 10 7 9 11 45 14 29 11 13 25 15 46 23 38 18 19 25 35 32 21 22 44 35 24 37 27 28 31 36 30 31 33 34 38 41 36 37 39 40 42 44 1.8843 1.7218 0.9608 0.9899 0.9587 0.9725 0.9907 0.9811 1.7481 1.6385 1.661 0.961 1.0104 1.8059 1.6798 1.7388 1.5544 0.9754 0.9834 1.4402 0.9596 0.9598 0.9768 1.8182 1.0134 1.046 1.0473 1.5605 1.4542 0.9591 0.9707 1.6732 1.9201 0.9694 1.7375 0.9949 0.9601 1.8755 1.7495 0.9681 0.9734 0.9714 0.9813 1.9127 1.7922 0.9826 0.9862 0.9826 0.96 0.9598 0.9891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 39 39 43 5 5 5 8 8 13 7 7 7 9 9 11 2 2 5 3 3 13 8 8 15 18 18 19 21 21 22 20 16 16 24 27 27 27 28 28 31 9 9 30 19 19 33 32 18 18 18 22 22 36 26 16 16 16 33 33 39 34 34 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 22 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 33 35 35 35 35 35 35 36 38 38 38 38 38 38 41 41 41 39 43 45 43 45 45 8 13 27 13 27 27 9 11 45 11 45 45 5 11 11 13 25 25 15 46 46 19 25 25 22 44 44 35 24 37 37 28 31 36 31 36 36 30 31 31 33 34 34 38 22 36 37 36 37 37 35 33 39 40 39 40 40 42 44 44 99.9082 110.7464 109.1486 120.6437 108.6646 107.2559 107.6453 106.5218 108.0887 110.9707 115.8278 107.3757 106.6713 115.7111 118.21 106.4308 110.3252 98.8993 120.5145 106.8486 108.8005 106.3353 113.9942 112.9349 120.5936 118.2557 105.8833 106.4694 106.991 111.6348 106.7133 120.0946 104.8592 153.3246 104.5499 114.2799 98.9823 107.6065 107.613 108.5029 118.6154 119.6104 93.8021 115.4362 112.3764 105.9685 108.5874 111.4476 105.2422 157.4857 104.6624 113.7606 102.1976 127.8311 99.5119 105.1061 162.6944 86.8307 109.9041 118.3857 115.1116 118.4668 107.1858 119.8031 109.0084 106.7573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 1 4 4 6 6 4 23 17 17 12 4 26 32 23 1 20 1 1 4 4 6 6 4 23 17 17 12 4 26 32 23 1 20 1 3 5 8 9 11 13 16 18 19 25 27 31 34 37 39 44 45 3 5 8 9 11 13 16 18 19 25 27 31 34 37 39 44 45 12 10 14 29 10 12 38 35 32 17 26 29 41 35 38 41 6 12 10 14 29 10 12 38 35 32 17 26 29 41 35 38 41 6 2 1 21 3 3 6 2 1 1 16 6 2 6 2 17 2 4 2 1 21 3 3 6 2 1 1 16 6 2 6 2 17 2 4 -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 -2 178.1158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.1044 177.5954 178.0639 168.6404 174.4146 181.8444 172.0874 177.6498 177.0955 173.1787 178.8952 165.8823 182.3207 173.0473 168.3691 174.7365 170.9415 175.2307 181.1746 177.8107 186.4193 184.8635 174.8894 172.9947 186.9556 185.0172 174.656 166.2904 183.0926 183.5677 170.9983 180.3647 185.3076 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 3 3 3 39 39 39 43 43 43 39 39 43 43 45 45 3 3 3 43 43 43 45 45 45 8 8 13 13 27 27 5 5 8 8 27 27 5 5 13 13 27 27 5 5 5 8 8 8 13 13 13 7 7 9 9 45 45 7 7 11 11 45 45 3 3 13 13 18 18 25 25 19 19 19 25 25 25 21 21 22 22 16 16 16 24 24 24 24 24 24 37 37 37 21 44 20 20 20 27 27 28 28 36 36 27 28 31 19 34 19 19 33 33 32 32 32 18 22 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 17 17 17 17 17 17 17 17 17 17 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 20 20 22 22 22 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 33 33 33 35 35 35 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 38 38 38 38 38 38 38 38 38 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 26 26 26 26 26 26 26 26 26 10 10 10 10 10 10 29 29 29 29 29 29 17 17 17 17 32 32 32 32 35 35 35 35 35 35 41 41 41 41 35 35 35 35 35 35 38 38 38 38 38 38 22 22 35 35 35 29 29 29 29 29 29 36 36 36 33 33 41 41 41 41 38 38 38 36 36 36 7 9 11 7 9 11 7 9 11 13 25 13 25 13 25 16 33 40 16 33 40 16 33 40 2 11 2 11 2 11 3 25 3 25 3 25 15 46 15 46 15 46 28 31 36 28 31 36 28 31 36 2 5 2 5 2 5 30 31 30 31 30 31 18 19 18 19 33 34 33 34 22 36 37 22 36 37 34 42 34 42 18 22 36 18 22 36 33 39 40 33 39 40 35 35 18 36 37 9 30 9 30 9 30 35 35 35 38 38 42 44 42 44 16 39 40 26 26 26 172.8222 -64.491 45.9775 -81.4556 41.2312 151.6997 52.4312 175.118 -74.4135 -127.0466 -5.4882 104.087 -134.3546 -14.4427 107.1157 71.0295 -21.2457 -160.2644 -166.9528 100.7721 -38.2466 -41.6008 -133.876 87.1053 -59.4206 178.3063 -179.4115 58.3154 68.1851 -54.088 -24.2942 -147.2162 -142.2833 94.7947 90.1107 -32.8113 -5.9955 -139.4716 111.1426 -22.3336 -127.1162 99.4076 -91.6873 37.7821 135.7497 30.702 160.1714 -101.861 155.3211 -75.2095 22.7581 37.5239 167.6175 -81.7896 48.304 165.3966 -64.5098 92.4876 -146.3886 -143.4066 -22.2828 -37.931 83.1928 -88.6732 26.1678 31.2388 146.0798 89.0559 -24.6592 -25.2469 -138.962 64.3727 -148.9188 -37.9432 -178.9555 -32.2469 78.7286 -60.2206 73.4762 57.6194 -168.6837 -14.4968 -121.1586 104.517 95.2841 -11.3777 -145.7021 -54.4474 -169.3931 65.5641 50.8663 -64.0794 170.8778 122.1858 -6.2273 -66.5438 156.5288 38.8398 -1.8465 120.1999 121.5567 -116.3969 -111.3333 10.7131 -73.1391 163.0077 36.8612 -51.7929 67.6445 -154.9229 -28.3255 92.0542 -141.3484 -22.8314 87.6931 -143.6016 75.8177 -150.3917 -35.1565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1449.0968684622 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= 1.53D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 33 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00066 0.00188 0.00275 0.00292 0.00316 0.00352 0.00417 0.00421 0.00460 0.00491 0.00520 0.00531 0.00575 0.00623 0.00700 0.00751 0.00860 0.00905 0.00934 0.00984 0.01140 0.01208 0.01430 0.01566 0.01623 0.01744 0.01805 0.02037 0.02254 0.02333 0.02547 0.02657 0.02763 0.02879 0.03123 0.03173 0.03300 0.03602 0.03733 0.03758 0.03788 0.04012 0.04038 0.04168 0.04240 0.04304 0.04504 0.04608 0.04814 0.04930 0.05087 0.05207 0.05381 0.05474 0.05645 0.05764 0.05806 0.05916 0.05998 0.06110 0.06152 0.06353 0.06425 0.06510 0.06591 0.06718 0.06864 0.06994 0.07039 0.07164 0.07274 0.07454 0.07505 0.07799 0.07934 0.08012 0.08057 0.08265 0.08382 0.08770 0.08934 0.09158 0.09412 0.09536 0.09995 0.10148 0.10473 0.10925 0.10983 0.11557 0.11735 0.12215 0.12455 0.13049 0.13602 0.13961 0.15189 0.15578 0.15849 0.18780 0.35186 0.36162 0.40273 0.42326 0.44324 0.46071 0.46607 0.46993 0.48123 0.48432 0.48895 0.49702 0.50071 0.50178 0.50637 0.51103 0.51426 0.51448 0.52259 0.52717 0.53508 0.54159 0.55272 0.55301 0.55417 0.55475 0.55527 0.55569 0.55647 0.55739 0.56899 -4.53429495e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 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 3.50767 3.33192 1.82169 1.87000 1.81712 1.84366 1.86363 1.85069 3.34239 3.21346 3.25480 1.82091 1.89676 3.45996 3.26009 3.35532 3.04542 1.84635 1.85989 2.78896 1.81932 1.81991 1.84736 3.49486 1.91113 1.96169 1.96479 3.01104 2.82421 1.81655 1.84035 3.23724 3.56862 1.84399 3.31150 1.87487 1.82014 3.55938 3.37622 1.83686 1.84221 1.84176 1.85098 3.56957 3.50122 1.85556 1.86549 1.85904 1.82096 1.82007 1.86654 1.69098 1.94862 1.91156 2.12244 1.91109 1.86904 1.88005 1.81076 1.92121 1.92805 2.09085 1.81294 1.86337 2.05934 2.11033 1.86167 1.88842 1.66136 2.21738 1.87809 2.01685 1.86715 2.06846 2.01587 2.25648 2.16116 1.85837 1.85019 1.83844 1.92095 1.89093 2.31265 1.95391 2.62394 1.82496 2.04868 1.74577 1.87480 1.87781 1.93166 2.06176 2.12539 1.56883 2.08002 2.02423 1.86056 1.90673 1.97771 1.84225 2.78819 1.78349 1.99692 1.76869 2.24875 1.75476 1.84269 2.83730 1.45136 1.92604 2.07898 2.07076 2.05493 1.86272 2.13215 1.87982 1.86695 3.15774 2.92610 3.09818 3.06012 2.86574 3.06437 3.18665 2.96567 3.07847 3.08683 2.98830 3.10671 2.85905 3.22086 3.00122 2.84635 3.01008 3.03073 3.04891 3.07428 3.10646 3.22403 3.21615 3.03441 3.02497 3.25163 3.24344 3.01104 2.92260 3.22222 3.23999 2.98192 3.14311 3.27509 3.12729 -1.01834 0.87812 -1.37865 0.75890 2.65537 1.00694 -3.13869 -1.24223 -2.30602 -0.03752 1.74161 -2.27307 -0.33923 1.92927 1.16824 -0.38044 -2.84972 -3.00847 1.72603 -0.74325 -0.78613 -2.33481 1.47909 -0.72413 3.09948 -2.76349 1.06013 1.65312 -0.80646 -0.36769 -2.66441 -2.39226 1.59420 1.62766 -0.66907 1.36775 -1.64720 -2.95636 0.31187 -0.88349 2.38474 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0.00006 0.00010 -0.00007 -0.00002 0.00010 -0.00005 0.00008 0.00003 0.00008 0.00007 -0.00022 -0.00007 -0.00007 -0.00005 -0.00010 -0.00010 0.00004 -0.00006 -0.00001 -0.00012 -0.00013 0.00008 -0.00009 -0.00004 -0.00004 -0.00004 -0.00021 -0.00011 -0.00002 0.00007 0.00004 0.00001 0.00002 -0.00001 -0.00004 0.00006 0.00003 -0.00001 -0.00009 0.00004 -0.00011 0.00001 -0.00007 0.00005 -0.00004 0.00002 -0.00007 0.00006 0.00012 0.00003 -0.00004 0.00002 -0.00007 0.00033 -0.00004 0.00036 -0.00001 0.00044 0.00007 0.00016 -0.00004 0.00026 0.00006 0.00013 -0.00007 -0.00023 0.00024 -0.00038 0.00009 -0.00038 0.00010 -0.00007 -0.00015 -0.00011 0.00003 -0.00005 -0.00001 0.00009 0.00001 0.00004 -0.00044 -0.00011 -0.00043 -0.00010 -0.00037 -0.00004 0.00001 0.00009 -0.00000 0.00008 -0.00003 0.00005 -0.00019 -0.00030 -0.00006 -0.00017 0.00011 0.00010 0.00021 0.00020 -0.00012 0.00003 -0.00010 -0.00021 -0.00007 -0.00020 0.00003 0.00024 -0.00005 0.00016 -0.00002 0.00002 -0.00003 -0.00009 -0.00006 -0.00010 0.00012 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0.00023 0.00002 0.00024 0.00003 0.00006 -0.00002 0.00010 0.00003 0.00010 0.00003 0.00006 0.00007 0.00006 0.00007 -0.00005 -0.00008 -0.00006 -0.00009 -0.00003 -0.00000 0.00003 0.00002 0.00005 0.00008 0.00065 0.00064 -0.00003 -0.00004 0.00018 0.00022 0.00015 0.00016 0.00020 0.00013 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00004 -0.00050 0.00004 0.00005 0.00001 0.00001 -0.00004 -0.00012 -0.00003 -0.00011 -0.00009 -0.00017 -0.00012 -0.00017 -0.00010 -0.00009 -0.00005 0.00013 0.00013 0.00009 0.00009 0.00005 0.00007 0.00005 0.00004 0.00008 0.00005 0.00009 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00012 -0.00000 0.00002 -0.00018 -0.00003 -0.00010 -0.00016 0.00001 0.00001 -0.00017 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00003 0.00006 0.00009 0.00015 -0.00000 0.00000 0.00013 -0.00036 0.00003 0.00006 -0.00001 0.00001 -0.00014 -0.00013 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00004 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00007 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0.00013 0.00005 -0.00009 0.00001 -0.00007 0.00011 -0.00011 0.00017 -0.00005 0.00024 0.00003 0.00019 -0.00003 0.00027 0.00006 0.00012 -0.00010 -0.00060 0.00044 -0.00073 0.00032 -0.00067 0.00037 -0.00007 -0.00014 -0.00011 0.00007 -0.00000 0.00003 0.00010 0.00003 0.00006 -0.00022 -0.00010 -0.00020 -0.00008 -0.00013 -0.00001 0.00007 0.00007 0.00010 0.00011 0.00007 0.00008 -0.00013 -0.00023 0.00001 -0.00010 0.00006 0.00002 0.00015 0.00011 -0.00015 0.00002 -0.00007 -0.00019 -0.00002 -0.00012 0.00068 0.00088 -0.00008 0.00012 0.00016 0.00024 0.00013 0.00006 0.00015 0.00003 0.00009 0.00013 0.00019 0.00002 0.00006 0.00013 -0.00041 0.00017 -0.00023 -0.00033 -0.00027 0.00004 -0.00002 -0.00005 -0.00012 -0.00006 -0.00012 -0.00009 -0.00013 -0.00009 -0.00003 0.00002 -0.00016 -0.00000 -0.00020 -0.00005 0.00003 0.00008 -0.00003 -0.00000 0.00011 0.00006 3.50776 3.33195 1.82170 1.87000 1.81712 1.84366 1.86364 1.85069 3.34237 3.21347 3.25468 1.82091 1.89678 3.45979 3.26007 3.35522 3.04526 1.84636 1.85990 2.78879 1.81932 1.81990 1.84736 3.49484 1.91113 1.96166 1.96485 3.01113 2.82436 1.81654 1.84035 3.23737 3.56826 1.84402 3.31156 1.87487 1.82015 3.55924 3.37610 1.83687 1.84222 1.84176 1.85098 3.56959 3.50126 1.85556 1.86549 1.85904 1.82097 1.82007 1.86653 1.69096 1.94869 1.91157 2.12244 1.91111 1.86898 1.88004 1.81064 1.92118 1.92805 2.09099 1.81291 1.86337 2.05938 2.11036 1.86162 1.88837 1.66136 2.21727 1.87806 2.01709 1.86715 2.06856 2.01592 2.25639 2.16115 1.85837 1.85012 1.83839 1.92094 1.89091 2.31238 1.95390 2.62419 1.82494 2.04866 1.74567 1.87476 1.87779 1.93175 2.06171 2.12538 1.56888 2.07993 2.02433 1.86056 1.90676 1.97774 