Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF2 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.29,2.9688,.0701;-1.4621,3.2985,.3564;-.0903,3.2035,1.9505;3.4843,-.7726,-.1616;4.4317,-.8637,-.3047;2.466,.9797,-1.9411;2.4752,1.7594,-1.3567;3.165,-.1619,-.8722;1.5419,.6584,-1.8757;-2.3111,2.9504,-.0118;-2.9499,3.6643,.0745;-.0737,3.7856,1.1834;.7584,3.5459,.7216;-2.4803,.9246,-1.9283;-2.4433,1.7,-1.338;-2.9127,.2371,-1.3858;-2.0023,-3.232,-.1274;-1.4246,-3.1148,-.9066;-1.3853,-3.1178,.6173;-2.5624,.7946,1.7622;-2.555,1.6035,1.2154;-2.9514,.1216,1.1688;-3.4646,-.9995,-.1492;-4.3905,-1.2604,-.153;-2.9417,-1.842,-.1381;2.0344,-3.1392,-.2037;2.5705,-2.3209,-.2097;1.4217,-3.0402,-.9555;-.0169,-.0513,-1.4403;-.8864,.3447,-1.6939;-.0019,-.0159,-.4557;.1416,-2.6742,1.6426;.3851,-3.0384,2.4994;.8882,-2.8892,1.0275;.0039,.0252,1.3036;.0326,-.9341,1.5108;-.903,.3292,1.5454;-.0524,-2.6521,-2.016;-.0541,-1.6746,-1.856;-.0712,-2.7635,-2.9715;2.5351,.9709,1.8301;2.9859,.3355,1.2421;2.4508,2.274,.7596;1.5969,.6954,1.7759;2.9982,3.6113,.1811; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372119/Gau-127763.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372119/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF2/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 15-agua/ CONF2 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 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 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 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 -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 R53 1 1 1 1 2 2 3 4 4 4 4 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 7 13 43 45 10 12 12 5 8 27 42 7 8 9 29 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 43 44 1.8796 1.7616 0.992 0.9627 0.9887 1.6879 0.963 0.9624 0.99 1.7984 1.8565 0.9744 1.7129 0.9806 1.7672 0.9619 1.8275 1.8383 0.9814 0.9753 0.9766 1.7123 1.8339 0.977 0.9738 1.6777 1.8242 1.892 0.9764 0.9779 1.737 1.8048 0.962 0.9916 0.9784 0.9749 1.7007 1.8569 0.9885 0.9853 1.6761 1.7598 0.9623 0.9909 1.7485 0.9818 0.9866 1.7916 0.9905 0.9622 0.9761 1.6886 0.9793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 7 7 7 13 13 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 26 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 42 42 43 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 13 43 45 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 43 44 44 125.2545 93.4968 116.3902 96.5102 112.2314 105.5473 105.6131 114.4988 115.6692 110.3671 95.0435 113.4344 98.9298 103.3587 97.1558 105.9929 124.9745 97.0836 121.661 113.3188 88.4885 101.6321 113.3483 103.9953 103.9026 98.6891 95.6044 102.7778 103.0961 105.2187 163.7785 162.415 103.4971 98.3262 96.8853 89.3107 118.025 114.946 116.4277 111.6974 106.0891 104.7587 104.525 96.8828 163.8461 123.485 102.6095 110.3308 104.7999 107.747 106.437 126.7274 102.7555 98.1728 106.2563 117.3561 102.4792 100.8497 104.4341 105.9734 106.0353 106.4863 129.6027 101.3516 98.6714 124.046 96.6322 123.945 105.9414 98.2508 103.0664 97.7163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 10 1 4 6 1 10 14 10 20 17 4 14 29 26 32 20 29 4 1 35 10 1 4 6 1 10 14 10 20 17 4 14 29 26 32 20 29 4 1 35 2 7 8 9 13 15 16 21 22 25 27 30 31 34 36 37 39 42 43 44 2 7 8 9 13 15 16 21 22 25 27 30 31 34 36 37 39 42 43 44 12 6 6 29 12 14 23 20 23 23 26 29 35 32 35 35 38 41 41 41 12 6 6 29 12 14 23 20 23 23 26 29 35 32 35 35 38 41 41 41 6 14 3 3 14 4 3 3 4 1 10 2 1 1 4 2 4 7 3 3 6 14 3 3 14 4 3 3 4 1 10 2 1 1 4 2 4 7 3 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 -2 183.1245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.4104 172.2766 175.1503 181.3998 174.5277 170.2033 178.4891 172.7465 177.7781 177.2714 178.4656 180.9887 176.252 174.943 179.169 176.7767 168.7192 177.1611 187.5015 187.675 192.8048 181.2259 190.9434 172.3969 172.062 184.513 191.4476 187.442 179.652 181.8825 171.3827 179.8919 172.3592 173.6899 188.0501 175.6285 170.5681 172.0858 191.7769 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 D137 D138 D139 D140 D141 D142 D143 D144 13 13 43 43 45 45 7 7 43 43 45 45 7 7 13 13 45 45 5 5 27 27 42 42 5 5 8 8 42 42 5 5 8 8 27 27 7 7 7 8 8 8 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 34 27 27 27 28 28 28 26 26 26 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 6 6 6 6 6 6 12 12 12 12 12 12 41 41 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 29 29 29 29 29 29 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 28 28 32 32 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 8 9 8 9 8 9 2 3 2 3 2 3 42 44 42 44 42 44 7 9 7 9 7 9 28 34 28 34 28 34 43 44 43 44 43 44 30 31 39 30 31 39 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 9 31 39 9 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 38 38 19 33 36 19 33 36 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 42 43 42 43 42 43 -112.1098 -14.525 -14.6464 82.9384 93.1444 -169.2708 -8.5582 98.9542 -105.6504 1.8621 145.705 -106.7825 21.3797 -82.5331 146.8262 42.9134 -97.2595 158.8277 -97.0784 158.682 135.8673 31.6277 20.516 -83.7235 -117.5917 141.762 2.0539 -98.5923 106.7223 6.0761 90.3217 -171.6101 -18.3286 79.7396 -130.8814 -32.8132 69.154 -47.0592 -158.2519 168.329 52.1157 -59.077 109.886 -140.0893 -95.1904 14.8343 -5.2978 104.7269 114.0916 17.5196 -96.4039 167.0241 18.6902 -77.8818 -143.8864 -46.4382 104.4672 -158.0846 -19.1287 78.3194 -17.7709 101.2017 -129.9404 81.1337 -159.8937 -31.0358 -67.9752 47.2883 158.1068 -172.4662 -57.2028 53.6158 -21.4 87.8152 15.4602 -92.1464 -7.76 -106.7059 124.9405 99.281 0.3352 -128.0184 43.0556 -55.5585 -171.5574 -159.4658 -37.662 67.1908 19.7407 -100.3618 135.0452 -79.1573 160.7403 36.1473 -54.7652 -159.0726 68.7237 49.5197 -54.7877 173.0086 -92.5505 14.4897 128.5552 -95.9134 28.6404 22.2259 157.7573 -77.6889 -39.3071 60.9551 175.2589 -113.1708 137.0977 -2.3452 116.5374 6.8059 -132.6371 2.8262 -106.9053 113.6518 159.6297 57.6333 -70.4602 -61.7044 -163.7007 68.2058 49.8764 -52.12 179.7866 -55.2643 52.1434 -163.9591 164.6345 -87.9577 55.9397 49.1163 156.524 -59.5785 -49.5269 49.2872 55.3677 154.1818 -172.9628 -74.1486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 525 A 510 A 780 525 1468.3909931048 45 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= 510 RedAO= T EigKep= 8.18D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00091 0.00246 0.00272 0.00307 0.00353 0.00391 0.00443 0.00483 0.00490 0.00537 0.00569 0.00591 0.00750 0.00838 0.01001 0.01082 0.01097 0.01178 0.01337 0.01495 0.01660 0.01741 0.01799 0.01996 0.02073 0.02234 0.02367 0.02490 0.02596 0.02624 0.02839 0.02972 0.03054 0.03307 0.03365 0.03441 0.03537 0.03694 0.03735 0.03890 0.04006 0.04128 0.04190 0.04257 0.04349 0.04352 0.04386 0.04530 0.04594 0.04707 0.04818 0.04944 0.04978 0.05126 0.05200 0.05261 0.05292 0.05377 0.05453 0.05549 0.05609 0.05677 0.05765 0.05845 0.05947 0.05996 0.06063 0.06148 0.06208 0.06322 0.06450 0.06546 0.06594 0.06716 0.06738 0.06817 0.06846 0.07053 0.07200 0.07250 0.07273 0.07381 0.07625 0.07702 0.07753 0.08076 0.08332 0.08414 0.08683 0.08848 0.09228 0.09332 0.09873 0.10521 0.11065 0.11889 0.13338 0.13885 0.35432 0.39959 0.40588 0.41284 0.42877 0.42927 0.44281 0.44798 0.46268 0.46894 0.47568 0.48152 0.48575 0.49555 0.49915 0.50069 0.50371 0.51047 0.51573 0.52203 0.52333 0.52788 0.54535 0.54931 0.55121 0.55191 0.55548 0.56336 0.56704 0.63747 -7.82785524e-06 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 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 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 D137 D138 D139 D140 D141 D142 D143 D144 3.52765 3.43380 1.87031 1.82397 1.86379 3.30549 1.82644 1.82404 1.86885 3.41699 3.48640 1.84716 3.32707 1.85726 3.35847 1.82298 3.45184 3.51710 1.85398 1.84723 1.84954 3.35602 3.46570 1.84919 1.84923 3.25804 3.47634 3.48850 1.84765 1.85130 3.38124 3.43396 1.82315 1.87174 1.85246 1.84981 3.28896 3.46101 1.86227 1.86264 3.25091 3.36940 1.82324 1.87088 3.37435 1.85472 1.86173 3.43195 1.87091 1.82323 1.84967 3.30409 1.85185 2.05608 1.62936 2.11728 1.60123 2.02927 1.85307 1.85079 2.04491 2.08603 1.95640 1.65018 1.83719 1.73810 1.81154 1.70414 1.86046 2.12599 1.63989 2.20418 2.08930 1.41066 1.76832 2.05891 1.81655 1.82851 1.72835 1.67794 1.80277 1.83828 1.89021 2.87542 2.91312 1.81967 1.77843 1.71581 1.43095 2.12085 2.00108 2.09046 1.94065 1.85645 1.82722 1.90210 1.72117 2.92697 2.17035 1.82943 1.85996 1.83140 1.88037 1.87527 2.20054 1.75061 1.65437 1.86168 2.13893 1.78875 1.80154 1.76199 1.73105 1.85490 1.84642 2.38595 1.66733 1.70717 2.23186 1.70680 2.17939 1.85728 1.72857 1.81729 1.75080 3.15663 3.02863 2.97011 3.08054 3.14577 3.02636 3.01493 3.03163 3.02173 3.08343 3.09075 3.13028 3.15533 3.07914 2.99434 3.12097 3.07937 2.93652 3.02464 3.25819 3.36617 3.37745 3.17193 3.31008 2.94716 3.07392 3.22175 3.28931 3.22027 3.13454 3.15613 3.00222 3.11150 2.95289 3.03309 3.28120 3.00723 3.05345 2.96631 3.27718 -1.91015 -0.19677 -0.31322 1.40016 1.59407 -2.97573 -0.50946 1.37413 -2.12856 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-0.00001 0.00007 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00000 -0.00007 -0.00003 -0.00004 0.00002 0.00006 0.00003 -0.00008 -0.00004 0.00004 -0.00008 0.00002 0.00001 -0.00007 -0.00003 -0.00002 0.00002 -0.00002 0.00003 -0.00002 -0.00000 0.00005 0.00011 0.00007 -0.00005 -0.00005 -0.00001 -0.00003 -0.00006 -0.00008 0.00004 0.00001 -0.00011 -0.00020 -0.00010 -0.00018 -0.00010 -0.00018 0.00002 -0.00001 -0.00007 -0.00010 -0.00005 -0.00008 0.00002 0.00001 -0.00005 -0.00006 0.00005 0.00004 0.00003 0.00001 0.00006 0.00004 0.00005 0.00003 -0.00010 -0.00011 -0.00008 -0.00008 -0.00011 -0.00011 0.00017 0.00016 0.00013 0.00011 0.00010 0.00007 0.00015 0.00012 0.00022 0.00020 0.00020 0.00017 0.00001 -0.00000 0.00008 0.00007 0.00003 0.00002 0.00003 0.00009 -0.00000 0.00005 0.00001 0.00006 0.00002 0.00006 0.00009 0.00000 0.00004 0.00007 -0.00006 -0.00004 -0.00006 -0.00006 -0.00004 -0.00006 -0.00008 -0.00006 -0.00029 -0.00030 -0.00010 -0.00005 -0.00006 -0.00009 -0.00004 -0.00006 0.00016 0.00014 0.00020 0.00031 0.00030 0.00033 -0.00009 -0.00011 -0.00007 -0.00004 -0.00006 -0.00002 -0.00002 -0.00003 -0.00013 -0.00001 -0.00001 -0.00012 0.00024 0.00026 -0.00008 -0.00009 -0.00003 -0.00007 -0.00008 -0.00002 -0.00027 -0.00033 -0.00034 -0.00001 -0.00001 -0.00006 0.00004 0.00004 -0.00002 0.00008 0.00008 0.00002 0.00004 0.00004 0.00006 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00000 0.00005 0.00002 0.00004 0.00010 -0.00003 0.00000 0.00005 0.00002 0.00007 -0.00001 0.00005 -0.00002 0.00004 3.52762 3.43381 1.87031 1.82397 1.86378 3.30552 1.82643 1.82404 1.86885 3.41700 3.48642 1.84715 3.32706 1.85725 3.35853 1.82297 3.45183 3.51701 1.85398 1.84722 1.84953 3.35606 3.46576 1.84919 1.84923 3.25805 3.47634 3.48851 1.84766 1.85129 3.38123 3.43407 1.82315 1.87175 1.85245 1.84981 3.28900 3.46102 1.86226 1.86265 3.25091 3.36941 1.82324 1.87088 3.37440 1.85472 1.86173 3.43194 1.87091 1.82323 1.84966 3.30409 1.85184 2.05599 1.62938 2.11734 1.60116 2.02929 1.85311 1.85076 2.04494 2.08606 1.95644 1.65019 1.83710 1.73805 1.81156 1.70411 1.86050 2.12597 1.63987 2.20418 2.08927 1.41066 1.76827 2.05896 1.81654 1.82851 1.72833 1.67796 1.80277 1.83828 1.89023 2.87539 2.91315 1.81969 1.77837 1.71586 1.43091 2.12087 2.00111 2.09050 1.94061 1.85643 1.82720 1.90212 1.72118 2.92693 2.17028 1.82948 1.86003 1.83141 1.88033 1.87526 2.20053 1.75062 1.65432 1.86167 2.13896 1.78879 1.80155 1.76201 1.73098 1.85490 1.84638 2.38601 1.66732 1.70711 2.23190 1.70682 2.17939 1.85726 1.72861 1.81731 1.75079 3.15664 3.02864 2.97010 3.08052 3.14571 3.02635 3.01491 3.03170 3.02170 3.08341 3.09076 3.13026 3.15535 3.07912 2.99433 3.12089 3.07933 2.93648 3.02465 3.25825 3.36621 3.37737 3.17189 3.31012 2.94708 3.07395 3.22175 3.28925 3.22024 3.13452 3.15615 3.00220 3.11153 2.95286 3.03309 3.28125 3.00734 3.05352 2.96626 3.27713 -1.91016 -0.19681 -0.31327 1.40008 1.59411 -2.97572 -0.50957 1.37393 -2.12865 -0.24515 2.28199 -2.11768 0.41568 -1.42288 2.47263 0.63408 -1.75173 2.69290 -1.64869 2.80696 2.32013 0.49259 0.47140 -1.35613 -2.04256 2.42752 0.11089 -1.70222 1.87284 0.05973 1.50381 -3.01685 -0.40374 1.35879 -2.37788 -0.61535 1.26624 -0.82144 -2.78086 3.01570 0.92802 -1.03140 2.26366 -2.08512 -1.18531 0.74910 0.16145 2.09586 1.83845 0.13817 -1.78739 2.79552 0.29781 -1.40247 -2.43528 -0.69171 1.90397 -2.63564 -0.30573 1.43783 -0.31242 1.77381 -2.21452 1.42519 -2.77176 -0.47691 -1.21106 0.87367 2.83083 -3.05346 -0.96873 0.98843 -0.44937 1.53219 0.19904 -1.74451 -0.25052 -1.81365 2.15367 1.65866 0.09554 -2.22033 0.82468 -0.89750 -2.95536 -2.63908 -0.55259 1.25625 0.34034 -1.77088 2.30631 -1.45960 2.71236 0.50636 -0.93961 -2.78584 1.02377 0.90816 -0.93808 2.87154 -1.47344 0.48700 2.20238 -1.76451 0.53443 0.32910 2.64540 -1.33885 -0.89244 0.82999 2.85972 -1.98448 2.38513 -0.08302 1.99037 0.07680 -2.39135 -0.00031 -1.91388 1.90116 2.78472 1.11110 -1.15968 -1.10269 -2.77631 1.23610 0.84769 -0.82593 -3.09671 -0.91528 0.90997 -2.68503 2.91061 -1.54733 1.14086 0.84946 2.67471 -0.92029 -0.85190 0.90675 0.98936 2.74801 -2.86849 -1.10984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000015 0.000553 0.000074 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.128477e-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 R53 1 1 1 1 2 2 3 4 4 4 4 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 7 13 43 45 10 12 12 5 