Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OH3O CONF125 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:-.998,.6948,-.7557;-1.4271,2.4662,3.6349;-.6528,3.765,.3607;2.5217,.799,-2.4804;2.3801,1.3886,-1.6816;-1.8532,-.7827,2.42;-.9801,-.9808,2.0024;3.0349,1.3117,-3.1107;-1.9908,-1.4319,3.1138;-1.5333,2.1213,2.7297;-1.674,1.1671,2.7977;-.3276,2.8897,.584;-.7242,2.6503,1.4731;2.9461,-.2231,1.2074;3.3141,-.6895,.4284;2.0317,-2.5624,-1.1604;-.4752,-2.3888,-2.8348;-1.4033,-2.4969,-2.4537;-.3028,-1.3748,-3.0604;3.5153,-1.3524,-1.221;3.2462,-.6008,-1.8009;4.3568,-1.6809,-1.5458;1.1404,-2.9145,-.9971;.8152,-2.4271,-.2156;.2082,-2.6731,-2.1081;.324,-1.0426,.9044;1.2029,-.7145,1.1791;-.0293,-.3951,.2537;-1.3454,3.0571,5.3167;-2.1214,3.4975,5.6689;-.5899,3.5336,5.6665;-.0786,.0297,-3.1994;-.4984,.4263,-2.4067;.8613,.2809,-3.1285;2.2718,2.1608,-.2825;1.4232,2.5081,.0411;2.6061,1.5736,.4096;-2.7783,-2.6183,-1.713;-3.0594,-1.9446,-1.0669;-3.5534,-2.8985,-2.2031;-3.306,-.5963,.1396;-4.1694,-.199,.2745;-1.9115,.4268,-.5486;-2.919,-.7508,1.0311;-.8486,1.5854,-.3605;3.5269,-.4059,1.9493; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521539/Gau-2836040.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521539/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF125/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 CONF125 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 2 3 4 4 4 4 5 6 6 6 7 10 10 12 12 12 14 14 14 15 16 16 17 17 17 18 19 20 20 23 23 24 26 26 29 29 32 32 35 35 38 38 39 41 41 41 28 33 43 45 10 29 12 5 8 21 34 35 7 9 44 26 11 13 13 36 45 15 27 46 20 20 23 18 19 25 38 32 21 22 24 25 26 27 28 30 31 33 34 36 37 39 40 41 42 43 44 1.7735 1.7458 0.9742 0.9857 0.9745 1.7844 0.96 1.003 0.961 1.7164 1.8561 1.6016 0.9879 0.9601 1.751 1.7058 0.967 1.5854 1.0025 1.8724 1.6926 0.9796 1.8114 0.9598 1.789 1.9155 0.9721 1.0091 1.053 1.0372 1.5665 1.4291 0.9868 0.96 0.9767 1.4703 1.8474 0.9776 0.9836 0.9593 0.9593 0.9807 0.9755 0.9724 0.9672 0.9748 0.9589 1.826 0.96 1.8615 0.9841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 28 28 28 33 33 43 5 5 5 8 8 21 7 7 9 6 2 2 11 3 3 3 13 13 36 15 15 27 14 20 18 18 19 15 15 15 16 16 21 16 16 24 23 7 7 7 24 24 27 14 2 2 30 19 19 33 1 4 5 5 36 18 18 39 39 39 39 42 42 43 1 6 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 7 10 10 10 12 12 12 12 12 12 14 14 14 15 16 17 17 17 20 20 20 20 20 20 23 23 23 24 26 26 26 26 26 26 27 29 29 29 32 32 32 33 34 35 35 35 38 38 38 41 41 41 41 41 41 43 44 33 43 45 43 45 45 8 21 34 21 34 34 9 44 44 26 11 13 13 13 36 45 36 45 45 27 46 46 20 23 19 25 25 16 21 22 21 22 22 24 25 25 26 24 27 28 27 28 28 26 30 31 31 33 34 34 32 32 36 37 37 39 40 40 42 43 44 43 44 44 41 41 106.7028 102.8313 104.138 115.2802 118.3452 107.787 106.5052 102.9226 108.4156 117.9899 113.4346 106.7524 107.2478 101.9081 119.8872 162.738 107.4435 124.2353 117.3393 106.8601 115.7875 117.9388 125.3369 100.9006 88.2215 102.7071 107.2575 122.8709 162.1293 160.7782 109.5534 108.182 107.8233 96.7655 103.2335 122.5025 106.7695 118.2641 107.5096 105.0109 113.2593 108.152 161.3698 128.3641 119.6246 97.3225 100.5356 100.8225 106.7265 163.886 117.4533 122.9774 105.9666 104.5757 113.3987 104.4513 161.6434 163.5718 121.464 107.9989 106.2744 120.8629 119.3759 107.9126 121.3261 93.4669 115.4442 119.8873 106.9328 97.2705 158.7827 163.9089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 10 4 10 17 17 4 17 1 12 38 1 10 4 10 17 17 4 17 1 12 38 1 2 5 13 18 19 21 25 28 36 39 45 2 5 13 18 19 21 25 28 36 39 45 29 35 12 38 32 20 23 26 35 41 12 29 35 12 38 32 20 23 26 35 41 12 46 1 14 1 2 2 1 2 17 4 4 46 1 14 1 2 2 1 2 17 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.7876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.705 181.5559 175.6935 173.2647 165.7373 172.8187 174.4425 170.4451 171.1049 175.6862 182.9645 171.3697 169.741 184.4605 178.9044 178.9361 180.2886 169.0555 182.254 182.381 194.5709 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 28 28 28 33 33 33 43 43 43 33 33 33 43 43 43 45 45 45 28 43 45 28 33 45 5 5 5 8 8 8 34 34 34 8 8 21 21 34 34 2 2 2 11 11 11 11 11 13 13 5 8 21 9 44 7 9 6 6 6 3 3 13 13 45 45 27 46 15 46 14 14 14 23 23 23 20 20 18 18 19 19 18 18 25 25 19 19 25 25 16 25 23 23 23 7 24 28 19 34 19 33 18 18 18 40 40 40 39 42 44 39 42 43 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 10 10 10 10 10 10 10 10 10 10 4 4 4 6 6 6 6 7 7 7 12 12 12 12 12 12 14 14 14 14 15 15 15 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 23 23 24 24 24 26 26 26 32 32 32 32 38 38 38 38 38 38 41 41 41 41 41 41 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 26 26 26 33 33 33 43 43 43 20 20 20 20 20 20 20 20 20 35 35 35 35 35 35 12 12 12 12 12 12 29 29 29 29 34 34 34 7 7 44 44 26 26 26 35 35 35 35 35 35 15 15 27 27 20 20 20 20 20 20 23 23 23 23 23 23 32 32 32 32 38 38 38 38 24 24 26 26 26 27 27 27 33 33 34 34 41 41 41 41 41 41 43 43 43 44 44 44 3 13 36 3 13 36 3 13 36 7 24 27 7 24 27 7 24 27 32 32 32 41 41 41 15 16 22 15 16 22 15 16 22 36 37 36 37 36 37 3 36 45 3 36 45 30 31 30 31 32 32 32 26 26 41 41 24 27 28 5 37 5 37 5 37 20 20 26 26 16 21 22 15 21 22 24 25 16 24 16 24 33 34 33 34 39 40 39 40 26 26 7 27 28 14 14 14 1 1 4 4 42 43 44 42 43 44 1 1 1 6 6 6 -179.7958 -62.9635 62.126 67.0807 -176.087 -50.9974 -74.1152 42.7171 167.8066 -152.3138 -22.6519 85.2572 -31.4739 98.188 -153.9029 79.6034 -150.7348 -42.8257 12.0029 -101.4588 128.8515 -11.2982 104.3953 -120.9414 3.8078 102.1161 -126.5331 119.7454 -141.9463 -10.5955 -108.1949 -9.8865 121.4642 113.4384 -125.1015 -123.3726 -1.9124 -12.1313 109.3289 -69.7853 76.7977 168.6316 148.6902 -64.7267 27.1072 -102.4556 122.1441 113.3857 -22.0146 -31.1095 -149.1879 79.1563 160.4562 33.6791 -41.7985 -159.8786 -102.1332 121.9452 7.9365 -93.2635 147.2746 125.7411 6.2791 25.9015 -93.5605 43.8076 174.5495 -18.4648 -138.9822 -65.2683 43.7803 164.8651 44.0348 -62.0174 176.7325 -29.581 88.2158 -160.7807 -46.5244 -44.5037 69.7525 39.4067 151.042 -75.9896 35.6458 -39.8416 99.4932 75.5076 -145.1576 56.3012 -64.9085 142.7802 -75.1775 34.3095 -177.0137 36.6828 -68.1095 42.5542 -76.8359 -89.9412 23.305 141.4446 13.8181 -84.4641 -1.0139 -128.6404 133.0774 -70.5556 159.9816 45.6528 93.5809 -128.114 -3.7853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1443.5395274506 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= 1.10D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 37 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00095 0.00105 0.00192 0.00225 0.00291 0.00348 0.00378 0.00426 0.00468 0.00527 0.00551 0.00629 0.00665 0.00674 0.00724 0.00757 0.00826 0.00903 0.00952 0.01083 0.01104 0.01268 0.01294 0.01603 0.01768 0.01915 0.01988 0.02363 0.02653 0.02918 0.02999 0.03177 0.03263 0.03545 0.03593 0.03629 0.03881 0.04101 0.04125 0.04241 0.04482 0.04535 0.04827 0.04863 0.04936 0.05008 0.05306 0.05321 0.05427 0.05481 0.05657 0.05785 0.05867 0.05959 0.06038 0.06195 0.06400 0.06524 0.06567 0.06697 0.06755 0.06899 0.06969 0.07128 0.07307 0.07394 0.07613 0.07767 0.07910 0.08315 0.08538 0.08928 0.09061 0.09314 0.09577 0.09848 0.10282 0.10937 0.11322 0.11470 0.11606 0.11924 0.12137 0.12487 0.12640 0.13100 0.13271 0.13753 0.14281 0.14985 0.15403 0.15726 0.16150 0.16375 0.16479 0.17810 0.18767 0.18959 0.23338 0.36342 0.39005 0.42684 0.43395 0.44158 0.44753 0.46242 0.47256 0.47834 0.47990 0.48963 0.49183 0.50017 0.50398 0.50576 0.51206 0.51931 0.52106 0.52509 0.52854 0.53749 0.55030 0.55289 0.55448 0.55468 0.55475 0.55535 0.55635 0.55643 0.55701 0.57696 1.41374 -3.86142154e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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1.89881 1.89228 1.85189 1.66645 1.82691 2.12342 1.89942 2.05592 1.87036 1.82872 1.99372 1.87956 2.85686 2.19204 2.09155 1.71596 1.74330 1.81753 1.86687 2.83708 2.18634 2.19710 1.85477 1.85774 2.02524 1.83710 2.85307 2.87085 2.22542 1.93901 1.87339 2.18903 2.17951 1.89375 2.08435 1.63407 2.01779 2.10334 1.86985 1.72340 2.74713 2.84049 3.15301 3.11537 3.06553 3.03533 3.01394 2.86210 3.00123 3.08885 2.95115 2.95566 3.03619 3.14788 2.94942 2.97114 3.20915 3.11287 3.09840 3.17002 2.92068 3.17374 3.17372 3.45472 -3.12637 -1.02301 1.02258 1.29647 -2.88335 -0.83776 -1.25086 0.85251 2.89810 -2.64247 -0.41714 1.47978 -0.51017 1.71516 -2.67110 1.44539 -2.61246 -0.71554 0.36714 -1.62542 2.36984 -0.19408 1.77377 -2.14210 0.00727 1.70511 -2.27262 2.05071 -2.53463 -0.22918 -1.86847 -0.17063 2.13483 1.80819 -2.18651 -2.27966 0.00882 -0.40135 1.88713 -0.64048 1.83933 -2.90523 2.48050 -1.32287 0.21576 -1.68070 1.82069 1.43912 -1.34268 -0.54275 -2.59335 1.33775 2.94428 0.68644 -0.52046 -2.62558 -1.95992 2.03976 0.03136 -1.63087 2.39145 2.28486 0.02399 0.57366 -1.68720 0.72724 3.10139 -0.26237 -2.45093 -1.11751 0.82186 2.93938 0.81764 -1.05951 3.09168 -0.50987 1.54273 -2.79706 -0.80933 -0.79901 1.18873 0.66174 2.66493 -1.33354 0.66965 -0.70581 2.21423 1.26058 -2.10257 0.98600 -1.14303 2.53068 -1.34001 0.58761 3.03407 0.56696 -1.32150 0.64805 -1.51097 -1.57705 0.47147 2.51556 0.29423 -1.44615 -0.42141 -2.64274 1.90006 -1.24321 2.81472 0.79207 1.43034 -2.48127 -0.28563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001648 0.000216 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.908840e-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 2 3 4 4 4 4 5 6 6 6 7 10 10 12 12 12 14 14 14 15 16 16 17 17 17 18 19 20 20 23 23 24 26 26 29 29 32 32 35 35 38 38 39 41 41 41 28 33 43 45 10 29 12 5 8 21 34 35 7 9 44 26 11 13 13 36 45 15 27 46 20 20 23 18 19 25 38 32 21 22 24 25 26 27 28 30 31 33 34 36 37 39 40 41 42 43 44 1.7899 1.7783 0.976 0.983 0.9745 1.8104 0.9628 0.9994 0.9638 1.7625 1.8473 1.6409 0.9891 0.9633 1.7734 1.7333 0.9708 1.6516 0.9955 1.8507 1.7576 0.981 1.8393 0.963 1.8304 1.8913 0.9755 1.0031 1.048 1.035 1.6037 1.4574 0.9872 0.9637 0.98 1.4952 1.8287 0.9781 0.9849 0.9629 0.9628 0.9812 0.978 0.9757 0.9709 0.978 0.9616 1.8205 0.9635 1.8736 0.9856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 28 28 28 33 33 43 5 5 5 8 8 21 7 7 9 6 2 2 11 3 3 3 13 13 36 15 15 27 14 20 18 18 19 15 15 15 16 16 21 16 16 24 23 7 7 7 24 24 27 14 2 2 30 19 19 33 1 4 5 5 36 18 18 39 39 39 39 42 42 43 1 6 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 7 10 10 10 12 12 12 12 12 12 14 14 14 15 16 17 17 17 20 20 20 20 20 20 23 23 23 24 26 26 26 26 26 26 27 29 29 29 32 32 32 33 34 35 35 35 38 38 38 41 41 41 41 41 41 43 44 33 43 45 43 45 45 8 21 34 21 34 34 9 44 44 26 11 13 13 13 36 45 36 45 45 27 46 46 20 23 19 25 25 16 21 22 21 22 22 24 25 25 26 24 27 28 27 28 28 26 30 31 31 33 34 34 32 32 36 37 37 39 40 40 42 43 44 43 44 44 41 41 102.3027 104.8522 105.2221 117.511 117.7727 107.4894 106.8626 102.5111 104.9401 119.9276 115.7024 105.1761 107.4048 103.9967 120.9911 160.2554 108.1554 128.0128 123.8282 107.382 118.721 124.3414 117.7481 100.3326 86.662 105.2781 107.4754 125.6664 159.0934 162.1988 108.7932 108.4174 106.1017 95.4732 104.6784 121.6668 108.8261 117.7959 107.1647 104.7787 114.2343 107.6894 163.6818 125.5882 119.8366 98.3199 99.886 104.1362 106.9674 162.5511 125.2589 125.8868 106.2716 106.4419 116.041 105.2587 163.4769 164.4751 127.5066 111.0924 107.3392 125.4244 124.8796 108.5011 119.4221 93.6286 115.6069 120.5164 107.1347 98.7435 157.398 162.7471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 10 4 10 17 17 4 17 1 12 38 1 10 4 10 17 17 4 17 1 12 38 2 5 13 18 19 21 25 28 36 39 45 2 5 13 18 19 21 25 28 36 39 29 35 12 38 32 20 23 26 35 41 12 29 35 12 38 32 20 23 26 35 41 46 1 14 1 2 2 1 2 17 4 4 46 1 14 1 2 2 1 2 17 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.6645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.5061 175.6535 173.9112 172.6878 163.9849 171.9551 176.9787 169.0905 169.3488 173.9663 180.3549 169.0014 170.2354 183.8714 178.3538 177.5291 181.631 167.3409 181.8321 181.8418 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 28 28 28 33 33 33 43 43 43 33 33 33 43 43 43 45 45 45 28 43 45 28 33 45 5 5 5 8 8 8 34 34 34 8 8 21 21 34 34 2 2 2 11 11 11 11 11 13 13 5 8 21 9 44 7 9 6 6 6 3 3 13 13 45 45 27 46 15 46 14 14 14 23 23 23 20 20 18 18 19 19 18 18 25 25 19 19 25 25 16 25 23 23 23 7 24 28 19 34 19 33 18 18 18 40 40 40 39 42 44 39 42 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 10 10 10 10 10 10 10 10 10 10 4 4 4 6 6 6 6 7 7 7 12 12 12 12 12 12 14 14 14 14 15 15 15 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 