1.84225 2.78815 1.78342 1.99692 1.76868 2.24891 1.75471 1.84260 2.83732 1.45127 1.92613 2.07906 2.07072 2.05503 1.86261 2.13233 1.87975 1.86699 3.15779 2.92616 3.09815 3.06010 2.86562 3.06442 3.18657 2.96570 3.07843 3.08686 2.98827 3.10673 2.85908 3.22089 3.00127 2.84624 3.01004 3.03061 3.04887 3.07434 3.10649 3.22416 3.21609 3.03458 3.02495 3.25159 3.24352 3.01090 2.92257 3.22214 3.24003 2.98173 3.14299 3.27502 3.12737 -1.01827 0.87813 -1.37858 0.75896 2.65537 1.00699 -3.13865 -1.24224 -2.30608 -0.03747 1.74153 -2.27305 -0.33930 1.92931 1.16815 -0.38043 -2.84979 -3.00844 1.72616 -0.74320 -0.78622 -2.33481 1.47902 -0.72402 3.09937 -2.76331 1.06008 1.65336 -0.80643 -0.36750 -2.66444 -2.39198 1.59426 1.62777 -0.66916 1.36715 -1.64676 -2.95709 0.31219 -0.88416 2.38511 -1.54984 0.69709 2.32912 0.68884 2.93577 -1.71539 2.83805 -1.19820 0.43382 0.17559 2.79683 -1.95153 0.66971 2.42764 -1.23431 1.58941 -2.46231 -2.46559 -0.23412 -0.72047 1.51100 -1.58489 0.37836 0.62539 2.58863 1.58517 -0.43024 -0.35759 -2.37299 1.12699 -2.59930 -0.66469 3.11099 -0.61530 1.31931 -1.51744 0.87331 0.98122 -2.91122 -0.33160 -2.14029 1.75802 1.60186 -0.20683 -2.59171 -0.91383 -2.96087 1.12649 0.95729 -1.08975 2.99761 2.70030 0.00783 -1.30309 2.60993 0.51495 -0.13649 2.12951 2.00492 -2.01226 -2.06917 0.19683 -1.30961 2.74651 0.58933 -0.89620 1.23599 -2.75136 -0.51486 1.54326 -2.50343 -0.41070 1.50028 -2.49435 1.35241 -2.63480 -0.57664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000970 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.199787e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 3 4 4 4 4 5 6 6 6 6 8 9 10 12 12 14 14 16 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 26 29 29 32 32 33 34 35 35 38 38 41 41 3 39 43 45 10 12 5 8 13 27 10 7 9 11 45 14 29 11 13 25 15 46 23 38 18 19 25 35 32 21 22 44 35 24 37 27 28 31 36 30 31 33 34 38 41 36 37 39 40 42 44 1.8562 1.7632 0.964 0.9896 0.9616 0.9756 0.9862 0.9793 1.7687 1.7005 1.7224 0.9636 1.0037 1.8309 1.7252 1.7756 1.6116 0.977 0.9842 1.4759 0.9627 0.9631 0.9776 1.8494 1.0113 1.0381 1.0397 1.5934 1.4945 0.9613 0.9739 1.7131 1.8884 0.9758 1.7524 0.9921 0.9632 1.8835 1.7866 0.972 0.9749 0.9746 0.9795 1.8889 1.8528 0.9819 0.9872 0.9838 0.9636 0.9631 0.9877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 39 39 43 5 5 5 8 8 13 7 7 7 9 9 11 2 2 5 3 3 13 8 8 15 18 18 19 21 21 22 20 16 16 24 27 27 27 28 28 31 9 9 30 19 19 33 32 18 18 18 22 22 36 26 16 16 16 33 33 39 34 34 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 22 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 33 35 35 35 35 35 35 36 38 38 38 38 38 38 41 41 41 39 43 45 43 45 45 8 13 27 13 27 27 9 11 45 11 45 45 5 11 11 13 25 25 15 46 46 19 25 25 22 44 44 35 24 37 37 28 31 36 31 36 36 30 31 31 33 34 34 38 22 36 37 36 37 37 35 33 39 40 39 40 40 42 44 44 96.8861 111.6478 109.5245 121.6066 109.4973 107.0883 107.7188 103.7489 110.0773 110.469 119.7968 103.8738 106.763 117.9912 120.913 106.6658 108.1982 95.189 127.0463 107.6064 115.5568 106.9799 118.5139 115.5008 129.2868 123.8254 106.4765 106.0078 105.3351 110.0621 108.3423 132.5053 111.9509 150.3407 104.5624 117.3805 100.0251 107.418 107.5908 110.6761 118.1304 121.7757 89.8876 119.1761 115.9801 106.6023 109.2477 113.3146 105.553 159.7514 102.1862 114.4151 101.3385 128.8437 100.5405 105.5783 162.5655 83.1568 110.3542 119.1168 118.6456 117.7388 106.7263 122.163 107.7059 106.9682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 4 4 6 6 4 23 17 17 12 4 26 32 23 1 20 1 1 4 4 6 6 4 23 17 17 12 4 26 32 23 1 20 3 5 8 9 11 13 16 18 19 25 27 31 34 37 39 44 45 3 5 8 9 11 13 16 18 19 25 27 31 34 37 39 44 12 10 14 29 10 12 38 35 32 17 26 29 41 35 38 41 6 12 10 14 29 10 12 38 35 32 17 26 29 41 35 38 41 2 1 21 3 3 6 2 1 1 16 6 2 6 2 17 2 4 2 1 21 3 3 6 2 1 1 16 6 2 6 2 17 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 -2 180.9253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.6532 177.5126 175.3317 164.1949 175.5752 182.5817 169.9206 176.3832 176.8624 171.217 178.0015 163.8117 184.5415 171.9572 163.0838 172.465 173.6479 174.6894 176.1433 177.9871 184.7232 184.272 173.8592 173.3177 186.3049 185.8353 172.52 167.4525 184.6194 185.6375 170.8512 180.0871 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 3 3 3 39 39 39 43 43 43 39 39 43 43 45 45 3 3 3 43 43 43 45 45 45 8 8 13 13 27 27 5 5 8 8 27 27 5 5 13 13 27 27 5 5 5 8 8 8 13 13 13 7 7 9 9 45 45 7 7 11 11 45 45 3 3 13 13 18 18 25 25 19 19 19 25 25 25 21 21 22 22 16 16 16 24 24 24 24 24 24 37 37 37 21 44 20 20 20 27 27 28 28 36 36 27 28 31 19 34 19 19 33 33 32 32 32 18 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 17 17 17 17 17 17 17 17 17 17 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 20 20 22 22 22 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 33 33 33 35 35 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 38 38 38 38 38 38 38 38 38 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 26 26 26 26 26 26 26 26 26 10 10 10 10 10 10 29 29 29 29 29 29 17 17 17 17 32 32 32 32 35 35 35 35 35 35 41 41 41 41 35 35 35 35 35 35 38 38 38 38 38 38 22 22 35 35 35 29 29 29 29 29 29 36 36 36 33 33 41 41 41 41 38 38 38 36 36 7 9 11 7 9 11 7 9 11 13 25 13 25 13 25 16 33 40 16 33 40 16 33 40 2 11 2 11 2 11 3 25 3 25 3 25 15 46 15 46 15 46 28 31 36 28 31 36 28 31 36 2 5 2 5 2 5 30 31 30 31 30 31 18 19 18 19 33 34 33 34 22 36 37 22 36 37 34 42 34 42 18 22 36 18 22 36 33 39 40 33 39 40 35 35 18 36 37 9 30 9 30 9 30 35 35 35 38 38 42 44 42 44 16 39 40 26 26 179.1808 -58.3468 50.3128 -78.9907 43.4817 152.1413 57.6936 -179.8339 -71.1743 -132.1251 -2.1496 99.787 -130.2376 -19.4365 110.5389 66.9354 -21.7975 -163.2769 -172.3728 98.8943 -42.5851 -45.042 -133.7749 84.7457 -41.4897 177.5871 -158.3361 60.7407 94.7167 -46.2066 -21.0669 -152.6596 -137.0662 91.3411 93.258 -38.3347 78.3665 -94.3776 -169.387 17.8689 -50.6205 136.6354 -88.7955 39.9487 133.4547 39.4634 168.2075 -98.2865 162.6025 -68.6533 24.8527 10.073 160.2521 -111.803 38.3761 139.101 -70.7199 91.0625 -141.084 -141.2739 -13.4204 -41.2841 86.5694 -90.8001 21.6913 35.8318 148.3232 90.8199 -24.6518 -20.4967 -135.9684 64.5803 -148.9301 -38.0796 178.2574 -35.2531 75.5975 -86.9818 49.9867 56.2241 -166.8074 -19.0083 -122.6434 100.72 91.7761 -11.859 -148.4957 -52.3633 -169.6527 64.5321 54.8475 -62.4419 171.7429 154.7394 0.4388 -74.6486 149.5569 29.5198 -7.823 122.0129 114.8766 -115.2875 -118.5515 11.2844 -75.0302 157.3709 33.7709 -51.3468 70.8161 -157.6322 -29.4994 88.4343 -143.433 -23.5333 85.9555 -142.9138 77.4878 -150.9688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0476110557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-2.7787,.7181,1.0985;.3294,2.7516,4.2986;-1.6376,1.7006,-.0342;1.0935,2.6083,1.1297;.6789,2.6996,2.0248;-1.3189,.1322,3.249;-1.7234,-.2816,4.0162;1.5681,3.4446,.935;-.5656,-.4743,2.9561;-.1355,2.6213,3.4703;-.5853,1.758,3.5314;-.9492,2.0904,-.6;-.2153,2.354,-.0009;2.4623,4.8849,.5483;2.4252,5.652,1.1236;-1.1424,-2.2318,-.0632;-.1336,.5679,-2.3858;.6247,.0627,-1.9423;-.8424,-.1481,-2.667;2.247,-2.7792,-3.111;2.5562,-2.4209,-3.9452;2.3132,-2.0638,-2.4583;-.2237,-2.5597,-.0126;-.1814,-3.2685,-.6725;-.5173,1.2318,-1.6726;2.4385,.3525,1.1141;2.0107,1.2505,1.1299;3.3554,.4629,1.3767;.6274,-1.3459,2.4734;.4143,-2.0037,1.7958;1.3535,-.8105,2.108;-1.7533,-1.2516,-2.9262;-2.3378,-1.3577,-2.1576;-1.2721,-2.1033,-3.004;1.5867,-.8696,-1.1419;2.063,-.4147,-.4126;.9577,-1.4834,-.6945;-2.8169,-1.5708,-.3182;-2.926,-.7333,.184;-3.5663,-2.1307,-.1024;-.2576,-3.5551,-2.7296;-.4771,-4.3802,-3.1679;-3.5565,1.2334,1.328;.6783,-3.3443,-2.9706;-2.3022,.5142,1.9419;2.4098,5.2255,-.3475; 0.000000 4.902728 0.000000 1.884284 4.873119 0.000000 4.309094 3.262956 3.104431 0.000000 4.091401 2.301129 3.256315 0.990722 0.000000 2.664484 3.268016 3.652562 4.054932 3.475807 0.000000 3.259789 3.673435 4.510245 4.961731 4.315562 0.960959 0.000000 5.133764 3.650806 3.775895 0.981097 1.591650 4.966017 5.849127 0.000000 3.125789 3.606902 3.849835 3.948528 3.534027 1.010409 1.581603 4.898491 0.000000 4.029232 0.958748 3.922475 2.643727 1.660974 2.764993 3.353559 3.163472 3.167337 0.000000 3.436788 1.553270 3.718051 3.051161 2.180462 1.805869 2.385441 3.771282 2.305283 0.975378 0.000000 2.848654 5.105739 0.972518 2.726318 3.148243 4.334261 5.247331 3.244575 4.401154 4.184662 4.160619 0.000000 3.233531 4.352078 1.565515 1.748096 2.241070 4.088506 5.035603 2.290413 4.106733 3.482379 3.601196 0.983398 0.000000 6.718106 4.813002 5.223774 2.719239 3.183720 6.646730 7.499248 1.738801 6.609543 4.517764 5.288062 4.557017 3.725137 0.000000 7.171127 4.783896 5.784497 3.322306 3.546658 7.000297 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0.3449446 0.1999870 0.1742461 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. 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= 1.71D-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= 524 522 523 524 524 MxSgAt= 46 MxSgA2= 46. 1 -1.48642603e+00 -4.76256219e-01 4.02348584e-02 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 0.001821628 0.000486478 -0.003250339 0.001114270 0.001087634 0.003597731 -0.002018521 -0.000861169 0.001938934 -0.000729565 0.000019275 -0.001329094 0.000178946 0.000889577 0.000085715 0.000106195 0.002050428 -0.000881295 -0.001287970 -0.001215990 0.002513094 0.000467739 0.000666548 0.000336460 -0.000366928 -0.000447850 0.001090046 -0.000199463 0.001390335 -0.002417204 -0.001746442 -0.002736236 0.001005126 -0.000669432 0.001040199 -0.000535198 0.000852377 0.000752416 0.001383605 -0.000539819 -0.003458896 0.000570199 0.000548663 0.003349252 0.002559008 -0.002454596 0.000126917 -0.000247893 0.000514245 0.001313056 -0.001999835 -0.001208700 0.000812253 -0.000505136 0.001351521 0.001369173 0.000508811 -0.001597571 -0.001807562 0.000927215 0.002317891 0.000707662 -0.003205741 0.000775058 0.003401760 0.002317220 0.002505772 0.001425476 0.002200300 -0.000507838 -0.002236116 -0.002477285 0.000867591 -0.001654075 -0.001856899 -0.001554332 -0.003043431 -0.000315284 0.000550071 0.001425136 0.000242892 0.003127144 0.000469259 0.001125903 -0.000034508 0.000146105 0.001047016 -0.000467820 -0.002716231 -0.003090289 0.002606261 0.001076233 -0.001244657 -0.000677298 0.000103304 -0.001754179 -0.001596893 -0.000764787 0.002173646 0.000107720 -0.001556042 -0.000171606 0.001789313 -0.001968421 -0.001258270 0.000550039 0.000150091 0.000606091 -0.000547986 -0.000561433 0.001459846 0.003368396 -0.000229115 -0.003201286 -0.001133063 0.001338512 0.001465198 -0.002877098 -0.001840619 0.000831792 -0.001613385 0.002212527 0.003114364 -0.000855825 -0.003144301 -0.001373828 -0.002718587 0.001742166 0.000880548 0.001423284 -0.000975428 -0.000928181 -0.000018374 0.000041045 0.001889129 0.000477889 0.001624887 -0.003826390 0.003826390 0.001675648 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.55669813754 -1147.55669839347 -0.000000255933 -1147.55669838965 0.000000003821 -1147.55669839899 -0.000000009345 -1147.55669839911 -0.000000000121 -1147.55669839912 -0.000000000004 -1147.55669840 6 1.143862519347e+03 -5.576707559915e+03 1.845307132985e+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) PT37660.500S Tue Nov 5 11:42:01 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 -0.747700 0.293155 0.364250 -0.929570 0.452645 -0.782190 0.311932 0.511179 0.450026 -0.658488 0.381193 -0.670149 0.379743 -0.595513 0.295689 0.363722 -0.675809 0.438635 0.475693 -0.612920 0.286137 0.346584 -0.649282 0.326369 0.499473 -0.754061 0.414099 0.323441 -0.650392 0.354920 0.363775 -0.599256 0.320682 0.365626 -0.768431 0.424760 0.341794 -0.721941 0.392606 