Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2OH3O CONF332 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:2.2603,.7509,1.8764;-.9395,1.1476,1.697;-1.477,-5.2951,1.0197;1.721,-1.819,1.2643;1.9509,-.9069,1.5592;-3.3272,.5185,-.6203;-3.0585,.3846,.3163;2.2328,-2.4155,1.8203;-4.288,.4541,-.6262;-.1874,1.7476,1.5087;-.5695,2.6486,1.4163;-1.4143,-4.8502,1.8707;-2.2875,-4.9571,2.2611;-2.2689,.006,1.8289;-2.7748,-.049,2.6458;3.9532,.5154,-1.3115;.2365,-.6427,-2.2813;-.6182,-1.1109,-1.9319;.2532,.2902,-1.8604;2.191,-1.9028,-1.4211;2.9922,-1.3374,-1.5699;2.0702,-1.9263,-.4455;4.2892,-.2849,-1.7798;4.2722,-.0461,-2.7119;1.074,-1.1784,-1.9215;-.9916,-2.2497,1.1743;-1.165,-3.17,1.4719;-.0229,-2.1135,1.2447;-1.3626,4.1572,.9192;-.6392,4.7277,.641;-1.7344,3.8132,.0846;.2754,1.6735,-1.2277;.1717,1.5888,-.2542;-.5298,2.1639,-1.4936;3.2778,1.8547,-.4672;2.4351,2.001,-.9146;3.0159,1.4918,.4017;-2.2041,2.8728,-1.4169;-2.6954,2.0605,-1.1628;-2.6603,3.2343,-2.1831;-1.8345,-1.7441,-1.3616;-2.4478,-.9988,-1.2033;2.638,.9653,2.7356;-1.5381,-2.0078,-.4591;1.3737,1.1795,1.851;-1.8476,-.8771,1.698; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521561/Gau-2086589.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521561/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF332/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 CONF332 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 1 2 2 3 4 4 4 4 6 6 6 6 7 10 10 10 11 12 12 14 14 16 16 17 17 17 18 19 20 20 20 21 23 26 26 26 26 29 29 31 32 32 34 35 35 38 38 41 41 5 37 43 45 10 14 12 5 8 22 28 7 9 39 42 14 11 33 45 29 13 27 15 46 23 35 18 19 25 41 32 21 22 25 23 24 27 28 44 46 30 31 38 33 34 38 36 37 39 40 42 44 1.716 1.8151 0.9627 0.9851 0.9804 1.7573 0.9624 0.9858 0.9627 1.7484 1.7687 0.9835 0.963 1.7525 1.8481 1.7478 0.983 1.8061 1.6962 1.7754 0.9625 1.7447 0.9624 0.9872 0.9862 1.7213 1.0353 1.0236 1.0573 1.4851 1.5212 0.9918 0.9834 1.4223 1.6834 0.9624 0.9827 0.9807 1.7393 1.7004 0.9624 0.9763 1.8329 0.9827 0.9796 1.8198 0.9652 0.9774 0.9827 0.9622 0.978 0.9859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 5 5 37 37 43 5 5 5 8 8 22 7 7 7 9 9 39 2 2 2 11 11 33 3 3 13 2 2 2 7 7 15 18 18 19 21 21 22 16 16 21 27 27 27 28 28 44 11 11 30 19 19 33 32 16 16 36 31 31 31 34 34 39 18 18 42 1 1 1 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 34 35 35 35 38 38 38 38 38 38 41 41 41 37 43 45 43 45 45 8 22 28 22 28 28 9 39 42 39 42 42 11 33 45 33 45 45 13 27 27 7 15 46 15 46 46 19 25 25 22 25 25 21 24 24 28 44 46 44 46 46 30 31 31 33 34 34 38 36 37 37 34 39 40 39 40 40 42 44 44 108.615 116.794 104.6716 118.0954 100.1449 106.2135 106.0516 107.6195 112.7907 114.8727 115.3022 100.1292 105.623 108.4306 93.3591 114.6268 114.6989 116.9482 106.3151 106.6294 117.5298 93.7954 133.1332 89.116 104.3684 104.6201 109.2268 97.8207 119.9006 104.3722 120.6325 105.7741 106.6064 106.6679 108.051 108.0003 105.1727 106.9367 105.347 100.7 104.6257 105.2066 106.4172 111.0524 125.0215 111.0107 111.2826 91.0792 104.4069 96.3219 104.3627 109.3998 109.2887 103.022 160.0282 103.48 104.6088 103.5615 89.9218 109.9013 125.5273 98.5582 123.2987 106.222 104.5296 102.6708 104.1429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 10 1 6 10 23 17 17 20 4 17 12 4 29 10 1 6 6 26 1 14 10 1 6 10 23 17 17 20 4 17 12 4 29 10 1 6 6 26 1 14 2 5 7 11 16 18 19 21 22 25 27 28 31 33 37 39 42 44 45 46 2 5 7 11 16 18 19 21 22 25 27 28 31 33 37 39 42 44 45 46 14 4 14 29 35 41 32 23 20 20 26 26 38 32 35 38 41 41 10 26 14 4 14 29 35 41 32 23 20 20 26 26 38 32 35 38 41 41 10 26 4 6 16 6 3 1 4 1 6 1 8 2 1 3 6 1 1 7 3 1 4 6 16 6 3 1 4 1 6 1 8 2 1 3 6 1 1 7 3 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 -2 177.2809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.2798 168.8591 170.2783 176.4046 177.0777 179.7611 176.7821 173.9058 179.5834 178.8102 178.917 168.2344 188.6682 170.3577 171.1845 167.4017 174.0259 173.1349 174.4532 186.5348 175.0011 185.2714 186.7694 180.5803 178.969 180.1976 182.5167 177.3792 179.3155 174.9431 176.3046 178.5238 172.4714 181.8412 177.9702 177.5338 175.3931 189.4656 190.7978 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 37 37 37 43 43 43 45 45 45 5 5 5 37 37 37 43 43 43 5 5 43 43 45 45 5 5 8 8 28 28 5 5 5 8 8 8 22 22 22 9 9 9 39 39 39 42 42 42 7 7 7 9 9 9 42 42 42 7 7 9 9 39 39 11 11 11 33 33 33 45 45 45 2 2 33 33 45 45 2 2 11 11 45 45 3 3 3 13 13 13 2 2 2 7 7 7 15 15 15 18 18 19 19 18 18 25 25 19 19 25 25 22 22 25 25 21 21 24 24 27 27 28 28 46 46 11 11 11 30 30 30 19 33 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 34 34 34 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 35 35 35 35 35 35 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 32 32 32 32 32 32 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 20 20 20 20 32 32 32 32 41 41 41 41 23 23 23 23 35 35 35 35 41 41 41 41 41 41 38 38 38 38 38 38 34 34 38 38 38 8 22 28 8 22 28 8 22 28 2 11 33 2 11 33 2 11 33 16 36 16 36 16 36 21 25 21 25 21 25 27 44 46 27 44 46 27 44 46 2 15 46 2 15 46 2 15 46 31 34 40 31 34 40 31 34 40 18 44 18 44 18 44 7 15 46 7 15 46 7 15 46 30 31 30 31 30 31 19 34 19 34 19 34 28 44 46 28 44 46 27 28 44 27 28 44 27 28 44 21 22 21 22 33 34 33 34 42 44 42 44 16 24 16 24 36 37 36 37 18 42 18 42 18 42 34 39 40 34 39 40 38 38 31 39 40 116.4563 -7.369 -114.1803 -20.9164 -144.7417 108.447 -138.4979 97.6768 -9.1345 28.9881 -168.0225 -77.308 139.2659 -57.7447 32.9698 -96.0604 66.9289 157.6434 -24.2612 81.7969 113.3628 -140.5792 -132.268 -26.21 36.015 -75.3421 -82.4166 166.2263 153.0557 41.6985 -142.659 96.7391 -1.9677 -19.7638 -140.3656 120.9275 103.907 -16.6949 -115.4017 -145.5442 -12.4054 108.2693 -18.291 114.8478 -124.4775 99.0093 -127.8519 -7.1771 -17.9311 73.0103 -159.3235 100.3254 -168.7332 -41.067 -119.7172 -28.7758 98.8904 -101.8041 2.7998 150.4976 -104.8984 8.6488 113.2528 59.1439 -73.2174 166.9403 -38.7998 -171.1611 68.9966 -134.2248 93.4139 -26.4284 -174.1005 -68.6028 -67.6207 37.877 18.1687 123.6664 -44.0931 71.0726 -151.162 -35.9963 75.6781 -169.1563 -98.0776 21.1527 128.0874 150.9163 -89.8534 17.0813 149.4912 16.7281 -94.8436 -110.5503 116.6867 5.115 20.3276 -112.4355 135.9928 -166.6425 -55.1389 -51.8373 59.6663 52.2244 -59.8318 -63.6186 -175.6748 29.6506 -78.3502 144.6841 36.6834 -56.1908 -164.2587 54.3407 -53.7272 -55.0775 52.5639 53.3419 160.9833 -130.6492 122.2008 -11.1988 -118.3488 101.1428 -6.0072 -42.8418 54.9893 -174.198 61.7356 159.5666 -69.6207 98.5372 -17.7033 59.2062 -50.9163 -166.8192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1459.2188820245 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.37D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 44 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00104 0.00138 0.00194 0.00238 0.00291 0.00351 0.00377 0.00413 0.00451 0.00475 0.00533 0.00613 0.00693 0.00742 0.00865 0.00908 0.00968 0.01173 0.01205 0.01265 0.01346 0.01520 0.01576 0.01716 0.01804 0.02139 0.02359 0.02383 0.02557 0.02715 0.02788 0.03038 0.03116 0.03225 0.03251 0.03399 0.03479 0.03563 0.03643 0.03710 0.03811 0.03827 0.03887 0.03946 0.04108 0.04220 0.04258 0.04413 0.04640 0.04688 0.04740 0.04811 0.04890 0.05002 0.05100 0.05125 0.05283 0.05334 0.05376 0.05527 0.05595 0.05615 0.05702 0.05831 0.05964 0.06042 0.06219 0.06273 0.06345 0.06444 0.06599 0.06679 0.06782 0.06865 0.06962 0.06984 0.07037 0.07125 0.07241 0.07371 0.07427 0.07554 0.07703 0.07861 0.08106 0.08196 0.08430 0.08719 0.08847 0.09095 0.09230 0.09369 0.10336 0.10926 0.11463 0.12059 0.13780 0.15110 0.15948 0.16785 0.34533 0.35378 0.39224 0.40884 0.42085 0.43641 0.44697 0.45698 0.47385 0.47799 0.47908 0.48629 0.49175 0.49610 0.49726 0.50119 0.50285 0.50664 0.50799 0.51434 0.52140 0.54480 0.54847 0.54876 0.54950 0.54956 0.54974 0.55004 0.55083 0.55539 0.57995 -1.08804649e-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 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 3.32373 3.48939 1.82420 1.86220 1.85632 3.34203 1.82595 1.86380 1.82449 3.34926 3.39604 1.86170 1.82488 3.35832 3.47783 3.34449 1.85752 3.37096 3.27898 3.40125 1.82586 3.37360 1.82351 1.86804 1.86597 3.31153 1.94754 1.93271 1.96273 2.87554 2.91905 1.86525 1.85951 2.82259 3.31911 1.82377 1.85520 1.85521 3.33184 3.26657 1.82399 1.85407 3.42048 1.86463 1.85410 3.44211 1.84213 1.85024 1.86101 1.82346 1.85331 1.86241 1.90304 2.01262 1.81085 2.10357 1.73249 1.85354 1.84916 1.85664 2.00756 2.01455 1.98858 1.74790 1.84636 1.93651 1.61035 2.00451 2.00787 2.00859 1.85204 1.87014 2.07660 1.64233 2.30899 1.52243 1.82729 1.93376 1.93144 1.67113 2.06902 1.83097 2.12549 1.87849 1.86241 1.85691 1.89610 1.88032 1.84361 1.84396 1.83139 1.73522 1.83739 1.92299 1.86526 2.09350 2.04892 1.98513 1.92860 1.52686 1.92303 1.68253 1.83495 1.91748 1.89698 1.80197 2.77189 1.86881 1.82343 1.79975 1.56845 1.88804 2.14304 1.74393 2.21010 1.85835 1.83574 1.78911 1.82765 3.09169 3.04126 2.93962 2.96424 3.04627 3.09361 3.13813 3.07620 3.00116 3.13344 3.15665 3.09996 2.97236 3.29030 2.92475 2.97161 2.94037 3.07083 3.02926 3.04944 3.25399 3.05406 3.25897 3.26255 3.10277 3.11543 3.15459 3.21931 3.11249 3.15158 3.15160 3.06939 3.03459 3.03869 3.18000 3.12746 3.09902 3.02832 3.33656 3.30867 2.12322 -0.03651 -1.90430 -0.31911 -2.47884 1.93655 -2.34680 1.77666 -0.09113 0.45348 -2.94750 -1.39362 2.37645 -1.02453 0.52934 -1.69087 1.19134 2.74521 -0.53510 1.37187 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-0.00100 -0.00022 0.00035 -0.00084 -0.00006 -0.00013 -0.00034 0.00044 0.00023 0.00033 0.00012 -0.00056 -0.00029 -0.00056 -0.00029 -0.00026 0.00002 -0.00006 0.00006 0.00040 -0.00020 -0.00008 0.00026 -0.00033 -0.00021 0.00013 -0.00029 -0.00028 -0.00012 -0.00038 -0.00037 -0.00021 -0.00046 -0.00044 -0.00029 0.00010 0.00039 0.00049 0.00006 0.00035 0.00045 0.00020 0.00048 0.00058 -0.00019 0.00004 -0.00025 -0.00001 -0.00044 -0.00020 0.00046 0.00057 0.00072 0.00017 0.00027 0.00042 -0.00050 -0.00040 -0.00025 -0.00016 -0.00021 0.00003 -0.00002 0.00073 0.00068 -0.00017 0.00018 -0.00032 0.00003 -0.00003 0.00032 -0.00004 -0.00033 -0.00017 -0.00011 -0.00041 -0.00024 0.00010 -0.00012 0.00022 0.00009 -0.00013 0.00022 0.00025 0.00003 0.00037 0.00028 0.00017 0.00029 0.00017 -0.00011 -0.00021 -0.00008 -0.00018 -0.00002 -0.00010 0.00004 -0.00004 0.00032 0.00032 0.00026 0.00026 -0.00012 -0.00008 -0.00003 0.00001 0.00043 0.00047 0.00026 0.00030 0.00002 0.00005 0.00015 0.00023 -0.00038 0.00033 0.00041 -0.00020 0.00019 0.00001 -0.00032 0.00018 0.00016 3.32394 3.48950 1.82420 1.86220 1.85633 3.34196 1.82595 1.86378 1.82449 3.34944 3.39613 1.86170 1.82488 3.35838 3.47790 3.34438 1.85750 3.37047 3.27914 3.40130 1.82586 3.37357 1.82352 1.86805 1.86599 3.31130 1.94760 1.93270 1.96273 2.87535 2.91894 1.86526 1.85949 2.82266 3.31928 1.82377 1.85520 1.85519 3.33174 3.26659 1.82399 1.85409 3.42030 1.86464 1.85408 3.44229 1.84211 1.85023 1.86102 1.82347 1.85331 1.86243 1.90304 2.01276 1.81050 2.10385 1.73227 1.85351 1.84914 1.85668 2.00774 2.01448 1.98824 1.74815 1.84641 1.93629 1.61031 2.00448 2.00808 2.00859 1.85205 1.87031 2.07658 1.64256 2.30870 1.52285 1.82730 1.93387 1.93142 1.67112 2.06904 1.83080 2.12546 1.87875 1.86235 1.85690 1.89613 1.88034 1.84359 1.84372 1.83139 1.73508 1.83740 1.92310 1.86529 2.09362 2.04932 1.98488 1.92844 1.52667 1.92320 1.68254 1.83490 1.91755 1.89721 1.80197 2.77152 1.86858 1.82346 1.79982 1.56872 1.88750 2.14310 1.74395 2.21027 1.85828 1.83561 1.78931 1.82768 3.09200 3.04114 2.93947 2.96388 3.04647 3.09370 3.13802 3.07635 3.00104 3.13344 3.15658 3.10013 2.97233 3.29006 2.92476 2.97192 2.94060 3.07097 3.02930 3.04938 3.25400 3.05398 3.25911 3.26264 3.10282 3.11552 3.15486 3.21924 3.11261 3.15154 3.15149 3.06934 3.03477 3.03894 3.17998 3.12708 3.09884 3.02842 3.33656 3.30872 2.12353 -0.03613 -1.90427 -0.31940 -2.47907 1.93598 -2.34688 1.77664 -0.09150 0.45377 -2.94840 -1.39375 2.37663 -1.02554 0.52912 -1.69052 1.19049 2.74515 -0.53523 1.37153 1.89188 -2.48455 -2.39262 -0.48585 0.60161 -1.31435 -1.46132 2.90590 2.67693 0.76097 -2.34363 1.58681 -0.06971 -0.18849 -2.54124 2.08543 1.97335 -0.37940 -2.03591 -2.51718 -0.24122 1.90778 -0.24620 2.02976 -2.10442 1.75841 -2.24882 -0.09982 -0.36813 1.22152 -2.74502 1.73043 -2.96310 -0.64646 -2.12858 -0.53893 1.77771 -1.77705 0.05419 2.63048 -1.82146 0.18778 2.01902 0.98891 -1.30163 2.89615 -0.72943 -3.01997 1.17781 -2.36821 1.62444 -0.46097 3.11172 -1.30118 -1.30317 0.56711 0.15071 2.02099 -0.72537 1.28638 -2.59612 -0.58437 