23 23 24 24 24 26 26 26 32 32 32 32 38 38 38 38 38 38 41 41 41 41 41 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 26 26 26 33 33 33 43 43 43 20 20 20 20 20 20 20 20 20 35 35 35 35 35 35 12 12 12 12 12 12 29 29 29 29 34 34 34 7 7 44 44 26 26 26 35 35 35 35 35 35 15 15 27 27 20 20 20 20 20 20 23 23 23 23 23 23 32 32 32 32 38 38 38 38 24 24 26 26 26 27 27 27 33 33 34 34 41 41 41 41 41 41 43 43 43 44 44 3 13 36 3 13 36 3 13 36 7 24 27 7 24 27 7 24 27 32 32 32 41 41 41 15 16 22 15 16 22 15 16 22 36 37 36 37 36 37 3 36 45 3 36 45 30 31 30 31 32 32 32 26 26 41 41 24 27 28 5 37 5 37 5 37 20 20 26 26 16 21 22 15 21 22 24 25 16 24 16 24 33 34 33 34 39 40 39 40 26 26 7 27 28 14 14 14 1 1 4 4 42 43 44 42 43 44 1 1 1 6 6 -179.1281 -58.6271 58.5875 74.2874 -165.2116 -47.997 -71.6695 48.8315 166.0461 -151.3975 -23.9019 84.7876 -29.223 98.2726 -153.0378 82.8222 -149.6822 -40.9927 21.0582 -93.1078 135.8026 -11.1395 101.6073 -122.7541 0.4175 97.6894 -130.2176 117.4898 -145.2383 -13.1453 -107.0572 -9.7854 122.3077 103.6114 -125.2672 -130.6048 0.5166 -22.989 108.1324 -36.7651 105.3267 -166.5174 142.1605 -75.7477 12.4081 -96.3109 104.3295 82.5303 -76.8293 -31.0764 -148.5682 76.6629 168.6879 39.3227 -29.7987 -150.4179 -112.289 116.8801 1.8007 -93.4526 137.0113 130.8922 1.356 32.8566 -96.6795 41.6653 177.6926 -15.0316 -140.4268 -64.0279 47.0852 168.4182 46.8477 -60.7066 177.1396 -29.2101 88.395 -160.2502 -46.3608 -45.7743 68.1151 37.9165 152.6952 -76.4008 38.3779 -40.4275 126.8906 72.2321 -120.4497 56.4575 -65.529 145.0266 -76.751 33.6977 173.839 32.4913 -75.7105 37.1089 -86.5993 -90.3756 27.0004 144.1287 16.8497 -82.8686 -24.1594 -151.4384 108.8433 -71.2083 161.2926 45.4013 81.9357 -142.1906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0474840134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.998,.6948,-.7557;-1.4271,2.4662,3.6349;-.6528,3.765,.3607;2.5217,.7989,-2.4805;2.3801,1.3886,-1.6816;-1.8532,-.7827,2.42;-.9801,-.9808,2.0024;3.0349,1.3117,-3.1107;-1.9908,-1.4319,3.1138;-1.5333,2.1213,2.7297;-1.674,1.1671,2.7977;-.3276,2.8897,.584;-.7242,2.6503,1.4731;2.9461,-.2231,1.2074;3.3141,-.6895,.4284;2.0317,-2.5624,-1.1604;-.4752,-2.3888,-2.8348;-1.4033,-2.4969,-2.4537;-.3028,-1.3748,-3.0604;3.5153,-1.3524,-1.221;3.2462,-.6008,-1.8009;4.3568,-1.6809,-1.5458;1.1404,-2.9145,-.9971;.8152,-2.4271,-.2156;.2082,-2.6731,-2.1081;.3239,-1.0426,.9044;1.2029,-.7144,1.1791;-.0293,-.3951,.2538;-1.3454,3.0571,5.3167;-2.1213,3.4975,5.6689;-.5899,3.5336,5.6665;-.0786,.0298,-3.1994;-.4984,.4263,-2.4067;.8613,.2809,-3.1285;2.2718,2.1608,-.2825;1.4232,2.5081,.0411;2.6061,1.5736,.4096;-2.7783,-2.6182,-1.713;-3.0594,-1.9446,-1.0669;-3.5534,-2.8985,-2.203;-3.306,-.5963,.1395;-4.1694,-.199,.2745;-1.9114,.4268,-.5486;-2.919,-.7508,1.0311;-.8486,1.5854,-.3605;3.5269,-.406,1.9493; 0.000000 4.753849 0.000000 3.284999 3.606556 0.000000 3.920955 7.467971 5.191012 0.000000 3.570741 6.627310 4.360784 1.002970 0.000000 3.605427 3.494684 5.134502 6.756845 6.281522 0.000000 3.227263 3.840146 5.032416 5.960378 5.520568 0.987851 0.000000 4.710741 8.169824 5.627456 0.960987 1.573882 7.672539 6.893451 0.000000 4.525622 3.972961 6.031385 7.525572 7.074949 0.960093 1.568456 8.457461 0.000000 3.803830 0.974496 3.014830 6.733285 5.942287 2.937957 3.233926 7.458832 3.603097 0.000000 3.647767 1.565116 3.705539 6.752603 6.045507 1.994085 2.393188 7.556674 2.637235 0.966959 0.000000 2.657372 3.270525 0.960049 4.677701 3.836419 4.380026 4.173569 5.239069 5.276573 2.578370 3.111343 0.000000 2.977628 2.280674 1.576409 5.440045 4.602255 3.735870 3.678436 6.077358 4.578279 1.585392 2.203763 1.002530 0.000000 4.500299 5.678971 5.438215 3.850333 3.356192 4.981655 4.076959 4.583589 5.428504 5.280078 5.080071 4.560266 4.668932 0.000000 4.681160 6.536016 5.965198 3.362321 3.105313 5.538589 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0.3200392 0.2108462 0.1664364 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= 519 519 519 519 519 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= 1.07D-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= 518 517 518 518 518 MxSgAt= 46 MxSgA2= 46. 1 2.17210911e+00 -4.82073655e-01 3.22257868e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 0.000824950 -0.002075938 -0.001060834 -0.000110108 0.000577222 0.002327153 -0.000804719 0.003282066 -0.000366250 -0.001814779 -0.001886560 -0.000421949 0.000514851 0.000888674 -0.000500601 -0.001077048 0.003399426 -0.001575577 0.001956550 -0.001189156 0.000274585 0.001630317 0.001717739 -0.002160807 -0.000606260 -0.001921385 0.002699844 0.000200733 0.000499980 -0.000716779 -0.001231348 -0.004576670 0.000454713 0.002719186 -0.000997635 -0.001357298 -0.000228329 0.001120295 -0.000630673 -0.003169377 0.002674181 -0.001182743 0.001996715 -0.001801995 -0.001464269 0.002979510 0.000901100 0.000383028 -0.001170867 -0.001891735 -0.000703141 0.002102832 0.000156291 -0.000965246 -0.000204948 -0.001678457 0.000388756 -0.003538668 -0.001574683 0.002443716 0.000461594 0.001363931 -0.001876426 0.003149789 -0.001210956 -0.001120359 0.000084454 -0.002290393 -0.000064079 -0.000244409 0.001144189 0.002073812 -0.001349753 0.000550517 -0.001521604 -0.000881984 -0.001717153 -0.000419736 0.001653875 0.000707057 0.000602121 -0.000165703 0.001682019 -0.000856050 0.000278317 -0.002625088 -0.003443319 -0.003575185 0.001661710 0.002082015 0.003338679 0.001564708 0.001893738 -0.000347519 0.000487174 -0.002127447 -0.000092553 0.000937304 0.001295452 0.002005743 0.001173387 -0.000011639 0.000249143 0.000202022 -0.001688694 -0.002695432 0.001550569 0.001807479 0.001063728 -0.002202791 0.003403149 0.002147003 -0.000240004 -0.000405260 -0.001753269 0.002074883 0.002285662 -0.003193271 -0.001723374 -0.001181340 0.003011689 -0.001089001 -0.003007518 -0.003309682 0.001192586 0.000323652 -0.002399992 0.000148454 0.000404539 -0.000250092 0.000210958 0.002541403 -0.000286859 0.001045644 0.000412243 0.002132496 -0.000221108 0.002732580 0.004576670 0.001741475 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.55664482016 -1147.55664509255 -0.000000272390 -1147.55664509356 -0.000000001005 -1147.55664509555 -0.000000001990 -1147.55664509583 -0.000000000284 -1147.55664510 5 1.143861655310e+03 -5.571636154452e+03 1.842923220843e+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) PT40121S Tue Nov 5 11:23:07 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 -0.826069 0.475259 0.303483 -0.746870 0.412812 -0.691806 0.375950 0.314920 0.316044 -0.778866 0.356792 -0.793017 0.456033 -0.713436 0.362363 0.353052 -0.635234 0.456404 0.449526 -0.715774 0.381555 0.333000 -0.624845 0.331588 0.475298 -0.792043 0.420785 0.399901 -0.594213 0.292209 0.294794 -0.566443 0.313318 0.348299 -0.648156 0.396682 0.323265 -0.685964 0.406820 0.310875 -0.715355 0.315209 0.383451 0.382238 0.457308 0.328860 1.00000 -19.27369 -19.26046 -19.25720 -19.25631 -19.25455 -19.24852 -19.24715 -19.24614 -19.24159 -19.24109 -19.24017 -19.23220 -19.22909 -19.22167 -19.21663 -1.18196 -1.15541 -1.15266 -1.14339 -1.14050 -1.13895 -1.13788 -1.13380 -1.13170 -1.12959 -1.12489 -1.11494 -1.11307 -1.10685 -1.10122 -0.68560 -0.68130 -0.67840 -0.67477 -0.66925 -0.66617 -0.66348 -0.66217 -0.65819 -0.65702 -0.65279 -0.65087 -0.64427 -0.64219 -0.63781 -0.63734 -0.56322 -0.55704 -0.55431 -0.54665 -0.53915 -0.53211 -0.52660 -0.52089 -0.51409 -0.50715 -0.50101 -0.49788 -0.49049 -0.48188 -0.47216 -0.45781 -0.45689 -0.45318 -0.45024 -0.44698 -0.44415 -0.44221 -0.44091 -0.43978 -0.43756 -0.42896 -0.42864 -0.42132 -0.41512 -0.11789 -0.09864 -0.08660 -0.07396 -0.07135 -0.06444 -0.05496 -0.05092 -0.03767 -0.01892 -0.01476 -0.01210 -0.00456 0.00052 0.00501 0.00794 0.01096 0.01750 0.02045 0.02370 0.02553 0.02942 0.03411 0.03898 0.04747 0.05526 0.05730 0.05927 0.06214 0.07028 0.07101 0.07768 0.07906 0.07971 0.08368 0.09275 0.09526 0.09807 0.10254 0.10497 0.10999 0.11458 0.11655 0.12198 0.12574 0.13023 0.13218 0.13417 0.13960 0.14307 0.14420 0.14636 0.15062 0.15594 0.15663 0.15702 0.15997 0.16437 0.16666 0.16989 0.17232 0.17733 0.18117 0.18509 0.19089 0.19315 0.19678 0.20295 0.20550 0.21063 0.21469 0.21912 0.22799 0.24211 0.24479 0.25666 0.25867 0.27045 0.29182 0.30939 0.31925 0.32777 0.32807 0.33631 0.34226 0.34868 0.35626 0.36010 0.37974 0.38477 0.40069 0.40828 0.40877 0.41460 0.41959 0.43126 0.43418 0.43618 0.44337 0.44733 0.46338 0.46433 0.46506 0.47379 0.47957 0.49070 0.49277 0.50122 0.51088 0.51418 0.51987 0.52538 0.53730 0.54328 0.55900 0.56792 0.57726 0.57984 0.59002 0.61236 0.61938 0.64158 0.80211 0.81254 0.82180 0.82679 0.84043 0.85251 0.86279 0.86851 0.87846 0.88184 0.88739 0.88948 0.89653 0.89810 0.90651 0.91012 0.91916 0.92135 0.92716 0.92982 0.93301 0.93686 0.94500 0.94978 0.95245 0.95912 0.96265 0.96868 0.97011 0.98420 0.98855 0.99154 0.99657 1.00104 1.00347 1.00684 1.01643 1.02534 1.04110 1.04927 1.05376 1.06665 1.07765 1.08745 1.10458 1.12240 1.12834 1.13357 1.14316 1.15274 1.16052 1.16705 1.17235 1.17955 1.19147 1.19959 1.20263 1.21083 1.21443 1.21975 1.22688 1.24607 1.24861 1.25475 1.26395 1.27169 1.27584 1.27902 1.28782 1.29676 1.30649 1.31368 1.32032 1.33600 1.34052 1.34545 1.35763 1.36674 1.37087 1.38200 1.38825 1.40161 1.40333 1.41281 1.42230 1.42688 1.42915 1.45128 1.45291 1.46420 1.46783 1.47675 1.49021 1.49444 1.50717 1.51278 1.51905 1.53016 1.54232 1.55395 1.56380 1.57136 1.57840 1.59210 1.60039 1.60389 1.62262 1.63915 1.65021 1.66024 1.67628 1.68498 1.69766 1.70338 1.70878 1.73280 1.74503 1.75058 1.76878 1.80104 1.81831 1.86321 1.90428 1.91455 1.91714 1.92289 1.92590 1.92988 1.93179 1.97768 2.05274 2.08035 2.10682 2.11853 2.13088 2.13378 2.15021 2.15844 2.17051 2.17528 2.18392 2.20470 2.21390 2.21450 2.22609 2.24485 2.25714 2.26280 2.26895 2.29754 2.30454 2.32830 2.33836 2.35677 2.38023 2.39765 2.41520 2.43015 2.43503 2.43757 2.44176 2.46099 2.49117 2.49580 2.53131 2.53877 2.55692 2.56627 2.58448 2.60080 2.62115 2.62787 2.63365 2.65366 2.65826 2.67862 2.69946 2.71017 2.72498 2.74167 2.74841 2.76057 2.80318 2.80975 2.93512 2.95197 2.96471 2.96727 2.97004 2.97517 2.97642 2.97931 2.98746 2.99325 3.00967 3.01788 3.02174 3.02283 3.02618 3.03244 3.03588 3.03880 3.04117 3.05618 3.06396 3.06907 3.08209 3.09250 3.09503 3.10667 3.12065 3.12844 3.17066 3.17625 3.18640 3.18968 3.19989 3.20100 3.20236 3.21150 3.21467 3.21586 3.21854 3.22766 3.23465 3.23982 3.25603 3.26858 3.49253 3.57135 3.57808 3.58221 3.58892 3.59576 3.60140 3.61306 3.61424 3.62929 3.64043 3.65131 3.66965 3.67260 3.68152 3.74712 3.74994 3.77852 3.78278 3.78361 3.79302 3.79926 3.80213 3.80607 3.81935 3.82758 3.84222 3.84922 3.85643 3.86470 3.87701 4.82289 4.83833 4.87273 4.87935 4.88708 4.90159 4.90494 4.91509 4.92194 4.93200 4.93484 4.94814 5.01141 5.03777 5.09821 5.23673 5.25398 5.26069 5.26796 5.28237 5.30244 5.30683 5.33847 5.35328 5.36372 5.36789 5.39144 5.39941 5.42810 5.50322 5.52710 5.53129 5.53315 5.53457 5.56278 5.56758 5.57682 5.58755 5.59643 5.60138 5.62206 5.64606 5.66163 5.66928 5.69905 49.74020 49.75892 49.76243 49.78387 49.78810 49.79289 49.80014 49.80331 49.80739 49.82600 49.83342 49.84535 49.85210 49.85834 49.86575 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 -0.788263 0.506185 0.312398 -0.745646 0.417896 -0.677815 0.364680 0.317371 0.314617 -0.818462 0.357942 -0.780862 0.454170 -0.704168 0.350996 0.352357 -0.623676 0.470764 0.444425 -0.705479 0.373060 0.331780 -0.628136 0.333736 0.475348 -0.775309 0.411127 0.394909 -0.616231 0.298175 0.300006 -0.594478 0.328002 0.358185 -0.687680 0.405610 0.335750 -0.719689 0.410817 0.328755 -0.712114 0.316578 0.380409 0.378117 0.418094 0.335751 1.00000 2.25683813e+00 -2.92363304e-01 5.89374465e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7363 -0.7431 1.4980 5.9751 -20.1761 -45.5538 -80.6992 12.6861 0.2362 -7.2156 28.6336 3.2559 -31.8895 12.6861 0.2362 -7.2156 373.5429 98.4549 4.7161 -30.3959 -110.8100 19.9110 39.6221 -45.0117 24.4177 -0.6337 -932.1254 -1585.6917 -985.4514 -122.9740 65.4272 73.4481 -165.7333 -10.7542 9.3198 -691.0977 -769.0912 -430.3552 -60.3646 12.7623 97.9567 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.5566451 8.89E-9 5.49E-6 11.6134444,-15.3750638,3.7616194,-2.8018824,-13.2618938,15.8720073 C01 [X(H31O15)] -0.4038019 0.8063441 2.1709238 -0.000000969 0.000007472 -0.000002142 -0.000002635 -0.000001951 0.000000060 0.000001357 -0.000001088 0.000001113 0.000000159 0.000008981 -0.000001775 -0.000008919 -0.000000649 -0.000006663 0.000003410 0.000004102 0.000003417 -0.000003399 0.000002022 -0.000011573 -0.000001906 -0.000006029 -0.000004530 0.000000521 0.000001751 0.000002627 0.000000465 -0.000009754 -0.000002041 -0.000002773 0.000004743 0.000007405 -0.000003245 0.000007320 0.000002825 0.000005380 -0.000002681 -0.000007893 0.000000315 0.000016024 -0.000002462 0.000004085 -0.000007512 -0.000009642 0.000003184 -0.000007657 -0.000002240 0.000003152 0.000007861 0.000006489 0.000000734 -0.000001181 -0.000000019 -0.000003056 -0.000006429 0.000000723 0.000002398 0.000003629 0.000006351 -0.000001786 -0.000003017 0.000006055 -0.000001532 -0.000000267 -0.000002762 -0.000013771 -0.000001474 -0.000008515 0.000007938 0.000013736 0.000009084 0.000004286 -0.000001581 -0.000003944 0.000001234 -0.000014521 0.000010650 0.000001150 0.000000624 -0.000000173 -0.000005885 0.000000110 -0.000002816 -0.000000169 0.000001669 0.000000483 -0.000000115 0.000000240 0.000000094 0.000000631 -0.000001480 0.000000808 -0.000003887 -0.000005266 -0.000008666 0.000000911 0.000007723 -0.000001266 0.000004154 0.000009343 0.000018571 0.000009984 -0.000008212 0.000005011 -0.000002062 -0.000002054 -0.000001155 -0.000005514 0.000001832 0.000005276 0.000000180 -0.000000683 -0.000002199 -0.000000575 0.000001803 0.000002366 0.000001465 0.000001136 -0.000000792 -0.000003356 -0.000001323 0.000008415 0.000002834 0.000005033 -0.000004015 -0.000003088 -0.000012450 -0.000002039 0.000007310 -0.000010340 -0.000004737 0.000002028 0.000002181 -0.000006539 -0.000000626 -0.000001734 0.000002773 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:-1.0552,.7667,-.7809;-1.3246,2.3773,3.6965;-.579,3.9281,.4255;2.5918,.7912,-2.5815;2.4211,1.3666,-1.7824;-1.8675,-.7886,2.4117;-.9952,-.9949,1.9935;3.0928,1.3249,-3.2084;-2.0084,-1.4305,3.116;-1.2132,1.9931,2.8079;-1.5197,1.0724,2.8358;-.3183,3.0091,.5457;-.6301,2.7272,1.4481;2.9883,-.2196,1.1758;3.3806,-.7055,.4192;2.0525,-2.5465,-1.1411;-.4772,-2.4488,-2.8396;-1.4037,-2.5265,-2.4629;-.2871,-1.4429,-3.0637;3.5481,-1.3957,-1.2677;3.3227,-.6454,-1.8685;4.3787,-1.7709,-1.5807;1.1558,-2.8884,-.9661;.8271,-2.3539,-.2133;.199,-2.7111,-2.1013;.3205,-.967,.8655;1.1995,-.6466,1.1509;-.0411,-.2964,.2414;-1.5542,3.0891,5.3452;-2.3108,3.616,5.6226;-.8589,3.2548,5.9902;-.0221,-.0151,-3.1876;-.4468,.4143,-2.4143;.9177,.2523,-3.1466;2.1873,2.0569,-.3122;1.378,2.4897,.0189;2.5221,1.4866,.3988;-2.8152,-2.5473,-1.7021;-3.1173,-1.8846,-1.0494;-3.5655,-3.0954,-1.9499;-3.3602,-.5283,.1404;-4.2402,-.1541,.2583;-1.9738,.5081,-.5765;-2.9856,-.6783,1.0396;-.9177,1.6732,-.4266;3.581,-.3274,1.9272; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OH3O CONF125 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:-1.0552,.7667,-.7809;-1.3246,2.3773,3.6965;-.579,3.9281,.4255;2.5918,.7912,-2.5815;2.4211,1.3666,-1.7824;-1.8675,-.7886,2.4117;-.9952,-.9949,1.9935;3.0928,1.3249,-3.2084;-2.0084,-1.4305,3.116;-1.2132,1.9931,2.8079;-1.5197,1.0724,2.8358;-.3183,3.0091,.5457;-.6301,2.7272,1.4481;2.9883,-.2196,1.1758;3.3806,-.7055,.4192;2.0525,-2.5465,-1.1411;-.4772,-2.4488,-2.8396;-1.4037,-2.5265,-2.4629;-.2871,-1.4429,-3.0637;3.5481,-1.3957,-1.2677;3.3227,-.6454,-1.8685;4.3787,-1.7709,-1.5807;1.1558,-2.8884,-.9661;.8271,-2.3539,-.2133;.199,-2.7111,-2.1013;.3205,-.967,.8655;1.1995,-.6466,1.1509;-.0411,-.2964,.2414;-1.5542,3.0891,5.3452;-2.3108,3.616,5.6226;-.8589,3.2548,5.9902;-.0221,-.0151,-3.1876;-.4468,.4143,-2.4144;.9177,.2523,-3.1466;2.1873,2.0569,-.3122;1.378,2.4897,.0189;2.5221,1.4866,.3988;-2.8152,-2.5473,-1.7021;-3.1173,-1.8846,-1.0494;-3.5655,-3.0954,-1.9499;-3.3602,-.5283,.1404;-4.2402,-.1541,.2583;-1.9738,.5081,-.5765;-2.9856,-.6783,1.0396;-.9177,1.6732,-.4266;3.581,-.3274,1.9272; Optimization 14H2OH3O CONF125 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/CONF125/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 2 3 4 4 4 4 5 6 6 6 7 10 10 12 12 12 14 14 14 15 16 16 17 17 17 18 19 20 20 23 23 24 26 26 29 29 32 32 35 35 38 38 39 41 41 41 28 33 43 45 10 29 12 5 8 21 34 35 7 9 44 26 11 13 13 36 45 15 27 46 20 20 23 18 19 25 38 32 21 22 24 25 26 27 28 30 31 33 34 36 37 39 40 41 42 43 44 1.7899 1.7783 0.976 0.983 0.9745 1.8104 0.9628 0.9994 0.9638 1.7625 1.8473 1.6409 0.9891 0.9633 1.7734 1.7333 0.9708 1.6516 0.9955 1.8507 1.7576 0.981 1.8393 0.963 1.8304 1.8913 0.9755 1.0031 1.048 1.035 1.6037 1.4574 0.9872 0.9637 0.98 1.4952 1.8287 0.9781 0.9849 0.9629 0.9628 0.9812 0.978 0.9757 0.9709 0.978 0.9616 1.8205 0.9635 1.8736 0.9856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 28 28 28 33 33 43 5 5 5 8 8 21 7 7 9 6 2 2 11 3 3 3 13 13 36 15 15 27 14 20 18 18 19 15 15 15 16 16 21 16 16 24 23 7 7 7 24 24 27 14 2 2 30 19 19 33 1 4 5 5 36 18 18 39 39 39 39 42 42 43 1 6 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 7 10 10 10 12 12 12 12 12 12 14 14 14 15 16 17 17 17 20 20 20 20 20 20 23 23 23 24 26 26 26 26 26 26 27 29 29 29 32 32 32 33 34 35 35 35 38 38 38 41 41 41 41 41 41 43 44 33 43 45 43 45 45 8 21 34 21 34 34 9 44 44 26 11 13 13 13 36 45 36 45 45 27 46 46 20 23 19 25 25 16 21 22 21 22 22 24 25 25 26 24 27 28 27 28 28 26 30 31 31 33 34 34 32 32 36 37 37 39 40 40 42 43 44 43 44 44 41 41 102.3027 104.8522 105.2221 117.511 117.7727 107.4894 106.8626 102.5111 104.9401 119.9276 115.7024 105.1761 107.4048 103.9967 120.9911 160.2554 108.1554 128.0128 123.8282 107.382 118.721 124.3414 117.7481 100.3326 86.662 105.2781 107.4754 125.6664 159.0934 162.1988 108.7932 108.4174 106.1017 95.4732 104.6784 121.6668 108.8261 117.7959 107.1647 104.7787 114.2343 107.6894 163.6818 125.5882 119.8366 98.3199 99.886 104.1362 106.9674 162.5511 125.2589 125.8868 106.2716 106.4419 116.041 105.2587 163.4769 164.4751 127.5066 111.0924 107.3392 125.4244 124.8796 108.5011 119.4221 93.6286 115.6069 120.5164 107.1347 98.7435 157.398 162.7471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 10 4 10 17 17 4 17 1 12 38 1 10 4 10 17 17 4 17 1 12 38 1 2 5 13 18 19 21 25 28 36 39 45 2 5 13 18 19 21 25 28 36 39 45 29 35 12 38 32 20 23 26 35 41 12 29 35 12 38 32 20 23 26 35 41 12 46 1 14 1 2 2 1 2 17 4 4 46 1 14 1 2 2 1 2 17 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.6645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5061 175.6535 173.9112 172.6878 163.9849 171.9551 176.9787 169.0905 169.3488 173.9663 180.3549 169.0014 170.2354 183.8714 178.3538 177.5291 181.631 167.3409 181.8321 181.8418 197.9478 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 28 28 28 33 33 33 43 43 43 33 33 33 43 43 43 45 45 45 28 43 45 28 33 45 5 5 5 8 8 8 34 34 34 8 8 21 21 34 34 2 2 2 11 11 11 11 11 13 13 5 8 21 9 44 7 9 6 6 6 3 3 13 13 45 45 27 46 15 46 14 14 14 23 23 23 20 20 18 18 19 19 18 18 25 25 19 19 25 25 16 25 23 23 23 7 24 28 19 34 19 33 18 18 18 40 40 40 39 42 44 39 42 43 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 10 10 10 10 10 10 10 10 10 10 4 4 4 6 6 6 6 7 7 7 12 12 12 12 12 12 14 14 14 14 15 15 15 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 23 23 24 24 24 26 26 26 32 32 32 32 38 38 38 38 38 38 41 41 41 41 41 41 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 26 26 26 33 33 33 43 43 43 20 20 20 20 20 20 20 20 20 35 35 35 35 35 35 12 12 12 12 12 12 29 29 29 29 34 34 34 7 7 44 44 26 26 26 35 35 35 35 35 35 15 15 27 27 20 20 20 20 20 20 23 23 23 23 23 23 32 32 32 32 38 38 38 38 24 24 26 26 26 27 27 27 33 33 34 34 41 41 41 41 41 41 43 43 43 44 44 44 3 13 36 3 13 36 3 13 36 7 24 27 7 24 27 7 24 27 32 32 32 41 41 41 15 16 22 15 16 22 15 16 22 36 37 36 37 36 37 3 36 45 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145.0266 -76.751 33.6977 173.839 32.4913 -75.7105 37.1089 -86.5993 -90.3756 27.0004 144.1287 16.8497 -82.8686 -24.1594 -151.4384 108.8433 -71.2083 161.2926 45.4013 81.9357 -142.1906 -16.3852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00032 0.00034 0.00037 0.00042 0.00044 0.00045 0.00054 0.00058 0.00068 0.00072 0.00075 0.00087 0.00126 0.00138 0.00200 0.00205 0.00239 0.00303 0.00329 0.00390 0.00393 0.00441 0.00453 0.00559 0.00571 0.00598 0.00626 0.00659 0.00692 0.00705 0.00766 0.00797 0.00818 0.00861 0.00895 0.00912 0.00925 0.00942 0.00967 0.00999 0.01082 0.01111 0.01156 0.01199 0.01245 0.01249 0.01287 0.01321 0.01358 0.01399 0.01420 0.01433 0.01490 0.01514 0.01550 0.01572 0.01628 0.01672 0.01692 0.01754 0.01765 0.01846 0.01924 0.01957 0.01979 0.02038 0.02134 0.02188 0.02242 0.02348 0.02403 0.02448 0.02536 0.02598 0.02862 0.02933 0.03015 0.03625 0.03701 0.03913 0.04076 0.04208 0.04458 0.04568 0.04744 0.05156 0.05454 0.05945 0.06158 0.06186 0.06799 0.08014 0.08162 0.08573 0.08864 0.10174 0.11107 0.11324 0.15116 0.28665 0.31179 0.33424 0.36975 0.38066 0.39997 0.40653 0.41866 0.42929 0.43640 0.43699 0.44324 0.45359 0.45948 0.46027 0.47024 0.47379 0.48010 0.48767 0.48866 0.49319 0.49603 0.53386 0.53472 0.53523 0.53539 0.53590 0.53742 0.53775 0.54127 0.54259 0.58835 Angle between quadratic step and forces= 77.34 degrees. 1 2 3 0.00088050 0.00000172 0.00000000 0.00000129 0.00000052 0.00000052 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 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 3.38237 3.36053 1.84428 1.85766 1.84151 3.42117 1.81935 1.88860 1.82133 3.33073 3.49081 3.10087 1.86909 1.82038 3.35123 3.27550 1.83463 3.12105 1.88128 3.49725 3.32142 1.85383 3.47575 1.81985 3.45887 3.57411 1.84344 1.89566 1.98039 1.95578 3.03053 2.75415 1.86552 1.82106 1.85190 2.82552 3.45568 1.84838 1.86117 1.81956 1.81943 1.85414 1.84811 1.84371 1.83476 1.84806 1.81709 3.44017 1.82074 3.54050 1.86247 1.78552 1.83002 1.83647 2.05095 2.05552 1.87604 1.86510 1.78916 1.83155 2.09313 2.01939 1.83567 1.87457 1.81508 2.11169 2.79698 1.88767 2.23425 2.16121 1.87417 2.07207 2.17017 2.05509 1.75113 1.51254 1.83745 1.87580 2.19329 2.77670 2.83090 1.89880 1.89224 1.85182 1.66632 1.82698 2.12349 1.89937 2.05593 1.87038 1.82873 1.99376 1.87953 2.85679 2.19193 2.09154 1.71601 1.74334 1.81752 1.86693 2.83705 2.18618 2.19714 1.85479 1.85776 2.02530 1.83711 2.85321 2.87063 2.22541 1.93893 1.87342 2.18907 2.17956 1.89370 2.08431 1.63413 2.01772 2.10341 1.86985 1.72340 2.74711 2.84047 3.15319 3.11552 3.06573 3.03532 3.01397 2.86208 3.00118 3.08886 2.95119 2.95569 3.03629 3.14779 2.94963 2.97117 3.20916 3.11286 3.09847 3.17006 2.92065 3.17357 3.17374 3.45484 -3.12638 -1.02324 1.02254 1.29656 -2.88349 -0.83771 -1.25087 0.85227 2.89805 -2.64238 -0.41717 1.47982 -0.51004 1.71518 -2.67101 1.44552 -2.61245 -0.71546 0.36753 -1.62504 2.37020 -0.19442 1.77338 -2.14246 0.00729 1.70500 -2.27273 2.05058 -2.53489 -0.22943 -1.86850 -0.17079 2.13467 1.80836 -2.18633 -2.27948 0.00902 -0.40123 1.88727 -0.64167 1.83830 -2.90628 2.48117 -1.32205 0.21656 -1.68094 1.82089 1.44043 -1.34092 -0.54238 -2.59300 1.33802 2.94416 0.68631 -0.52008 -2.62529 -1.95981 2.03994 0.03143 -1.63106 2.39130 2.28450 0.02367 0.57346 -1.68738 0.72720 3.10132 -0.26235 -2.45091 -1.11750 0.82179 2.93945 0.81765 -1.05953 3.09167 -0.50981 1.54278 -2.79689 -0.80915 -0.79891 1.18883 0.66177 2.66503 -1.33344 0.66982 -0.70559 2.21466 1.26069 -2.10224 0.98537 -1.14370 2.53119 -1.33956 0.58814 3.03406 0.56708 -1.32140 0.64767 -1.51144 -1.57735 0.47125 2.51552 0.29408 -1.44633 -0.42166 -2.64310 1.89967 -1.24282 2.81509 0.79240 1.43005 -2.48169 -0.28598 -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 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -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 0.00001 -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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00013 0.00001 -0.00003 -0.00000 0.00008 -0.00001 0.00001 -0.00000 0.00036 -0.00118 -0.00010 0.00001 0.00000 -0.00018 -0.00026 -0.00001 0.00026 -0.00004 0.00002 0.00030 0.00004 0.00003 0.00000 -0.00031 0.00083 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00007 -0.00003 0.00000 0.00005 -0.00010 -0.00082 0.00002 0.00002 -0.00000 0.00000 -0.00001 0.00006 0.00000 0.00001 -0.00000 -0.00000 -0.00005 -0.00000 -0.00020 0.00001 0.00021 -0.00034 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2.391289 3.877044 4.447920 3.939082 4.703421 3.363100 2.693692 4.171870 1.873551 2.504349 0.000000 3.021329 4.376639 5.233376 6.810194 6.432550 1.773394 2.229729 7.681507 2.414979 3.661246 2.905172 4.577731 4.160848 5.993060 6.396399 5.798975 4.947160 4.264420 4.970247 6.966131 6.946414 7.892510 5.104711 4.348965 4.913123 3.323230 4.186657 3.074569 5.897474 6.316748 6.670903 