0.315862 -0.756308 0.321009 0.315545 0.420221 0.425344 0.295899 1.00000 -19.27963 -19.26389 -19.26010 -19.25552 -19.25243 -19.25119 -19.24563 -19.24279 -19.24057 -19.23652 -19.23596 -19.23593 -19.23455 -19.23308 -19.22818 -1.18821 -1.15872 -1.14808 -1.14760 -1.14499 -1.13934 -1.13786 -1.13362 -1.12949 -1.12630 -1.12385 -1.11958 -1.11523 -1.11219 -1.11119 -0.68792 -0.68175 -0.68057 -0.67282 -0.66977 -0.66677 -0.66528 -0.66333 -0.65846 -0.65635 -0.65356 -0.65087 -0.64932 -0.64836 -0.64403 -0.63714 -0.57240 -0.56474 -0.55924 -0.55486 -0.53569 -0.53531 -0.52439 -0.51652 -0.51376 -0.51035 -0.50564 -0.49975 -0.49165 -0.48443 -0.47626 -0.46093 -0.45611 -0.45200 -0.45086 -0.44726 -0.44659 -0.44433 -0.44139 -0.44054 -0.43472 -0.43227 -0.42976 -0.42748 -0.42645 -0.12029 -0.09620 -0.09090 -0.08062 -0.06844 -0.06147 -0.05315 -0.04628 -0.03985 -0.03125 -0.01539 -0.01321 -0.00523 0.00244 0.00267 0.00575 0.00766 0.01062 0.01707 0.02075 0.02607 0.03288 0.03908 0.04053 0.04603 0.04826 0.05014 0.06040 0.06519 0.06994 0.07227 0.07447 0.07753 0.08159 0.08416 0.08984 0.09533 0.09703 0.09987 0.10465 0.10811 0.11251 0.11583 0.12019 0.12309 0.12439 0.13198 0.13629 0.13966 0.14416 0.14480 0.14861 0.15013 0.15267 0.15480 0.15684 0.16163 0.16477 0.17161 0.17372 0.17591 0.17754 0.18065 0.18196 0.18677 0.18824 0.19278 0.19674 0.20508 0.20962 0.21286 0.22028 0.22637 0.23132 0.24125 0.25365 0.26301 0.26704 0.27705 0.28150 0.30368 0.32144 0.33417 0.33581 0.33920 0.34978 0.35431 0.36813 0.37655 0.39467 0.39748 0.40230 0.41052 0.41349 0.41969 0.42558 0.43690 0.44179 0.45035 0.45180 0.45575 0.46304 0.46789 0.47640 0.48327 0.48736 0.49417 0.49649 0.50448 0.51092 0.51363 0.52551 0.52656 0.54017 0.55116 0.55700 0.56320 0.57114 0.57702 0.59329 0.60152 0.60804 0.81351 0.81637 0.82812 0.83822 0.84445 0.85432 0.86285 0.87043 0.87236 0.87808 0.88470 0.88853 0.89307 0.89690 0.90641 0.91019 0.91557 0.91974 0.92624 0.93229 0.93759 0.93970 0.94597 0.95314 0.95550 0.95693 0.96553 0.96607 0.97917 0.97937 0.98217 0.98751 0.99228 0.99513 1.00015 1.00802 1.01704 1.02411 1.02890 1.03385 1.03733 1.04630 1.05658 1.07368 1.08699 1.11954 1.12705 1.13659 1.13717 1.14233 1.16176 1.16536 1.17745 1.18046 1.18285 1.18889 1.19863 1.20273 1.20884 1.22180 1.22247 1.22808 1.24432 1.24929 1.25338 1.25884 1.27241 1.28581 1.29038 1.30825 1.31082 1.31320 1.31528 1.32558 1.33613 1.35322 1.35899 1.36299 1.36961 1.37623 1.38090 1.39359 1.40394 1.40773 1.41778 1.42607 1.42707 1.43751 1.45799 1.46576 1.47605 1.47776 1.49174 1.49956 1.50125 1.51037 1.51923 1.52500 1.53439 1.54812 1.56414 1.57242 1.57305 1.59274 1.59761 1.60444 1.62298 1.63178 1.63771 1.64720 1.66282 1.66732 1.67297 1.67629 1.70404 1.70840 1.73779 1.75173 1.75577 1.78369 1.79826 1.86116 1.90479 1.91015 1.91479 1.91976 1.92949 1.93642 1.93726 1.96834 2.05055 2.06058 2.08230 2.11898 2.13964 2.14999 2.15718 2.16181 2.16453 2.18312 2.18949 2.19173 2.20637 2.21385 2.23274 2.23594 2.24135 2.24882 2.25882 2.27612 2.29062 2.29563 2.30909 2.35906 2.36104 2.36313 2.39522 2.42658 2.44365 2.44582 2.44801 2.46787 2.49175 2.50933 2.52116 2.54113 2.55164 2.57156 2.58421 2.59823 2.59986 2.62732 2.64694 2.66644 2.67375 2.68181 2.69650 2.70560 2.71361 2.73553 2.74242 2.77484 2.78512 2.82508 2.95331 2.96146 2.96653 2.97108 2.97400 2.98201 2.99111 2.99434 2.99584 3.00569 3.00722 3.01613 3.01686 3.02331 3.03060 3.03591 3.04018 3.04536 3.05178 3.05294 3.05618 3.05979 3.06701 3.07949 3.09442 3.09514 3.11785 3.13075 3.17072 3.17750 3.18311 3.18375 3.19698 3.19776 3.20068 3.20218 3.20658 3.21679 3.22139 3.22388 3.23060 3.23170 3.24670 3.26525 3.46721 3.57545 3.58245 3.59192 3.59662 3.60134 3.60994 3.61263 3.62341 3.62641 3.62711 3.63309 3.63656 3.65722 3.66771 3.74521 3.75942 3.77716 3.78337 3.78458 3.79075 3.79788 3.80108 3.80817 3.81262 3.81533 3.82440 3.83688 3.85212 3.86476 3.88473 4.81544 4.85469 4.85939 4.86229 4.88649 4.89399 4.90259 4.91157 4.92354 4.92873 4.94099 4.95615 4.97739 4.99625 5.06678 5.23577 5.25058 5.26230 5.26796 5.29523 5.30074 5.32496 5.33535 5.35080 5.35521 5.38076 5.39721 5.40137 5.45356 5.50255 5.52850 5.53492 5.54166 5.54596 5.54804 5.55377 5.56849 5.57247 5.58738 5.61107 5.61711 5.62024 5.65890 5.67625 5.70644 49.74421 49.75785 49.76709 49.77644 49.78453 49.79294 49.80289 49.80841 49.81185 49.81981 49.82983 49.83151 49.84154 49.85245 49.86115 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 -0.733891 0.312044 0.384933 -0.888026 0.431317 -0.755016 0.311926 0.512975 0.435802 -0.679956 0.373346 -0.696581 0.374148 -0.625045 0.307884 0.352488 -0.637528 0.426099 0.479621 -0.658622 0.312020 0.356815 -0.664586 0.351551 0.490670 -0.741252 0.402355 0.324318 -0.677172 0.363091 0.369505 -0.609663 0.329577 0.357216 -0.732450 0.415079 0.319841 -0.718319 0.389842 0.312811 -0.738136 0.325084 0.312208 0.407931 0.413459 0.300285 1.00000 -1.48313412e+00 -2.51570472e-01 2.36189742e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7698 -0.6394 0.6003 3.8704 -19.3012 -39.4920 -92.9853 -10.5813 2.7334 5.2680 31.2916 11.1009 -42.3925 -10.5813 2.7334 5.2680 -61.0873 -10.9702 2.0923 -76.6684 93.1984 8.8332 -61.3969 6.5147 -13.9478 43.0546 -2163.3064 -1228.4685 -1307.2712 -389.2633 137.4090 -131.7139 17.9506 59.7299 54.5915 -252.9817 -864.8519 -384.9622 -168.8376 73.0337 -81.0862 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.5566984 2.74E-9 6.424E-6 -0.9845785,9.4687859,-8.4842073,17.535445,-9.7075697,19.9921899 C01 [X(H31O15)] 0.0938389 0.9420646 1.1926729 0.000004506 0.000000375 0.000005325 -0.000001168 -0.000003784 0.000002597 0.000004713 0.000006055 -0.000001866 0.000005674 0.000006538 0.000004744 0.000000611 0.000000330 0.000002339 -0.000004003 0.000001633 0.000011046 0.000002067 -0.000000354 -0.000004272 -0.000000090 -0.000003543 -0.000002757 0.000001203 -0.000002953 -0.000005242 0.000004860 0.000001721 -0.000018396 -0.000005010 -0.000003196 0.000008641 -0.000002155 -0.000008645 -0.000002303 -0.000004989 -0.000002105 -0.000007138 -0.000005158 -0.000013978 -0.000001589 -0.000003085 0.000005876 -0.000003766 0.000004192 -0.000001354 -0.000005134 -0.000001070 -0.000013791 0.000000649 -0.000004132 0.000002890 -0.000005249 0.000008618 0.000006485 0.000002183 0.000011387 -0.000011237 0.000005306 -0.000002594 0.000006987 -0.000003183 -0.000015873 0.000003328 0.000005881 -0.000012352 -0.000003110 0.000005137 0.000007468 0.000005399 0.000001242 0.000000025 0.000012384 0.000008402 -0.000011774 0.000002495 -0.000007023 0.000003872 0.000000152 0.000006545 -0.000001126 -0.000004067 -0.000001689 0.000003017 0.000003646 0.000000328 -0.000003482 0.000005235 0.000003505 0.000001553 -0.000001382 -0.000002758 -0.000003057 -0.000019433 0.000006211 -0.000001352 0.000004946 -0.000002926 0.000002687 0.000014776 -0.000003856 0.000014234 -0.000001807 0.000006918 0.000002986 0.000006266 0.000001205 0.000003462 -0.000003241 -0.000009483 0.000014689 0.000002001 -0.000002605 -0.000015121 -0.000004274 0.000002880 -0.000004036 0.000004551 0.000005323 0.000006735 -0.000015690 -0.000007747 -0.000000046 0.000004462 0.000004210 -0.000000312 -0.000002725 -0.000001021 -0.000013185 0.000003615 0.000002170 -0.000000446 0.000001295 -0.000005696 0.000007057 0.000007226 0.000002913 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:-2.7908,.7563,1.186;-.0658,2.9757,4.345;-1.5649,1.618,.0906;1.1944,2.656,1.1952;.7536,2.747,2.0728;-1.3442,.0445,3.3566;-1.7072,-.4171,4.1207;1.5933,3.5218,.9709;-.6083,-.5328,2.9924;-.2276,2.5892,3.4795;-.6257,1.708,3.619;-.8686,1.9774,-.4907;-.1375,2.2843,.0924;2.2577,5.0832,.448;3.0644,5.5273,.7288;-1.1725,-2.2055,-.1332;-.0799,.5809,-2.4235;.6856,.0705,-2.0038;-.7859,-.1314,-2.6918;2.1959,-2.79,-3.1121;2.8058,-2.6853,-3.8478;2.3196,-2.0406,-2.5026;-.2556,-2.5444,-.1297;-.2433,-3.226,-.828;-.4546,1.1867,-1.6661;2.5388,.3388,1.1169;2.1522,1.2513,1.1658;3.4452,.3921,1.4382;.5953,-1.3587,2.3095;.3921,-1.9971,1.6052;1.3521,-.83,1.9963;-1.7501,-1.2499,-2.9216;-2.3338,-1.3353,-2.1458;-1.3156,-2.1221,-3.0206;1.6515,-.8828,-1.1687;2.1375,-.4334,-.4434;1.0006,-1.4767,-.7235;-2.8721,-1.507,-.3433;-2.9763,-.6919,.1975;-3.6348,-2.0647,-.1542;-.3059,-3.6456,-2.7167;-.5428,-4.5008,-3.0911;-3.5409,1.3242,1.3959;.6205,-3.4535,-3;-2.3578,.5177,2.0433;1.7845,5.706,-.1139; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2OH3O CONF80 gas 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:-2.7908,.7563,1.186;-.0658,2.9757,4.345;-1.5649,1.618,.0906;1.1944,2.656,1.1952;.7536,2.747,2.0728;-1.3442,.0445,3.3566;-1.7072,-.4171,4.1207;1.5933,3.5218,.9709;-.6083,-.5328,2.9924;-.2276,2.5892,3.4795;-.6257,1.708,3.619;-.8686,1.9774,-.4907;-.1375,2.2843,.0924;2.2577,5.0832,.448;3.0644,5.5273,.7288;-1.1725,-2.2055,-.1332;-.0799,.5809,-2.4235;.6856,.0705,-2.0038;-.7859,-.1314,-2.6918;2.1959,-2.79,-3.1121;2.8058,-2.6853,-3.8478;2.3196,-2.0406,-2.5026;-.2556,-2.5444,-.1297;-.2433,-3.226,-.828;-.4546,1.1867,-1.6661;2.5388,.3388,1.1169;2.1522,1.2513,1.1658;3.4452,.3921,1.4382;.5953,-1.3587,2.3095;.3921,-1.9971,1.6052;1.3521,-.83,1.9963;-1.7501,-1.2499,-2.9216;-2.3338,-1.3353,-2.1458;-1.3156,-2.1221,-3.0206;1.6515,-.8828,-1.1687;2.1375,-.4334,-.4434;1.0006,-1.4767,-.7235;-2.8721,-1.507,-.3433;-2.9763,-.6919,.1975;-3.6348,-2.0647,-.1542;-.3059,-3.6456,-2.7167;-.5428,-4.5008,-3.0911;-3.5409,1.3242,1.3959;.6206,-3.4535,-3;-2.3578,.5177,2.0433;1.7845,5.706,-.1139; Optimization 14H2OH3O CONF80 gas 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/gas/CONF80/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 3 4 4 4 4 5 6 6 6 6 8 9 10 12 12 14 14 16 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 26 29 29 32 32 33 34 35 35 38 38 41 41 3 39 43 45 10 12 5 8 13 27 10 7 9 11 45 14 29 11 13 25 15 46 23 38 18 19 25 35 32 21 22 44 35 24 37 27 28 31 36 30 31 33 34 38 41 36 37 39 40 42 44 1.8562 1.7632 0.964 0.9896 0.9616 0.9756 0.9862 0.9793 1.7687 1.7005 1.7224 0.9636 1.0037 1.8309 1.7252 1.7756 1.6116 0.977 0.9842 1.4759 0.9627 0.9631 0.9776 1.8494 1.0113 1.0381 1.0397 1.5934 1.4945 0.9613 0.9739 1.7131 1.8884 0.9758 1.7524 0.9921 0.9632 1.8835 1.7866 0.972 0.9749 0.9746 0.9795 1.8889 1.8528 0.9819 0.9872 0.9838 0.9636 0.9631 0.9877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 39 39 43 5 5 5 8 8 13 7 7 7 9 9 11 2 2 5 3 3 13 8 8 15 18 18 19 21 21 22 20 16 16 24 27 27 27 28 28 31 9 9 30 19 19 33 32 18 18 18 22 22 36 26 16 16 16 33 33 39 34 34 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 22 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 33 35 35 35 35 35 35 36 38 38 38 38 38 38 41 41 41 39 43 45 43 45 45 8 13 27 13 27 27 9 11 45 11 45 45 5 11 11 13 25 25 15 46 46 19 25 25 22 44 44 35 24 37 37 28 31 36 31 36 36 30 31 31 33 34 34 38 22 36 37 36 37 37 35 33 39 40 39 40 40 42 44 44 96.8861 111.6478 109.5245 121.6066 109.4973 107.0883 107.7188 103.7489 110.0773 110.469 119.7968 103.8738 106.763 117.9912 120.913 106.6658 108.1982 95.189 127.0463 107.6064 115.5568 106.9799 118.5139 115.5008 129.2868 123.8254 106.4765 106.0078 105.3351 110.0621 108.3423 132.5053 111.9509 150.3407 104.5624 117.3805 100.0251 107.418 107.5908 110.6761 118.1304 121.7757 89.8876 119.1761 115.9801 106.6023 109.2477 113.3146 105.553 159.7514 102.1862 114.4151 101.3385 128.8437 100.5405 105.5783 162.5655 83.1568 110.3542 119.1168 118.6456 117.7388 106.7263 122.163 107.7059 106.9682 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 1 4 4 6 6 4 23 17 17 12 4 26 32 23 1 20 1 1 4 4 6 6 4 23 17 17 12 4 26 32 23 1 20 1 3 5 8 9 11 13 16 18 19 25 27 31 34 37 39 44 45 3 5 8 9 11 13 16 18 19 25 27 31 34 37 39 44 45 12 10 14 29 10 12 38 35 32 17 26 29 41 35 38 41 6 12 10 14 29 10 12 38 35 32 17 26 29 41 35 38 