8 27 42 7 8 9 29 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 43 44 1.8668 1.8171 0.9897 0.9652 0.9863 1.7492 0.9665 0.9652 0.989 1.8082 1.8449 0.9775 1.7606 0.9828 1.7772 0.9647 1.8266 1.8612 0.9811 0.9775 0.9787 1.7759 1.834 0.9785 0.9786 1.7241 1.8396 1.846 0.9777 0.9797 1.7893 1.8172 0.9648 0.9905 0.9803 0.9789 1.7404 1.8315 0.9855 0.9857 1.7203 1.783 0.9648 0.99 1.7856 0.9815 0.9852 1.8161 0.99 0.9648 0.9788 1.7484 0.98 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 7 7 7 13 13 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 26 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 42 42 43 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 13 43 45 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 43 44 44 117.8046 93.3554 121.311 91.7435 116.2685 106.1731 106.0423 117.1646 119.5205 112.0932 94.5483 105.2634 99.5857 103.7935 97.6399 106.5963 121.8102 93.9588 126.29 119.7083 80.8251 101.3175 117.9666 104.0809 104.766 99.027 96.139 103.2912 105.3256 108.3011 164.7493 166.9093 104.2595 101.8967 98.3088 81.9872 121.5157 114.6535 119.7746 111.1911 106.3667 104.6918 108.9822 98.6157 167.7028 124.3521 104.8186 106.568 104.9317 107.7371 107.445 126.0816 100.3025 94.7887 106.6662 122.5519 102.4877 103.2207 100.9545 99.1818 106.2782 105.7919 136.7046 95.5308 97.8135 127.8761 97.7924 124.8698 106.4146 99.0398 104.1229 100.3132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 10 1 4 6 1 10 14 10 20 17 4 14 29 26 32 20 29 4 1 35 10 1 4 6 1 10 14 10 20 17 4 14 29 26 32 20 29 4 1 2 7 8 9 13 15 16 21 22 25 27 30 31 34 36 37 39 42 43 44 2 7 8 9 13 15 16 21 22 25 27 30 31 34 36 37 39 42 43 12 6 6 29 12 14 23 20 23 23 26 29 35 32 35 35 38 41 41 41 12 6 6 29 12 14 23 20 23 23 26 29 35 32 35 35 38 41 41 6 14 3 3 14 4 3 3 4 1 10 2 1 1 4 2 4 7 3 3 6 14 3 3 14 4 3 3 4 1 10 2 1 1 4 2 4 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 -2 180.8615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.5277 170.1747 176.5019 180.2391 173.3976 172.7426 173.6997 173.1322 176.6672 177.0867 179.352 180.7874 176.4219 171.5629 178.8182 176.4348 168.2501 173.299 186.6808 192.8675 193.5136 181.7381 189.6536 168.86 176.1229 184.5924 188.4638 184.5079 179.5961 180.833 172.0146 178.2759 169.188 173.7831 187.9989 172.3017 174.9497 169.9571 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 D137 D138 D139 D140 D141 D142 D143 13 13 43 43 45 45 7 7 43 43 45 45 7 7 13 13 45 45 5 5 27 27 42 42 5 5 8 8 42 42 5 5 8 8 27 27 7 7 7 8 8 8 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 34 27 27 27 28 28 28 26 26 26 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 6 6 6 6 6 6 12 12 12 12 12 12 41 41 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 29 29 29 29 29 29 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 28 28 32 32 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 8 9 8 9 8 9 2 3 2 3 2 3 42 44 42 44 42 44 7 9 7 9 7 9 28 34 28 34 28 34 43 44 43 44 43 44 30 31 39 30 31 39 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 9 31 39 9 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 38 38 19 33 36 19 33 36 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 42 43 42 43 42 -109.4437 -11.2743 -17.9459 80.2234 91.3337 -170.4969 -29.1899 78.7317 -121.9574 -14.0358 130.7543 -121.3241 23.8156 -81.5243 141.6752 36.3354 -100.3638 154.2964 -94.4639 160.8267 132.9363 28.2269 27.0066 -77.7028 -117.0316 139.086 6.3501 -97.5323 107.3032 3.4207 86.1678 -172.8466 -23.1279 77.8576 -136.2359 -35.2503 72.5406 -47.0741 -159.339 172.7808 53.1662 -59.0987 129.6897 -119.4755 -67.9258 42.909 9.2393 120.0742 105.3347 7.9168 -102.4141 160.168 17.0614 -80.3565 -139.5332 -39.6372 109.0896 -151.0143 -17.5178 82.3782 -17.9018 101.6289 -126.8879 81.6572 -158.812 -27.3288 -69.3849 50.0602 162.1979 -174.9467 -55.5016 56.6361 -25.742 87.7916 11.4211 -99.9359 -14.348 -103.9116 123.4 95.0398 5.4762 -127.2122 47.2415 -51.4308 -169.3412 -151.2259 -31.6783 71.9587 19.5057 -101.4576 132.146 -83.6267 155.4101 29.0137 -53.8343 -159.6156 58.6654 52.0339 -53.7474 164.5337 -84.4352 27.8882 126.192 -101.0937 30.6226 18.8601 151.5744 -76.7093 -51.1172 47.574 163.8691 -113.7021 136.6584 -4.753 114.0378 4.3983 -137.0131 -0.0222 -109.6617 108.927 159.5506 63.6591 -66.448 -63.1765 -159.068 70.8249 48.5713 -47.3202 -177.4273 -52.44 52.1373 -153.8439 166.7649 -88.6578 65.3609 48.672 153.2493 -52.732 -48.8109 51.9488 56.6865 157.4463 -164.3514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0502222704 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8896,2.5671,.2862;.9666,3.5368,.0517;-.3854,2.8027,-1.4617;-3.4048,-1.3664,.1718;-4.3202,-1.6325,.3236;-2.5451,.4091,2.0734;-2.7421,1.2297,1.5802;-3.1626,-.7768,.9279;-1.5871,.2619,1.9101;1.8724,3.4032,.4184;2.2881,4.2732,.4497;-.5339,3.5338,-.8473;-1.3546,3.283,-.3717;2.4293,1.1338,1.9583;2.2815,1.9709,1.4755;2.9514,.5799,1.3431;2.3838,-2.8362,-.2744;1.8094,-2.9076,.5146;1.7459,-2.7215,-1.0075;2.4881,1.4616,-1.5439;2.3687,2.1908,-.9036;2.9823,.7796,-1.0435;3.6976,-.4841,.049;4.6463,-.6576,.024;3.2505,-1.3592,-.0748;-1.5003,-3.3628,-.2257;-2.1925,-2.6844,-.0782;-.8859,-3.2586,.5292;.0554,-.1296,1.3556;.8677,.3498,1.641;.0246,-.017,.3769;.2667,-2.4481,-2.0776;.1279,-2.8141,-2.9595;-.4427,-2.8248,-1.4989;.0224,.2105,-1.3915;.1561,-.6991,-1.735;.8773,.6829,-1.5205;.4237,-2.7837,1.7182;.2951,-1.803,1.6749;.4296,-3.0168,2.6544;-2.7163,.6574,-1.6489;-3.0271,-.1071,-1.1226;-2.9433,1.9196,-.4604;-1.7398,.5765,-1.6345;-3.6797,3.1178,.2218; 0.2938626 0.2874082 0.1971087 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 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= 510 RedAO= T EigKep= 9.03D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 -6.98537234e-01 -1.06076879e-01 -3.83292310e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 -0.001005427 -0.000211684 -0.002381045 0.000523968 0.000679394 0.000210012 -0.000297570 -0.001595359 0.003044108 -0.001318511 -0.000837375 0.001982237 0.002918004 -0.000629430 -0.000267463 0.001503266 -0.000246157 -0.002212156 0.000210125 0.002805148 0.001632268 0.000057170 0.000565930 -0.000711485 -0.002665911 -0.001129846 -0.000058502 -0.000453674 -0.002361793 -0.001044353 -0.002137452 0.002152208 -0.000224805 -0.001143795 0.002020784 -0.000255036 0.002697304 -0.000273620 -0.001305270 -0.000781315 0.000448271 -0.002858320 -0.000050648 0.002642659 0.001889428 -0.001258875 -0.002257388 0.001747941 -0.002134044 -0.001531815 0.000146461 0.001985155 -0.000019589 -0.002152817 0.002588599 0.000265284 0.002617050 -0.000363224 0.000404988 0.002869505 -0.000012633 0.002408924 -0.001752261 -0.001080462 -0.001956147 -0.001662608 0.000774954 0.002550752 -0.000274364 -0.002874868 -0.000664078 -0.000012717 -0.000141208 -0.000797135 -0.000019472 0.000867784 -0.002250000 0.000987380 0.002050136 0.002262472 -0.000011775 -0.002555846 -0.000120699 -0.002214394 0.001023611 0.000723736 -0.000927913 0.000542957 -0.000381163 -0.000065912 0.000193270 0.000260666 0.001398957 -0.002281220 0.000039630 -0.000540015 0.000423369 -0.001087724 0.002459813 0.000565807 -0.000334483 -0.000211633 0.001483562 0.001539926 0.000074842 -0.000459038 -0.001251882 0.000455044 0.000197558 -0.000198395 -0.000003105 0.000364845 -0.002798049 0.001376685 0.000144983 0.001954185 -0.000209396 0.000025233 -0.000730652 -0.002682022 0.001177127 0.001075893 0.002197199 0.001381205 -0.002180677 -0.001487281 0.000309058 -0.000343197 0.000749412 -0.002899441 -0.000842838 -0.000157220 0.001906113 0.002230326 -0.000135003 0.003044108 0.001493906 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.23005531950 -1147.23005581944 -0.000000499942 -1147.23005582216 -0.000000002725 -1147.23005582418 -0.000000002020 -1147.23005582439 -0.000000000205 -1147.23005582 5 1.143319604091e+03 -5.634787562552e+03 1.882725838163e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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) PT88957.500S Thu Jul 18 16:28:36 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 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 -0.779226 0.438138 0.302078 -0.764706 0.339947 -0.772756 0.378390 0.426235 0.390015 -0.801186 0.339759 -0.695972 0.412518 -0.772872 0.401107 0.384886 -0.699041 0.360777 0.346046 -0.750674 0.379112 0.382860 -0.790078 0.348718 0.425400 -0.743923 0.392911 0.363869 -0.860892 0.458717 0.400535 -0.774491 0.349236 0.404566 -0.866974 0.435871 0.444465 -0.786730 0.436616 0.347932 -0.707003 0.354317 0.430597 0.353666 0.337242 -0.00000 -19.12868 -19.12858 -19.12823 -19.12789 -19.12656 -19.12655 -19.12534 -19.11734 -19.11697 -19.11572 -19.11425 -19.11353 -19.11315 -19.11305 -19.11270 -1.02932 -1.02468 -1.02295 -1.01779 -1.01660 -1.01607 -1.01326 -1.00648 -1.00538 -1.00131 -1.00090 -0.99403 -0.99233 -0.99038 -0.98811 -0.54514 -0.54348 -0.54072 -0.53919 -0.53809 -0.53622 -0.53244 -0.52919 -0.52789 -0.52599 -0.52329 -0.52151 -0.52039 -0.51858 -0.51728 -0.44664 -0.43835 -0.43589 -0.42917 -0.41784 -0.41341 -0.40156 -0.39835 -0.39532 -0.39270 -0.39075 -0.38179 -0.37805 -0.37281 -0.36119 -0.33013 -0.32974 -0.32857 -0.32759 -0.32606 -0.32551 -0.32326 -0.32303 -0.31915 -0.31788 -0.31712 -0.31670 -0.31545 -0.31441 -0.31183 -0.00129 0.02786 0.02886 0.04413 0.05743 0.05927 0.07083 0.07611 0.08413 0.09416 0.09908 0.10701 0.10919 0.11346 0.11607 0.12352 0.12592 0.12839 0.13708 0.14423 0.14774 0.15020 0.15265 0.15743 0.16337 0.16545 0.16782 0.17284 0.18287 0.18742 0.18962 0.19326 0.19797 0.20117 0.20470 0.20721 0.21074 0.21538 0.21988 0.22192 0.22623 0.22873 0.23658 0.24037 0.24281 0.24642 0.24785 0.25223 0.25462 0.25866 0.26455 0.26587 0.27026 0.27077 0.27487 0.27805 0.27921 0.28087 0.28623 0.28824 0.29146 0.29356 0.29716 0.29964 0.30066 0.30151 0.30691 0.30761 0.31296 0.32660 0.33051 0.34190 0.35918 0.36760 0.37437 0.38052 0.39414 0.40382 0.42072 0.43405 0.45252 0.45938 0.47332 0.48298 0.48972 0.50611 0.51361 0.51768 0.52312 0.52957 0.53453 0.54071 0.54397 0.54881 0.55219 0.55927 0.56852 0.57179 0.57301 0.58417 0.58880 0.59966 0.60796 0.61526 0.61810 0.62093 0.62791 0.64597 0.65372 0.66066 0.66598 0.66658 0.67262 0.68429 0.68693 0.69230 0.69906 0.71343 0.73758 0.76110 0.94073 0.94339 0.95311 0.96592 0.97332 0.97947 0.98183 0.99031 1.00077 1.00435 1.01719 1.01799 1.02981 1.03247 1.03839 1.04166 1.04582 1.04969 1.05709 1.06068 1.06282 1.06965 1.06996 1.07819 1.08057 1.08409 1.08874 1.09358 1.10390 1.10453 1.10763 1.11567 1.12109 1.12451 1.12709 1.13277 1.14190 1.14415 1.15544 1.16343 1.17676 1.18374 1.18512 1.22224 1.23427 1.24505 1.26440 1.27036 1.27222 1.27437 1.28344 1.29575 1.30048 1.30457 1.31542 1.31961 1.32182 1.32797 1.33371 1.34825 1.35085 1.35554 1.36142 1.36952 1.38217 1.39108 1.40034 1.41059 1.41952 1.42724 1.43394 1.44263 1.44735 1.44977 1.45780 1.46574 1.47523 1.48224 1.49128 1.49313 1.50960 1.51445 1.52460 1.52924 1.53205 1.54755 1.55908 1.57554 1.57740 1.58271 1.59495 1.60114 1.61568 1.62146 1.63898 1.64354 1.64974 1.65604 1.66492 1.68028 1.69749 1.70509 1.71939 1.72372 1.73336 1.73495 1.74679 1.75730 1.75955 1.76731 1.78146 1.78660 1.79797 1.81462 1.82126 1.82770 1.83708 1.85959 1.87303 1.88582 2.03152 2.03915 2.04394 2.04794 2.06465 2.06536 2.09427 2.17533 2.20957 2.24236 2.25250 2.27380 2.28723 2.29866 2.30892 2.32660 2.33371 2.34702 2.35769 2.36176 2.37315 2.38968 2.39566 2.40745 2.41801 2.44366 2.44739 2.46996 2.48798 2.50131 2.55138 2.55300 2.56229 2.57500 2.57919 2.58464 2.61342 2.68019 2.68788 2.69830 2.70895 2.71576 2.72102 2.73559 2.74258 2.75200 2.75271 2.76593 2.77099 2.78181 2.78809 2.81121 2.81988 2.82470 2.85221 2.85657 2.86147 2.89258 2.93136 2.95771 3.06300 3.07691 3.08103 3.08169 3.08704 3.09384 3.09667 3.09811 3.10436 3.10938 3.11402 3.11887 3.12366 3.12755 3.13142 3.14181 3.14408 3.14623 3.15203 3.15450 3.16042 3.16335 3.18041 3.18749 3.19164 3.19879 3.20335 3.20432 3.21303 3.22229 3.29266 3.30722 3.30992 3.31113 3.31760 3.31959 3.32504 3.33040 3.34394 3.35464 3.35855 3.37140 3.38046 3.38702 3.39403 3.69073 3.69847 3.70348 3.71560 3.71848 3.72143 3.72727 3.74216 3.75156 3.75307 3.75971 3.76273 3.77085 3.78901 3.80743 3.91367 3.91690 3.92006 3.92265 3.93023 3.93249 3.94016 3.94277 3.95107 3.95894 3.96109 3.96831 3.96990 3.99266 4.02442 5.00628 5.01737 5.01993 5.02469 5.02895 5.03751 5.04131 5.04830 5.05759 5.06062 5.06751 5.07987 5.08452 5.14216 5.18759 5.37518 5.40746 5.40797 5.42093 5.43116 5.44519 5.45021 5.45431 5.46192 5.47451 5.48378 5.52085 5.53064 5.53865 5.57173 5.65426 5.66521 5.66967 5.67408 5.67520 5.68130 5.68284 5.69115 5.70657 5.71645 5.73074 5.74972 5.77243 5.79453 5.80956 49.88687 49.89281 49.90235 49.91177 49.91393 49.92021 49.92637 49.93132 49.93852 49.94758 49.95314 49.96221 49.96490 49.97792 50.00021 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 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 -0.755475 0.416681 0.312275 -0.751080 0.342539 -0.768900 0.378464 0.406716 0.386406 -0.786674 0.352668 -0.690582 0.399237 -0.790262 0.405157 0.393392 -0.710622 0.358935 0.358204 -0.750163 0.368669 0.384113 -0.781493 0.353656 0.411663 -0.743402 0.387112 0.367413 -0.838506 0.447474 0.409209 -0.759268 0.355087 0.388654 -0.873914 0.435038 0.434175 -0.774422 0.415253 0.354226 -0.732112 0.370582 0.405020 0.367724 0.341132 -0.00000 -4.79120850e-01 3.61138711e-01 -1.99405127e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2178 0.9179 -0.5068 1.6070 -83.3729 -103.5689 -114.2966 0.5222 -0.4671 0.6207 17.0399 -3.1561 -13.8838 0.5222 -0.4671 0.6207 -42.4506 113.5903 -28.1581 -2.0386 31.9520 12.6603 7.8114 -80.7152 27.4861 -1.5966 -2109.8605 -3055.7088 -1146.7944 -35.7923 -44.7248 108.3125 70.1521 9.4382 9.2796 -863.9239 -928.5728 -574.2186 1.0540 16.7798 -35.8940 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2300558 6.201E-9 4.044E-5 12.4027554,-2.0724925,-10.3302629,2.0358857,-0.0596156,0.4389726 C01 [X(H30O15)] 0.4149885 0.407838 0.2473723 -0.000016762 0.000002212 -0.000053674 0.000054332 0.000044352 -0.000050764 0.000047541 -0.000044502 0.000069201 0.000044379 -0.000020893 0.000008967 0.000012116 0.000000655 0.000008643 0.000061534 -0.000033393 -0.000040777 -0.000034012 0.000026834 0.000003261 -0.000032264 -0.000030705 -0.000012579 -0.000070079 -0.000041005 0.000018646 -0.000060987 -0.000023374 0.000022543 0.000019766 0.000027135 0.000008730 -0.000080119 0.000000953 -0.000029114 -0.000000535 0.000012617 -0.000016234 0.000029804 -0.000015914 -0.000020143 0.000015084 0.000026878 0.000024638 -0.000012929 -0.000035441 0.000028928 -0.000000898 0.000088220 -0.000001346 0.000018008 0.000022608 -0.000005593 0.000036724 -0.000189759 0.000026891 0.000005941 0.000126810 0.000018985 -0.000027139 -0.000082425 0.000066434 -0.000020643 -0.000059915 -0.000048665 0.000067513 0.000079310 0.000015305 0.000000320 -0.000020611 0.000029298 -0.000045836 0.000021995 -0.000024171 -0.000008333 -0.000035653 -0.000005099 0.000016697 0.000051784 -0.000012785 -0.000039322 0.000010956 -0.000010987 0.000036924 0.000075356 0.000068677 -0.000046234 -0.000042502 0.000020655 -0.000032718 0.000043081 -0.000055673 0.000022428 0.000057512 0.000045710 -0.000021759 -0.000001615 -0.000003612 -0.000020314 0.000007895 -0.000028272 0.000008020 0.000001577 0.000029953 -0.000023175 -0.000003603 -0.000014977 0.000063630 -0.000044744 -0.000012552 -0.000066482 -0.000006176 -0.000026438 0.000050341 0.000010139 -0.000039863 -0.000009031 -0.000018733 -0.000002176 -0.000018249 0.000039553 0.000022549 -0.000001286 0.000029343 -0.000042043 0.000057881 -0.000036097 0.000010098 0.000007442 -0.000024052 -0.000006949 0.000012683 0.000003334 0.000016376 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.438,3.0108,.0526;-1.5238,3.3178,.3284;-.0697,2.6408,1.7721;3.5794,-.7764,-.2707;4.5255,-.8736,-.4358;2.4432,1.0449,-1.9734;2.5061,1.8244,-1.3871;3.2447,-.1504,-.9592;1.5216,.7286,-1.8446;-2.3967,3.084,-.0668;-2.9469,3.8741,-.0065;-.0414,3.4518,1.2472;.8084,3.3917,.7606;-2.5828,.9466,-1.8635;-2.5712,1.7355,-1.2865;-3.0084,.2494,-1.3243;-1.8969,-3.1946,-.0949;-1.3193,-3.0822,-.8768;-1.2849,-3.0642,.6575;-2.6899,.8568,1.6517;-2.6901,1.6643,1.1004;-3.0684,.1665,1.0686;-3.5723,-1.0615,-.1724;-4.4807,-1.3862,-.1837;-2.9901,-1.8622,-.1407;2.0214,-3.084,-.1354;2.5952,-2.2913,-.1929;1.3974,-2.9936,-.8842;-.0359,.0184,-1.3668;-.9151,.3913,-1.61;-.0226,.0215,-.3812;.1321,-2.6822,1.7773;.329,-3.1201,2.6142;.8923,-2.8718,1.172;-.0552,.0421,1.4014;-.0405,-.9105,1.6372;-.9748,.3537,1.5682;.0272,-2.601,-2.0343;-.0037,-1.6239,-1.8778;.0578,-2.7232,-2.9908;2.5762,.8888,1.7554;3.0053,.2493,1.1513;2.5959,2.2989,.7218;1.6254,.6549,1.7149;3.1292,3.6697,.1927; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF2 water EM64L-G16RevC.01 129 C1[X(H30O15)] 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.438,3.0108,.0526;-1.5238,3.3178,.3284;-.0697,2.6408,1.7721;3.5794,-.7764,-.2707;4.5255,-.8736,-.4358;2.4432,1.0449,-1.9734;2.5061,1.8244,-1.3871;3.2447,-.1504,-.9592;1.5216,.7286,-1.8446;-2.3967,3.084,-.0668;-2.9469,3.8741,-.0065;-.0414,3.4518,1.2472;.8084,3.3917,.7606;-2.5828,.9466,-1.8635;-2.5712,1.7355,-1.2865;-3.0084,.2494,-1.3243;-1.8969,-3.1946,-.0949;-1.3193,-3.0822,-.8768;-1.2849,-3.0642,.6575;-2.6899,.8568,1.6517;-2.6901,1.6643,1.1004;-3.0684,.1665,1.0686;-3.5723,-1.0615,-.1724;-4.4807,-1.3862,-.1837;-2.9901,-1.8622,-.1407;2.0214,-3.084,-.1354;2.5952,-2.2913,-.1929;1.3974,-2.9936,-.8842;-.0359,.0184,-1.3668;-.9151,.3913,-1.61;-.0226,.0215,-.3812;.1321,-2.6822,1.7773;.329,-3.1201,2.6142;.8923,-2.8718,1.172;-.0552,.0421,1.4014;-.0405,-.9105,1.6372;-.9748,.3537,1.5682;.0272,-2.601,-2.0343;-.0037,-1.6239,-1.8778;.0578,-2.7232,-2.9908;2.5762,.8888,1.7554;3.0053,.2493,1.1513;2.5959,2.2989,.7218;1.6254,.6549,1.7149;3.1292,3.6697,.1927; Optimization 15-agua/ CONF2 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF2/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 R53 1 1 1 1 2 2 3 4 4 4 4 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 7 13 43 45 10 12 12 5 8 27 42 7 8 9 29 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 43 44 1.8668 1.8171 0.9897 0.9652 0.9863 1.7492 0.9665 0.9652 0.989 1.8082 1.8449 0.9775 1.7606 0.9828 1.7772 0.9647 1.8266 1.8612 0.9811 0.9775 0.9787 1.7759 1.834 0.9785 0.9786 1.7241 1.8396 1.846 0.9777 0.9797 1.7893 1.8172 0.9648 0.9905 0.9803 0.9789 1.7404 1.8315 0.9855 0.9857 1.7203 1.783 0.9648 0.99 1.7856 0.9815 0.9852 1.8161 0.99 0.9648 0.9788 1.7484 0.98 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 7 7 7 13 13 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 26 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 42 42 43 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 13 43 45 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 43 44 44 117.8046 93.3554 121.311 91.7435 116.2685 106.1731 106.0423 117.1646 119.5205 112.0932 94.5483 105.2634 99.5857 103.7935 97.6399 106.5963 121.8102 93.9588 126.29 119.7083 80.8251 101.3175 117.9666 104.0809 104.766 99.027 96.139 103.2912 105.3256 108.3011 164.7493 166.9093 104.2595 101.8967 98.3088 81.9872 121.5157 114.6535 119.7746 111.1911 106.3667 104.6918 108.9822 98.6157 167.7028 124.3521 104.8186 106.568 104.9317 107.7371 107.445 126.0816 100.3025 94.7887 106.6662 122.5519 102.4877 103.2207 100.9545 99.1818 106.2782 105.7919 136.7046 95.5308 97.8135 127.8761 97.7924 124.8698 106.4146 99.0398 104.1229 100.3132 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 10 1 4 6 1 10 14 10 20 17 4 14 29 26 32 20 29 4 1 35 10 1 4 6 1 10 14 10 20 17 4 14 29 26 32 20 29 4 1 35 2 7 8 9 13 15 16 21 22 25 27 30 31 34 36 37 39 42 43 44 2 7 8 9 13 15 16 21 22 25 27 30 31 34 36 37 39 42 43 44 12 6 6 29 12 14 23 20 23 23 26 29 35 32 35 35 38 41 41 41 12 6 6 29 12 14 23 20 23 23 26 29 35 32 35 35 38 41 41 41 6 14 3 3 14 4 3 3 4 1 10 2 1 1 4 2 4 7 3 3 6 14 3 3 14 4 3 3 4 1 10 2 1 1 4 2 4 7 3 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 -2 180.8615 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.5277 170.1747 176.5019 180.2391 173.3976 172.7426 173.6997 173.1322 176.6672 177.0867 179.352 180.7874 176.4219 171.5629 178.8182 176.4348 168.2501 173.299 186.6808 192.8675 193.5136 181.7381 189.6536 168.86 176.1229 184.5924 188.4638 184.5079 179.5961 180.833 172.0146 178.2759 169.188 173.7831 187.9989 172.3017 174.9497 169.9571 187.7684 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 D137 D138 D139 D140 D141 D142 D143 D144 13 13 43 43 45 45 7 7 43 43 45 45 7 7 13 13 45 45 5 5 27 27 42 42 5 5 8 8 42 42 5 5 8 8 27 27 7 7 7 8 8 8 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 34 27 27 27 28 28 28 26 26 26 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 6 6 6 6 6 6 12 12 12 12 12 12 41 41 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 29 29 29 29 29 29 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 28 28 32 32 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 8 9 8 9 8 9 2 3 2 3 2 3 42 44 42 44 42 44 7 9 7 9 7 9 28 34 28 34 28 34 43 44 43 44 43 44 30 31 39 30 31 39 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 9 31 39 9 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 38 38 19 33 36 19 33 36 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 42 43 42 43 42 43 -109.4437 -11.2743 -17.9459 80.2234 91.3337 -170.4969 -29.1899 78.7317 -121.9574 -14.0358 130.7543 -121.3241 23.8156 -81.5243 141.6752 36.3354 -100.3638 154.2964 -94.4639 160.8267 132.9363 28.2269 27.0066 -77.7028 -117.0316 139.086 6.3501 -97.5323 107.3032 3.4207 86.1678 -172.8466 -23.1279 77.8576 -136.2359 -35.2503 72.5406 -47.0741 -159.339 172.7808 53.1662 -59.0987 129.6897 -119.4755 -67.9258 42.909 9.2393 120.0742 105.3347 7.9168 -102.4141 160.168 17.0614 -80.3565 -139.5332 -39.6372 109.0896 -151.0143 -17.5178 82.3782 -17.9018 101.6289 -126.8879 81.6572 -158.812 -27.3288 -69.3849 50.0602 162.1979 -174.9467 -55.5016 56.6361 -25.742 87.7916 11.4211 -99.9359 -14.348 -103.9116 123.4 95.0398 5.4762 -127.2122 47.2415 -51.4308 -169.3412 -151.2259 -31.6783 71.9587 19.5057 -101.4576 132.146 -83.6267 155.4101 29.0137 -53.8343 -159.6156 58.6654 52.0339 -53.7474 164.5337 -84.4352 27.8882 126.192 -101.0937 30.6226 18.8601 151.5744 -76.7093 -51.1172 47.574 163.8691 -113.7021 136.6584 -4.753 114.0378 4.3983 -137.0131 -0.0222 -109.6617 108.927 159.5506 63.6591 -66.448 -63.1765 -159.068 70.8249 48.5713 -47.3202 -177.4273 -52.44 52.1373 -153.8439 166.7649 -88.6578 65.3609 48.672 153.2493 -52.732 -48.8109 51.9488 56.6865 157.4463 -164.3514 -63.5916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00019 0.00028 0.00061 0.00081 0.00088 0.00104 0.00107 0.00123 0.00129 0.00141 0.00161 0.00184 0.00202 0.00226 0.00252 0.00256 0.00275 0.00287 0.00319 0.00338 0.00363 0.00375 0.00393 0.00404 0.00435 0.00458 0.00495 0.00507 0.00523 0.00529 0.00551 0.00593 0.00601 0.00630 0.00642 0.00683 0.00708 0.00722 0.00746 0.00778 0.00786 0.00819 0.00852 0.00868 0.00887 0.00919 0.00928 0.00941 0.00960 0.00980 0.01005 0.01023 0.01043 0.01079 0.01113 0.01148 0.01166 0.01178 0.01217 0.01247 0.01275 0.01282 0.01309 0.01350 0.01358 0.01360 0.01450 0.01478 0.01513 0.01520 0.01570 0.01581 0.01637 0.01650 0.01672 0.01710 0.01767 0.01802 0.01849 0.01951 0.02025 0.02042 0.02211 0.03363 0.03494 0.03569 0.03993 0.04209 0.04289 0.04328 0.04421 0.04484 0.04573 0.04711 0.04752 0.04922 0.05475 0.05998 0.29965 0.33314 0.34349 0.35311 0.36014 0.38160 0.38835 0.39935 0.40962 0.41316 0.41817 0.42284 0.42852 0.43315 0.44312 0.44857 0.44973 0.45642 0.45920 0.45989 0.46306 0.46790 0.47340 0.52121 0.52635 0.52696 0.52777 0.52789 0.52829 0.52845 Angle between quadratic step and forces= 72.47 degrees. 1 2 3 0.00780874 0.00005599 0.00000006 0.00014775 0.00002963 0.00002963 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 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 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 D137 D138 D139 D140 D141 D142 D143 D144 3.52765 3.43380 1.87031 1.82397 1.86379 3.30549 1.82644 1.82404 1.86885 3.41699 3.48640 1.84716 3.32707 1.85726 3.35847 1.82298 3.45184 3.51710 1.85398 1.84723 1.84954 3.35602 3.46570 1.84919 1.84923 3.25804 3.47634 3.48850 1.84765 1.85130 3.38124 3.43396 1.82315 1.87174 1.85246 1.84981 3.28896 3.46101 1.86227 1.86264 3.25091 3.36940 1.82324 1.87088 3.37435 1.85472 1.86173 3.43195 1.87091 1.82323 1.84967 3.30409 1.85185 2.05608 1.62936 2.11728 1.60123 2.02927 1.85307 1.85079 2.04491 2.08603 1.95640 1.65018 1.83719 1.73810 1.81154 1.70414 1.86046 2.12599 1.63989 2.20418 2.08930 1.41066 1.76832 2.05891 1.81655 1.82851 1.72835 1.67794 1.80277 1.83828 1.89021 2.87542 2.91312 1.81967 1.77843 1.71581 1.43095 2.12085 2.00108 2.09046 1.94065 1.85645 1.82722 1.90210 1.72117 2.92697 2.17035 1.82943 1.85996 1.83140 1.88037 1.87527 2.20054 1.75061 1.65437 1.86168 2.13893 1.78875 1.80154 1.76199 1.73105 1.85490 1.84642 2.38595 1.66733 1.70717 2.23186 1.70680 2.17939 1.85728 1.72857 1.81729 1.75080 3.15663 3.02863 2.97011 3.08054 3.14577 3.02636 3.01493 3.03163 3.02173 3.08343 3.09075 3.13028 3.15533 3.07914 2.99434 3.12097 3.07937 2.93652 3.02464 3.25819 3.36617 3.37745 3.17193 3.31008 2.94716 3.07392 3.22175 3.28931 3.22027 3.13454 3.15613 3.00222 3.11150 2.95289 3.03309 3.28120 3.00723 3.05345 2.96631 3.27718 -1.91015 -0.19677 -0.31322 1.40016 1.59407 -2.97573 -0.50946 1.37413 -2.12856 -0.24497 2.28209 -2.11750 0.41566 -1.42287 2.47270 0.63417 -1.75168 2.69298 -1.64871 2.80696 2.32018 0.49265 0.47135 -1.35617 -2.04259 2.42751 0.11083 -1.70226 1.87279 0.05970 1.50391 -3.01674 -0.40366 1.35887 -2.37776 -0.61523 1.26607 -0.82160 -2.78099 3.01559 0.92792 -1.03147 2.26351 -2.08524 -1.18553 0.74890 0.16126 2.09569 1.83844 0.13817 -1.78746 2.79546 0.29778 -1.40249 -2.43531 -0.69180 1.90397 -2.63570 -0.30574 1.43777 -0.31245 1.77376 -2.21461 1.42519 -2.77179 -0.47698 -1.21100 0.87371 2.83089 -3.05340 -0.96869 0.98849 -0.44928 1.53225 0.19934 -1.74421 -0.25042 -1.81360 2.15374 1.65876 0.09558 -2.22027 0.82452 -0.89764 -2.95556 -2.63939 -0.55289 1.25592 0.34044 -1.77077 2.30638 -1.45956 2.71242 0.50638 -0.93959 -2.78582 1.02391 0.90816 -0.93807 2.87165 -1.47367 0.48674 2.20247 -1.76442 0.53447 0.32917 2.64547 -1.33883 -0.89216 0.83032 2.86006 -1.98448 2.38514 -0.08296 1.99033 0.07676 -2.39133 -0.00039 -1.91396 1.90113 2.78468 1.11106 -1.15974 -1.10264 -2.77626 1.23613 0.84773 -0.82589 -3.09669 -0.91525 0.90997 -2.68508 2.91060 -1.54737 1.14076 0.84949 2.67470 -0.92035 -0.85191 0.90668 0.98937 2.74796 -2.86847 -1.10988 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00007 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00004 -0.00004 0.00001 -0.00001 0.00003 0.00003 0.00002 -0.00000 -0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00007 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2.83580 -3.06537 -0.96626 0.99348 -0.45707 1.52485 0.26036 -1.68331 -0.23795 -1.80654 2.16290 1.67211 0.10352 -2.21021 0.82633 -0.89487 -2.95792 -2.69734 -0.61954 1.18897 0.34227 -1.76921 2.30692 -1.45948 2.71222 0.50517 -0.93670 -2.78326 1.02030 0.91037 -0.93619 2.86737 -1.48022 0.47933 2.21507 -1.75961 0.53830 0.34063 2.64913 -1.33614 -0.88845 0.83659 2.86776 -1.97330 2.39676 -0.06608 1.98497 0.07185 -2.39099 -0.00336 -1.91649 1.90386 2.78292 1.11573 -1.15804 -1.10428 -2.77147 1.23794 0.84574 -0.82145 -3.09523 -0.90905 0.91595 -2.67743 2.91005 -1.54814 1.14167 0.84964 2.67465 -0.91873 -0.86292 0.89508 0.97933 2.73733 -2.87285 -1.11485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000015 0.035374 0.007820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.737862e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1461.5474970194 45 45 45 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) -0.0499426244 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.983244 0.000000 3.062996 2.158091 0.000000 3.968689 6.570027 5.400580 0.000000 4.436694 7.399043 6.191976 0.965242 0.000000 2.823052 5.118764 4.784378 2.739993 3.221921 0.000000 1.866754 4.627463 4.157093 3.026996 3.501690 0.977473 0.000000 3.415767 6.035347 5.122077 0.988954 1.561190 1.760611 2.151362 0.000000 3.106090 4.549821 4.389703 2.996188 3.684449 0.982822 1.542559 2.127388 0.000000 4.836695 0.986273 2.998866 7.117508 7.982177 5.587267 5.231353 6.563787 4.905277 0.000000 5.454011 1.564240 3.600460 8.018162 8.863502 6.397394 5.986897 7.445856 5.765489 0.964678 0.000000 2.787245 1.749191 0.966509 5.769933 6.511309 4.726352 4.009638 5.351829 4.406584 2.721976 3.192526 0.000000 1.817087 2.373134 1.535598 5.110322 5.782745 3.956643 3.154532 4.630285 3.793190 3.324482 3.863180 0.981086 0.000000 5.756820 3.398358 4.733298 6.593890 7.475258 5.028157 5.186017 5.998458 4.110242 2.798492 3.485897 4.734052 4.936146 0.000000 5.339585 2.491696 4.053669 6.721010 7.608795 5.108085 5.079052 6.122788 4.251611 1.826633 2.520533 3.970492 4.284338 0.977510 0.000000 6.259696 3.788198 4.893080 6.749943 7.668744 5.547387 5.735331 6.276500 4.584862 3.160777 3.857283 5.066600 5.365534 0.978735 1.549558 0.000000 7.570916 6.536795 6.393383 5.988976 6.837365 6.351163 6.800409 6.037370 5.489830 6.298536 7.146778 7.029774 7.171424 4.554957 5.116691 3.822020 0.000000 7.218383 6.515742 6.428878 5.448025 6.263667 5.691323 6.242475 5.425156 4.850687 6.311864 7.197011 6.988351 7.008540 4.336066 4.994588 3.762068 0.978549 0.000000 7.150567 6.394957 5.938468 5.454972 6.305098 6.140372 6.515351 5.623270 5.340579 6.289780 7.165396 6.659702 6.787551 4.911853 5.335815 4.228204 0.978571 1.534749 0.000000 5.787158 3.027732 3.172116 6.757744 7.707972 6.286851 6.096554 6.561276 5.475108 2.828340 3.452438 3.729842 4.411068 3.517943 3.069036 3.053939 4.482546 4.877259 4.282141 0.000000 5.404411 2.165673 2.875968 6.866144 7.801595 6.015153 5.763083 6.538869 5.223676 1.861169 2.484779 3.198751 3.916477 3.051441 2.390896 2.825280 5.066243 5.321464 4.952734 0.977736 0.000000 6.280327 3.586704 3.950851 6.846675 7.811043 6.356346 6.313019 6.638397 5.465454 3.201927 3.862206 4.470751 5.052384 3.072747 2.873275 2.395092 3.744781 4.171157 3.713160 0.979664 1.545177 0.000000 7.263456 4.860644 5.454946 7.158089 8.104247 6.623178 6.837468 6.922508 5.652308 4.310335 4.977844 5.903586 6.316060 2.805622 3.172870 1.833968 2.713484 3.107345 3.151442 2.790323 3.135050 1.817175 0.000000 8.201099 5.579779 6.284860 8.083644 9.024292 7.553370 7.782789 7.862001 6.577131 4.933601 5.482255 6.720233 7.189976 3.444675 3.822045 2.478713 3.155028 3.653958 3.706262 3.406934 3.763161 2.444197 0.964769 0.000000 7.297044 5.403942 5.697743 6.659881 7.586032 6.428814 6.734391 6.517112 5.474511 4.982245 5.738012 6.233712 6.545563 3.320086 3.798928 2.420731 1.724081 2.195867 2.233744 3.270458 3.750562 2.363139 0.990483 1.565367 0.000000 6.111874 7.332576 6.386198 2.787584 3.353630 4.539133 5.088603 3.283498 4.207964 7.587382 8.550758 6.991601 6.648935 6.358498 6.756057 6.150068 3.919976 3.421894 3.400030 6.396808 6.802293 6.158030 5.948172 6.720230 5.158216 0.000000 5.310109 6.978608 5.940394 1.808192 2.407263 3.784653 4.286392 2.364897 3.605663 7.336870 8.292333 6.481411 6.033112 6.331458 6.641040 6.255867 4.583034 4.051712 4.046683 6.422261 6.727122 6.301540 6.288980 7.133592 5.602000 0.980278 0.000000 6.165439 7.059571 6.399503 3.170708 3.805339 4.311521 4.969414 3.391481 3.846085 7.211126 8.173630 6.939386 6.619954 5.685595 6.186743 5.488292 3.393398 2.718074 3.094518 6.161286 6.507045 5.808865 5.379318 6.133992 4.591543 0.978879 1.551091 0.000000 4.133891 3.996694 4.090283 3.860572 4.740132 2.750913 3.118313 3.310179 1.777223 4.081803 5.019025 4.315160 4.076495 2.755895 3.063077 2.981720 3.924781 3.391300 3.893565 4.105750 3.979986 3.892187 3.885717 4.809239 3.710355 3.920926 3.692683 3.370367 0.000000 4.568265 3.562655 4.148922 4.833033 5.707770 3.440516 3.715919 4.245126 2.471077 3.439095 4.339293 4.277059 4.194387 1.775929 2.157361 2.117454 4.014699 3.572994 4.149528 3.742312 3.480984 3.444184 3.352346 4.231734 3.397416 4.782778 4.639736 4.163149 0.985470 0.000000 3.895938 3.690918 3.391074 3.691020 4.635649 3.108447 3.264426 3.322509 2.241901 3.887692 4.851237 3.797179 3.654106 3.099641 3.201982 3.139459 3.733355 3.400005 3.491947 3.456081 3.465439 3.376392 3.717115 4.679264 3.523065 3.725904 3.498251 3.370473 0.985668 1.563093 0.000000 6.379812 6.390804 5.326812 4.439634 5.241249 5.770642 5.996568 4.856661 5.165548 6.560920 7.459763 6.159321 6.195448 5.813352 6.017613 5.298802 2.807937 3.051357 1.846035 4.528183 5.226447 4.342950 4.488968 5.177213 3.754939 2.718280 3.178275 2.963318 4.148147 4.692266 3.463156 0.000000 6.971156 7.078455 5.835673 4.937690 5.653310 6.546987 6.722940 5.485438 6.009655 7.287542 8.155866 6.722733 6.787385 6.713170 6.870495 6.164686 3.507055 3.860748 2.537050 5.084859 5.856366 4.973230 5.217558 5.828199 4.493144 3.228904 3.701705 3.660081 5.082489 5.632206 4.354975 0.964818 0.000000 6.184424 6.697825 5.627943 3.700379 4.447271 5.257320 5.586383 4.181187 4.739096 6.915494 7.850833 6.392578 6.277549 5.989233 6.266376 5.584676 3.080336 3.022032 2.245379 5.192736 5.780562 4.992920 5.001692 5.737054 4.220807 1.740444 2.258318 2.120800 3.957323 4.653403 3.408931 0.990028 1.568095 0.000000 4.104652 3.746795 2.624986 4.083694 5.019600 4.317033 4.184771 4.061898 3.673454 4.109921 5.002828 3.413172 3.517965 4.226890 4.052483 4.024114 4.013314 4.068086 3.422656 2.769080 3.108814 3.034084 4.008085 4.913035 3.823344 4.055404 3.874468 4.068064 2.768334 3.151171 1.783010 2.756539 3.408517 3.072667 0.000000 4.902053 4.668196 3.553935 4.094118 5.014638 4.798803 4.807375 4.255776 4.153288 4.940818 5.834510 4.379677 4.471895 4.708212 4.685506 4.350185 3.415146 3.559723 2.673327 3.184793 3.733401 3.263688 3.971284 4.822621 3.573066 3.480980 3.493256 3.572645 3.144312 3.606098 2.223257 1.785628 2.444034 2.221066 0.981477 0.000000 4.583037 3.259543 2.468075 5.039843 5.981256 4.970266 4.797225 4.944335 4.245021 3.485656 4.331526 3.251511 3.614065 3.835904 3.550690 3.537360 4.025730 4.231114 3.550720 1.789278 2.208793 2.160525 3.432146 4.288148 3.448493 4.867962 4.779427 4.779724 3.099703 3.179021 2.194839 3.238209 3.855016 3.747925 0.985184 1.573516 0.000000 6.454416 6.559015 6.478755 4.365540 5.076836 4.374168 5.113554 4.184998 3.654520 6.485828 7.408401 6.885415 6.658426 4.407578 5.110412 4.224173 2.795564 1.839600 3.030089 5.738035 5.950011 5.183626 4.335068 5.022055 3.637987 2.795690 3.175155 1.831486 2.703894 3.165743 3.100465 3.813908 4.687128 3.331971 4.335528 4.042535 4.765760 0.000000 5.582872 5.621314 5.613716 4.017404 4.812025 3.621937 4.293080 3.683358 2.803859 5.583118 6.510985 5.960666 5.725142 3.641401 4.269396 3.583877 3.038074 2.204431 3.184908 5.082028 5.186427 4.613032 3.995005 4.792751 3.463071 3.044437 3.168381 2.196866 1.720309 2.227907 2.224339 3.807703 4.746341 3.414886 3.678529 3.586868 4.090163 0.990043 0.000000 6.914170 7.071939 7.174500 4.857028 5.468962 4.574176 5.408004 4.572006 3.920566 6.949669 7.839543 7.490005 7.213068 4.659473 5.449416 4.584214 3.525503 2.548405 3.902460 6.474455 6.598388 5.882406 4.886948 5.501375 4.260713 3.484165 3.801783 2.511111 3.187880 3.543031 3.788123 4.768913 5.625648 4.248265 5.191449 4.971312 5.596287 0.964811 1.565534 0.000000 2.724221 4.974593 3.173352 2.807932 3.421517 3.734435 3.279510 2.982570 3.754730 5.733141 6.520822 3.698497 3.221630 6.301995 6.038657 6.409399 6.332874 6.153978 5.633743 5.267163 5.363203 5.731911 6.732295 7.663916 6.492012 4.434597 3.729500 4.840396 4.162745 4.874660 3.474303 4.327361 4.675294 4.161479 2.786818 3.177787 3.595946 5.747846 5.115594 6.474167 0.000000 3.025675 5.532302 3.944637 1.844925 2.467867 3.273028 3.028748 2.161284 3.377394 6.221045 7.064649 4.421269 3.854029 6.387714 6.264929 6.503329 6.119209 5.823585 5.443253 5.749338 5.868791 6.074893 6.836358 7.778065 6.486345 3.706009 2.903403 4.152689 3.955150 4.797367 3.401300 4.152258 4.544863 3.769198 3.077739 3.295200 4.003294 5.209770 4.662449 5.889024 0.978803 0.000000 0.989727 4.262088 2.885378 3.377891 3.889436 2.976624 2.163470 3.040678 3.194826 5.115136 5.808197 2.925847 2.095424 5.944103 5.572239 6.308350 7.143553 6.844020 6.620233 5.557320 5.337401 6.062361 7.080906 8.029901 7.018696 5.480912 4.680478 5.659157 4.060729 4.626413 3.641412 5.656517 6.171345 5.462729 3.547318 4.253103 4.153356 6.180938 5.376288 6.741439 1.748447 2.133755 0.000000 2.995605 4.350998 2.611527 3.132042 3.920735 3.797978 3.430098 3.228247 3.561835 5.025175 5.850869 3.289289 3.011309 5.531679 5.271394 5.556353 5.522699 5.417930 4.839373 4.320450 4.474363 4.763211 5.790006 6.712361 5.575106 4.190430 3.641508 4.485379 3.558360 4.192699 2.740584 3.656544 4.091445 3.642797 1.816112 2.287299 2.621701 5.216506 4.555723 6.001064 0.979956 1.544815 2.151947 0.000000 0.965204 4.668312 3.712963 4.492823 4.794323 3.471683 2.507811 3.991627 3.922444 5.562923 6.082881 3.348457 2.405382 6.653655 6.198694 7.188176 8.512465 8.156033 8.065057 6.625889 6.221699 7.172877 8.211468 9.144147 8.255820 6.851785 5.997281 6.968356 5.077598 5.509468 4.855157 7.200023 7.733408 6.982406 4.976014 5.754267 5.452590 7.341948 6.490321 7.774133 3.237447 3.554305 1.563122 3.696935 0.000000 H30O15 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8896,2.5671,.2862;.9666,3.5368,.0517;-.3854,2.8027,-1.4617;-3.4048,-1.3664,.1718;-4.3202,-1.6325,.3236;-2.5451,.4091,2.0734;-2.7421,1.2297,1.5802;-3.1626,-.7768,.9279;-1.5871,.2619,1.9101;1.8724,3.4032,.4184;2.2881,4.2732,.4497;-.5339,3.5338,-.8473;-1.3546,3.283,-.3717;2.4293,1.1338,1.9583;2.2815,1.9709,1.4755;2.9514,.5799,1.3431;2.3838,-2.8362,-.2744;1.8094,-2.9076,.5146;1.7459,-2.7215,-1.0075;2.4881,1.4616,-1.5439;2.3687,2.1908,-.9036;2.9823,.7796,-1.0435;3.6976,-.4841,.049;4.6463,-.6576,.024;3.2505,-1.3592,-.0748;-1.5003,-3.3628,-.2257;-2.1925,-2.6844,-.0782;-.8859,-3.2586,.5292;.0554,-.1296,1.3556;.8677,.3498,1.641;.0246,-.017,.3769;.2667,-2.4481,-2.0776;.1279,-2.8141,-2.9595;-.4427,-2.8248,-1.4989;.0224,.2105,-1.3915;.1561,-.6991,-1.735;.8773,.6829,-1.5205;.4237,-2.7837,1.7182;.2951,-1.803,1.6749;.4296,-3.0168,2.6544;-2.7163,.6574,-1.6489;-3.0271,-.1071,-1.1226;-2.9433,1.9196,-.4604;-1.7398,.5765,-1.6345;-3.6797,3.1178,.2218; 0.2938626 0.2874082 0.1971087 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= 510 RedAO= T EigKep= 9.03D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23005582435 -1147.23005582 1 1.143319658310e+03 -5.634787562578e+03 1.882725783970e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13747 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.61D+01 1.25D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 2.16D+00 1.33D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.24D-02 1.28D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.38D-05 5.19D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 9.79D-08 1.80D-05. 72 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 9.68D-11 6.85D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 7.03D-14 2.37D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.18D-15 4.32D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 2.90D-15 7.04D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 7.63D-16 3.01D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 4.02D-15 6.98D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 4.80D-16 1.69D-09. 3 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 4.13D-15 4.82D-09. 