5.204912 4.423659 5.798726 6.005631 5.488092 5.952494 3.322466 2.415849 3.887869 0.985579 1.568191 2.245650 0.000000 0.983032 4.202455 2.434198 4.211651 3.616609 3.875352 3.603049 4.893284 4.834516 3.263616 3.371441 1.757620 2.169792 4.626805 4.984842 5.209509 4.796641 4.692572 4.130662 5.483481 5.043434 6.422270 5.039701 4.394019 4.824307 3.189551 3.514573 2.256977 5.976847 6.504475 6.609068 3.357966 2.399565 3.575744 3.130712 2.476973 3.542313 4.800074 4.228963 5.663116 3.336812 3.853214 1.579712 3.457677 0.000000 5.479515 5.874494 6.137519 4.749537 4.239782 5.489372 4.625116 5.416930 5.819922 5.398535 5.366740 5.314610 5.224233 0.963023 1.567538 4.083513 6.609938 6.996815 6.412162 3.368981 3.817736 3.876255 4.561910 4.033938 5.774807 3.488093 2.525058 3.995288 7.051561 7.994972 7.003737 6.264286 5.968421 5.759527 3.555511 4.053401 2.597682 7.681875 7.493430 8.588666 7.170278 7.999095 6.149991 6.635543 5.457126 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:.1454,.6865,-1.3509;4.5653,-.3879,.0719;2.4724,-1.3374,-2.8227;-2.6144,-2.3013,-1.3627;-1.6386,-2.5175,-1.3586;2.1991,1.7067,1.4798;1.4446,1.0879,1.6416;-3.0322,-2.9067,-1.9854;2.4912,2.0352,2.3369;3.6349,-.196,-.1454;3.3184,.4926,.4614;2.0191,-1.1602,-1.992;2.7075,-.8719,-1.3331;-.2966,-2.6659,1.7664;-1.2771,-2.6912,1.7879;-2.9185,-.4792,1.8144;-3.2708,1.9171,-.0371;-2.6685,2.7192,-.0298;-3.0239,1.3169,-.8599;-3.0077,-2.3062,1.3333;-3.0291,-2.3757,.3488;-3.7468,-2.8242,1.6711;-2.6158,.4437,1.9047;-1.6381,.3913,1.8639;-3.0686,1.3486,.8038;.0813,.0623,1.3352;.1376,-.894,1.5327;.0528,.1522,.3548;6.2995,-.7233,.4689;7.0576,-.3354,.0196;6.6314,-1.493,.9425;-2.5186,.4444,-1.9123;-1.5407,.5219,-1.8916;-2.7035,-.5099,-1.8045;-.0541,-2.8165,-1.0543;.7196,-2.3459,-1.4174;.1019,-2.9399,-.104;-1.5555,3.8726,.0216;-.6036,3.7506,-.1664;-1.7418,4.8154,.0538;1.0904,3.1897,-.5267;1.6936,3.7766,-.9959;.5202,1.5867,-1.3111;1.5865,2.8144,.2377;.819,.1042,-1.7676;.0229,-3.2335,2.4758; 0.3200392 0.2108462 0.1664364 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= 1.07D-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= 518 517 518 518 518 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55664509589 -1147.55664510 1 1.143861681988e+03 -5.571636152453e+03 1.842923192166e+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. 14101 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287318. 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= 6.25D+01 1.37D+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= 2.48D+00 1.91D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 2.27D-02 1.39D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 6.49D-05 6.64D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 9.46D-08 5.41D-05. 79 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 9.57D-11 1.19D-06. 6 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 6.18D-14 2.53D-08. 1 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 6.25D-17 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 776 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.091 1.513 132.238 0.374 -0.337 120.739 155.770 2.155 152.426 0.190 -1.318 148.456 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16978.500S Tue Nov 5 11:59:44 2024 -19.27369 -19.26046 -19.25720 -19.25631 -19.25455 -19.24852 -19.24715 -19.24614 -19.24159 -19.24109 -19.24017 -19.23220 -19.22909 -19.22167 -19.21663 -1.18196 -1.15541 -1.15266 -1.14339 -1.14050 -1.13895 -1.13788 -1.13380 -1.13170 -1.12959 -1.12489 -1.11495 -1.11307 -1.10685 -1.10122 -0.68560 -0.68130 -0.67840 -0.67477 -0.66925 -0.66617 -0.66348 -0.66217 -0.65819 -0.65702 -0.65279 -0.65087 -0.64427 -0.64219 -0.63781 -0.63734 -0.56322 -0.55704 -0.55431 -0.54665 -0.53915 -0.53211 -0.52660 -0.52089 -0.51409 -0.50715 -0.50101 -0.49788 -0.49049 -0.48188 -0.47216 -0.45781 -0.45689 -0.45318 -0.45024 -0.44698 -0.44415 -0.44221 -0.44091 -0.43978 -0.43756 -0.42896 -0.42864 -0.42132 -0.41512 -0.11789 -0.09864 -0.08660 -0.07396 -0.07135 -0.06444 -0.05496 -0.05092 -0.03767 -0.01892 -0.01476 -0.01210 -0.00456 0.00052 0.00501 0.00794 0.01096 0.01750 0.02045 0.02370 0.02553 0.02942 0.03411 0.03898 0.04747 0.05526 0.05730 0.05927 0.06214 0.07028 0.07101 0.07768 0.07906 0.07971 0.08368 0.09275 0.09526 0.09807 0.10254 0.10497 0.10999 0.11458 0.11655 0.12198 0.12574 0.13023 0.13218 0.13417 0.13960 0.14307 0.14420 0.14636 0.15062 0.15594 0.15663 0.15702 0.15997 0.16437 0.16666 0.16989 0.17232 0.17733 0.18117 0.18509 0.19089 0.19315 0.19678 0.20295 0.20550 0.21063 0.21469 0.21912 0.22799 0.24211 0.24479 0.25666 0.25867 0.27045 0.29182 0.30939 0.31925 0.32777 0.32807 0.33631 0.34226 0.34868 0.35626 0.36010 0.37974 0.38477 0.40069 0.40828 0.40877 0.41460 0.41959 0.43126 0.43418 0.43618 0.44337 0.44733 0.46338 0.46433 0.46506 0.47379 0.47957 0.49070 0.49277 0.50122 0.51088 0.51418 0.51987 0.52538 0.53730 0.54328 0.55900 0.56792 0.57726 0.57984 0.59002 0.61236 0.61938 0.64158 0.80211 0.81254 0.82180 0.82679 0.84043 0.85251 0.86279 0.86851 0.87846 0.88184 0.88739 0.88948 0.89653 0.89810 0.90651 0.91012 0.91916 0.92135 0.92716 0.92982 0.93301 0.93686 0.94500 0.94978 0.95245 0.95912 0.96265 0.96868 0.97011 0.98420 0.98855 0.99154 0.99657 1.00104 1.00347 1.00684 1.01643 1.02534 1.04110 1.04927 1.05376 1.06665 1.07765 1.08745 1.10458 1.12240 1.12834 1.13357 1.14316 1.15274 1.16052 1.16705 1.17235 1.17955 1.19147 1.19959 1.20263 1.21083 1.21443 1.21975 1.22688 1.24607 1.24861 1.25475 1.26395 1.27169 1.27584 1.27902 1.28782 1.29676 1.30649 1.31367 1.32032 1.33600 1.34052 1.34545 1.35763 1.36674 1.37087 1.38200 1.38825 1.40161 1.40333 1.41281 1.42230 1.42688 1.42915 1.45128 1.45291 1.46420 1.46783 1.47675 1.49021 1.49444 1.50717 1.51278 1.51905 1.53016 1.54232 1.55395 1.56380 1.57136 1.57840 1.59210 1.60039 1.60389 1.62262 1.63915 1.65021 1.66024 1.67628 1.68498 1.69766 1.70338 1.70878 1.73280 1.74503 1.75058 1.76878 1.80104 1.81831 1.86321 1.90428 1.91455 1.91714 1.92289 1.92590 1.92988 1.93179 1.97768 2.05274 2.08035 2.10682 2.11853 2.13088 2.13378 2.15021 2.15844 2.17051 2.17528 2.18392 2.20470 2.21390 2.21450 2.22609 2.24485 2.25714 2.26280 2.26895 2.29754 2.30454 2.32830 2.33836 2.35677 2.38023 2.39765 2.41520 2.43015 2.43503 2.43757 2.44176 2.46099 2.49117 2.49580 2.53131 2.53877 2.55692 2.56627 2.58448 2.60080 2.62115 2.62787 2.63365 2.65366 2.65826 2.67862 2.69946 2.71017 2.72498 2.74167 2.74841 2.76057 2.80318 2.80975 2.93512 2.95197 2.96471 2.96727 2.97004 2.97517 2.97642 2.97931 2.98746 2.99325 3.00967 3.01788 3.02174 3.02283 3.02618 3.03244 3.03588 3.03880 3.04117 3.05618 3.06396 3.06907 3.08209 3.09250 3.09503 3.10667 3.12065 3.12844 3.17066 3.17625 3.18640 3.18968 3.19989 3.20100 3.20236 3.21150 3.21467 3.21586 3.21854 3.22766 3.23465 3.23982 3.25603 3.26858 3.49253 3.57135 3.57808 3.58221 3.58892 3.59576 3.60140 3.61306 3.61424 3.62929 3.64043 3.65131 3.66965 3.67260 3.68152 3.74712 3.74994 3.77852 3.78278 3.78361 3.79302 3.79926 3.80213 3.80607 3.81935 3.82758 3.84222 3.84922 3.85643 3.86470 3.87701 4.82289 4.83833 4.87273 4.87935 4.88708 4.90159 4.90494 4.91509 4.92194 4.93200 4.93484 4.94814 5.01141 5.03777 5.09822 5.23673 5.25398 5.26069 5.26796 5.28237 5.30244 5.30683 5.33847 5.35328 5.36372 5.36789 5.39144 5.39941 5.42810 5.50322 5.52710 5.53129 5.53315 5.53457 5.56278 5.56758 5.57682 5.58755 5.59643 5.60138 5.62206 5.64606 5.66163 5.66928 5.69905 49.74020 49.75892 49.76243 49.78387 49.78810 49.79289 49.80014 49.80331 49.80739 49.82600 49.83342 49.84535 49.85210 49.85833 49.86575 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 -0.788263 0.506185 0.312398 -0.745646 0.417896 -0.677815 0.364680 0.317371 0.314617 -0.818462 0.357942 -0.780862 0.454170 -0.704168 0.350996 0.352357 -0.623677 0.470765 0.444426 -0.705479 0.373060 0.331780 -0.628138 0.333736 0.475348 -0.775307 0.411126 0.394908 -0.616231 0.298175 0.300006 -0.594479 0.328002 0.358186 -0.687681 0.405610 0.335750 -0.719690 0.410817 0.328755 -0.712114 0.316578 0.380410 0.378116 0.418094 0.335751 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 0.010240 -0.010379 0.001482 0.045666 -0.014295 -0.017421 0.766862 -0.000639 0.057956 0.030727 -0.018050 0.091709 0.053679 0.019883 -0.017419 1.00000 2.25684044e+00 -2.92364581e-01 5.89376267e-01 1.38090722e+02 1.51332825e+00 1.32238243e+02 3.74053860e-01 -3.37310309e-01 1.20738704e+02 -2.3202 -0.0009 -0.0007 -0.0004 2.4959 3.6864 14.9751 21.5732 30.5104 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9649 21.5719 30.5101 46.7190 53.7222 55.5743 57.4959 62.7270 66.1976 73.1821 75.1797 80.2634 82.4532 88.8363 97.7665 106.6877 108.7393 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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/CONF125/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 CONF125 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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0.000000 3.863760 7.457772 7.173491 6.415239 6.537973 4.573211 4.402226 7.222792 5.011199 6.597091 5.947501 6.493190 6.520661 6.883464 6.803000 4.900007 2.601943 1.603687 3.076581 6.481270 6.428041 7.236716 4.053069 3.939564 3.044987 4.350048 5.279254 4.066865 9.111679 9.586073 9.831734 4.052223 3.858503 4.884590 6.939475 6.776203 7.012389 0.000000 3.369445 6.625786 6.511985 6.488489 6.463855 3.839579 3.814963 7.316248 4.334347 5.791431 5.137183 5.858938 5.804494 6.708379 6.765324 5.212827 3.239287 2.312207 3.501754 6.686823 6.609086 7.515610 4.390201 4.059198 3.575930 4.040710 5.000861 3.694758 8.250528 8.684677 9.003882 4.200799 3.778784 5.024447 6.649623 6.362656 6.727916 0.977953 0.000000 4.752166 8.176411 7.993205 7.308632 7.468379 5.218035 5.154464 8.090458 5.555167 7.352712 6.667700 7.351004 7.352908 7.809771 7.718303 5.702400 3.278240 2.293483 3.836504 7.345525 7.311363 8.062241 4.827139 4.781187 3.787055 5.249523 6.190042 5.005696 9.772968 10.196124 10.521210 4.855417 4.717988 5.721656 7.894462 7.714104 7.973048 0.961564 1.574101 0.000000 2.799786 5.023183 5.260870 6.676544 6.380585 2.730319 3.040535 7.502728 3.390488 4.252385 3.635224 4.683083 4.445464 6.439843 6.748906 5.917191 4.569482 3.820682 4.532847 7.103490 6.979328 8.024742 5.214261 4.581595 4.738946 3.777026 4.671823 3.328738 6.590675 6.952132 7.401960 4.741510 3.987882 5.451041 6.137058 5.619101 6.223220 2.787102 1.820458 3.316808 0.000000 3.474444 5.170096 5.486086 7.458822 7.130930 3.266376 3.774603 8.244931 3.843992 4.502600 3.943167 5.046768 4.769725 7.286823 7.642407 6.876076 5.387266 4.591168 5.321996 8.032894 7.871617 8.959956 6.171887 5.544234 5.640246 4.672199 5.534370 4.201534 6.603696 6.834655 7.477189 5.448466 4.675029 6.193699 6.821067 6.213810 6.959903 3.406029 2.442468 3.739336 0.963492 0.000000 0.975953 4.708916 3.827050 4.994506 4.637559 3.259148 3.133989 5.767608 4.170613 3.773311 3.488349 3.202405 3.290771 5.312575 5.579811 5.085393 4.013062 3.618300 3.582960 5.881640 5.572562 6.823257 4.634926 4.020955 4.172461 3.085347 3.793057 2.247585 6.473320 6.942792 7.204812 3.301639 2.391289 3.877044 4.447920 3.939082 4.703421 3.363100 2.693692 4.171870 1.873551 2.504349 0.000000 3.021329 4.376639 5.233376 6.810194 6.432550 1.773394 2.229729 7.681507 2.414979 3.661246 2.905172 4.577731 4.160848 5.993060 6.396399 5.798975 4.947160 4.264420 4.970247 6.966131 6.946414 7.892510 5.104711 4.348965 4.913123 3.323230 4.186657 3.074569 5.897474 6.316748 6.670903 5.204912 4.423659 5.798726 6.005631 5.488092 5.952494 3.322466 2.415849 3.887869 0.985579 1.568191 2.245650 0.000000 0.983032 4.202455 2.434198 4.211651 3.616609 3.875352 3.603049 4.893284 4.834516 3.263616 3.371441 1.757620 2.169792 4.626805 4.984842 5.209509 4.796641 4.692572 4.130662 5.483481 5.043434 6.422270 5.039701 4.394019 4.824307 3.189551 3.514573 2.256977 5.976847 6.504475 6.609068 3.357966 2.399565 3.575744 3.130712 2.476973 3.542313 4.800074 4.228963 5.663116 3.336812 3.853214 1.579712 3.457677 0.000000 5.479515 5.874494 6.137519 4.749537 4.239782 5.489372 4.625116 5.416930 5.819922 5.398535 5.366740 5.314610 5.224233 0.963023 1.567538 4.083513 6.609938 6.996815 6.412162 3.368981 3.817736 3.876255 4.561910 4.033938 5.774807 3.488093 2.525058 3.995288 7.051561 7.994972 7.003737 6.264286 5.968421 5.759527 3.555511 4.053401 2.597682 7.681875 7.493430 8.588666 7.170278 7.999095 6.149991 6.635543 5.457126 