41 6 2 1 21 3 3 6 2 1 1 16 6 2 6 2 17 2 4 2 1 21 3 3 6 2 1 1 16 6 2 6 2 17 2 4 -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 -2 180.9253 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.6532 177.5126 175.3317 164.1949 175.5752 182.5817 169.9206 176.3832 176.8624 171.217 178.0015 163.8117 184.5415 171.9572 163.0838 172.465 173.6479 174.6894 176.1433 177.9871 184.7232 184.272 173.8592 173.3177 186.3049 185.8353 172.52 167.4525 184.6194 185.6375 170.8512 180.0871 187.6487 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 3 3 3 39 39 39 43 43 43 39 39 43 43 45 45 3 3 3 43 43 43 45 45 45 8 8 13 13 27 27 5 5 8 8 27 27 5 5 13 13 27 27 5 5 5 8 8 8 13 13 13 7 7 9 9 45 45 7 7 11 11 45 45 3 3 13 13 18 18 25 25 19 19 19 25 25 25 21 21 22 22 16 16 16 24 24 24 24 24 24 37 37 37 21 44 20 20 20 27 27 28 28 36 36 27 28 31 19 34 19 19 33 33 32 32 32 18 22 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 17 17 17 17 17 17 17 17 17 17 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 20 20 22 22 22 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 33 33 33 35 35 35 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 38 38 38 38 38 38 38 38 38 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 26 26 26 26 26 26 26 26 26 10 10 10 10 10 10 29 29 29 29 29 29 17 17 17 17 32 32 32 32 35 35 35 35 35 35 41 41 41 41 35 35 35 35 35 35 38 38 38 38 38 38 22 22 35 35 35 29 29 29 29 29 29 36 36 36 33 33 41 41 41 41 38 38 38 36 36 36 7 9 11 7 9 11 7 9 11 13 25 13 25 13 25 16 33 40 16 33 40 16 33 40 2 11 2 11 2 11 3 25 3 25 3 25 15 46 15 46 15 46 28 31 36 28 31 36 28 31 36 2 5 2 5 2 5 30 31 30 31 30 31 18 19 18 19 33 34 33 34 22 36 37 22 36 37 34 42 34 42 18 22 36 18 22 36 33 39 40 33 39 40 35 35 18 36 37 9 30 9 30 9 30 35 35 35 38 38 42 44 42 44 16 39 40 26 26 26 179.1808 -58.3468 50.3128 -78.9907 43.4817 152.1413 57.6936 -179.8339 -71.1743 -132.1251 -2.1496 99.787 -130.2376 -19.4365 110.5389 66.9354 -21.7975 -163.2769 -172.3728 98.8943 -42.5851 -45.042 -133.7749 84.7457 -41.4897 177.5871 -158.3361 60.7407 94.7167 -46.2066 -21.0669 -152.6596 -137.0662 91.3411 93.258 -38.3347 78.3665 -94.3776 -169.387 17.8689 -50.6205 136.6354 -88.7955 39.9487 133.4547 39.4634 168.2075 -98.2865 162.6025 -68.6533 24.8527 10.073 160.2521 -111.803 38.3761 139.101 -70.7199 91.0625 -141.084 -141.2739 -13.4204 -41.2841 86.5694 -90.8001 21.6913 35.8318 148.3232 90.8199 -24.6518 -20.4967 -135.9684 64.5803 -148.9301 -38.0796 178.2574 -35.2531 75.5975 -86.9818 49.9867 56.2241 -166.8074 -19.0083 -122.6434 100.72 91.7761 -11.859 -148.4957 -52.3633 -169.6527 64.5321 54.8475 -62.4419 171.7429 154.7394 0.4388 -74.6486 149.5569 29.5198 -7.823 122.0129 114.8766 -115.2875 -118.5515 11.2844 -75.0302 157.3709 33.7709 -51.3468 70.8161 -157.6322 -29.4994 88.4343 -143.433 -23.5333 85.9555 -142.9138 77.4878 -150.9688 -33.0425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00015 0.00045 0.00047 0.00048 0.00062 0.00070 0.00072 0.00114 0.00148 0.00164 0.00185 0.00210 0.00236 0.00257 0.00280 0.00312 0.00332 0.00357 0.00407 0.00414 0.00428 0.00469 0.00478 0.00509 0.00529 0.00547 0.00584 0.00635 0.00688 0.00727 0.00797 0.00812 0.00823 0.00869 0.00920 0.00944 0.00967 0.01001 0.01016 0.01046 0.01068 0.01124 0.01151 0.01169 0.01204 0.01258 0.01293 0.01330 0.01344 0.01357 0.01434 0.01470 0.01510 0.01567 0.01583 0.01606 0.01618 0.01645 0.01666 0.01698 0.01729 0.01779 0.01785 0.01811 0.01853 0.01923 0.01960 0.02052 0.02073 0.02132 0.02241 0.02320 0.02407 0.02516 0.02539 0.02668 0.02777 0.02922 0.03053 0.03274 0.03695 0.03898 0.03988 0.04240 0.04266 0.04522 0.04644 0.04818 0.05372 0.05585 0.05613 0.05934 0.06294 0.06661 0.07041 0.07183 0.07880 0.07998 0.08774 0.10333 0.14108 0.28242 0.30250 0.32889 0.36341 0.39696 0.40862 0.41720 0.42027 0.43775 0.44017 0.44836 0.45935 0.46453 0.46464 0.46772 0.47278 0.47508 0.47973 0.48126 0.48717 0.49080 0.49422 0.53329 0.53461 0.53484 0.53541 0.53627 0.53684 0.54103 0.54193 0.54343 Angle between quadratic step and forces= 73.28 degrees. 1 2 3 0.00071782 0.00000241 0.00000000 0.00000305 0.00000137 0.00000137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 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 3.50767 3.33192 1.82169 1.87000 1.81712 1.84366 1.86363 1.85069 3.34239 3.21346 3.25480 1.82091 1.89676 3.45996 3.26009 3.35532 3.04542 1.84635 1.85989 2.78896 1.81932 1.81991 1.84736 3.49486 1.91113 1.96169 1.96479 3.01104 2.82421 1.81655 1.84035 3.23724 3.56862 1.84399 3.31150 1.87487 1.82014 3.55938 3.37622 1.83686 1.84221 1.84176 1.85098 3.56957 3.50122 1.85556 1.86549 1.85904 1.82096 1.82007 1.86654 1.69098 1.94862 1.91156 2.12244 1.91109 1.86904 1.88005 1.81076 1.92121 1.92805 2.09085 1.81294 1.86337 2.05934 2.11033 1.86167 1.88842 1.66136 2.21738 1.87809 2.01685 1.86715 2.06846 2.01587 2.25648 2.16116 1.85837 1.85019 1.83844 1.92095 1.89093 2.31265 1.95391 2.62394 1.82496 2.04868 1.74577 1.87480 1.87781 1.93166 2.06176 2.12539 1.56883 2.08002 2.02423 1.86056 1.90673 1.97771 1.84225 2.78819 1.78349 1.99692 1.76869 2.24875 1.75476 1.84269 2.83730 1.45136 1.92604 2.07898 2.07076 2.05493 1.86272 2.13215 1.87982 1.86695 3.15774 2.92610 3.09818 3.06012 2.86574 3.06437 3.18665 2.96567 3.07847 3.08683 2.98830 3.10671 2.85905 3.22086 3.00122 2.84635 3.01008 3.03073 3.04891 3.07428 3.10646 3.22403 3.21615 3.03441 3.02497 3.25163 3.24344 3.01104 2.92260 3.22222 3.23999 2.98192 3.14311 3.27509 3.12729 -1.01834 0.87812 -1.37865 0.75890 2.65537 1.00694 -3.13869 -1.24223 -2.30602 -0.03752 1.74161 -2.27307 -0.33923 1.92927 1.16824 -0.38044 -2.84972 -3.00847 1.72603 -0.74325 -0.78613 -2.33481 1.47909 -0.72413 3.09948 -2.76349 1.06013 1.65312 -0.80646 -0.36769 -2.66441 -2.39226 1.59420 1.62766 -0.66907 1.36775 -1.64720 -2.95636 0.31187 -0.88349 2.38474 -1.54977 0.69724 2.32922 0.68877 2.93578 -1.71542 2.83795 -1.19823 0.43376 0.17581 2.79693 -1.95133 0.66979 2.42777 -1.23430 1.58934 -2.46238 -2.46569 -0.23423 -0.72054 1.51092 -1.58476 0.37858 0.62538 2.58873 1.58511 -0.43025 -0.35774 -2.37310 1.12714 -2.59932 -0.66461 3.11118 -0.61528 1.31942 -1.51812 0.87243 0.98130 -2.91134 -0.33176 -2.14053 1.75790 1.60179 -0.20698 -2.59174 -0.91391 -2.96100 1.12630 0.95727 -1.08982 2.99748 2.70071 0.00766 -1.30286 2.61026 0.51522 -0.13654 2.12953 2.00497 -2.01215 -2.06911 0.19695 -1.30952 2.74664 0.58941 -0.89617 1.23597 -2.75120 -0.51486 1.54347 -2.50338 -0.41073 1.50021 -2.49432 1.35242 -2.63490 -0.57670 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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4.923113 4.574445 3.210528 3.717385 5.600945 3.820638 4.113338 3.686191 3.335739 3.768853 6.975107 7.857517 4.517305 5.207558 5.567167 5.139896 8.376197 9.157150 7.801640 5.299728 6.043499 4.349716 6.165329 5.698241 7.048161 5.014023 5.152000 5.379885 5.336054 4.590608 6.027868 6.197486 6.222260 5.741273 3.389416 2.412395 3.727749 7.216454 7.940562 0.000000 6.847064 9.785410 6.328352 7.433400 8.012257 7.516863 8.083475 8.085148 6.778640 8.900427 8.485619 6.165099 6.562027 9.351105 10.026467 3.604330 4.135107 3.662660 3.620670 1.713073 2.466563 2.265020 3.135696 2.348583 4.946331 5.916942 6.467995 6.516507 5.707864 4.835453 5.690468 3.237577 3.734219 2.349784 3.320394 4.237691 3.038854 4.800533 5.548643 5.304322 0.987728 1.567966 7.711565 0.000000 0.989559 4.073416 2.377474 4.231998 3.827745 1.725168 2.369114 5.078027 2.250607 3.300241 2.626761 3.281688 3.443390 6.685160 7.498239 3.682141 5.014488 5.083467 5.031285 7.632611 8.463326 7.006324 4.303303 5.170193 4.222468 4.986687 4.652810 5.835881 3.508944 3.752109 3.947490 5.305066 4.580689 5.805064 5.324764 5.224606 4.786672 3.171757 2.291874 3.623335 6.648388 7.405556 1.571350 7.076485 0.000000 6.864592 5.546156 5.288812 3.371098 3.820992 7.340726 8.222833 2.446187 7.368638 5.164789 5.977311 4.591656 3.929909 0.963052 1.542814 8.446024 5.922564 6.044639 6.879451 9.018878 9.241160 8.124139 8.498909 9.187030 5.277004 5.557880 4.649459 5.779628 7.562812 8.014431 6.881816 8.292155 8.406456 8.907197 6.673964 6.158348 7.250953 8.588577 7.980860 9.473843 9.929558 10.883829 7.059713 9.673665 6.980716 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:-1.0287,-2.5987,-1.3842;-4.9988,-1.38,.8705;-1.1412,-.7859,-1.7669;-2.919,1.1593,-.0446;-3.4906,.3811,.1558;-1.9781,-2.7965,1.1397;-2.0586,-3.6258,1.6236;-3.4919,1.8628,-.4134;-1.3796,-2.2013,1.6828;-4.1433,-1.1795,.4799;-3.5057,-1.8432,.8081;-1.1296,.182,-1.8889;-1.8063,.5565,-1.2803;-4.4455,3.1492,-1.1806;-5.0481,3.7835,-.7789;1.9228,-1.5475,.4366;1.0758,1.3789,-1.7819;1.1311,1.6113,-.7992;1.8682,.7348,-1.9688;3.8838,2.4985,1.0249;4.198,3.3985,.901;2.9103,2.5135,1.0436;2.0888,-.9252,1.1719;3.0509,-.7648,1.1452;.1729,.8759,-1.8951;-1.2121,1.5486,1.9847;-1.9102,1.4996,1.2814;-1.5471,2.1197,2.6842;-.438,-1.1459,2.4552;.5168,-1.1405,2.2726;-.731,-.2163,2.4332;2.9782,-.2614,-2.0641;2.6215,-1.1555,-1.9116;3.6714,-.1356,-1.3837;1.2505,1.6494,.7892;.4001,1.7993,1.2567;1.5009,.7154,.9875;1.6874,-2.5735,-1.0841;.7292,-2.6836,-1.2777;2.0808,-3.4523,-1.1222;4.5593,.0357,.2335;5.4801,-.2245,.3429;-1.5224,-3.1279,-2.021;4.4911,.98,.515;-1.4224,-2.7737,-.4934;-4.5296,3.2583,-2.1337; 0.3449446 0.1999870 0.1742461 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= 1.71D-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= 524 522 523 524 524 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55669839913 -1147.55669840 1 1.143862512096e+03 -5.576707550424e+03 1.845307130744e+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 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. 14122 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287339. 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= 6.32D+01 1.18D+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= 2.21D+00 1.54D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.82D-02 1.08D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 4.45D-05 6.82D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 6.55D-08 3.38D-05. 76 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 5.29D-11 5.05D-07. 5 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 3.65D-14 1.91D-08. 