1 vectors produced by pass 13 Test12= 3.26D-14 1.00D-09 XBig12= 3.10D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 771 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.858 0.998 171.536 0.104 1.015 164.018 160.059 0.537 158.465 0.003 1.448 152.328 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17947.200S Thu Jul 18 16:47:45 2024 -19.12868 -19.12858 -19.12823 -19.12789 -19.12656 -19.12655 -19.12534 -19.11734 -19.11697 -19.11572 -19.11425 -19.11352 -19.11315 -19.11305 -19.11270 -1.02932 -1.02468 -1.02295 -1.01779 -1.01660 -1.01607 -1.01326 -1.00648 -1.00538 -1.00131 -1.00090 -0.99403 -0.99233 -0.99038 -0.98811 -0.54514 -0.54348 -0.54072 -0.53919 -0.53810 -0.53622 -0.53244 -0.52919 -0.52789 -0.52599 -0.52329 -0.52151 -0.52039 -0.51858 -0.51728 -0.44664 -0.43835 -0.43589 -0.42917 -0.41784 -0.41341 -0.40156 -0.39835 -0.39532 -0.39270 -0.39075 -0.38179 -0.37805 -0.37281 -0.36119 -0.33013 -0.32974 -0.32857 -0.32759 -0.32606 -0.32551 -0.32326 -0.32303 -0.31915 -0.31788 -0.31712 -0.31670 -0.31545 -0.31442 -0.31183 -0.00129 0.02786 0.02886 0.04413 0.05743 0.05927 0.07083 0.07611 0.08413 0.09416 0.09908 0.10701 0.10919 0.11346 0.11607 0.12352 0.12592 0.12839 0.13708 0.14423 0.14774 0.15020 0.15265 0.15743 0.16337 0.16545 0.16782 0.17284 0.18287 0.18742 0.18962 0.19326 0.19797 0.20117 0.20470 0.20721 0.21074 0.21538 0.21988 0.22192 0.22623 0.22873 0.23658 0.24037 0.24281 0.24642 0.24785 0.25223 0.25462 0.25866 0.26455 0.26587 0.27026 0.27077 0.27487 0.27805 0.27921 0.28087 0.28623 0.28824 0.29146 0.29356 0.29716 0.29964 0.30066 0.30151 0.30691 0.30761 0.31296 0.32660 0.33051 0.34190 0.35918 0.36760 0.37437 0.38052 0.39414 0.40382 0.42072 0.43405 0.45252 0.45938 0.47332 0.48298 0.48972 0.50611 0.51361 0.51768 0.52312 0.52957 0.53453 0.54071 0.54397 0.54881 0.55219 0.55927 0.56852 0.57179 0.57301 0.58417 0.58880 0.59966 0.60796 0.61526 0.61810 0.62093 0.62791 0.64597 0.65372 0.66066 0.66598 0.66658 0.67262 0.68429 0.68693 0.69230 0.69906 0.71343 0.73758 0.76110 0.94073 0.94339 0.95311 0.96592 0.97332 0.97947 0.98183 0.99031 1.00077 1.00435 1.01719 1.01799 1.02981 1.03247 1.03839 1.04166 1.04582 1.04969 1.05709 1.06068 1.06282 1.06965 1.06996 1.07819 1.08057 1.08409 1.08874 1.09358 1.10390 1.10453 1.10763 1.11567 1.12109 1.12451 1.12709 1.13277 1.14190 1.14415 1.15544 1.16343 1.17676 1.18374 1.18512 1.22224 1.23427 1.24505 1.26440 1.27036 1.27222 1.27437 1.28344 1.29575 1.30048 1.30457 1.31542 1.31961 1.32182 1.32797 1.33371 1.34825 1.35085 1.35554 1.36142 1.36951 1.38217 1.39108 1.40034 1.41059 1.41952 1.42724 1.43394 1.44263 1.44735 1.44977 1.45780 1.46574 1.47523 1.48224 1.49128 1.49313 1.50960 1.51445 1.52460 1.52924 1.53205 1.54755 1.55908 1.57554 1.57740 1.58271 1.59495 1.60114 1.61568 1.62146 1.63898 1.64354 1.64974 1.65604 1.66492 1.68028 1.69749 1.70509 1.71939 1.72372 1.73336 1.73495 1.74679 1.75730 1.75955 1.76731 1.78146 1.78660 1.79797 1.81462 1.82126 1.82770 1.83708 1.85959 1.87303 1.88582 2.03152 2.03915 2.04394 2.04794 2.06465 2.06536 2.09427 2.17533 2.20957 2.24236 2.25250 2.27380 2.28723 2.29866 2.30892 2.32660 2.33371 2.34702 2.35769 2.36176 2.37315 2.38968 2.39566 2.40745 2.41801 2.44366 2.44739 2.46996 2.48798 2.50131 2.55138 2.55300 2.56229 2.57500 2.57919 2.58464 2.61342 2.68019 2.68788 2.69830 2.70895 2.71576 2.72102 2.73559 2.74258 2.75200 2.75271 2.76593 2.77099 2.78181 2.78809 2.81121 2.81988 2.82470 2.85221 2.85657 2.86147 2.89258 2.93136 2.95771 3.06300 3.07691 3.08103 3.08169 3.08704 3.09384 3.09667 3.09811 3.10436 3.10938 3.11402 3.11887 3.12366 3.12755 3.13142 3.14181 3.14408 3.14623 3.15203 3.15450 3.16042 3.16335 3.18041 3.18749 3.19164 3.19879 3.20335 3.20432 3.21303 3.22229 3.29266 3.30722 3.30992 3.31113 3.31760 3.31959 3.32504 3.33040 3.34394 3.35464 3.35855 3.37140 3.38046 3.38702 3.39403 3.69073 3.69847 3.70348 3.71560 3.71848 3.72143 3.72727 3.74216 3.75156 3.75307 3.75971 3.76272 3.77085 3.78901 3.80743 3.91367 3.91690 3.92006 3.92265 3.93023 3.93249 3.94016 3.94277 3.95107 3.95894 3.96109 3.96831 3.96990 3.99266 4.02442 5.00628 5.01737 5.01993 5.02470 5.02895 5.03751 5.04131 5.04830 5.05759 5.06062 5.06751 5.07987 5.08452 5.14216 5.18759 5.37518 5.40746 5.40797 5.42093 5.43116 5.44519 5.45021 5.45431 5.46192 5.47451 5.48378 5.52085 5.53064 5.53865 5.57173 5.65426 5.66521 5.66967 5.67408 5.67520 5.68130 5.68284 5.69115 5.70657 5.71645 5.73074 5.74972 5.77243 5.79453 5.80956 49.88687 49.89281 49.90235 49.91177 49.91393 49.92021 49.92637 49.93132 49.93852 49.94758 49.95314 49.96221 49.96490 49.97792 50.00021 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 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 -0.755475 0.416681 0.312275 -0.751080 0.342539 -0.768901 0.378464 0.406716 0.386406 -0.786675 0.352668 -0.690582 0.399237 -0.790261 0.405157 0.393392 -0.710621 0.358935 0.358203 -0.750163 0.368669 0.384113 -0.781494 0.353657 0.411663 -0.743403 0.387113 0.367413 -0.838507 0.447474 0.409209 -0.759269 0.355088 0.388655 -0.873914 0.435038 0.434175 -0.774422 0.415253 0.354226 -0.732114 0.370582 0.405020 0.367724 0.341132 -0.00000 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 -0.009323 -0.001825 -0.004030 -0.017326 0.020930 0.008288 0.006518 0.002619 -0.016174 0.011123 0.018177 -0.015527 -0.004700 -0.004942 0.006193 0.00000 -4.79119753e-01 3.61137609e-01 -1.99403744e-01 1.72858028e+02 9.98010464e-01 1.71535715e+02 1.04141538e-01 1.01491132e+00 1.64018301e+02 -2.2543 0.0004 0.0008 0.0010 7.2437 8.8867 33.4295 38.6352 45.6547 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1094 38.5729 45.5218 48.0185 50.0993 56.0165 59.2364 61.6507 65.1525 69.7032 70.3215 71.8328 75.8754 83.3502 90.3756 97.4563 143.6290 152.6022 164.1664 172.8079 174.6604 178.2427 181.4280 182.8058 191.8821 198.1853 202.4929 209.0122 213.7914 218.7086 223.2882 226.4559 236.0174 237.3711 249.4484 251.3585 256.1723 261.4637 268.1632 274.7459 279.9970 282.9580 289.0165 295.4858 296.8374 329.7920 411.8133 431.5626 440.3804 459.2403 464.3098 468.0467 478.5953 513.5137 540.1388 544.9319 552.9305 559.7110 564.6842 585.5185 587.1686 612.8824 618.8654 632.5115 640.1951 654.4671 660.3638 679.8094 686.9423 691.3132 715.3005 721.4237 736.9327 745.7547 768.7944 798.5064 817.4010 818.6055 823.4387 839.9823 848.1330 856.7592 890.5703 934.7842 1601.4271 1602.6971 1606.4878 1610.3704 1614.4971 1614.8049 1625.7732 1635.9644 1638.8223 1646.1788 1651.3767 1651.4482 1654.0466 1661.2971 1662.4954 3258.3156 3269.6121 3276.5434 3284.6978 3298.1158 3346.0716 3354.5358 3371.4354 3401.3426 3459.8902 3466.5454 3487.1101 3489.2065 3501.2635 3513.4243 3517.4981 3533.4703 3535.8846 3542.2005 3544.6215 3553.0515 3562.2768 3577.4519 3809.2946 3828.3919 3830.0915 3832.9977 3833.9957 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF2/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 15-agua/ CONF2 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1461.5474970194 45 45 45 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) -0.0499426244 PCM SMD-Coulomb. 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5.856366 4.973230 5.217558 5.828199 4.493144 3.228904 3.701705 3.660081 5.082489 5.632206 4.354975 0.964818 0.000000 6.184424 6.697825 5.627943 3.700379 4.447271 5.257320 5.586383 4.181187 4.739096 6.915494 7.850833 6.392578 6.277549 5.989233 6.266376 5.584676 3.080336 3.022032 2.245379 5.192736 5.780562 4.992920 5.001692 5.737054 4.220807 1.740444 2.258318 2.120800 3.957323 4.653403 3.408931 0.990028 1.568095 0.000000 4.104652 3.746795 2.624986 4.083694 5.019600 4.317033 4.184771 4.061898 3.673454 4.109921 5.002828 3.413172 3.517965 4.226890 4.052483 4.024114 4.013314 4.068086 3.422656 2.769080 3.108814 3.034084 4.008085 4.913035 3.823344 4.055404 3.874468 4.068064 2.768334 3.151171 1.783010 2.756539 3.408517 3.072667 0.000000 4.902053 4.668196 3.553935 4.094118 5.014638 4.798803 4.807375 4.255776 4.153288 4.940818 5.834510 4.379677 4.471895 4.708212 4.685506 4.350185 3.415146 3.559723 2.673327 3.184793 3.733401 3.263688 3.971284 4.822621 3.573066 3.480980 3.493256 3.572645 3.144312 3.606098 2.223257 1.785628 2.444034 2.221066 0.981477 0.000000 4.583037 3.259543 2.468075 5.039843 5.981256 4.970266 4.797225 4.944335 4.245021 3.485656 4.331526 3.251511 3.614065 3.835904 3.550690 3.537360 4.025730 4.231114 3.550720 1.789278 2.208793 2.160525 3.432146 4.288148 3.448493 4.867962 4.779427 4.779724 3.099703 3.179021 2.194839 3.238209 3.855016 3.747925 0.985184 1.573516 0.000000 6.454416 6.559015 6.478755 4.365540 5.076836 4.374168 5.113554 4.184998 3.654520 6.485828 7.408401 6.885415 6.658426 4.407578 5.110412 4.224173 2.795564 1.839600 3.030089 5.738035 5.950011 5.183626 4.335068 5.022055 3.637987 2.795690 3.175155 1.831486 2.703894 3.165743 3.100465 3.813908 4.687128 3.331971 4.335528 4.042535 4.765760 0.000000 5.582872 5.621314 5.613716 4.017404 4.812025 3.621937 4.293080 3.683358 2.803859 5.583118 6.510985 5.960666 5.725142 3.641401 4.269396 3.583877 3.038074 2.204431 3.184908 5.082028 5.186427 4.613032 3.995005 4.792751 3.463071 3.044437 3.168381 2.196866 1.720309 2.227907 2.224339 3.807703 4.746341 3.414886 3.678529 3.586868 4.090163 0.990043 0.000000 6.914170 7.071939 7.174500 4.857028 5.468962 4.574176 5.408004 4.572006 3.920566 6.949669 7.839543 7.490005 7.213068 4.659473 5.449416 4.584214 3.525503 2.548405 3.902460 6.474455 6.598388 5.882406 4.886948 5.501375 4.260713 3.484165 3.801783 2.511111 3.187880 3.543031 3.788123 4.768913 5.625648 4.248265 5.191449 4.971312 5.596287 0.964811 1.565534 0.000000 2.724221 4.974593 3.173352 2.807932 3.421517 3.734435 3.279510 2.982570 3.754730 5.733141 6.520822 3.698497 3.221630 6.301995 6.038657 6.409399 6.332874 6.153978 5.633743 5.267163 5.363203 5.731911 6.732295 7.663916 6.492012 4.434597 3.729500 4.840396 4.162745 4.874660 3.474303 4.327361 4.675294 4.161479 2.786818 3.177787 3.595946 5.747846 5.115594 6.474167 0.000000 3.025675 5.532302 3.944637 1.844925 2.467867 3.273028 3.028748 2.161284 3.377394 6.221045 7.064649 4.421269 3.854029 6.387714 6.264929 6.503329 6.119209 5.823585 5.443253 5.749338 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3.712963 4.492823 4.794323 3.471683 2.507811 3.991627 3.922444 5.562923 6.082881 3.348457 2.405382 6.653655 6.198694 7.188176 8.512465 8.156033 8.065057 6.625889 6.221699 7.172877 8.211468 9.144147 8.255820 6.851785 5.997281 6.968356 5.077598 5.509468 4.855157 7.200023 7.733408 6.982406 4.976014 5.754267 5.452590 7.341948 6.490321 7.774133 3.237447 3.554305 1.563122 3.696935 0.000000 H30O15 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8896,2.5671,.2862;.9666,3.5368,.0517;-.3854,2.8027,-1.4617;-3.4048,-1.3664,.1718;-4.3202,-1.6325,.3236;-2.5451,.4091,2.0734;-2.7421,1.2297,1.5802;-3.1626,-.7768,.9279;-1.5871,.2619,1.9101;1.8724,3.4032,.4184;2.2881,4.2732,.4497;-.5339,3.5338,-.8473;-1.3546,3.283,-.3717;2.4293,1.1338,1.9583;2.2815,1.9709,1.4755;2.9514,.5799,1.3431;2.3838,-2.8362,-.2744;1.8094,-2.9076,.5146;1.7459,-2.7215,-1.0075;2.4881,1.4616,-1.5439;2.3687,2.1908,-.9036;2.9823,.7796,-1.0435;3.6976,-.4841,.049;4.6463,-.6576,.024;3.2505,-1.3592,-.0748;-1.5003,-3.3628,-.2257;-2.1925,-2.6844,-.0782;-.8859,-3.2586,.5292;.0554,-.1296,1.3556;.8677,.3498,1.641;.0246,-.017,.3769;.2667,-2.4481,-2.0776;.1279,-2.8141,-2.9595;-.4427,-2.8248,-1.4989;.0224,.2105,-1.3915;.1561,-.6991,-1.735;.8773,.6829,-1.5205;.4237,-2.7837,1.7182;.2951,-1.803,1.6749;.4296,-3.0168,2.6544;-2.7163,.6574,-1.6489;-3.0271,-.1071,-1.1226;-2.9433,1.9196,-.4604;-1.7398,.5765,-1.6345;-3.6797,3.1178,.2218; 0.2938626 0.2874082 0.1971087 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= 510 RedAO= T EigKep= 9.03D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23005582438 -1147.23005582 1 1.143319579592e+03 -5.634787543162e+03 1.882725843272e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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. PT232.900S Thu Jul 18 16:48:02 2024 -19.12868 -19.12858 -19.12823 -19.12789 -19.12656 -19.12655 -19.12534 -19.11734 -19.11697 -19.11572 -19.11425 -19.11353 -19.11315 -19.11305 -19.11270 -1.02932 -1.02468 -1.02295 -1.01779 -1.01660 -1.01607 -1.01326 -1.00648 -1.00538 -1.00131 -1.00090 -0.99403 -0.99233 -0.99038 -0.98811 -0.54514 -0.54348 -0.54072 -0.53919 -0.53809 -0.53622 -0.53244 -0.52919 -0.52789 -0.52599 -0.52329 -0.52151 -0.52039 -0.51858 -0.51728 -0.44664 -0.43835 -0.43589 -0.42917 -0.41784 -0.41341 -0.40156 -0.39835 -0.39532 -0.39270 -0.39075 -0.38179 -0.37805 -0.37281 -0.36119 -0.33013 -0.32974 -0.32857 -0.32758 -0.32606 -0.32551 -0.32326 -0.32303 -0.31915 -0.31788 -0.31712 -0.31670 -0.31545 -0.31442 -0.31183 -0.00129 0.02786 0.02886 0.04413 0.05743 0.05927 0.07083 0.07611 0.08413 0.09416 0.09908 0.10701 0.10919 0.11346 0.11607 0.12352 0.12592 0.12839 0.13708 0.14423 0.14774 0.15020 0.15265 0.15743 0.16337 0.16545 0.16782 0.17284 0.18287 0.18742 0.18962 0.19326 0.19797 0.20117 0.20470 0.20721 0.21074 0.21538 0.21988 0.22192 0.22623 0.22873 0.23658 0.24037 0.24281 0.24642 0.24785 0.25223 0.25462 0.25866 0.26455 0.26587 0.27026 0.27077 0.27487 0.27805 0.27921 0.28087 0.28623 0.28824 0.29146 0.29356 0.29716 0.29964 0.30066 0.30151 0.30691 0.30761 0.31296 0.32660 0.33051 0.34190 0.35918 0.36760 0.37437 0.38052 0.39414 0.40382 0.42072 0.43405 0.45252 0.45938 0.47332 0.48298 0.48972 0.50611 0.51361 0.51768 0.52312 0.52957 0.53453 0.54071 0.54397 0.54881 0.55219 0.55927 0.56852 0.57179 0.57301 0.58417 0.58880 0.59966 0.60796 0.61526 0.61810 0.62093 0.62791 0.64597 0.65372 0.66066 0.66598 0.66658 0.67262 0.68429 0.68693 0.69230 0.69906 0.71343 0.73758 0.76110 0.94073 0.94339 0.95311 0.96592 0.97332 0.97947 0.98183 0.99031 1.00077 1.00435 1.01719 1.01799 1.02981 1.03247 1.03839 1.04166 1.04582 1.04969 1.05709 1.06068 1.06282 1.06965 1.06996 1.07819 1.08057 1.08409 1.08874 1.09358 1.10390 1.10453 1.10763 1.11567 1.12109 1.12451 1.12709 1.13277 1.14190 1.14415 1.15544 1.16343 1.17676 1.18374 1.18512 1.22224 1.23427 1.24505 1.26440 1.27036 1.27222 1.27437 1.28344 1.29575 1.30048 1.30457 1.31542 1.31961 1.32182 1.32797 1.33371 1.34825 1.35085 1.35554 1.36142 1.36952 1.38217 1.39108 1.40034 1.41059 1.41952 1.42724 1.43394 1.44263 1.44735 1.44977 1.45780 1.46574 1.47523 1.48224 1.49128 1.49313 1.50960 1.51445 1.52460 1.52924 1.53205 1.54755 1.55908 1.57554 1.57740 1.58271 1.59495 1.60114 1.61568 1.62146 1.63898 1.64354 1.64974 1.65604 1.66492 1.68028 1.69749 1.70509 1.71939 1.72372 1.73336 1.73495 1.74679 1.75730 1.75955 1.76731 1.78146 1.78660 1.79797 1.81462 1.82126 1.82770 1.83708 1.85959 1.87303 1.88582 2.03152 