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:.1454,.6865,-1.3509;4.5653,-.3879,.0719;2.4724,-1.3374,-2.8227;-2.6144,-2.3013,-1.3627;-1.6386,-2.5175,-1.3586;2.1991,1.7067,1.4798;1.4446,1.0879,1.6416;-3.0322,-2.9067,-1.9854;2.4912,2.0352,2.3369;3.6349,-.196,-.1454;3.3184,.4926,.4614;2.0191,-1.1602,-1.992;2.7075,-.8719,-1.3331;-.2966,-2.6659,1.7664;-1.2771,-2.6912,1.7879;-2.9185,-.4792,1.8144;-3.2708,1.9171,-.0371;-2.6685,2.7192,-.0298;-3.0239,1.3169,-.8599;-3.0077,-2.3062,1.3333;-3.0291,-2.3757,.3488;-3.7468,-2.8242,1.6711;-2.6158,.4437,1.9047;-1.6381,.3913,1.8639;-3.0686,1.3486,.8038;.0813,.0623,1.3352;.1376,-.894,1.5327;.0528,.1522,.3548;6.2995,-.7233,.4689;7.0576,-.3354,.0196;6.6314,-1.493,.9425;-2.5186,.4444,-1.9123;-1.5407,.5219,-1.8916;-2.7035,-.5099,-1.8045;-.0541,-2.8165,-1.0543;.7196,-2.3459,-1.4174;.1019,-2.9399,-.104;-1.5555,3.8726,.0216;-.6036,3.7506,-.1664;-1.7418,4.8154,.0538;1.0904,3.1897,-.5267;1.6936,3.7766,-.9959;.5202,1.5867,-1.3111;1.5865,2.8144,.2377;.819,.1042,-1.7676;.0229,-3.2335,2.4758; 0.3200392 0.2108462 0.1664364 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= 1.07D-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= 518 517 518 518 518 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55664509588 -1147.55664509580 0.000000000080 -1147.55664510 2 1.143861664495e+03 -5.571636125140e+03 1.842923182346e+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. PT233.300S Tue Nov 5 12:00:14 2024 -19.27369 -19.26046 -19.25720 -19.25631 -19.25455 -19.24852 -19.24715 -19.24614 -19.24159 -19.24109 -19.24017 -19.23220 -19.22909 -19.22167 -19.21663 -1.18196 -1.15541 -1.15266 -1.14339 -1.14050 -1.13895 -1.13788 -1.13380 -1.13170 -1.12959 -1.12489 -1.11494 -1.11307 -1.10685 -1.10122 -0.68560 -0.68130 -0.67840 -0.67477 -0.66925 -0.66617 -0.66348 -0.66217 -0.65819 -0.65702 -0.65279 -0.65087 -0.64427 -0.64219 -0.63781 -0.63734 -0.56322 -0.55704 -0.55431 -0.54665 -0.53915 -0.53211 -0.52660 -0.52089 -0.51409 -0.50715 -0.50101 -0.49788 -0.49049 -0.48188 -0.47216 -0.45781 -0.45689 -0.45318 -0.45024 -0.44698 -0.44415 -0.44221 -0.44091 -0.43978 -0.43756 -0.42896 -0.42864 -0.42132 -0.41512 -0.11789 -0.09864 -0.08660 -0.07396 -0.07135 -0.06444 -0.05496 -0.05092 -0.03767 -0.01892 -0.01476 -0.01210 -0.00456 0.00052 0.00501 0.00794 0.01096 0.01750 0.02045 0.02370 0.02553 0.02942 0.03411 0.03898 0.04747 0.05526 0.05730 0.05927 0.06214 0.07028 0.07101 0.07768 0.07906 0.07971 0.08368 0.09275 0.09526 0.09807 0.10254 0.10497 0.10999 0.11458 0.11655 0.12198 0.12574 0.13023 0.13218 0.13417 0.13960 0.14307 0.14420 0.14636 0.15062 0.15594 0.15663 0.15702 0.15997 0.16437 0.16666 0.16989 0.17232 0.17733 0.18117 0.18509 0.19089 0.19315 0.19678 0.20295 0.20550 0.21063 0.21469 0.21912 0.22799 0.24211 0.24479 0.25666 0.25867 0.27045 0.29182 0.30939 0.31925 0.32777 0.32807 0.33631 0.34226 0.34868 0.35626 0.36010 0.37974 0.38477 0.40069 0.40828 0.40877 0.41460 0.41959 0.43126 0.43418 0.43618 0.44337 0.44733 0.46338 0.46433 0.46506 0.47379 0.47957 0.49070 0.49277 0.50122 0.51088 0.51418 0.51987 0.52538 0.53730 0.54328 0.55900 0.56792 0.57726 0.57984 0.59002 0.61236 0.61938 0.64158 0.80211 0.81254 0.82180 0.82679 0.84043 0.85251 0.86279 0.86851 0.87846 0.88184 0.88739 0.88948 0.89653 0.89810 0.90651 0.91012 0.91916 0.92135 0.92716 0.92982 0.93301 0.93686 0.94500 0.94978 0.95245 0.95912 0.96265 0.96868 0.97011 0.98420 0.98855 0.99154 0.99657 1.00104 1.00347 1.00684 1.01643 1.02534 1.04110 1.04927 1.05376 1.06665 1.07765 1.08745 1.10458 1.12240 1.12834 1.13357 1.14316 1.15274 1.16052 1.16705 1.17235 1.17955 1.19147 1.19959 1.20263 1.21083 1.21443 1.21975 1.22688 1.24607 1.24861 1.25475 1.26395 1.27169 1.27584 1.27902 1.28782 1.29676 1.30649 1.31367 1.32032 1.33600 1.34052 1.34545 1.35763 1.36674 1.37087 1.38200 1.38825 1.40161 1.40333 1.41281 1.42230 1.42688 1.42915 1.45128 1.45291 1.46420 1.46783 1.47675 1.49021 1.49444 1.50717 1.51278 1.51905 1.53016 1.54232 1.55395 1.56380 1.57136 1.57840 1.59210 1.60039 1.60389 1.62262 1.63915 1.65021 1.66024 1.67628 1.68498 1.69766 1.70338 1.70878 1.73280 1.74503 1.75058 1.76878 1.80104 1.81831 1.86321 1.90428 1.91455 1.91714 1.92289 1.92590 1.92988 1.93179 1.97768 2.05274 2.08035 2.10682 2.11853 2.13088 2.13378 2.15021 2.15844 2.17051 2.17528 2.18392 2.20470 2.21390 2.21450 2.22609 2.24485 2.25714 2.26280 2.26895 2.29754 2.30454 2.32830 2.33836 2.35677 2.38023 2.39765 2.41520 2.43015 2.43503 2.43757 2.44176 2.46099 2.49117 2.49580 2.53131 2.53877 2.55692 2.56627 2.58448 2.60080 2.62115 2.62787 2.63365 2.65366 2.65826 2.67862 2.69946 2.71017 2.72498 2.74167 2.74841 2.76057 2.80318 2.80975 2.93512 2.95197 2.96471 2.96727 2.97004 2.97517 2.97642 2.97931 2.98746 2.99325 3.00967 3.01788 3.02174 3.02283 3.02618 3.03244 3.03588 3.03880 3.04117 3.05618 3.06396 3.06907 3.08209 3.09250 3.09503 3.10667 3.12065 3.12844 3.17066 3.17625 3.18640 3.18968 3.19989 3.20100 3.20236 3.21150 3.21467 3.21586 3.21854 3.22766 3.23465 3.23982 3.25603 3.26858 3.49253 3.57135 3.57808 3.58221 3.58892 3.59576 3.60140 3.61306 3.61424 3.62929 3.64043 3.65131 3.66965 3.67260 3.68152 3.74712 3.74994 3.77852 3.78278 3.78361 3.79302 3.79926 3.80213 3.80607 3.81935 3.82758 3.84222 3.84922 3.85643 3.86470 3.87701 4.82289 4.83833 4.87273 4.87935 4.88708 4.90159 4.90494 4.91509 4.92194 4.93200 4.93484 4.94814 5.01141 5.03777 5.09821 5.23673 5.25398 5.26069 5.26796 5.28237 5.30244 5.30683 5.33847 5.35328 5.36372 5.36789 5.39144 5.39941 5.42810 5.50322 5.52710 5.53129 5.53315 5.53457 5.56278 5.56758 5.57682 5.58755 5.59643 5.60138 5.62206 5.64606 5.66163 5.66928 5.69905 49.74020 49.75892 49.76243 49.78387 49.78810 49.79289 49.80014 49.80331 49.80739 49.82600 49.83342 49.84535 49.85210 49.85833 49.86575 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 -0.788263 0.506185 0.312398 -0.745646 0.417896 -0.677815 0.364680 0.317371 0.314617 -0.818462 0.357942 -0.780862 0.454170 -0.704168 0.350996 0.352357 -0.623676 0.470765 0.444425 -0.705479 0.373060 0.331780 -0.628137 0.333736 0.475348 -0.775308 0.411126 0.394909 -0.616231 0.298175 0.300006 -0.594479 0.328002 0.358186 -0.687680 0.405610 0.335750 -0.719689 0.410817 0.328755 -0.712114 0.316578 0.380409 0.378117 0.418094 0.335751 1.00000 5.7363 -0.7431 1.4980 5.9751 -20.1761 -45.5538 -80.6992 12.6861 0.2362 -7.2156 28.6336 3.2559 -31.8895 12.6861 0.2362 -7.2156 373.5429 98.4550 4.7161 -30.3959 -110.8101 19.9110 39.6221 -45.0118 24.4177 -0.6337 -932.1257 -1585.6914 -985.4513 -122.9743 65.4273 73.4480 -165.7333 -10.7542 9.3198 -691.0976 -769.0912 -430.3552 -60.3646 12.7623 97.9567 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF125 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5566451 RMSD=7.189e-09 Dipole=-0.4038014,0.8063441,2.170925 Quadrupole=11.6134482,-15.3750641,3.7616158,-2.8018782,-13.2618877,15.872003 PG=C01 [X(H31O15)] 0 -1.0552306582 0.7666607643 -0.7809254096 0 -1.3245560336 2.3773271043 3.6964609885 0 -0.5789544213 3.92812536 0.4255003743 0 2.5917853135 0.7912183313 -2.5815023298 0 2.4211316998 1.366620963 -1.7823761591 0 -1.8675061422 -0.7885897949 2.4116857944 0 -0.9952452433 -0.9949484543 1.9935220798 0 3.0928213912 1.324919247 -3.2084398266 0 -2.0084409046 -1.4304724688 3.1160135132 0 -1.2132033366 1.993121108 2.8078649419 0 -1.5197385982 1.0723625543 2.8358142674 0 -0.31830633 3.0091464032 0.5457034198 0 -0.630085002 2.727179285 1.4481305364 0 2.9883480435 -0.2195980597 1.175795042 0 3.3806066356 -0.7054586443 0.419198531 0 2.052541735 -2.5465235181 -1.1410779452 0 -0.4771985622 -2.4488068863 -2.8395693627 0 -1.4036744661 -2.5264746363 -2.4628735243 0 -0.2871220901 -1.4428830065 -3.063728794 0 3.5480770783 -1.3956586737 -1.2677455424 0 3.322728082 -0.6454110453 -1.8684885087 0 4.3786775772 -1.7709424415 -1.5806549293 0 1.1558175375 -2.8883728297 -0.966054433 0 0.8270530251 -2.3539157909 -0.2132984928 0 0.199010929 -2.7110985667 -2.1012754934 0 0.3205121783 -0.9669784351 0.8655152582 0 1.1994771494 -0.6465571859 1.1509394455 0 -0.041098511 -0.2964070843 0.2413563265 0 -1.5542097628 3.0890820281 5.3451680682 0 -2.3108056015 3.6160472133 5.6226384007 0 -0.8589047928 3.2548113 5.9902066171 0 -0.0221359011 -0.0151067158 -3.1876281633 0 -0.4468109142 0.4142962769 -2.4143496426 0 0.9176782549 0.2522990428 -3.1465619971 0 2.1873352105 2.0568835206 -0.3121838213 0 1.3780474863 2.4896803006 0.0189259639 0 2.5220961015 1.4866472585 0.3987598656 0 -2.8152470679 -2.5473247447 -1.702058676 0 -3.1172732791 -1.8845750609 -1.0494214966 0 -3.5654562311 -3.0953717973 -1.9499206786 0 -3.3602114283 -0.5283393437 0.1403989156 0 -4.2401871719 -0.1540994879 0.2583121337 0 -1.973841857 0.5081006607 -0.5765132633 0 -2.9855781628 -0.6783153408 1.0395780842 0 -0.9176734425 1.6732238985 -0.4265614814 0 3.5809571465 -0.327361616 1.9272029446 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:-1.0552,.7667,-.7809;-1.3246,2.3773,3.6965;-.579,3.9281,.4255;2.5918,.7912,-2.5815;2.4211,1.3666,-1.7824;-1.8675,-.7886,2.4117;-.9952,-.9949,1.9935;3.0928,1.3249,-3.2084;-2.0084,-1.4305,3.116;-1.2132,1.9931,2.8079;-1.5197,1.0724,2.8358;-.3183,3.0091,.5457;-.6301,2.7272,1.4481;2.9883,-.2196,1.1758;3.3806,-.7055,.4192;2.0525,-2.5465,-1.1411;-.4772,-2.4488,-2.8396;-1.4037,-2.5265,-2.4629;-.2871,-1.4429,-3.0637;3.5481,-1.3957,-1.2677;3.3227,-.6454,-1.8685;4.3787,-1.7709,-1.5807;1.1558,-2.8884,-.9661;.8271,-2.3539,-.2133;.199,-2.7111,-2.1013;.3205,-.967,.8655;1.1995,-.6466,1.1509;-.0411,-.2964,.2414;-1.5542,3.0891,5.3452;-2.3108,3.616,5.6226;-.8589,3.2548,5.9902;-.0221,-.0151,-3.1876;-.4468,.4143,-2.4144;.9177,.2523,-3.1466;2.1873,2.0569,-.3122;1.378,2.4897,.0189;2.5221,1.4866,.3988;-2.8152,-2.5473,-1.7021;-3.1173,-1.8846,-1.0494;-3.5655,-3.0954,-1.9499;-3.3602,-.5283,.1404;-4.2402,-.1541,.2583;-1.9738,.5081,-.5765;-2.9856,-.6783,1.0396;-.9177,1.6732,-.4266;3.581,-.3274,1.9272; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF125/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 CONF125 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 1437.3415502375 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) -0.0469170345 0.000000 4.765897 0.000000 3.417186 3.695955 0.000000 4.067359 7.567450 5.379205 0.000000 3.667145 6.713372 4.520679 0.999407 0.000000 3.642988 3.459548 5.277566 6.878445 6.373971 0.000000 3.287008 3.792188 5.183497 6.081778 5.613025 0.989082 0.000000 4.838472 8.264287 5.784820 0.963807 1.576884 7.788298 7.011026 0.000000 4.574072 3.912027 6.164160 7.652430 7.172103 0.963303 1.573605 8.579847 0.000000 3.795863 0.974483 3.134035 6.705803 5.888226 2.884959 3.104709 7.428611 3.528222 0.000000 3.659239 1.575354 3.853579 6.806687 6.078218 1.940096 2.293104 7.607398 2.565448 0.970846 0.000000 2.707719 3.367344 0.962761 4.813237 3.952514 4.506075 4.311288 5.344717 5.401228 2.636384 3.230972 0.000000 2.998845 2.379007 1.578182 5.510566 4.647280 3.849712 3.779554 6.124542 4.686978 1.651589 2.335716 0.995533 0.000000 4.599129 5.630179 5.521974 3.911048 3.404204 5.042866 4.139911 4.649512 5.495322 5.021236 4.974703 4.664308 4.674475 0.000000 4.825359 6.510190 6.094938 3.444777 3.171914 5.614232 4.659440 4.167135 6.069620 5.838763 5.745787 5.243687 5.378415 0.981002 0.000000 4.556879 7.684457 7.162403 3.675068 3.982439 5.574875 4.639193 4.510459 5.988320 6.845993 6.455478 6.271493 6.458516 3.414413 2.754585 0.000000 3.861524 8.168799 7.164935 4.470238 4.906676 5.680225 5.073544 5.207890 6.233031 7.222599 6.759845 6.424529 6.722989 5.753480 5.342424 3.048607 0.000000 3.714176 7.873432 7.119321 5.194695 5.499856 5.195836 4.729889 5.967209 5.717599 6.945769 6.406340 6.393173 6.595095 6.152353 5.874673 3.700402 1.003140 0.000000 3.268527 7.833929 6.411522 3.675848 4.107288 5.736365 5.126195 4.371005 6.415006 6.865811 6.530728 5.731452 6.153366 5.495334 5.111439 3.223141 1.047979 1.667899 0.000000 5.109116 7.913363 6.945657 2.724497 3.027382 6.575355 5.606979 3.372699 7.077672 7.124901 6.972309 6.135130 6.467675 2.768990 1.830356 1.891338 4.447763 5.217942 4.235155 0.000000 4.726866 7.855117 6.434497 1.762546 2.206482 6.728962 5.803636 2.393852 7.340500 7.028855 6.966398 5.695722 6.164338 3.092053 2.289207 2.399318 4.316790 5.121579 3.885303 0.987191 0.000000 6.050319 8.808119 7.815507 3.280144 3.703644 7.477875 6.500458 3.726590 7.935357 8.043408 7.898158 7.030811 7.382028 3.455098 2.476048 2.491117 5.062005 5.897858 4.906813 0.963664 1.569936 0.000000 4.275778 7.457808 7.170112 4.267443 4.513577 4.995869 4.119614 5.150933 5.366683 6.609365 6.107392 6.264119 6.368058 