Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OH3O CONF141 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 1 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3086,2.5568,-3.6185;-.2577,3.4251,-1.1812;2.0631,-2.5951,-.6484;1.3209,.3552,.4542;.4549,.168,.8775;-1.2289,-2.8738,1.5798;-.4136,-3.0255,2.1086;1.5631,1.2565,.7744;-1.9391,-3.3394,2.0327;-.5766,3.4455,-.2499;-1.0015,4.3024,-.1399;1.6901,-2.8611,-1.5132;1.8618,-2.1062,-2.0851;1.0825,-2.8581,3;1.4685,-3.6414,3.4044;.8964,3.2094,.7331;-1.4435,-.3544,-1.9366;-1.3026,-1.3247,-1.5579;-1.8143,.2618,-1.2001;.9072,.5004,-2.2388;.8046,1.4449,-2.4791;1.1378,.4908,-1.2804;1.7032,2.9245,1.2107;1.4517,2.9436,2.1395;-.4903,.0032,-2.1347;2.5774,-1.9455,.9488;3.5256,-1.8344,1.0744;2.2113,-1.0354,.8228;.3953,-.4215,4.229;-.2465,-.6178,4.9184;.7025,-1.2967,3.9257;-2.268,1.2299,-.115;-1.7296,2.044,-.2058;-1.9208,.8075,.6971;.2022,3.0868,-2.7992;-.6875,2.9399,-3.1995;.6377,3.7593,-3.3329;-1.02,-.1428,1.8874;-1.2048,-1.0949,1.7567;-.5809,-.0988,2.7647;-.9902,-2.6746,-1.1409;-1.113,-2.7759,-.1736;-2.7547,2.5857,-2.7649;-.0179,-2.777,-1.2858;-2.2844,1.6187,-3.8361;1.7104,-2.5751,2.2954; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521558/Gau-1808224.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521558/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF141/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2OH3O CONF141 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 4 4 5 6 6 6 6 7 8 10 10 10 12 12 14 14 14 16 17 17 17 18 19 20 20 20 21 23 26 26 26 29 29 29 32 32 34 35 35 38 38 41 41 36 43 45 10 35 12 26 5 8 22 28 38 7 9 39 42 14 23 11 16 33 13 44 15 31 46 23 18 19 25 41 32 21 22 25 35 24 27 28 46 30 31 40 33 34 38 36 37 39 40 42 44 1.7177 0.9635 0.9633 0.9847 1.7157 0.9786 1.7993 0.9819 0.9866 1.7496 1.6919 1.8143 0.9836 0.9624 1.7878 1.76 1.7495 1.7299 0.9628 1.7866 1.8154 0.9625 1.7252 0.9623 1.8546 0.9853 0.9798 1.0511 1.0293 1.0372 1.4469 1.5233 0.98 0.9857 1.487 1.778 0.9625 0.9629 0.989 1.7209 0.9621 0.9758 1.7893 0.9803 0.979 1.7695 0.9866 0.9627 0.9786 0.982 0.9803 0.9884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 43 5 5 5 8 8 22 7 7 7 9 9 39 2 2 2 11 11 16 3 3 13 7 7 7 15 15 31 18 18 19 21 21 22 8 8 16 3 3 3 27 27 28 30 30 31 19 19 33 2 2 2 21 21 36 5 5 5 34 34 39 18 18 42 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 22 28 22 28 28 9 39 42 39 42 42 11 16 33 16 33 33 13 44 44 15 31 46 31 46 46 19 25 25 22 25 25 16 24 24 27 28 46 28 46 46 31 40 40 33 34 34 21 36 37 36 37 37 34 39 40 39 40 40 42 44 44 102.3659 104.3939 103.9474 104.5243 110.4824 102.3319 106.0553 123.4317 109.5571 106.4981 95.1114 119.3192 116.4057 122.9834 92.4255 105.6337 104.5182 102.274 114.7496 113.8346 114.0938 104.1208 104.3358 102.5136 118.6344 99.1882 102.0164 123.8959 106.1816 104.2211 110.0684 105.2996 105.1456 105.7993 103.9422 98.5393 95.2034 103.9631 104.442 116.032 96.5063 114.7399 105.9577 115.8665 104.4741 104.4684 105.0267 94.5393 107.3487 102.1891 103.9067 95.9181 99.8037 120.4184 103.9494 126.2738 106.6815 86.9848 104.2254 97.242 109.6633 143.5605 104.321 110.7107 105.4719 104.9033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 10 12 4 6 4 10 17 17 20 4 17 4 14 10 32 1 6 29 6 12 14 10 12 4 6 4 10 17 17 20 4 17 4 14 10 32 1 6 29 6 12 14 2 3 5 7 8 16 18 19 21 22 25 28 31 33 34 36 39 40 42 44 46 2 3 5 7 8 16 18 19 21 22 25 28 31 33 34 36 39 40 42 44 46 35 26 38 14 23 23 41 32 35 20 20 26 29 32 38 35 38 38 41 41 26 35 26 38 14 23 23 41 32 35 20 20 26 29 32 38 35 38 38 41 41 26 3 2 1 2 1 3 4 1 8 2 1 6 1 1 13 6 13 7 2 2 19 3 2 1 2 1 3 4 1 8 2 1 6 1 1 13 6 13 7 2 2 19 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.6567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.2671 187.0251 166.0097 170.1795 170.2184 179.1751 178.9534 179.2418 180.294 184.1008 170.6116 167.3695 185.1425 165.9786 170.67 174.9978 166.0862 176.8597 176.8373 170.3174 173.374 176.7029 184.4092 175.9445 175.6885 179.9488 186.2658 184.0243 194.8636 188.4664 174.1515 172.8455 177.2878 175.0468 179.6868 184.8127 189.2824 184.9552 176.8203 180.8608 179.4951 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 43 43 43 45 45 45 5 5 8 8 28 28 5 5 22 22 28 28 5 5 5 8 8 8 22 22 22 8 8 8 22 22 22 28 28 28 9 9 9 39 39 39 42 42 42 7 7 7 9 9 9 42 42 42 7 7 9 9 39 39 2 2 11 11 33 33 2 2 11 11 16 16 11 11 11 16 16 16 33 33 33 13 13 13 44 44 44 3 3 13 13 7 7 7 15 15 15 31 31 31 7 7 15 15 46 46 18 18 19 19 18 18 25 25 19 19 25 25 22 22 22 25 25 25 30 30 30 31 31 31 19 19 19 33 33 33 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 14 14 14 14 14 14 14 14 14 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 23 23 23 23 23 23 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 26 26 26 26 26 26 41 41 41 41 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 20 20 20 20 32 32 32 32 41 41 41 41 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 38 38 38 2 21 37 2 21 37 21 25 21 25 21 25 16 24 16 24 16 24 3 27 46 3 27 46 3 27 46 34 39 40 34 39 40 34 39 40 15 31 46 15 31 46 15 31 46 5 34 40 5 34 40 5 34 40 18 44 18 44 18 44 8 24 8 24 8 24 19 34 19 34 19 34 21 36 37 21 36 37 21 36 37 27 28 46 27 28 46 18 42 18 42 3 27 28 3 27 28 3 27 28 30 40 30 40 30 40 21 22 21 22 33 34 33 34 42 44 42 44 2 36 37 2 36 37 5 34 39 5 34 39 5 39 40 5 39 40 -7.1491 89.7376 -132.8669 -113.9907 -17.104 120.2915 96.5689 -9.205 -15.7297 -121.5037 -152.8195 101.4066 -61.7506 43.5488 52.2688 157.5682 -178.0866 -72.7872 93.4716 -147.7479 -22.1334 -149.3839 -30.6034 95.0111 -21.7987 96.9819 -137.4037 81.5146 -168.307 -62.1728 -32.9203 77.258 -176.6077 -150.8435 -40.6652 65.4691 48.2762 -89.1214 165.4365 165.2875 27.8899 -77.5522 -104.0502 118.5522 13.11 68.9898 160.155 -30.2768 178.9246 -89.9102 79.6581 -50.4869 40.6782 -149.7535 -112.6122 -0.7549 107.8199 -140.3228 -16.0397 95.8176 -76.4414 179.277 167.4221 63.1405 32.6771 -71.6045 24.4685 130.4434 139.1997 -114.8254 -87.1486 18.8263 -177.5895 -73.0388 43.6897 57.7471 162.2977 -80.9738 -59.2808 45.2698 161.9983 -70.5197 40.0035 147.9409 -175.9452 -65.4219 42.5154 91.6437 -24.4642 -16.2468 -132.3547 -31.4797 -173.1856 70.9355 93.1463 -48.5596 -164.4384 -132.4281 85.866 -30.0128 74.5014 -30.0329 -59.0947 -163.629 178.1624 73.628 -172.7674 -64.7273 -58.2627 49.7774 134.4299 26.0007 22.3212 -86.108 -6.1432 -118.8115 106.5173 -6.1509 -25.3474 -125.9688 111.2849 74.9863 -25.635 -148.3814 -178.9364 89.528 -74.0901 -74.0232 -165.5588 30.8232 58.2153 -44.5158 150.6696 -50.664 -153.3951 41.7904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1474.7014782344 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= 8.61D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 36 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00106 0.00231 0.00241 0.00278 0.00304 0.00332 0.00353 0.00376 0.00418 0.00440 0.00469 0.00528 0.00548 0.00595 0.00672 0.00748 0.00907 0.00998 0.01143 0.01215 0.01419 0.01476 0.01767 0.01866 0.01981 0.02199 0.02314 0.02615 0.02728 0.02791 0.02836 0.02986 0.03075 0.03210 0.03334 0.03408 0.03483 0.03611 0.03722 0.03834 0.03959 0.04007 0.04161 0.04230 0.04336 0.04421 0.04495 0.04554 0.04581 0.04654 0.04731 0.04913 0.04920 0.04973 0.05069 0.05120 0.05237 0.05385 0.05453 0.05484 0.05575 0.05670 0.05747 0.05872 0.05947 0.06022 0.06104 0.06136 0.06176 0.06312 0.06361 0.06449 0.06502 0.06574 0.06633 0.06720 0.06798 0.06967 0.06999 0.07049 0.07194 0.07217 0.07346 0.07468 0.07632 0.07802 0.07998 0.08123 0.08358 0.08538 0.09051 0.09297 0.09626 0.09779 0.10039 0.10665 0.12106 0.13638 0.15707 0.24963 0.35070 0.36763 0.37783 0.40573 0.43119 0.44710 0.45395 0.45572 0.47225 0.47393 0.47894 0.48323 0.48614 0.49031 0.49405 0.49719 0.50318 0.50900 0.51033 0.51413 0.52192 0.54644 0.54808 0.54867 0.54923 0.54953 0.54979 0.54995 0.55071 0.55447 0.57328 -1.15676935e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.35206 1.82489 1.83418 1.86215 3.31798 1.85128 3.48286 1.85805 1.85922 3.27200 3.30510 3.42066 1.86052 1.82389 3.42771 3.33738 3.35599 3.36322 1.82462 3.39086 3.37983 1.83647 3.38868 1.82382 3.44869 1.86384 1.85676 1.95997 1.95784 1.94821 2.85126 2.85502 1.85378 1.87004 2.88420 3.41944 1.82395 1.82452 1.86395 3.31827 1.82354 1.85330 3.44113 1.85944 1.85336 3.36529 1.86272 1.82390 1.85235 1.85492 1.85782 1.86381 1.93528 1.77317 1.83054 1.84264 1.95696 1.81844 1.84046 2.28684 1.71171 1.85851 1.65179 2.04971 2.09668 2.09320 1.67140 1.84992 1.91008 1.85511 1.99258 1.98619 1.86471 1.80909 1.80063 1.72017 2.08782 1.69642 1.81532 2.11410 1.85536 1.86600 1.92589 1.82612 1.83325 1.86148 1.77763 1.72887 1.65776 1.92591 1.83545 2.01316 1.69139 2.03625 1.85049 2.00399 1.81273 1.83579 1.95816 1.64604 1.84414 1.80971 1.84402 1.62739 1.85794 2.12724 1.74235 2.19257 1.86303 1.43080 1.87182 1.67940 1.92386 2.52191 1.81827 1.91009 1.74974 1.83632 2.97948 2.98025 3.23444 2.89500 2.94789 2.97894 3.05705 3.10271 3.15562 3.21270 3.20492 2.91956 2.93737 3.09320 2.92468 2.94224 3.07826 2.87939 3.06790 2.95349 2.96958 3.07396 3.08309 3.14445 3.08038 3.11612 3.14409 3.30290 3.23333 3.50520 3.28325 3.06577 3.00909 3.14318 3.07944 3.26119 3.13956 3.32484 3.27513 3.13108 3.11676 3.11423 0.77768 2.42149 -1.56193 -1.13278 0.51103 2.81079 1.80862 -0.01626 -0.19363 -2.01851 -2.59345 1.86486 -1.14494 0.72068 0.87906 2.74469 2.86168 -1.55587 1.64558 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0.00026 -0.00052 -0.00070 -0.00053 -0.00071 -0.00078 -0.00096 -0.00004 0.00012 0.00010 0.00032 0.00047 0.00046 -0.00010 0.00006 0.00004 0.00000 -0.00018 -0.00024 -0.00001 -0.00018 -0.00025 -0.00004 -0.00022 -0.00028 -0.00067 -0.00083 -0.00059 -0.00023 -0.00038 -0.00015 -0.00004 -0.00019 0.00004 -0.00005 -0.00075 0.00018 0.00006 -0.00064 0.00029 0.00034 -0.00036 0.00057 -0.00014 -0.00004 0.00055 0.00066 -0.00003 0.00008 -0.00000 -0.00008 -0.00012 -0.00020 0.00022 0.00014 0.00009 0.00021 0.00007 0.00019 -0.00010 0.00002 0.00001 0.00011 0.00010 -0.00008 0.00002 0.00001 0.00002 0.00012 0.00011 0.00013 0.00021 0.00008 0.00012 0.00020 0.00007 0.00003 0.00033 0.00003 0.00034 -0.00025 -0.00036 -0.00029 -0.00036 -0.00047 -0.00041 -0.00027 -0.00038 -0.00031 0.00063 0.00029 0.00073 0.00039 0.00088 0.00054 -0.00027 -0.00031 -0.00029 -0.00033 0.00005 -0.00002 0.00019 0.00012 0.00022 0.00026 0.00006 0.00010 0.00017 0.00040 0.00034 0.00005 0.00028 0.00022 -0.00008 0.00153 0.00000 -0.00005 0.00155 0.00003 0.00011 0.00010 -0.00102 -0.00001 -0.00002 -0.00115 3.35197 1.82488 1.83416 1.86217 3.31782 1.85128 3.48265 1.85803 1.85925 3.27173 3.30493 3.42097 1.86056 1.82388 3.42804 3.33719 3.35566 3.36306 1.82463 3.39083 3.37981 1.83650 3.38813 1.82383 3.44871 1.86384 1.85679 1.95998 1.95792 1.94820 2.85142 2.85477 1.85377 1.87008 2.88430 3.41945 1.82396 1.82452 1.86398 3.31825 1.82353 1.85329 3.44090 1.85944 1.85332 3.36568 1.86273 1.82390 1.85230 1.85494 1.85786 1.86385 1.93473 1.77328 1.83060 1.84262 1.95698 1.81876 1.84037 2.28670 1.71162 1.85853 1.65182 2.04933 2.09702 2.09314 1.67149 1.84985 1.91023 1.85526 1.99256 1.98611 1.86460 1.80906 1.80075 1.72018 2.08762 1.69646 1.81558 2.11431 1.85532 1.86572 1.92594 1.82599 1.83320 1.86148 1.77758 1.72878 1.65767 1.92606 1.83531 2.01330 1.69148 2.03611 1.85048 2.00402 1.81262 1.83577 1.95846 1.64606 1.84417 1.80981 1.84404 1.62743 1.85770 2.12739 1.74247 2.19245 1.86304 1.43025 1.87192 1.67922 1.92382 2.52212 1.81829 1.90976 1.74983 1.83634 2.97916 2.98024 3.23472 2.89525 2.94798 2.97914 3.05690 3.10256 3.15558 3.21293 3.20497 2.91968 2.93746 3.09324 2.92484 2.94229 3.07786 2.87946 3.06838 2.95348 2.96940 3.07401 3.08291 3.14431 3.08029 3.11600 3.14461 3.30291 3.23338 3.50522 3.28317 3.06574 3.00900 3.14313 3.07937 3.26154 3.13961 3.32504 3.27508 3.13109 3.11661 3.11427 0.77790 2.42177 -1.56171 -1.13255 0.51132 2.81103 1.80854 -0.01629 -0.19370 -2.01853 -2.59323 1.86512 -1.14546 0.71998 0.87853 2.74397 2.86090 -1.55684 1.64555 -2.56988 -0.40138 -2.43277 -0.36501 1.80350 -0.34213 1.72563 -2.38905 1.28203 -3.09449 -1.23823 -0.73683 1.16983 3.02609 -2.57476 -0.66810 1.18816 0.74055 -1.57648 2.81984 2.85652 0.53949 -1.34737 -1.77862 2.18753 0.30067 1.15414 2.67609 -0.56741 3.07830 -1.68294 1.35675 -0.90092 0.62103 -2.62247 -1.96485 -0.11809 1.99374 -2.44269 -0.26363 1.58312 -1.33963 3.00224 2.85504 0.91373 0.63224 -1.30907 0.30265 2.19620 2.32954 -2.06009 -1.72333 0.17023 3.14057 -1.39346 0.77374 0.92837 2.67753 -1.43846 -1.02687 0.72229 2.88950 -1.56016 0.36392 2.24017 2.97103 -1.38808 0.48818 1.76295 -0.18259 -0.07455 -2.02008 -0.50113 -2.97752 1.29899 1.72102 -0.75537 -2.76204 -2.24295 1.56385 -0.44282 1.41085 -0.55477 -0.88532 -2.85094 -3.02586 1.29170 3.04423 -1.34019 -1.23283 0.66593 2.50645 0.58203 0.55895 -1.36547 -0.16910 -2.07131 1.76617 -0.13604 -0.40267 -2.26256 1.97565 1.33029 -0.52959 -2.57458 3.08988 1.77483 -1.31601 -1.34168 -2.65673 0.53562 1.13542 -0.70171 2.63044 -0.75630 -2.59343 0.73872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001731 0.000340 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.443686e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 4 4 5 6 6 6 6 7 8 10 10 10 12 12 14 14 14 16 17 17 17 18 19 20 20 20 21 23 26 26 26 29 29 29 32 32 34 35 35 38 38 41 41 36 43 45 10 35 12 26 5 8 22 28 38 7 9 39 42 14 23 11 16 33 13 44 15 31 46 23 18 19 25 41 32 21 22 25 35 24 27 28 46 30 31 40 33 34 38 36 37 39 40 42 44 1.7738 0.9657 0.9706 0.9854 1.7558 0.9797 1.843 0.9832 0.9839 1.7315 1.749 1.8101 0.9845 0.9652 1.8139 1.7661 1.7759 1.7797 0.9655 1.7944 1.7885 0.9718 1.7932 0.9651 1.825 