2.03915 2.04394 2.04794 2.06465 2.06536 2.09427 2.17533 2.20957 2.24236 2.25250 2.27380 2.28723 2.29866 2.30892 2.32660 2.33371 2.34702 2.35769 2.36176 2.37315 2.38968 2.39566 2.40745 2.41801 2.44366 2.44739 2.46996 2.48798 2.50131 2.55138 2.55300 2.56229 2.57500 2.57919 2.58464 2.61342 2.68019 2.68788 2.69830 2.70895 2.71576 2.72102 2.73559 2.74258 2.75200 2.75271 2.76593 2.77099 2.78181 2.78809 2.81121 2.81988 2.82470 2.85221 2.85657 2.86147 2.89258 2.93136 2.95771 3.06300 3.07691 3.08103 3.08169 3.08704 3.09384 3.09667 3.09811 3.10436 3.10938 3.11402 3.11887 3.12366 3.12755 3.13142 3.14181 3.14408 3.14623 3.15203 3.15450 3.16042 3.16335 3.18041 3.18749 3.19164 3.19879 3.20335 3.20432 3.21303 3.22229 3.29266 3.30722 3.30992 3.31113 3.31760 3.31959 3.32504 3.33040 3.34394 3.35465 3.35855 3.37140 3.38046 3.38702 3.39403 3.69073 3.69847 3.70348 3.71560 3.71848 3.72143 3.72727 3.74216 3.75156 3.75307 3.75971 3.76273 3.77085 3.78901 3.80743 3.91367 3.91690 3.92006 3.92265 3.93023 3.93249 3.94016 3.94277 3.95107 3.95894 3.96109 3.96831 3.96990 3.99266 4.02442 5.00628 5.01737 5.01993 5.02469 5.02895 5.03751 5.04131 5.04830 5.05759 5.06062 5.06751 5.07987 5.08452 5.14216 5.18759 5.37518 5.40746 5.40797 5.42093 5.43116 5.44519 5.45021 5.45431 5.46192 5.47451 5.48378 5.52085 5.53064 5.53865 5.57173 5.65426 5.66521 5.66967 5.67408 5.67520 5.68130 5.68284 5.69115 5.70657 5.71645 5.73074 5.74972 5.77243 5.79453 5.80956 49.88687 49.89281 49.90236 49.91177 49.91393 49.92021 49.92637 49.93132 49.93852 49.94758 49.95314 49.96221 49.96490 49.97793 50.00022 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 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 -0.755475 0.416681 0.312275 -0.751079 0.342539 -0.768900 0.378464 0.406716 0.386406 -0.786674 0.352668 -0.690581 0.399237 -0.790263 0.405157 0.393393 -0.710622 0.358936 0.358204 -0.750163 0.368669 0.384113 -0.781493 0.353656 0.411663 -0.743402 0.387112 0.367413 -0.838506 0.447474 0.409209 -0.759267 0.355087 0.388654 -0.873914 0.435038 0.434175 -0.774422 0.415253 0.354226 -0.732112 0.370581 0.405020 0.367723 0.341132 -0.00000 -1.2178 0.9179 -0.5068 1.6070 -83.3729 -103.5689 -114.2966 0.5222 -0.4671 0.6207 17.0399 -3.1561 -13.8838 0.5222 -0.4671 0.6207 -42.4506 113.5904 -28.1581 -2.0386 31.9521 12.6603 7.8114 -80.7152 27.4861 -1.5966 -2109.8610 -3055.7092 -1146.7946 -35.7923 -44.7248 108.3125 70.1520 9.4382 9.2796 -863.9241 -928.5729 -574.2188 1.0540 16.7798 -35.8941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2300558 RMSD=7.985e-09 Dipole=0.414989,0.4078386,0.2473735 Quadrupole=12.4027565,-2.0724944,-10.3302621,2.0358805,-0.0596137,0.4389757 PG=C01 [X(H30O15)] 0 2.4379817464 3.010778527 0.0526024249 0 -1.5238211232 3.3178403376 0.3283973438 0 -0.0696625819 2.6407571795 1.7721215978 0 3.5794287461 -0.7764461781 -0.270699165 0 4.5254787173 -0.8735611003 -0.4357759432 0 2.4431616167 1.0448670387 -1.9734253767 0 2.5060974532 1.8243989573 -1.3870623029 0 3.2447203837 -0.150374333 -0.9592010078 0 1.5215791712 0.728575495 -1.844645648 0 -2.3966834608 3.0840499082 -0.0668084864 0 -2.946944003 3.8740987911 -0.0064823825 0 -0.0413897545 3.451779671 1.2471617824 0 0.8084461257 3.3916919531 0.7606451476 0 -2.582833096 0.9465881616 -1.8635176422 0 -2.5711820607 1.7355429976 -1.2865085487 0 -3.0083862319 0.2494216654 -1.3242721066 0 -1.8968527293 -3.1945589707 -0.0949114229 0 -1.3192557427 -3.0822066878 -0.8767792534 0 -1.2848809621 -3.0641725238 0.657478714 0 -2.689864541 0.8568438922 1.6516518215 0 -2.690073615 1.6643422222 1.1003683427 0 -3.0684229216 0.1665379329 1.0686318855 0 -3.5723056391 -1.0615202136 -0.17237639 0 -4.4807120967 -1.386249412 -0.1837220989 0 -2.9900693461 -1.8621800815 -0.1407438362 0 2.0213544109 -3.0839804922 -0.1353755309 0 2.5952254591 -2.2913212961 -0.1928855006 0 1.3973628027 -2.9935736448 -0.8841513213 0 -0.0359316237 0.0184227014 -1.3667698804 0 -0.9151028597 0.3913117428 -1.610004321 0 -0.0226074355 0.0215228307 -0.3811966914 0 0.1321224934 -2.6822285076 1.7773299594 0 0.3289863837 -3.1200577329 2.6142438577 0 0.8922652858 -2.8718028382 1.1720203689 0 -0.0552097953 0.0421222128 1.4013959353 0 -0.0404864075 -0.910495948 1.6371920358 0 -0.9748070373 0.3537202882 1.568233725 0 0.0271515212 -2.6010258931 -2.0342684081 0 -0.0036576774 -1.6239080271 -1.8778203897 0 0.0577867067 -2.723151504 -2.9908279837 0 2.5761800944 0.888787012 1.7553742577 0 3.0053442383 0.249305785 1.1512738148 0 2.595934431 2.2989064735 0.7218175717 0 1.6254007358 0.6549169521 1.7149137324 0 3.1292365074 3.6696771919 0.1927356671 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.438,3.0108,.0526;-1.5238,3.3178,.3284;-.0697,2.6408,1.7721;3.5794,-.7764,-.2707;4.5255,-.8736,-.4358;2.4432,1.0449,-1.9734;2.5061,1.8244,-1.3871;3.2447,-.1504,-.9592;1.5216,.7286,-1.8446;-2.3967,3.084,-.0668;-2.9469,3.8741,-.0065;-.0414,3.4518,1.2472;.8084,3.3917,.7606;-2.5828,.9466,-1.8635;-2.5712,1.7355,-1.2865;-3.0084,.2494,-1.3243;-1.8969,-3.1946,-.0949;-1.3193,-3.0822,-.8768;-1.2849,-3.0642,.6575;-2.6899,.8568,1.6517;-2.6901,1.6643,1.1004;-3.0684,.1665,1.0686;-3.5723,-1.0615,-.1724;-4.4807,-1.3862,-.1837;-2.9901,-1.8622,-.1407;2.0214,-3.084,-.1354;2.5952,-2.2913,-.1929;1.3974,-2.9936,-.8842;-.0359,.0184,-1.3668;-.9151,.3913,-1.61;-.0226,.0215,-.3812;.1321,-2.6822,1.7773;.329,-3.1201,2.6142;.8923,-2.8718,1.172;-.0552,.0421,1.4014;-.0405,-.9105,1.6372;-.9748,.3537,1.5682;.0272,-2.601,-2.0343;-.0037,-1.6239,-1.8778;.0578,-2.7232,-2.9908;2.5762,.8888,1.7554;3.0053,.2493,1.1513;2.5959,2.2989,.7218;1.6254,.6549,1.7149;3.1292,3.6697,.1927; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF2/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 15-agua/ CONF2 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1461.5474970194 45 45 45 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) -0.0499426244 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.983244 0.000000 3.062996 2.158091 0.000000 3.968689 6.570027 5.400580 0.000000 4.436694 7.399043 6.191976 0.965242 0.000000 2.823052 5.118764 4.784378 2.739993 3.221921 0.000000 1.866754 4.627463 4.157093 3.026996 3.501690 0.977473 0.000000 3.415767 6.035347 5.122077 0.988954 1.561190 1.760611 2.151362 0.000000 3.106090 4.549821 4.389703 2.996188 3.684449 0.982822 1.542559 2.127388 0.000000 4.836695 0.986273 2.998866 7.117508 7.982177 5.587267 5.231353 6.563787 4.905277 0.000000 5.454011 1.564240 3.600460 8.018162 8.863502 6.397394 5.986897 7.445856 5.765489 0.964678 0.000000 2.787245 1.749191 0.966509 5.769933 6.511309 4.726352 4.009638 5.351829 4.406584 2.721976 3.192526 0.000000 1.817087 2.373134 1.535598 5.110322 5.782745 3.956643 3.154532 4.630285 3.793190 3.324482 3.863180 0.981086 0.000000 5.756820 3.398358 4.733298 6.593890 7.475258 5.028157 5.186017 5.998458 4.110242 2.798492 3.485897 4.734052 4.936146 0.000000 5.339585 2.491696 4.053669 6.721010 7.608795 5.108085 5.079052 6.122788 4.251611 1.826633 2.520533 3.970492 4.284338 0.977510 0.000000 6.259696 3.788198 4.893080 6.749943 7.668744 5.547387 5.735331 6.276500 4.584862 3.160777 3.857283 5.066600 5.365534 0.978735 1.549558 0.000000 7.570916 6.536795 6.393383 5.988976 6.837365 6.351163 6.800409 6.037370 5.489830 6.298536 7.146778 7.029774 7.171424 4.554957 5.116691 3.822020 0.000000 7.218383 6.515742 6.428878 5.448025 6.263667 5.691323 6.242475 5.425156 4.850687 6.311864 7.197011 6.988351 7.008540 4.336066 4.994588 3.762068 0.978549 0.000000 7.150567 6.394957 5.938468 5.454972 6.305098 6.140372 6.515351 5.623270 5.340579 6.289780 7.165396 6.659702 6.787551 4.911853 5.335815 4.228204 0.978571 1.534749 0.000000 5.787158 3.027732 3.172116 6.757744 7.707972 6.286851 6.096554 6.561276 5.475108 2.828340 3.452438 3.729842 4.411068 3.517943 3.069036 3.053939 4.482546 4.877259 4.282141 0.000000 5.404411 2.165673 2.875968 6.866144 7.801595 6.015153 5.763083 6.538869 5.223676 1.861169 2.484779 3.198751 3.916477 3.051441 2.390896 2.825280 5.066243 5.321464 4.952734 0.977736 0.000000 6.280327 3.586704 3.950851 6.846675 7.811043 6.356346 6.313019 6.638397 5.465454 3.201927 3.862206 4.470751 5.052384 3.072747 2.873275 2.395092 3.744781 4.171157 3.713160 0.979664 1.545177 0.000000 7.263456 4.860644 5.454946 7.158089 8.104247 6.623178 6.837468 6.922508 5.652308 4.310335 4.977844 5.903586 6.316060 2.805622 3.172870 1.833968 2.713484 3.107345 3.151442 2.790323 3.135050 1.817175 0.000000 8.201099 5.579779 6.284860 8.083644 9.024292 7.553370 7.782789 7.862001 6.577131 4.933601 5.482255 6.720233 7.189976 3.444675 3.822045 2.478713 3.155028 3.653958 3.706262 3.406934 3.763161 2.444197 0.964769 0.000000 7.297044 5.403942 5.697743 6.659881 7.586032 6.428814 6.734391 6.517112 5.474511 4.982245 5.738012 6.233712 6.545563 3.320086 3.798928 2.420731 1.724081 2.195867 2.233744 3.270458 3.750562 2.363139 0.990483 1.565367 0.000000 6.111874 7.332576 6.386198 2.787584 3.353630 4.539133 5.088603 3.283498 4.207964 7.587382 8.550758 6.991601 6.648935 6.358498 6.756057 6.150068 3.919976 3.421894 3.400030 6.396808 6.802293 6.158030 5.948172 6.720230 5.158216 0.000000 5.310109 6.978608 5.940394 1.808192 2.407263 3.784653 4.286392 2.364897 3.605663 7.336870 8.292333 6.481411 6.033112 6.331458 6.641040 6.255867 4.583034 4.051712 4.046683 6.422261 6.727122 6.301540 6.288980 7.133592 5.602000 0.980278 0.000000 6.165439 7.059571 6.399503 3.170708 3.805339 4.311521 4.969414 3.391481 3.846085 7.211126 8.173630 6.939386 6.619954 5.685595 6.186743 5.488292 3.393398 2.718074 3.094518 6.161286 6.507045 5.808865 5.379318 6.133992 4.591543 0.978879 1.551091 0.000000 4.133891 3.996694 4.090283 3.860572 4.740132 2.750913 3.118313 3.310179 1.777223 4.081803 5.019025 4.315160 4.076495 2.755895 3.063077 2.981720 3.924781 3.391300 3.893565 4.105750 3.979986 3.892187 3.885717 4.809239 3.710355 3.920926 3.692683 3.370367 0.000000 4.568265 3.562655 4.148922 4.833033 5.707770 3.440516 3.715919 4.245126 2.471077 3.439095 4.339293 4.277059 4.194387 1.775929 2.157361 2.117454 4.014699 3.572994 4.149528 3.742312 3.480984 3.444184 3.352346 4.231734 3.397416 4.782778 4.639736 4.163149 0.985470 0.000000 3.895938 3.690918 3.391074 3.691020 4.635649 3.108447 3.264426 3.322509 2.241901 3.887692 4.851237 3.797179 3.654106 3.099641 3.201982 3.139459 3.733355 3.400005 3.491947 3.456081 3.465439 3.376392 3.717115 4.679264 3.523065 3.725904 3.498251 3.370473 0.985668 1.563093 0.000000 6.379812 6.390804 5.326812 4.439634 5.241249 5.770642 5.996568 4.856661 5.165548 6.560920 7.459763 6.159321 6.195448 5.813352 6.017613 5.298802 2.807937 3.051357 1.846035 4.528183 5.226447 4.342950 4.488968 5.177213 3.754939 2.718280 3.178275 2.963318 4.148147 4.692266 3.463156 0.000000 6.971156 7.078455 5.835673 4.937690 5.653310 6.546987 6.722940 5.485438 6.009655 7.287542 8.155866 6.722733 6.787385 6.713170 6.870495 6.164686 3.507055 3.860748 2.537050 5.084859 5.856366 4.973230 5.217558 5.828199 4.493144 3.228904 3.701705 3.660081 5.082489 5.632206 4.354975 0.964818 0.000000 6.184424 6.697825 5.627943 3.700379 4.447271 5.257320 5.586383 4.181187 4.739096 6.915494 7.850833 6.392578 6.277549 5.989233 6.266376 5.584676 3.080336 3.022032 2.245379 5.192736 5.780562 4.992920 5.001692 5.737054 4.220807 1.740444 2.258318 2.120800 3.957323 4.653403 3.408931 0.990028 1.568095 0.000000 4.104652 3.746795 2.624986 4.083694 5.019600 4.317033 4.184771 4.061898 3.673454 4.109921 5.002828 3.413172 3.517965 4.226890 4.052483 4.024114 4.013314 4.068086 3.422656 2.769080 3.108814 3.034084 4.008085 4.913035 3.823344 4.055404 3.874468 4.068064 2.768334 3.151171 1.783010 2.756539 3.408517 3.072667 0.000000 4.902053 4.668196 3.553935 4.094118 5.014638 4.798803 4.807375 4.255776 4.153288 4.940818 5.834510 4.379677 4.471895 4.708212 4.685506 4.350185 3.415146 3.559723 2.673327 3.184793 3.733401 3.263688 3.971284 4.822621 3.573066 3.480980 3.493256 3.572645 3.144312 3.606098 2.223257 1.785628 2.444034 2.221066 0.981477 0.000000 4.583037 3.259543 2.468075 5.039843 5.981256 4.970266 4.797225 4.944335 4.245021 3.485656 4.331526 3.251511 3.614065 3.835904 3.550690 3.537360 4.025730 4.231114 3.550720 1.789278 2.208793 2.160525 3.432146 4.288148 3.448493 4.867962 4.779427 4.779724 3.099703 3.179021 2.194839 3.238209 3.855016 3.747925 0.985184 1.573516 0.000000 6.454416 6.559015 6.478755 4.365540 5.076836 4.374168 5.113554 4.184998 3.654520 6.485828 7.408401 6.885415 6.658426 4.407578 5.110412 4.224173 2.795564 1.839600 3.030089 5.738035 5.950011 5.183626 4.335068 5.022055 3.637987 2.795690 3.175155 1.831486 2.703894 3.165743 3.100465 3.813908 4.687128 3.331971 4.335528 4.042535 4.765760 0.000000 5.582872 5.621314 5.613716 4.017404 4.812025 3.621937 4.293080 3.683358 2.803859 5.583118 6.510985 5.960666 5.725142 3.641401 4.269396 3.583877 3.038074 2.204431 3.184908 5.082028 5.186427 4.613032 3.995005 4.792751 3.463071 3.044437 3.168381 2.196866 1.720309 2.227907 2.224339 3.807703 4.746341 3.414886 3.678529 3.586868 4.090163 0.990043 0.000000 6.914170 7.071939 7.174500 4.857028 5.468962 4.574176 5.408004 4.572006 3.920566 6.949669 7.839543 7.490005 7.213068 4.659473 5.449416 4.584214 3.525503 2.548405 3.902460 6.474455 6.598388 5.882406 4.886948 5.501375 4.260713 3.484165 3.801783 2.511111 3.187880 3.543031 3.788123 4.768913 5.625648 4.248265 5.191449 4.971312 5.596287 0.964811 1.565534 0.000000 2.724221 4.974593 3.173352 2.807932 3.421517 3.734435 3.279510 2.982570 3.754730 5.733141 6.520822 3.698497 3.221630 6.301995 6.038657 