3.881758 3.410825 0.975504 2.523889 2.987045 2.927756 2.835863 3.246655 3.466008 0.000000 3.688250 6.503868 6.469077 4.314457 4.341139 4.074486 3.168220 5.257224 4.469574 5.673342 5.152078 5.536277 5.540860 3.340073 3.104529 1.549095 2.933833 3.172776 3.193168 3.071496 3.447758 3.850137 0.979986 0.000000 3.925717 7.863020 7.146266 4.268748 4.654816 5.322908 4.597694 5.088162 5.808008 6.944328 6.453180 6.324185 6.546797 4.972642 4.527464 2.093953 1.034956 1.653312 1.664636 3.693426 3.752181 4.315617 1.495203 2.021503 0.000000 2.758431 4.680265 4.996468 4.486855 4.107264 2.685124 1.733320 5.434667 3.271634 3.858393 3.380460 4.039794 3.858740 2.787866 3.103509 3.085661 4.069375 4.059929 4.004331 3.892524 4.073264 4.806122 2.782829 1.828666 3.443627 0.000000 3.288312 4.689808 4.961532 4.235191 3.761604 3.319042 2.376579 5.145450 3.842756 3.941362 3.631477 4.004266 3.849379 1.839285 2.301356 3.096923 4.688657 4.834266 4.539553 3.453565 3.691225 4.339720 3.083716 2.216961 3.979971 0.978119 0.000000 1.789871 4.553446 4.262613 4.010429 3.594959 2.878947 2.113869 4.934698 3.663358 3.633557 3.284984 3.331089 3.308366 3.171218 3.450655 3.370086 3.783532 3.760675 3.506925 4.045729 3.986048 5.002839 3.099796 2.278978 3.372879 0.984887 1.577648 0.000000 6.570513 1.810406 5.085100 9.235884 8.340989 4.872352 5.312747 9.892996 5.059825 2.784838 3.219503 4.956683 4.021428 6.997561 7.938270 9.318803 9.940729 9.618870 9.636066 9.480341 9.474587 10.333732 9.105259 8.135920 9.600281 6.327203 6.255345 6.308719 0.000000 7.120471 2.493446 5.486980 9.966092 9.071129 5.468780 6.013524 10.603603 5.642868 3.429514 3.855192 5.487591 4.587093 7.909970 8.839874 10.137255 10.571354 10.194556 10.253831 10.340266 10.296296 11.209651 9.886143 8.918788 10.295183 7.110427 7.105489 7.029727 0.962870 0.000000 7.216486 2.499616 5.612279 9.562988 8.645053 5.492921 5.835455 10.195868 5.615541 3.441611 3.892297 5.476789 4.578341 7.074704 8.043216 9.642988 10.518646 10.255467 10.216115 9.681231 9.718893 10.488490 9.496704 8.531339 10.108578 6.743663 6.547986 6.806559 0.962803 1.540654 0.000000 2.733251 7.403426 5.377158 2.801809 3.139022 5.946090 5.362028 3.391027 6.759036 6.434093 6.301370 4.813688 5.420331 5.305119 5.006440 3.860146 2.500225 2.956499 1.457434 4.282323 3.650415 5.003247 3.818196 3.877859 2.915037 4.177492 4.551290 3.440556 9.208249 9.800208 9.778814 0.000000 1.778317 6.478112 4.519868 3.066444 3.087298 5.172613 4.660052 3.740162 6.035460 5.509226 5.398930 3.938486 4.505749 5.009119 4.892031 4.078534 2.894667 3.092907 1.973907 4.533185 3.953526 5.362430 3.946340 3.759036 3.206742 3.640634 4.067796 2.778934 8.281964 8.849794 8.881155 0.981170 0.000000 3.123007 7.508017 5.339592 1.847258 2.315834 6.303556 5.624533 2.426024 7.114334 6.559445 6.511707 4.770816 5.443510 4.815925 4.438239 3.625367 3.055470 3.684792 2.081357 3.628321 2.867685 4.303962 3.830815 3.924870 3.223481 4.235565 4.399531 3.563470 9.288006 9.931605 9.780177 0.977979 1.556987 0.000000 3.521168 5.339035 3.420246 2.629695 1.640911 5.653134 4.975819 3.121534 6.443503 4.615456 4.962013 2.814430 3.389079 2.835149 3.096668 4.679379 5.812802 6.207092 5.093359 3.832070 3.318674 4.589472 5.093833 4.616849 5.466986 3.743761 3.228805 3.287902 6.860774 7.608310 7.101742 4.176492 3.749123 3.591971 0.000000 3.086973 4.565189 2.462577 3.334690 2.365159 5.196727 4.655554 3.835754 6.035549 3.839184 4.282618 1.850664 2.476212 3.357321 3.792015 5.211900 6.000132 6.249729 5.266935 4.632538 4.144021 5.451178 5.472022 4.880363 5.738770 3.712625 3.339061 3.134603 6.109523 6.802789 6.422272 4.303076 3.682140 3.903605 0.975650 0.000000 3.835010 5.144402 3.946903 3.061118 2.186768 5.338275 4.590564 3.655649 6.034801 4.473563 4.737858 3.226063 3.546314 1.931954 2.354312 4.342585 5.913573 6.301251 5.335043 3.483901 3.213580 4.239914 4.782284 4.242371 5.409988 3.329431 2.620240 3.126344 6.606892 7.428337 6.769184 4.646564 4.228230 4.082533 0.970915 1.568182 0.000000 3.863760 7.457772 7.173491 6.415239 6.537973 4.573211 4.402226 7.222792 5.011199 6.597091 5.947501 6.493190 6.520661 6.883464 6.803000 4.900007 2.601943 1.603687 3.076581 6.481270 6.428041 7.236716 4.053069 3.939564 3.044987 4.350048 5.279254 4.066865 9.111679 9.586073 9.831734 4.052223 3.858503 4.884590 6.939475 6.776203 7.012389 0.000000 3.369445 6.625786 6.511985 6.488489 6.463855 3.839579 3.814963 7.316248 4.334347 5.791431 5.137183 5.858938 5.804494 6.708379 6.765324 5.212827 3.239287 2.312207 3.501754 6.686823 6.609086 7.515610 4.390201 4.059198 3.575930 4.040710 5.000861 3.694758 8.250528 8.684677 9.003882 4.200799 3.778784 5.024447 6.649623 6.362656 6.727916 0.977953 0.000000 4.752166 8.176411 7.993205 7.308632 7.468379 5.218035 5.154464 8.090458 5.555167 7.352712 6.667700 7.351004 7.352908 7.809771 7.718303 5.702400 3.278240 2.293483 3.836504 7.345525 7.311363 8.062241 4.827139 4.781187 3.787055 5.249523 6.190042 5.005696 9.772968 10.196124 10.521210 4.855417 4.717988 5.721656 7.894462 7.714104 7.973048 0.961564 1.574101 0.000000 2.799786 5.023183 5.260870 6.676544 6.380585 2.730319 3.040535 7.502728 3.390488 4.252385 3.635224 4.683083 4.445464 6.439843 6.748906 5.917191 4.569482 3.820682 4.532847 7.103490 6.979328 8.024742 5.214261 4.581595 4.738946 3.777026 4.671823 3.328738 6.590675 6.952132 7.401960 4.741510 3.987882 5.451041 6.137058 5.619101 6.223220 2.787102 1.820458 3.316808 0.000000 3.474444 5.170096 5.486086 7.458822 7.130930 3.266376 3.774603 8.244931 3.843992 4.502600 3.943167 5.046768 4.769725 7.286823 7.642407 6.876076 5.387266 4.591168 5.321996 8.032894 7.871617 8.959956 6.171887 5.544234 5.640246 4.672199 5.534370 4.201534 6.603696 6.834655 7.477189 5.448466 4.675029 6.193699 6.821067 6.213810 6.959903 3.406029 2.442468 3.739336 0.963492 0.000000 0.975953 4.708916 3.827050 4.994506 4.637559 3.259148 3.133989 5.767608 4.170613 3.773311 3.488349 3.202405 3.290771 5.312575 5.579811 5.085393 4.013062 3.618300 3.582960 5.881640 5.572562 6.823257 4.634926 4.020955 4.172461 3.085347 3.793057 2.247585 6.473320 6.942792 7.204812 3.301639 2.391289 3.877044 4.447920 3.939082 4.703421 3.363100 2.693692 4.171870 1.873551 2.504349 0.000000 3.021329 4.376639 5.233376 6.810194 6.432550 1.773394 2.229729 7.681507 2.414979 3.661246 2.905172 4.577731 4.160848 5.993060 6.396399 5.798975 4.947160 4.264420 4.970247 6.966131 6.946414 7.892510 5.104711 4.348965 4.913123 3.323230 4.186657 3.074569 5.897474 6.316748 6.670903 5.204912 4.423659 5.798726 6.005631 5.488092 5.952494 3.322466 2.415849 3.887869 0.985579 1.568191 2.245650 0.000000 0.983032 4.202455 2.434198 4.211651 3.616609 3.875352 3.603049 4.893284 4.834516 3.263616 3.371441 1.757620 2.169792 4.626805 4.984842 5.209509 4.796641 4.692572 4.130662 5.483481 5.043434 6.422270 5.039701 4.394019 4.824307 3.189551 3.514573 2.256977 5.976847 6.504475 6.609068 3.357966 2.399565 3.575744 3.130712 2.476973 3.542313 4.800074 4.228963 5.663116 3.336812 3.853214 1.579712 3.457677 0.000000 5.479515 5.874494 6.137519 4.749537 4.239782 5.489372 4.625116 5.416930 5.819922 5.398535 5.366740 5.314610 5.224233 0.963023 1.567538 4.083513 6.609938 6.996815 6.412162 3.368981 3.817736 3.876255 4.561910 4.033938 5.774807 3.488093 2.525058 3.995288 7.051561 7.994972 7.003737 6.264286 5.968421 5.759527 3.555511 4.053401 2.597682 7.681875 7.493430 8.588666 7.170278 7.999095 6.149991 6.635543 5.457126 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:.1454,.6865,-1.3509;4.5653,-.3879,.0719;2.4724,-1.3374,-2.8227;-2.6144,-2.3013,-1.3627;-1.6386,-2.5175,-1.3586;2.1991,1.7067,1.4798;1.4446,1.0879,1.6416;-3.0322,-2.9067,-1.9854;2.4912,2.0352,2.3369;3.6349,-.196,-.1454;3.3184,.4926,.4614;2.0191,-1.1602,-1.992;2.7075,-.8719,-1.3331;-.2966,-2.6659,1.7664;-1.2771,-2.6912,1.7879;-2.9185,-.4792,1.8144;-3.2708,1.9171,-.0371;-2.6685,2.7192,-.0298;-3.0239,1.3169,-.8599;-3.0077,-2.3062,1.3333;-3.0291,-2.3757,.3488;-3.7468,-2.8242,1.6711;-2.6158,.4437,1.9047;-1.6381,.3913,1.8639;-3.0686,1.3486,.8038;.0813,.0623,1.3352;.1376,-.894,1.5327;.0528,.1522,.3548;6.2995,-.7233,.4689;7.0576,-.3354,.0196;6.6314,-1.493,.9425;-2.5186,.4444,-1.9123;-1.5407,.5219,-1.8916;-2.7035,-.5099,-1.8045;-.0541,-2.8165,-1.0543;.7196,-2.3459,-1.4174;.1019,-2.9399,-.104;-1.5555,3.8726,.0216;-.6036,3.7506,-.1664;-1.7418,4.8154,.0538;1.0904,3.1897,-.5267;1.6936,3.7766,-.9959;.5202,1.5867,-1.3111;1.5865,2.8144,.2377;.819,.1042,-1.7676;.0229,-3.2335,2.4758; 0.3200392 0.2108462 0.1664364 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= 1.07D-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= 518 517 518 518 518 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55664509588 -1147.55664509582 0.000000000054 -1147.55664510 2 1.143861664495e+03 -5.571636125140e+03 1.842923182346e+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. PT14606S Tue Nov 5 12:35:03 2024 -19.27369 -19.26046 -19.25720 -19.25631 -19.25455 -19.24852 -19.24715 -19.24614 -19.24159 -19.24109 -19.24017 -19.23220 -19.22909 -19.22167 -19.21663 -1.18196 -1.15541 -1.15266 -1.14339 -1.14050 -1.13895 -1.13788 -1.13380 -1.13170 -1.12959 -1.12489 -1.11494 -1.11307 -1.10685 -1.10122 -0.68560 -0.68130 -0.67840 -0.67477 -0.66925 -0.66617 -0.66348 -0.66217 -0.65819 -0.65702 -0.65279 -0.65087 -0.64427 -0.64219 -0.63781 -0.63734 -0.56322 -0.55704 -0.55431 -0.54665 -0.53915 -0.53211 -0.52660 -0.52089 -0.51409 -0.50715 -0.50101 -0.49788 -0.49049 -0.48188 -0.47216 -0.45781 -0.45689 -0.45318 -0.45024 -0.44698 -0.44415 -0.44221 -0.44091 -0.43978 -0.43756 -0.42896 -0.42864 -0.42132 -0.41512 -0.11789 -0.09864 -0.08660 -0.07396 -0.07135 -0.06444 -0.05496 -0.05092 -0.03767 -0.01892 -0.01476 -0.01210 -0.00456 0.00052 0.00501 0.00794 0.01096 0.01750 0.02045 0.02370 0.02553 0.02942 0.03411 0.03898 0.04747 0.05526 0.05730 0.05927 0.06214 0.07028 0.07101 0.07768 0.07906 0.07971 0.08368 0.09275 0.09526 0.09807 0.10254 0.10497 0.10999 0.11458 0.11655 0.12198 0.12574 0.13023 0.13218 0.13417 0.13960 0.14307 0.14420 0.14636 0.15062 0.15594 0.15663 0.15702 0.15997 0.16437 0.16666 0.16989 0.17232 0.17733 0.18117 0.18509 0.19089 0.19315 0.19678 0.20295 0.20550 0.21063 0.21469 0.21912 0.22799 0.24211 0.24479 0.25666 0.25867 0.27045 0.29182 0.30939 0.31925 0.32777 0.32807 0.33631 0.34226 0.34868 0.35626 0.36010 0.37974 0.38477 0.40069 0.40828 0.40877 0.41460 0.41959 0.43126 0.43418 0.43618 0.44337 0.44733 0.46338 0.46433 0.46506 0.47379 0.47957 0.49070 0.49277 0.50122 0.51088 0.51418 0.51987 0.52538 0.53730 0.54328 0.55900 0.56792 0.57726 0.57984 0.59002 0.61236 0.61938 0.64158 0.80211 0.81254 0.82180 0.82679 0.84043 0.85251 0.86279 0.86851 0.87846 0.88184 0.88739 0.88948 0.89653 0.89810 0.90651 0.91012 0.91916 0.92135 0.92716 0.92982 0.93301 0.93686 0.94500 0.94978 0.95245 0.95912 0.96265 0.96868 0.97011 0.98420 0.98855 0.99154 0.99657 1.00104 1.00347 1.00684 1.01643 1.02534 1.04110 1.04927 1.05376 1.06665 1.07765 1.08745 1.10458 1.12240 1.12834 1.13357 1.14316 1.15274 1.16052 1.16705 1.17235 1.17955 1.19147 1.19959 1.20263 1.21083 1.21443 1.21975 1.22688 1.24607 1.24861 1.25475 1.26395 1.27169 1.27584 1.27902 1.28782 1.29676 1.30649 1.31367 1.32032 1.33600 1.34052 1.34545 1.35763 1.36674 1.37087 1.38200 1.38825 1.40161 1.40333 1.41281 1.42230 1.42688 1.42915 1.45128 1.45291 1.46420 1.46783 1.47675 1.49021 1.49444 1.50717 1.51278 1.51905 1.53016 1.54232 1.55395 1.56380 1.57136 1.57840 1.59210 1.60039 1.60389 1.62262 1.63915 1.65021 1.66024 1.67628 1.68498 1.69766 1.70338 1.70878 1.73280 1.74503 1.75058 1.76878 1.80104 1.81831 1.86321 1.90428 1.91455 1.91714 1.92289 1.92590 1.92988 1.93179 1.97768 2.05274 2.08035 2.10682 2.11853 2.13088 2.13378 2.15021 2.15844 2.17051 2.17528 2.18392 2.20470 2.21390 2.21450 2.22609 2.24485 2.25714 2.26280 2.26895 2.29754 2.30454 2.32830 2.33836 2.35677 2.38023 2.39765 2.41520 2.43015 2.43503 2.43757 2.44176 2.46099 2.49117 2.49580 2.53131 2.53877 2.55692 2.56627 2.58448 2.60080 2.62115 2.62787 2.63365 2.65366 2.65826 2.67862 2.69946 2.71017 2.72498 2.74167 2.74841 2.76057 2.80318 2.80975 2.93512 2.95197 2.96471 2.96727 2.97004 2.97517 2.97642 2.97931 2.98746 2.99325 3.00967 3.01788 3.02174 3.02283 3.02618 3.03244 3.03588 3.03880 3.04117 3.05618 3.06396 3.06907 3.08209 3.09250 3.09503 3.10667 3.12065 3.12844 3.17066 3.17625 3.18640 3.18968 3.19989 3.20100 3.20236 3.21150 3.21467 3.21586 3.21854 3.22766 3.23465 3.23982 3.25603 3.26858 3.49253 3.57135 3.57808 3.58221 3.58892 