0.9863 0.9826 1.0372 1.036 1.031 1.5088 1.5108 0.981 0.9896 1.5263 1.8095 0.9652 0.9655 0.9864 1.756 0.965 0.9807 1.821 0.984 0.9808 1.7808 0.9857 0.9652 0.9802 0.9816 0.9831 0.9863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 43 5 5 5 8 8 22 7 7 7 9 9 39 2 2 2 11 11 16 3 3 13 7 7 7 15 15 31 18 18 19 21 21 22 8 8 16 3 3 3 27 27 28 30 30 31 19 19 33 2 2 2 21 21 36 5 5 5 34 34 39 18 18 42 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 22 28 22 28 28 9 39 42 39 42 42 11 16 33 16 33 33 13 44 44 15 31 46 31 46 46 19 25 25 22 25 25 16 24 24 27 28 46 28 46 46 31 40 40 33 34 34 21 36 37 36 37 37 34 39 40 39 40 40 42 44 44 110.8834 101.595 104.8821 105.5753 112.1258 104.1888 105.4508 131.0265 98.0738 106.4849 94.6408 117.4397 120.1308 119.9314 95.7641 105.9926 109.4393 106.2897 114.1661 113.8002 106.8403 103.6532 103.1687 98.5585 119.6231 97.1977 104.0101 121.1288 106.3044 106.9141 110.3451 104.629 105.0376 106.655 101.8507 99.0571 94.9826 110.3468 105.1638 115.3458 96.9097 116.6687 106.0253 114.8202 103.8618 105.1832 112.1944 94.3113 105.6614 103.6885 105.6546 93.2425 106.452 121.8821 99.8292 125.6251 106.7435 81.9786 107.2475 96.2225 110.2292 144.4949 104.1791 109.4398 100.2525 105.2135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 10 12 4 6 4 10 17 17 20 4 17 4 14 10 32 1 6 29 6 12 14 10 12 4 6 4 10 17 17 20 4 17 4 14 10 32 1 6 29 6 12 2 3 5 7 8 16 18 19 21 22 25 28 31 33 34 36 39 40 42 44 46 2 3 5 7 8 16 18 19 21 22 25 28 31 33 34 36 39 40 42 44 35 26 38 14 23 23 41 32 35 20 20 26 29 32 38 35 38 38 41 41 26 35 26 38 14 23 23 41 32 35 20 20 26 29 32 38 35 38 38 41 41 3 2 1 2 1 3 4 1 8 2 1 6 1 1 13 6 13 7 2 2 19 3 2 1 2 1 3 4 1 8 2 1 6 1 1 13 6 13 7 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.7115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.7555 185.3196 165.8714 168.9016 170.6808 175.156 177.7724 180.8036 184.0739 183.6283 167.2782 168.2991 177.2273 167.5717 168.5779 176.3712 164.9771 175.7777 169.2223 170.1445 176.125 176.6483 180.1636 176.493 178.5405 180.1432 189.2421 185.256 200.8332 188.1164 175.6554 172.4079 180.0911 176.4388 186.8527 179.8837 190.499 187.6514 179.3974 178.5771 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 43 43 43 45 45 45 5 5 8 8 28 28 5 5 22 22 28 28 5 5 5 8 8 8 22 22 22 8 8 8 22 22 22 28 28 28 9 9 9 39 39 39 42 42 42 7 7 7 9 9 9 42 42 42 7 7 9 9 39 39 2 2 11 11 33 33 2 2 11 11 16 16 11 11 11 16 16 16 33 33 33 13 13 13 44 44 44 3 3 13 13 7 7 7 15 15 15 31 31 31 7 7 15 15 46 46 18 18 19 19 18 18 25 25 19 19 25 25 22 22 22 25 25 25 30 30 30 31 31 31 19 19 19 33 33 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 29 29 29 29 29 29 32 32 32 32 32 35 35 35 35 35 35 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 14 14 14 14 14 14 14 14 14 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 23 23 23 23 23 23 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 26 26 26 26 26 26 41 41 41 41 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 20 20 20 20 32 32 32 32 41 41 41 41 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 38 38 2 21 37 2 21 37 21 25 21 25 21 25 16 24 16 24 16 24 3 27 46 3 27 46 3 27 46 34 39 40 34 39 40 34 39 40 15 31 46 15 31 46 15 31 46 5 34 40 5 34 40 5 34 40 18 44 18 44 18 44 8 24 8 24 8 24 19 34 19 34 19 34 21 36 37 21 36 37 21 36 37 27 28 46 27 28 46 18 42 18 42 3 27 28 3 27 28 3 27 28 30 40 30 40 30 40 21 22 21 22 33 34 33 34 42 44 42 44 2 36 37 2 36 37 5 34 39 5 34 39 5 39 40 5 39 44.5579 138.7413 -89.4919 -64.9037 29.2797 161.0465 103.6262 -0.9314 -11.0943 -115.6519 -148.5939 106.8485 -65.6005 41.2921 50.3664 157.259 163.9623 -89.145 94.285 -147.2502 -23.003 -139.4054 -20.9405 103.3066 -19.5972 98.8676 -136.8852 73.4548 -177.2913 -70.9319 -42.2169 67.037 173.3963 -147.5206 -38.2667 68.0927 42.469 -90.2782 161.599 163.6797 30.9325 -77.1902 -101.9054 125.3474 17.2246 66.1302 153.3715 -32.5206 176.3702 -96.3885 77.7194 -51.6385 35.6028 -150.2893 -112.5693 -6.7643 114.2014 -139.9936 -15.1037 90.7013 -76.7549 172.0204 163.5888 52.3641 36.2123 -75.0125 17.3353 125.8213 133.4687 -118.0453 -98.7341 9.7519 179.9404 -79.8458 44.3264 53.1959 153.4097 -82.418 -58.8362 41.3775 165.5498 -89.3984 20.8387 128.3475 170.2207 -79.5422 27.9666 101.0077 -10.4806 -4.2731 -115.7614 -28.6988 -170.5792 74.4432 98.628 -43.2524 -158.23 -128.4957 89.6238 -25.3537 80.7993 -31.8028 -50.7666 -163.3688 -173.4197 73.9782 174.437 -76.7695 -70.6196 38.1739 143.6065 33.3491 32.0147 -78.2427 -9.7015 -118.6926 101.1909 -7.8001 -23.0812 -129.6579 113.1767 76.2173 -30.3594 -147.5248 177.0414 101.6025 -75.4021 -76.8695 -152.3084 30.6871 65.0486 -40.211 150.7717 -43.3319 -148.5915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0508987710 PCM SMD-Coulomb. 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4.166578 4.638823 5.197577 4.499172 8.027748 8.871921 5.528390 2.053876 2.938674 2.429395 3.381023 3.176346 4.001437 6.279184 6.915445 2.321029 6.865013 7.583727 6.315887 8.283511 8.931703 8.215119 3.467828 3.521626 4.260594 3.030890 2.186472 3.737103 5.647996 5.681452 6.587436 4.340570 4.989177 1.534956 4.576306 0.000000 8.414581 7.295896 3.063542 3.499756 3.354341 3.088098 2.230417 4.253218 3.791995 7.085928 7.974671 3.926621 4.393883 0.986302 1.561645 6.299161 5.635505 5.044468 5.630149 5.234106 6.093229 4.547057 5.912618 6.078737 5.374619 1.755950 2.332137 2.210470 3.187916 3.852656 2.313147 5.949789 6.261872 5.176123 7.708739 7.979584 8.493122 3.711625 3.358314 3.457695 4.384477 3.759365 8.948737 3.996345 7.610624 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3966,-1.6778,-.8817;3.3296,1.6047,.0659;-1.313,-1.8928,2.1436;-.4127,1.0767,1.0437;-.7067,1.0302,.1066;-2.806,-1.3633,-1.6655;-3.443,-1.0297,-.993;-.0225,1.9731,1.1539;-3.3296,-1.6229,-2.4336;2.7997,2.2361,-.4739;3.4388,2.8041,-.9225;-.6627,-2.6071,1.9805;.1923,-2.1452,1.9887;-4.2615,-.1362,.3053;-5.1336,-.4215,.6044;1.6543,3.1166,.5903;1.4261,-1.5949,-.9353;.5393,-2.1312,-.9771;1.3388,-.7122,-1.4707;1.5342,-.7627,1.4772;2.4187,-.3403,1.5163;.8748,-.0313,1.3791;.9614,3.4555,1.1989;.5227,4.1644,.7124;1.5077,-1.3031,.0501;-2.359,-.3792,2.2519;-2.5874,-.0978,3.1468;-1.6784,.2586,1.9313;-3.6634,2.3811,-.7449;-4.2829,2.6047,-1.4502;-3.9964,1.5393,-.3678;1.268,.6396,-2.1416;1.8135,1.2409,-1.5856;.3387,.9199,-2.0013;4.0325,.2927,.9973;4.2864,-.4051,.3491;4.7951,.4279,1.5733;-1.386,1.0277,-1.5712;-1.8238,.1611,-1.7062;-2.1266,1.6451,-1.387;-.7287,-2.9219,-.7688;-1.4957,-2.4035,-1.0998;4.777,-1.3335,-1.6998;-.7978,-2.8871,.2144;3.4606,-1.8317,-1.0874;-3.6578,-.2333,1.0793; 0.3665340 0.2180879 0.1881627 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= 525 525 525 525 525 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= 1.03D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 46 MxSgA2= 46. 1 -5.49427495e-01 2.02889999e+00 -5.01357922e-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 0.000514341 0.001747174 -0.001605948 0.000692514 -0.000039320 -0.001647419 0.001473687 0.000738997 0.002966308 0.000433769 -0.000459429 -0.001076443 -0.001238999 -0.000133474 0.001086092 -0.000535796 0.000573243 -0.001955178 0.001252693 -0.000031939 0.001483471 0.000155887 -0.000394333 -0.000449102 -0.002066558 -0.001433151 0.001017310 0.000089006 -0.001991295 0.001329629 -0.001321925 0.002395308 0.000873536 -0.000915024 -0.002953863 -0.000843393 0.000685131 0.002769238 -0.002932459 -0.002014025 0.002021456 0.001059867 0.000895707 -0.002269938 0.001538327 -0.002638470 0.000876592 -0.001780430 -0.000752548 0.000155479 -0.000333114 -0.000810380 0.003082332 -0.001115171 0.000826222 -0.001641713 -0.001941279 0.002525425 -0.000852185 -0.001683081 -0.000065035 0.001504023 -0.000022433 0.000564837 -0.000066426 0.001482868 0.002541322 0.000512696 -0.000433447 0.000211105 0.000436305 0.003471595 -0.002130251 -0.001235524 0.000416233 -0.000838187 -0.001774878 -0.000434837 0.002667561 -0.000113624 0.000355181 -0.000439483 0.001820770 -0.000490686 0.001186665 0.002766878 -0.000510475 -0.002099003 0.000027008 0.003134497 0.001199877 -0.003525176 -0.001621501 -0.002444666 0.001001955 -0.000218913 0.001102671 0.002136149 0.000019629 0.001052085 -0.000897753 0.002112573 0.000946176 -0.000812002 0.000284028 -0.000623220 0.000185353 -0.000556126 0.001630131 0.001728664 -0.001220609 -0.000377777 0.001961844 -0.001255898 -0.000411595 -0.001903472 -0.000397427 0.000051116 0.000116604 0.000257783 -0.000687451 -0.002360313 -0.000599044 -0.000419369 -0.000324922 0.002058885 -0.002016431 0.000695355 0.003171486 0.000478587 -0.000476248 -0.000207864 -0.000020114 -0.003656330 -0.001366777 0.001689796 0.000093887 -0.001420243 0.003656330 0.001497049 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67051640709 -1147.67051692411 -0.000000517016 -1147.67051691925 0.000000004860 -1147.67051693322 -0.000000013968 -1147.67051693328 -0.000000000062 -1147.67051693 5 1.143713204722e+03 -5.641845604832e+03 1.875818003442e+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) PT49612S Tue Nov 5 14:23:27 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 -0.567367 0.413679 0.391072 -0.825829 0.405927 -0.763410 0.409395 0.470477 0.353032 -0.720221 0.344964 -0.686844 0.307406 -0.744071 0.351669 0.384618 -0.772182 0.561668 0.482201 -0.777632 0.440171 0.364870 -0.707563 0.310184 0.479817 -0.755807 0.343149 0.426018 -0.697460 0.315916 0.386119 -0.708928 0.356347 0.381965 -0.792958 0.426381 0.359290 -0.801628 0.393329 0.407605 -0.793041 0.419702 0.301872 0.409799 0.305258 0.411044 1.00000 -19.17121 -19.13652 -19.13570 -19.13512 -19.13456 -19.13417 -19.13399 -19.12931 -19.12775 -19.12611 -19.12601 -19.12512 -19.12257 -19.12190 -19.12061 -1.07610 -1.03497 -1.03359 -1.02719 -1.02668 -1.02197 -1.02063 -1.01901 -1.01601 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1.42181 1.42388 1.42835 1.44929 1.45940 1.46529 1.47480 1.47686 1.48549 1.49720 1.51253 1.51904 1.53295 1.55309 1.55427 1.56259 1.56674 1.57104 1.57179 1.58553 1.59410 1.59999 1.60705 1.61195 1.62407 1.63933 1.64892 1.65247 1.66448 1.66813 1.68029 1.68240 1.70713 1.70820 1.71178 1.72167 1.72896 1.73892 1.74149 1.75426 1.77047 1.78004 1.79706 1.81061 1.81658 1.83006 1.83769 1.85715 1.86591 1.89316 1.90054 2.01642 2.02362 2.02605 2.02815 2.04279 2.04522 2.05351 2.06107 2.21040 2.21152 2.21528 2.22785 2.24485 2.26024 2.27892 2.28411 2.28945 2.30775 2.30938 2.32873 2.34134 2.34909 2.36179 2.37240 2.39646 2.40891 2.41296 2.42626 2.43482 2.47589 2.50212 2.54073 2.55949 2.56902 2.57249 2.58312 2.58668 2.60159 2.60680 2.62478 2.67792 2.68454 2.69889 2.70950 2.71185 2.72432 2.73053 2.73503 2.74575 2.75641 2.77408 2.78034 2.78846 2.80743 2.81312 2.82888 2.84452 2.86741 2.87956 2.91338 2.94160 2.97879 2.99583 3.06671 3.06797 3.07867 3.08429 3.09178 3.09723 3.10077 3.10323 3.10842 3.11513 3.11940 3.12465 3.13095 3.13308 3.13669 3.14073 3.14844 3.15002 3.15279 3.16047 3.16396 3.17242 3.17880 3.18329 3.19246 3.19996 3.20891 3.21460 3.28113 3.28893 3.29815 3.30538 3.31128 3.31392 3.32040 3.32216 3.32851 3.33090 3.33798 3.34766 3.35398 3.35807 3.37662 3.38444 3.50714 3.67334 3.68609 3.69408 3.69877 3.70900 3.71246 3.72164 3.72500 3.73135 3.73596 3.74690 3.77135 3.77904 3.80310 3.88346 3.90050 3.90253 3.91136 3.91459 3.91910 3.92526 3.92951 3.93553 3.93799 3.94758 3.95543 3.96887 3.98181 4.00589 4.01177 4.99542 4.99684 5.00457 5.01652 5.01939 5.03120 5.03795 5.04148 5.05038 5.06249 5.06855 5.08606 5.09778 5.17795 5.27329 5.36731 5.37775 5.38730 5.40294 5.42406 5.42873 5.43956 5.44970 5.47811 5.48435 5.48693 5.50411 5.53572 5.59228 5.64101 5.64559 5.65202 5.65867 5.66147 5.66654 5.67274 5.68097 5.69578 5.70921 5.71502 5.72851 5.74060 5.75731 5.76831 5.81148 49.86933 49.87025 49.88954 49.89183 49.90640 49.91044 49.91915 49.92258 49.93015 49.93836 49.94842 49.95655 49.96706 49.97445 50.00106 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 -0.658550 0.398858 0.376213 -0.811912 0.396754 -0.754278 0.402521 0.461918 0.354549 -0.706676 0.341692 -0.713346 0.344548 -0.735642 0.350911 0.396832 -0.743750 0.534331 0.500589 -0.788607 0.435987 0.369981 -0.726493 0.314674 0.483312 -0.732732 0.343036 0.402169 -0.720591 0.322555 0.395509 -0.703872 0.365528 0.371455 -0.757921 0.414984 0.362549 -0.772717 0.373966 0.409613 -0.786980 0.425015 0.314833 0.393980 0.351577 0.403628 1.00000 -3.76087404e-01 2.14594024e+00 -1.02349622e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9559 5.4544 -2.6015 6.1182 -6.7491 -109.6571 -90.4704 14.4631 -0.2174 1.0666 62.2098 -40.6982 -21.5115 14.4631 -0.2174 1.0666 -53.3928 128.8236 12.7997 17.4357 43.3541 -35.4796 -41.7359 -1.3430 -58.5611 -4.9729 -1909.3440 -2132.7924 -1134.4132 346.0078 75.1181 89.8688 -79.5573 -19.9939 81.7460 -968.6870 -487.9281 -627.3092 -35.6087 15.5662 -30.7499 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.6705169 8.593E-9 1.118E-5 -14.7481889,16.0229972,-1.2748083,-9.7509669,4.237806,-37.6904998 C01 [X(H31O15)] -0.4861853 1.3292997 1.9469545 -0.000003754 -0.000009858 0.000005952 -0.000018220 0.000002788 -0.000008634 0.000003313 0.000008073 -0.000017001 0.000026525 -0.000027774 -0.000020888 -0.000016184 0.000021331 0.000003674 -0.000021089 -0.000004542 0.000009066 0.000016718 -0.000005763 0.000000773 -0.000005664 0.000006012 0.000002555 0.000007495 -0.000006537 0.000002164 0.000022837 -0.000013436 0.000017722 -0.000001599 0.000006387 0.000005654 -0.000037721 -0.000004636 0.000010847 0.000001422 0.000004626 -0.000007033 0.000008134 0.000002299 -0.000009083 0.000001124 -0.000012048 -0.000011715 -0.000020262 0.000008995 -0.000000136 -0.000008339 0.000004740 -0.000011124 -0.000007596 0.000006213 0.000005904 -0.000001865 0.000010637 0.000010805 0.000008397 -0.000013888 -0.000003784 -0.000022076 0.000007893 -0.000004984 0.000005653 0.000003551 0.000015928 0.000029951 -0.000024343 -0.000001232 -0.000004763 0.000008849 0.000003851 -0.000008878 0.000003278 -0.000000982 0.000003920 -0.000012712 -0.000018142 0.000003259 -0.000001268 -0.000004670 0.000000413 0.000009168 -0.000009735 0.000000605 0.000006434 -0.000011008 0.000019358 -0.000013604 0.000006064 0.000008794 -0.000005694 -0.000008591 -0.000000568 -0.000011296 0.000005307 0.000006790 0.000014560 0.000003728 0.000013722 0.000007875 0.000003880 -0.000000683 0.000006034 -0.000004491 -0.000016834 0.000009122 0.000010750 -0.000005277 0.000002263 0.000003850 -0.000005233 -0.000022618 -0.000001116 0.000004170 0.000015927 0.000013183 0.000012957 0.000000615 0.000003997 -0.000005904 -0.000007558 -0.000006471 0.000003517 0.000008953 0.000001350 -0.000002553 0.000015777 0.000012676 0.000017448 -0.000004303 -0.000009147 -0.000017348 0.000001065 0.000007949 0.000005886 -0.000001585 0.000002342 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0052,1.7855,-3.9539;-.2391,3.4435,-1.319;1.9484,-2.313,-.8929;1.3091,.4901,.711;.455,.2706,1.1457;-1.3241,-2.8829,1.5536;-.49,-3.084,2.0364;1.5187,1.41,.99;-2.0143,-3.4176,1.965;-.5317,3.5526,-.3844;-.9719,4.4109,-.3419;1.5258,-2.3894,-1.7734;1.4625,-1.4687,-2.0781;1.0916,-3.0093,2.8407;1.4887,-3.8174,3.1884;.8845,3.3985,.7067;-1.4744,-.1784,-1.7871;-1.4521,-1.1746,-1.4992;-1.7972,.4161,-1.0025;.9897,.4655,-1.9833;.9426,1.3768,-2.3432;1.1662,.5523,-1.0134;1.6689,3.1643,1.25;1.4255,3.3913,2.156;-.4846,.0749,-1.9251;2.5523,-1.921,.8037;3.5121,-1.8851,.9028;2.241,-.9853,.8272;.4679,-.7438,4.3493;-.0477,-.9914,5.1265;.7267,-1.5925,3.9316;-2.1602,1.3672,.1138;-1.6102,2.1701,-.0318;-1.7926,.9364,.9145;.2619,2.9483,-2.9273;-.5482,2.6215,-3.3838;.6972,3.558,-3.5359;-1.0291,-.1677,2.0848;-1.2476,-1.0978,1.8657;-.5884,-.224,2.9601;-1.1673,-2.6208,-1.1768;-1.2364,-2.7593,-.2059;-2.7958,2.3097,-3.7732;-.2019,-2.6581,-1.3755;-2.0552,1.038,-3.3367;1.7014,-2.6811,2.1384; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OH3O CONF141 water EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0052,1.7855,-3.9539;-.2391,3.4435,-1.319;1.9484,-2.313,-.8929;1.3091,.4901,.711;.455,.2706,1.1457;-1.3241,-2.8829,1.5536;-.49,-3.084,2.0364;1.5187,1.41,.99;-2.0143,-3.4176,1.965;-.5317,3.5526,-.3844;-.9719,4.4109,-.3419;1.5258,-2.3894,-1.7734;1.4625,-1.4687,-2.0781;1.0916,-3.0093,2.8407;1.4887,-3.8174,3.1884;.8845,3.3985,.7067;-1.4744,-.1784,-1.7871;-1.4521,-1.1746,-1.4992;-1.7972,.4161,-1.0025;.9897,.4655,-1.9833;.9426,1.3768,-2.3432;1.1662,.5523,-1.0134;1.6689,3.1643,1.25;1.4255,3.3913,2.156;-.4846,.0749,-1.9251;2.5523,-1.921,.8037;3.5121,-1.8851,.9028;2.241,-.9853,.8272;.4679,-.7438,4.3493;-.0477,-.9914,5.1265;.7267,-1.5925,3.9316;-2.1602,1.3672,.1138;-1.6102,2.1701,-.0318;-1.7926,.9364,.9145;.2619,2.9483,-2.9273;-.5482,2.6215,-3.3838;.6972,3.558,-3.5359;-1.0291,-.1677,2.0848;-1.2476,-1.0978,1.8657;-.5884,-.224,2.9601;-1.1673,-2.6208,-1.1768;-1.2364,-2.7593,-.2059;-2.7958,2.3097,-3.7732;-.2019,-2.6581,-1.3755;-2.0552,1.038,-3.3367;1.7014,-2.6811,2.1384; Optimization 14H2OH3O CONF141 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF141/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 4 4 5 6 6 6 6 7 8 10 10 10 12 12 14 14 14 16 17 17 17 18 19 20 20 20 21 23 26 26 26 29 29 29 32 32 34 35 35 38 38 41 41 36 43 45 10 35 12 26 5 8 22 28 38 7 9 39 42 14 23 11 16 33 13 44 15 31 46 23 18 19 25 41 32 21 22 25 35 24 27 28 46 30 31 40 33 34 38 36 37 39 40 42 44 1.7738 0.9657 0.9706 0.9854 1.7558 0.9797 1.843 0.9832 0.9839 1.7315 1.749 1.8101 0.9845 0.9652 1.8139 1.7661 1.7759 1.7797 0.9655 1.7944 1.7885 0.9718 1.7932 0.9651 1.825 0.9863 0.9826 1.0372 1.036 1.031 1.5088 1.5108 0.981 0.9896 1.5263 1.8095 0.9652 0.9655 0.9864 1.756 0.965 0.9807 1.821 0.984 0.9808 1.7808 0.9857 0.9652 0.9802 0.9816 0.9831 0.9863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 36 36 43 5 5 5 8 8 22 7 7 7 9 9 39 2 2 2 11 11 16 3 3 13 7 7 7 15 15 31 18 18 19 21 21 22 8 8 16 3 3 3 27 27 28 30 30 31 19 19 33 2 2 2 21 21 36 5 5 5 34 34 39 18 18 42 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 22 28 22 28 28 9 39 42 39 42 42 11 16 33 16 33 33 13 44 44 15 31 46 31 46 46 19 25 25 22 25 25 16 24 24 27 28 46 28 46 46 31 40 40 33 34 34 21 36 37 36 37 37 34 39 40 39 40 40 42 44 44 110.8834 101.595 104.8821 105.5753 112.1258 104.1888 105.4508 131.0265 98.0738 106.4849 94.6408 117.4397 120.1308 119.9314 95.7641 105.9926 109.4393 106.2897 114.1661 113.8002 106.8403 103.6532 103.1687 98.5585 119.6231 97.1977 104.0101 121.1288 106.3044 106.9141 110.3451 104.629 105.0376 106.655 101.8507 99.0571 94.9826 110.3468 105.1638 115.3458 96.9097 116.6687 106.0253 114.8202 103.8618 105.1832 112.1944 94.3113 105.6614 103.6885 105.6546 93.2425 106.452 121.8821 99.8292 125.6251 106.7435 81.9786 107.2475 96.2225 110.2292 144.4949 104.1791 109.4398 100.2525 105.2135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 10 12 4 6 4 10 17 17 20 4 17 4 14 10 32 1 6 29 6 12 14 10 12 4 6 4 10 17 17 20 4 17 4 14 10 32 1 6 29 6 12 14 2 3 5 7 8 16 18 19 21 22 25 28 31 33 34 36 39 40 42 44 46 2 3 5 7 8 16 18 19 21 22 25 28 31 33 34 36 39 40 42 44 46 35 26 38 14 23 23 41 32 35 20 20 26 29 32 38 35 38 38 41 41 26 35 26 38 14 23 23 41 32 35 20 20 26 29 32 38 35 38 38 41 41 26 3 2 1 2 1 3 4 1 8 2 1 6 1 1 13 6 13 7 2 2 19 3 2 1 2 1 3 4 1 8 2 1 6 1 1 13 6 13 7 2 2 19 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.7115 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.7555 185.3196 165.8714 168.9016 170.6808 175.156 177.7724 180.8036 184.0739 183.6283 167.2782 168.2991 177.2273 167.5717 168.5779 176.3712 164.9771 175.7777 169.2223 170.1445 176.125 176.6483 180.1636 176.493 178.5405 180.1432 189.2421 185.256 200.8332 188.1164 175.6554 172.4079 180.0911 176.4388 186.8527 179.8837 190.499 187.6514 179.3974 178.5771 178.4322 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 43 43 43 45 45 45 5 5 8 8 28 28 5 5 22 22 28 28 5 5 5 8 8 8 22 22 22 8 8 8 22 22 22 28 28 28 9 9 9 39 39 39 42 42 42 7 7 7 9 9 9 42 42 42 7 7 9 9 39 39 2 2 11 11 33 33 2 2 11 11 16 16 11 11 11 16 16 16 33 33 33 13 13 13 44 44 44 3 3 13 13 7 7 7 15 15 15 31 31 31 7 7 15 15 46 46 18 18 19 19 18 18 25 25 19 19 25 25 22 22 22 25 25 25 30 30 30 31 31 31 19 19 19 33 33 33 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 14 14 14 14 14 14 14 14 14 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 23 23 23 23 23 23 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 26 26 26 26 26 26 41 41 41 41 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 20 20 20 20 32 32 32 32 41 41 41 41 35 35 35 35 35 35 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-75.0125 17.3353 125.8213 133.4687 -118.0453 -98.7341 9.7519 179.9404 -79.8458 44.3264 53.1959 153.4097 -82.418 -58.8362 41.3775 165.5498 -89.3984 20.8387 128.3475 170.2207 -79.5422 27.9666 101.0077 -10.4806 -4.2731 -115.7614 -28.6988 -170.5792 74.4432 98.628 -43.2524 -158.23 -128.4957 89.6238 -25.3537 80.7993 -31.8028 -50.7666 -163.3688 -173.4197 73.9782 174.437 -76.7695 -70.6196 38.1739 143.6065 33.3491 32.0147 -78.2427 -9.7015 -118.6926 101.1909 -7.8001 -23.0812 -129.6579 113.1767 76.2173 -30.3594 -147.5248 177.0414 101.6025 -75.4021 -76.8695 -152.3084 30.6871 65.0486 -40.211 150.7717 -43.3319 -148.5915 42.3911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00040 0.00067 0.00075 0.00081 0.00095 0.00110 0.00120 0.00135 0.00143 0.00169 0.00185 0.00192 0.00235 0.00261 0.00271 0.00311 0.00320 0.00361 0.00377 0.00419 0.00428 0.00452 0.00462 0.00480 0.00506 0.00525 0.00551 0.00559 0.00606 0.00618 0.00648 0.00670 0.00696 0.00725 0.00757 0.00777 0.00785 0.00825 0.00847 0.00869 0.00916 0.00929 0.00968 0.01019 0.01033 0.01058 0.01067 0.01091 0.01134 0.01189 0.01198 0.01202 0.01248 0.01283 0.01310 0.01337 0.01357 0.01399 0.01424 0.01455 0.01472 0.01529 0.01546 0.01611 0.01628 0.01685 0.01699 0.01768 0.01814 0.01871 0.01956 0.01995 0.02081 0.02132 0.02299 0.02367 0.02696 0.02722 0.02937 0.03095 0.03274 0.03673 0.03683 0.03841 0.03967 0.04053 0.04068 0.04166 0.04342 0.04405 0.05014 0.05138 0.05317 0.05355 0.05458 0.05646 0.06447 0.07305 0.07554 0.21079 0.27219 0.28201 0.30252 0.34746 0.37242 0.38916 0.40649 0.40687 0.42298 0.42764 0.42959 0.43387 0.43652 0.44280 0.44322 0.44911 0.45605 0.46175 0.46396 0.46484 0.46541 0.48843 0.49719 0.52545 0.52574 0.52597 0.52616 0.52718 0.52726 0.52730 0.52808 Angle between quadratic step and forces= 73.41 degrees. 1 2 3 0.00205173 0.00000583 0.00000000 0.00000523 0.00000224 0.00000224 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.35206 1.82489 1.83418 1.86215 3.31798 1.85128 3.48286 1.85805 1.85922 3.27200 3.30510 3.42066 1.86052 1.82389 3.42771 3.33738 3.35599 3.36322 1.82462 3.39086 3.37983 1.83647 3.38868 1.82382 3.44869 1.86384 1.85676 1.95997 1.95784 1.94821 2.85126 2.85502 1.85378 1.87004 2.88420 3.41944 1.82395 1.82452 1.86395 3.31827 1.82354 1.85330 3.44113 1.85944 1.85336 3.36529 1.86272 1.82390 1.85235 1.85492 1.85782 1.86381 1.93528 1.77317 1.83054 1.84264 1.95696 1.81844 1.84046 2.28684 1.71171 1.85851 1.65179 2.04971 2.09668 2.09320 1.67140 1.84992 1.91008 1.85511 1.99258 1.98619 1.86471 1.80909 1.80063 1.72017 2.08782 1.69642 1.81532 2.11410 1.85536 1.86600 1.92589 1.82612 1.83325 1.86148 1.77763 1.72887 1.65776 1.92591 1.83545 2.01316 1.69139 2.03625 1.85049 2.00399 1.81273 1.83579 1.95816 1.64604 1.84414 1.80971 1.84402 1.62739 1.85794 2.12724 1.74235 2.19257 1.86303 1.43080 1.87182 1.67940 1.92386 2.52191 1.81827 1.91009 1.74974 1.83632 2.97948 2.98025 3.23444 2.89500 2.94789 2.97894 3.05705 3.10271 3.15562 3.21270 3.20492 2.91956 2.93737 3.09320 2.92468 2.94224 3.07826 2.87939 3.06790 2.95349 2.96958 3.07396 3.08309 3.14445 3.08038 3.11612 3.14409 3.30290 3.23333 3.50520 3.28325 3.06577 3.00909 3.14318 3.07944 3.26119 3.13956 3.32484 3.27513 3.13108 3.11676 3.11423 0.77768 2.42149 -1.56193 -1.13278 0.51103 2.81079 1.80862 -0.01626 -0.19363 -2.01851 -2.59345 1.86486 -1.14494 0.72068 0.87906 2.74469 2.86168 -1.55587 1.64558 -2.57000 -0.40148 -2.43308 -0.36548 1.80304 -0.34204 1.72557 -2.38910 1.28203 -3.09432 -1.23800 -0.73682 1.17002 3.02634 -2.57472 -0.66788 1.18844 0.74122 -1.57565 2.82044 2.85675 0.53987 -1.34722 -1.77859 2.18772 0.30063 1.15419 2.67684 -0.56759 3.07824 -1.68230 1.35646 -0.90126 0.62139 -2.62304 -1.96470 -0.11806 1.99319 -2.44335 -0.26361 1.58304 -1.33963 3.00232 2.85516 0.91393 0.63202 -1.30921 0.30256 2.19600 2.32947 -2.06028 -1.72324 0.17020 3.14055 -1.39357 0.77364 0.92844 2.67751 -1.43847 -1.02689 0.72217 2.88939 -1.56030 0.36370 2.24009 2.97091 -1.38827 0.48811 1.76292 -0.18292 -0.07458 -2.02042 -0.50089 -2.97717 1.29928 1.72138 -0.75490 -2.76163 -2.24267 1.56423 -0.44251 1.41021 -0.55506 -0.88605 -2.85132 -3.02674 1.29116 3.04450 -1.33988 -1.23255 0.66626 2.50641 0.58205 0.55876 -1.36559 -0.16932 -2.07158 1.76611 -0.13614 -0.40284 -2.26296 1.97531 1.33024 -0.52987 -2.57479 3.08995 1.77330 -1.31601 -1.34163 -2.65828 0.53559 1.13531 -0.70181 2.63146 -0.75629 -2.59341 0.73986 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 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-0.55202 -0.87764 -2.84712 -3.01802 1.29568 3.04497 -1.33969 -1.23241 0.66612 2.50602 0.58122 0.55861 -1.36619 -0.16838 -2.07078 1.76669 -0.13572 -0.40162 -2.26129 1.97690 1.33095 -0.52872 -2.57372 3.08790 1.78300 -1.31864 -1.34284 -2.64774 0.53381 1.13522 -0.70107 2.62329 -0.75735 -2.59363 0.73072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.018194 0.002054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.479896e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1474.6785728197 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) -0.0508710789 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.579202 0.000000 6.465093 6.172797 0.000000 5.867155 3.903859 3.292200 0.000000 5.861130 4.077240 3.613977 0.983237 0.000000 7.251907 7.032278 4.125409 4.361358 3.643636 0.000000 7.867101 7.343713 3.888522 4.215202 3.597149 0.984545 0.000000 6.082803 3.543471 4.194121 0.983857 1.566593 5.179667 5.032523 0.000000 7.880653 7.810925 5.009046 5.280924 4.513445 0.965159 1.562096 6.061279 0.000000 4.246734 0.985409 6.388588 3.737259 3.753167 6.767532 7.064438 3.268596 7.503381 0.000000 4.583277 1.558075 7.351325 4.656618 4.625066 7.544334 7.877962 4.120973 8.227597 0.965549 0.000000 5.886556 6.110937 0.979653 3.809312 4.091849 4.408450 4.365837 4.698075 5.250279 6.439674 7.384526 0.000000 5.112066 5.253726 1.534145 3.411741 3.799139 4.791096 4.832259 4.207586 5.677444 5.662084 6.596271 0.971819 0.000000 8.873943 7.791859 3.893421 4.102356 3.746495 2.740137 1.775916 4.810250 3.252787 7.489677 8.333497 4.675801 5.167799 0.000000 9.726789 8.719055 4.373898 4.972362 4.685351 3.384856 2.404114 5.670967 3.731970 8.435819 9.285589 5.163297 5.766511 0.965127 0.000000 5.715998 2.316835 6.025935 2.939234 3.187679 6.712065 6.758735 2.106338 7.513033 1.794368 2.360211 6.329455 5.637339 6.757051 7.654635 0.000000 2.972111 3.855321 4.131711 3.799409 3.539133 4.300861 4.902138 4.381122 4.986182 4.095926 4.837653 3.726854 3.221007 6.001281 6.839377 4.957603 0.000000 3.884990 4.778149 3.636839 3.909067 3.566665 3.500660 4.131877 4.658573 4.165087 4.943282 5.724293 3.227792 2.986063 5.354626 6.132366 5.589187 