6.409399 6.332874 6.153978 5.633743 5.267163 5.363203 5.731911 6.732295 7.663916 6.492012 4.434597 3.729500 4.840396 4.162745 4.874660 3.474303 4.327361 4.675294 4.161479 2.786818 3.177787 3.595946 5.747846 5.115594 6.474167 0.000000 3.025675 5.532302 3.944637 1.844925 2.467867 3.273028 3.028748 2.161284 3.377394 6.221045 7.064649 4.421269 3.854029 6.387714 6.264929 6.503329 6.119209 5.823585 5.443253 5.749338 5.868791 6.074893 6.836358 7.778065 6.486345 3.706009 2.903403 4.152689 3.955150 4.797367 3.401300 4.152258 4.544863 3.769198 3.077739 3.295200 4.003294 5.209770 4.662449 5.889024 0.978803 0.000000 0.989727 4.262088 2.885378 3.377891 3.889436 2.976624 2.163470 3.040678 3.194826 5.115136 5.808197 2.925847 2.095424 5.944103 5.572239 6.308350 7.143553 6.844020 6.620233 5.557320 5.337401 6.062361 7.080906 8.029901 7.018696 5.480912 4.680478 5.659157 4.060729 4.626413 3.641412 5.656517 6.171345 5.462729 3.547318 4.253103 4.153356 6.180938 5.376288 6.741439 1.748447 2.133755 0.000000 2.995605 4.350998 2.611527 3.132042 3.920735 3.797978 3.430098 3.228247 3.561835 5.025175 5.850869 3.289289 3.011309 5.531679 5.271394 5.556353 5.522699 5.417930 4.839373 4.320450 4.474363 4.763211 5.790006 6.712361 5.575106 4.190430 3.641508 4.485379 3.558360 4.192699 2.740584 3.656544 4.091445 3.642797 1.816112 2.287299 2.621701 5.216506 4.555723 6.001064 0.979956 1.544815 2.151947 0.000000 0.965204 4.668312 3.712963 4.492823 4.794323 3.471683 2.507811 3.991627 3.922444 5.562923 6.082881 3.348457 2.405382 6.653655 6.198694 7.188176 8.512465 8.156033 8.065057 6.625889 6.221699 7.172877 8.211468 9.144147 8.255820 6.851785 5.997281 6.968356 5.077598 5.509468 4.855157 7.200023 7.733408 6.982406 4.976014 5.754267 5.452590 7.341948 6.490321 7.774133 3.237447 3.554305 1.563122 3.696935 0.000000 H30O15 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8896,2.5671,.2862;.9666,3.5368,.0517;-.3854,2.8027,-1.4617;-3.4048,-1.3664,.1718;-4.3202,-1.6325,.3236;-2.5451,.4091,2.0734;-2.7421,1.2297,1.5802;-3.1626,-.7768,.9279;-1.5871,.2619,1.9101;1.8724,3.4032,.4184;2.2881,4.2732,.4497;-.5339,3.5338,-.8473;-1.3546,3.283,-.3717;2.4293,1.1338,1.9583;2.2815,1.9709,1.4755;2.9514,.5799,1.3431;2.3838,-2.8362,-.2744;1.8094,-2.9076,.5146;1.7459,-2.7215,-1.0075;2.4881,1.4616,-1.5439;2.3687,2.1908,-.9036;2.9823,.7796,-1.0435;3.6976,-.4841,.049;4.6463,-.6576,.024;3.2505,-1.3592,-.0748;-1.5003,-3.3628,-.2257;-2.1925,-2.6844,-.0782;-.8859,-3.2586,.5292;.0554,-.1296,1.3556;.8677,.3498,1.641;.0246,-.017,.3769;.2667,-2.4481,-2.0776;.1279,-2.8141,-2.9595;-.4427,-2.8248,-1.4989;.0224,.2105,-1.3915;.1561,-.6991,-1.735;.8773,.6829,-1.5205;.4237,-2.7837,1.7182;.2951,-1.803,1.6749;.4296,-3.0168,2.6544;-2.7163,.6574,-1.6489;-3.0271,-.1071,-1.1226;-2.9433,1.9196,-.4604;-1.7398,.5765,-1.6345;-3.6797,3.1178,.2218; 0.2938626 0.2874082 0.1971087 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= 510 RedAO= T EigKep= 9.03D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23005582439 -1147.23005582 1 1.143319579592e+03 -5.634787543162e+03 1.882725843272e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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. PT17613.400S Thu Jul 18 17:07:42 2024 -19.12868 -19.12858 -19.12823 -19.12789 -19.12656 -19.12655 -19.12534 -19.11734 -19.11697 -19.11572 -19.11425 -19.11353 -19.11315 -19.11305 -19.11270 -1.02932 -1.02468 -1.02295 -1.01779 -1.01660 -1.01607 -1.01326 -1.00648 -1.00538 -1.00131 -1.00090 -0.99403 -0.99233 -0.99038 -0.98811 -0.54514 -0.54348 -0.54072 -0.53919 -0.53809 -0.53622 -0.53244 -0.52919 -0.52789 -0.52599 -0.52329 -0.52151 -0.52039 -0.51858 -0.51728 -0.44664 -0.43835 -0.43589 -0.42917 -0.41784 -0.41341 -0.40156 -0.39835 -0.39532 -0.39270 -0.39075 -0.38179 -0.37805 -0.37281 -0.36119 -0.33013 -0.32974 -0.32857 -0.32758 -0.32606 -0.32551 -0.32326 -0.32303 -0.31915 -0.31788 -0.31712 -0.31670 -0.31545 -0.31442 -0.31183 -0.00129 0.02786 0.02886 0.04413 0.05743 0.05927 0.07083 0.07611 0.08413 0.09416 0.09908 0.10701 0.10919 0.11346 0.11607 0.12352 0.12592 0.12839 0.13708 0.14423 0.14774 0.15020 0.15265 0.15743 0.16337 0.16545 0.16782 0.17284 0.18287 0.18742 0.18962 0.19326 0.19797 0.20117 0.20470 0.20721 0.21074 0.21538 0.21988 0.22192 0.22623 0.22873 0.23658 0.24037 0.24281 0.24642 0.24785 0.25223 0.25462 0.25866 0.26455 0.26587 0.27026 0.27077 0.27487 0.27805 0.27921 0.28087 0.28623 0.28824 0.29146 0.29356 0.29716 0.29964 0.30066 0.30151 0.30691 0.30761 0.31296 0.32660 0.33051 0.34190 0.35918 0.36760 0.37437 0.38052 0.39414 0.40382 0.42072 0.43405 0.45252 0.45938 0.47332 0.48298 0.48972 0.50611 0.51361 0.51768 0.52312 0.52957 0.53453 0.54071 0.54397 0.54881 0.55219 0.55927 0.56852 0.57179 0.57301 0.58417 0.58880 0.59966 0.60796 0.61526 0.61810 0.62093 0.62791 0.64597 0.65372 0.66066 0.66598 0.66658 0.67262 0.68429 0.68693 0.69230 0.69906 0.71343 0.73758 0.76110 0.94073 0.94339 0.95311 0.96592 0.97332 0.97947 0.98183 0.99031 1.00077 1.00435 1.01719 1.01799 1.02981 1.03247 1.03839 1.04166 1.04582 1.04969 1.05709 1.06068 1.06282 1.06965 1.06996 1.07819 1.08057 1.08409 1.08874 1.09358 1.10390 1.10453 1.10763 1.11567 1.12109 1.12451 1.12709 1.13277 1.14190 1.14415 1.15544 1.16343 1.17676 1.18374 1.18512 1.22224 1.23427 1.24505 1.26440 1.27036 1.27222 1.27437 1.28344 1.29575 1.30048 1.30457 1.31542 1.31961 1.32182 1.32797 1.33371 1.34825 1.35085 1.35554 1.36142 1.36952 1.38217 1.39108 1.40034 1.41059 1.41952 1.42724 1.43394 1.44263 1.44735 1.44977 1.45780 1.46574 1.47523 1.48224 1.49128 1.49313 1.50960 1.51445 1.52460 1.52924 1.53205 1.54755 1.55908 1.57554 1.57740 1.58271 1.59495 1.60114 1.61568 1.62146 1.63898 1.64354 1.64974 1.65604 1.66492 1.68028 1.69749 1.70509 1.71939 1.72372 1.73336 1.73495 1.74679 1.75730 1.75955 1.76731 1.78146 1.78660 1.79797 1.81462 1.82126 1.82770 1.83708 1.85959 1.87303 1.88582 2.03152 2.03915 2.04394 2.04794 2.06465 2.06536 2.09427 2.17533 2.20957 2.24236 2.25250 2.27380 2.28723 2.29866 2.30892 2.32660 2.33371 2.34702 2.35769 2.36176 2.37315 2.38968 2.39566 2.40745 2.41801 2.44366 2.44739 2.46996 2.48798 2.50131 2.55138 2.55300 2.56229 2.57500 2.57919 2.58464 2.61342 2.68019 2.68788 2.69830 2.70895 2.71576 2.72102 2.73559 2.74258 2.75200 2.75271 2.76593 2.77099 2.78181 2.78809 2.81121 2.81988 2.82470 2.85221 2.85657 2.86147 2.89258 2.93136 2.95771 3.06300 3.07691 3.08103 3.08169 3.08704 3.09384 3.09667 3.09811 3.10436 3.10938 3.11402 3.11887 3.12366 3.12755 3.13142 3.14181 3.14408 3.14623 3.15203 3.15450 3.16042 3.16335 3.18041 3.18749 3.19164 3.19879 3.20335 3.20432 3.21303 3.22229 3.29266 3.30722 3.30992 3.31113 3.31760 3.31959 3.32504 3.33040 3.34394 3.35465 3.35855 3.37140 3.38046 3.38702 3.39403 3.69073 3.69847 3.70348 3.71560 3.71848 3.72143 3.72727 3.74216 3.75156 3.75307 3.75971 3.76273 3.77085 3.78901 3.80743 3.91367 3.91690 3.92006 3.92265 3.93023 3.93249 3.94016 3.94277 3.95107 3.95894 3.96109 3.96831 3.96990 3.99266 4.02442 5.00628 5.01737 5.01993 5.02469 5.02895 5.03751 5.04131 5.04830 5.05759 5.06062 5.06751 5.07987 5.08452 5.14216 5.18759 5.37518 5.40746 5.40797 5.42093 5.43116 5.44519 5.45021 5.45431 5.46192 5.47451 5.48378 5.52085 5.53064 5.53865 5.57173 5.65426 5.66521 5.66967 5.67408 5.67520 5.68130 5.68284 5.69115 5.70657 5.71645 5.73074 5.74972 5.77243 5.79453 5.80956 49.88687 49.89281 49.90236 49.91177 49.91393 49.92021 49.92637 49.93132 49.93852 49.94758 49.95314 49.96221 49.96490 49.97793 50.00022 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 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 -0.755475 0.416681 0.312275 -0.751079 0.342539 -0.768900 0.378464 0.406716 0.386406 -0.786674 0.352668 -0.690581 0.399237 -0.790263 0.405157 0.393393 -0.710622 0.358936 0.358204 -0.750163 0.368669 0.384113 -0.781493 0.353656 0.411663 -0.743402 0.387112 0.367413 -0.838506 0.447474 0.409209 -0.759267 0.355087 0.388654 -0.873914 0.435038 0.434175 -0.774422 0.415253 0.354226 -0.732112 0.370581 0.405020 0.367723 0.341132 -0.00000 -1.2178 0.9179 -0.5068 1.6070 -83.3729 -103.5689 -114.2966 0.5222 -0.4671 0.6207 17.0399 -3.1561 -13.8838 0.5222 -0.4671 0.6207 -42.4506 113.5904 -28.1581 -2.0386 31.9521 12.6603 7.8114 -80.7152 27.4861 -1.5966 -2109.8610 -3055.7092 -1146.7946 -35.7923 -44.7248 108.3125 70.1520 9.4382 9.2796 -863.9241 -928.5729 -574.2188 1.0540 16.7798 -35.8941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2300558 RMSD=7.985e-09 Dipole=0.414989,0.4078386,0.2473735 Quadrupole=12.4027565,-2.0724944,-10.3302621,2.0358805,-0.0596137,0.4389757 PG=C01 [X(H30O15)] 0 2.4379817464 3.010778527 0.0526024249 0 -1.5238211232 3.3178403376 0.3283973438 0 -0.0696625819 2.6407571795 1.7721215978 0 3.5794287461 -0.7764461781 -0.270699165 0 4.5254787173 -0.8735611003 -0.4357759432 0 2.4431616167 1.0448670387 -1.9734253767 0 2.5060974532 1.8243989573 -1.3870623029 0 3.2447203837 -0.150374333 -0.9592010078 0 1.5215791712 0.728575495 -1.844645648 0 -2.3966834608 3.0840499082 -0.0668084864 0 -2.946944003 3.8740987911 -0.0064823825 0 -0.0413897545 3.451779671 1.2471617824 0 0.8084461257 3.3916919531 0.7606451476 0 -2.582833096 0.9465881616 -1.8635176422 0 -2.5711820607 1.7355429976 -1.2865085487 0 -3.0083862319 0.2494216654 -1.3242721066 0 -1.8968527293 -3.1945589707 -0.0949114229 0 -1.3192557427 -3.0822066878 -0.8767792534 0 -1.2848809621 -3.0641725238 0.657478714 0 -2.689864541 0.8568438922 1.6516518215 0 -2.690073615 1.6643422222 1.1003683427 0 -3.0684229216 0.1665379329 1.0686318855 0 -3.5723056391 -1.0615202136 -0.17237639 0 -4.4807120967 -1.386249412 -0.1837220989 0 -2.9900693461 -1.8621800815 -0.1407438362 0 2.0213544109 -3.0839804922 -0.1353755309 0 2.5952254591 -2.2913212961 -0.1928855006 0 1.3973628027 -2.9935736448 -0.8841513213 0 -0.0359316237 0.0184227014 -1.3667698804 0 -0.9151028597 0.3913117428 -1.610004321 0 -0.0226074355 0.0215228307 -0.3811966914 0 0.1321224934 -2.6822285076 1.7773299594 0 0.3289863837 -3.1200577329 2.6142438577 0 0.8922652858 -2.8718028382 1.1720203689 0 -0.0552097953 0.0421222128 1.4013959353 0 -0.0404864075 -0.910495948 1.6371920358 0 -0.9748070373 0.3537202882 1.568233725 0 0.0271515212 -2.6010258931 -2.0342684081 0 -0.0036576774 -1.6239080271 -1.8778203897 0 0.0577867067 -2.723151504 -2.9908279837 0 2.5761800944 0.888787012 1.7553742577 0 3.0053442383 0.249305785 1.1512738148 0 2.595934431 2.2989064735 0.7218175717 0 1.6254007358 0.6549169521 1.7149137324 0 3.1292365074 3.6696771919 0.1927356671 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.438,3.0108,.0526;-1.5238,3.3178,.3284;-.0697,2.6408,1.7721;3.5794,-.7764,-.2707;4.5255,-.8736,-.4358;2.4432,1.0449,-1.9734;2.5061,1.8244,-1.3871;3.2447,-.1504,-.9592;1.5216,.7286,-1.8446;-2.3967,3.084,-.0668;-2.9469,3.8741,-.0065;-.0414,3.4518,1.2472;.8084,3.3917,.7606;-2.5828,.9466,-1.8635;-2.5712,1.7355,-1.2865;-3.0084,.2494,-1.3243;-1.8969,-3.1946,-.0949;-1.3193,-3.0822,-.8768;-1.2849,-3.0642,.6575;-2.6899,.8568,1.6517;-2.6901,1.6643,1.1004;-3.0684,.1665,1.0686;-3.5723,-1.0615,-.1724;-4.4807,-1.3862,-.1837;-2.9901,-1.8622,-.1407;2.0214,-3.084,-.1354;2.5952,-2.2913,-.1929;1.3974,-2.9936,-.8842;-.0359,.0184,-1.3668;-.9151,.3913,-1.61;-.0226,.0215,-.3812;.1321,-2.6822,1.7773;.329,-3.1201,2.6142;.8923,-2.8718,1.172;-.0552,.0421,1.4014;-.0405,-.9105,1.6372;-.9748,.3537,1.5682;.0272,-2.601,-2.0343;-.0037,-1.6239,-1.8778;.0578,-2.7232,-2.9908;2.5762,.8888,1.7554;3.0053,.2493,1.1513;2.5959,2.2989,.7218;1.6254,.6549,1.7149;3.1292,3.6697,.1927; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF2/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 15-agua/ CONF2 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1461.5474970194 45 45 45 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) -0.0499426244 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.983244 0.000000 3.062996 2.158091 0.000000 3.968689 6.570027 5.400580 0.000000 4.436694 7.399043 6.191976 0.965242 0.000000 2.823052 5.118764 4.784378 2.739993 3.221921 0.000000 1.866754 4.627463 4.157093 3.026996 3.501690 0.977473 0.000000 3.415767 6.035347 5.122077 0.988954 1.561190 1.760611 2.151362 0.000000 3.106090 4.549821 4.389703 2.996188 3.684449 0.982822 1.542559 2.127388 0.000000 4.836695 0.986273 2.998866 7.117508 7.982177 5.587267 5.231353 6.563787 4.905277 0.000000 5.454011 1.564240 3.600460 8.018162 8.863502 6.397394 5.986897 7.445856 5.765489 0.964678 0.000000 2.787245 1.749191 0.966509 5.769933 6.511309 4.726352 4.009638 5.351829 4.406584 2.721976 3.192526 0.000000 1.817087 2.373134 1.535598 5.110322 5.782745 3.956643 3.154532 4.630285 3.793190 3.324482 3.863180 0.981086 0.000000 5.756820 3.398358 4.733298 6.593890 7.475258 5.028157 5.186017 5.998458 4.110242 2.798492 3.485897 4.734052 4.936146 0.000000 5.339585 2.491696 4.053669 6.721010 7.608795 5.108085 5.079052 6.122788 4.251611 1.826633 2.520533 3.970492 4.284338 0.977510 0.000000 6.259696 3.788198 4.893080 6.749943 7.668744 5.547387 5.735331 6.276500 4.584862 3.160777 3.857283 5.066600 5.365534 0.978735 1.549558 0.000000 7.570916 6.536795 6.393383 5.988976 6.837365 6.351163 6.800409 6.037370 5.489830 6.298536 7.146778 7.029774 7.171424 4.554957 5.116691 3.822020 0.000000 7.218383 6.515742 6.428878 5.448025 6.263667 5.691323 6.242475 5.425156 4.850687 6.311864 7.197011 6.988351 7.008540 4.336066 4.994588 3.762068 0.978549 0.000000 7.150567 6.394957 5.938468 5.454972 6.305098 6.140372 6.515351 5.623270 5.340579 6.289780 7.165396 6.659702 6.787551 4.911853 5.335815 4.228204 0.978571 