1 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 4.04D-17 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 772 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.600 0.358 130.861 -0.630 2.698 118.676 157.964 -1.132 154.758 -0.425 2.992 144.155 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16924S Tue Nov 5 12:18:56 2024 -19.27963 -19.26389 -19.26010 -19.25552 -19.25243 -19.25119 -19.24563 -19.24279 -19.24057 -19.23652 -19.23596 -19.23593 -19.23455 -19.23308 -19.22818 -1.18821 -1.15872 -1.14808 -1.14760 -1.14499 -1.13934 -1.13786 -1.13362 -1.12949 -1.12630 -1.12385 -1.11958 -1.11523 -1.11219 -1.11119 -0.68792 -0.68175 -0.68057 -0.67282 -0.66977 -0.66677 -0.66528 -0.66333 -0.65846 -0.65635 -0.65356 -0.65087 -0.64932 -0.64836 -0.64403 -0.63714 -0.57240 -0.56474 -0.55924 -0.55486 -0.53569 -0.53531 -0.52439 -0.51652 -0.51376 -0.51035 -0.50564 -0.49975 -0.49165 -0.48443 -0.47626 -0.46093 -0.45611 -0.45200 -0.45086 -0.44726 -0.44659 -0.44433 -0.44139 -0.44054 -0.43472 -0.43227 -0.42976 -0.42748 -0.42645 -0.12029 -0.09620 -0.09090 -0.08062 -0.06844 -0.06147 -0.05315 -0.04628 -0.03985 -0.03125 -0.01539 -0.01321 -0.00523 0.00244 0.00267 0.00575 0.00766 0.01062 0.01707 0.02075 0.02607 0.03288 0.03908 0.04053 0.04603 0.04826 0.05014 0.06040 0.06519 0.06994 0.07227 0.07447 0.07753 0.08159 0.08416 0.08984 0.09533 0.09703 0.09987 0.10465 0.10811 0.11251 0.11583 0.12019 0.12309 0.12439 0.13198 0.13629 0.13966 0.14416 0.14480 0.14861 0.15013 0.15267 0.15480 0.15684 0.16163 0.16477 0.17161 0.17372 0.17591 0.17754 0.18065 0.18196 0.18677 0.18824 0.19278 0.19674 0.20508 0.20962 0.21286 0.22028 0.22637 0.23132 0.24125 0.25365 0.26301 0.26704 0.27705 0.28150 0.30368 0.32144 0.33417 0.33581 0.33920 0.34978 0.35431 0.36813 0.37655 0.39467 0.39748 0.40230 0.41052 0.41349 0.41969 0.42558 0.43690 0.44179 0.45035 0.45180 0.45575 0.46304 0.46789 0.47640 0.48327 0.48736 0.49417 0.49649 0.50448 0.51092 0.51363 0.52551 0.52656 0.54017 0.55116 0.55700 0.56320 0.57114 0.57702 0.59329 0.60152 0.60804 0.81351 0.81637 0.82812 0.83822 0.84445 0.85432 0.86285 0.87043 0.87236 0.87808 0.88470 0.88853 0.89307 0.89690 0.90641 0.91019 0.91557 0.91974 0.92624 0.93229 0.93759 0.93970 0.94597 0.95314 0.95550 0.95693 0.96553 0.96607 0.97917 0.97937 0.98217 0.98751 0.99228 0.99513 1.00015 1.00802 1.01704 1.02411 1.02890 1.03385 1.03733 1.04630 1.05658 1.07368 1.08699 1.11954 1.12705 1.13659 1.13717 1.14233 1.16176 1.16536 1.17745 1.18046 1.18285 1.18889 1.19863 1.20273 1.20884 1.22180 1.22247 1.22808 1.24432 1.24929 1.25338 1.25884 1.27241 1.28581 1.29038 1.30825 1.31082 1.31320 1.31528 1.32558 1.33613 1.35322 1.35899 1.36299 1.36961 1.37623 1.38090 1.39359 1.40394 1.40773 1.41778 1.42607 1.42707 1.43751 1.45799 1.46576 1.47605 1.47776 1.49174 1.49956 1.50125 1.51037 1.51923 1.52500 1.53439 1.54812 1.56414 1.57242 1.57305 1.59274 1.59761 1.60444 1.62298 1.63178 1.63771 1.64720 1.66282 1.66732 1.67297 1.67629 1.70404 1.70840 1.73779 1.75173 1.75577 1.78369 1.79826 1.86116 1.90479 1.91015 1.91479 1.91976 1.92949 1.93642 1.93726 1.96834 2.05055 2.06058 2.08230 2.11898 2.13964 2.14999 2.15718 2.16181 2.16453 2.18312 2.18949 2.19173 2.20637 2.21385 2.23274 2.23594 2.24135 2.24882 2.25882 2.27612 2.29062 2.29563 2.30909 2.35906 2.36104 2.36313 2.39522 2.42658 2.44365 2.44582 2.44801 2.46787 2.49175 2.50933 2.52116 2.54113 2.55164 2.57156 2.58421 2.59823 2.59986 2.62732 2.64694 2.66644 2.67375 2.68181 2.69650 2.70560 2.71361 2.73553 2.74242 2.77484 2.78512 2.82508 2.95331 2.96146 2.96653 2.97108 2.97400 2.98201 2.99111 2.99434 2.99584 3.00569 3.00722 3.01613 3.01686 3.02331 3.03060 3.03591 3.04018 3.04536 3.05178 3.05294 3.05618 3.05979 3.06701 3.07949 3.09442 3.09514 3.11785 3.13075 3.17072 3.17750 3.18311 3.18375 3.19698 3.19776 3.20068 3.20218 3.20658 3.21679 3.22139 3.22388 3.23060 3.23170 3.24670 3.26525 3.46721 3.57545 3.58245 3.59192 3.59662 3.60134 3.60994 3.61263 3.62341 3.62641 3.62711 3.63309 3.63656 3.65722 3.66771 3.74521 3.75942 3.77716 3.78337 3.78458 3.79075 3.79788 3.80108 3.80817 3.81262 3.81533 3.82440 3.83688 3.85212 3.86476 3.88473 4.81544 4.85469 4.85939 4.86229 4.88649 4.89399 4.90259 4.91157 4.92354 4.92874 4.94099 4.95615 4.97739 4.99625 5.06678 5.23577 5.25058 5.26230 5.26796 5.29523 5.30074 5.32496 5.33535 5.35080 5.35521 5.38076 5.39721 5.40137 5.45356 5.50255 5.52850 5.53492 5.54166 5.54596 5.54804 5.55377 5.56849 5.57247 5.58738 5.61107 5.61711 5.62024 5.65890 5.67625 5.70644 49.74421 49.75785 49.76709 49.77644 49.78453 49.79294 49.80289 49.80841 49.81185 49.81981 49.82983 49.83151 49.84154 49.85245 49.86115 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 -0.733891 0.312044 0.384933 -0.888026 0.431317 -0.755016 0.311926 0.512975 0.435802 -0.679956 0.373346 -0.696581 0.374148 -0.625045 0.307884 0.352488 -0.637528 0.426099 0.479621 -0.658621 0.312020 0.356815 -0.664586 0.351551 0.490670 -0.741252 0.402355 0.324318 -0.677172 0.363091 0.369505 -0.609663 0.329577 0.357215 -0.732450 0.415079 0.319841 -0.718319 0.389842 0.312812 -0.738135 0.325084 0.312208 0.407931 0.413459 0.300285 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 -0.008223 0.056266 -0.007288 0.005434 0.062500 -0.016876 0.758862 0.010214 0.039452 -0.014579 0.055424 0.077130 0.002471 -0.015666 -0.005120 1.00000 -1.48313397e+00 -2.51570363e-01 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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 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF80/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OH3O CONF80 gas 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 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6.005349 4.707135 0.963610 1.562684 0.000000 6.386076 9.683281 6.096824 7.567324 8.057677 7.181904 7.690009 8.281161 6.509587 8.790417 8.300852 6.073662 6.563791 9.632161 10.362032 3.082059 4.242660 3.911621 3.546920 2.673555 3.447370 3.084671 2.811996 1.935762 4.947380 6.218063 6.715330 6.901959 5.595036 4.677992 5.734910 2.804816 3.126561 1.852766 3.723019 4.632072 3.222411 4.097709 4.934292 4.488549 0.000000 7.140313 10.555591 6.971915 8.521172 8.993111 7.929384 8.369140 9.242588 7.263515 9.671620 9.142296 6.988193 7.505786 10.593387 11.321000 3.796587 5.146189 4.856735 4.394335 3.229221 3.883461 3.819940 3.560830 2.614690 5.863918 7.115137 7.646611 7.769105 6.350941 5.403524 6.553427 3.471988 3.757849 2.502047 4.647622 5.544145 4.139175 4.683848 5.589660 4.911296 0.963141 0.000000 0.963999 4.847775 2.386396 4.923113 4.574445 3.210528 3.717385 5.600945 3.820638 4.113338 3.686191 3.335739 3.768853 6.975107 7.857517 4.517305 5.207558 5.567167 5.139896 8.376197 9.157150 7.801640 5.299728 6.043499 4.349716 6.165329 5.698241 7.048161 5.014023 5.152000 5.379885 5.336054 4.590608 6.027868 6.197486 6.222260 5.741273 3.389416 2.412395 3.727749 7.216454 7.940562 0.000000 6.847064 9.785410 6.328352 7.433400 8.012257 7.516863 8.083475 8.085148 6.778640 8.900427 8.485619 6.165099 6.562027 9.351105 10.026467 3.604330 4.135107 3.662660 3.620670 1.713073 2.466563 2.265020 3.135696 2.348583 4.946331 5.916942 6.467995 6.516507 5.707864 4.835453 5.690468 3.237577 3.734219 2.349784 3.320394 4.237691 3.038854 4.800533 5.548643 5.304322 0.987728 1.567966 7.711565 0.000000 0.989559 4.073416 2.377474 4.231998 3.827745 1.725168 2.369114 5.078027 2.250607 3.300241 2.626761 3.281688 3.443390 6.685160 7.498239 3.682141 5.014488 5.083467 5.031285 7.632611 8.463326 7.006324 4.303303 5.170193 4.222468 4.986687 4.652810 5.835881 3.508944 3.752109 3.947490 5.305066 4.580689 5.805064 5.324764 5.224606 4.786672 3.171757 2.291874 3.623335 6.648388 7.405556 1.571350 7.076485 0.000000 6.864592 5.546156 5.288812 3.371098 3.820992 7.340726 8.222833 2.446187 7.368638 5.164789 5.977311 4.591656 3.929909 0.963052 1.542814 8.446024 5.922564 6.044639 6.879451 9.018878 9.241160 8.124139 8.498909 9.187030 5.277004 5.557880 4.649459 5.779628 7.562812 8.014431 6.881816 8.292155 8.406456 8.907197 6.673964 6.158348 7.250953 8.588577 7.980860 9.473843 9.929558 10.883829 7.059713 9.673665 6.980716 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:-1.0287,-2.5987,-1.3842;-4.9988,-1.38,.8705;-1.1412,-.7859,-1.7669;-2.919,1.1593,-.0446;-3.4906,.3811,.1558;-1.9781,-2.7965,1.1397;-2.0586,-3.6258,1.6236;-3.4919,1.8628,-.4134;-1.3796,-2.2013,1.6828;-4.1433,-1.1795,.4799;-3.5057,-1.8432,.8081;-1.1296,.182,-1.8889;-1.8063,.5565,-1.2803;-4.4455,3.1492,-1.1806;-5.0481,3.7835,-.7789;1.9228,-1.5475,.4366;1.0758,1.3789,-1.7819;1.1311,1.6113,-.7992;1.8682,.7348,-1.9688;3.8838,2.4985,1.0249;4.198,3.3985,.901;2.9103,2.5135,1.0436;2.0888,-.9252,1.1719;3.0509,-.7648,1.1452;.1729,.8759,-1.8951;-1.2121,1.5486,1.9847;-1.9102,1.4996,1.2814;-1.5471,2.1197,2.6842;-.438,-1.1459,2.4552;.5168,-1.1405,2.2726;-.731,-.2163,2.4332;2.9782,-.2614,-2.0641;2.6215,-1.1555,-1.9116;3.6714,-.1356,-1.3837;1.2505,1.6494,.7892;.4001,1.7993,1.2567;1.5009,.7154,.9875;1.6874,-2.5735,-1.0841;.7292,-2.6836,-1.2777;2.0808,-3.4523,-1.1222;4.5593,.0357,.2335;5.4801,-.2245,.3429;-1.5224,-3.1279,-2.021;4.4911,.98,.515;-1.4224,-2.7737,-.4934;-4.5296,3.2583,-2.1337; 0.3449446 0.1999870 0.1742461 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= 1.71D-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= 524 522 523 524 524 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55669839916 -1147.55669840 1 1.143862522452e+03 -5.576707554066e+03 1.845307124031e+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. PT138.100S Tue Nov 5 12:19:14 2024 -19.27963 -19.26389 -19.26010 -19.25552 -19.25243 -19.25119 -19.24563 -19.24279 -19.24057 -19.23652 -19.23596 -19.23593 -19.23455 -19.23308 -19.22818 -1.18821 -1.15872 -1.14808 -1.14760 -1.14499 -1.13934 -1.13786 -1.13362 -1.12949 -1.12630 -1.12385 -1.11958 -1.11523 -1.11219 -1.11119 -0.68792 -0.68175 -0.68057 -0.67282 -0.66977 -0.66677 -0.66528 -0.66333 -0.65846 -0.65635 -0.65356 -0.65087 -0.64932 -0.64836 -0.64403 -0.63714 -0.57240 -0.56474 -0.55924 -0.55486 -0.53569 -0.53531 -0.52439 -0.51652 -0.51376 -0.51035 -0.50564 -0.49975 -0.49165 -0.48443 -0.47626 -0.46093 -0.45611 -0.45200 -0.45086 -0.44726 -0.44659 -0.44433 -0.44139 -0.44054 -0.43472 -0.43227 -0.42976 -0.42748 -0.42645 -0.12029 -0.09620 -0.09090 -0.08062 -0.06844 -0.06147 -0.05315 -0.04628 -0.03985 -0.03125 -0.01539 -0.01321 -0.00523 0.00244 0.00267 0.00575 0.00766 0.01062 0.01707 0.02075 0.02607 0.03288 0.03908 0.04053 0.04603 0.04826 0.05014 0.06040 0.06519 0.06994 0.07227 0.07447 0.07753 0.08159 0.08416 0.08984 0.09533 0.09703 0.09987 0.10465 0.10811 0.11251 0.11583 0.12019 0.12309 0.12439 0.13198 0.13629 0.13966 0.14416 0.14480 0.14861 0.15013 0.15267 0.15480 0.15684 0.16163 0.16477 0.17161 0.17372 0.17591 0.17754 0.18065 0.18196 0.18677 0.18824 0.19278 0.19674 0.20508 0.20962 0.21286 0.22028 0.22637 0.23132 0.24125 0.25365 0.26301 0.26704 0.27705 0.28150 0.30368 0.32144 0.33417 0.33581 0.33920 0.34978 0.35431 0.36813 0.37655 0.39467 0.39748 0.40230 0.41052 0.41349 0.41969 0.42558 0.43690 0.44179 0.45035 0.45180 0.45575 0.46304 0.46789 0.47640 0.48327 0.48736 0.49417 0.49649 0.50448 0.51092 0.51363 0.52551 0.52656 0.54017 0.55116 0.55700 0.56320 0.57114 0.57702 0.59329 0.60152 0.60804 0.81351 0.81637 0.82812 0.83822 0.84445 0.85432 0.86285 0.87043 0.87236 0.87808 0.88470 0.88853 0.89307 0.89690 0.90641 0.91019 0.91557 0.91974 0.92624 0.93229 0.93759 0.93970 0.94597 0.95314 0.95550 0.95693 0.96553 0.96607 0.97917 0.97937 0.98217 0.98751 0.99228 0.99513 1.00015 1.00802 1.01704 1.02411 1.02890 1.03385 1.03733 1.04630 1.05658 1.07368 1.08699 1.11954 1.12705 1.13659 1.13717 1.14233 1.16176 1.16536 1.17745 1.18046 1.18285 1.18889 1.19863 1.20273 1.20884 1.22180 1.22247 1.22808 1.24432 1.24929 1.25338 1.25884 1.27241 1.28581 1.29038 1.30825 1.31082 1.31320 1.31528 1.32558 1.33613 1.35322 1.35899 1.36299 1.36961 1.37623 1.38090 1.39359 1.40394 1.40773 1.41778 1.42607 1.42707 1.43751 1.45799 1.46576 1.47605 1.47776 1.49174 1.49956 1.50125 1.51037 1.51923 1.52500 1.53439 1.54812 1.56414 1.57242 1.57305 1.59274 1.59761 1.60444 1.62298 1.63178 1.63771 1.64720 1.66282 1.66732 1.67297 1.67629 1.70404 1.70840 1.73779 1.75173 1.75577 1.78369 1.79826 1.86116 1.90479 1.91015 1.91479 1.91976 1.92949 1.93642 1.93726 1.96834 2.05055 2.06058 2.08230 2.11898 2.13964 2.14999 2.15718 2.16181 2.16453 2.18312 2.18949 2.19173 2.20637 2.21385 2.23274 2.23594 2.24135 2.24882 2.25882 2.27612 2.29062 2.29563 2.30909 2.35906 2.36104 2.36313 2.39522 2.42658 2.44365 2.44582 2.44801 2.46787 2.49175 2.50933 2.52116 2.54113 2.55164 2.57156 2.58421 2.59823 2.59986 2.62732 2.64694 2.66644 2.67375 2.68181 2.69650 2.70560 2.71361 2.73553 2.74242 2.77484 2.78512 2.82508 2.95331 2.96146 2.96653 2.97108 2.97400 2.98201 2.99111 2.99434 2.99584 3.00569 3.00722 3.01613 3.01686 3.02331 3.03060 3.03591 3.04018 3.04536 3.05178 3.05294 3.05618 3.05979 3.06701 3.07949 3.09442 3.09514 3.11785 3.13075 3.17072 3.17750 3.18311 3.18375 3.19698 3.19776 3.20068 3.20218 3.20658 3.21679 3.22139 3.22388 3.23060 3.23170 3.24670 3.26525 3.46721 3.57545 3.58245 3.59192 3.59662 3.60134 3.60994 3.61263 