1.037170 0.000000 3.260205 3.419484 4.635657 3.548351 3.115798 4.200163 4.816109 3.994142 4.852883 3.438120 4.132242 4.416731 3.916058 5.903347 6.803159 4.359727 1.036045 1.701852 0.000000 3.820328 3.289331 3.134931 2.713254 3.180310 5.392109 5.562912 3.164221 6.300079 3.794897 4.701934 2.912315 1.993418 5.946054 6.733316 3.981174 2.554344 2.981004 2.954844 0.000000 3.383907 2.591620 4.090175 3.201349 3.692422 6.202299 6.413441 3.382757 7.091567 3.277874 4.108052 3.853431 2.904774 6.792167 7.607627 3.659569 2.927437 3.599533 3.197972 0.980977 0.000000 4.497179 3.229106 2.972575 1.731469 2.290669 4.959066 5.026669 2.207630 5.894668 3.504318 4.462192 3.059474 2.303475 5.248379 6.070699 3.337536 2.846991 3.173927 2.966576 0.989584 1.580521 0.000000 6.517658 3.212154 5.888137 2.751528 3.139753 6.754195 6.657350 1.779742 7.576180 2.768530 3.325995 6.324886 5.708193 6.401345 7.248011 0.982557 5.502535 6.010373 4.963850 4.265982 4.078382 3.492557 0.000000 7.188760 3.853420 6.489054 3.243189 3.420771 6.876753 6.753768 2.300792 7.630887 3.210950 3.609250 6.990445 6.445842 6.445841 7.282560 1.546985 6.058090 6.518337 5.404950 5.087595 4.953143 4.262883 0.965195 0.000000 3.058440 3.431449 3.561866 3.215405 3.217268 4.642733 5.066796 3.780670 5.447053 3.803930 4.641586 3.183948 2.489504 5.891532 6.722445 4.454978 1.030950 1.636670 1.640273 1.526255 1.976541 1.945315 4.925708 5.594808 0.000000 7.559297 6.408993 1.843048 2.714332 3.052663 4.063775 3.482479 3.492658 4.943970 6.393948 7.336565 2.813294 3.114016 2.732699 3.227123 5.575689 5.095396 4.679301 5.257636 3.987994 4.834196 3.367550 5.180661 5.596315 4.544536 0.000000 8.215843 6.884875 2.419194 3.245251 3.748590 4.980703 4.328792 3.852169 5.832468 6.897656 7.829132 3.370653 3.641379 3.298176 3.612693 5.904234 5.917157 5.560315 6.092129 4.496315 5.270536 3.887919 5.386493 5.810784 5.273695 0.965492 0.000000 6.968965 5.511040 2.192519 1.748983 2.206521 4.103498 3.650333 2.507178 5.031763 5.454232 6.388194 3.040764 3.046451 3.077655 3.763195 4.590529 4.614126 4.368915 4.649656 3.401400 4.161382 2.628226 4.210118 4.646022 4.016026 0.986360 1.559128 0.000000 9.025317 7.082599 5.668753 3.932888 3.360402 3.950096 3.426894 4.126551 4.358405 6.470412 7.117009 6.427665 6.544226 2.792400 3.440476 5.531839 6.461280 6.170707 5.926054 6.468097 7.036486 5.561184 5.130457 4.777791 6.398890 4.278079 4.737961 3.950628 0.000000 9.695165 7.826234 6.477935 4.851047 4.206201 4.239414 3.758066 5.033050 4.443989 7.159084 7.742302 7.213795 7.376668 3.254942 3.755383 6.298857 7.105968 6.775423 6.527383 7.331275 7.898466 6.446369 5.936700 5.495759 7.145136 5.129394 5.595572 4.870528 0.964974 0.000000 9.003074 7.339189 5.028660 3.879340 3.362513 3.394981 2.701209 4.277404 3.835586 6.832575 7.562406 5.815582 6.055906 1.824967 2.466385 5.944418 6.288776 5.866529 5.894958 6.268228 6.945303 5.408085 5.541354 5.336717 6.208778 3.636583 4.125273 3.507034 0.980722 1.545545 0.000000 4.092090 3.170909 5.606928 3.627951 3.017688 4.564640 5.128308 3.782049 5.132486 2.770533 3.299021 5.591092 5.096222 6.096270 7.046080 3.707761 2.544234 3.092626 1.510810 3.890088 3.957851 3.605539 4.379755 4.596148 2.938510 5.787569 6.585945 5.041249 5.413194 5.928984 5.627611 0.000000 3.960574 2.271247 5.788155 3.449155 3.042986 5.303618 5.756564 3.378199 5.947466 1.788527 2.350509 5.801403 5.183630 6.509830 7.471457 2.877163 2.935122 3.655821 2.013299 3.670607 3.533939 3.359976 3.658473 3.936222 3.039902 5.895901 6.599706 5.052403 5.657202 6.248623 5.943714 0.983974 0.000000 4.946475 3.699719 5.274461 3.140268 2.355484 3.900651 4.372527 3.345890 4.484361 3.181441 3.784770 5.412719 5.033539 5.253338 6.207687 3.643084 2.939922 3.224675 1.986384 4.044781 4.276490 3.552370 4.130163 4.233709 3.242910 5.201453 6.008370 4.468869 4.441914 4.949933 4.673884 0.980758 1.565534 0.000000 2.746963 1.755801 5.887659 4.514065 4.878239 7.523159 7.848137 4.392173 8.345118 2.731556 3.216462 5.605361 4.655439 8.333825 9.202259 3.714323 3.753862 4.687845 3.789064 2.754183 1.809488 3.197131 4.413150 5.233521 3.133412 6.548025 6.971043 5.786810 8.162345 8.971170 8.238992 4.197049 3.534760 4.798860 0.000000 1.773834 2.243830 6.065217 4.975953 5.200947 7.434969 7.869884 4.987002 8.199360 3.140655 3.554508 5.657193 4.741093 8.552213 9.423469 4.403260 3.353606 4.333456 3.477665 2.995870 2.203370 3.583245 5.165501 5.931060 2.935458 6.912513 7.427692 6.206618 8.494663 9.259025 8.538124 4.050328 3.545051 4.781633 0.985708 0.000000 3.258725 2.409254 6.558912 5.274716 5.725687 8.454257 8.750799 5.076665 9.288223 3.382676 3.703393 6.258118 5.289494 9.162260 10.011927 4.249749 4.662064 5.582551 4.744635 3.472743 2.498067 3.951836 4.899392 5.740709 4.015363 7.231377 7.566573 6.485536 8.985281 9.812752 9.071578 5.126889 4.419201 5.734006 0.965165 1.565669 0.000000 6.421316 5.025024 4.725950 2.790625 1.810135 2.782425 2.966157 3.190532 3.398067 4.492743 5.182245 5.133192 5.023082 3.625471 4.569209 4.275387 3.897490 3.746775 3.234552 4.585407 5.087307 3.864879 4.367889 4.324002 4.053984 4.188343 4.996940 3.597797 2.775068 3.300552 2.919578 2.742263 3.206712 1.780833 6.041361 6.157665 6.960878 0.000000 6.538666 5.637600 4.393276 3.223627 2.299912 1.813868 2.132703 3.835195 2.445248 5.215460 5.940944 4.754289 4.799614 3.174422 4.078394 5.109379 3.773548 3.372009 3.289436 4.718454 5.351215 4.103522 5.201004 5.232786 4.040718 4.030534 4.919539 3.641690 3.039215 3.476221 2.900166 3.158783 3.796155 2.310708 6.451564 6.471425 7.391613 0.980219 0.000000 7.338132 5.646546 5.064018 3.028044 2.150643 3.096652 3.007048 3.315349 3.636241 5.044956 5.703765 5.618237 5.580254 3.254940 4.156764 4.513328 4.829403 4.640597 4.192027 5.234749 5.747313 4.412527 4.415965 4.215859 4.895416 4.170587 4.879104 3.624141 1.820967 2.361070 2.132192 3.619913 3.965794 2.642139 6.741561 6.952975 7.625933 0.981583 1.547807 0.000000 5.275349 6.136554 3.143645 4.401614 4.047920 2.747433 3.316340 5.306326 3.350112 6.256366 7.083752 2.768056 3.009225 4.625380 5.247899 6.632439 2.536116 1.508820 3.106459 3.850695 4.668295 3.942143 6.884771 7.346790 2.879731 4.271708 5.173180 4.278722 6.060935 6.606049 5.544412 4.307658 4.945642 4.173508 6.010166 5.721498 6.871602 4.083513 3.403353 4.815952 0.000000 5.940787 6.380307 3.288418 4.228399 3.723957 1.766065 2.385544 5.138519 2.398231 6.353596 7.176356 3.197415 3.529129 3.842451 4.479597 6.576461 3.036061 2.056797 3.321511 4.302729 5.140374 4.170307 6.756429 7.105962 3.399045 4.009554 4.953894 4.038192 5.264734 5.742251 4.725955 4.240754 4.946592 3.901662 6.498311 6.286918 7.398358 3.465141 2.655666 4.107473 0.983115 0.000000 0.965690 3.720927 7.223036 6.345781 6.238648 7.583124 8.255919 6.489382 8.144856 4.260804 4.417557 6.690031 5.939952 9.335291 10.215706 5.899054 3.446926 4.372255 3.501336 4.575463 4.109859 5.138303 6.774642 7.358249 3.708261 8.212712 8.902245 7.575647 9.270942 9.881990 9.327348 4.049816 3.927148 4.986683 3.236205 2.302234 3.716933 6.601098 6.767880 7.525228 5.805415 6.391521 0.000000 5.444744 6.101986 2.230642 4.067956 3.919843 3.144731 3.450427 5.010590 3.875619 6.297907 7.185534 1.793212 2.163038 4.424154 5.003066 6.496048 2.817334 1.943972 3.483540 3.397962 4.304318 3.508535 6.655320 7.191343 2.802055 3.588612 4.425103 3.690299 6.073447 6.713979 5.492117 4.717660 5.205771 4.549164 5.835727 5.659289 6.641973 4.342856 3.746126 4.987123 0.986285 1.564662 6.095587 0.000000 0.970606 3.627136 5.764581 5.291815 5.194452 6.310604 6.950674 5.624246 6.925468 4.166578 4.638823 5.197577 4.499172 8.027748 8.871921 5.528390 2.053876 2.938674 2.429395 3.381023 3.176346 4.001437 6.279184 6.915445 2.321029 6.865013 7.583727 6.315887 8.283511 8.931703 8.215119 3.467828 3.521626 4.260594 3.030890 2.186472 3.737103 5.647996 5.681452 6.587436 4.340570 4.989177 1.534956 4.576306 0.000000 8.414581 7.295896 3.063542 3.499756 3.354341 3.088098 2.230417 4.253218 3.791995 7.085928 7.974671 3.926621 4.393883 0.986302 1.561645 6.299161 5.635505 5.044468 5.630149 5.234106 6.093229 4.547057 5.912618 6.078737 5.374619 1.755950 2.332137 2.210470 3.187916 3.852656 2.313147 5.949789 6.261872 5.176123 7.708739 7.979584 8.493122 3.711625 3.358314 3.457695 4.384477 3.759365 8.948737 3.996345 7.610624 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3966,-1.6778,-.8817;3.3296,1.6047,.0659;-1.313,-1.8928,2.1436;-.4127,1.0767,1.0437;-.7067,1.0302,.1066;-2.806,-1.3633,-1.6655;-3.443,-1.0297,-.993;-.0225,1.9731,1.1539;-3.3296,-1.6229,-2.4336;2.7997,2.2361,-.4739;3.4388,2.8041,-.9225;-.6627,-2.6071,1.9805;.1923,-2.1452,1.9887;-4.2615,-.1362,.3053;-5.1336,-.4215,.6044;1.6543,3.1166,.5903;1.4261,-1.5949,-.9353;.5393,-2.1312,-.9771;1.3388,-.7122,-1.4707;1.5342,-.7627,1.4772;2.4187,-.3403,1.5163;.8748,-.0313,1.3791;.9614,3.4555,1.1989;.5227,4.1644,.7124;1.5077,-1.3031,.0501;-2.359,-.3792,2.2519;-2.5874,-.0978,3.1468;-1.6784,.2586,1.9313;-3.6634,2.3811,-.7449;-4.2829,2.6047,-1.4502;-3.9964,1.5393,-.3678;1.268,.6396,-2.1416;1.8135,1.2409,-1.5856;.3387,.9199,-2.0013;4.0325,.2927,.9973;4.2864,-.4051,.3491;4.7951,.4279,1.5733;-1.386,1.0277,-1.5712;-1.8238,.1611,-1.7062;-2.1266,1.6451,-1.387;-.7287,-2.9219,-.7688;-1.4957,-2.4035,-1.0998;4.777,-1.3335,-1.6998;-.7978,-2.8871,.2144;3.4606,-1.8317,-1.0874;-3.6578,-.2333,1.0793; 0.3665340 0.2180879 0.1881627 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= 1.03D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67051693340 -1147.67051693 1 1.143713187704e+03 -5.641845640476e+03 1.875818056105e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14080 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287297. 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= 6.39D+01 1.53D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 1.85D+00 1.51D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.97D-02 1.34D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 5.31D-05 6.20D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 8.30D-08 1.81D-05. 74 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 8.39D-11 4.71D-07. 4 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 5.49D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 768 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.143 0.884 165.071 0.789 0.350 161.829 158.807 1.019 152.379 1.243 0.184 151.092 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18683.200S Tue Nov 5 15:03:15 2024 -19.17121 -19.13652 -19.13570 -19.13512 -19.13456 -19.13417 -19.13399 -19.12931 -19.12775 -19.12611 -19.12601 -19.12512 -19.12257 -19.12190 -19.12061 -1.07610 -1.03497 -1.03358 -1.02719 -1.02668 -1.02197 -1.02063 -1.01901 -1.01601 -1.01379 -1.00984 -1.00705 -1.00307 -1.00009 -0.99578 -0.57445 -0.56288 -0.55460 -0.55304 -0.54741 -0.54626 -0.54326 -0.53918 -0.53843 -0.53731 -0.53597 -0.53421 -0.53247 -0.52800 -0.52419 -0.52174 -0.44514 -0.44412 -0.44007 -0.43245 -0.42314 -0.42098 -0.41283 -0.40845 -0.40493 -0.40103 -0.39731 -0.39199 -0.38668 -0.38241 -0.37349 -0.33884 -0.33691 -0.33639 -0.33471 -0.33339 -0.33249 -0.33170 -0.33108 -0.32683 -0.32584 -0.32403 -0.32316 -0.32016 -0.31917 -0.00356 0.01620 0.03339 0.04050 0.04918 0.05757 0.06257 0.07208 0.07759 0.08716 0.09148 0.09520 0.10636 0.10866 0.11911 0.12247 0.12671 0.13011 0.13326 0.13582 0.13824 0.14093 0.15224 0.15724 0.15968 0.16337 0.16630 0.16935 0.17317 0.17657 0.18011 0.18293 0.18718 0.18901 0.19277 0.19807 0.20174 0.20764 0.21014 0.21540 0.21717 0.22058 0.22608 0.22813 0.23240 0.23636 0.24344 0.24736 0.25047 0.25343 0.25829 0.26079 0.26195 0.26427 0.26676 0.27166 0.27528 0.27622 0.27950 0.28097 0.28540 0.28860 0.29073 0.29305 0.30144 0.30482 0.30594 0.31109 0.31516 0.32024 0.33482 0.33939 0.34863 0.35672 0.37458 0.38093 0.38577 0.39722 0.41445 0.42816 0.43478 0.44121 0.45136 0.46310 0.46886 0.47701 0.48933 0.50606 0.50659 0.50860 0.51363 0.52177 0.52767 0.53481 0.53878 0.54982 0.55837 0.56331 0.56744 0.57297 0.58104 0.58569 0.58731 0.59315 0.59795 0.60661 0.61329 0.61816 0.62651 0.63164 0.64239 0.64582 0.65379 0.66267 0.66477 0.67201 0.67901 0.68825 0.69888 0.70829 0.73002 0.74708 0.92108 0.94280 0.94649 0.95693 0.95834 0.97496 0.97758 0.98575 0.99273 0.99672 0.99841 1.00397 1.00893 1.01588 1.02164 1.02470 1.03252 1.04015 1.04766 1.05170 1.05585 1.06157 1.06348 1.06824 1.07464 1.08421 1.08690 1.09700 1.09889 1.10242 1.10689 1.10973 1.11550 1.11704 1.12973 1.13195 1.14209 1.14450 1.14947 1.16279 1.16628 1.18160 1.18356 1.19764 1.22327 1.23190 1.24820 1.25243 1.25595 1.26330 1.28035 1.28150 1.28616 1.30033 1.30792 1.31049 1.31931 1.32351 1.33792 1.34216 1.34389 1.35099 1.36035 1.36651 1.37171 1.37956 1.39652 1.39873 1.40817 1.40926 1.42181 1.42388 1.42835 1.44929 1.45940 1.46529 1.47480 1.47686 1.48549 1.49720 1.51253 1.51904 1.53295 1.55309 1.55427 1.56259 1.56674 1.57104 1.57179 1.58553 1.59410 1.59999 1.60705 1.61195 1.62407 1.63933 1.64892 1.65247 1.66448 1.66813 1.68029 1.68240 1.70713 1.70820 1.71178 1.72167 1.72896 1.73892 1.74149 1.75426 1.77047 1.78004 1.79706 1.81061 1.81658 1.83006 1.83769 1.85715 1.86591 1.89316 1.90054 2.01642 2.02362 2.02605 2.02815 2.04279 2.04522 2.05351 2.06107 2.21040 2.21152 2.21528 2.22785 2.24485 2.26024 2.27892 2.28411 2.28945 2.30775 2.30938 2.32873 2.34134 2.34909 2.36179 2.37240 2.39646 2.40891 2.41296 2.42626 2.43482 2.47589 2.50212 2.54073 2.55949 2.56902 2.57249 2.58312 2.58668 2.60159 2.60680 2.62478 2.67792 2.68454 2.69889 2.70950 2.71185 2.72432 2.73053 2.73503 2.74574 2.75641 2.77408 2.78034 2.78846 2.80743 2.81312 2.82888 2.84452 2.86741 2.87956 