3.59576 3.60140 3.61306 3.61424 3.62929 3.64043 3.65131 3.66965 3.67260 3.68152 3.74712 3.74994 3.77852 3.78278 3.78361 3.79302 3.79926 3.80213 3.80607 3.81935 3.82758 3.84222 3.84922 3.85643 3.86470 3.87701 4.82289 4.83833 4.87273 4.87935 4.88708 4.90159 4.90494 4.91509 4.92194 4.93200 4.93484 4.94814 5.01141 5.03777 5.09821 5.23673 5.25398 5.26069 5.26796 5.28237 5.30244 5.30683 5.33847 5.35328 5.36372 5.36789 5.39144 5.39941 5.42810 5.50322 5.52710 5.53129 5.53315 5.53457 5.56278 5.56758 5.57682 5.58755 5.59643 5.60138 5.62206 5.64606 5.66163 5.66928 5.69905 49.74020 49.75892 49.76243 49.78387 49.78810 49.79289 49.80014 49.80331 49.80739 49.82600 49.83342 49.84535 49.85210 49.85833 49.86575 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 -0.788263 0.506185 0.312398 -0.745646 0.417896 -0.677815 0.364680 0.317371 0.314617 -0.818462 0.357942 -0.780862 0.454170 -0.704168 0.350996 0.352357 -0.623676 0.470765 0.444425 -0.705479 0.373060 0.331780 -0.628137 0.333736 0.475348 -0.775308 0.411126 0.394909 -0.616231 0.298175 0.300006 -0.594479 0.328002 0.358186 -0.687680 0.405610 0.335750 -0.719689 0.410817 0.328755 -0.712114 0.316578 0.380409 0.378117 0.418094 0.335751 1.00000 5.7363 -0.7431 1.4980 5.9751 -20.1761 -45.5538 -80.6992 12.6861 0.2362 -7.2156 28.6336 3.2559 -31.8895 12.6861 0.2362 -7.2156 373.5429 98.4550 4.7161 -30.3959 -110.8101 19.9110 39.6221 -45.0118 24.4177 -0.6337 -932.1257 -1585.6914 -985.4513 -122.9743 65.4273 73.4480 -165.7333 -10.7542 9.3198 -691.0976 -769.0912 -430.3552 -60.3646 12.7623 97.9567 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF125 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5566451 RMSD=7.189e-09 Dipole=-0.4038014,0.8063441,2.170925 Quadrupole=11.6134482,-15.3750641,3.7616158,-2.8018782,-13.2618877,15.872003 PG=C01 [X(H31O15)] 0 -1.0552306582 0.7666607643 -0.7809254096 0 -1.3245560336 2.3773271043 3.6964609885 0 -0.5789544213 3.92812536 0.4255003743 0 2.5917853135 0.7912183313 -2.5815023298 0 2.4211316998 1.366620963 -1.7823761591 0 -1.8675061422 -0.7885897949 2.4116857944 0 -0.9952452433 -0.9949484543 1.9935220798 0 3.0928213912 1.324919247 -3.2084398266 0 -2.0084409046 -1.4304724688 3.1160135132 0 -1.2132033366 1.993121108 2.8078649419 0 -1.5197385982 1.0723625543 2.8358142674 0 -0.31830633 3.0091464032 0.5457034198 0 -0.630085002 2.727179285 1.4481305364 0 2.9883480435 -0.2195980597 1.175795042 0 3.3806066356 -0.7054586443 0.419198531 0 2.052541735 -2.5465235181 -1.1410779452 0 -0.4771985622 -2.4488068863 -2.8395693627 0 -1.4036744661 -2.5264746363 -2.4628735243 0 -0.2871220901 -1.4428830065 -3.063728794 0 3.5480770783 -1.3956586737 -1.2677455424 0 3.322728082 -0.6454110453 -1.8684885087 0 4.3786775772 -1.7709424415 -1.5806549293 0 1.1558175375 -2.8883728297 -0.966054433 0 0.8270530251 -2.3539157909 -0.2132984928 0 0.199010929 -2.7110985667 -2.1012754934 0 0.3205121783 -0.9669784351 0.8655152582 0 1.1994771494 -0.6465571859 1.1509394455 0 -0.041098511 -0.2964070843 0.2413563265 0 -1.5542097628 3.0890820281 5.3451680682 0 -2.3108056015 3.6160472133 5.6226384007 0 -0.8589047928 3.2548113 5.9902066171 0 -0.0221359011 -0.0151067158 -3.1876281633 0 -0.4468109142 0.4142962769 -2.4143496426 0 0.9176782549 0.2522990428 -3.1465619971 0 2.1873352105 2.0568835206 -0.3121838213 0 1.3780474863 2.4896803006 0.0189259639 0 2.5220961015 1.4866472585 0.3987598656 0 -2.8152470679 -2.5473247447 -1.702058676 0 -3.1172732791 -1.8845750609 -1.0494214966 0 -3.5654562311 -3.0953717973 -1.9499206786 0 -3.3602114283 -0.5283393437 0.1403989156 0 -4.2401871719 -0.1540994879 0.2583121337 0 -1.973841857 0.5081006607 -0.5765132633 0 -2.9855781628 -0.6783153408 1.0395780842 0 -0.9176734425 1.6732238985 -0.4265614814 0 3.5809571465 -0.327361616 1.9272029446 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:-1.0552,.7667,-.7809;-1.3246,2.3773,3.6965;-.579,3.9281,.4255;2.5918,.7912,-2.5815;2.4211,1.3666,-1.7824;-1.8675,-.7886,2.4117;-.9952,-.9949,1.9935;3.0928,1.3249,-3.2084;-2.0084,-1.4305,3.116;-1.2132,1.9931,2.8079;-1.5197,1.0724,2.8358;-.3183,3.0091,.5457;-.6301,2.7272,1.4481;2.9883,-.2196,1.1758;3.3806,-.7055,.4192;2.0525,-2.5465,-1.1411;-.4772,-2.4488,-2.8396;-1.4037,-2.5265,-2.4629;-.2871,-1.4429,-3.0637;3.5481,-1.3957,-1.2677;3.3227,-.6454,-1.8685;4.3787,-1.7709,-1.5807;1.1558,-2.8884,-.9661;.8271,-2.3539,-.2133;.199,-2.7111,-2.1013;.3205,-.967,.8655;1.1995,-.6466,1.1509;-.0411,-.2964,.2414;-1.5542,3.0891,5.3452;-2.3108,3.616,5.6226;-.8589,3.2548,5.9902;-.0221,-.0151,-3.1876;-.4468,.4143,-2.4144;.9177,.2523,-3.1466;2.1873,2.0569,-.3122;1.378,2.4897,.0189;2.5221,1.4866,.3988;-2.8152,-2.5473,-1.7021;-3.1173,-1.8846,-1.0494;-3.5655,-3.0954,-1.9499;-3.3602,-.5283,.1404;-4.2402,-.1541,.2583;-1.9738,.5081,-.5765;-2.9856,-.6783,1.0396;-.9177,1.6732,-.4266;3.581,-.3274,1.9272; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF125/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 CONF125 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 1437.3415502375 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) -0.0469170345 0.000000 4.765897 0.000000 3.417186 3.695955 0.000000 4.067359 7.567450 5.379205 0.000000 3.667145 6.713372 4.520679 0.999407 0.000000 3.642988 3.459548 5.277566 6.878445 6.373971 0.000000 3.287008 3.792188 5.183497 6.081778 5.613025 0.989082 0.000000 4.838472 8.264287 5.784820 0.963807 1.576884 7.788298 7.011026 0.000000 4.574072 3.912027 6.164160 7.652430 7.172103 0.963303 1.573605 8.579847 0.000000 3.795863 0.974483 3.134035 6.705803 5.888226 2.884959 3.104709 7.428611 3.528222 0.000000 3.659239 1.575354 3.853579 6.806687 6.078218 1.940096 2.293104 7.607398 2.565448 0.970846 0.000000 2.707719 3.367344 0.962761 4.813237 3.952514 4.506075 4.311288 5.344717 5.401228 2.636384 3.230972 0.000000 2.998845 2.379007 1.578182 5.510566 4.647280 3.849712 3.779554 6.124542 4.686978 1.651589 2.335716 0.995533 0.000000 4.599129 5.630179 5.521974 3.911048 3.404204 5.042866 4.139911 4.649512 5.495322 5.021236 4.974703 4.664308 4.674475 0.000000 4.825359 6.510190 6.094938 3.444777 3.171914 5.614232 4.659440 4.167135 6.069620 5.838763 5.745787 5.243687 5.378415 0.981002 0.000000 4.556879 7.684457 7.162403 3.675068 3.982439 5.574875 4.639193 4.510459 5.988320 6.845993 6.455478 6.271493 6.458516 3.414413 2.754585 0.000000 3.861524 8.168799 7.164935 4.470238 4.906676 5.680225 5.073544 5.207890 6.233031 7.222599 6.759845 6.424529 6.722989 5.753480 5.342424 3.048607 0.000000 3.714176 7.873432 7.119321 5.194695 5.499856 5.195836 4.729889 5.967209 5.717599 6.945769 6.406340 6.393173 6.595095 6.152353 5.874673 3.700402 1.003140 0.000000 3.268527 7.833929 6.411522 3.675848 4.107288 5.736365 5.126195 4.371005 6.415006 6.865811 6.530728 5.731452 6.153366 5.495334 5.111439 3.223141 1.047979 1.667899 0.000000 5.109116 7.913363 6.945657 2.724497 3.027382 6.575355 5.606979 3.372699 7.077672 7.124901 6.972309 6.135130 6.467675 2.768990 1.830356 1.891338 4.447763 5.217942 4.235155 0.000000 4.726866 7.855117 6.434497 1.762546 2.206482 6.728962 5.803636 2.393852 7.340500 7.028855 6.966398 5.695722 6.164338 3.092053 2.289207 2.399318 4.316790 5.121579 3.885303 0.987191 0.000000 6.050319 8.808119 7.815507 3.280144 3.703644 7.477875 6.500458 3.726590 7.935357 8.043408 7.898158 7.030811 7.382028 3.455098 2.476048 2.491117 5.062005 5.897858 4.906813 0.963664 1.569936 0.000000 4.275778 7.457808 7.170112 4.267443 4.513577 4.995869 4.119614 5.150933 5.366683 6.609365 6.107392 6.264119 6.368058 3.881758 3.410825 0.975504 2.523889 2.987045 2.927756 2.835863 3.246655 3.466008 0.000000 3.688250 6.503868 6.469077 4.314457 4.341139 4.074486 3.168220 5.257224 4.469574 5.673342 5.152078 5.536277 5.540860 3.340073 3.104529 1.549095 2.933833 3.172776 3.193168 3.071496 3.447758 3.850137 0.979986 0.000000 3.925717 7.863020 7.146266 4.268748 4.654816 5.322908 4.597694 5.088162 5.808008 6.944328 6.453180 6.324185 6.546797 4.972642 4.527464 2.093953 1.034956 1.653312 1.664636 3.693426 3.752181 4.315617 1.495203 2.021503 0.000000 2.758431 4.680265 4.996468 4.486855 4.107264 2.685124 1.733320 5.434667 3.271634 3.858393 3.380460 4.039794 3.858740 2.787866 3.103509 3.085661 4.069375 4.059929 4.004331 3.892524 4.073264 4.806122 2.782829 1.828666 3.443627 0.000000 3.288312 4.689808 4.961532 4.235191 3.761604 3.319042 2.376579 5.145450 3.842756 3.941362 3.631477 4.004266 3.849379 1.839285 2.301356 3.096923 4.688657 4.834266 4.539553 3.453565 3.691225 4.339720 3.083716 2.216961 3.979971 0.978119 0.000000 1.789871 4.553446 4.262613 4.010429 3.594959 2.878947 2.113869 4.934698 3.663358 3.633557 3.284984 3.331089 3.308366 3.171218 3.450655 3.370086 3.783532 3.760675 3.506925 4.045729 3.986048 5.002839 3.099796 2.278978 3.372879 0.984887 1.577648 0.000000 6.570513 1.810406 5.085100 9.235884 8.340989 4.872352 5.312747 9.892996 5.059825 2.784838 3.219503 4.956683 4.021428 6.997561 7.938270 9.318803 9.940729 9.618870 9.636066 9.480341 9.474587 10.333732 9.105259 8.135920 9.600281 6.327203 6.255345 6.308719 0.000000 7.120471 2.493446 5.486980 9.966092 9.071129 5.468780 6.013524 10.603603 5.642868 3.429514 3.855192 5.487591 4.587093 7.909970 8.839874 10.137255 10.571354 10.194556 10.253831 10.340266 10.296296 11.209651 9.886143 8.918788 10.295183 7.110427 7.105489 7.029727 0.962870 0.000000 7.216486 2.499616 5.612279 9.562988 8.645053 5.492921 5.835455 10.195868 5.615541 3.441611 3.892297 5.476789 4.578341 7.074704 8.043216 9.642988 10.518646 10.255467 10.216115 9.681231 9.718893 10.488490 9.496704 8.531339 10.108578 6.743663 6.547986 6.806559 0.962803 1.540654 0.000000 2.733251 7.403426 5.377158 2.801809 3.139022 5.946090 5.362028 3.391027 6.759036 6.434093 6.301370 4.813688 5.420331 5.305119 5.006440 3.860146 2.500225 2.956499 1.457434 4.282323 3.650415 5.003247 3.818196 3.877859 2.915037 4.177492 4.551290 3.440556 9.208249 9.800208 9.778814 0.000000 1.778317 6.478112 4.519868 3.066444 3.087298 5.172613 4.660052 3.740162 6.035460 5.509226 5.398930 3.938486 4.505749 5.009119 4.892031 4.078534 2.894667 3.092907 1.973907 4.533185 3.953526 5.362430 3.946340 3.759036 3.206742 3.640634 4.067796 2.778934 8.281964 8.849794 8.881155 0.981170 0.000000 3.123007 7.508017 5.339592 1.847258 2.315834 6.303556 5.624533 2.426024 7.114334 6.559445 6.511707 4.770816 5.443510 4.815925 4.438239 3.625367 3.055470 3.684792 2.081357 3.628321 2.867685 4.303962 3.830815 3.924870 3.223481 4.235565 4.399531 3.563470 9.288006 9.931605 9.780177 0.977979 1.556987 0.000000 3.521168 5.339035 3.420246 2.629695 1.640911 5.653134 4.975819 3.121534 6.443503 4.615456 4.962013 2.814430 3.389079 2.835149 3.096668 4.679379 5.812802 6.207092 5.093359 3.832070 3.318674 4.589472 5.093833 4.616849 5.466986 3.743761 3.228805 3.287902 6.860774 7.608310 7.101742 4.176492 3.749123 3.591971 0.000000 3.086973 4.565189 2.462577 3.334690 2.365159 5.196727 4.655554 3.835754 6.035549 3.839184 4.282618 1.850664 2.476212 3.357321 3.792015 5.211900 6.000132 6.249729 5.266935 4.632538 4.144021 5.451178 5.472022 4.880363 5.738770 3.712625 3.339061 3.134603 6.109523 6.802789 6.422272 4.303076 3.682140 3.903605 0.975650 0.000000 3.835010 5.144402 3.946903 3.061118 2.186768 5.338275 4.590564 3.655649 6.034801 4.473563 4.737858 3.226063 3.546314 1.931954 2.354312 4.342585 5.913573 6.301251 5.335043 3.483901 3.213580 4.239914 4.782284 4.242371 5.409988 3.329431 2.620240 3.126344 6.606892 7.428337 6.769184 4.646564 4.228230 4.082533 0.970915 1.568182 0.000000 3.863760 7.457772 7.173491 6.415239 6.537973 4.573211 4.402226 7.222792 5.011199 6.597091 5.947501 6.493190 6.520661 6.883464 6.803000 4.900007 2.601943 1.603687 3.076581 6.481270 6.428041 7.236716 4.053069 3.939564 3.044987 4.350048 5.279254 4.066865 9.111679 9.586073 9.831734 4.052223 3.858503 4.884590 6.939475 6.776203 7.012389 0.000000 3.369445 6.625786 6.511985 6.488489 6.463855 3.839579 3.814963 7.316248 4.334347 5.791431 5.137183 5.858938 5.804494 6.708379 6.765324 5.212827 3.239287 2.312207 3.501754 6.686823 6.609086 7.515610 4.390201 4.059198 3.575930 4.040710 5.000861 3.694758 8.250528 8.684677 9.003882 4.200799 3.778784 5.024447 6.649623 6.362656 6.727916 0.977953 0.000000 4.752166 8.176411 7.993205 7.308632 7.468379 5.218035 5.154464 8.090458 5.555167 7.352712 6.667700 7.351004 7.352908 7.809771 7.718303 5.702400 3.278240 2.293483 3.836504 7.345525 7.311363 8.062241 4.827139 4.781187 3.787055 5.249523 6.190042 5.005696 9.772968 