3.62341 3.62641 3.62711 3.63309 3.63656 3.65722 3.66771 3.74521 3.75942 3.77716 3.78337 3.78458 3.79075 3.79788 3.80108 3.80817 3.81262 3.81533 3.82440 3.83688 3.85212 3.86476 3.88473 4.81544 4.85469 4.85939 4.86229 4.88649 4.89399 4.90259 4.91157 4.92354 4.92873 4.94099 4.95615 4.97739 4.99625 5.06678 5.23577 5.25058 5.26230 5.26796 5.29523 5.30074 5.32496 5.33535 5.35080 5.35521 5.38076 5.39721 5.40137 5.45356 5.50255 5.52850 5.53492 5.54166 5.54596 5.54804 5.55377 5.56849 5.57247 5.58738 5.61107 5.61711 5.62024 5.65890 5.67625 5.70644 49.74421 49.75785 49.76709 49.77644 49.78453 49.79294 49.80289 49.80841 49.81185 49.81981 49.82983 49.83151 49.84154 49.85245 49.86115 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 -0.733891 0.312044 0.384933 -0.888026 0.431317 -0.755016 0.311926 0.512975 0.435802 -0.679956 0.373346 -0.696581 0.374148 -0.625045 0.307884 0.352488 -0.637528 0.426099 0.479621 -0.658622 0.312020 0.356815 -0.664586 0.351551 0.490670 -0.741252 0.402355 0.324318 -0.677172 0.363091 0.369505 -0.609663 0.329577 0.357216 -0.732449 0.415079 0.319841 -0.718319 0.389842 0.312811 -0.738136 0.325085 0.312208 0.407931 0.413459 0.300285 1.00000 -3.7698 -0.6394 0.6003 3.8704 -19.3012 -39.4919 -92.9853 -10.5813 2.7334 5.2680 31.2916 11.1009 -42.3925 -10.5813 2.7334 5.2680 -61.0873 -10.9702 2.0923 -76.6684 93.1984 8.8332 -61.3969 6.5147 -13.9478 43.0546 -2163.3063 -1228.4684 -1307.2712 -389.2632 137.4090 -131.7138 17.9506 59.7299 54.5915 -252.9817 -864.8519 -384.9622 -168.8376 73.0337 -81.0862 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF80 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5566984 RMSD=1.602e-09 Dipole=0.0938391,0.9420646,1.1926729 Quadrupole=-0.9845774,9.468785,-8.4842076,17.5354449,-9.7075712,19.9921912 PG=C01 [X(H31O15)] 0 -2.790780366 0.7562645457 1.1860450759 0 -0.0657866116 2.9756778288 4.3449823967 0 -1.5648665771 1.6180022501 0.0906245726 0 1.1943757059 2.6560247479 1.1952312549 0 0.7536335687 2.7469613019 2.0727572244 0 -1.3442388569 0.044474476 3.3566345029 0 -1.7071612821 -0.4170593095 4.1206786263 0 1.5933103588 3.5218429411 0.9709071996 0 -0.6083171469 -0.532776397 2.9924113275 0 -0.2276064233 2.5892345732 3.4794694529 0 -0.6257116593 1.7079574405 3.6190472851 0 -0.8685983188 1.9773689675 -0.4906756756 0 -0.1375154777 2.2843473745 0.0923765086 0 2.2576608536 5.0831807479 0.4479562537 0 3.064373492 5.5272518055 0.7288297487 0 -1.1725396392 -2.2054694759 -0.1332372763 0 -0.0799476664 0.5808841335 -2.4234873073 0 0.6856348861 0.0704907459 -2.0037651465 0 -0.7858538607 -0.1313797273 -2.6918046734 0 2.1959415654 -2.7899988059 -3.1121375781 0 2.8057719241 -2.68533959 -3.847802886 0 2.3195762779 -2.0406127159 -2.5025811567 0 -0.2556121279 -2.5444314217 -0.1297409726 0 -0.2433169017 -3.225971604 -0.827979377 0 -0.4545816558 1.186657674 -1.6660516337 0 2.5387620226 0.3388338122 1.1168944712 0 2.1522101151 1.2512616402 1.1658375182 0 3.4452136279 0.3921136821 1.4381675125 0 0.5952804963 -1.3586616718 2.3094717819 0 0.3920857624 -1.9970702068 1.6052143481 0 1.3521394123 -0.830024161 1.9963389851 0 -1.75008526 -1.2498727242 -2.9215572001 0 -2.3337848797 -1.3353308586 -2.1457562471 0 -1.3155612385 -2.1221038869 -3.0206457176 0 1.6514645571 -0.88276704 -1.1687161376 0 2.1374761803 -0.4334129207 -0.4434299327 0 1.0005970953 -1.4766577514 -0.7235415449 0 -2.8720566903 -1.5070439369 -0.3432975794 0 -2.9762516916 -0.6918783131 0.1974772037 0 -3.634830172 -2.0646806172 -0.1541883534 0 -0.3059499803 -3.6455954977 -2.7166741611 0 -0.542791146 -4.5007794523 -3.091115789 0 -3.5409168272 1.3241932019 1.3959164995 0 0.6205496738 -3.453469034 -3.0000338613 0 -2.3578485646 0.5177367107 2.0433094592 0 1.7844879758 5.7059742443 -0.1139204709 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 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:-2.7908,.7563,1.186;-.0658,2.9757,4.345;-1.5649,1.618,.0906;1.1944,2.656,1.1952;.7536,2.747,2.0728;-1.3442,.0445,3.3566;-1.7072,-.4171,4.1207;1.5933,3.5218,.9709;-.6083,-.5328,2.9924;-.2276,2.5892,3.4795;-.6257,1.708,3.619;-.8686,1.9774,-.4907;-.1375,2.2843,.0924;2.2577,5.0832,.448;3.0644,5.5273,.7288;-1.1725,-2.2055,-.1332;-.0799,.5809,-2.4235;.6856,.0705,-2.0038;-.7859,-.1314,-2.6918;2.1959,-2.79,-3.1121;2.8058,-2.6853,-3.8478;2.3196,-2.0406,-2.5026;-.2556,-2.5444,-.1297;-.2433,-3.226,-.828;-.4546,1.1867,-1.6661;2.5388,.3388,1.1169;2.1522,1.2513,1.1658;3.4452,.3921,1.4382;.5953,-1.3587,2.3095;.3921,-1.9971,1.6052;1.3521,-.83,1.9963;-1.7501,-1.2499,-2.9216;-2.3338,-1.3353,-2.1458;-1.3156,-2.1221,-3.0206;1.6515,-.8828,-1.1687;2.1375,-.4334,-.4434;1.0006,-1.4767,-.7235;-2.8721,-1.507,-.3433;-2.9763,-.6919,.1975;-3.6348,-2.0647,-.1542;-.3059,-3.6456,-2.7167;-.5428,-4.5008,-3.0911;-3.5409,1.3242,1.3959;.6206,-3.4535,-3;-2.3578,.5177,2.0433;1.7845,5.706,-.1139; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF80/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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 CONF80 gas 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 1440.0280982501 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) -0.0468890662 0.000000 4.725492 0.000000 1.856180 4.710635 0.000000 4.414821 3.407509 3.148184 0.000000 4.160769 2.426266 3.252513 0.986192 0.000000 2.703810 3.347122 3.632009 4.235141 3.654154 0.000000 3.341107 3.775591 4.516975 5.140137 4.501169 0.963582 0.000000 5.187963 3.799379 3.791252 0.979342 1.587316 5.139356 6.027365 0.000000 3.112512 3.799084 3.736469 4.080197 3.668426 1.003722 1.579188 5.037220 0.000000 3.897363 0.961580 3.770388 2.691512 1.722367 2.781683 3.411456 3.237033 3.182628 0.000000 3.393043 1.564485 3.652379 3.175915 2.318002 1.830933 2.436568 3.902164 2.326771 0.977046 0.000000 2.827945 5.002471 0.975625 2.749312 3.129712 4.331756 5.263180 3.253094 4.301217 4.067838 4.125700 0.000000 3.251302 4.309030 1.575230 1.768719 2.220375 4.138670 5.097902 2.301949 4.070386 3.401980 3.606656 0.984209 0.000000 6.689823 5.002678 5.171737 2.753195 3.218695 6.842708 7.711118 1.775560 6.799048 4.646116 5.455437 4.505618 3.700915 0.000000 7.566650 5.420793 6.092569 3.458087 3.856900 7.510131 8.343082 2.498858 7.438844 5.199528 6.046246 5.436647 4.601477 0.962743 0.000000 3.623683 6.937121 3.850061 5.567876 5.753532 4.155831 4.645431 6.455321 3.589698 6.077313 5.449181 4.209071 4.613094 8.076415 8.859434 0.000000 4.517532 7.179653 3.098606 4.361792 5.059937 5.941042 6.816878 4.792801 5.554401 6.237000 6.170930 2.511553 3.038860 5.829260 6.655104 3.768656 0.000000 4.767666 7.022203 3.441804 4.144560 4.877105 5.731924 6.593329 4.645900 5.196155 6.102781 6.001412 2.888125 3.157934 5.797350 6.549940 3.483056 1.011328 0.000000 4.454813 7.725845 3.377738 5.176870 5.775458 6.076704 6.880432 5.694025 5.701136 6.767422 6.575383 3.049367 3.742692 6.805345 7.651477 3.316269 1.038084 1.636896 0.000000 7.477817 9.693662 6.620562 7.015393 7.721484 7.900135 8.554454 7.541470 7.086920 8.846413 8.573342 6.244298 6.439171 8.640893 9.202383 4.534555 4.125138 3.419344 4.016969 0.000000 8.276815 10.364106 7.289200 7.520569 8.293021 8.750908 9.434424 7.951047 7.942170 9.524255 9.318261 6.819982 6.991834 8.894036 9.405270 5.463994 4.585223 3.935741 4.556185 0.961275 0.000000 6.895232 8.817157 5.932881 6.082622 6.804907 7.218140 7.919477 6.597992 6.406331 7.981764 7.758920 5.509664 5.610382 7.710897 8.262525 4.223250 3.554746 2.715758 3.650298 0.973871 1.568974 0.000000 4.364970 7.108501 4.369046 5.559025 5.819657 4.476869 4.969786 6.436585 3.730816 6.275485 5.680950 4.577412 4.835327 8.051754 8.769921 0.977580 3.880686 3.351974 3.559234 3.868476 4.818289 3.537768 0.000000 5.138489 8.077840 5.104352 6.384217 6.714470 5.423914 5.875546 7.220955 4.688487 7.236780 6.653264 5.251619 5.587653 8.770685 9.485958 1.545169 4.130918 3.621062 3.653038 3.370079 4.325339 3.282954 0.975800 0.000000 3.711808 6.283652 2.122428 3.614559 4.227650 5.227184 6.134094 4.074372 4.968034 5.338083 5.313503 1.475853 2.097027 5.196940 6.079413 3.790977 1.039722 1.630942 1.702684 4.993019 5.512015 4.337166 4.039909 4.496476 0.000000 5.346312 4.914995 4.419193 2.680090 3.146337 4.492302 5.255660 3.323663 3.765817 4.277717 4.260183 4.108428 3.463686 4.799513 5.229392 4.670125 4.410276 3.639314 5.077436 5.271796 5.819376 4.337097 4.204265 4.922432 4.174171 0.000000 4.967755 4.242650 3.886803 1.700491 2.239562 4.298963 5.138981 2.346467 3.760276 3.578630 3.734121 3.520874 2.731744 3.900010 4.393986 4.968958 4.279625 3.686658 5.042353 5.885131 6.407852 4.931708 4.677972 5.455224 3.849563 0.992140 0.000000 6.251703 5.239418 5.331002 3.201653 3.632164 5.171095 5.864946 3.666481 4.438717 4.741715 4.802095 4.984219 4.269385 4.939323 5.197869 5.526337 5.232091 4.423304 5.935710 5.691379 6.149885 4.765996 4.977725 5.641916 5.047364 0.963177 1.576121 0.000000 4.147338 4.833923 4.295352 4.209294 4.115489 2.612867 3.077064 5.158211 1.611565 4.199038 3.551051 4.594874 4.327126 6.908407 7.484027 3.131948 5.159329 4.544739 5.331653 5.831354 6.675206 5.156947 2.842504 3.746157 4.835871 2.842684 3.247095 3.456372 0.000000 4.229325 5.695981 4.380912 4.739520 4.780706 3.201593 3.637421 5.683633 2.251506 4.993099 4.338048 4.666717 4.571618 7.412798 8.032720 2.348126 4.806152 4.169618 4.830395 5.112342 6.002915 4.537742 1.931110 2.798994 4.642645 3.209848 3.720585 3.880424 0.972025 0.000000 4.509620 4.691482 4.258345 3.580391 3.627516 3.144139 3.747356 4.477546 2.218988 4.048037 3.603669 4.358712 3.942519 6.179276 6.704721 3.577841 4.855554 4.154033 5.199789 5.536247 6.301527 4.758334 3.169270 4.032719 4.554597 1.883541 2.379411 2.487194 0.974856 1.560986 0.000000 4.688286 8.572907 4.163202 6.393265 6.869241 6.423063 7.091439 7.007057 6.065714 7.617731 7.265844 4.135371 4.916797 8.217251 9.079304 3.003573 2.527668 2.918636 1.494508 4.240217 4.865627 4.166888 3.421048 3.249367 3.031716 6.101417 6.179836 6.978141 5.733781 5.063483 5.829732 0.000000 3.960368 8.115313 3.783492 6.288166 6.632731 5.758417 6.364282 6.980530 5.479243 7.175052 6.738848 3.982467 4.789040 8.306986 9.192301 2.481101 2.971329 3.333675 2.035622 4.854727 5.579832 4.720012 3.137681 3.111449 3.181501 6.098314 6.146647 7.016081 5.331888 4.683807 5.567614 0.974616 0.000000 5.306366 9.044434 4.871401 6.848643 7.343849 6.735324 7.352485 7.499878 6.259633 8.101349 7.696154 4.837996 5.522274 8.758724 9.578885 2.892150 3.031416 3.137882 2.086075 3.575627 4.241086 3.672772 3.107923 2.678809 3.677515 6.166949 6.397787 6.990514 5.713520 4.932573 5.827198 0.979498 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5.546156 5.288812 3.371098 3.820992 7.340726 8.222833 2.446187 7.368638 5.164789 5.977311 4.591656 3.929909 0.963052 1.542814 8.446024 5.922564 6.044639 6.879451 9.018878 9.241160 8.124139 8.498909 9.187030 5.277004 5.557880 4.649459 5.779628 7.562812 8.014431 6.881816 8.292155 8.406456 8.907197 6.673964 6.158348 7.250953 8.588577 7.980860 9.473843 9.929558 10.883829 7.059713 9.673665 6.980716 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:-1.0287,-2.5987,-1.3842;-4.9988,-1.38,.8705;-1.1412,-.7859,-1.7669;-2.919,1.1593,-.0446;-3.4906,.3811,.1558;-1.9781,-2.7965,1.1397;-2.0586,-3.6258,1.6236;-3.4919,1.8628,-.4134;-1.3796,-2.2013,1.6828;-4.1433,-1.1795,.4799;-3.5057,-1.8432,.8081;-1.1296,.182,-1.8889;-1.8063,.5565,-1.2803;-4.4455,3.1492,-1.1806;-5.0481,3.7835,-.7789;1.9228,-1.5475,.4366;1.0758,1.3789,-1.7819;1.1311,1.6113,-.7992;1.8682,.7348,-1.9688;3.8838,2.4985,1.0249;4.198,3.3985,.901;2.9103,2.5135,1.0436;2.0888,-.9252,1.1719;3.0509,-.7648,1.1452;.1729,.8759,-1.8951;-1.2121,1.5486,1.9847;-1.9102,1.4996,1.2814;-1.5471,2.1197,2.6842;-.438,-1.1459,2.4552;.5168,-1.1405,2.2726;-.731,-.2163,2.4332;2.9782,-.2614,-2.0641;2.6215,-1.1555,-1.9116;3.6714,-.1356,-1.3837;1.2505,1.6494,.7892;.4001,1.7993,1.2567;1.5009,.7154,.9875;1.6874,-2.5735,-1.0841;.7292,-2.6836,-1.2777;2.0808,-3.4523,-1.1222;4.5593,.0357,.2335;5.4801,-.2245,.3429;-1.5224,-3.1279,-2.021;4.4911,.98,.515;-1.4224,-2.7737,-.4934;-4.5296,3.2583,-2.1337; 