1.37840 -2.89304 -1.75641 0.54347 2.34940 2.51030 -1.47301 0.33293 2.48931 0.31276 -1.66442 -2.07478 2.03186 0.05468 0.25999 -1.91655 2.38946 -2.92363 -0.98203 -0.91914 1.02247 0.87176 -1.08528 -1.15621 -3.11324 0.50613 -1.39238 2.51180 0.61329 -1.04744 -2.95593 0.86155 -1.04694 -0.88353 1.00307 1.10232 2.98892 -2.38485 2.01539 -0.12982 -2.01276 1.79923 -0.08371 -0.71560 1.02282 -3.07981 1.22440 2.96282 -1.13981 1.68216 -0.35348 1.07250 -0.81960 -2.90111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001319 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.353175e-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 1 2 2 3 4 4 4 4 6 6 6 6 7 10 10 10 11 12 12 14 14 16 16 17 17 17 18 19 20 20 20 21 23 26 26 26 26 29 29 31 32 32 34 35 35 38 38 41 41 5 37 43 45 10 14 12 5 8 22 28 7 9 39 42 14 11 33 45 29 13 27 15 46 23 35 18 19 25 41 32 21 22 25 23 24 27 28 44 46 30 31 38 33 34 38 36 37 39 40 42 44 1.7588 1.8465 0.9653 0.9854 0.9823 1.7685 0.9663 0.9863 0.9655 1.7724 1.7971 0.9852 0.9657 1.7771 1.8404 1.7698 0.983 1.7838 1.7352 1.7999 0.9662 1.7852 0.965 0.9885 0.9874 1.7524 1.0306 1.0227 1.0386 1.5217 1.5447 0.987 0.984 1.4936 1.7564 0.9651 0.9817 0.9817 1.7631 1.7286 0.9652 0.9811 1.81 0.9867 0.9811 1.8215 0.9748 0.9791 0.9848 0.9649 0.9807 0.9855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 5 5 37 37 43 5 5 5 8 8 22 7 7 7 9 9 39 2 2 2 11 11 33 3 3 13 2 2 2 7 7 15 18 18 19 21 21 22 16 16 21 27 27 27 28 28 44 11 11 30 19 19 33 32 16 16 36 31 31 31 34 34 39 18 18 42 1 1 1 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 34 35 35 35 38 38 38 38 38 38 41 41 41 37 43 45 43 45 45 8 22 28 22 28 28 9 39 42 39 42 42 11 33 45 33 45 45 13 27 27 7 15 46 15 46 46 19 25 25 22 25 25 21 24 24 28 44 46 44 46 46 30 31 31 33 34 34 38 36 37 37 34 39 40 39 40 40 42 44 44 109.0359 115.3147 103.7539 120.5257 99.2643 106.1998 105.9493 106.3776 115.0248 115.4254 113.9373 100.1472 105.7889 110.9541 92.266 114.8501 115.0425 115.0839 106.1138 107.1511 118.9801 94.0986 132.2953 87.2288 104.6962 110.7961 110.6632 95.7486 118.5462 104.9069 121.7816 107.6295 106.7085 106.3933 108.6387 107.7344 105.6308 105.6512 104.9312 99.4207 105.275 110.1792 106.8718 119.9489 117.3945 113.7396 110.5005 87.4825 110.1815 96.4019 105.1347 109.8637 108.6888 103.245 158.8177 107.0749 104.4749 103.1181 89.8654 108.1767 122.7874 99.9199 126.6291 106.4756 105.18 102.5083 104.7165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 10 1 6 10 23 17 17 20 4 17 12 4 29 10 1 6 6 26 1 14 10 1 6 10 23 17 17 20 4 17 12 4 29 10 1 6 6 26 1 2 5 7 11 16 18 19 21 22 25 27 28 31 33 37 39 42 44 45 46 2 5 7 11 16 18 19 21 22 25 27 28 31 33 37 39 42 44 45 14 4 14 29 35 41 32 23 20 20 26 26 38 32 35 38 41 41 10 26 14 4 14 29 35 41 32 23 20 20 26 26 38 32 35 38 41 41 10 4 6 16 6 3 1 4 1 6 1 8 2 1 3 6 1 1 7 3 1 4 6 16 6 3 1 4 1 6 1 8 2 1 3 6 1 1 7 3 -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 -2 177.1406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.2514 168.428 169.8383 174.5386 177.251 179.8017 176.2535 171.9538 179.5329 180.8628 177.6145 170.3039 188.5202 167.5758 170.2605 168.4707 175.9457 173.5638 174.7201 186.4401 174.985 186.725 186.9302 177.7757 178.5008 180.7449 184.4527 178.3324 180.5722 180.5736 175.8629 173.8689 174.1042 182.2007 179.19 177.5606 173.5101 191.1709 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 37 37 37 43 43 43 45 45 45 5 5 5 37 37 37 43 43 43 5 5 43 43 45 45 5 5 8 8 28 28 5 5 5 8 8 8 22 22 22 9 9 9 39 39 39 42 42 42 7 7 7 9 9 9 42 42 42 7 7 9 9 39 39 11 11 11 33 33 33 45 45 45 2 2 33 33 45 45 2 2 11 11 45 45 3 3 3 13 13 13 2 2 2 7 7 7 15 15 15 18 18 19 19 18 18 25 25 19 19 25 25 22 22 25 25 21 21 24 24 27 27 28 28 46 46 11 11 11 30 30 30 19 33 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 34 34 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 35 35 35 35 35 35 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 32 32 32 32 32 32 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 20 20 20 20 32 32 32 32 41 41 41 41 23 23 23 23 35 35 35 35 41 41 41 41 41 41 38 38 38 38 38 38 34 34 38 38 8 22 28 8 22 28 8 22 28 2 11 33 2 11 33 2 11 33 16 36 16 36 16 36 21 25 21 25 21 25 27 44 46 27 44 46 27 44 46 2 15 46 2 15 46 2 15 46 31 34 40 31 34 40 31 34 40 18 44 18 44 18 44 7 15 46 7 15 46 7 15 46 30 31 30 31 30 31 19 34 19 34 19 34 28 44 46 28 44 46 27 28 44 27 28 44 27 28 44 21 22 21 22 33 34 33 34 42 44 42 44 16 24 16 24 36 37 36 37 18 42 18 42 18 42 34 39 40 34 39 40 38 38 31 39 121.6515 -2.0916 -109.1086 -18.2836 -142.0268 110.9563 -134.4615 101.7954 -5.2216 25.9827 -168.8793 -79.8486 136.1605 -58.7015 30.3291 -96.8795 68.2585 157.2891 -30.659 78.6025 108.3716 -142.3669 -137.1056 -27.8441 34.5021 -75.2901 -83.6954 166.5124 153.3916 43.5995 -134.2766 90.9139 -4.0167 -10.7884 -145.598 119.4715 113.0835 -21.726 -116.6565 -144.2074 -13.8054 109.3147 -14.0843 116.3177 -120.5622 100.7757 -128.8223 -5.7022 -21.0978 69.966 -157.3061 99.1427 -169.7935 -37.0655 -121.9698 -30.906 101.822 -101.8066 3.1024 150.7297 -104.3613 10.7842 115.6933 56.6338 -74.6103 165.8961 -41.8031 -173.0472 67.4592 -135.6595 93.0963 -26.3972 178.2974 -74.5402 -74.6681 32.4943 8.593 115.7555 -41.5512 73.6938 -148.7283 -33.4833 78.9781 -165.7769 -100.6328 31.1573 134.6204 143.8359 -84.3741 19.089 142.621 17.9265 -95.3769 -118.8814 116.4242 3.1208 14.8824 -109.812 136.8846 -167.5281 -56.2759 -52.6792 58.5729 49.9543 -62.1699 -66.2411 -178.3652 29.0006 -79.7718 143.9133 35.1409 -60.0321 -169.381 49.3486 -60.0004 -50.6157 57.4758 63.1601 171.2517 -136.6666 115.4467 -7.4533 -115.3399 103.0871 -4.7996 -41.0092 58.5901 -176.4383 70.1343 169.7336 -65.2948 96.3696 -20.2534 61.4679 -46.9697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0486017257 PCM SMD-Coulomb. 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1.735163 2.504509 6.661786 7.089584 3.892977 4.448692 4.197385 4.657875 4.858289 3.961295 4.612737 4.592939 3.970091 4.933256 5.665193 4.473658 4.318918 5.100060 3.723659 4.196004 4.387787 4.458389 3.248390 2.427665 3.941000 3.075710 3.040326 2.228575 5.136390 5.161547 6.073786 5.438010 5.379173 1.560037 4.965461 0.000000 4.501210 2.237034 4.504817 3.730099 3.834394 3.124141 2.273587 4.363448 3.672818 3.131213 3.776603 3.867392 3.952959 0.988524 1.567424 6.735216 4.485906 3.821640 4.294932 5.234369 5.891892 4.633041 7.155624 7.741186 4.641419 1.728593 2.348079 2.267264 5.140832 5.932782 5.025070 4.440441 3.746189 4.658800 6.152792 5.651025 5.585015 4.968844 4.270979 5.801430 3.140156 2.941508 5.052222 2.414320 3.898398 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:-.9295,1.5292,2.4386;-.1298,-1.5407,1.5975;5.9437,.4196,-.0585;1.423,2.1521,1.1806;.6097,1.9589,1.704;.457,-3.1622,-1.2944;.7967,-2.9875,-.3863;1.9467,2.7593,1.7184;.8255,-4.0165,-1.553;-.9869,-1.0859,1.7506;-1.6699,-1.7924,1.776;5.4786,.1384,.7404;5.8593,-.7232,.9553;1.4031,-2.2819,1.1193;1.8836,-2.8082,1.7699;-2.3109,3.5186,-.3297;-.2059,.8093,-2.2621;.593,.1582,-2.2561;-.9079,.4107,-1.6342;.5267,3.0208,-1.2696;-.3067,3.5255,-1.1111;.8739,2.7952,-.377;-1.868,4.2666,-.798;-2.3565,4.375,-1.6232;.1015,1.7156,-1.8583;2.7628,-.1026,.2689;3.7255,-.006,.4354;2.33,.7042,.6232;-2.8768,-3.0846,1.4398;-3.7703,-2.7545,1.5956;-2.7697,-3.0833,.4645;-1.9547,-.2061,-.6804;-1.5287,-.4414,.178;-2.2331,-1.0758,-1.0391;-2.9361,2.1528,.5728;-2.7964,1.3592,.0242;-2.2985,2.0313,1.3058;-2.2814,-2.8824,-1.2668;-1.3172,-3.0702,-1.3378;-2.7072,-3.3605,-1.9887;1.7479,-.8291,-2.1737;1.3313,-1.6962,-1.9824;-.9937,1.6926,3.3879;2.189,-.5719,-1.3308;-.9791,.5517,2.3239;1.9888,-1.5226,.8794; 0.2644636 0.2579148 0.1833816 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 518 517 517 518 518 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= 1.34D-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= 516 515 515 515 516 MxSgAt= 46 MxSgA2= 46. 1 3.71172842e-01 -4.22551167e+00 1.18939775e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 1 0.001532816 -0.000321667 -0.001603543 -0.001606266 -0.000739603 0.000251470 0.000308523 -0.002249778 -0.003449499 -0.001687133 -0.000544061 -0.001644675 0.000686183 0.001583701 0.000440671 0.001246487 -0.000098904 -0.001873404 0.000747157 -0.000305173 0.002043454 0.001217474 -0.002008781 0.001620266 -0.002747512 -0.000055019 -0.000410072 0.001475617 0.000142824 -0.000228350 -0.000267421 0.000180707 0.000058081 0.002373612 0.001137827 0.001888764 -0.003359797 -0.000480594 0.002055800 -0.000011769 0.001339582 -0.001167767 -0.001334589 0.000189061 0.002274868 -0.000394128 0.001651938 0.000980820 0.000092296 -0.000568050 -0.001543628 0.002124006 0.001003597 -0.000843255 0.000084742 -0.000815042 -0.000410762 0.001854251 -0.002482092 -0.000312506 -0.000001880 -0.000498957 0.000036927 -0.000250781 -0.000351304 0.001647975 0.001938992 -0.001607718 0.000710303 0.000916650 0.000472739 -0.003402743 -0.002285341 0.001491344 -0.000922809 -0.000816198 0.000277622 -0.000580040 0.000081285 -0.000367692 0.000095398 0.001953401 -0.000093332 0.000221717 -0.001094647 -0.000160228 0.002814085 0.002276216 0.002679122 -0.000244146 -0.001188364 -0.001463606 -0.003347590 0.003212952 0.001521883 0.000097259 0.000398478 0.000215332 0.001873531 -0.001226308 0.000728392 -0.000250894 0.003052908 0.001155433 -0.000534682 -0.004847090 0.000786039 -0.002256875 -0.000831539 -0.001083301 0.003049532 0.002280704 0.001439401 0.001483702 -0.001197458 -0.002220962 0.000572117 -0.001341444 0.001467705 -0.002236717 -0.001921315 -0.002114948 -0.000959596 -0.001647292 0.001729284 0.000217217 0.001272191 0.000300802 0.002299800 0.000262839 -0.000299982 0.001810105 -0.001840575 0.001014526 -0.000146892 0.000509067 -0.001578067 -0.000173420 0.004847090 0.001527252 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67150036479 -1147.67150122431 -0.000000859518 -1147.67150122474 -0.000000000428 -1147.67150123464 -0.000000009905 -1147.67150123482 -0.000000000177 -1147.67150123 5 1.143719188840e+03 -5.595509589158e+03 1.853140115257e+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) PT56984.300S Tue Nov 5 15:07:21 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 -0.742395 0.418599 0.322232 -0.741732 0.423258 -0.726346 0.403821 0.343469 0.348503 -0.846800 0.433446 -0.638899 0.322943 -0.758856 0.354214 0.421987 -0.752867 0.502437 0.497135 -0.817784 0.450816 0.413682 -0.746880 0.312199 0.511573 -0.896025 0.514791 0.401305 -0.688793 0.301964 0.393720 -0.753198 0.386072 0.400048 -0.658015 0.307986 0.360204 -0.760027 0.408332 0.353767 -0.755925 0.378262 0.347304 0.416305 0.415783 0.418385 1.00000 -19.16620 -19.14064 -19.13544 -19.13439 -19.13383 -19.13372 -19.13339 -19.13101 -19.12615 -19.12604 -19.12394 -19.12337 -19.12335 -19.12158 -19.11856 -1.07161 -1.03562 -1.03112 -1.03052 -1.02712 -1.02250 -1.01916 -1.01846 -1.01576 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1.40129 1.40838 1.41695 1.42829 1.43959 1.44184 1.45888 1.46001 1.47758 1.49612 1.51100 1.51387 1.52707 1.53088 1.53755 1.56252 1.56603 1.57302 1.57539 1.57916 1.58687 1.59174 1.59795 1.60838 1.62376 1.63053 1.63646 1.64404 1.64848 1.65956 1.66675 1.67759 1.68631 1.69751 1.70060 1.71756 1.72529 1.73137 1.74902 1.75118 1.76566 1.78676 1.79365 1.81292 1.82043 1.83273 1.84539 1.85169 1.88136 1.89183 1.90521 1.96955 2.02517 2.02619 2.02972 2.03300 2.04225 2.04871 2.05437 2.08602 2.20624 2.21135 2.21532 2.23435 2.24613 2.26010 2.27634 2.28295 2.29527 2.31305 2.31883 2.33232 2.34632 2.35953 2.36891 2.37176 2.40238 2.41432 2.42431 2.43262 2.45547 2.49211 2.50850 2.54382 2.54774 2.56354 2.58228 2.59057 2.59349 2.59821 2.60844 2.63011 2.67482 2.69495 2.70456 2.71185 2.71943 2.72751 2.73831 2.75126 2.76077 2.76611 2.78042 2.79312 2.80065 2.82152 2.82418 2.84709 2.85324 2.86631 2.87245 2.88839 2.92016 2.94946 3.07126 3.07622 3.07824 3.08500 3.08958 3.09574 3.10209 3.10898 3.11174 3.11735 3.11855 3.12092 3.13233 3.13471 3.13754 3.14117 3.14260 3.14385 3.15827 3.15966 3.16047 3.16489 3.17034 3.18010 3.18257 3.19257 3.19782 3.21332 3.28546 3.29155 3.29286 3.29873 3.30630 3.30977 3.31433 3.31458 3.32492 3.32633 3.33379 3.33531 3.34177 3.34993 3.38163 3.40275 3.52339 3.66736 3.67694 3.69403 3.69920 3.70965 3.71709 3.72316 3.73061 3.73359 3.73653 3.74335 3.75981 3.77076 3.78533 3.86815 3.89280 3.89641 3.90477 3.91203 3.92233 3.92474 3.92965 3.93563 3.93812 3.94998 3.95392 3.96150 3.96954 3.97382 4.02041 4.96618 4.97716 5.00365 5.00986 5.01467 5.02788 5.03529 5.03810 