2.91338 2.94160 2.97879 2.99583 3.06671 3.06797 3.07867 3.08429 3.09178 3.09723 3.10077 3.10323 3.10842 3.11513 3.11940 3.12465 3.13095 3.13308 3.13669 3.14073 3.14844 3.15002 3.15279 3.16047 3.16396 3.17242 3.17880 3.18329 3.19246 3.19996 3.20891 3.21460 3.28113 3.28893 3.29815 3.30538 3.31128 3.31392 3.32040 3.32216 3.32851 3.33090 3.33799 3.34766 3.35398 3.35807 3.37662 3.38444 3.50714 3.67334 3.68609 3.69408 3.69877 3.70900 3.71246 3.72164 3.72500 3.73135 3.73596 3.74690 3.77135 3.77904 3.80310 3.88346 3.90050 3.90253 3.91136 3.91459 3.91910 3.92526 3.92951 3.93553 3.93799 3.94758 3.95543 3.96887 3.98181 4.00589 4.01177 4.99542 4.99684 5.00457 5.01652 5.01939 5.03120 5.03795 5.04148 5.05038 5.06249 5.06855 5.08606 5.09778 5.17795 5.27329 5.36731 5.37775 5.38730 5.40294 5.42406 5.42873 5.43956 5.44970 5.47811 5.48435 5.48693 5.50411 5.53572 5.59228 5.64101 5.64559 5.65202 5.65867 5.66147 5.66654 5.67274 5.68097 5.69578 5.70921 5.71502 5.72851 5.74061 5.75731 5.76831 5.81148 49.86933 49.87025 49.88954 49.89183 49.90640 49.91044 49.91915 49.92258 49.93015 49.93837 49.94842 49.95655 49.96706 49.97445 50.00106 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 -0.658550 0.398858 0.376213 -0.811912 0.396754 -0.754277 0.402520 0.461918 0.354548 -0.706676 0.341692 -0.713345 0.344548 -0.735642 0.350911 0.396832 -0.743750 0.534330 0.500589 -0.788607 0.435987 0.369981 -0.726493 0.314674 0.483312 -0.732733 0.343036 0.402169 -0.720590 0.322555 0.395509 -0.703872 0.365528 0.371455 -0.757921 0.414984 0.362549 -0.772717 0.373966 0.409613 -0.786979 0.425015 0.314833 0.393980 0.351577 0.403628 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 0.007860 0.046761 0.002792 0.033873 0.007416 0.018896 0.774481 0.017361 -0.014987 0.012472 -0.002527 0.033112 0.019612 0.010862 0.032016 1.00000 -3.76086576e-01 2.14593918e+00 -1.02349674e+00 1.70143434e+02 8.83845372e-01 1.65071464e+02 7.88984872e-01 3.49876961e-01 1.61828529e+02 -6.1813 -0.0009 0.0008 0.0010 5.7963 12.5029 22.6630 27.1620 37.1923 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 22.5601 27.0093 37.0908 41.4611 49.3067 53.2677 55.7248 61.0957 65.2563 67.8031 72.6669 83.7711 87.2131 89.9053 98.1969 103.5944 125.3528 141.3610 146.9330 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF141/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OH3O CONF141 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1474.6785728197 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) -0.0508710789 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.579202 0.000000 6.465093 6.172797 0.000000 5.867155 3.903859 3.292200 0.000000 5.861130 4.077240 3.613977 0.983237 0.000000 7.251907 7.032278 4.125409 4.361358 3.643636 0.000000 7.867101 7.343713 3.888522 4.215202 3.597149 0.984545 0.000000 6.082803 3.543471 4.194121 0.983857 1.566593 5.179667 5.032523 0.000000 7.880653 7.810925 5.009046 5.280924 4.513445 0.965159 1.562096 6.061279 0.000000 4.246734 0.985409 6.388588 3.737259 3.753167 6.767532 7.064438 3.268596 7.503381 0.000000 4.583277 1.558075 7.351325 4.656618 4.625066 7.544334 7.877962 4.120973 8.227597 0.965549 0.000000 5.886556 6.110937 0.979653 3.809312 4.091849 4.408450 4.365837 4.698075 5.250279 6.439674 7.384526 0.000000 5.112066 5.253726 1.534145 3.411741 3.799139 4.791096 4.832259 4.207586 5.677444 5.662084 6.596271 0.971819 0.000000 8.873943 7.791859 3.893421 4.102356 3.746495 2.740137 1.775916 4.810250 3.252787 7.489677 8.333497 4.675801 5.167799 0.000000 9.726789 8.719055 4.373898 4.972362 4.685351 3.384856 2.404114 5.670967 3.731970 8.435819 9.285589 5.163297 5.766511 0.965127 0.000000 5.715998 2.316835 6.025935 2.939234 3.187679 6.712065 6.758735 2.106338 7.513033 1.794368 2.360211 6.329455 5.637339 6.757051 7.654635 0.000000 2.972111 3.855321 4.131711 3.799409 3.539133 4.300861 4.902138 4.381122 4.986182 4.095926 4.837653 3.726854 3.221007 6.001281 6.839377 4.957603 0.000000 3.884990 4.778149 3.636839 3.909067 3.566665 3.500660 4.131877 4.658573 4.165087 4.943282 5.724293 3.227792 2.986063 5.354626 6.132366 5.589187 1.037170 0.000000 3.260205 3.419484 4.635657 3.548351 3.115798 4.200163 4.816109 3.994142 4.852883 3.438120 4.132242 4.416731 3.916058 5.903347 6.803159 4.359727 1.036045 1.701852 0.000000 3.820328 3.289331 3.134931 2.713254 3.180310 5.392109 5.562912 3.164221 6.300079 3.794897 4.701934 2.912315 1.993418 5.946054 6.733316 3.981174 2.554344 2.981004 2.954844 0.000000 3.383907 2.591620 4.090175 3.201349 3.692422 6.202299 6.413441 3.382757 7.091567 3.277874 4.108052 3.853431 2.904774 6.792167 7.607627 3.659569 2.927437 3.599533 3.197972 0.980977 0.000000 4.497179 3.229106 2.972575 1.731469 2.290669 4.959066 5.026669 2.207630 5.894668 3.504318 4.462192 3.059474 2.303475 5.248379 6.070699 3.337536 2.846991 3.173927 2.966576 0.989584 1.580521 0.000000 6.517658 3.212154 5.888137 2.751528 3.139753 6.754195 6.657350 1.779742 7.576180 2.768530 3.325995 6.324886 5.708193 6.401345 7.248011 0.982557 5.502535 6.010373 4.963850 4.265982 4.078382 3.492557 0.000000 7.188760 3.853420 6.489054 3.243189 3.420771 6.876753 6.753768 2.300792 7.630887 3.210950 3.609250 6.990445 6.445842 6.445841 7.282560 1.546985 6.058090 6.518337 5.404950 5.087595 4.953143 4.262883 0.965195 0.000000 3.058440 3.431449 3.561866 3.215405 3.217268 4.642733 5.066796 3.780670 5.447053 3.803930 4.641586 3.183948 2.489504 5.891532 6.722445 4.454978 1.030950 1.636670 1.640273 1.526255 1.976541 1.945315 4.925708 5.594808 0.000000 7.559297 6.408993 1.843048 2.714332 3.052663 4.063775 3.482479 3.492658 4.943970 6.393948 7.336565 2.813294 3.114016 2.732699 3.227123 5.575689 5.095396 4.679301 5.257636 3.987994 4.834196 3.367550 5.180661 5.596315 4.544536 0.000000 8.215843 6.884875 2.419194 3.245251 3.748590 4.980703 4.328792 3.852169 5.832468 6.897656 7.829132 3.370653 3.641379 3.298176 3.612693 5.904234 5.917157 5.560315 6.092129 4.496315 5.270536 3.887919 5.386493 5.810784 5.273695 0.965492 0.000000 6.968965 5.511040 2.192519 1.748983 2.206521 4.103498 3.650333 2.507178 5.031763 5.454232 6.388194 3.040764 3.046451 3.077655 3.763195 4.590529 4.614126 4.368915 4.649656 3.401400 4.161382 2.628226 4.210118 4.646022 4.016026 0.986360 1.559128 0.000000 9.025317 7.082599 5.668753 3.932888 3.360402 3.950096 3.426894 4.126551 4.358405 6.470412 7.117009 6.427665 6.544226 2.792400 3.440476 5.531839 6.461280 6.170707 5.926054 6.468097 7.036486 5.561184 5.130457 4.777791 6.398890 4.278079 4.737961 3.950628 0.000000 9.695165 7.826234 6.477935 4.851047 4.206201 4.239414 3.758066 5.033050 4.443989 7.159084 7.742302 7.213795 7.376668 3.254942 3.755383 6.298857 7.105968 6.775423 6.527383 7.331275 7.898466 6.446369 5.936700 5.495759 7.145136 5.129394 5.595572 4.870528 0.964974 0.000000 9.003074 7.339189 5.028660 3.879340 3.362513 3.394981 2.701209 4.277404 3.835586 6.832575 7.562406 5.815582 6.055906 1.824967 2.466385 5.944418 6.288776 5.866529 5.894958 6.268228 6.945303 5.408085 5.541354 5.336717 6.208778 3.636583 4.125273 3.507034 0.980722 1.545545 0.000000 4.092090 3.170909 5.606928 3.627951 3.017688 4.564640 5.128308 3.782049 5.132486 2.770533 3.299021 5.591092 5.096222 6.096270 7.046080 3.707761 2.544234 3.092626 1.510810 3.890088 3.957851 3.605539 4.379755 4.596148 2.938510 5.787569 6.585945 5.041249 5.413194 5.928984 5.627611 0.000000 3.960574 2.271247 5.788155 3.449155 3.042986 5.303618 5.756564 3.378199 5.947466 1.788527 2.350509 5.801403 5.183630 6.509830 7.471457 2.877163 2.935122 3.655821 2.013299 3.670607 3.533939 3.359976 3.658473 3.936222 3.039902 5.895901 6.599706 5.052403 5.657202 6.248623 5.943714 0.983974 0.000000 4.946475 3.699719 5.274461 3.140268 2.355484 3.900651 4.372527 3.345890 4.484361 3.181441 3.784770 5.412719 5.033539 5.253338 6.207687 3.643084 2.939922 3.224675 1.986384 4.044781 4.276490 3.552370 4.130163 4.233709 3.242910 5.201453 6.008370 4.468869 4.441914 4.949933 4.673884 0.980758 1.565534 0.000000 2.746963 1.755801 5.887659 4.514065 4.878239 7.523159 7.848137 4.392173 8.345118 2.731556 3.216462 5.605361 4.655439 8.333825 9.202259 3.714323 3.753862 4.687845 3.789064 2.754183 1.809488 3.197131 4.413150 5.233521 3.133412 6.548025 6.971043 5.786810 8.162345 8.971170 8.238992 4.197049 3.534760 4.798860 0.000000 1.773834 2.243830 6.065217 4.975953 5.200947 7.434969 7.869884 4.987002 8.199360 3.140655 3.554508 5.657193 4.741093 8.552213 9.423469 4.403260 3.353606 4.333456 3.477665 2.995870 2.203370 3.583245 5.165501 5.931060 2.935458 6.912513 7.427692 6.206618 8.494663 9.259025 8.538124 4.050328 3.545051 4.781633 0.985708 0.000000 3.258725 2.409254 6.558912 5.274716 5.725687 8.454257 8.750799 5.076665 9.288223 3.382676 3.703393 6.258118 5.289494 9.162260 10.011927 4.249749 4.662064 5.582551 4.744635 3.472743 2.498067 3.951836 4.899392 5.740709 4.015363 7.231377 7.566573 6.485536 8.985281 9.812752 9.071578 5.126889 4.419201 5.734006 0.965165 1.565669 0.000000 6.421316 5.025024 4.725950 2.790625 1.810135 2.782425 2.966157 3.190532 3.398067 4.492743 5.182245 5.133192 5.023082 3.625471 4.569209 4.275387 3.897490 3.746775 3.234552 4.585407 5.087307 3.864879 4.367889 4.324002 4.053984 4.188343 4.996940 3.597797 2.775068 3.300552 2.919578 2.742263 3.206712 1.780833 6.041361 6.157665 6.960878 0.000000 6.538666 5.637600 4.393276 3.223627 2.299912 1.813868 2.132703 3.835195 2.445248 5.215460 5.940944 4.754289 4.799614 3.174422 4.078394 5.109379 3.773548 3.372009 3.289436 4.718454 5.351215 4.103522 5.201004 5.232786 4.040718 4.030534 4.919539 3.641690 3.039215 3.476221 2.900166 3.158783 3.796155 2.310708 6.451564 6.471425 7.391613 0.980219 0.000000 7.338132 5.646546 5.064018 3.028044 2.150643 3.096652 3.007048 3.315349 3.636241 5.044956 5.703765 5.618237 5.580254 3.254940 4.156764 4.513328 4.829403 4.640597 4.192027 5.234749 5.747313 4.412527 4.415965 4.215859 4.895416 4.170587 4.879104 3.624141 1.820967 2.361070 2.132192 3.619913 3.965794 2.642139 6.741561 6.952975 7.625933 0.981583 1.547807 0.000000 5.275349 6.136554 3.143645 4.401614 4.047920 2.747433 3.316340 5.306326 3.350112 6.256366 7.083752 2.768056 3.009225 4.625380 5.247899 6.632439 2.536116 1.508820 3.106459 3.850695 4.668295 3.942143 6.884771 7.346790 2.879731 4.271708 5.173180 4.278722 6.060935 6.606049 5.544412 4.307658 4.945642 4.173508 6.010166 5.721498 6.871602 4.083513 3.403353 4.815952 0.000000 5.940787 6.380307 3.288418 4.228399 3.723957 1.766065 2.385544 5.138519 2.398231 6.353596 7.176356 3.197415 3.529129 3.842451 4.479597 6.576461 3.036061 2.056797 3.321511 4.302729 5.140374 4.170307 6.756429 7.105962 3.399045 4.009554 4.953894 4.038192 5.264734 5.742251 4.725955 4.240754 4.946592 3.901662 6.498311 6.286918 7.398358 3.465141 2.655666 4.107473 0.983115 0.000000 0.965690 3.720927 7.223036 6.345781 6.238648 7.583124 8.255919 6.489382 8.144856 4.260804 4.417557 6.690031 5.939952 9.335291 10.215706 5.899054 3.446926 4.372255 3.501336 4.575463 4.109859 5.138303 6.774642 7.358249 3.708261 8.212712 8.902245 7.575647 9.270942 9.881990 9.327348 4.049816 3.927148 4.986683 3.236205 2.302234 3.716933 6.601098 6.767880 7.525228 5.805415 6.391521 0.000000 5.444744 6.101986 2.230642 4.067956 3.919843 3.144731 3.450427 5.010590 3.875619 6.297907 7.185534 1.793212 2.163038 4.424154 5.003066 6.496048 2.817334 1.943972 3.483540 3.397962 4.304318 3.508535 6.655320 7.191343 2.802055 3.588612 4.425103 3.690299 6.073447 6.713979 5.492117 4.717660 5.205771 4.549164 5.835727 5.659289 6.641973 4.342856 3.746126 4.987123 0.986285 1.564662 6.095587 0.000000 0.970606 3.627136 5.764581 5.291815 5.194452 6.310604 6.950674 5.624246 6.925468 4.166578 4.638823 5.197577 4.499172 8.027748 8.871921 5.528390 2.053876 2.938674 2.429395 3.381023 3.176346 4.001437 6.279184 6.915445 2.321029 6.865013 7.583727 6.315887 8.283511 8.931703 8.215119 3.467828 3.521626 4.260594 3.030890 2.186472 3.737103 5.647996 5.681452 6.587436 4.340570 4.989177 1.534956 4.576306 0.000000 8.414581 7.295896 3.063542 3.499756 3.354341 3.088098 2.230417 4.253218 3.791995 7.085928 7.974671 3.926621 4.393883 0.986302 1.561645 6.299161 5.635505 5.044468 5.630149 5.234106 6.093229 4.547057 5.912618 6.078737 5.374619 1.755950 2.332137 2.210470 3.187916 3.852656 2.313147 5.949789 6.261872 5.176123 7.708739 7.979584 8.493122 3.711625 3.358314 3.457695 4.384477 3.759365 8.948737 3.996345 7.610624 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3966,-1.6778,-.8817;3.3296,1.6047,.0659;-1.313,-1.8928,2.1436;-.4127,1.0767,1.0437;-.7067,1.0302,.1066;-2.806,-1.3633,-1.6655;-3.443,-1.0297,-.993;-.0225,1.9731,1.1539;-3.3296,-1.6229,-2.4336;2.7997,2.2361,-.4739;3.4388,2.8041,-.9225;-.6627,-2.6071,1.9805;.1923,-2.1452,1.9887;-4.2615,-.1362,.3053;-5.1336,-.4215,.6044;1.6543,3.1166,.5903;1.4261,-1.5949,-.9353;.5393,-2.1312,-.9771;1.3388,-.7122,-1.4707;1.5342,-.7627,1.4772;2.4187,-.3403,1.5163;.8748,-.0313,1.3791;.9614,3.4555,1.1989;.5227,4.1644,.7124;1.5077,-1.3031,.0501;-2.359,-.3792,2.2519;-2.5874,-.0978,3.1468;-1.6784,.2586,1.9313;-3.6634,2.3811,-.7449;-4.2829,2.6047,-1.4502;-3.9964,1.5393,-.3678;1.268,.6396,-2.1416;1.8135,1.2409,-1.5856;.3387,.9199,-2.0013;4.0325,.2927,.9973;4.2864,-.4051,.3491;4.7951,.4279,1.5733;-1.386,1.0277,-1.5712;-1.8238,.1611,-1.7062;-2.1266,1.6451,-1.387;-.7287,-2.9219,-.7688;-1.4957,-2.4035,-1.0998;4.777,-1.3335,-1.6998;-.7978,-2.8871,.2144;3.4606,-1.8317,-1.0874;-3.6578,-.2333,1.0793; 0.3665340 0.2180879 0.1881627 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= 1.03D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67051693339 -1147.67051693 