0.3449446 0.1999870 0.1742461 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= 1.71D-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= 524 522 523 524 524 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55669839916 -1147.55669840 1 1.143862522452e+03 -5.576707554066e+03 1.845307124031e+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. PT13651.800S Tue Nov 5 12:51:47 2024 -19.27963 -19.26389 -19.26010 -19.25552 -19.25243 -19.25119 -19.24563 -19.24279 -19.24057 -19.23652 -19.23596 -19.23593 -19.23455 -19.23308 -19.22818 -1.18821 -1.15872 -1.14808 -1.14760 -1.14499 -1.13934 -1.13786 -1.13362 -1.12949 -1.12630 -1.12385 -1.11958 -1.11523 -1.11219 -1.11119 -0.68792 -0.68175 -0.68057 -0.67282 -0.66977 -0.66677 -0.66528 -0.66333 -0.65846 -0.65635 -0.65356 -0.65087 -0.64932 -0.64836 -0.64403 -0.63714 -0.57240 -0.56474 -0.55924 -0.55486 -0.53569 -0.53531 -0.52439 -0.51652 -0.51376 -0.51035 -0.50564 -0.49975 -0.49165 -0.48443 -0.47626 -0.46093 -0.45611 -0.45200 -0.45086 -0.44726 -0.44659 -0.44433 -0.44139 -0.44054 -0.43472 -0.43227 -0.42976 -0.42748 -0.42645 -0.12029 -0.09620 -0.09090 -0.08062 -0.06844 -0.06147 -0.05315 -0.04628 -0.03985 -0.03125 -0.01539 -0.01321 -0.00523 0.00244 0.00267 0.00575 0.00766 0.01062 0.01707 0.02075 0.02607 0.03288 0.03908 0.04053 0.04603 0.04826 0.05014 0.06040 0.06519 0.06994 0.07227 0.07447 0.07753 0.08159 0.08416 0.08984 0.09533 0.09703 0.09987 0.10465 0.10811 0.11251 0.11583 0.12019 0.12309 0.12439 0.13198 0.13629 0.13966 0.14416 0.14480 0.14861 0.15013 0.15267 0.15480 0.15684 0.16163 0.16477 0.17161 0.17372 0.17591 0.17754 0.18065 0.18196 0.18677 0.18824 0.19278 0.19674 0.20508 0.20962 0.21286 0.22028 0.22637 0.23132 0.24125 0.25365 0.26301 0.26704 0.27705 0.28150 0.30368 0.32144 0.33417 0.33581 0.33920 0.34978 0.35431 0.36813 0.37655 0.39467 0.39748 0.40230 0.41052 0.41349 0.41969 0.42558 0.43690 0.44179 0.45035 0.45180 0.45575 0.46304 0.46789 0.47640 0.48327 0.48736 0.49417 0.49649 0.50448 0.51092 0.51363 0.52551 0.52656 0.54017 0.55116 0.55700 0.56320 0.57114 0.57702 0.59329 0.60152 0.60804 0.81351 0.81637 0.82812 0.83822 0.84445 0.85432 0.86285 0.87043 0.87236 0.87808 0.88470 0.88853 0.89307 0.89690 0.90641 0.91019 0.91557 0.91974 0.92624 0.93229 0.93759 0.93970 0.94597 0.95314 0.95550 0.95693 0.96553 0.96607 0.97917 0.97937 0.98217 0.98751 0.99228 0.99513 1.00015 1.00802 1.01704 1.02411 1.02890 1.03385 1.03733 1.04630 1.05658 1.07368 1.08699 1.11954 1.12705 1.13659 1.13717 1.14233 1.16176 1.16536 1.17745 1.18046 1.18285 1.18889 1.19863 1.20273 1.20884 1.22180 1.22247 1.22808 1.24432 1.24929 1.25338 1.25884 1.27241 1.28581 1.29038 1.30825 1.31082 1.31320 1.31528 1.32558 1.33613 1.35322 1.35899 1.36299 1.36961 1.37623 1.38090 1.39359 1.40394 1.40773 1.41778 1.42607 1.42707 1.43751 1.45799 1.46576 1.47605 1.47776 1.49174 1.49956 1.50125 1.51037 1.51923 1.52500 1.53439 1.54812 1.56414 1.57242 1.57305 1.59274 1.59761 1.60444 1.62298 1.63178 1.63771 1.64720 1.66282 1.66732 1.67297 1.67629 1.70404 1.70840 1.73779 1.75173 1.75577 1.78369 1.79826 1.86116 1.90479 1.91015 1.91479 1.91976 1.92949 1.93642 1.93726 1.96834 2.05055 2.06058 2.08230 2.11898 2.13964 2.14999 2.15718 2.16181 2.16453 2.18312 2.18949 2.19173 2.20637 2.21385 2.23274 2.23594 2.24135 2.24882 2.25882 2.27612 2.29062 2.29563 2.30909 2.35906 2.36104 2.36313 2.39522 2.42658 2.44365 2.44582 2.44801 2.46787 2.49175 2.50933 2.52116 2.54113 2.55164 2.57156 2.58421 2.59823 2.59986 2.62732 2.64694 2.66644 2.67375 2.68181 2.69650 2.70560 2.71361 2.73553 2.74242 2.77484 2.78512 2.82508 2.95331 2.96146 2.96653 2.97108 2.97400 2.98201 2.99111 2.99434 2.99584 3.00569 3.00722 3.01613 3.01686 3.02331 3.03060 3.03591 3.04018 3.04536 3.05178 3.05294 3.05618 3.05979 3.06701 3.07949 3.09442 3.09514 3.11785 3.13075 3.17072 3.17750 3.18311 3.18375 3.19698 3.19776 3.20068 3.20218 3.20658 3.21679 3.22139 3.22388 3.23060 3.23170 3.24670 3.26525 3.46721 3.57545 3.58245 3.59192 3.59662 3.60134 3.60994 3.61263 3.62341 3.62641 3.62711 3.63309 3.63656 3.65722 3.66771 3.74521 3.75942 3.77716 3.78337 3.78458 3.79075 3.79788 3.80108 3.80817 3.81262 3.81533 3.82440 3.83688 3.85212 3.86476 3.88473 4.81544 4.85469 4.85939 4.86229 4.88649 4.89399 4.90259 4.91157 4.92354 4.92873 4.94099 4.95615 4.97739 4.99625 5.06678 5.23577 5.25058 5.26230 5.26796 5.29523 5.30074 5.32496 5.33535 5.35080 5.35521 5.38076 5.39721 5.40137 5.45356 5.50255 5.52850 5.53492 5.54166 5.54596 5.54804 5.55377 5.56849 5.57247 5.58738 5.61107 5.61711 5.62024 5.65890 5.67625 5.70644 49.74421 49.75785 49.76709 49.77644 49.78453 49.79294 49.80289 49.80841 49.81185 49.81981 49.82983 49.83151 49.84154 49.85245 49.86115 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 -0.733891 0.312044 0.384933 -0.888026 0.431317 -0.755016 0.311926 0.512975 0.435802 -0.679956 0.373346 -0.696581 0.374148 -0.625045 0.307884 0.352488 -0.637528 0.426099 0.479621 -0.658622 0.312020 0.356815 -0.664586 0.351551 0.490670 -0.741252 0.402355 0.324318 -0.677172 0.363091 0.369505 -0.609663 0.329577 0.357216 -0.732449 0.415079 0.319841 -0.718319 0.389842 0.312811 -0.738136 0.325085 0.312208 0.407931 0.413459 0.300285 1.00000 -3.7698 -0.6394 0.6003 3.8704 -19.3012 -39.4919 -92.9853 -10.5813 2.7334 5.2680 31.2916 11.1009 -42.3925 -10.5813 2.7334 5.2680 -61.0873 -10.9702 2.0923 -76.6684 93.1984 8.8332 -61.3969 6.5147 -13.9478 43.0546 -2163.3063 -1228.4684 -1307.2712 -389.2632 137.4090 -131.7138 17.9506 59.7299 54.5915 -252.9817 -864.8519 -384.9622 -168.8376 73.0337 -81.0862 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF80 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5566984 RMSD=1.602e-09 Dipole=0.0938391,0.9420646,1.1926729 Quadrupole=-0.9845774,9.468785,-8.4842076,17.5354449,-9.7075712,19.9921912 PG=C01 [X(H31O15)] 0 -2.790780366 0.7562645457 1.1860450759 0 -0.0657866116 2.9756778288 4.3449823967 0 -1.5648665771 1.6180022501 0.0906245726 0 1.1943757059 2.6560247479 1.1952312549 0 0.7536335687 2.7469613019 2.0727572244 0 -1.3442388569 0.044474476 3.3566345029 0 -1.7071612821 -0.4170593095 4.1206786263 0 1.5933103588 3.5218429411 0.9709071996 0 -0.6083171469 -0.532776397 2.9924113275 0 -0.2276064233 2.5892345732 3.4794694529 0 -0.6257116593 1.7079574405 3.6190472851 0 -0.8685983188 1.9773689675 -0.4906756756 0 -0.1375154777 2.2843473745 0.0923765086 0 2.2576608536 5.0831807479 0.4479562537 0 3.064373492 5.5272518055 0.7288297487 0 -1.1725396392 -2.2054694759 -0.1332372763 0 -0.0799476664 0.5808841335 -2.4234873073 0 0.6856348861 0.0704907459 -2.0037651465 0 -0.7858538607 -0.1313797273 -2.6918046734 0 2.1959415654 -2.7899988059 -3.1121375781 0 2.8057719241 -2.68533959 -3.847802886 0 2.3195762779 -2.0406127159 -2.5025811567 0 -0.2556121279 -2.5444314217 -0.1297409726 0 -0.2433169017 -3.225971604 -0.827979377 0 -0.4545816558 1.186657674 -1.6660516337 0 2.5387620226 0.3388338122 1.1168944712 0 2.1522101151 1.2512616402 1.1658375182 0 3.4452136279 0.3921136821 1.4381675125 0 0.5952804963 -1.3586616718 2.3094717819 0 0.3920857624 -1.9970702068 1.6052143481 0 1.3521394123 -0.830024161 1.9963389851 0 -1.75008526 -1.2498727242 -2.9215572001 0 -2.3337848797 -1.3353308586 -2.1457562471 0 -1.3155612385 -2.1221038869 -3.0206457176 0 1.6514645571 -0.88276704 -1.1687161376 0 2.1374761803 -0.4334129207 -0.4434299327 0 1.0005970953 -1.4766577514 -0.7235415449 0 -2.8720566903 -1.5070439369 -0.3432975794 0 -2.9762516916 -0.6918783131 0.1974772037 0 -3.634830172 -2.0646806172 -0.1541883534 0 -0.3059499803 -3.6455954977 -2.7166741611 0 -0.542791146 -4.5007794523 -3.091115789 0 -3.5409168272 1.3241932019 1.3959164995 0 0.6205496738 -3.453469034 -3.0000338613 0 -2.3578485646 0.5177367107 2.0433094592 0 1.7844879758 5.7059742443 -0.1139204709 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 geom=checkguess=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:-2.7908,.7563,1.186;-.0658,2.9757,4.345;-1.5649,1.618,.0906;1.1944,2.656,1.1952;.7536,2.747,2.0728;-1.3442,.0445,3.3566;-1.7072,-.4171,4.1207;1.5933,3.5218,.9709;-.6083,-.5328,2.9924;-.2276,2.5892,3.4795;-.6257,1.708,3.619;-.8686,1.9774,-.4907;-.1375,2.2843,.0924;2.2577,5.0832,.448;3.0644,5.5273,.7288;-1.1725,-2.2055,-.1332;-.0799,.5809,-2.4235;.6856,.0705,-2.0038;-.7859,-.1314,-2.6918;2.1959,-2.79,-3.1121;2.8058,-2.6853,-3.8478;2.3196,-2.0406,-2.5026;-.2556,-2.5444,-.1297;-.2433,-3.226,-.828;-.4546,1.1867,-1.6661;2.5388,.3388,1.1169;2.1522,1.2513,1.1658;3.4452,.3921,1.4382;.5953,-1.3587,2.3095;.3921,-1.9971,1.6052;1.3521,-.83,1.9963;-1.7501,-1.2499,-2.9216;-2.3338,-1.3353,-2.1458;-1.3156,-2.1221,-3.0206;1.6515,-.8828,-1.1687;2.1375,-.4334,-.4434;1.0006,-1.4767,-.7235;-2.8721,-1.507,-.3433;-2.9763,-.6919,.1975;-3.6348,-2.0647,-.1542;-.3059,-3.6456,-2.7167;-.5428,-4.5008,-3.0911;-3.5409,1.3242,1.3959;.6206,-3.4535,-3;-2.3578,.5177,2.0433;1.7845,5.706,-.1139; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF80/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OH3O CONF80 gas 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 1440.0280982501 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) -0.0468890662 0.000000 4.725492 0.000000 1.856180 4.710635 0.000000 4.414821 3.407509 3.148184 0.000000 4.160769 2.426266 3.252513 0.986192 0.000000 2.703810 3.347122 3.632009 4.235141 3.654154 0.000000 3.341107 3.775591 4.516975 5.140137 4.501169 0.963582 0.000000 5.187963 3.799379 3.791252 0.979342 1.587316 5.139356 6.027365 0.000000 3.112512 3.799084 3.736469 4.080197 3.668426 1.003722 1.579188 5.037220 0.000000 3.897363 0.961580 3.770388 2.691512 1.722367 2.781683 3.411456 3.237033 3.182628 0.000000 3.393043 1.564485 3.652379 3.175915 2.318002 1.830933 2.436568 3.902164 2.326771 0.977046 0.000000 2.827945 5.002471 0.975625 2.749312 3.129712 4.331756 5.263180 3.253094 4.301217 4.067838 4.125700 0.000000 3.251302 4.309030 1.575230 1.768719 2.220375 4.138670 5.097902 2.301949 4.070386 3.401980 3.606656 0.984209 0.000000 6.689823 5.002678 5.171737 2.753195 3.218695 6.842708 7.711118 1.775560 6.799048 4.646116 5.455437 4.505618 3.700915 0.000000 7.566650 5.420793 6.092569 3.458087 3.856900 7.510131 8.343082 2.498858 7.438844 5.199528 6.046246 5.436647 4.601477 0.962743 0.000000 3.623683 6.937121 3.850061 5.567876 5.753532 4.155831 4.645431 6.455321 3.589698 6.077313 5.449181 4.209071 4.613094 8.076415 8.859434 0.000000 4.517532 7.179653 3.098606 4.361792 5.059937 5.941042 6.816878 4.792801 5.554401 6.237000 6.170930 2.511553 3.038860 5.829260 6.655104 3.768656 0.000000 4.767666 7.022203 3.441804 4.144560 4.877105 5.731924 6.593329 4.645900 5.196155 6.102781 6.001412 2.888125 3.157934 5.797350 6.549940 3.483056 1.011328 0.000000 4.454813 7.725845 3.377738 5.176870 5.775458 6.076704 6.880432 5.694025 5.701136 6.767422 6.575383 3.049367 3.742692 6.805345 7.651477 3.316269 1.038084 1.636896 0.000000 7.477817 9.693662 6.620562 7.015393 7.721484 7.900135 8.554454 7.541470 7.086920 8.846413 8.573342 6.244298 6.439171 8.640893 9.202383 4.534555 4.125138 3.419344 4.016969 0.000000 8.276815 10.364106 7.289200 7.520569 8.293021 8.750908 9.434424 7.951047 7.942170 9.524255 9.318261 6.819982 6.991834 8.894036 9.405270 5.463994 4.585223 3.935741 4.556185 0.961275 0.000000 6.895232 8.817157 5.932881 6.082622 6.804907 7.218140 7.919477 