5.05256 5.06114 5.07037 5.07889 5.08433 5.11096 5.19410 5.37357 5.38318 5.38433 5.39420 5.42168 5.43852 5.45082 5.45989 5.47386 5.47873 5.49052 5.52452 5.53352 5.54558 5.59042 5.65100 5.65727 5.66240 5.66452 5.67041 5.67388 5.67546 5.71609 5.72015 5.72965 5.74092 5.75385 5.76097 5.76558 5.78539 49.85893 49.86635 49.87596 49.89406 49.90159 49.91480 49.91859 49.92710 49.93259 49.93778 49.94290 49.95668 49.96445 49.97520 49.98404 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 -0.732405 0.428441 0.324801 -0.730114 0.411920 -0.721442 0.400305 0.342531 0.349161 -0.843093 0.426458 -0.645442 0.322530 -0.762187 0.352223 0.411525 -0.716859 0.502830 0.501588 -0.802862 0.430838 0.406737 -0.742721 0.314327 0.501836 -0.883637 0.506571 0.397164 -0.710707 0.309350 0.402036 -0.760635 0.394805 0.400514 -0.678322 0.327035 0.347349 -0.748816 0.399689 0.357520 -0.760646 0.381371 0.346332 0.413598 0.408293 0.420211 1.00000 2.54180099e+00 -3.73192469e+00 1.16165711e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4606 -9.4856 2.9526 11.8505 -46.7559 -79.3804 -84.4846 -0.5194 16.7309 15.8067 23.4510 -9.1734 -14.2776 -0.5194 16.7309 15.8067 245.0627 -164.6315 69.4697 47.9068 -101.1633 -13.7495 -33.8706 8.4765 -41.6464 -11.0266 -1413.5208 -3101.1910 -1192.7413 12.6435 4.6039 -39.7124 262.3851 77.9105 146.9375 -884.5149 -693.8943 -528.3676 -100.3664 266.0296 -42.1774 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.6715012 8.268E-9 1.261E-5 -0.926335,5.7320426,-4.8057077,5.2765451,3.2146604,-21.4008489 C01 [X(H31O15)] -4.0050778 -0.5705173 2.3176115 0.000000292 0.000007374 0.000006800 0.000001796 0.000020252 0.000001715 -0.000003188 -0.000000298 0.000003737 -0.000024190 0.000025591 0.000004586 0.000004028 -0.000014228 0.000000082 -0.000005273 -0.000020767 -0.000014811 0.000011424 0.000007764 0.000023511 -0.000005442 -0.000010518 0.000001486 0.000000121 0.000009404 0.000000177 0.000004829 -0.000035231 -0.000020760 -0.000005545 0.000014147 -0.000003126 -0.000006374 0.000008672 -0.000004932 0.000000068 0.000001451 0.000003199 -0.000019437 0.000013515 -0.000019629 -0.000002160 0.000004830 0.000002061 -0.000012615 0.000000665 -0.000001336 -0.000003168 0.000001287 -0.000013740 -0.000009818 -0.000005595 -0.000002728 -0.000007995 0.000017343 0.000011109 -0.000022658 -0.000006149 0.000007800 -0.000009188 0.000009726 -0.000002864 0.000007960 -0.000002754 -0.000010715 0.000016241 0.000004343 0.000007251 -0.000002969 -0.000011486 -0.000003768 0.000029036 -0.000024124 0.000008252 -0.000035378 -0.000017637 0.000019815 0.000004814 -0.000011333 -0.000006830 0.000025213 0.000017136 0.000003191 0.000020534 0.000001516 -0.000017687 -0.000008926 0.000003505 0.000004432 -0.000000821 -0.000006388 0.000008834 0.000010056 0.000011700 -0.000004514 -0.000004376 -0.000002273 0.000032477 0.000002439 -0.000010670 -0.000023704 -0.000036289 0.000013318 0.000016822 0.000028531 -0.000014118 -0.000004621 0.000006725 -0.000001602 -0.000012692 0.000007272 -0.000013875 -0.000002380 -0.000001368 0.000016061 0.000003673 0.000000878 0.000005324 0.000000747 0.000012809 0.000005718 0.000004138 0.000012473 0.000000385 -0.000008596 -0.000005146 -0.000003887 0.000002556 -0.000006596 -0.000002395 0.000012859 0.000010304 0.000007910 -0.000004090 0.000021080 -0.000013609 -0.000007787 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:2.2922,.7405,1.8585;-.9705,1.0585,1.6974;-1.6727,-5.4957,1.5449;1.7536,-1.8714,1.2315;1.9804,-.9589,1.5294;-3.3158,.5754,-.6695;-3.0649,.3892,.2648;2.2487,-2.4688,1.8061;-4.2799,.528,-.6971;-.2248,1.6791,1.543;-.625,2.5742,1.4732;-1.5829,-4.8038,2.2134;-2.4485,-4.7618,2.6406;-2.2854,-.1219,1.7693;-2.7801,-.2115,2.593;3.9401,.6261,-1.428;.3015,-.592,-2.3129;-.5657,-1.0505,-1.9968;.327,.323,-1.8569;2.2881,-1.9141,-1.4656;3.0721,-1.3333,-1.615;2.1689,-1.9528,-.4896;4.3587,-.1614,-1.8518;4.4358,.0639,-2.787;1.1124,-1.1409,-1.9665;-.9709,-2.3726,1.0429;-1.1778,-3.239,1.4557;-.0056,-2.2292,1.15;-1.4599,4.0948,.9933;-.8144,4.7977,.8484;-1.7209,3.7976,.0955;.3489,1.7,-1.1571;.1856,1.5874,-.1905;-.4285,2.2177,-1.4576;3.1229,1.9093,-.5583;2.2262,1.9834,-.9334;2.961,1.5366,.3325;-2.1071,2.9247,-1.4424;-2.6281,2.1201,-1.2165;-2.5611,3.3458,-2.1824;-1.8442,-1.68,-1.4635;-2.4443,-.9263,-1.2797;2.6822,.9291,2.7211;-1.5683,-2.003,-.5742;1.394,1.1458,1.8682;-1.8531,-.9948,1.601; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2OH3O CONF332 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:2.2922,.7405,1.8585;-.9705,1.0585,1.6974;-1.6727,-5.4957,1.5449;1.7536,-1.8714,1.2315;1.9804,-.9589,1.5294;-3.3158,.5754,-.6695;-3.0649,.3892,.2648;2.2487,-2.4688,1.8061;-4.2799,.528,-.6971;-.2248,1.6791,1.543;-.625,2.5742,1.4732;-1.5829,-4.8038,2.2134;-2.4485,-4.7618,2.6406;-2.2854,-.1219,1.7693;-2.7801,-.2115,2.593;3.9401,.6261,-1.428;.3015,-.592,-2.3129;-.5657,-1.0505,-1.9968;.327,.323,-1.8569;2.2881,-1.9141,-1.4656;3.0721,-1.3333,-1.615;2.1689,-1.9528,-.4896;4.3587,-.1614,-1.8518;4.4358,.0639,-2.787;1.1124,-1.1409,-1.9665;-.9709,-2.3726,1.0429;-1.1778,-3.239,1.4557;-.0056,-2.2292,1.15;-1.4599,4.0948,.9933;-.8144,4.7977,.8484;-1.7209,3.7976,.0955;.3489,1.7,-1.1571;.1856,1.5874,-.1905;-.4285,2.2177,-1.4576;3.1229,1.9093,-.5583;2.2262,1.9834,-.9334;2.961,1.5366,.3325;-2.1071,2.9247,-1.4424;-2.6281,2.1201,-1.2165;-2.5611,3.3458,-2.1824;-1.8442,-1.68,-1.4635;-2.4443,-.9263,-1.2797;2.6822,.9291,2.7211;-1.5683,-2.003,-.5742;1.394,1.1458,1.8682;-1.8531,-.9948,1.601; Optimization 14H2OH3O CONF332 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/CONF332/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 1 2 2 3 4 4 4 4 6 6 6 6 7 10 10 10 11 12 12 14 14 16 16 17 17 17 18 19 20 20 20 21 23 26 26 26 26 29 29 31 32 32 34 35 35 38 38 41 41 5 37 43 45 10 14 12 5 8 22 28 7 9 39 42 14 11 33 45 29 13 27 15 46 23 35 18 19 25 41 32 21 22 25 23 24 27 28 44 46 30 31 38 33 34 38 36 37 39 40 42 44 1.7588 1.8465 0.9653 0.9854 0.9823 1.7685 0.9663 0.9863 0.9655 1.7724 1.7971 0.9852 0.9657 1.7771 1.8404 1.7698 0.983 1.7838 1.7352 1.7999 0.9662 1.7852 0.965 0.9885 0.9874 1.7524 1.0306 1.0227 1.0386 1.5217 1.5447 0.987 0.984 1.4936 1.7564 0.9651 0.9817 0.9817 1.7631 1.7286 0.9652 0.9811 1.81 0.9867 0.9811 1.8215 0.9748 0.9791 0.9848 0.9649 0.9807 0.9855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 5 5 37 37 43 5 5 5 8 8 22 7 7 7 9 9 39 2 2 2 11 11 33 3 3 13 2 2 2 7 7 15 18 18 19 21 21 22 16 16 21 27 27 27 28 28 44 11 11 30 19 19 33 32 16 16 36 31 31 31 34 34 39 18 18 42 1 1 1 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 34 35 35 35 38 38 38 38 38 38 41 41 41 37 43 45 43 45 45 8 22 28 22 28 28 9 39 42 39 42 42 11 33 45 33 45 45 13 27 27 7 15 46 15 46 46 19 25 25 22 25 25 21 24 24 28 44 46 44 46 46 30 31 31 33 34 34 38 36 37 37 34 39 40 39 40 40 42 44 44 109.0359 115.3147 103.7539 120.5257 99.2643 106.1998 105.9493 106.3776 115.0248 115.4254 113.9373 100.1472 105.7889 110.9541 92.266 114.8501 115.0425 115.0839 106.1138 107.1511 118.9801 94.0986 132.2953 87.2288 104.6962 110.7961 110.6632 95.7486 118.5462 104.9069 121.7816 107.6295 106.7085 106.3933 108.6387 107.7344 105.6308 105.6512 104.9312 99.4207 105.275 110.1792 106.8718 119.9489 117.3945 113.7396 110.5005 87.4825 110.1815 96.4019 105.1347 109.8637 108.6888 103.245 158.8177 107.0749 104.4749 103.1181 89.8654 108.1767 122.7874 99.9199 126.6291 106.4756 105.18 102.5083 104.7165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 10 1 6 10 23 17 17 20 4 17 12 4 29 10 1 6 6 26 1 14 10 1 6 10 23 17 17 20 4 17 12 4 29 10 1 6 6 26 1 14 2 5 7 11 16 18 19 21 22 25 27 28 31 33 37 39 42 44 45 46 2 5 7 11 16 18 19 21 22 25 27 28 31 33 37 39 42 44 45 46 14 4 14 29 35 41 32 23 20 20 26 26 38 32 35 38 41 41 10 26 14 4 14 29 35 41 32 23 20 20 26 26 38 32 35 38 41 41 10 26 4 6 16 6 3 1 4 1 6 1 8 2 1 3 6 1 1 7 3 1 4 6 16 6 3 1 4 1 6 1 8 2 1 3 6 1 1 7 3 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 -2 177.1406 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.2514 168.428 169.8383 174.5386 177.251 179.8017 176.2535 171.9538 179.5329 180.8628 177.6145 170.3039 188.5202 167.5758 170.2605 168.4707 175.9457 173.5638 174.7201 186.4401 174.985 186.725 186.9302 177.7757 178.5008 180.7449 184.4527 178.3324 180.5722 180.5736 175.8629 173.8689 174.1042 182.2007 179.19 177.5606 173.5101 191.1709 189.5727 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 37 37 37 43 43 43 45 45 45 5 5 5 37 37 37 43 43 43 5 5 43 43 45 45 5 5 8 8 28 28 5 5 5 8 8 8 22 22 22 9 9 9 39 39 39 42 42 42 7 7 7 9 9 9 42 42 42 7 7 9 9 39 39 11 11 11 33 33 33 45 45 45 2 2 33 33 45 45 2 2 11 11 45 45 3 3 3 13 13 13 2 2 2 7 7 7 15 15 15 18 18 19 19 18 18 25 25 19 19 25 25 22 22 25 25 21 21 24 24 27 27 28 28 46 46 11 11 11 30 30 30 19 33 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 34 34 34 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 35 35 35 35 35 35 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 32 32 32 32 32 32 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 20 20 20 20 32 32 32 32 41 41 41 41 23 23 23 23 35 35 35 35 41 41 41 41 41 41 38 38 38 38 38 38 34 34 38 38 38 8 22 28 8 22 28 8 22 28 2 11 33 2 11 33 2 11 33 16 36 16 36 16 36 21 25 21 25 21 25 27 44 46 27 44 46 27 44 46 2 15 46 2 15 46 2 15 46 31 34 40 31 34 40 31 34 40 18 44 18 44 18 44 7 15 46 7 15 46 7 15 46 30 31 30 31 30 31 19 34 19 34 19 34 28 44 46 28 44 46 27 28 44 27 28 44 27 28 44 21 22 21 22 33 34 33 34 42 44 42 44 16 24 16 24 36 37 36 37 18 42 18 42 18 42 34 39 40 34 39 40 38 38 31 39 40 121.6515 -2.0916 -109.1086 -18.2836 -142.0268 110.9563 -134.4615 101.7954 -5.2216 25.9827 -168.8793 -79.8486 136.1605 -58.7015 30.3291 -96.8795 68.2585 157.2891 -30.659 78.6025 108.3716 -142.3669 -137.1056 -27.8441 34.5021 -75.2901 -83.6954 166.5124 153.3916 43.5995 -134.2766 90.9139 -4.0167 -10.7884 -145.598 119.4715 113.0835 -21.726 -116.6565 -144.2074 -13.8054 109.3147 -14.0843 116.3177 -120.5622 100.7757 -128.8223 -5.7022 -21.0978 69.966 -157.3061 99.1427 -169.7935 -37.0655 -121.9698 -30.906 101.822 -101.8066 3.1024 150.7297 -104.3613 10.7842 115.6933 56.6338 -74.6103 165.8961 -41.8031 -173.0472 67.4592 -135.6595 93.0963 -26.3972 178.2974 -74.5402 -74.6681 32.4943 8.593 115.7555 -41.5512 73.6938 -148.7283 -33.4833 78.9781 -165.7769 -100.6328 31.1573 134.6204 143.8359 -84.3741 19.089 142.621 17.9265 -95.3769 -118.8814 116.4242 3.1208 14.8824 -109.812 136.8846 -167.5281 -56.2759 -52.6792 58.5729 49.9543 -62.1699 -66.2411 -178.3652 29.0006 -79.7718 143.9133 35.1409 -60.0321 -169.381 49.3486 -60.0004 -50.6157 57.4758 63.1601 171.2517 -136.6666 115.4467 -7.4533 -115.3399 103.0871 -4.7996 -41.0092 58.5901 -176.4383 70.1343 169.7336 -65.2948 96.3696 -20.2534 61.4679 -46.9697 -166.2302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00053 0.00059 0.00072 0.00084 0.00104 0.00112 0.00116 0.00122 0.00133 0.00145 0.00162 0.00193 0.00203 0.00214 0.00234 0.00259 0.00293 0.00348 0.00369 0.00379 0.00438 0.00446 0.00459 0.00482 0.00506 0.00526 0.00544 0.00585 0.00610 0.00620 0.00655 0.00672 0.00683 0.00718 0.00750 0.00756 0.00790 0.00828 0.00864 0.00909 0.00953 0.00975 0.01003 0.01030 0.01047 0.01082 0.01087 0.01107 0.01133 0.01170 0.01219 0.01225 0.01237 0.01250 0.01303 0.01319 0.01336 0.01364 0.01396 0.01436 0.01457 0.01527 0.01553 0.01594 0.01606 0.01647 0.01692 0.01717 0.01752 0.01782 0.01814 0.01858 0.01960 0.02018 0.02100 0.02129 0.02317 0.02462 0.02582 0.02765 0.02783 0.03036 0.03363 0.03489 0.03787 0.03902 0.03955 0.04160 0.04417 0.04887 0.05075 0.05320 0.05360 0.05477 0.05767 0.05829 0.06226 0.07590 0.07914 0.10955 0.28156 0.29583 0.30667 0.34402 0.36145 0.37565 0.38975 0.40430 0.41442 0.42768 0.43496 0.43563 0.44269 0.44316 0.44589 0.45220 0.45591 0.45821 0.46013 0.46883 0.46992 0.47504 0.52259 0.52458 0.52504 0.52570 0.52636 0.52676 0.52687 0.52775 0.52789 Angle between quadratic step and forces= 68.96 degrees. 