1 1.143713211958e+03 -5.641845649070e+03 1.875818040445e+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. PT221.400S Tue Nov 5 15:03:44 2024 -19.17121 -19.13652 -19.13570 -19.13512 -19.13456 -19.13417 -19.13399 -19.12931 -19.12775 -19.12611 -19.12601 -19.12512 -19.12257 -19.12190 -19.12061 -1.07610 -1.03497 -1.03359 -1.02719 -1.02668 -1.02197 -1.02063 -1.01901 -1.01601 -1.01379 -1.00984 -1.00705 -1.00307 -1.00009 -0.99578 -0.57445 -0.56288 -0.55460 -0.55304 -0.54741 -0.54626 -0.54326 -0.53918 -0.53843 -0.53731 -0.53597 -0.53421 -0.53247 -0.52800 -0.52419 -0.52174 -0.44514 -0.44412 -0.44007 -0.43245 -0.42314 -0.42098 -0.41283 -0.40845 -0.40493 -0.40103 -0.39731 -0.39199 -0.38668 -0.38241 -0.37349 -0.33884 -0.33691 -0.33639 -0.33471 -0.33339 -0.33249 -0.33170 -0.33108 -0.32683 -0.32584 -0.32403 -0.32316 -0.32016 -0.31917 -0.00356 0.01620 0.03339 0.04050 0.04918 0.05757 0.06257 0.07208 0.07759 0.08716 0.09148 0.09520 0.10636 0.10866 0.11911 0.12247 0.12671 0.13011 0.13326 0.13582 0.13824 0.14093 0.15224 0.15724 0.15968 0.16337 0.16630 0.16935 0.17317 0.17657 0.18011 0.18293 0.18718 0.18901 0.19277 0.19807 0.20174 0.20764 0.21014 0.21540 0.21717 0.22058 0.22608 0.22813 0.23240 0.23636 0.24344 0.24736 0.25047 0.25343 0.25829 0.26079 0.26195 0.26427 0.26676 0.27166 0.27528 0.27622 0.27950 0.28097 0.28540 0.28860 0.29073 0.29305 0.30144 0.30482 0.30594 0.31109 0.31516 0.32024 0.33482 0.33939 0.34863 0.35672 0.37458 0.38093 0.38577 0.39722 0.41445 0.42816 0.43478 0.44121 0.45136 0.46310 0.46886 0.47701 0.48933 0.50606 0.50659 0.50860 0.51363 0.52177 0.52767 0.53481 0.53878 0.54982 0.55837 0.56331 0.56744 0.57297 0.58104 0.58569 0.58731 0.59315 0.59795 0.60661 0.61329 0.61816 0.62651 0.63164 0.64239 0.64582 0.65379 0.66267 0.66477 0.67201 0.67901 0.68825 0.69888 0.70829 0.73002 0.74708 0.92108 0.94280 0.94649 0.95693 0.95834 0.97496 0.97758 0.98575 0.99273 0.99672 0.99841 1.00397 1.00893 1.01588 1.02164 1.02470 1.03252 1.04015 1.04766 1.05170 1.05585 1.06157 1.06348 1.06824 1.07464 1.08421 1.08690 1.09700 1.09889 1.10242 1.10689 1.10973 1.11550 1.11704 1.12973 1.13195 1.14209 1.14450 1.14947 1.16279 1.16628 1.18160 1.18356 1.19764 1.22327 1.23190 1.24820 1.25243 1.25595 1.26330 1.28035 1.28150 1.28616 1.30033 1.30792 1.31049 1.31931 1.32351 1.33792 1.34216 1.34389 1.35099 1.36035 1.36651 1.37171 1.37956 1.39651 1.39873 1.40817 1.40926 1.42181 1.42388 1.42835 1.44929 1.45940 1.46529 1.47480 1.47686 1.48549 1.49720 1.51253 1.51904 1.53295 1.55309 1.55427 1.56259 1.56674 1.57104 1.57179 1.58553 1.59410 1.59999 1.60705 1.61195 1.62407 1.63933 1.64892 1.65247 1.66448 1.66813 1.68029 1.68240 1.70713 1.70820 1.71178 1.72167 1.72896 1.73892 1.74149 1.75426 1.77047 1.78004 1.79706 1.81061 1.81658 1.83006 1.83769 1.85715 1.86591 1.89316 1.90054 2.01642 2.02362 2.02605 2.02815 2.04279 2.04522 2.05351 2.06107 2.21040 2.21152 2.21528 2.22785 2.24485 2.26024 2.27892 2.28411 2.28945 2.30775 2.30938 2.32873 2.34134 2.34909 2.36179 2.37240 2.39646 2.40891 2.41296 2.42626 2.43482 2.47589 2.50212 2.54073 2.55949 2.56902 2.57249 2.58312 2.58668 2.60159 2.60680 2.62478 2.67792 2.68454 2.69889 2.70950 2.71185 2.72432 2.73053 2.73503 2.74574 2.75641 2.77408 2.78034 2.78846 2.80743 2.81312 2.82888 2.84452 2.86741 2.87956 2.91338 2.94160 2.97879 2.99583 3.06671 3.06797 3.07867 3.08429 3.09178 3.09723 3.10077 3.10323 3.10842 3.11513 3.11940 3.12465 3.13095 3.13308 3.13669 3.14073 3.14844 3.15002 3.15279 3.16047 3.16396 3.17242 3.17880 3.18329 3.19246 3.19996 3.20891 3.21460 3.28113 3.28893 3.29815 3.30538 3.31128 3.31392 3.32040 3.32216 3.32851 3.33090 3.33798 3.34766 3.35398 3.35807 3.37662 3.38444 3.50714 3.67334 3.68609 3.69408 3.69877 3.70900 3.71246 3.72164 3.72500 3.73135 3.73596 3.74690 3.77135 3.77904 3.80310 3.88346 3.90050 3.90253 3.91135 3.91459 3.91910 3.92526 3.92951 3.93553 3.93799 3.94758 3.95543 3.96887 3.98181 4.00589 4.01177 4.99542 4.99684 5.00457 5.01652 5.01939 5.03120 5.03795 5.04148 5.05038 5.06249 5.06855 5.08606 5.09778 5.17795 5.27329 5.36731 5.37775 5.38730 5.40294 5.42406 5.42873 5.43956 5.44970 5.47811 5.48435 5.48693 5.50411 5.53572 5.59228 5.64101 5.64559 5.65202 5.65867 5.66147 5.66654 5.67274 5.68097 5.69578 5.70921 5.71502 5.72851 5.74060 5.75731 5.76831 5.81148 49.86933 49.87025 49.88955 49.89183 49.90640 49.91044 49.91915 49.92258 49.93015 49.93836 49.94842 49.95655 49.96706 49.97445 50.00106 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 -0.658550 0.398858 0.376213 -0.811912 0.396754 -0.754279 0.402521 0.461918 0.354549 -0.706676 0.341691 -0.713346 0.344548 -0.735642 0.350911 0.396832 -0.743750 0.534331 0.500589 -0.788607 0.435987 0.369981 -0.726493 0.314674 0.483312 -0.732732 0.343036 0.402169 -0.720591 0.322555 0.395509 -0.703872 0.365528 0.371455 -0.757922 0.414984 0.362549 -0.772716 0.373966 0.409612 -0.786981 0.425016 0.314833 0.393981 0.351577 0.403628 1.00000 -0.9559 5.4544 -2.6015 6.1182 -6.7491 -109.6571 -90.4704 14.4631 -0.2174 1.0666 62.2098 -40.6982 -21.5115 14.4631 -0.2174 1.0666 -53.3928 128.8236 12.7996 17.4357 43.3541 -35.4797 -41.7359 -1.3430 -58.5611 -4.9729 -1909.3434 -2132.7923 -1134.4132 346.0077 75.1182 89.8687 -79.5573 -19.9938 81.7460 -968.6870 -487.9280 -627.3091 -35.6087 15.5662 -30.7499 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF141 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6705169 RMSD=6.201e-09 Dipole=-0.4861857,1.3292998,1.9469556 Quadrupole=-14.7481892,16.0229955,-1.2748062,-9.7509705,4.2378019,-37.6905069 PG=C01 [X(H31O15)] 0 -2.0051571535 1.7854822616 -3.9538677517 0 -0.2390526405 3.443502585 -1.3190000655 0 1.9483663968 -2.3129747599 -0.8928658252 0 1.3091239456 0.4901492997 0.7110177877 0 0.4549654636 0.2705842942 1.1457130467 0 -1.3240880342 -2.882935091 1.5535981197 0 -0.4899526463 -3.0840017355 2.0364213282 0 1.5187268178 1.4100479355 0.9899952391 0 -2.0143454375 -3.4175697429 1.9649879219 0 -0.531720201 3.5525765788 -0.3843983194 0 -0.9719198091 4.410891826 -0.3419330353 0 1.5258120383 -2.389363619 -1.7733952556 0 1.4625362791 -1.4687248951 -2.0781137613 0 1.0916192752 -3.0093214168 2.8407404112 0 1.4886685958 -3.8173958576 3.1883563561 0 0.8844521696 3.3985388212 0.706694371 0 -1.47435756 -0.1784275824 -1.7871297314 0 -1.4520746919 -1.1745917455 -1.499236996 0 -1.7971911546 0.4161445603 -1.0024951278 0 0.9897027499 0.465479003 -1.9832552765 0 0.9426405651 1.3768263603 -2.3431808749 0 1.1662369702 0.5523250334 -1.0134251446 0 1.6689247474 3.1642819039 1.2499670016 0 1.4255305926 3.3913373108 2.1559508213 0 -0.4845933544 0.0749392939 -1.925079389 0 2.5523223235 -1.9209636137 0.8037161577 0 3.5120507243 -1.8851391493 0.9027803794 0 2.2410366854 -0.9853067995 0.8272444425 0 0.4678949201 -0.7437933304 4.3493317414 0 -0.0476993513 -0.9914389994 5.1265114526 0 0.7266877627 -1.5925445456 3.9316445086 0 -2.1601879299 1.3672380336 0.1138390604 0 -1.6102413394 2.1700703044 -0.0318424466 0 -1.7926067016 0.9363822759 0.9145475574 0 0.2619404303 2.9483491808 -2.9273122056 0 -0.5482366051 2.6214934852 -3.3838192739 0 0.6972219794 3.557984185 -3.5359328587 0 -1.0291439477 -0.1676660393 2.0848328179 0 -1.2476432016 -1.0977542562 1.8656917338 0 -0.5884140131 -0.2240253929 2.9600964376 0 -1.1672627545 -2.6207777029 -1.1767988092 0 -1.2363837799 -2.7593000772 -0.2059497153 0 -2.7957865896 2.3097040224 -3.7731622185 0 -0.2019186134 -2.6581086677 -1.3754836196 0 -2.0552321063 1.0380137899 -3.3367298052 0 1.7014013575 -2.6811111529 2.1384335334 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0052,1.7855,-3.9539;-.2391,3.4435,-1.319;1.9484,-2.313,-.8929;1.3091,.4901,.711;.455,.2706,1.1457;-1.3241,-2.8829,1.5536;-.49,-3.084,2.0364;1.5187,1.41,.99;-2.0143,-3.4176,1.965;-.5317,3.5526,-.3844;-.9719,4.4109,-.3419;1.5258,-2.3894,-1.7734;1.4625,-1.4687,-2.0781;1.0916,-3.0093,2.8407;1.4887,-3.8174,3.1884;.8845,3.3985,.7067;-1.4744,-.1784,-1.7871;-1.4521,-1.1746,-1.4992;-1.7972,.4161,-1.0025;.9897,.4655,-1.9833;.9426,1.3768,-2.3432;1.1662,.5523,-1.0134;1.6689,3.1643,1.25;1.4255,3.3913,2.156;-.4846,.0749,-1.9251;2.5523,-1.921,.8037;3.5121,-1.8851,.9028;2.241,-.9853,.8272;.4679,-.7438,4.3493;-.0477,-.9914,5.1265;.7267,-1.5925,3.9316;-2.1602,1.3672,.1138;-1.6102,2.1701,-.0318;-1.7926,.9364,.9145;.2619,2.9483,-2.9273;-.5482,2.6215,-3.3838;.6972,3.558,-3.5359;-1.0291,-.1677,2.0848;-1.2476,-1.0978,1.8657;-.5884,-.224,2.9601;-1.1673,-2.6208,-1.1768;-1.2364,-2.7593,-.2059;-2.7958,2.3097,-3.7732;-.2019,-2.6581,-1.3755;-2.0552,1.038,-3.3367;1.7014,-2.6811,2.1384; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF141/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2OH3O CONF141 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1474.6785728197 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) -0.0508710789 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.579202 0.000000 6.465093 6.172797 0.000000 5.867155 3.903859 3.292200 0.000000 5.861130 4.077240 3.613977 0.983237 0.000000 7.251907 7.032278 4.125409 4.361358 3.643636 0.000000 7.867101 7.343713 3.888522 4.215202 3.597149 0.984545 0.000000 6.082803 3.543471 4.194121 0.983857 1.566593 5.179667 5.032523 0.000000 7.880653 7.810925 5.009046 5.280924 4.513445 0.965159 1.562096 6.061279 0.000000 4.246734 0.985409 6.388588 3.737259 3.753167 6.767532 7.064438 3.268596 7.503381 0.000000 4.583277 1.558075 7.351325 4.656618 4.625066 7.544334 7.877962 4.120973 8.227597 0.965549 0.000000 5.886556 6.110937 0.979653 3.809312 4.091849 4.408450 4.365837 4.698075 5.250279 6.439674 7.384526 0.000000 5.112066 5.253726 1.534145 3.411741 3.799139 4.791096 4.832259 4.207586 5.677444 5.662084 6.596271 0.971819 0.000000 8.873943 7.791859 3.893421 4.102356 3.746495 2.740137 1.775916 4.810250 3.252787 7.489677 8.333497 4.675801 5.167799 0.000000 9.726789 8.719055 4.373898 4.972362 4.685351 3.384856 2.404114 5.670967 3.731970 8.435819 9.285589 5.163297 5.766511 0.965127 0.000000 5.715998 2.316835 6.025935 2.939234 3.187679 6.712065 6.758735 2.106338 7.513033 1.794368 2.360211 6.329455 5.637339 6.757051 7.654635 0.000000 2.972111 3.855321 4.131711 3.799409 3.539133 4.300861 4.902138 4.381122 4.986182 4.095926 4.837653 3.726854 3.221007 6.001281 6.839377 4.957603 0.000000 3.884990 4.778149 3.636839 3.909067 3.566665 3.500660 4.131877 4.658573 4.165087 4.943282 5.724293 3.227792 2.986063 5.354626 6.132366 5.589187 1.037170 0.000000 3.260205 3.419484 4.635657 3.548351 3.115798 4.200163 4.816109 3.994142 4.852883 3.438120 4.132242 4.416731 3.916058 5.903347 6.803159 4.359727 1.036045 1.701852 0.000000 3.820328 3.289331 3.134931 2.713254 3.180310 5.392109 5.562912 3.164221 6.300079 3.794897 4.701934 2.912315 1.993418 5.946054 6.733316 3.981174 2.554344 2.981004 2.954844 0.000000 3.383907 2.591620 4.090175 3.201349 3.692422 6.202299 6.413441 3.382757 7.091567 3.277874 4.108052 3.853431 2.904774 6.792167 7.607627 3.659569 2.927437 3.599533 3.197972 0.980977 0.000000 4.497179 3.229106 2.972575 1.731469 2.290669 4.959066 5.026669 2.207630 5.894668 3.504318 4.462192 3.059474 2.303475 5.248379 6.070699 3.337536 2.846991 3.173927 2.966576 0.989584 1.580521 0.000000 6.517658 3.212154 5.888137 2.751528 3.139753 6.754195 6.657350 1.779742 7.576180 2.768530 3.325995 6.324886 5.708193 6.401345 7.248011 0.982557 5.502535 6.010373 4.963850 4.265982 4.078382 3.492557 0.000000 7.188760 3.853420 6.489054 3.243189 3.420771 6.876753 6.753768 2.300792 7.630887 3.210950 3.609250 6.990445 6.445842 6.445841 7.282560 1.546985 6.058090 6.518337 5.404950 5.087595 4.953143 4.262883 0.965195 0.000000 3.058440 3.431449 3.561866 3.215405 3.217268 4.642733 5.066796 3.780670 5.447053 3.803930 4.641586 3.183948 2.489504 5.891532 6.722445 4.454978 1.030950 1.636670 1.640273 1.526255 1.976541 1.945315 4.925708 5.594808 0.000000 7.559297 6.408993 1.843048 2.714332 3.052663 4.063775 3.482479 3.492658 4.943970 6.393948 7.336565 2.813294 3.114016 2.732699 3.227123 5.575689 5.095396 4.679301 5.257636 3.987994 4.834196 3.367550 5.180661 5.596315 4.544536 0.000000 8.215843 6.884875 2.419194 3.245251 3.748590 4.980703 4.328792 3.852169 5.832468 6.897656 7.829132 3.370653 3.641379 3.298176 3.612693 5.904234 5.917157 5.560315 6.092129 4.496315 5.270536 3.887919 5.386493 5.810784 5.273695 0.965492 0.000000 6.968965 5.511040 2.192519 1.748983 2.206521 4.103498 3.650333 2.507178 5.031763 5.454232 6.388194 3.040764 3.046451 3.077655 3.763195 4.590529 4.614126 4.368915 4.649656 3.401400 4.161382 2.628226 4.210118 4.646022 4.016026 0.986360 1.559128 0.000000 9.025317 7.082599 5.668753 3.932888 3.360402 3.950096 3.426894 4.126551 4.358405 6.470412 7.117009 6.427665 6.544226 2.792400 3.440476 5.531839 6.461280 6.170707 5.926054 6.468097 7.036486 5.561184 5.130457 4.777791 6.398890 4.278079 4.737961 3.950628 0.000000 9.695165 7.826234 6.477935 4.851047 4.206201 4.239414 3.758066 5.033050 4.443989 7.159084 7.742302 7.213795 7.376668 3.254942 3.755383 6.298857 7.105968 6.775423 6.527383 7.331275 7.898466 6.446369 5.936700 5.495759 7.145136 5.129394 5.595572 4.870528 0.964974 0.000000 9.003074 7.339189 5.028660 3.879340 3.362513 3.394981 2.701209 4.277404 3.835586 6.832575 7.562406 5.815582 6.055906 1.824967 2.466385 5.944418 6.288776 5.866529 5.894958 6.268228 6.945303 5.408085 5.541354 5.336717 6.208778 3.636583 4.125273 3.507034 0.980722 1.545545 0.000000 4.092090 3.170909 5.606928 3.627951 3.017688 4.564640 5.128308 3.782049 5.132486 2.770533 3.299021 5.591092 5.096222 6.096270 7.046080 3.707761 2.544234 3.092626 1.510810 3.890088 3.957851 3.605539 4.379755 