6.597992 6.406331 7.981764 7.758920 5.509664 5.610382 7.710897 8.262525 4.223250 3.554746 2.715758 3.650298 0.973871 1.568974 0.000000 4.364970 7.108501 4.369046 5.559025 5.819657 4.476869 4.969786 6.436585 3.730816 6.275485 5.680950 4.577412 4.835327 8.051754 8.769921 0.977580 3.880686 3.351974 3.559234 3.868476 4.818289 3.537768 0.000000 5.138489 8.077840 5.104352 6.384217 6.714470 5.423914 5.875546 7.220955 4.688487 7.236780 6.653264 5.251619 5.587653 8.770685 9.485958 1.545169 4.130918 3.621062 3.653038 3.370079 4.325339 3.282954 0.975800 0.000000 3.711808 6.283652 2.122428 3.614559 4.227650 5.227184 6.134094 4.074372 4.968034 5.338083 5.313503 1.475853 2.097027 5.196940 6.079413 3.790977 1.039722 1.630942 1.702684 4.993019 5.512015 4.337166 4.039909 4.496476 0.000000 5.346312 4.914995 4.419193 2.680090 3.146337 4.492302 5.255660 3.323663 3.765817 4.277717 4.260183 4.108428 3.463686 4.799513 5.229392 4.670125 4.410276 3.639314 5.077436 5.271796 5.819376 4.337097 4.204265 4.922432 4.174171 0.000000 4.967755 4.242650 3.886803 1.700491 2.239562 4.298963 5.138981 2.346467 3.760276 3.578630 3.734121 3.520874 2.731744 3.900010 4.393986 4.968958 4.279625 3.686658 5.042353 5.885131 6.407852 4.931708 4.677972 5.455224 3.849563 0.992140 0.000000 6.251703 5.239418 5.331002 3.201653 3.632164 5.171095 5.864946 3.666481 4.438717 4.741715 4.802095 4.984219 4.269385 4.939323 5.197869 5.526337 5.232091 4.423304 5.935710 5.691379 6.149885 4.765996 4.977725 5.641916 5.047364 0.963177 1.576121 0.000000 4.147338 4.833923 4.295352 4.209294 4.115489 2.612867 3.077064 5.158211 1.611565 4.199038 3.551051 4.594874 4.327126 6.908407 7.484027 3.131948 5.159329 4.544739 5.331653 5.831354 6.675206 5.156947 2.842504 3.746157 4.835871 2.842684 3.247095 3.456372 0.000000 4.229325 5.695981 4.380912 4.739520 4.780706 3.201593 3.637421 5.683633 2.251506 4.993099 4.338048 4.666717 4.571618 7.412798 8.032720 2.348126 4.806152 4.169618 4.830395 5.112342 6.002915 4.537742 1.931110 2.798994 4.642645 3.209848 3.720585 3.880424 0.972025 0.000000 4.509620 4.691482 4.258345 3.580391 3.627516 3.144139 3.747356 4.477546 2.218988 4.048037 3.603669 4.358712 3.942519 6.179276 6.704721 3.577841 4.855554 4.154033 5.199789 5.536247 6.301527 4.758334 3.169270 4.032719 4.554597 1.883541 2.379411 2.487194 0.974856 1.560986 0.000000 4.688286 8.572907 4.163202 6.393265 6.869241 6.423063 7.091439 7.007057 6.065714 7.617731 7.265844 4.135371 4.916797 8.217251 9.079304 3.003573 2.527668 2.918636 1.494508 4.240217 4.865627 4.166888 3.421048 3.249367 3.031716 6.101417 6.179836 6.978141 5.733781 5.063483 5.829732 0.000000 3.960368 8.115313 3.783492 6.288166 6.632731 5.758417 6.364282 6.980530 5.479243 7.175052 6.738848 3.982467 4.789040 8.306986 9.192301 2.481101 2.971329 3.333675 2.035622 4.854727 5.579832 4.720012 3.137681 3.111449 3.181501 6.098314 6.146647 7.016081 5.331888 4.683807 5.567614 0.974616 0.000000 5.306366 9.044434 4.871401 6.848643 7.343849 6.735324 7.352485 7.499878 6.259633 8.101349 7.696154 4.837996 5.522274 8.758724 9.578885 2.892150 3.031416 3.137882 2.086075 3.575627 4.241086 3.672772 3.107923 2.678809 3.677515 6.166949 6.397787 6.990514 5.713520 4.932573 5.827198 0.979498 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5.546156 5.288812 3.371098 3.820992 7.340726 8.222833 2.446187 7.368638 5.164789 5.977311 4.591656 3.929909 0.963052 1.542814 8.446024 5.922564 6.044639 6.879451 9.018878 9.241160 8.124139 8.498909 9.187030 5.277004 5.557880 4.649459 5.779628 7.562812 8.014431 6.881816 8.292155 8.406456 8.907197 6.673964 6.158348 7.250953 8.588577 7.980860 9.473843 9.929558 10.883829 7.059713 9.673665 6.980716 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:-1.0287,-2.5987,-1.3842;-4.9988,-1.38,.8705;-1.1412,-.7859,-1.7669;-2.919,1.1593,-.0446;-3.4906,.3811,.1558;-1.9781,-2.7965,1.1397;-2.0586,-3.6258,1.6236;-3.4919,1.8628,-.4134;-1.3796,-2.2013,1.6828;-4.1433,-1.1795,.4799;-3.5057,-1.8432,.8081;-1.1296,.182,-1.8889;-1.8063,.5565,-1.2803;-4.4455,3.1492,-1.1806;-5.0481,3.7835,-.7789;1.9228,-1.5475,.4366;1.0758,1.3789,-1.7819;1.1311,1.6113,-.7992;1.8682,.7348,-1.9688;3.8838,2.4985,1.0249;4.198,3.3985,.901;2.9103,2.5135,1.0436;2.0888,-.9252,1.1719;3.0509,-.7648,1.1452;.1729,.8759,-1.8951;-1.2121,1.5486,1.9847;-1.9102,1.4996,1.2814;-1.5471,2.1197,2.6842;-.438,-1.1459,2.4552;.5168,-1.1405,2.2726;-.731,-.2163,2.4332;2.9782,-.2614,-2.0641;2.6215,-1.1555,-1.9116;3.6714,-.1356,-1.3837;1.2505,1.6494,.7892;.4001,1.7993,1.2567;1.5009,.7154,.9875;1.6874,-2.5735,-1.0841;.7292,-2.6836,-1.2777;2.0808,-3.4523,-1.1222;4.5593,.0357,.2335;5.4801,-.2245,.3429;-1.5224,-3.1279,-2.021;4.4911,.98,.515;-1.4224,-2.7737,-.4934;-4.5296,3.2583,-2.1337; 0.3449446 0.1999870 0.1742461 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= 8.93D-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= 928 928 928 928 928 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.56953594418 -1147.59946770965 -0.029931765466 -1147.59960987821 -0.000142168564 -1147.59969148437 -0.000081606158 -1147.59970745405 -0.000015969676 -1147.59970788577 -0.000000431718 -1147.59970796585 -0.000000080080 -1147.59970797115 -0.000000005307 -1147.59970797125 -0.000000000099 -1147.59970797 9 1.143748788060e+03 -5.576789711653e+03 1.845460006438e+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. 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3.22267 3.23254 3.23805 3.24065 3.24702 3.25240 3.25924 3.26407 3.27258 3.27779 3.27826 3.28342 3.30267 3.30716 3.31138 3.31350 3.32192 3.32494 3.32909 3.34181 3.34421 3.34961 3.36127 3.36592 3.37281 3.37749 3.38129 3.39198 3.39611 3.39946 3.40192 3.40762 3.40988 3.41964 3.42398 3.42915 3.43483 3.44271 3.45462 3.46392 3.47190 3.48289 3.48421 3.48855 3.50304 3.52445 3.53860 3.55102 3.57971 3.58509 3.66975 3.70558 3.71589 3.72150 3.73106 3.73567 3.74832 3.76088 3.78217 3.79169 3.83752 3.84617 3.86872 3.88175 3.88842 3.89050 3.89104 3.89948 3.90443 3.91211 3.91353 3.93797 3.94245 3.95825 3.98430 3.99161 3.99647 4.01836 4.02499 4.02988 4.03729 4.04350 4.05342 4.06153 4.08248 4.08697 4.09543 4.10926 4.11597 4.12809 4.13680 4.14871 4.17092 4.17495 4.19110 4.19682 4.21370 4.22479 4.24025 4.24725 4.26459 4.27339 4.28153 4.28698 4.29738 4.30502 4.30767 4.32311 4.32967 4.33457 4.36871 4.46053 4.51608 4.51788 4.52718 4.53066 4.53860 4.54623 4.55174 4.55255 4.57383 4.59041 4.63292 4.64420 4.65717 4.67706 4.68894 4.69993 4.71589 4.71873 4.72660 4.74017 4.74662 4.76469 4.77668 4.78013 4.79098 4.79429 4.80047 4.81931 4.82903 4.84636 4.87330 4.95178 4.96756 4.97271 4.98197 4.99231 4.99634 5.01457 5.02456 5.04254 5.04589 5.05322 5.06415 5.06770 5.07537 5.08459 5.08965 5.09437 5.10065 5.10363 5.10914 5.11879 5.12383 5.12660 5.13137 5.14049 5.14604 5.14762 5.16302 5.16657 5.16818 5.17152 5.18208 5.18460 5.19546 5.20525 5.21264 5.21951 5.22767 5.23961 5.24549 5.24930 5.25173 5.26251 5.26398 5.27017 5.27320 5.28193 5.28458 5.29461 5.29681 5.30347 5.31082 5.31760 5.32646 5.33315 5.33857 5.34282 5.34478 5.35118 5.36197 5.36396 5.37227 5.37677 5.38475 5.39699 5.39775 5.41026 5.41684 5.42743 5.43753 5.43879 5.44319 5.44677 5.45363 5.45458 5.46225 5.46529 5.46605 5.47108 5.47546 5.48537 5.49109 5.49260 5.49645 5.50297 5.51187 5.51463 5.51631 5.52199 5.53091 5.54218 5.56058 5.56943 5.58924 5.59798 5.60461 5.61117 5.62119 5.63808 5.65248 5.65455 5.65783 5.66708 5.68260 5.68373 5.69149 5.71610 5.71988 5.73008 5.73676 5.74427 5.75012 5.76241 5.77436 5.80638 5.82009 5.83785 5.86898 6.58283 6.67431 6.78027 6.82933 6.83366 6.84090 6.84570 6.86752 6.87087 6.87237 6.87557 6.88934 6.89553 6.89744 6.89865 6.90335 6.90885 6.91514 6.92063 6.92562 6.93823 6.95126 6.95733 6.98073 6.98641 6.99111 7.00356 7.01848 7.04025 7.04801 7.06548 14.20980 14.22588 14.23862 14.25074 14.25548 14.25812 14.26266 14.26686 14.27468 14.27717 14.28139 14.28528 14.28907 14.29306 14.29815 14.29907 14.30142 14.30608 14.30904 14.31714 14.31981 14.32576 14.32794 14.32899 14.33137 14.33655 14.34091 14.34728 14.34948 14.35319 14.35428 14.35860 14.36626 14.36856 14.37374 14.37639 14.38155 14.39046 14.39858 14.40116 14.40538 14.42003 14.43361 14.43669 14.44666 14.54387 14.55105 14.55472 14.55802 14.56025 14.56424 14.57203 14.57504 14.57995 14.58754 14.59044 14.59725 14.60400 14.60797 14.71080 14.79824 14.90922 14.91961 14.92706 14.93221 14.93315 14.94188 14.94600 14.95218 14.95819 14.97242 14.97553 14.97637 14.97673 15.00705 49.85849 49.88403 49.89385 49.90212 49.90502 49.90996 49.91492 49.93216 49.93830 49.94474 49.96084 49.96930 49.97722 49.99627 50.02858 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 -0.733658 0.251182 0.389407 -0.912188 0.461148 -0.799653 0.272184 0.477809 0.530725 -0.643566 0.388438 -0.773572 0.421464 -0.506187 0.252179 0.362110 -0.795650 0.498019 0.554328 -0.611473 0.254532 0.354929 -0.638659 0.293147 0.586819 -0.739057 0.472275 0.279546 -0.682427 0.327428 0.360659 -0.650419 0.330650 0.354106 -0.833285 0.416693 0.435673 -0.693204 0.422580 0.264554 -0.669573 0.276262 0.270287 0.416178 0.462554 0.244708 1.00000 -3.5683 -0.5691 0.4467 3.6409 -19.8909 -40.2062 -91.5873 -10.1625 2.6377 5.0413 30.6706 10.3552 -41.0258 -10.1625 2.6377 5.0413 -55.7134 -11.2499 0.7529 -74.0383 90.7197 8.3947 -58.5291 6.4787 -13.3124 41.5468 -2187.9284 -1244.6156 -1290.8331 -372.5530 134.3089 -125.3792 18.5664 55.2555 51.0538 -270.3489 -859.8927 -384.7534 -159.5262 69.0061 -76.8674 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF80 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.599708 RMSD=6.776e-09 Dipole=0.0716346,0.9224142,1.0935712 Quadrupole=-1.1813198,9.2907548,-8.1094351,16.8972112,-9.2865943,19.5264805 PG=C01 [X(H31O15)] 0 -2.790780366 0.7562645457 1.1860450759 0 -0.0657866116 2.9756778288 4.3449823967 0 -1.5648665771 1.6180022501 0.0906245726 0 1.1943757059 2.6560247479 1.1952312549 0 0.7536335687 2.7469613019 2.0727572244 0 -1.3442388569 0.044474476 3.3566345029 0 -1.7071612821 -0.4170593095 4.1206786263 0 1.5933103588 3.5218429411 0.9709071996 0 -0.6083171469 -0.532776397 2.9924113275 0 -0.2276064233 2.5892345732 3.4794694529 0 -0.6257116593 1.7079574405 3.6190472851 0 -0.8685983188 1.9773689675 -0.4906756756 0 -0.1375154777 2.2843473745 0.0923765086 0 2.2576608536 5.0831807479 0.4479562537 0 3.064373492 5.5272518055 0.7288297487 0 -1.1725396392 -2.2054694759 -0.1332372763 0 -0.0799476664 0.5808841335 -2.4234873073 0 0.6856348861 0.0704907459 -2.0037651465 0 -0.7858538607 -0.1313797273 -2.6918046734 0 2.1959415654 -2.7899988059 -3.1121375781 0 2.8057719241 -2.68533959 -3.847802886 0 2.3195762779 -2.0406127159 -2.5025811567 0 -0.2556121279 -2.5444314217 -0.1297409726 0 -0.2433169017 -3.225971604 -0.827979377 0 -0.4545816558 1.186657674 -1.6660516337 0 2.5387620226 0.3388338122 1.1168944712 0 2.1522101151 1.2512616402 1.1658375182 0 3.4452136279 0.3921136821 1.4381675125 0 0.5952804963 -1.3586616718 2.3094717819 0 0.3920857624 -1.9970702068 1.6052143481 0 1.3521394123 -0.830024161 1.9963389851 0 -1.75008526 -1.2498727242 -2.9215572001 0 -2.3337848797 -1.3353308586 -2.1457562471 0 -1.3155612385 -2.1221038869 -3.0206457176 0 1.6514645571 -0.88276704 -1.1687161376 0 2.1374761803 -0.4334129207 -0.4434299327 0 1.0005970953 -1.4766577514 -0.7235415449 0 -2.8720566903 -1.5070439369 -0.3432975794 0 -2.9762516916 -0.6918783131 0.1974772037 0 -3.634830172 -2.0646806172 -0.1541883534 0 -0.3059499803 -3.6455954977 -2.7166741611 0 -0.542791146 -4.5007794523 -3.091115789 0 -3.5409168272 1.3241932019 1.3959164995 0 0.6205496738 -3.453469034 -3.0000338613 0 -2.3578485646 0.5177367107 2.0433094592 0 1.7844879758 5.7059742443 -0.1139204709