1 2 3 0.00202334 0.00000461 0.00000000 0.00000324 0.00000146 0.00000146 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 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 3.32373 3.48939 1.82420 1.86220 1.85632 3.34203 1.82595 1.86380 1.82449 3.34926 3.39604 1.86170 1.82488 3.35832 3.47783 3.34449 1.85752 3.37096 3.27898 3.40125 1.82586 3.37360 1.82351 1.86804 1.86597 3.31153 1.94754 1.93271 1.96273 2.87554 2.91905 1.86525 1.85951 2.82259 3.31911 1.82377 1.85520 1.85521 3.33184 3.26657 1.82399 1.85407 3.42048 1.86463 1.85410 3.44211 1.84213 1.85024 1.86101 1.82346 1.85331 1.86241 1.90304 2.01262 1.81085 2.10357 1.73249 1.85354 1.84916 1.85664 2.00756 2.01455 1.98858 1.74790 1.84636 1.93651 1.61035 2.00451 2.00787 2.00859 1.85204 1.87014 2.07660 1.64233 2.30899 1.52243 1.82729 1.93376 1.93144 1.67113 2.06902 1.83097 2.12549 1.87849 1.86241 1.85691 1.89610 1.88032 1.84361 1.84396 1.83139 1.73522 1.83739 1.92299 1.86526 2.09350 2.04892 1.98513 1.92860 1.52686 1.92303 1.68253 1.83495 1.91748 1.89698 1.80197 2.77189 1.86881 1.82343 1.79975 1.56845 1.88804 2.14304 1.74393 2.21010 1.85835 1.83574 1.78911 1.82765 3.09169 3.04126 2.93962 2.96424 3.04627 3.09361 3.13813 3.07620 3.00116 3.13344 3.15665 3.09996 2.97236 3.29030 2.92475 2.97161 2.94037 3.07083 3.02926 3.04944 3.25399 3.05406 3.25897 3.26255 3.10277 3.11543 3.15459 3.21931 3.11249 3.15158 3.15160 3.06939 3.03459 3.03869 3.18000 3.12746 3.09902 3.02832 3.33656 3.30867 2.12322 -0.03651 -1.90430 -0.31911 -2.47884 1.93655 -2.34680 1.77666 -0.09113 0.45348 -2.94750 -1.39362 2.37645 -1.02453 0.52934 -1.69087 1.19134 2.74521 -0.53510 1.37187 1.89144 -2.48477 -2.39294 -0.48597 0.60217 -1.31406 -1.46076 2.90619 2.67719 0.76095 -2.34357 1.58675 -0.07010 -0.18829 -2.54116 2.08517 1.97368 -0.37919 -2.03604 -2.51689 -0.24095 1.90790 -0.24582 2.03013 -2.10421 1.75887 -2.24837 -0.09952 -0.36823 1.22114 -2.74551 1.73037 -2.96346 -0.64692 -2.12877 -0.53941 1.77713 -1.77686 0.05415 2.63073 -1.82145 0.18822 2.01923 0.98845 -1.30220 2.89543 -0.72960 -3.02024 1.17739 -2.36771 1.62484 -0.46072 3.11188 -1.30097 -1.30320 0.56713 0.14998 2.02031 -0.72520 1.28620 -2.59580 -0.58439 1.37843 -2.89335 -1.75637 0.54380 2.34957 2.51041 -1.47261 0.33317 2.48921 0.31288 -1.66464 -2.07487 2.03199 0.05447 0.25975 -1.91658 2.38909 -2.92392 -0.98220 -0.91943 1.02229 0.87187 -1.08507 -1.15613 -3.11306 0.50616 -1.39228 2.51176 0.61333 -1.04776 -2.95626 0.86130 -1.04720 -0.88341 1.00314 1.10235 2.98891 -2.38528 2.01493 -0.13008 -2.01306 1.79921 -0.08377 -0.71574 1.02259 -3.07943 1.22408 2.96241 -1.13961 1.68197 -0.35349 1.07282 -0.81978 -2.90126 0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 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-2.95522 0.86232 -1.04625 -0.88295 1.00292 1.10180 2.98767 -2.38093 2.01900 -0.12865 -2.01190 1.79945 -0.08380 -0.71576 1.02276 -3.08169 1.22602 2.96454 -1.13991 1.68434 -0.35050 1.07002 -0.82204 -2.90443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.011349 0.002023 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.442934e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1451.0097414330 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) -0.0480142936 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.282019 0.000000 7.396499 6.593404 0.000000 2.739532 4.027624 4.997347 0.000000 1.758844 3.578530 5.824739 0.986283 0.000000 6.153638 3.366949 6.667925 5.941378 5.936311 0.000000 5.600099 2.624310 6.181255 5.409503 5.373258 0.985168 0.000000 3.210034 4.776654 4.960595 0.965478 1.558276 6.808790 6.227176 0.000000 7.054675 4.119179 6.936044 6.773523 6.808867 0.965687 1.555901 7.607227 0.000000 2.704769 0.982325 7.319406 4.076457 3.438425 3.958240 3.371015 4.836620 4.773573 0.000000 3.467069 1.570719 8.137941 5.047745 4.390283 3.978367 3.491150 5.813866 4.717648 0.982959 0.000000 6.773589 5.916740 0.966252 4.549267 5.286618 6.344330 5.741134 4.505475 6.646326 6.657493 7.476713 0.000000 7.304907 6.078684 1.529995 5.291364 5.942439 6.339971 5.705895 5.293240 6.517415 6.901842 7.648935 0.966203 0.000000 4.658988 1.768525 5.413222 4.434426 4.353843 2.737832 1.769830 5.105664 3.237814 2.746085 3.180261 4.755119 4.723851 0.000000 5.212848 2.385339 5.499696 5.016332 4.934832 3.398536 2.421240 5.568070 3.690642 3.347587 3.695808 4.760927 4.562622 0.964961 0.000000 3.678280 5.836812 8.821394 4.253324 3.885724 7.295586 7.210469 4.785228 8.253017 5.223273 5.749104 8.558440 9.295014 7.038419 7.875957 0.000000 4.810267 4.519371 6.544122 4.038326 4.209131 4.141121 4.352005 4.927442 4.985513 4.505956 5.021830 6.463568 7.034699 4.855710 5.805936 3.937731 0.000000 5.122318 4.273043 5.790392 4.058947 4.350334 3.459574 3.665179 4.939056 4.239917 4.483041 5.018334 5.731346 6.230946 4.243069 5.164667 4.841075 1.030592 0.000000 4.223704 3.854485 7.030498 4.048281 3.980460 3.839757 4.001338 4.990417 4.755126 3.701737 4.130839 6.819059 7.333932 4.491326 5.453530 3.650993 1.022744 1.644105 0.000000 4.254005 5.427606 6.130094 2.749861 3.158665 6.183456 6.078936 3.318588 7.049364 5.317721 6.104763 6.072049 6.885160 5.881644 6.712469 3.030374 2.532231 3.028513 3.000620 0.000000 4.119945 5.747558 7.058497 3.182785 3.349486 6.733645 6.645477 3.697408 7.639301 5.469692 6.202762 6.954809 7.767958 6.451644 7.294726 2.151210 2.951670 3.668617 3.215153 0.987047 0.000000 3.575280 4.868923 5.607922 1.772351 2.258265 6.042060 5.783294 2.354295 6.912688 4.801320 5.670343 5.432353 6.245739 5.319413 6.084984 3.266247 2.943341 3.250201 3.231323 0.984008 1.570326 0.000000 4.341653 6.518036 8.738944 4.383689 4.210051 7.799948 7.739042 4.812046 8.742723 5.993448 6.586105 8.566216 9.363939 7.566944 8.409579 0.987428 4.105962 5.006108 4.060711 2.740193 1.756399 3.140034 0.000000 5.160745 7.094118 9.326748 5.204583 5.070156 8.051891 8.104281 5.682821 8.974821 6.563513 7.075501 9.215417 10.007033 8.122170 9.004962 1.551950 4.212758 5.184699 4.220711 3.204940 2.277240 3.805810 0.965098 0.000000 4.422864 4.753906 6.249071 3.342445 3.606656 4.923116 4.976892 4.157742 5.785690 4.696544 5.352799 6.176861 6.856887 5.151700 6.066646 3.377512 1.038631 1.680795 1.664901 1.493649 2.000182 1.989134 3.392777 3.629005 0.000000 4.582995 3.492910 3.240079 2.776654 3.308381 4.137851 3.552120 3.310195 4.731908 4.150054 4.977534 2.766863 3.231792 2.705772 3.216516 6.262187 4.006370 3.339494 4.166495 4.138080 4.948724 3.518970 6.455470 7.059554 3.861859 0.000000 5.295163 4.309215 2.312051 3.242484 3.895925 4.861815 4.259437 3.529389 5.333677 5.010312 5.839454 1.785230 2.310397 3.322852 3.609178 7.031825 4.837031 4.133273 5.091683 4.722411 5.578658 4.079038 7.145844 7.773146 4.621512 0.981732 0.000000 3.821096 3.469783 3.688483 1.797108 2.387862 4.704681 4.122944 2.360022 5.411468 3.934151 4.853985 3.201153 3.821520 3.165748 3.721701 5.510629 3.842694 3.406683 3.957993 3.493065 4.233153 2.737355 5.686248 6.362739 3.485249 0.981736 1.577039 0.000000 5.106612 3.155096 9.608681 6.780772 6.137056 4.312304 4.103514 7.582557 4.851036 2.768220 1.799866 8.982737 9.062638 4.366291 4.779809 6.859627 6.000060 6.017905 5.054022 7.496740 7.537017 7.207022 7.750256 8.080722 6.541404 6.486050 7.353759 6.490974 0.000000 5.208754 3.837526 10.352487 7.156633 6.435290 5.136991 4.983996 7.943608 5.712142 3.248890 2.317293 9.728420 9.862371 5.216720 5.656819 6.722267 6.347296 6.508319 5.351969 7.747772 7.665616 7.500611 7.657971 7.949132 6.848535 7.174577 8.067716 7.079673 0.965214 0.000000 5.344034 3.260708 9.405747 6.745411 6.195233 3.675816 3.667766 7.612622 4.226957 2.970124 2.143815 8.859430 8.959430 4.299189 4.840726 6.665317 5.399999 5.405255 4.480911 7.150750 7.226687 6.967115 7.511860 7.755929 6.055446 6.287414 7.187400 6.354283 0.981131 1.545561 0.000000 3.713560 3.209397 7.947598 4.520307 4.116923 3.864222 3.923462 5.456034 4.796970 2.760491 2.937928 7.575698 8.000164 4.338501 5.244738 3.758095 2.567382 3.017706 1.544692 4.113074 4.101982 4.135324 4.475080 4.694276 3.050981 4.813255 5.792257 4.570187 3.692065 3.869230 3.202061 0.000000 3.058257 2.276072 7.525635 4.055127 3.558563 3.676117 3.494140 4.969465 4.617406 1.783833 2.097359 7.053700 7.434191 3.587331 4.447435 4.068333 3.044375 3.284205 2.096537 4.278680 4.346425 4.068934 4.820060 5.208335 3.384786 4.305882 5.278538 4.049718 3.224315 3.519216 2.932863 0.986719 0.000000 4.536542 3.404603 8.370091 5.358480 4.981571 3.413883 3.641484 6.307302 4.273972 3.055359 2.958958 8.006895 8.342012 4.397115 5.276175 4.649570 3.026415 3.315218 2.078457 4.944883 4.988834 5.007666 5.360345 5.483395 3.730070 5.255211 6.230856 5.172340 3.254905 3.481771 2.564869 0.981147 1.542688 0.000000 2.810135 4.750518 9.069411 4.401313 3.726977 6.576355 6.424690 5.051937 7.531868 3.959275 4.314591 8.654044 9.261607 6.228443 7.019522 1.752384 4.158778 4.943195 3.466893 4.017300 3.410837 3.978780 2.736472 3.177453 3.915164 6.136551 7.004015 5.461934 5.309028 5.081681 5.239814 2.845624 2.977627 3.676448 0.000000 3.056783 4.242108 8.790917 4.446315 3.844930 5.724173 5.654466 5.227594 6.671137 3.497602 3.777621 8.395153 8.951277 5.665004 6.505124 2.241490 3.498625 4.257940 2.686355 3.934206 3.490105 3.961602 3.160913 3.464449 3.474040 5.753451 6.675951 5.202677 4.664517 4.509996 4.464284 1.911750 2.207415 2.716091 0.974816 0.000000 1.846508 4.188974 8.508429 3.725601 2.936269 6.428516 6.134487 4.326889 7.382951 3.411015 3.903437 8.024046 8.617433 5.686809 6.412920 2.210706 4.313004 4.955406 3.633696 3.948874 3.470112 3.671420 3.099701 3.751702 3.983899 5.589795 6.418459 4.863129 5.150231 5.015348 5.204643 3.011421 2.824626 3.893176 0.979103 1.530408 0.000000 5.917769 3.825335 8.945130 6.712499 6.373575 2.752741 3.203253 7.656093 3.319776 3.742628 3.289460 8.565643 8.710373 4.430435 5.154923 6.469326 4.350522 4.299519 3.586862 6.537027 6.707049 6.556111 7.176281 7.266484 5.212404 5.960644 6.874131 6.140017 2.778662 3.229067 1.810038 2.759213 2.934670 1.821486 5.400518 4.463487 5.546394 0.000000 5.963810 3.516433 8.157064 6.412786 6.185357 1.777146 2.319707 7.346886 2.352280 3.685751 3.384246 7.797267 7.891155 3.749504 4.468938 6.739227 4.140122 3.862034 3.517413 6.364409 6.676561 6.334675 7.377289 7.522819 5.018755 5.294845 6.161454 5.603036 3.185505 3.836979 2.314778 3.007023 3.041922 2.214880 5.792331 4.864440 5.828979 0.984806 0.000000 6.831608 4.776527 9.636084 7.582309 7.275617 3.245560 3.870969 8.535376 3.619478 4.702677 4.208077 9.311140 9.434430 5.264719 5.958782 7.087437 4.870209 4.831586 4.193431 7.189998 7.345031 7.301698 7.764981 7.752014 5.802786 6.755151 7.649132 6.979744 3.443726 3.787459 2.469605 3.496903 3.821583 2.519168 6.083551 5.131745 6.331803 0.964934 1.562033 0.000000 5.831297 4.272449 4.862009 4.499379 4.909752 2.807606 2.959418 5.297600 3.375675 4.790119 5.311256 4.831809 5.167820 3.615680 4.414400 6.227153 2.551373 1.521670 2.980141 4.138957 4.930836 4.138644 6.397943 6.650724 3.047229 2.743103 3.375840 3.242315 6.287463 6.954517 5.696473 4.040746 4.051787 4.146825 6.194733 5.501829 6.054925 4.612247 3.887944 5.127344 0.000000 5.921146 3.869687 5.427021 4.982134 5.241199 1.840387 2.121546 5.824537 2.413327 4.436422 4.810641 5.289518 5.484515 3.157307 3.952353 6.572025 2.952742 2.014662 3.094190 4.837918 5.541466 4.791596 6.869717 7.112525 3.628749 3.107597 3.799316 3.680768 5.598880 6.320525 4.972911 3.835864 3.797581 3.738924 6.289211 5.513594 6.154801 3.869176 3.052608 4.368038 0.980731 0.000000 0.965325 3.795562 7.850241 3.305146 2.340375 6.899071 6.273246 3.545585 7.766326 3.225060 3.898798 7.163457 7.662746 5.166020 5.581573 4.346218 5.772593 6.060225 5.183812 5.076228 4.906384 4.344860 4.991132 5.844926 5.359363 5.202148 5.820079 4.434810 5.492092 5.540590 5.874445 4.591183 3.891460 5.366387 3.451007 3.830824 2.480358 6.652390 6.717246 7.574772 6.693789 6.762347 0.000000 5.324263 3.858752 4.086598 3.783288 4.255455 3.116221 2.943777 4.522429 3.711313 4.454814 5.102229 3.951685 4.326767 3.089435 3.835168 6.163049 2.917219 1.984032 3.263101 3.959075 4.802571 3.738524 6.336661 6.724446 3.141356 1.763135 2.408463 2.337976 6.296985 6.988612 5.841115 4.210348 4.014299 4.460205 6.108471 5.515325 5.819371 5.032513 4.305271 5.672900 0.985546 1.556990 6.125593 0.000000 0.985434 2.372220 7.322475 3.104575 2.211056 5.380326 4.798461 3.714838 6.257489 1.735163 2.504509 6.661786 7.089584 3.892977 4.448692 4.197385 4.657875 4.858289 3.961295 4.612737 4.592939 3.970091 4.933256 5.665193 4.473658 4.318918 5.100060 3.723659 4.196004 4.387787 4.458389 3.248390 2.427665 3.941000 3.075710 3.040326 2.228575 5.136390 5.161547 6.073786 5.438010 5.379173 1.560037 4.965461 0.000000 4.501210 2.237034 4.504817 3.730099 3.834394 3.124141 2.273587 4.363448 3.672818 3.131213 3.776603 3.867392 3.952959 0.988524 1.567424 6.735216 4.485906 3.821640 4.294932 5.234369 5.891892 4.633041 7.155624 7.741186 4.641419 1.728593 2.348079 2.267264 5.140832 5.932782 5.025070 4.440441 3.746189 4.658800 6.152792 5.651025 5.585015 4.968844 4.270979 5.801430 3.140156 2.941508 5.052222 2.414320 3.898398 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:-.9295,1.5292,2.4386;-.1298,-1.5407,1.5975;5.9437,.4196,-.0585;1.423,2.1521,1.1806;.6097,1.9589,1.704;.457,-3.1622,-1.2944;.7967,-2.9875,-.3863;1.9467,2.7593,1.7184;.8255,-4.0165,-1.553;-.9869,-1.0859,1.7506;-1.6699,-1.7924,1.776;5.4786,.1384,.7404;5.8593,-.7232,.9553;1.4031,-2.2819,1.1193;1.8836,-2.8082,1.7699;-2.3109,3.5186,-.3297;-.2059,.8093,-2.2621;.593,.1582,-2.2561;-.9079,.4107,-1.6342;.5267,3.0208,-1.2696;-.3067,3.5255,-1.1111;.8739,2.7952,-.377;-1.868,4.2666,-.798;-2.3565,4.375,-1.6232;.1015,1.7156,-1.8583;2.7628,-.1026,.2689;3.7255,-.006,.4354;2.33,.7042,.6232;-2.8768,-3.0846,1.4398;-3.7703,-2.7545,1.5956;-2.7697,-3.0833,.4645;-1.9547,-.2061,-.6804;-1.5287,-.4414,.178;-2.2331,-1.0758,-1.0391;-2.9361,2.1528,.5728;-2.7964,1.3592,.0242;-2.2985,2.0313,1.3058;-2.2814,-2.8824,-1.2668;-1.3172,-3.0702,-1.3378;-2.7072,-3.3605,-1.9887;1.7479,-.8291,-2.1737;1.3313,-1.6962,-1.9824;-.9937,1.6926,3.3879;2.189,-.5719,-1.3308;-.9791,.5517,2.3239;1.9888,-1.5226,.8794; 0.2644636 0.2579148 0.1833816 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= 1.34D-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= 516 515 515 515 516 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67150123481 -1147.67150123 1 1.143719244844e+03 -5.595509569466e+03 1.853140039560e+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. 