4.596148 2.938510 5.787569 6.585945 5.041249 5.413194 5.928984 5.627611 0.000000 3.960574 2.271247 5.788155 3.449155 3.042986 5.303618 5.756564 3.378199 5.947466 1.788527 2.350509 5.801403 5.183630 6.509830 7.471457 2.877163 2.935122 3.655821 2.013299 3.670607 3.533939 3.359976 3.658473 3.936222 3.039902 5.895901 6.599706 5.052403 5.657202 6.248623 5.943714 0.983974 0.000000 4.946475 3.699719 5.274461 3.140268 2.355484 3.900651 4.372527 3.345890 4.484361 3.181441 3.784770 5.412719 5.033539 5.253338 6.207687 3.643084 2.939922 3.224675 1.986384 4.044781 4.276490 3.552370 4.130163 4.233709 3.242910 5.201453 6.008370 4.468869 4.441914 4.949933 4.673884 0.980758 1.565534 0.000000 2.746963 1.755801 5.887659 4.514065 4.878239 7.523159 7.848137 4.392173 8.345118 2.731556 3.216462 5.605361 4.655439 8.333825 9.202259 3.714323 3.753862 4.687845 3.789064 2.754183 1.809488 3.197131 4.413150 5.233521 3.133412 6.548025 6.971043 5.786810 8.162345 8.971170 8.238992 4.197049 3.534760 4.798860 0.000000 1.773834 2.243830 6.065217 4.975953 5.200947 7.434969 7.869884 4.987002 8.199360 3.140655 3.554508 5.657193 4.741093 8.552213 9.423469 4.403260 3.353606 4.333456 3.477665 2.995870 2.203370 3.583245 5.165501 5.931060 2.935458 6.912513 7.427692 6.206618 8.494663 9.259025 8.538124 4.050328 3.545051 4.781633 0.985708 0.000000 3.258725 2.409254 6.558912 5.274716 5.725687 8.454257 8.750799 5.076665 9.288223 3.382676 3.703393 6.258118 5.289494 9.162260 10.011927 4.249749 4.662064 5.582551 4.744635 3.472743 2.498067 3.951836 4.899392 5.740709 4.015363 7.231377 7.566573 6.485536 8.985281 9.812752 9.071578 5.126889 4.419201 5.734006 0.965165 1.565669 0.000000 6.421316 5.025024 4.725950 2.790625 1.810135 2.782425 2.966157 3.190532 3.398067 4.492743 5.182245 5.133192 5.023082 3.625471 4.569209 4.275387 3.897490 3.746775 3.234552 4.585407 5.087307 3.864879 4.367889 4.324002 4.053984 4.188343 4.996940 3.597797 2.775068 3.300552 2.919578 2.742263 3.206712 1.780833 6.041361 6.157665 6.960878 0.000000 6.538666 5.637600 4.393276 3.223627 2.299912 1.813868 2.132703 3.835195 2.445248 5.215460 5.940944 4.754289 4.799614 3.174422 4.078394 5.109379 3.773548 3.372009 3.289436 4.718454 5.351215 4.103522 5.201004 5.232786 4.040718 4.030534 4.919539 3.641690 3.039215 3.476221 2.900166 3.158783 3.796155 2.310708 6.451564 6.471425 7.391613 0.980219 0.000000 7.338132 5.646546 5.064018 3.028044 2.150643 3.096652 3.007048 3.315349 3.636241 5.044956 5.703765 5.618237 5.580254 3.254940 4.156764 4.513328 4.829403 4.640597 4.192027 5.234749 5.747313 4.412527 4.415965 4.215859 4.895416 4.170587 4.879104 3.624141 1.820967 2.361070 2.132192 3.619913 3.965794 2.642139 6.741561 6.952975 7.625933 0.981583 1.547807 0.000000 5.275349 6.136554 3.143645 4.401614 4.047920 2.747433 3.316340 5.306326 3.350112 6.256366 7.083752 2.768056 3.009225 4.625380 5.247899 6.632439 2.536116 1.508820 3.106459 3.850695 4.668295 3.942143 6.884771 7.346790 2.879731 4.271708 5.173180 4.278722 6.060935 6.606049 5.544412 4.307658 4.945642 4.173508 6.010166 5.721498 6.871602 4.083513 3.403353 4.815952 0.000000 5.940787 6.380307 3.288418 4.228399 3.723957 1.766065 2.385544 5.138519 2.398231 6.353596 7.176356 3.197415 3.529129 3.842451 4.479597 6.576461 3.036061 2.056797 3.321511 4.302729 5.140374 4.170307 6.756429 7.105962 3.399045 4.009554 4.953894 4.038192 5.264734 5.742251 4.725955 4.240754 4.946592 3.901662 6.498311 6.286918 7.398358 3.465141 2.655666 4.107473 0.983115 0.000000 0.965690 3.720927 7.223036 6.345781 6.238648 7.583124 8.255919 6.489382 8.144856 4.260804 4.417557 6.690031 5.939952 9.335291 10.215706 5.899054 3.446926 4.372255 3.501336 4.575463 4.109859 5.138303 6.774642 7.358249 3.708261 8.212712 8.902245 7.575647 9.270942 9.881990 9.327348 4.049816 3.927148 4.986683 3.236205 2.302234 3.716933 6.601098 6.767880 7.525228 5.805415 6.391521 0.000000 5.444744 6.101986 2.230642 4.067956 3.919843 3.144731 3.450427 5.010590 3.875619 6.297907 7.185534 1.793212 2.163038 4.424154 5.003066 6.496048 2.817334 1.943972 3.483540 3.397962 4.304318 3.508535 6.655320 7.191343 2.802055 3.588612 4.425103 3.690299 6.073447 6.713979 5.492117 4.717660 5.205771 4.549164 5.835727 5.659289 6.641973 4.342856 3.746126 4.987123 0.986285 1.564662 6.095587 0.000000 0.970606 3.627136 5.764581 5.291815 5.194452 6.310604 6.950674 5.624246 6.925468 4.166578 4.638823 5.197577 4.499172 8.027748 8.871921 5.528390 2.053876 2.938674 2.429395 3.381023 3.176346 4.001437 6.279184 6.915445 2.321029 6.865013 7.583727 6.315887 8.283511 8.931703 8.215119 3.467828 3.521626 4.260594 3.030890 2.186472 3.737103 5.647996 5.681452 6.587436 4.340570 4.989177 1.534956 4.576306 0.000000 8.414581 7.295896 3.063542 3.499756 3.354341 3.088098 2.230417 4.253218 3.791995 7.085928 7.974671 3.926621 4.393883 0.986302 1.561645 6.299161 5.635505 5.044468 5.630149 5.234106 6.093229 4.547057 5.912618 6.078737 5.374619 1.755950 2.332137 2.210470 3.187916 3.852656 2.313147 5.949789 6.261872 5.176123 7.708739 7.979584 8.493122 3.711625 3.358314 3.457695 4.384477 3.759365 8.948737 3.996345 7.610624 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3966,-1.6778,-.8817;3.3296,1.6047,.0659;-1.313,-1.8928,2.1436;-.4127,1.0767,1.0437;-.7067,1.0302,.1066;-2.806,-1.3633,-1.6655;-3.443,-1.0297,-.993;-.0225,1.9731,1.1539;-3.3296,-1.6229,-2.4336;2.7997,2.2361,-.4739;3.4388,2.8041,-.9225;-.6627,-2.6071,1.9805;.1923,-2.1452,1.9887;-4.2615,-.1362,.3053;-5.1336,-.4215,.6044;1.6543,3.1166,.5903;1.4261,-1.5949,-.9353;.5393,-2.1312,-.9771;1.3388,-.7122,-1.4707;1.5342,-.7627,1.4772;2.4187,-.3403,1.5163;.8748,-.0313,1.3791;.9614,3.4555,1.1989;.5227,4.1644,.7124;1.5077,-1.3031,.0501;-2.359,-.3792,2.2519;-2.5874,-.0978,3.1468;-1.6784,.2586,1.9313;-3.6634,2.3811,-.7449;-4.2829,2.6047,-1.4502;-3.9964,1.5393,-.3678;1.268,.6396,-2.1416;1.8135,1.2409,-1.5856;.3387,.9199,-2.0013;4.0325,.2927,.9973;4.2864,-.4051,.3491;4.7951,.4279,1.5733;-1.386,1.0277,-1.5712;-1.8238,.1611,-1.7062;-2.1266,1.6451,-1.387;-.7287,-2.9219,-.7688;-1.4957,-2.4035,-1.0998;4.777,-1.3335,-1.6998;-.7978,-2.8871,.2144;3.4606,-1.8317,-1.0874;-3.6578,-.2333,1.0793; 0.3665340 0.2180879 0.1881627 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= 1.03D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67051693339 -1147.67051693 1 1.143713211958e+03 -5.641845649070e+03 1.875818040445e+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. PT15308.800S Tue Nov 5 15:40:18 2024 -19.17121 -19.13652 -19.13570 -19.13512 -19.13456 -19.13417 -19.13399 -19.12931 -19.12775 -19.12611 -19.12601 -19.12512 -19.12257 -19.12190 -19.12061 -1.07610 -1.03497 -1.03359 -1.02719 -1.02668 -1.02197 -1.02063 -1.01901 -1.01601 -1.01379 -1.00984 -1.00705 -1.00307 -1.00009 -0.99578 -0.57445 -0.56288 -0.55460 -0.55304 -0.54741 -0.54626 -0.54326 -0.53918 -0.53843 -0.53731 -0.53597 -0.53421 -0.53247 -0.52800 -0.52419 -0.52174 -0.44514 -0.44412 -0.44007 -0.43245 -0.42314 -0.42098 -0.41283 -0.40845 -0.40493 -0.40103 -0.39731 -0.39199 -0.38668 -0.38241 -0.37349 -0.33884 -0.33691 -0.33639 -0.33471 -0.33339 -0.33249 -0.33170 -0.33108 -0.32683 -0.32584 -0.32403 -0.32316 -0.32016 -0.31917 -0.00356 0.01620 0.03339 0.04050 0.04918 0.05757 0.06257 0.07208 0.07759 0.08716 0.09148 0.09520 0.10636 0.10866 0.11911 0.12247 0.12671 0.13011 0.13326 0.13582 0.13824 0.14093 0.15224 0.15724 0.15968 0.16337 0.16630 0.16935 0.17317 0.17657 0.18011 0.18293 0.18718 0.18901 0.19277 0.19807 0.20174 0.20764 0.21014 0.21540 0.21717 0.22058 0.22608 0.22813 0.23240 0.23636 0.24344 0.24736 0.25047 0.25343 0.25829 0.26079 0.26195 0.26427 0.26676 0.27166 0.27528 0.27622 0.27950 0.28097 0.28540 0.28860 0.29073 0.29305 0.30144 0.30482 0.30594 0.31109 0.31516 0.32024 0.33482 0.33939 0.34863 0.35672 0.37458 0.38093 0.38577 0.39722 0.41445 0.42816 0.43478 0.44121 0.45136 0.46310 0.46886 0.47701 0.48933 0.50606 0.50659 0.50860 0.51363 0.52177 0.52767 0.53481 0.53878 0.54982 0.55837 0.56331 0.56744 0.57297 0.58104 0.58569 0.58731 0.59315 0.59795 0.60661 0.61329 0.61816 0.62651 0.63164 0.64239 0.64582 0.65379 0.66267 0.66477 0.67201 0.67901 0.68825 0.69888 0.70829 0.73002 0.74708 0.92108 0.94280 0.94649 0.95693 0.95834 0.97496 0.97758 0.98575 0.99273 0.99672 0.99841 1.00397 1.00893 1.01588 1.02164 1.02470 1.03252 1.04015 1.04766 1.05170 1.05585 1.06157 1.06348 1.06824 1.07464 1.08421 1.08690 1.09700 1.09889 1.10242 1.10689 1.10973 1.11550 1.11704 1.12973 1.13195 1.14209 1.14450 1.14947 1.16279 1.16628 1.18160 1.18356 1.19764 1.22327 1.23190 1.24820 1.25243 1.25595 1.26330 1.28035 1.28150 1.28616 1.30033 1.30792 1.31049 1.31931 1.32351 1.33792 1.34216 1.34389 1.35099 1.36035 1.36651 1.37171 1.37956 1.39651 1.39873 1.40817 1.40926 1.42181 1.42388 1.42835 1.44929 1.45940 1.46529 1.47480 1.47686 1.48549 1.49720 1.51253 1.51904 1.53295 1.55309 1.55427 1.56259 1.56674 1.57104 1.57179 1.58553 1.59410 1.59999 1.60705 1.61195 1.62407 1.63933 1.64892 1.65247 1.66448 1.66813 1.68029 1.68240 1.70713 1.70820 1.71178 1.72167 1.72896 1.73892 1.74149 1.75426 1.77047 1.78004 1.79706 1.81061 1.81658 1.83006 1.83769 1.85715 1.86591 1.89316 1.90054 2.01642 2.02362 2.02605 2.02815 2.04279 2.04522 2.05351 2.06107 2.21040 2.21152 2.21528 2.22785 2.24485 2.26024 2.27892 2.28411 2.28945 2.30775 2.30938 2.32873 2.34134 2.34909 2.36179 2.37240 2.39646 2.40891 2.41296 2.42626 2.43482 2.47589 2.50212 2.54073 2.55949 2.56902 2.57249 2.58312 2.58668 2.60159 2.60680 2.62478 2.67792 2.68454 2.69889 2.70950 2.71185 2.72432 2.73053 2.73503 2.74574 2.75641 2.77408 2.78034 2.78846 2.80743 2.81312 2.82888 2.84452 2.86741 2.87956 2.91338 2.94160 2.97879 2.99583 3.06671 3.06797 3.07867 3.08429 3.09178 3.09723 3.10077 3.10323 3.10842 3.11513 3.11940 3.12465 3.13095 3.13308 3.13669 3.14073 3.14844 3.15002 3.15279 3.16047 3.16396 3.17242 3.17880 3.18329 3.19246 3.19996 3.20891 3.21460 3.28113 3.28893 3.29815 3.30538 3.31128 3.31392 3.32040 3.32216 3.32851 3.33090 3.33798 3.34766 3.35398 3.35807 3.37662 3.38444 3.50714 3.67334 3.68609 3.69408 3.69877 3.70900 3.71246 3.72164 3.72500 3.73135 3.73596 3.74690 3.77135 3.77904 3.80310 3.88346 3.90050 3.90253 3.91135 3.91459 3.91910 3.92526 3.92951 3.93553 3.93799 3.94758 3.95543 3.96887 3.98181 4.00589 4.01177 4.99542 4.99684 5.00457 5.01652 5.01939 5.03120 5.03795 5.04148 5.05038 5.06249 5.06855 5.08606 5.09778 5.17795 5.27329 5.36731 5.37775 5.38730 5.40294 5.42406 5.42873 5.43956 5.44970 5.47811 5.48435 5.48693 5.50411 5.53572 5.59228 5.64101 5.64559 5.65202 5.65867 5.66147 5.66654 5.67274 5.68097 5.69578 5.70921 5.71502 5.72851 5.74060 5.75731 5.76831 5.81148 49.86933 49.87025 49.88955 49.89183 49.90640 49.91044 49.91915 49.92258 49.93015 49.93836 49.94842 49.95655 49.96706 49.97445 50.00106 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 -0.658550 0.398858 0.376213 -0.811912 0.396754 -0.754279 0.402521 0.461918 0.354549 -0.706676 0.341691 -0.713346 0.344548 -0.735642 0.350911 0.396832 -0.743750 0.534331 0.500589 -0.788607 0.435987 0.369981 -0.726493 0.314674 0.483312 -0.732732 0.343036 0.402169 -0.720591 0.322555 0.395509 -0.703872 0.365528 0.371455 -0.757922 0.414984 0.362549 -0.772716 0.373966 0.409612 -0.786981 0.425016 0.314833 0.393981 0.351577 0.403628 1.00000 -0.9559 5.4544 -2.6015 6.1182 -6.7491 -109.6571 -90.4704 14.4631 -0.2174 1.0666 62.2098 -40.6982 -21.5115 14.4631 -0.2174 1.0666 -53.3928 128.8236 12.7996 17.4357 43.3541 -35.4797 -41.7359 -1.3430 -58.5611 -4.9729 -1909.3434 -2132.7923 -1134.4132 346.0077 75.1182 89.8687 -79.5573 -19.9938 81.7460 -968.6870 -487.9280 -627.3091 -35.6087 15.5662 -30.7499 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3OCONF141 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6705169 RMSD=6.201e-09 Dipole=-0.4861857,1.3292998,1.9469556 Quadrupole=-14.7481892,16.0229955,-1.2748062,-9.7509705,4.2378019,-37.6905069 PG=C01 [X(H31O15)] 0 -2.0051571535 1.7854822616 -3.9538677517 0 -0.2390526405 3.443502585 -1.3190000655 0 1.9483663968 -2.3129747599 -0.8928658252 0 1.3091239456 0.4901492997 0.7110177877 0 0.4549654636 0.2705842942 1.1457130467 0 -1.3240880342 -2.882935091 1.5535981197 0 -0.4899526463 -3.0840017355 2.0364213282 0 1.5187268178 1.4100479355 0.9899952391 0 -2.0143454375 -3.4175697429 1.9649879219 0 -0.531720201 3.5525765788 -0.3843983194 0 -0.9719198091 4.410891826 -0.3419330353 0 1.5258120383 -2.389363619 -1.7733952556 0 1.4625362791 -1.4687248951 -2.0781137613 0 1.0916192752 -3.0093214168 2.8407404112 0 1.4886685958 -3.8173958576 3.1883563561 0 0.8844521696 3.3985388212 0.706694371 0 -1.47435756 -0.1784275824 -1.7871297314 0 -1.4520746919 -1.1745917455 -1.499236996 0 -1.7971911546 0.4161445603 -1.0024951278 0 0.9897027499 0.465479003 -1.9832552765 0 0.9426405651 1.3768263603 -2.3431808749 0 1.1662369702 0.5523250334 -1.0134251446 0 1.6689247474 3.1642819039 1.2499670016 0 1.4255305926 3.3913373108 2.1559508213 0 -0.4845933544 0.0749392939 -1.925079389 0 2.5523223235 -1.9209636137 0.8037161577 0 3.5120507243 -1.8851391493 0.9027803794 0 2.2410366854 -0.9853067995 0.8272444425 0 0.4678949201 -0.7437933304 4.3493317414 0 -0.0476993513 -0.9914389994 5.1265114526 0 0.7266877627 -1.5925445456 3.9316445086 0 -2.1601879299 1.3672380336 0.1138390604 0 -1.6102413394 2.1700703044 -0.0318424466 0 -1.7926067016 0.9363822759 0.9145475574 0 0.2619404303 2.9483491808 -2.9273122056 0 -0.5482366051 2.6214934852 -3.3838192739 0 0.6972219794 3.557984185 -3.5359328587 0 -1.0291439477 -0.1676660393 2.0848328179 0 -1.2476432016 -1.0977542562 1.8656917338 0 -0.5884140131 -0.2240253929 2.9600964376 0 -1.1672627545 -2.6207777029 -1.1767988092 0 -1.2363837799 -2.7593000772 -0.2059497153 0 -2.7957865896 2.3097040224 -3.7731622185 0 -0.2019186134 -2.6581086677 -1.3754836196 0 -2.0552321063 1.0380137899 -3.3367298052 0 1.7014013575 -2.6811111529 2.1384335334 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0052,1.7855,-3.9539;-.2391,3.4435,-1.319;1.9484,-2.313,-.8929;1.3091,.4901,.711;.455,.2706,1.1457;-1.3241,-2.8829,1.5536;-.49,-3.084,2.0364;1.5187,1.41,.99;-2.0143,-3.4176,1.965;-.5317,3.5526,-.3844;-.9719,4.4109,-.3419;1.5258,-2.3894,-1.7734;1.4625,-1.4687,-2.0781;1.0916,-3.0093,2.8407;1.4887,-3.8174,3.1884;.8845,3.3985,.7067;-1.4744,-.1784,-1.7871;-1.4521,-1.1746,-1.4992;-1.7972,.4161,-1.0025;.9897,.4655,-1.9833;.9426,1.3768,-2.3432;1.1662,.5523,-1.0134;1.6689,3.1643,1.25;1.4255,3.3913,2.156;-.4846,.0749,-1.9251;2.5523,-1.921,.8037;3.5121,-1.8851,.9028;2.241,-.9853,.8272;.4679,-.7438,4.3493;-.0477,-.9914,5.1265;.7267,-1.5925,3.9316;-2.1602,1.3672,.1138;-1.6102,2.1701,-.0318;-1.7926,.9364,.9145;.2619,2.9483,-2.9273;-.5482,2.6215,-3.3838;.6972,3.558,-3.5359;-1.0291,-.1677,2.0848;-1.2476,-1.0978,1.8657;-.5884,-.224,2.9601;-1.1673,-2.6208,-1.1768;-1.2364,-2.7593,-.2059;-2.7958,2.3097,-3.7732;-.2019,-2.6581,-1.3755;-2.0552,1.038,-3.3367;1.7014,-2.6811,2.1384; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF141/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OH3O CONF141 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 954 A 864 A 864 1211 954 75 75 1474.6785728197 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) -0.0508710789 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.579202 0.000000 6.465093 6.172797 0.000000 5.867155 3.903859 3.292200 0.000000 5.861130 4.077240 3.613977 0.983237 0.000000 7.251907 7.032278 4.125409 4.361358 3.643636 0.000000 7.867101 7.343713 3.888522 4.215202 3.597149 0.984545 0.000000 6.082803 3.543471 4.194121 0.983857 1.566593 5.179667 5.032523 0.000000 7.880653 7.810925 5.009046 5.280924 4.513445 0.965159 1.562096 6.061279 0.000000 4.246734 0.985409 6.388588 3.737259 3.753167 6.767532 7.064438 3.268596 7.503381 0.000000 4.583277 1.558075 7.351325 4.656618 4.625066 7.544334 7.877962 4.120973 8.227597 0.965549 0.000000 5.886556 6.110937 0.979653 3.809312 4.091849 4.408450 4.365837 4.698075 5.250279 6.439674 7.384526 0.000000 5.112066 5.253726 1.534145 3.411741 3.799139 4.791096 4.832259 4.207586 5.677444 5.662084 6.596271 0.971819 0.000000 8.873943 7.791859 3.893421 4.102356 3.746495 2.740137 1.775916 4.810250 3.252787 7.489677 8.333497 4.675801 5.167799 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3966,-1.6778,-.8817;3.3296,1.6047,.0659;-1.313,-1.8928,2.1436;-.4127,1.0767,1.0437;-.7067,1.0302,.1066;-2.806,-1.3633,-1.6655;-3.443,-1.0297,-.993;-.0225,1.9731,1.1539;-3.3296,-1.6229,-2.4336;2.7997,2.2361,-.4739;3.4388,2.8041,-.9225;-.6627,-2.6071,1.9805;.1923,-2.1452,1.9887;-4.2615,-.1362,.3053;-5.1336,-.4215,.6044;1.6543,3.1166,.5903;1.4261,-1.5949,-.9353;.5393,-2.1312,-.9771;1.3388,-.7122,-1.4707;1.5342,-.7627,1.4772;2.4187,-.3403,1.5163;.8748,-.0313,1.3791;.9614,3.4555,1.1989;.5227,4.1644,.7124;1.5077,-1.3031,.0501;-2.359,-.3792,2.2519;-2.5874,-.0978,3.1468;-1.6784,.2586,1.9313;-3.6634,2.3811,-.7449;-4.2829,2.6047,-1.4502;-3.9964,1.5393,-.3678;1.268,.6396,-2.1416;1.8135,1.2409,-1.5856;.3387,.9199,-2.0013;4.0325,.2927,.9973;4.2864,-.4051,.3491;4.7951,.4279,1.5733;-1.386,1.0277,-1.5712;-1.8238,.1611,-1.7062;-2.1266,1.6451,-1.387;-.7287,-2.9219,-.7688;-1.4957,-2.4035,-1.0998;4.777,-1.3335,-1.6998;-.7978,-2.8871,.2144;3.4606,-1.8317,-1.0874;-3.6578,-.2333,1.0793; 0.3665340 0.2180879 0.1881627 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= 5.24D-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= 932 928 932 932 932 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68264334713 -1147.71061090623 -0.027967559099 -1147.71071465328 -0.000103747047 -1147.71073348758 -0.000018834304 -1147.71074302009 -0.000009532510 -1147.71074310244 -0.000000082350 -1147.71074314085 -0.000000038407 -1147.71074314100 -0.000000000152 -1147.71074314110 -0.000000000100 -1147.71074314 9 1.143612229265e+03 -5.642099822061e+03 1.876132969920e+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. PT4390.100S Tue Nov 5 15:49:30 2024 -19.17069 -19.13640 -19.13543 -19.13488 -19.13432 -19.13395 -19.13379 -19.12913 -19.12762 -19.12595 -19.12589 -19.12502 -19.12229 -19.12172 -19.12060 -1.07516 -1.03417 -1.03278 -1.02630 -1.02584 -1.02109 -1.01973 -1.01810 -1.01504 -1.01279 -1.00891 -1.00612 -1.00210 -0.99911 -0.99483 -0.57342 -0.56196 -0.55364 -0.55211 -0.54647 -0.54529 -0.54233 -0.53820 -0.53748 -0.53631 -0.53501 -0.53318 -0.53144 -0.52703 -0.52324 -0.52079 -0.44509 -0.44409 -0.44006 -0.43245 -0.42322 -0.42118 -0.41299 -0.40861 -0.40507 -0.40112 -0.39746 -0.39215 -0.38679 -0.38248 -0.37361 -0.33905 -0.33718 -0.33663 -0.33497 -0.33359 -0.33276 -0.33192 -0.33132 -0.32700 -0.32608 -0.32424 -0.32340 -0.32035 -0.31948 -0.00451 0.01475 0.03231 0.03885 0.04762 0.05587 0.06076 0.07063 0.07616 0.08561 0.09019 0.09386 0.10530 0.10738 0.11764 0.12090 0.12570 0.12837 0.13201 0.13456 0.13677 0.13953 0.14976 0.15525 0.15770 0.16167 0.16391 0.16727 0.17130 0.17440 0.17814 0.18026 0.18473 0.18585 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0.88033 0.88620 0.88731 0.89159 0.89486 0.89762 0.90404 0.90736 0.91170 0.91468 0.92184 0.92343 0.92873 0.93321 0.93912 0.93978 0.94707 0.94731 0.95217 0.95487 0.96307 0.96417 0.97090 0.97535 0.98082 0.98803 0.99081 1.00177 1.00478 1.00996 1.01134 1.01856 1.02531 1.02558 1.03119 1.03636 1.04493 1.04677 1.05260 1.05560 1.05754 1.06321 1.06426 1.06910 1.07672 1.08093 1.09042 1.09302 1.09660 1.10406 1.10946 1.11150 1.11581 1.11865 1.12245 1.13169 1.14060 1.14243 1.14439 1.15517 1.15704 1.16083 1.16875 1.17150 1.17713 1.18884 1.19270 1.19891 1.20401 1.21027 1.21878 1.21927 1.23147 1.23258 1.24236 1.24418 1.25625 1.25837 1.26735 1.27199 1.28015 1.28619 1.28860 1.29579 1.29797 1.30862 1.31030 1.31797 1.32275 1.32676 1.33201 1.34313 1.35033 1.35412 1.36204 1.36756 1.37125 1.37781 1.38627 1.39299 1.40516 1.40733 1.41038 1.41647 1.42182 1.42867 1.44165 1.45776 1.46862 1.47503 1.48808 1.49342 1.50067 1.50780 1.52591 1.52821 1.52934 1.53763 1.54282 1.54668 1.55466 1.55855 1.56141 1.56328 1.56969 1.57358 1.58696 1.59464 1.60080 1.60528 1.61068 1.61728 1.62983 1.63576 1.63912 1.65242 1.65404 1.66492 1.67605 1.69357 1.70163 1.71908 1.72105 1.74374 1.75290 1.77488 1.78267 1.79419 1.81469 1.82558 1.83080 1.83591 1.86408 1.87210 1.88125 1.90381 1.91768 1.92737 1.93595 1.95610 1.95995 1.97805 2.03035 2.03753 2.06603 2.07726 2.09254 2.09792 2.10873 2.14607 2.16285 2.17084 2.19320 2.20202 2.21027 2.21591 2.22613 2.24194 2.24946 2.26344 2.26984 2.29211 2.30467 2.31143 2.31690 2.33437 2.34963 2.37469 2.42485 2.43695 2.46357 2.70152 2.71757 2.72330 2.73234 2.74701 2.74926 2.75494 2.76240 2.78762 2.79198 2.79490 2.80892 2.81792 2.83273 2.83920 2.84718 2.85930 2.86191 2.88944 2.90931 2.92747 2.94207 2.95484 2.96386 2.99095 2.99926 3.02070 3.04734 3.07640 3.08181 3.10647 3.12402 3.13188 3.15002 3.15486 3.15702 3.18237 3.19304 3.19433 3.20768 3.21802 3.22628 3.23407 3.23692 3.25087 3.25979 3.27650 3.28020 3.28234 3.29258 3.29487 3.29818 3.31269 3.31608 3.32731 3.34089 3.34487 3.34784 3.36458 3.37373 3.38177 3.38450 3.39221 3.39458 3.40250 3.40724 3.41836 3.42214 3.42809 3.43033 3.43750 3.44035 3.45638 3.45936 3.46459 3.47027 3.47535 3.48015 3.48604 3.49264 3.49685 3.50111 3.50682 3.51227 3.51447 3.52735 3.53306 3.53749 3.55103 3.55756 3.55952 3.56378 3.56590 3.56964 3.58221 3.58542 3.60141 3.60964 3.61152 3.62873 3.63236 3.65519 3.67734 3.68942 3.70425 3.72362 3.76205 3.79038 3.79630 3.81556 3.83043 3.85623 3.86936 3.91423 3.92411 3.92908 3.96332 3.97559 3.99411 4.00998 4.01445 4.01770 4.02121 4.03744 4.04556 4.04604 4.05486 4.06076 4.06685 4.08615 4.11477 4.11669 4.12183 4.13761 4.14937 4.16123 4.17040 4.17462 4.18470 4.19805 4.20024 4.21714 4.22645 4.23968 4.24301 4.25862 4.26321 4.26824 4.28164 4.28507 4.30477 4.32706 4.33795 4.34296 4.35174 4.35667 4.36618 4.37412 4.38314 4.39694 4.40506 4.41807 4.42427 4.43343 4.44914 4.46664 4.48751 4.49605 4.62837 4.63309 4.63422 4.63775 4.63840 4.65352 4.65589 4.66187 4.69313 4.73702 4.75379 4.76711 4.78028 4.78355 4.80400 4.83260 4.84221 4.84838 4.85701 4.85840 4.86439 4.87142 4.87819 4.88563 4.89635 4.90870 4.93223 4.93638 4.95145 4.95463 4.97646 5.01753 5.02918 5.03961 5.04613 5.04906 5.07298 5.10635 5.11685 5.13548 5.13682 5.14310 5.16459 5.18251 5.18835 5.19251 5.19625 5.20895 5.21509 5.22527 5.23371 5.24589 5.24840 5.25328 5.25985 5.27008 5.27389 5.28187 5.28402 5.28585 5.29262 5.29909 5.30506 5.31366 5.31634 5.32471 5.33113 5.33664 5.33864 5.34342 5.34984 5.35596 5.36714 5.37167 5.37748 5.37916 5.39241 5.39913 5.40518 5.40748 5.41232 5.42027 5.42633 5.42830 5.43314 5.44225 5.45037 5.45236 5.45626 5.46122 5.46654 5.46993 5.48241 5.49018 5.49186 5.49447 5.50890 5.52052 5.54102 5.55497 5.56108 5.56325 5.56818 5.57635 5.57733 5.58226 5.58466 5.58560 5.58674 5.59430 5.59492 5.59844 5.60561 5.60959 5.61632 5.62220 5.63527 5.64741 5.65202 5.65832 5.66624 5.67689 5.68645 5.69819 5.70940 5.71860 5.72416 5.73508 5.74133 5.75467 5.75970 5.76286 5.77727 5.77872 5.78465 5.79683 5.81213 5.83906 5.85244 5.86489 5.88619 5.89822 5.90770 5.93498 5.94510 5.95406 5.96295 5.97802 5.98878 6.01681 6.73570 6.79027 6.93162 6.94329 6.95486 6.95838 6.96955 6.97603 6.98198 6.98632 6.99206 6.99448 6.99718 7.00641 7.01268 7.01468 7.02381 7.02542 7.04730 7.05150 7.05484 7.06409 7.07881 7.08709 7.10204 7.10541 7.12327 7.13827 7.15141 7.17859 7.20745 14.35558 14.36512 14.37109 14.37336 14.37623 14.37941 14.38434 14.38784 14.38970 14.39040 14.39433 14.39553 14.40044 14.40679 14.40759 14.41297 14.41614 14.42008 14.42675 14.42918 14.43302 14.43644 14.43890 14.44722 14.45444 14.45684 14.45921 14.46080 14.46597 14.46847 14.47531 14.47965 14.48199 14.48403 14.48780 14.49610 14.50113 14.50481 14.50694 14.51009 14.52286 14.53709 14.54596 14.56651 14.59819 14.65950 14.66798 14.67137 14.67306 14.67893 14.68259 14.68372 14.68667 14.69446 14.69943 14.70717 14.71177 14.72729 14.73199 14.85252 14.89422 15.04935 15.05086 15.05208 15.05554 15.05667 15.05844 15.06260 15.06815 15.07249 15.07544 15.08367 15.08849 15.09436 15.12443 49.99833 49.99914 50.01084 50.01652 50.03573 50.04225 50.04841 50.05083 50.06118 50.07395 50.08480 50.09475 50.09981 50.10895 50.15408 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 -0.679298 0.456601 0.418503 -0.892638 0.478202 -0.775788 0.458481 0.482316 0.304147 -0.751783 0.305231 -0.749444 0.322700 -0.755356 0.308908 0.491219 -0.929037 0.628634 0.615446 -0.919001 0.431246 0.461408 -0.808458 0.290945 0.664407 -0.786164 0.300349 0.477527 -0.772380 0.291890 0.465730 -0.859135 0.440453 0.413397 -0.752163 0.466893 0.315792 -0.804075 0.404085 0.412691 -0.925473 0.474087 0.287954 0.448633 0.372720 0.469600 1.00000 -0.7683 5.1235 -2.5050 5.7546 -7.5749 -107.6927 -89.4384 13.8738 -0.1778 1.2123 60.6605 -39.4574 -21.2031 13.8738 -0.1778 1.2123 -47.8272 123.7610 12.2949 16.9164 40.2575 -33.6434 -40.5478 -1.5106 -56.4665 -4.7330 -1923.5739 -2105.6992 -1125.9267 334.3386 74.6186 82.7765 -77.2157 -20.3044 81.3944 -961.5296 -489.4015 -617.4868 -35.8467 15.9302 -27.0169 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF141water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7107431 RMSD=3.297e-09 Dipole=-0.4896302,1.2838086,1.799435 Quadrupole=-14.4779166,15.540833,-1.0629164,-9.3739307,4.3012822,-36.6912839 PG=C01 [X(H31O15)] 0 -2.0051571535 1.7854822616 -3.9538677517 0 -0.2390526405 3.443502585 -1.3190000655 0 1.9483663968 -2.3129747599 -0.8928658252 0 1.3091239456 0.4901492997 0.7110177877 0 0.4549654636 0.2705842942 1.1457130467 0 -1.3240880342 -2.882935091 1.5535981197 0 -0.4899526463 -3.0840017355 2.0364213282 0 1.5187268178 1.4100479355 0.9899952391 0 -2.0143454375 -3.4175697429 1.9649879219 0 -0.531720201 3.5525765788 -0.3843983194 0 -0.9719198091 4.410891826 -0.3419330353 0 1.5258120383 -2.389363619 -1.7733952556 0 1.4625362791 -1.4687248951 -2.0781137613 0 1.0916192752 -3.0093214168 2.8407404112 0 1.4886685958 -3.8173958576 3.1883563561 0 0.8844521696 3.3985388212 0.706694371 0 -1.47435756 -0.1784275824 -1.7871297314 0 -1.4520746919 -1.1745917455 -1.499236996 0 -1.7971911546 0.4161445603 -1.0024951278 0 0.9897027499 0.465479003 -1.9832552765 0 0.9426405651 1.3768263603 -2.3431808749 0 1.1662369702 0.5523250334 -1.0134251446 0 1.6689247474 3.1642819039 1.2499670016 0 1.4255305926 3.3913373108 2.1559508213 0 -0.4845933544 0.0749392939 -1.925079389 0 2.5523223235 -1.9209636137 0.8037161577 0 3.5120507243 -1.8851391493 0.9027803794 0 2.2410366854 -0.9853067995 0.8272444425 0 0.4678949201 -0.7437933304 4.3493317414 0 -0.0476993513 -0.9914389994 5.1265114526 0 0.7266877627 -1.5925445456 3.9316445086 0 -2.1601879299 1.3672380336 0.1138390604 0 -1.6102413394 2.1700703044 -0.0318424466 0 -1.7926067016 0.9363822759 0.9145475574 0 0.2619404303 2.9483491808 -2.9273122056 0 -0.5482366051 2.6214934852 -3.3838192739 0 0.6972219794 3.557984185 -3.5359328587 0 -1.0291439477 -0.1676660393 2.0848328179 0 -1.2476432016 -1.0977542562 1.8656917338 0 -0.5884140131 -0.2240253929 2.9600964376 0 -1.1672627545 -2.6207777029 -1.1767988092 0 -1.2363837799 -2.7593000772 -0.2059497153 0 -2.7957865896 2.3097040224 -3.7731622185 0 -0.2019186134 -2.6581086677 -1.3754836196 0 -2.0552321063 1.0380137899 -3.3367298052 0 1.7014013575 -2.6811111529 2.1384335334