10.196124 10.521210 4.855417 4.717988 5.721656 7.894462 7.714104 7.973048 0.961564 1.574101 0.000000 2.799786 5.023183 5.260870 6.676544 6.380585 2.730319 3.040535 7.502728 3.390488 4.252385 3.635224 4.683083 4.445464 6.439843 6.748906 5.917191 4.569482 3.820682 4.532847 7.103490 6.979328 8.024742 5.214261 4.581595 4.738946 3.777026 4.671823 3.328738 6.590675 6.952132 7.401960 4.741510 3.987882 5.451041 6.137058 5.619101 6.223220 2.787102 1.820458 3.316808 0.000000 3.474444 5.170096 5.486086 7.458822 7.130930 3.266376 3.774603 8.244931 3.843992 4.502600 3.943167 5.046768 4.769725 7.286823 7.642407 6.876076 5.387266 4.591168 5.321996 8.032894 7.871617 8.959956 6.171887 5.544234 5.640246 4.672199 5.534370 4.201534 6.603696 6.834655 7.477189 5.448466 4.675029 6.193699 6.821067 6.213810 6.959903 3.406029 2.442468 3.739336 0.963492 0.000000 0.975953 4.708916 3.827050 4.994506 4.637559 3.259148 3.133989 5.767608 4.170613 3.773311 3.488349 3.202405 3.290771 5.312575 5.579811 5.085393 4.013062 3.618300 3.582960 5.881640 5.572562 6.823257 4.634926 4.020955 4.172461 3.085347 3.793057 2.247585 6.473320 6.942792 7.204812 3.301639 2.391289 3.877044 4.447920 3.939082 4.703421 3.363100 2.693692 4.171870 1.873551 2.504349 0.000000 3.021329 4.376639 5.233376 6.810194 6.432550 1.773394 2.229729 7.681507 2.414979 3.661246 2.905172 4.577731 4.160848 5.993060 6.396399 5.798975 4.947160 4.264420 4.970247 6.966131 6.946414 7.892510 5.104711 4.348965 4.913123 3.323230 4.186657 3.074569 5.897474 6.316748 6.670903 5.204912 4.423659 5.798726 6.005631 5.488092 5.952494 3.322466 2.415849 3.887869 0.985579 1.568191 2.245650 0.000000 0.983032 4.202455 2.434198 4.211651 3.616609 3.875352 3.603049 4.893284 4.834516 3.263616 3.371441 1.757620 2.169792 4.626805 4.984842 5.209509 4.796641 4.692572 4.130662 5.483481 5.043434 6.422270 5.039701 4.394019 4.824307 3.189551 3.514573 2.256977 5.976847 6.504475 6.609068 3.357966 2.399565 3.575744 3.130712 2.476973 3.542313 4.800074 4.228963 5.663116 3.336812 3.853214 1.579712 3.457677 0.000000 5.479515 5.874494 6.137519 4.749537 4.239782 5.489372 4.625116 5.416930 5.819922 5.398535 5.366740 5.314610 5.224233 0.963023 1.567538 4.083513 6.609938 6.996815 6.412162 3.368981 3.817736 3.876255 4.561910 4.033938 5.774807 3.488093 2.525058 3.995288 7.051561 7.994972 7.003737 6.264286 5.968421 5.759527 3.555511 4.053401 2.597682 7.681875 7.493430 8.588666 7.170278 7.999095 6.149991 6.635543 5.457126 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:.1454,.6865,-1.3509;4.5653,-.3879,.0719;2.4724,-1.3374,-2.8227;-2.6144,-2.3013,-1.3627;-1.6386,-2.5175,-1.3586;2.1991,1.7067,1.4798;1.4446,1.0879,1.6416;-3.0322,-2.9067,-1.9854;2.4912,2.0352,2.3369;3.6349,-.196,-.1454;3.3184,.4926,.4614;2.0191,-1.1602,-1.992;2.7075,-.8719,-1.3331;-.2966,-2.6659,1.7664;-1.2771,-2.6912,1.7879;-2.9185,-.4792,1.8144;-3.2708,1.9171,-.0371;-2.6685,2.7192,-.0298;-3.0239,1.3169,-.8599;-3.0077,-2.3062,1.3333;-3.0291,-2.3757,.3488;-3.7468,-2.8242,1.6711;-2.6158,.4437,1.9047;-1.6381,.3913,1.8639;-3.0686,1.3486,.8038;.0813,.0623,1.3352;.1376,-.894,1.5327;.0528,.1522,.3548;6.2995,-.7233,.4689;7.0576,-.3354,.0196;6.6314,-1.493,.9425;-2.5186,.4444,-1.9123;-1.5407,.5219,-1.8916;-2.7035,-.5099,-1.8045;-.0541,-2.8165,-1.0543;.7196,-2.3459,-1.4174;.1019,-2.9399,-.104;-1.5555,3.8726,.0216;-.6036,3.7506,-.1664;-1.7418,4.8154,.0538;1.0904,3.1897,-.5267;1.6936,3.7766,-.9959;.5202,1.5867,-1.3111;1.5865,2.8144,.2377;.819,.1042,-1.7676;.0229,-3.2335,2.4758; 0.3200392 0.2108462 0.1664364 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= 5.90D-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= 914 912 912 912 914 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.56940571304 -1147.59949006806 -0.030084355018 -1147.59962964048 -0.000139572413 -1147.59970079836 -0.000071157887 -1147.59971604036 -0.000015241996 -1147.59971636167 -0.000000321307 -1147.59971643058 -0.000000068912 -1147.59971643541 -0.000000004836 -1147.59971643548 -0.000000000066 -1147.59971644 9 1.143746755119e+03 -5.571704124090e+03 1.843063019333e+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. PT3968S Tue Nov 5 12:43:36 2024 -19.27428 -19.25945 -19.25611 -19.25513 -19.25355 -19.24734 -19.24638 -19.24623 -19.24062 -19.24045 -19.23921 -19.23283 -19.22986 -19.22162 -19.21650 -1.18146 -1.15370 -1.15089 -1.14167 -1.13882 -1.13743 -1.13569 -1.13234 -1.13069 -1.12811 -1.12380 -1.11392 -1.11191 -1.10569 -1.10016 -0.68503 -0.67944 -0.67657 -0.67429 -0.66762 -0.66453 -0.66190 -0.66082 -0.65583 -0.65541 -0.65103 -0.64942 -0.64365 -0.64163 -0.63669 -0.63618 -0.56275 -0.55720 -0.55381 -0.54622 -0.53876 -0.53186 -0.52620 -0.52039 -0.51380 -0.50712 -0.50128 -0.49810 -0.49109 -0.48196 -0.47188 -0.45730 -0.45637 -0.45267 -0.44974 -0.44664 -0.44380 -0.44303 -0.44076 -0.43971 -0.43726 -0.43008 -0.42979 -0.42193 -0.41583 -0.11838 -0.09936 -0.08705 -0.07502 -0.07191 -0.06536 -0.05585 -0.05185 -0.03861 -0.02004 -0.01533 -0.01298 -0.00536 -0.00036 0.00441 0.00734 0.01023 0.01671 0.01949 0.02290 0.02506 0.02838 0.03308 0.03751 0.04609 0.05338 0.05538 0.05719 0.05968 0.06776 0.06977 0.07610 0.07744 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1.43695 1.44193 1.44555 1.45419 1.46522 1.47186 1.47414 1.48636 1.48949 1.49778 1.50480 1.51113 1.52017 1.52564 1.54442 1.55524 1.56147 1.56357 1.57777 1.58433 1.58951 1.60232 1.61954 1.62728 1.63277 1.64583 1.66455 1.66768 1.68293 1.69796 1.71074 1.73374 1.75294 1.76860 1.77820 1.79530 1.79934 1.83225 1.83554 1.85099 1.86342 1.88933 1.91381 1.93127 1.94668 1.96295 1.97279 1.98081 1.99405 2.02909 2.04165 2.06280 2.07071 2.08170 2.09141 2.09469 2.11530 2.12493 2.14232 2.16120 2.17539 2.19685 2.21498 2.23317 2.24591 2.25198 2.29624 2.56670 2.59775 2.60670 2.61079 2.62994 2.63616 2.64966 2.66632 2.67010 2.67496 2.68682 2.69290 2.69892 2.70700 2.71820 2.73426 2.74434 2.75894 2.78218 2.79053 2.81091 2.82191 2.82851 2.85478 2.88043 2.89024 2.89786 2.91765 2.93146 2.93800 2.96036 2.98676 3.00924 3.02340 3.03087 3.04128 3.06183 3.07107 3.07750 3.09537 3.10577 3.10798 3.11311 3.12143 3.12817 3.14699 3.15023 3.15914 3.16187 3.16967 3.18317 3.19472 3.20015 3.20233 3.20935 3.21524 3.22158 3.22539 3.22934 3.23382 3.24003 3.24420 3.25224 3.26728 3.27181 3.28063 3.28733 3.29276 3.29306 3.29818 3.30471 3.30873 3.31138 3.32127 3.32495 3.33092 3.34451 3.34729 3.35157 3.35226 3.35603 3.36549 3.37265 3.38201 3.38359 3.38798 3.39621 3.39881 3.40466 3.41098 3.41958 3.42224 3.42773 3.44665 3.45593 3.46460 3.47231 3.47311 3.48827 3.50002 3.51655 3.52072 3.53586 3.55382 3.55843 3.57191 3.59039 3.67688 3.67883 3.70190 3.71812 3.73533 3.74657 3.75737 3.78266 3.78527 3.81651 3.83158 3.84546 3.85822 3.86824 3.88359 3.88959 3.89348 3.90351 3.91077 3.91625 3.94120 3.94493 3.95628 3.96607 3.98271 3.98722 3.99819 4.00388 4.01116 4.01565 4.02873 4.03891 4.04180 4.05736 4.06572 4.07384 4.08407 4.09397 4.11614 4.12059 4.12720 4.13376 4.15023 4.18494 4.19897 4.20389 4.22525 4.23224 4.23952 4.24735 4.25933 4.26795 4.27847 4.29130 4.30323 4.30909 4.31734 4.33096 4.33921 4.35314 4.36558 4.46418 4.50927 4.51417 4.51751 4.53328 4.54006 4.54498 4.54894 4.55359 4.58425 4.61463 4.63624 4.64646 4.64872 4.66682 4.67088 4.70385 4.70764 4.71256 4.72644 4.73498 4.75442 4.76435 4.77036 4.78046 4.79006 4.80071 4.81446 4.81863 4.84055 4.84667 4.89758 4.92565 4.95437 4.97919 4.99884 5.01035 5.01561 5.01656 5.02393 5.03237 5.03345 5.03906 5.05820 5.06504 5.07927 5.09152 5.09236 5.09436 5.09917 5.10547 5.11015 5.12180 5.12436 5.12506 5.13588 5.14230 5.14347 5.15093 5.15587 5.16037 5.16410 5.17397 5.17627 5.19057 5.19221 5.19947 5.20349 5.21452 5.22328 5.22517 5.23503 5.24108 5.24710 5.24921 5.25749 5.26316 5.27496 5.28105 5.29389 5.29687 5.29805 5.30433 5.30893 5.31463 5.32639 5.33118 5.33641 5.34677 5.35116 5.35780 5.35868 5.36527 5.37140 5.37456 5.38170 5.38483 5.39204 5.41099 5.42676 5.42869 5.43961 5.44299 5.44553 5.45438 5.45669 5.46019 5.46361 5.46619 5.47249 5.47511 5.47602 5.47868 5.48179 5.48516 5.49816 5.50000 5.50815 5.52016 5.52578 5.54382 5.55839 5.56021 5.57126 5.58244 5.58440 5.60024 5.61881 5.62852 5.63611 5.64829 5.65066 5.65300 5.65632 5.66804 5.67194 5.68417 5.68708 5.70408 5.70772 5.73125 5.74060 5.75330 5.76685 5.79226 5.79852 5.81107 5.82384 5.83788 5.87002 6.59932 6.65176 6.80232 6.81737 6.82442 6.84225 6.84893 6.85491 6.86612 6.87276 6.88556 6.89000 6.89382 6.89553 6.90327 6.90719 6.91544 6.92026 6.92380 6.93248 6.95066 6.96281 6.96378 6.97801 6.98603 7.00690 7.00924 7.02106 7.03011 7.05012 7.09377 14.21936 14.23070 14.23663 14.23838 14.24346 14.24584 14.25422 14.25885 14.26616 14.26649 14.27564 14.27797 14.28110 14.28512 14.28778 14.29493 14.30116 14.30343 14.31100 14.31489 14.32120 14.32489 14.33008 14.33297 14.33571 14.33737 14.34351 14.34632 14.35458 14.35841 14.36397 14.36454 14.37076 14.37317 14.37585 14.38153 14.38507 14.39234 14.39685 14.41009 14.41551 14.42477 14.43154 14.44561 14.47161 14.54878 14.55396 14.55793 14.56205 14.56859 14.57157 14.57674 14.58011 14.58586 14.59167 14.60947 14.61878 14.63348 14.64763 14.73485 14.78292 14.91969 14.92232 14.92663 14.93004 14.93471 14.93923 14.94485 14.94980 14.96103 14.96380 14.97287 14.97651 14.98659 15.00561 49.85386 49.88032 49.89276 49.89735 49.90428 49.92314 49.93076 49.93764 49.93933 49.95163 49.96861 49.98077 49.98518 49.99150 50.01143 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 -0.738960 0.435558 0.255086 -0.780029 0.495276 -0.678136 0.429876 0.281690 0.272849 -0.741153 0.324687 -0.758618 0.494195 -0.653597 0.365359 0.352018 -0.764579 0.491581 0.561577 -0.684461 0.412817 0.288098 -0.701567 0.356791 0.571503 -0.838251 0.393598 0.469737 -0.503019 0.247570 0.248134 -0.715809 0.377607 0.372615 -0.672255 0.390681 0.299223 -0.648384 0.405883 0.251901 -0.678470 0.266035 0.348028 0.406862 0.400403 0.290052 1.00000 5.3084 -0.6183 1.4455 5.5363 -20.5371 -45.8735 -80.0083 12.0060 0.2523 -6.8651 28.2692 2.9328 -31.2020 12.0060 0.2523 -6.8651 355.8923 96.1052 4.4024 -30.8612 -104.9036 19.4686 37.1600 -44.0106 23.4202 -0.8927 -1013.2511 -1597.3466 -980.8495 -116.1839 63.0191 68.0568 -160.2871 -11.2364 10.3600 -692.6898 -761.8366 -429.3207 -58.9988 12.8682 94.7220 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF125 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5997164 RMSD=5.988e-09 Dipole=-0.390699,0.7164241,2.0195143 Quadrupole=10.966736,-14.8144686,3.8477326,-2.691442,-12.939001,15.6890063 PG=C01 [X(H31O15)] 0 -1.0552306582 0.7666607643 -0.7809254096 0 -1.3245560336 2.3773271043 3.6964609885 0 -0.5789544213 3.92812536 0.4255003743 0 2.5917853135 0.7912183313 -2.5815023298 0 2.4211316998 1.366620963 -1.7823761591 0 -1.8675061422 -0.7885897949 2.4116857944 0 -0.9952452433 -0.9949484543 1.9935220798 0 3.0928213912 1.324919247 -3.2084398266 0 -2.0084409046 -1.4304724688 3.1160135132 0 -1.2132033366 1.993121108 2.8078649419 0 -1.5197385982 1.0723625543 2.8358142674 0 -0.31830633 3.0091464032 0.5457034198 0 -0.630085002 2.727179285 1.4481305364 0 2.9883480435 -0.2195980597 1.175795042 0 3.3806066356 -0.7054586443 0.419198531 0 2.052541735 -2.5465235181 -1.1410779452 0 -0.4771985622 -2.4488068863 -2.8395693627 0 -1.4036744661 -2.5264746363 -2.4628735243 0 -0.2871220901 -1.4428830065 -3.063728794 0 3.5480770783 -1.3956586737 -1.2677455424 0 3.322728082 -0.6454110453 -1.8684885087 0 4.3786775772 -1.7709424415 -1.5806549293 0 1.1558175375 -2.8883728297 -0.966054433 0 0.8270530251 -2.3539157909 -0.2132984928 0 0.199010929 -2.7110985667 -2.1012754934 0 0.3205121783 -0.9669784351 0.8655152582 0 1.1994771494 -0.6465571859 1.1509394455 0 -0.041098511 -0.2964070843 0.2413563265 0 -1.5542097628 3.0890820281 5.3451680682 0 -2.3108056015 3.6160472133 5.6226384007 0 -0.8589047928 3.2548113 5.9902066171 0 -0.0221359011 -0.0151067158 -3.1876281633 0 -0.4468109142 0.4142962769 -2.4143496426 0 0.9176782549 0.2522990428 -3.1465619971 0 2.1873352105 2.0568835206 -0.3121838213 0 1.3780474863 2.4896803006 0.0189259639 0 2.5220961015 1.4866472585 0.3987598656 0 -2.8152470679 -2.5473247447 -1.702058676 0 -3.1172732791 -1.8845750609 -1.0494214966 0 -3.5654562311 -3.0953717973 -1.9499206786 0 -3.3602114283 -0.5283393437 0.1403989156 0 -4.2401871719 -0.1540994879 0.2583121337 0 -1.973841857 0.5081006607 -0.5765132633 0 -2.9855781628 -0.6783153408 1.0395780842 0 -0.9176734425 1.6732238985 -0.4265614814 0 3.5809571465 -0.327361616 1.9272029446