14094 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287311. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 133386 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.32D+01 1.10D+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= 1.80D+00 1.38D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.80D-02 1.33D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 4.82D-05 5.48D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 7.67D-08 2.22D-05. 78 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 8.57D-11 5.70D-07. 5 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 6.31D-14 2.13D-08. 2 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 7.61D-17 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 775 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.383 1.004 168.024 -0.054 0.888 160.186 154.804 0.691 155.409 1.039 1.407 150.297 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19097.100S Tue Nov 5 15:48:08 2024 -19.16620 -19.14064 -19.13544 -19.13439 -19.13383 -19.13372 -19.13339 -19.13101 -19.12615 -19.12604 -19.12394 -19.12337 -19.12335 -19.12158 -19.11856 -1.07161 -1.03562 -1.03112 -1.03052 -1.02712 -1.02250 -1.01916 -1.01846 -1.01576 -1.01399 -1.00985 -1.00498 -1.00033 -0.99909 -0.99636 -0.56715 -0.56563 -0.55171 -0.55148 -0.54652 -0.54354 -0.54168 -0.54008 -0.53909 -0.53757 -0.53471 -0.53322 -0.53180 -0.53090 -0.52970 -0.52093 -0.44915 -0.44464 -0.43584 -0.43460 -0.42569 -0.41829 -0.41064 -0.40834 -0.40338 -0.40069 -0.39805 -0.39075 -0.38441 -0.38095 -0.36966 -0.34027 -0.33629 -0.33523 -0.33459 -0.33307 -0.33146 -0.33096 -0.32978 -0.32774 -0.32654 -0.32435 -0.32287 -0.32074 -0.31809 -0.00425 0.02163 0.02394 0.04107 0.04718 0.05563 0.06457 0.06863 0.07570 0.08850 0.09607 0.10113 0.10476 0.11097 0.11225 0.11272 0.11917 0.12416 0.13087 0.13382 0.13723 0.14098 0.14531 0.14726 0.15550 0.15896 0.16214 0.16499 0.16990 0.17314 0.17793 0.17848 0.18342 0.18766 0.19589 0.19756 0.20218 0.20345 0.20984 0.21195 0.21734 0.22101 0.22333 0.23512 0.23641 0.24263 0.24384 0.24707 0.24827 0.24977 0.25449 0.25780 0.26204 0.26664 0.26792 0.27157 0.27226 0.27466 0.27867 0.27947 0.28399 0.28672 0.28760 0.29288 0.29619 0.29784 0.30010 0.30852 0.31136 0.31785 0.32324 0.32481 0.33290 0.34856 0.35096 0.35564 0.37626 0.38771 0.39906 0.41969 0.42397 0.43109 0.43423 0.44593 0.46650 0.47163 0.48073 0.48689 0.48779 0.49559 0.50341 0.51976 0.52396 0.53168 0.53386 0.53800 0.54486 0.55766 0.56494 0.56920 0.57425 0.57486 0.58562 0.58635 0.59289 0.59591 0.59919 0.61423 0.61850 0.64027 0.64704 0.64990 0.66266 0.66498 0.66604 0.67093 0.68897 0.69447 0.70173 0.70916 0.71126 0.73153 0.92425 0.93381 0.94359 0.95667 0.95774 0.96089 0.97006 0.97867 0.98472 0.99977 1.00366 1.00582 1.01675 1.01922 1.02461 1.02699 1.03220 1.04157 1.04224 1.04769 1.05261 1.06236 1.06679 1.07348 1.07549 1.07848 1.09003 1.09501 1.09664 1.10510 1.11031 1.11313 1.12026 1.12460 1.12756 1.12845 1.14174 1.14775 1.15643 1.16011 1.16714 1.16837 1.18011 1.18562 1.20424 1.21252 1.23132 1.23789 1.26216 1.27833 1.28028 1.28433 1.28749 1.29047 1.30157 1.30612 1.30691 1.32003 1.32253 1.32979 1.33304 1.33898 1.34955 1.35298 1.35949 1.36629 1.37634 1.38828 1.39406 1.39541 1.40129 1.40838 1.41695 1.42829 1.43959 1.44184 1.45888 1.46001 1.47758 1.49612 1.51100 1.51387 1.52707 1.53088 1.53755 1.56252 1.56603 1.57302 1.57539 1.57916 1.58687 1.59174 1.59795 1.60838 1.62376 1.63053 1.63646 1.64404 1.64848 1.65956 1.66675 1.67759 1.68631 1.69751 1.70060 1.71756 1.72529 1.73137 1.74902 1.75118 1.76566 1.78676 1.79365 1.81292 1.82043 1.83273 1.84539 1.85169 1.88136 1.89183 1.90521 1.96955 2.02517 2.02619 2.02972 2.03300 2.04225 2.04871 2.05437 2.08602 2.20624 2.21135 2.21532 2.23435 2.24613 2.26010 2.27634 2.28295 2.29527 2.31305 2.31883 2.33232 2.34632 2.35953 2.36891 2.37176 2.40238 2.41432 2.42431 2.43262 2.45547 2.49211 2.50850 2.54382 2.54774 2.56354 2.58228 2.59057 2.59349 2.59821 2.60844 2.63011 2.67482 2.69495 2.70456 2.71185 2.71943 2.72751 2.73831 2.75126 2.76077 2.76611 2.78042 2.79312 2.80065 2.82152 2.82418 2.84709 2.85324 2.86631 2.87244 2.88839 2.92016 2.94946 3.07126 3.07622 3.07824 3.08500 3.08958 3.09574 3.10209 3.10898 3.11174 3.11735 3.11855 3.12092 3.13233 3.13471 3.13754 3.14117 3.14260 3.14385 3.15827 3.15966 3.16047 3.16489 3.17034 3.18010 3.18257 3.19257 3.19782 3.21332 3.28546 3.29155 3.29286 3.29873 3.30630 3.30977 3.31433 3.31458 3.32492 3.32633 3.33379 3.33531 3.34177 3.34993 3.38163 3.40275 3.52339 3.66736 3.67694 3.69403 3.69920 3.70965 3.71709 3.72316 3.73061 3.73359 3.73653 3.74335 3.75981 3.77076 3.78533 3.86815 3.89280 3.89641 3.90477 3.91203 3.92233 3.92474 3.92965 3.93563 3.93812 3.94998 3.95392 3.96150 3.96954 3.97382 4.02041 4.96618 4.97716 5.00365 5.00986 5.01467 5.02788 5.03529 5.03810 5.05256 5.06114 5.07037 5.07889 5.08433 5.11096 5.19410 5.37357 5.38318 5.38433 5.39419 5.42168 5.43852 5.45082 5.45989 5.47386 5.47873 5.49052 5.52452 5.53352 5.54558 5.59042 5.65100 5.65727 5.66240 5.66452 5.67041 5.67388 5.67546 5.71609 5.72015 5.72965 5.74092 5.75385 5.76097 5.76558 5.78539 49.85893 49.86635 49.87596 49.89406 49.90159 49.91480 49.91859 49.92710 49.93259 49.93778 49.94290 49.95668 49.96445 49.97520 49.98404 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 -0.732407 0.428440 0.324801 -0.730113 0.411920 -0.721441 0.400304 0.342530 0.349161 -0.843092 0.426458 -0.645442 0.322531 -0.762189 0.352223 0.411525 -0.716861 0.502830 0.501588 -0.802863 0.430839 0.406737 -0.742721 0.314327 0.501837 -0.883637 0.506571 0.397164 -0.710707 0.309350 0.402036 -0.760636 0.394806 0.400514 -0.678322 0.327036 0.347349 -0.748817 0.399689 0.357521 -0.760647 0.381371 0.346333 0.413599 0.408294 0.420211 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 0.022220 0.024338 0.028024 0.011806 0.001890 0.010246 0.789394 0.034713 -0.016868 0.020097 0.000679 0.034684 -0.003937 0.008393 0.034323 1.00000 2.54180295e+00 -3.73192584e+00 1.16165945e+00 1.67382889e+02 1.00434813e+00 1.68023608e+02 -5.44767013e-02 8.87777915e-01 1.60186255e+02 -4.8370 -0.0009 -0.0008 0.0005 7.6206 9.4754 22.0486 32.5502 34.7918 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 21.8448 32.5452 34.7325 40.4114 43.2044 46.4419 51.3349 56.7049 58.4503 63.7614 67.4897 71.7998 76.7507 89.2240 93.3016 103.1634 119.1217 136.1045 141.2447 149.0208 161.6207 176.1383 183.0070 186.7030 190.4284 195.2614 198.6739 209.0147 214.4001 223.3884 228.5864 235.4057 250.1870 251.7082 258.6120 262.1058 270.9440 275.0349 279.7008 282.1920 290.8065 295.3620 299.1561 303.5634 309.7338 310.8204 321.4926 330.0347 338.4603 403.5662 409.4986 417.7529 419.2756 457.5098 487.1061 513.2151 524.8286 556.5331 574.8054 586.4489 622.0579 632.7752 640.8898 645.1873 665.5376 673.0862 678.7252 690.1161 705.0496 716.9528 728.6982 743.3594 749.7384 774.1577 780.1574 789.2640 809.3333 827.9164 849.2757 856.5639 860.3906 937.2507 1002.7271 1080.8089 1350.5459 1592.4592 1596.6073 1599.4455 1608.5030 1612.6361 1615.3512 1621.3342 1622.4285 1636.2922 1642.8515 1648.5138 1653.9808 1663.3309 1673.5324 1726.2833 1754.5451 2336.7168 2516.8976 2751.0234 3293.0808 3312.4301 3335.3931 3355.0621 3372.7031 3373.5406 3374.4436 3385.0416 3414.1088 3424.1478 3444.9900 3465.4206 3475.4864 3482.0442 3487.2536 3502.0940 3511.9208 3534.7540 3625.4571 3776.0103 3823.4882 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF332/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 CONF332 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 1451.0097414330 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) -0.0480142936 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.282019 0.000000 7.396499 6.593404 0.000000 2.739532 4.027624 4.997347 0.000000 1.758844 3.578530 5.824739 0.986283 0.000000 6.153638 3.366949 6.667925 5.941378 5.936311 0.000000 5.600099 2.624310 6.181255 5.409503 5.373258 0.985168 0.000000 3.210034 4.776654 4.960595 0.965478 1.558276 6.808790 6.227176 0.000000 7.054675 4.119179 6.936044 6.773523 6.808867 0.965687 1.555901 7.607227 0.000000 2.704769 0.982325 7.319406 4.076457 3.438425 3.958240 3.371015 4.836620 4.773573 0.000000 3.467069 1.570719 8.137941 5.047745 4.390283 3.978367 3.491150 5.813866 4.717648 0.982959 0.000000 6.773589 5.916740 0.966252 4.549267 5.286618 6.344330 5.741134 4.505475 6.646326 6.657493 7.476713 0.000000 7.304907 6.078684 1.529995 5.291364 5.942439 6.339971 5.705895 5.293240 6.517415 6.901842 7.648935 0.966203 0.000000 4.658988 1.768525 5.413222 4.434426 4.353843 2.737832 1.769830 5.105664 3.237814 2.746085 3.180261 4.755119 4.723851 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0.2644636 0.2579148 0.1833816 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= 1.34D-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= 516 515 515 515 516 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67150123485 -1147.67150123480 0.000000000048 -1147.67150123 2 1.143719208372e+03 -5.595509509377e+03 1.853140015944e+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. PT325.300S Tue Nov 5 15:48:50 2024 -19.16620 -19.14064 -19.13544 -19.13439 -19.13383 -19.13372 -19.13339 -19.13101 -19.12615 -19.12604 -19.12394 -19.12337 -19.12335 -19.12158 -19.11856 -1.07161 -1.03562 -1.03112 -1.03052 -1.02712 -1.02250 -1.01916 -1.01846 -1.01576 -1.01399 -1.00985 -1.00498 -1.00033 -0.99909 -0.99636 -0.56715 -0.56562 -0.55171 -0.55148 -0.54652 -0.54354 -0.54168 -0.54008 -0.53909 -0.53757 -0.53471 -0.53322 -0.53180 -0.53090 -0.52970 -0.52093 -0.44915 -0.44464 -0.43584 -0.43460 -0.42569 -0.41829 -0.41064 -0.40834 -0.40338 -0.40069 -0.39805 -0.39075 -0.38441 -0.38095 -0.36966 -0.34027 -0.33629 -0.33523 -0.33459 -0.33307 -0.33146 -0.33096 -0.32978 -0.32774 -0.32654 -0.32435 -0.32287 -0.32074 -0.31809 -0.00425 0.02163 0.02394 0.04107 0.04718 0.05563 0.06457 0.06863 0.07570 0.08850 0.09607 0.10113 0.10476 0.11097 0.11225 0.11272 0.11917 0.12416 0.13087 0.13382 0.13723 0.14098 0.14531 0.14726 0.15550 0.15896 0.16214 0.16499 0.16990 0.17314 0.17793 0.17848 0.18342 0.18766 0.19589 0.19756 0.20218 0.20345 0.20984 0.21195 0.21734 0.22101 0.22333 0.23512 0.23641 0.24263 0.24384 0.24707 0.24827 0.24977 0.25449 0.25780 0.26204 0.26664 0.26792 0.27157 0.27226 0.27466 0.27867 0.27947 0.28399 0.28672 0.28760 0.29288 0.29619 0.29784 0.30010 0.30852 0.31136 0.31785 0.32324 0.32481 0.33290 0.34856 0.35096 0.35564 0.37626 0.38771 0.39906 0.41969 0.42397 0.43109 0.43423 0.44593 0.46650 0.47163 0.48073 0.48689 0.48779 0.49559 0.50341 0.51976 0.52396 0.53168 0.53386 0.53800 0.54486 0.55766 0.56494 0.56920 0.57425 0.57486 0.58562 0.58635 0.59289 0.59591 0.59919 0.61423 0.61850 0.64027 0.64704 0.64990 0.66266 0.66498 0.66604 0.67093 0.68897 0.69447 0.70173 0.70916 0.71126 0.73153 0.92425 0.93381 0.94359 0.95667 0.95774 0.96089 0.97006 0.97867 0.98472 0.99977 1.00366 1.00582 1.01675 1.01922 1.02461 1.02699 1.03220 1.04157 1.04224 1.04769 1.05261 1.06236 1.06679 1.07348 1.07549 1.07848 1.09003 1.09501 1.09664 1.10510 1.11031 1.11313 1.12026 1.12460 1.12756 1.12845 1.14174 1.14775 1.15643 1.16011 1.16714 1.16837 1.18011 1.18562 1.20424 1.21252 1.23132 1.23789 1.26216 1.27833 1.28028 1.28433 1.28749 1.29047 1.30157 1.30612 1.30691 1.32003 1.32253 1.32979 1.33304 1.33898 1.34955 1.35298 1.35949 1.36629 1.37634 1.38828 1.39406 1.39541 1.40129 1.40838 1.41695 1.42829 1.43959 1.44184 1.45888 1.46001 1.47758 1.49612 1.51100 1.51387 1.52707 1.53088 1.53755 1.56252 1.56603 1.57302 1.57539 1.57916 1.58687 1.59174 1.59795 1.60838 1.62376 1.63053 1.63646 1.64404 1.64848 1.65956 1.66675 1.67759 1.68631 1.69751 1.70060 1.71756 1.72529 1.73137 1.74902 1.75118 1.76566 1.78676 1.79365 1.81292 1.82043 1.83273 1.84539 1.85169 1.88136 1.89183 1.90521 1.96955 2.02517 2.02619 2.02972 2.03300 2.04225 2.04871 2.05437 2.08602 2.20624 2.21135 2.21532 2.23435 2.24613 2.26010 2.27634 2.28295 2.29527 2.31305 2.31883 2.33232 2.34632 2.35953 2.36891 2.37176 2.40238 2.41432 2.42431 2.43262 2.45547 2.49211 2.50850 2.54382 2.54774 2.56354 2.58228 2.59057 2.59349 2.59821 2.60844 2.63011 2.67482 2.69495 2.70456 2.71185 2.71943 2.72751 2.73831 2.75126 2.76077 2.76611 2.78042 2.79312 2.80065 2.82152 2.82418 2.84709 2.85324 2.86631 2.87244 2.88839 2.92016 2.94946 3.07126 3.07622 3.07824 3.08500 3.08958 3.09574 3.10209 3.10898 3.11174 3.11735 3.11855 3.12092 3.13233 3.13471 3.13754 3.14117 3.14260 3.14385 3.15827 3.15966 3.16047 3.16489 3.17034 3.18010 3.18257 3.19257 3.19782 3.21332 3.28546 3.29155 3.29286 3.29873 3.30630 3.30977 3.31433 3.31458 3.32492 3.32633 3.33379 3.33531 3.34177 3.34993 3.38163 3.40275 3.52339 3.66736 3.67694 3.69403 3.69920 3.70965 3.71709 3.72316 3.73061 3.73359 3.73653 3.74335 3.75981 3.77076 3.78533 3.86815 3.89280 3.89641 3.90477 3.91203 3.92233 3.92474 3.92965 3.93563 3.93812 3.94998 3.95392 3.96150 3.96954 3.97382 4.02041 4.96618 4.97716 5.00365 5.00986 5.01467 5.02788 5.03529 5.03810 5.05256 5.06114 5.07037 5.07889 5.08433 5.11096 5.19410 5.37357 5.38318 5.38433 5.39419 5.42168 5.43852 5.45082 5.45989 5.47386 5.47873 5.49052 5.52452 5.53352 5.54558 5.59042 5.65100 5.65727 5.66240 5.66452 5.67041 5.67388 5.67546 5.71609 5.72015 5.72965 5.74092 5.75385 5.76097 5.76558 5.78539 49.85893 49.86635 49.87596 49.89406 49.90159 49.91480 49.91859 49.92710 49.93259 49.93778 49.94290 49.95668 49.96445 49.97520 49.98404 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 -0.732406 0.428440 0.324801 -0.730113 0.411920 -0.721441 0.400305 0.342531 0.349161 -0.843093 0.426458 -0.645442 0.322530 -0.762188 0.352223 0.411525 -0.716860 0.502830 0.501588 -0.802863 0.430839 0.406737 -0.742721 0.314327 0.501836 -0.883637 0.506571 0.397164 -0.710707 0.309350 0.402036 -0.760636 0.394806 0.400514 -0.678322 0.327036 0.347349 -0.748816 0.399689 0.357520 -0.760646 0.381371 0.346332 0.413598 0.408293 0.420211 1.00000 6.4606 -9.4856 2.9526 11.8505 -46.7559 -79.3804 -84.4846 -0.5194 16.7309 15.8067 23.4510 -9.1734 -14.2776 -0.5194 16.7309 15.8067 245.0628 -164.6314 69.4697 47.9068 -101.1633 -13.7495 -33.8707 8.4765 -41.6464 -11.0267 -1413.5204 -3101.1910 -1192.7410 12.6434 4.6040 -39.7125 262.3851 77.9105 146.9375 -884.5149 -693.8942 -528.3675 -100.3664 266.0297 -42.1774 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF332 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6715012 RMSD=6.406e-09 Dipole=-4.0050784,-0.5705177,2.3176125 Quadrupole=-0.9263353,5.7320423,-4.8057071,5.2765494,3.2146624,-21.4008525 PG=C01 [X(H31O15)] 0 2.2921557491 0.74051865 1.8584596299 0 -0.9704513664 1.0584753866 1.6973875913 0 -1.6726956093 -5.4956511902 1.5448829256 0 1.7536473704 -1.871367548 1.2314867658 0 1.9804425666 -0.9589202366 1.5294097139 0 -3.315809763 0.5754103003 -0.6695273561 0 -3.064876192 0.3891635053 0.2647645813 0 2.2487088347 -2.4687932026 1.8060679857 0 -4.2799386346 0.5280134065 -0.6970940109 0 -0.2248452159 1.6791263121 1.5430310377 0 -0.624969039 2.574244846 1.473236492 0 -1.5828749717 -4.8038165349 2.213419155 0 -2.4485146703 -4.761846588 2.6405655581 0 -2.2854464806 -0.1219050382 1.7692897858 0 -2.7801104105 -0.2115394763 2.5929540457 0 3.9400612932 0.6260889041 -1.4280369491 0 0.3015371122 -0.5920475561 -2.3129159781 0 -0.5656599624 -1.0505008009 -1.9968324819 0 0.3270273487 0.3230348629 -1.8568672782 0 2.288079748 -1.9141296786 -1.4656022111 0 3.072053278 -1.3333285419 -1.61499131 0 2.1689137506 -1.9528147139 -0.4896027621 0 4.358731222 -0.1614331344 -1.8517564543 0 4.4358143269 0.0639477377 -2.7869976213 0 1.1124297882 -1.1408697428 -1.9665049087 0 -0.9708795234 -2.3725742836 1.0429268365 0 -1.1777567371 -3.2389588887 1.455693892 0 -0.005589334 -2.2291967048 1.1499891557 0 -1.4598681665 4.0948269548 0.9933480563 0 -0.8143757167 4.7976577563 0.8484098614 0 -1.7209150961 3.7976271344 0.0954923355 0 0.3488675786 1.6999624536 -1.1571042385 0 0.1856428453 1.5874403353 -0.1905068571 0 -0.4285125038 2.2176897319 -1.4575838036 0 3.1228870256 1.9092966527 -0.5582942981 0 2.2262099576 1.9834286966 -0.9334482784 0 2.9609594727 1.5366146016 0.3325092908 0 -2.1071075273 2.9247248813 -1.4424070999 0 -2.6280659129 2.1201161895 -1.2164649306 0 -2.5611391643 3.3458439111 -2.1824153689 0 -1.844248416 -1.6799776259 -1.4634946215 0 -2.4442636699 -0.9262973201 -1.279696303 0 2.6821571544 0.9291462052 2.7211125549 0 -1.5683163698 -2.0029633577 -0.5742012583 0 1.3939942986 1.1458462959 1.8682396411 0 -1.8531151517 -0.9947984655 1.6009844375 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:2.2922,.7405,1.8585;-.9705,1.0585,1.6974;-1.6727,-5.4957,1.5449;1.7536,-1.8714,1.2315;1.9804,-.9589,1.5294;-3.3158,.5754,-.6695;-3.0649,.3892,.2648;2.2487,-2.4688,1.8061;-4.2799,.528,-.6971;-.2248,1.6791,1.543;-.625,2.5742,1.4732;-1.5829,-4.8038,2.2134;-2.4485,-4.7618,2.6406;-2.2854,-.1219,1.7693;-2.7801,-.2115,2.593;3.9401,.6261,-1.428;.3015,-.592,-2.3129;-.5657,-1.0505,-1.9968;.327,.323,-1.8569;2.2881,-1.9141,-1.4656;3.0721,-1.3333,-1.615;2.1689,-1.9528,-.4896;4.3587,-.1614,-1.8518;4.4358,.0639,-2.787;1.1124,-1.1409,-1.9665;-.9709,-2.3726,1.0429;-1.1778,-3.239,1.4557;-.0056,-2.2292,1.15;-1.4599,4.0948,.9933;-.8144,4.7977,.8484;-1.7209,3.7976,.0955;.3489,1.7,-1.1571;.1856,1.5874,-.1905;-.4285,2.2177,-1.4576;3.1229,1.9093,-.5583;2.2262,1.9834,-.9334;2.961,1.5366,.3325;-2.1071,2.9247,-1.4424;-2.6281,2.1201,-1.2165;-2.5611,3.3458,-2.1824;-1.8442,-1.68,-1.4635;-2.4443,-.9263,-1.2797;2.6822,.9291,2.7211;-1.5683,-2.003,-.5742;1.394,1.1458,1.8682;-1.8531,-.9948,1.601; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF332/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 CONF332 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 1451.0097414330 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) -0.0480142936 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.282019 0.000000 7.396499 6.593404 0.000000 2.739532 4.027624 4.997347 0.000000 1.758844 3.578530 5.824739 0.986283 0.000000 6.153638 3.366949 6.667925 5.941378 5.936311 0.000000 5.600099 2.624310 6.181255 5.409503 5.373258 0.985168 0.000000 3.210034 4.776654 4.960595 0.965478 1.558276 6.808790 6.227176 0.000000 7.054675 4.119179 6.936044 6.773523 6.808867 0.965687 1.555901 7.607227 0.000000 2.704769 0.982325 7.319406 4.076457 3.438425 3.958240 3.371015 4.836620 4.773573 0.000000 3.467069 1.570719 8.137941 5.047745 4.390283 3.978367 3.491150 5.813866 4.717648 0.982959 0.000000 6.773589 5.916740 0.966252 4.549267 5.286618 6.344330 5.741134 4.505475 6.646326 6.657493 7.476713 0.000000 7.304907 6.078684 1.529995 5.291364 5.942439 6.339971 5.705895 5.293240 6.517415 6.901842 7.648935 0.966203 0.000000 4.658988 1.768525 5.413222 4.434426 4.353843 2.737832 1.769830 5.105664 3.237814 2.746085 3.180261 4.755119 4.723851 0.000000 5.212848 2.385339 5.499696 5.016332 4.934832 3.398536 2.421240 5.568070 3.690642 3.347587 3.695808 4.760927 4.562622 0.964961 0.000000 3.678280 5.836812 8.821394 4.253324 3.885724 7.295586 7.210469 4.785228 8.253017 5.223273 5.749104 8.558440 9.295014 7.038419 7.875957 0.000000 4.810267 4.519371 6.544122 4.038326 4.209131 4.141121 4.352005 4.927442 4.985513 4.505956 5.021830 6.463568 7.034699 4.855710 5.805936 3.937731 0.000000 5.122318 4.273043 5.790392 4.058947 4.350334 3.459574 3.665179 4.939056 4.239917 4.483041 5.018334 5.731346 6.230946 4.243069 5.164667 4.841075 1.030592 0.000000 4.223704 3.854485 7.030498 4.048281 3.980460 3.839757 4.001338 4.990417 4.755126 3.701737 4.130839 6.819059 7.333932 4.491326 5.453530 3.650993 1.022744 1.644105 0.000000 4.254005 5.427606 6.130094 2.749861 3.158665 6.183456 6.078936 3.318588 7.049364 5.317721 6.104763 6.072049 6.885160 5.881644 6.712469 3.030374 2.532231 3.028513 3.000620 0.000000 4.119945 5.747558 7.058497 3.182785 3.349486 6.733645 6.645477 3.697408 7.639301 5.469692 6.202762 6.954809 7.767958 6.451644 7.294726 2.151210 2.951670 3.668617 3.215153 0.987047 0.000000 3.575280 4.868923 5.607922 1.772351 2.258265 6.042060 5.783294 2.354295 6.912688 4.801320 5.670343 5.432353 6.245739 5.319413 6.084984 3.266247 2.943341 3.250201 3.231323 0.984008 1.570326 0.000000 4.341653 6.518036 8.738944 4.383689 4.210051 7.799948 7.739042 4.812046 8.742723 5.993448 6.586105 8.566216 9.363939 7.566944 8.409579 0.987428 4.105962 5.006108 4.060711 2.740193 1.756399 3.140034 0.000000 5.160745 7.094118 9.326748 5.204583 5.070156 8.051891 8.104281 5.682821 8.974821 6.563513 7.075501 9.215417 10.007033 8.122170 9.004962 1.551950 4.212758 5.184699 4.220711 3.204940 2.277240 3.805810 0.965098 0.000000 4.422864 4.753906 6.249071 3.342445 3.606656 4.923116 4.976892 4.157742 5.785690 4.696544 5.352799 6.176861 6.856887 5.151700 6.066646 3.377512 1.038631 1.680795 1.664901 1.493649 2.000182 1.989134 3.392777 3.629005 0.000000 4.582995 3.492910 3.240079 2.776654 3.308381 4.137851 3.552120 3.310195 4.731908 4.150054 4.977534 2.766863 3.231792 2.705772 3.216516 6.262187 4.006370 3.339494 4.166495 4.138080 4.948724 3.518970 6.455470 7.059554 3.861859 0.000000 5.295163 4.309215 2.312051 3.242484 3.895925 4.861815 4.259437 3.529389 5.333677 5.010312 5.839454 1.785230 2.310397 3.322852 3.609178 7.031825 4.837031 4.133273 5.091683 4.722411 5.578658 4.079038 7.145844 7.773146 4.621512 0.981732 0.000000 3.821096 3.469783 3.688483 1.797108 2.387862 4.704681 4.122944 2.360022 5.411468 3.934151 4.853985 3.201153 3.821520 3.165748 3.721701 5.510629 3.842694 3.406683 3.957993 3.493065 4.233153 2.737355 5.686248 6.362739 3.485249 0.981736 1.577039 0.000000 5.106612 3.155096 9.608681 6.780772 6.137056 4.312304 4.103514 7.582557 4.851036 2.768220 1.799866 8.982737 9.062638 4.366291 4.779809 6.859627 6.000060 6.017905 5.054022 7.496740 7.537017 7.207022 7.750256 8.080722 6.541404 6.486050 7.353759 6.490974 0.000000 5.208754 3.837526 10.352487 7.156633 6.435290 5.136991 4.983996 7.943608 5.712142 3.248890 2.317293 9.728420 9.862371 5.216720 5.656819 6.722267 6.347296 6.508319 5.351969 7.747772 7.665616 7.500611 7.657971 7.949132 6.848535 7.174577 8.067716 7.079673 0.965214 0.000000 5.344034 3.260708 9.405747 6.745411 6.195233 3.675816 3.667766 7.612622 4.226957 2.970124 2.143815 8.859430 8.959430 4.299189 4.840726 6.665317 5.399999 5.405255 4.480911 7.150750 7.226687 6.967115 7.511860 7.755929 6.055446 6.287414 7.187400 6.354283 0.981131 1.545561 0.000000 3.713560 3.209397 7.947598 4.520307 4.116923 3.864222 3.923462 5.456034 4.796970 2.760491 2.937928 7.575698 8.000164 4.338501 5.244738 3.758095 2.567382 3.017706 1.544692 4.113074 4.101982 4.135324 4.475080 4.694276 3.050981 4.813255 5.792257 4.570187 3.692065 3.869230 3.202061 0.000000 3.058257 2.276072 7.525635 4.055127 3.558563 3.676117 3.494140 4.969465 4.617406 1.783833 2.097359 7.053700 7.434191 3.587331 4.447435 4.068333 3.044375 3.284205 2.096537 4.278680 4.346425 4.068934 4.820060 5.208335 3.384786 4.305882 5.278538 4.049718 3.224315 3.519216 2.932863 0.986719 0.000000 4.536542 3.404603 8.370091 5.358480 4.981571 3.413883 3.641484 6.307302 4.273972 3.055359 2.958958 8.006895 8.342012 4.397115 5.276175 4.649570 3.026415 3.315218 2.078457 4.944883 4.988834 5.007666 5.360345 5.483395 3.730070 5.255211 6.230856 5.172340 3.254905 3.481771 2.564869 0.981147 1.542688 0.000000 2.810135 4.750518 9.069411 4.401313 3.726977 6.576355 6.424690 5.051937 7.531868 3.959275 4.314591 8.654044 9.261607 6.228443 7.019522 1.752384 4.158778 4.943195 3.466893 4.017300 3.410837 3.978780 2.736472 3.177453 3.915164 6.136551 7.004015 5.461934 5.309028 5.081681 5.239814 2.845624 2.977627 3.676448 0.000000 3.056783 4.242108 8.790917 4.446315 3.844930 5.724173 5.654466 5.227594 6.671137 3.497602 3.777621 8.395153 8.951277 5.665004 6.505124 2.241490 3.498625 4.257940 2.686355 3.934206 3.490105 3.961602 3.160913 3.464449 3.474040 5.753451 6.675951 5.202677 4.664517 4.509996 4.464284 1.911750 2.207415 2.716091 0.974816 0.000000 1.846508 4.188974 8.508429 3.725601 2.936269 6.428516 6.134487 4.326889 7.382951 3.411015 3.903437 8.024046 8.617433 5.686809 6.412920 2.210706 4.313004 4.955406 3.633696 3.948874 3.470112 3.671420 3.099701 3.751702 3.983899 5.589795 6.418459 4.863129 5.150231 5.015348 5.204643 3.011421 2.824626 3.893176 0.979103 1.530408 0.000000 5.917769 3.825335 8.945130 6.712499 6.373575 2.752741 3.203253 7.656093 3.319776 3.742628 3.289460 8.565643 8.710373 4.430435 5.154923 6.469326 4.350522 4.299519 3.586862 6.537027 6.707049 6.556111 7.176281 7.266484 5.212404 5.960644 6.874131 6.140017 2.778662 3.229067 1.810038 2.759213 2.934670 1.821486 5.400518 4.463487 5.546394 0.000000 5.963810 3.516433 8.157064 6.412786 6.185357 1.777146 2.319707 7.346886 2.352280 3.685751 3.384246 7.797267 7.891155 3.749504 4.468938 6.739227 4.140122 3.862034 3.517413 6.364409 6.676561 6.334675 7.377289 7.522819 5.018755 5.294845 6.161454 5.603036 3.185505 3.836979 2.314778 3.007023 3.041922 2.214880 5.792331 4.864440 5.828979 0.984806 0.000000 6.831608 4.776527 9.636084 7.582309 7.275617 3.245560 3.870969 8.535376 3.619478 4.702677 4.208077 9.311140 9.434430 5.264719 5.958782 7.087437 4.870209 4.831586 4.193431 7.189998 7.345031 7.301698 7.764981 7.752014 5.802786 6.755151 7.649132 6.979744 3.443726 3.787459 2.469605 3.496903 3.821583 2.519168 6.083551 5.131745 6.331803 0.964934 1.562033 0.000000 5.831297 4.272449 4.862009 4.499379 4.909752 2.807606 2.959418 5.297600 3.375675 4.790119 5.311256 4.831809 5.167820 3.615680 4.414400 6.227153 2.551373 1.521670 2.980141 4.138957 4.930836 4.138644 6.397943 6.650724 3.047229 2.743103 3.375840 3.242315 6.287463 6.954517 5.696473 4.040746 4.051787 4.146825 6.194733 5.501829 6.054925 4.612247 3.887944 5.127344 0.000000 5.921146 3.869687 5.427021 4.982134 5.241199 1.840387 2.121546 5.824537 2.413327 4.436422 4.810641 5.289518 5.484515 3.157307 3.952353 6.572025 2.952742 2.014662 3.094190 4.837918 5.541466 4.791596 6.869717 7.112525 3.628749 3.107597 3.799316 3.680768 5.598880 6.320525 4.972911 3.835864 3.797581 3.738924 6.289211 5.513594 6.154801 3.869176 3.052608 4.368038 0.980731 0.000000 0.965325 3.795562 7.850241 3.305146 2.340375 6.899071 6.273246 3.545585 7.766326 3.225060 3.898798 7.163457 7.662746 5.166020 5.581573 4.346218 5.772593 6.060225 5.183812 5.076228 4.906384 4.344860 4.991132 5.844926 5.359363 5.202148 5.820079 4.434810 5.492092 5.540590 5.874445 4.591183 3.891460 5.366387 3.451007 3.830824 2.480358 6.652390 6.717246 7.574772 6.693789 6.762347 0.000000 5.324263 3.858752 4.086598 3.783288 4.255455 3.116221 2.943777 4.522429 3.711313 4.454814 5.102229 3.951685 4.326767 3.089435 3.835168 6.163049 2.917219 1.984032 3.263101 3.959075 4.802571 3.738524 6.336661 6.724446 3.141356 1.763135 2.408463 2.337976 6.296985 6.988612 5.841115 4.210348 4.014299 4.460205 6.108471 5.515325 5.819371 5.032513 4.305271 5.672900 0.985546 1.556990 6.125593 0.000000 0.985434 2.372220 7.322475 3.104575 2.211056 5.380326 4.798461 3.714838 6.257489 1.735163 2.504509 6.661786 7.089584 3.892977 4.448692 4.197385 4.657875 4.858289 3.961295 4.612737 4.592939 3.970091 4.933256 5.665193 4.473658 4.318918 5.100060 3.723659 4.196004 4.387787 4.458389 3.248390 2.427665 3.941000 3.075710 3.040326 2.228575 5.136390 5.161547 6.073786 5.438010 5.379173 1.560037 4.965461 0.000000 4.501210 2.237034 4.504817 3.730099 3.834394 3.124141 2.273587 4.363448 3.672818 3.131213 3.776603 3.867392 3.952959 0.988524 1.567424 6.735216 4.485906 3.821640 4.294932 5.234369 5.891892 4.633041 7.155624 7.741186 4.641419 1.728593 2.348079 2.267264 5.140832 5.932782 5.025070 4.440441 3.746189 4.658800 6.152792 5.651025 5.585015 4.968844 4.270979 5.801430 3.140156 2.941508 5.052222 2.414320 3.898398 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:-.9295,1.5292,2.4386;-.1298,-1.5407,1.5975;5.9437,.4196,-.0585;1.423,2.1521,1.1806;.6097,1.9589,1.704;.457,-3.1622,-1.2944;.7967,-2.9875,-.3863;1.9467,2.7593,1.7184;.8255,-4.0165,-1.553;-.9869,-1.0859,1.7506;-1.6699,-1.7924,1.776;5.4786,.1384,.7404;5.8593,-.7232,.9553;1.4031,-2.2819,1.1193;1.8836,-2.8082,1.7699;-2.3109,3.5186,-.3297;-.2059,.8093,-2.2621;.593,.1582,-2.2561;-.9079,.4107,-1.6342;.5267,3.0208,-1.2696;-.3067,3.5255,-1.1111;.8739,2.7952,-.377;-1.868,4.2666,-.798;-2.3565,4.375,-1.6232;.1015,1.7156,-1.8583;2.7628,-.1026,.2689;3.7255,-.006,.4354;2.33,.7042,.6232;-2.8768,-3.0846,1.4398;-3.7703,-2.7545,1.5956;-2.7697,-3.0833,.4645;-1.9547,-.2061,-.6804;-1.5287,-.4414,.178;-2.2331,-1.0758,-1.0391;-2.9361,2.1528,.5728;-2.7964,1.3592,.0242;-2.2985,2.0313,1.3058;-2.2814,-2.8824,-1.2668;-1.3172,-3.0702,-1.3378;-2.7072,-3.3605,-1.9887;1.7479,-.8291,-2.1737;1.3313,-1.6962,-1.9824;-.9937,1.6926,3.3879;2.189,-.5719,-1.3308;-.9791,.5517,2.3239;1.9888,-1.5226,.8794; 0.2644636 0.2579148 0.1833816 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= 1.34D-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= 516 515 515 515 516 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67150123485 -1147.67150123481 0.000000000047 -1147.67150123 2 1.143719208372e+03 -5.595509509377e+03 1.853140015944e+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. PT13677.900S Tue Nov 5 16:21:42 2024 -19.16620 -19.14064 -19.13544 -19.13439 -19.13383 -19.13372 -19.13339 -19.13101 -19.12615 -19.12604 -19.12394 -19.12337 -19.12335 -19.12158 -19.11856 -1.07161 -1.03562 -1.03112 -1.03052 -1.02712 -1.02250 -1.01916 -1.01846 -1.01576 -1.01399 -1.00985 -1.00498 -1.00033 -0.99909 -0.99636 -0.56715 -0.56562 -0.55171 -0.55148 -0.54652 -0.54354 -0.54168 -0.54008 -0.53909 -0.53757 -0.53471 -0.53322 -0.53180 -0.53090 -0.52970 -0.52093 -0.44915 -0.44464 -0.43584 -0.43460 -0.42569 -0.41829 -0.41064 -0.40834 -0.40338 -0.40069 -0.39805 -0.39075 -0.38441 -0.38095 -0.36966 -0.34027 -0.33629 -0.33523 -0.33459 -0.33307 -0.33146 -0.33096 -0.32978 -0.32774 -0.32654 -0.32435 -0.32287 -0.32074 -0.31809 -0.00425 0.02163 0.02394 0.04107 0.04718 0.05563 0.06457 0.06863 0.07570 0.08850 0.09607 0.10113 0.10476 0.11097 0.11225 0.11272 0.11917 0.12416 0.13087 0.13382 0.13723 0.14098 0.14531 0.14726 0.15550 0.15896 0.16214 0.16499 0.16990 0.17314 0.17793 0.17848 0.18342 0.18766 0.19589 0.19756 0.20218 0.20345 0.20984 0.21195 0.21734 0.22101 0.22333 0.23512 0.23641 0.24263 0.24384 0.24707 0.24827 0.24977 0.25449 0.25780 0.26204 0.26664 0.26792 0.27157 0.27226 0.27466 0.27867 0.27947 0.28399 0.28672 0.28760 0.29288 0.29619 0.29784 0.30010 0.30852 0.31136 0.31785 0.32324 0.32481 0.33290 0.34856 0.35096 0.35564 0.37626 0.38771 0.39906 0.41969 0.42397 0.43109 0.43423 0.44593 0.46650 0.47163 0.48073 0.48689 0.48779 0.49559 0.50341 0.51976 0.52396 0.53168 0.53386 0.53800 0.54486 0.55766 0.56494 0.56920 0.57425 0.57486 0.58562 0.58635 0.59289 0.59591 0.59919 0.61423 0.61850 0.64027 0.64704 0.64990 0.66266 0.66498 0.66604 0.67093 0.68897 0.69447 0.70173 0.70916 0.71126 0.73153 0.92425 0.93381 0.94359 0.95667 0.95774 0.96089 0.97006 0.97867 0.98472 0.99977 1.00366 1.00582 1.01675 1.01922 1.02461 1.02699 1.03220 1.04157 1.04224 1.04769 1.05261 1.06236 1.06679 1.07348 1.07549 1.07848 1.09003 1.09501 1.09664 1.10510 1.11031 1.11313 1.12026 1.12460 1.12756 1.12845 1.14174 1.14775 1.15643 1.16011 1.16714 1.16837 1.18011 1.18562 1.20424 1.21252 1.23132 1.23789 1.26216 1.27833 1.28028 1.28433 1.28749 1.29047 1.30157 1.30612 1.30691 1.32003 1.32253 1.32979 1.33304 1.33898 1.34955 1.35298 1.35949 1.36629 1.37634 1.38828 1.39406 1.39541 1.40129 1.40838 1.41695 1.42829 1.43959 1.44184 1.45888 1.46001 1.47758 1.49612 1.51100 1.51387 1.52707 1.53088 1.53755 1.56252 1.56603 1.57302 1.57539 1.57916 1.58687 1.59174 1.59795 1.60838 1.62376 1.63053 1.63646 1.64404 1.64848 1.65956 1.66675 1.67759 1.68631 1.69751 1.70060 1.71756 1.72529 1.73137 1.74902 1.75118 1.76566 1.78676 1.79365 1.81292 1.82043 1.83273 1.84539 1.85169 1.88136 1.89183 1.90521 1.96955 2.02517 2.02619 2.02972 2.03300 2.04225 2.04871 2.05437 2.08602 2.20624 2.21135 2.21532 2.23435 2.24613 2.26010 2.27634 2.28295 2.29527 2.31305 2.31883 2.33232 2.34632 2.35953 2.36891 2.37176 2.40238 2.41432 2.42431 2.43262 2.45547 2.49211 2.50850 2.54382 2.54774 2.56354 2.58228 2.59057 2.59349 2.59821 2.60844 2.63011 2.67482 2.69495 2.70456 2.71185 2.71943 2.72751 2.73831 2.75126 2.76077 2.76611 2.78042 2.79312 2.80065 2.82152 2.82418 2.84709 2.85324 2.86631 2.87244 2.88839 2.92016 2.94946 3.07126 3.07622 3.07824 3.08500 3.08958 3.09574 3.10209 3.10898 3.11174 3.11735 3.11855 3.12092 3.13233 3.13471 3.13754 3.14117 3.14260 3.14385 3.15827 3.15966 3.16047 3.16489 3.17034 3.18010 3.18257 3.19257 3.19782 3.21332 3.28546 3.29155 3.29286 3.29873 3.30630 3.30977 3.31433 3.31458 3.32492 3.32633 3.33379 3.33531 3.34177 3.34993 3.38163 3.40275 3.52339 3.66736 3.67694 3.69403 3.69920 3.70965 3.71709 3.72316 3.73061 3.73359 3.73653 3.74335 3.75981 3.77076 3.78533 3.86815 3.89280 3.89641 3.90477 3.91203 3.92233 3.92474 3.92965 3.93563 3.93812 3.94998 3.95392 3.96150 3.96954 3.97382 4.02041 4.96618 4.97716 5.00365 5.00986 5.01467 5.02788 5.03529 5.03810 5.05256 5.06114 5.07037 5.07889 5.08433 5.11096 5.19410 5.37357 5.38318 5.38433 5.39419 5.42168 5.43852 5.45082 5.45989 5.47386 5.47873 5.49052 5.52452 5.53352 5.54558 5.59042 5.65100 5.65727 5.66240 5.66452 5.67041 5.67388 5.67546 5.71609 5.72015 5.72965 5.74092 5.75385 5.76097 5.76558 5.78539 49.85893 49.86635 49.87596 49.89406 49.90159 49.91480 49.91859 49.92710 49.93259 49.93778 49.94290 49.95668 49.96445 49.97520 49.98404 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 -0.732406 0.428440 0.324801 -0.730113 0.411920 -0.721441 0.400305 0.342531 0.349161 -0.843093 0.426458 -0.645442 0.322530 -0.762188 0.352223 0.411525 -0.716860 0.502830 0.501588 -0.802863 0.430839 0.406737 -0.742721 0.314327 0.501836 -0.883637 0.506571 0.397164 -0.710707 0.309350 0.402036 -0.760636 0.394806 0.400514 -0.678322 0.327036 0.347349 -0.748816 0.399689 0.357520 -0.760646 0.381371 0.346332 0.413598 0.408293 0.420211 1.00000 6.4606 -9.4856 2.9526 11.8505 -46.7559 -79.3804 -84.4846 -0.5194 16.7309 15.8067 23.4510 -9.1734 -14.2776 -0.5194 16.7309 15.8067 245.0628 -164.6314 69.4697 47.9068 -101.1633 -13.7495 -33.8707 8.4765 -41.6464 -11.0267 -1413.5204 -3101.1910 -1192.7410 12.6434 4.6040 -39.7125 262.3851 77.9105 146.9375 -884.5149 -693.8942 -528.3675 -100.3664 266.0297 -42.1774 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF332 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6715012 RMSD=6.406e-09 Dipole=-4.0050784,-0.5705177,2.3176125 Quadrupole=-0.9263353,5.7320423,-4.8057071,5.2765494,3.2146624,-21.4008525 PG=C01 [X(H31O15)] 0 2.2921557491 0.74051865 1.8584596299 0 -0.9704513664 1.0584753866 1.6973875913 0 -1.6726956093 -5.4956511902 1.5448829256 0 1.7536473704 -1.871367548 1.2314867658 0 1.9804425666 -0.9589202366 1.5294097139 0 -3.315809763 0.5754103003 -0.6695273561 0 -3.064876192 0.3891635053 0.2647645813 0 2.2487088347 -2.4687932026 1.8060679857 0 -4.2799386346 0.5280134065 -0.6970940109 0 -0.2248452159 1.6791263121 1.5430310377 0 -0.624969039 2.574244846 1.473236492 0 -1.5828749717 -4.8038165349 2.213419155 0 -2.4485146703 -4.761846588 2.6405655581 0 -2.2854464806 -0.1219050382 1.7692897858 0 -2.7801104105 -0.2115394763 2.5929540457 0 3.9400612932 0.6260889041 -1.4280369491 0 0.3015371122 -0.5920475561 -2.3129159781 0 -0.5656599624 -1.0505008009 -1.9968324819 0 0.3270273487 0.3230348629 -1.8568672782 0 2.288079748 -1.9141296786 -1.4656022111 0 3.072053278 -1.3333285419 -1.61499131 0 2.1689137506 -1.9528147139 -0.4896027621 0 4.358731222 -0.1614331344 -1.8517564543 0 4.4358143269 0.0639477377 -2.7869976213 0 1.1124297882 -1.1408697428 -1.9665049087 0 -0.9708795234 -2.3725742836 1.0429268365 0 -1.1777567371 -3.2389588887 1.455693892 0 -0.005589334 -2.2291967048 1.1499891557 0 -1.4598681665 4.0948269548 0.9933480563 0 -0.8143757167 4.7976577563 0.8484098614 0 -1.7209150961 3.7976271344 0.0954923355 0 0.3488675786 1.6999624536 -1.1571042385 0 0.1856428453 1.5874403353 -0.1905068571 0 -0.4285125038 2.2176897319 -1.4575838036 0 3.1228870256 1.9092966527 -0.5582942981 0 2.2262099576 1.9834286966 -0.9334482784 0 2.9609594727 1.5366146016 0.3325092908 0 -2.1071075273 2.9247248813 -1.4424070999 0 -2.6280659129 2.1201161895 -1.2164649306 0 -2.5611391643 3.3458439111 -2.1824153689 0 -1.844248416 -1.6799776259 -1.4634946215 0 -2.4442636699 -0.9262973201 -1.279696303 0 2.6821571544 0.9291462052 2.7211125549 0 -1.5683163698 -2.0029633577 -0.5742012583 0 1.3939942986 1.1458462959 1.8682396411 0 -1.8531151517 -0.9947984655 1.6009844375 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:2.2922,.7405,1.8585;-.9705,1.0585,1.6974;-1.6727,-5.4957,1.5449;1.7536,-1.8714,1.2315;1.9804,-.9589,1.5294;-3.3158,.5754,-.6695;-3.0649,.3892,.2648;2.2487,-2.4688,1.8061;-4.2799,.528,-.6971;-.2248,1.6791,1.543;-.625,2.5742,1.4732;-1.5829,-4.8038,2.2134;-2.4485,-4.7618,2.6406;-2.2854,-.1219,1.7693;-2.7801,-.2115,2.593;3.9401,.6261,-1.428;.3015,-.592,-2.3129;-.5657,-1.0505,-1.9968;.327,.323,-1.8569;2.2881,-1.9141,-1.4656;3.0721,-1.3333,-1.615;2.1689,-1.9528,-.4896;4.3587,-.1614,-1.8518;4.4358,.0639,-2.787;1.1124,-1.1409,-1.9665;-.9709,-2.3726,1.0429;-1.1778,-3.239,1.4557;-.0056,-2.2292,1.15;-1.4599,4.0948,.9933;-.8144,4.7977,.8484;-1.7209,3.7976,.0955;.3489,1.7,-1.1571;.1856,1.5874,-.1905;-.4285,2.2177,-1.4576;3.1229,1.9093,-.5583;2.2262,1.9834,-.9334;2.961,1.5366,.3325;-2.1071,2.9247,-1.4424;-2.6281,2.1201,-1.2165;-2.5611,3.3458,-2.1824;-1.8442,-1.68,-1.4635;-2.4443,-.9263,-1.2797;2.6822,.9291,2.7211;-1.5683,-2.003,-.5742;1.394,1.1458,1.8682;-1.8531,-.9948,1.601; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF332/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 CONF332 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 1451.0097414330 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) -0.0480142936 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.282019 0.000000 7.396499 6.593404 0.000000 2.739532 4.027624 4.997347 0.000000 1.758844 3.578530 5.824739 0.986283 0.000000 6.153638 3.366949 6.667925 5.941378 5.936311 0.000000 5.600099 2.624310 6.181255 5.409503 5.373258 0.985168 0.000000 3.210034 4.776654 4.960595 0.965478 1.558276 6.808790 6.227176 0.000000 7.054675 4.119179 6.936044 6.773523 6.808867 0.965687 1.555901 7.607227 0.000000 2.704769 0.982325 7.319406 4.076457 3.438425 3.958240 3.371015 4.836620 4.773573 0.000000 3.467069 1.570719 8.137941 5.047745 4.390283 3.978367 3.491150 5.813866 4.717648 0.982959 0.000000 6.773589 5.916740 0.966252 4.549267 5.286618 6.344330 5.741134 4.505475 6.646326 6.657493 7.476713 0.000000 7.304907 6.078684 1.529995 5.291364 5.942439 6.339971 5.705895 5.293240 6.517415 6.901842 7.648935 0.966203 0.000000 4.658988 1.768525 5.413222 4.434426 4.353843 2.737832 1.769830 5.105664 3.237814 2.746085 3.180261 4.755119 4.723851 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7.322475 3.104575 2.211056 5.380326 4.798461 3.714838 6.257489 1.735163 2.504509 6.661786 7.089584 3.892977 4.448692 4.197385 4.657875 4.858289 3.961295 4.612737 4.592939 3.970091 4.933256 5.665193 4.473658 4.318918 5.100060 3.723659 4.196004 4.387787 4.458389 3.248390 2.427665 3.941000 3.075710 3.040326 2.228575 5.136390 5.161547 6.073786 5.438010 5.379173 1.560037 4.965461 0.000000 4.501210 2.237034 4.504817 3.730099 3.834394 3.124141 2.273587 4.363448 3.672818 3.131213 3.776603 3.867392 3.952959 0.988524 1.567424 6.735216 4.485906 3.821640 4.294932 5.234369 5.891892 4.633041 7.155624 7.741186 4.641419 1.728593 2.348079 2.267264 5.140832 5.932782 5.025070 4.440441 3.746189 4.658800 6.152792 5.651025 5.585015 4.968844 4.270979 5.801430 3.140156 2.941508 5.052222 2.414320 3.898398 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:-.9295,1.5292,2.4386;-.1298,-1.5407,1.5975;5.9437,.4196,-.0585;1.423,2.1521,1.1806;.6097,1.9589,1.704;.457,-3.1622,-1.2944;.7967,-2.9875,-.3863;1.9467,2.7593,1.7184;.8255,-4.0165,-1.553;-.9869,-1.0859,1.7506;-1.6699,-1.7924,1.776;5.4786,.1384,.7404;5.8593,-.7232,.9553;1.4031,-2.2819,1.1193;1.8836,-2.8082,1.7699;-2.3109,3.5186,-.3297;-.2059,.8093,-2.2621;.593,.1582,-2.2561;-.9079,.4107,-1.6342;.5267,3.0208,-1.2696;-.3067,3.5255,-1.1111;.8739,2.7952,-.377;-1.868,4.2666,-.798;-2.3565,4.375,-1.6232;.1015,1.7156,-1.8583;2.7628,-.1026,.2689;3.7255,-.006,.4354;2.33,.7042,.6232;-2.8768,-3.0846,1.4398;-3.7703,-2.7545,1.5956;-2.7697,-3.0833,.4645;-1.9547,-.2061,-.6804;-1.5287,-.4414,.178;-2.2331,-1.0758,-1.0391;-2.9361,2.1528,.5728;-2.7964,1.3592,.0242;-2.2985,2.0313,1.3058;-2.2814,-2.8824,-1.2668;-1.3172,-3.0702,-1.3378;-2.7072,-3.3605,-1.9887;1.7479,-.8291,-2.1737;1.3313,-1.6962,-1.9824;-.9937,1.6926,3.3879;2.189,-.5719,-1.3308;-.9791,.5517,2.3239;1.9888,-1.5226,.8794; 0.2644636 0.2579148 0.1833816 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= 6.19D-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= 907 897 901 904 907 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68366279814 -1147.71105848114 -0.027395682998 -1147.71115691409 -0.000098432953 -1147.71117493327 -0.000018019174 -1147.71118429709 -0.000009363829 -1147.71118437538 -0.000000078283 -1147.71118441135 -0.000000035972 -1147.71118441153 -0.000000000183 -1147.71118441166 -0.000000000131 -1147.71118441 9 1.143622160873e+03 -5.595735468610e+03 1.853423339498e+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. PT4443.700S Tue Nov 5 16:31:09 2024 -19.16581 -19.14036 -19.13520 -19.13420 -19.13366 -19.13355 -19.13322 -19.13085 -19.12603 -19.12601 -19.12378 -19.12326 -19.12313 -19.12139 -19.11858 -1.07071 -1.03488 -1.03035 -1.02968 -1.02620 -1.02174 -1.01829 -1.01756 -1.01488 -1.01309 -1.00903 -1.00405 -0.99954 -0.99814 -0.99547 -0.56622 -0.56467 -0.55084 -0.55060 -0.54564 -0.54268 -0.54057 -0.53920 -0.53824 -0.53673 -0.53380 -0.53231 -0.53087 -0.52991 -0.52867 -0.52007 -0.44911 -0.44464 -0.43583 -0.43465 -0.42578 -0.41841 -0.41084 -0.40851 -0.40361 -0.40076 -0.39822 -0.39082 -0.38463 -0.38104 -0.36976 -0.34051 -0.33665 -0.33548 -0.33486 -0.33331 -0.33173 -0.33124 -0.33002 -0.32795 -0.32676 -0.32465 -0.32309 -0.32100 -0.31843 -0.00532 0.02038 0.02271 0.03946 0.04578 0.05376 0.06310 0.06736 0.07411 0.08705 0.09495 0.09974 0.10312 0.11009 0.11031 0.11153 0.11782 0.12262 0.12946 0.13243 0.13611 0.13966 0.14400 0.14577 0.15356 0.15678 0.16011 0.16267 0.16799 0.17107 0.17577 0.17665 0.18092 0.18469 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1.57877 1.58245 1.58660 1.60143 1.60209 1.61130 1.61888 1.63095 1.63473 1.63559 1.65084 1.65674 1.66623 1.67632 1.68565 1.68984 1.69448 1.71529 1.72449 1.74559 1.74794 1.76178 1.77633 1.78216 1.79771 1.81491 1.82015 1.83087 1.84575 1.85503 1.86207 1.88001 1.88957 1.91413 1.91994 1.93929 1.97180 2.00191 2.02903 2.03585 2.04544 2.07613 2.10076 2.11212 2.11564 2.15363 2.15723 2.17221 2.18451 2.20024 2.21200 2.22192 2.22619 2.23717 2.25132 2.27021 2.27747 2.29829 2.30703 2.32735 2.34336 2.35288 2.39107 2.40105 2.44635 2.46898 2.67962 2.69005 2.70269 2.71266 2.72755 2.74859 2.76289 2.77571 2.78144 2.79629 2.79890 2.81161 2.81751 2.82576 2.83224 2.84220 2.85156 2.86875 2.88304 2.90836 2.92013 2.92880 2.93591 2.95253 2.96694 2.98317 2.99932 3.02101 3.04371 3.05848 3.09734 3.11397 3.12625 3.12680 3.14061 3.14686 3.15388 3.17245 3.17868 3.19513 3.20556 3.21529 3.22687 3.23379 3.24412 3.25747 3.26211 3.26925 3.27636 3.28895 3.29633 3.29983 3.30489 3.31030 3.32027 3.32599 3.33752 3.34609 3.35145 3.35732 3.37168 3.37363 3.37922 3.38267 3.38859 3.39260 3.39953 3.40839 3.41598 3.41932 3.42815 3.44728 3.44746 3.45468 3.45965 3.46221 3.46691 3.47083 3.47361 3.48122 3.48310 3.48781 3.49671 3.50101 3.50722 3.50977 3.51612 3.53094 3.53789 3.54191 3.54321 3.54820 3.55922 3.56543 3.57262 3.58563 3.58958 3.59450 3.60634 3.61221 3.61647 3.64391 3.65158 3.66238 3.66596 3.69170 3.69835 3.78624 3.80758 3.81300 3.83672 3.85844 3.87508 3.89920 3.94779 3.95705 3.95864 3.96650 3.98042 3.98591 4.01173 4.01876 4.02138 4.02912 4.03478 4.04498 4.05441 4.05806 4.07469 4.08238 4.09191 4.09946 4.11638 4.13578 4.13901 4.15021 4.15327 4.16409 4.17293 4.17836 4.18933 4.19503 4.20527 4.20722 4.22056 4.22641 4.24610 4.25981 4.26210 4.26795 4.28611 4.30593 4.32278 4.33252 4.33970 4.34791 4.35986 4.37460 4.37776 4.39354 4.40535 4.40722 4.41325 4.42895 4.43426 4.46047 4.46844 4.48667 4.55957 4.62787 4.63925 4.64187 4.64801 4.66081 4.66743 4.67301 4.67879 4.73144 4.74782 4.75340 4.75982 4.77208 4.78044 4.78377 4.83123 4.84112 4.84582 4.85308 4.86220 4.86500 4.88462 4.88920 4.89532 4.90633 4.91821 4.92011 4.93574 4.94487 4.95995 5.02444 5.04641 5.04877 5.05541 5.08023 5.09693 5.10036 5.11494 5.14088 5.14540 5.15417 5.16021 5.16933 5.18741 5.19338 5.19470 5.20276 5.21006 5.21471 5.22108 5.22805 5.23610 5.24684 5.25819 5.26218 5.27509 5.27926 5.28886 5.29674 5.29919 5.30352 5.30754 5.31267 5.31555 5.32391 5.33123 5.33450 5.34427 5.35557 5.36326 5.37048 5.37560 5.38539 5.38603 5.39270 5.39700 5.39715 5.40664 5.40933 5.41761 5.42047 5.42306 5.42632 5.43248 5.44502 5.44975 5.45490 5.46332 5.47464 5.47911 5.48020 5.49385 5.49731 5.50078 5.50474 5.52014 5.52993 5.53761 5.54794 5.55600 5.56142 5.56348 5.56960 5.57312 5.57471 5.57735 5.58596 5.58721 5.59243 5.59283 5.59748 5.60065 5.60391 5.61544 5.62732 5.63586 5.63795 5.64113 5.65476 5.65914 5.66643 5.68054 5.68907 5.70236 5.71022 5.71338 5.71883 5.72066 5.72876 5.74299 5.75474 5.76303 5.77602 5.79133 5.79384 5.81603 5.83163 5.84519 5.87676 5.89209 5.89910 5.90376 5.92785 5.93773 5.94416 5.96825 5.97047 5.99926 6.02450 6.73937 6.78066 6.93314 6.94035 6.95308 6.95433 6.95789 6.97268 6.97388 6.98105 6.98761 6.98840 6.99483 7.00037 7.00569 7.01237 7.01427 7.02111 7.02567 7.03977 7.04781 7.06605 7.07754 7.09156 7.09851 7.10437 7.10831 7.13345 7.15099 7.16267 7.19395 14.36123 14.37297 14.37645 14.37815 14.38524 14.38635 14.38875 14.39076 14.39344 14.39595 14.39810 14.40104 14.40473 14.40650 14.40804 14.40865 14.41164 14.41466 14.42706 14.43060 14.43756 14.43907 14.44507 14.44669 14.45237 14.45440 14.45653 14.45924 14.46179 14.46485 14.46878 14.47301 14.47625 14.48253 14.48507 14.49025 14.49383 14.49965 14.51030 14.51621 14.51798 14.52074 14.54323 14.55828 14.61715 14.63878 14.66399 14.66707 14.67370 14.67631 14.67778 14.68162 14.68591 14.68901 14.69764 14.70042 14.70703 14.71165 14.73542 14.84198 14.88472 15.04469 15.05228 15.05286 15.05440 15.05574 15.05953 15.06267 15.06620 15.06668 15.07082 15.07128 15.07789 15.08880 15.09652 49.96135 50.00452 50.01205 50.01932 50.02285 50.03221 50.03336 50.05348 50.06211 50.06396 50.07196 50.08692 50.09446 50.12730 50.14167 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 -0.765468 0.467211 0.300277 -0.774362 0.483910 -0.758565 0.460124 0.305257 0.304506 -0.937100 0.460144 -0.613841 0.297305 -0.797451 0.308963 0.501873 -0.959406 0.627585 0.654549 -0.957203 0.483911 0.482446 -0.812510 0.292246 0.641896 -0.942123 0.518304 0.439092 -0.753409 0.282585 0.452220 -0.902432 0.542165 0.387892 -0.771908 0.348063 0.399859 -0.734200 0.453900 0.313559 -0.912248 0.423138 0.304489 0.491934 0.466734 0.496090 1.00000 6.3679 -9.1342 2.8026 11.4821 -46.9279 -78.1156 -83.2969 -0.2586 16.3255 15.3574 22.5189 -8.6688 -13.8501 -0.2586 16.3255 15.3574 238.8292 -158.2828 66.2191 46.4910 -97.0345 -12.6368 -32.7643 8.1387 -40.2639 -10.9401 -1445.2207 -3063.1463 -1180.9663 16.5149 8.8720 -40.7416 252.9164 73.3939 143.0727 -880.9289 -686.2979 -521.9696 -97.1267 258.0290 -39.7765 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF332 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7111844 RMSD=3.147e-09 Dipole=-3.8803699,-0.6043523,2.2325814 Quadrupole=-0.8963464,5.5490501,-4.6527037,4.8625992,3.1644734,-20.7697684 PG=C01 [X(H31O15)] 0 2.2921557491 0.74051865 1.8584596299 0 -0.9704513664 1.0584753866 1.6973875913 0 -1.6726956093 -5.4956511902 1.5448829256 0 1.7536473704 -1.871367548 1.2314867658 0 1.9804425666 -0.9589202366 1.5294097139 0 -3.315809763 0.5754103003 -0.6695273561 0 -3.064876192 0.3891635053 0.2647645813 0 2.2487088347 -2.4687932026 1.8060679857 0 -4.2799386346 0.5280134065 -0.6970940109 0 -0.2248452159 1.6791263121 1.5430310377 0 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-1.4575838036 0 3.1228870256 1.9092966527 -0.5582942981 0 2.2262099576 1.9834286966 -0.9334482784 0 2.9609594727 1.5366146016 0.3325092908 0 -2.1071075273 2.9247248813 -1.4424070999 0 -2.6280659129 2.1201161895 -1.2164649306 0 -2.5611391643 3.3458439111 -2.1824153689 0 -1.844248416 -1.6799776259 -1.4634946215 0 -2.4442636699 -0.9262973201 -1.279696303 0 2.6821571544 0.9291462052 2.7211125549 0 -1.5683163698 -2.0029633577 -0.5742012583 0 1.3939942986 1.1458462959 1.8682396411 0 -1.8531151517 -0.9947984655 1.6009844375