1.534749 0.000000 5.787158 3.027732 3.172116 6.757744 7.707972 6.286851 6.096554 6.561276 5.475108 2.828340 3.452438 3.729842 4.411068 3.517943 3.069036 3.053939 4.482546 4.877259 4.282141 0.000000 5.404411 2.165673 2.875968 6.866144 7.801595 6.015153 5.763083 6.538869 5.223676 1.861169 2.484779 3.198751 3.916477 3.051441 2.390896 2.825280 5.066243 5.321464 4.952734 0.977736 0.000000 6.280327 3.586704 3.950851 6.846675 7.811043 6.356346 6.313019 6.638397 5.465454 3.201927 3.862206 4.470751 5.052384 3.072747 2.873275 2.395092 3.744781 4.171157 3.713160 0.979664 1.545177 0.000000 7.263456 4.860644 5.454946 7.158089 8.104247 6.623178 6.837468 6.922508 5.652308 4.310335 4.977844 5.903586 6.316060 2.805622 3.172870 1.833968 2.713484 3.107345 3.151442 2.790323 3.135050 1.817175 0.000000 8.201099 5.579779 6.284860 8.083644 9.024292 7.553370 7.782789 7.862001 6.577131 4.933601 5.482255 6.720233 7.189976 3.444675 3.822045 2.478713 3.155028 3.653958 3.706262 3.406934 3.763161 2.444197 0.964769 0.000000 7.297044 5.403942 5.697743 6.659881 7.586032 6.428814 6.734391 6.517112 5.474511 4.982245 5.738012 6.233712 6.545563 3.320086 3.798928 2.420731 1.724081 2.195867 2.233744 3.270458 3.750562 2.363139 0.990483 1.565367 0.000000 6.111874 7.332576 6.386198 2.787584 3.353630 4.539133 5.088603 3.283498 4.207964 7.587382 8.550758 6.991601 6.648935 6.358498 6.756057 6.150068 3.919976 3.421894 3.400030 6.396808 6.802293 6.158030 5.948172 6.720230 5.158216 0.000000 5.310109 6.978608 5.940394 1.808192 2.407263 3.784653 4.286392 2.364897 3.605663 7.336870 8.292333 6.481411 6.033112 6.331458 6.641040 6.255867 4.583034 4.051712 4.046683 6.422261 6.727122 6.301540 6.288980 7.133592 5.602000 0.980278 0.000000 6.165439 7.059571 6.399503 3.170708 3.805339 4.311521 4.969414 3.391481 3.846085 7.211126 8.173630 6.939386 6.619954 5.685595 6.186743 5.488292 3.393398 2.718074 3.094518 6.161286 6.507045 5.808865 5.379318 6.133992 4.591543 0.978879 1.551091 0.000000 4.133891 3.996694 4.090283 3.860572 4.740132 2.750913 3.118313 3.310179 1.777223 4.081803 5.019025 4.315160 4.076495 2.755895 3.063077 2.981720 3.924781 3.391300 3.893565 4.105750 3.979986 3.892187 3.885717 4.809239 3.710355 3.920926 3.692683 3.370367 0.000000 4.568265 3.562655 4.148922 4.833033 5.707770 3.440516 3.715919 4.245126 2.471077 3.439095 4.339293 4.277059 4.194387 1.775929 2.157361 2.117454 4.014699 3.572994 4.149528 3.742312 3.480984 3.444184 3.352346 4.231734 3.397416 4.782778 4.639736 4.163149 0.985470 0.000000 3.895938 3.690918 3.391074 3.691020 4.635649 3.108447 3.264426 3.322509 2.241901 3.887692 4.851237 3.797179 3.654106 3.099641 3.201982 3.139459 3.733355 3.400005 3.491947 3.456081 3.465439 3.376392 3.717115 4.679264 3.523065 3.725904 3.498251 3.370473 0.985668 1.563093 0.000000 6.379812 6.390804 5.326812 4.439634 5.241249 5.770642 5.996568 4.856661 5.165548 6.560920 7.459763 6.159321 6.195448 5.813352 6.017613 5.298802 2.807937 3.051357 1.846035 4.528183 5.226447 4.342950 4.488968 5.177213 3.754939 2.718280 3.178275 2.963318 4.148147 4.692266 3.463156 0.000000 6.971156 7.078455 5.835673 4.937690 5.653310 6.546987 6.722940 5.485438 6.009655 7.287542 8.155866 6.722733 6.787385 6.713170 6.870495 6.164686 3.507055 3.860748 2.537050 5.084859 5.856366 4.973230 5.217558 5.828199 4.493144 3.228904 3.701705 3.660081 5.082489 5.632206 4.354975 0.964818 0.000000 6.184424 6.697825 5.627943 3.700379 4.447271 5.257320 5.586383 4.181187 4.739096 6.915494 7.850833 6.392578 6.277549 5.989233 6.266376 5.584676 3.080336 3.022032 2.245379 5.192736 5.780562 4.992920 5.001692 5.737054 4.220807 1.740444 2.258318 2.120800 3.957323 4.653403 3.408931 0.990028 1.568095 0.000000 4.104652 3.746795 2.624986 4.083694 5.019600 4.317033 4.184771 4.061898 3.673454 4.109921 5.002828 3.413172 3.517965 4.226890 4.052483 4.024114 4.013314 4.068086 3.422656 2.769080 3.108814 3.034084 4.008085 4.913035 3.823344 4.055404 3.874468 4.068064 2.768334 3.151171 1.783010 2.756539 3.408517 3.072667 0.000000 4.902053 4.668196 3.553935 4.094118 5.014638 4.798803 4.807375 4.255776 4.153288 4.940818 5.834510 4.379677 4.471895 4.708212 4.685506 4.350185 3.415146 3.559723 2.673327 3.184793 3.733401 3.263688 3.971284 4.822621 3.573066 3.480980 3.493256 3.572645 3.144312 3.606098 2.223257 1.785628 2.444034 2.221066 0.981477 0.000000 4.583037 3.259543 2.468075 5.039843 5.981256 4.970266 4.797225 4.944335 4.245021 3.485656 4.331526 3.251511 3.614065 3.835904 3.550690 3.537360 4.025730 4.231114 3.550720 1.789278 2.208793 2.160525 3.432146 4.288148 3.448493 4.867962 4.779427 4.779724 3.099703 3.179021 2.194839 3.238209 3.855016 3.747925 0.985184 1.573516 0.000000 6.454416 6.559015 6.478755 4.365540 5.076836 4.374168 5.113554 4.184998 3.654520 6.485828 7.408401 6.885415 6.658426 4.407578 5.110412 4.224173 2.795564 1.839600 3.030089 5.738035 5.950011 5.183626 4.335068 5.022055 3.637987 2.795690 3.175155 1.831486 2.703894 3.165743 3.100465 3.813908 4.687128 3.331971 4.335528 4.042535 4.765760 0.000000 5.582872 5.621314 5.613716 4.017404 4.812025 3.621937 4.293080 3.683358 2.803859 5.583118 6.510985 5.960666 5.725142 3.641401 4.269396 3.583877 3.038074 2.204431 3.184908 5.082028 5.186427 4.613032 3.995005 4.792751 3.463071 3.044437 3.168381 2.196866 1.720309 2.227907 2.224339 3.807703 4.746341 3.414886 3.678529 3.586868 4.090163 0.990043 0.000000 6.914170 7.071939 7.174500 4.857028 5.468962 4.574176 5.408004 4.572006 3.920566 6.949669 7.839543 7.490005 7.213068 4.659473 5.449416 4.584214 3.525503 2.548405 3.902460 6.474455 6.598388 5.882406 4.886948 5.501375 4.260713 3.484165 3.801783 2.511111 3.187880 3.543031 3.788123 4.768913 5.625648 4.248265 5.191449 4.971312 5.596287 0.964811 1.565534 0.000000 2.724221 4.974593 3.173352 2.807932 3.421517 3.734435 3.279510 2.982570 3.754730 5.733141 6.520822 3.698497 3.221630 6.301995 6.038657 6.409399 6.332874 6.153978 5.633743 5.267163 5.363203 5.731911 6.732295 7.663916 6.492012 4.434597 3.729500 4.840396 4.162745 4.874660 3.474303 4.327361 4.675294 4.161479 2.786818 3.177787 3.595946 5.747846 5.115594 6.474167 0.000000 3.025675 5.532302 3.944637 1.844925 2.467867 3.273028 3.028748 2.161284 3.377394 6.221045 7.064649 4.421269 3.854029 6.387714 6.264929 6.503329 6.119209 5.823585 5.443253 5.749338 5.868791 6.074893 6.836358 7.778065 6.486345 3.706009 2.903403 4.152689 3.955150 4.797367 3.401300 4.152258 4.544863 3.769198 3.077739 3.295200 4.003294 5.209770 4.662449 5.889024 0.978803 0.000000 0.989727 4.262088 2.885378 3.377891 3.889436 2.976624 2.163470 3.040678 3.194826 5.115136 5.808197 2.925847 2.095424 5.944103 5.572239 6.308350 7.143553 6.844020 6.620233 5.557320 5.337401 6.062361 7.080906 8.029901 7.018696 5.480912 4.680478 5.659157 4.060729 4.626413 3.641412 5.656517 6.171345 5.462729 3.547318 4.253103 4.153356 6.180938 5.376288 6.741439 1.748447 2.133755 0.000000 2.995605 4.350998 2.611527 3.132042 3.920735 3.797978 3.430098 3.228247 3.561835 5.025175 5.850869 3.289289 3.011309 5.531679 5.271394 5.556353 5.522699 5.417930 4.839373 4.320450 4.474363 4.763211 5.790006 6.712361 5.575106 4.190430 3.641508 4.485379 3.558360 4.192699 2.740584 3.656544 4.091445 3.642797 1.816112 2.287299 2.621701 5.216506 4.555723 6.001064 0.979956 1.544815 2.151947 0.000000 0.965204 4.668312 3.712963 4.492823 4.794323 3.471683 2.507811 3.991627 3.922444 5.562923 6.082881 3.348457 2.405382 6.653655 6.198694 7.188176 8.512465 8.156033 8.065057 6.625889 6.221699 7.172877 8.211468 9.144147 8.255820 6.851785 5.997281 6.968356 5.077598 5.509468 4.855157 7.200023 7.733408 6.982406 4.976014 5.754267 5.452590 7.341948 6.490321 7.774133 3.237447 3.554305 1.563122 3.696935 0.000000 H30O15 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8896,2.5671,.2862;.9666,3.5368,.0517;-.3854,2.8027,-1.4617;-3.4048,-1.3664,.1718;-4.3202,-1.6325,.3236;-2.5451,.4091,2.0734;-2.7421,1.2297,1.5802;-3.1626,-.7768,.9279;-1.5871,.2619,1.9101;1.8724,3.4032,.4184;2.2881,4.2732,.4497;-.5339,3.5338,-.8473;-1.3546,3.283,-.3717;2.4293,1.1338,1.9583;2.2815,1.9709,1.4755;2.9514,.5799,1.3431;2.3838,-2.8362,-.2744;1.8094,-2.9076,.5146;1.7459,-2.7215,-1.0075;2.4881,1.4616,-1.5439;2.3687,2.1908,-.9036;2.9823,.7796,-1.0435;3.6976,-.4841,.049;4.6463,-.6576,.024;3.2505,-1.3592,-.0748;-1.5003,-3.3628,-.2257;-2.1925,-2.6844,-.0782;-.8859,-3.2586,.5292;.0554,-.1296,1.3556;.8677,.3498,1.641;.0246,-.017,.3769;.2667,-2.4481,-2.0776;.1279,-2.8141,-2.9595;-.4427,-2.8248,-1.4989;.0224,.2105,-1.3915;.1561,-.6991,-1.735;.8773,.6829,-1.5205;.4237,-2.7837,1.7182;.2951,-1.803,1.6749;.4296,-3.0168,2.6544;-2.7163,.6574,-1.6489;-3.0271,-.1071,-1.1226;-2.9433,1.9196,-.4604;-1.7398,.5765,-1.6345;-3.6797,3.1178,.2218; 0.2938626 0.2874082 0.1971087 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= 855 RedAO= T EigKep= 4.91D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 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= 945 945 945 945 945 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24185600301 -1147.26961682958 -0.027760826568 -1147.26972673328 -0.000109903699 -1147.26974573579 -0.000019002508 -1147.26975578483 -0.000010049041 -1147.26975587067 -0.000000085846 -1147.26975589183 -0.000000021159 -1147.26975589236 -0.000000000526 -1147.26975589 8 1.143217278320e+03 -5.635140429351e+03 1.883141330664e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.89026 0.89521 0.89947 0.90449 0.90591 0.90988 0.91675 0.92026 0.92595 0.93292 0.93562 0.93851 0.94015 0.94898 0.95192 0.95553 0.96484 0.97064 0.97502 0.97922 0.98035 0.98918 0.99108 0.99903 1.00264 1.00580 1.00800 1.01637 1.02084 1.02439 1.02802 1.03281 1.03460 1.04307 1.04802 1.04962 1.05688 1.05990 1.06132 1.06886 1.07240 1.07829 1.08035 1.08314 1.08872 1.09261 1.09476 1.10083 1.10419 1.10879 1.11229 1.11884 1.12798 1.13237 1.13450 1.13984 1.14614 1.14859 1.15182 1.15936 1.16695 1.16879 1.18489 1.19137 1.19304 1.20224 1.20617 1.21464 1.21823 1.21981 1.23246 1.23422 1.24106 1.24603 1.24853 1.25997 1.26491 1.27187 1.28125 1.28743 1.29367 1.29920 1.30437 1.31160 1.31717 1.32704 1.33418 1.33755 1.34436 1.34847 1.35344 1.36369 1.37122 1.38194 1.39078 1.39789 1.40142 1.41448 1.41824 1.42458 1.43247 1.44236 1.44406 1.44920 1.46027 1.46507 1.47084 1.47790 1.48482 1.49758 1.50247 1.50400 1.51174 1.52352 1.53191 1.53433 1.54173 1.54811 1.55860 1.56178 1.56385 1.56786 1.58014 1.58338 1.58963 1.59694 1.60567 1.61160 1.62561 1.63135 1.64897 1.65499 1.66222 1.66659 1.68101 1.69392 1.70617 1.71113 1.72651 1.74123 1.74843 1.77208 1.78835 1.79893 1.81012 1.81640 1.83291 1.85020 1.85399 1.86531 1.88008 1.90757 1.93263 1.94230 1.95797 1.97185 1.99891 2.02799 2.04193 2.05417 2.07889 2.09821 2.11233 2.13049 2.15083 2.16066 2.17152 2.19384 2.19723 2.22677 2.23829 2.24048 2.24883 2.26667 2.27821 2.28489 2.29974 2.30733 2.32239 2.33403 2.34895 2.35447 2.36310 2.37707 2.38712 2.40931 2.69848 2.71615 2.72534 2.72816 2.74634 2.75663 2.76360 2.77191 2.78093 2.78306 2.79213 2.80727 2.80994 2.82553 2.82814 2.84610 2.86829 2.87779 2.88790 2.89563 2.90958 2.91426 2.92454 2.96092 2.99708 3.01712 3.03603 3.07184 3.10338 3.12486 3.13374 3.14297 3.14602 3.15742 3.16806 3.17731 3.17965 3.19961 3.20416 3.20751 3.22431 3.22727 3.24279 3.25287 3.26212 3.27411 3.28251 3.29767 3.30380 3.30935 3.31429 3.31806 3.32804 3.33911 3.34122 3.35340 3.35737 3.36392 3.37366 3.37751 3.38493 3.39214 3.39590 3.40914 3.41184 3.41842 3.42138 3.42593 3.44158 3.44686 3.45292 3.45833 3.46397 3.46599 3.47315 3.47459 3.48261 3.48718 3.49087 3.49673 3.50805 3.51152 3.51690 3.52480 3.53165 3.53874 3.54426 3.55085 3.55483 3.55859 3.56433 3.57539 3.57959 3.58289 3.59719 3.60066 3.60861 3.62195 3.62590 3.63411 3.64090 3.65134 3.66421 3.67067 3.71361 3.81316 3.83220 3.83499 3.83916 3.84191 3.87508 3.90859 3.91450 3.94654 3.95507 3.96035 3.96126 3.97534 4.01109 4.02202 4.03635 4.04630 4.05076 4.06271 4.07787 4.08842 4.10258 4.11381 4.13112 4.13679 4.14819 4.15455 4.16027 4.17112 4.17985 4.18804 4.19316 4.20227 4.21491 4.22113 4.23641 4.24025 4.24472 4.24952 4.25683 4.26455 4.27700 4.30131 4.31173 4.31300 4.32184 4.34607 4.35659 4.35953 4.36370 4.37985 4.38187 4.39108 4.39825 4.40704 4.41478 4.43646 4.43768 4.45538 4.47635 4.63809 4.64347 4.64783 4.65360 4.65756 4.66665 4.69640 4.70066 4.75493 4.75578 4.75966 4.77054 4.78892 4.79691 4.81675 4.84600 4.85582 4.85978 4.86630 4.86909 4.88131 4.88642 4.89140 4.90640 4.91618 4.92235 4.92584 4.93720 4.94485 4.96799 5.03212 5.03585 5.04829 5.05952 5.06132 5.07623 5.08210 5.09116 5.15025 5.15827 5.16238 5.17301 5.17828 5.18263 5.19633 5.19911 5.21281 5.21675 5.22382 5.23175 5.24211 5.24558 5.25332 5.26357 5.27097 5.27288 5.28171 5.28764 5.29170 5.30011 5.30360 5.30880 5.31108 5.31899 5.32614 5.32771 5.33461 5.34199 5.34862 5.35699 5.36301 5.36620 5.37070 5.37578 5.37749 5.38353 5.39228 5.39885 5.40327 5.40993 5.41503 5.41750 5.42367 5.42899 5.43004 5.43780 5.45135 5.45315 5.45930 5.46441 5.46954 5.47855 5.48230 5.48746 5.49395 5.50560 5.51014 5.52592 5.53551 5.54031 5.56358 5.56930 5.57113 5.57428 5.58017 5.58065 5.58473 5.58972 5.59141 5.59889 5.60147 5.60355 5.60601 5.60919 5.61455 5.61757 5.62980 5.63574 5.63692 5.64413 5.64606 5.66552 5.67448 5.69286 5.69850 5.70856 5.71187 5.72954 5.73246 5.74088 5.74436 5.76258 5.77286 5.78202 5.78872 5.80862 5.82307 5.85428 5.86586 5.87201 5.88741 5.90378 5.90729 5.93592 5.95547 5.97146 5.97833 5.98317 6.01285 6.02680 6.94168 6.94859 6.95752 6.96120 6.96523 6.97154 6.98126 6.98979 6.99185 7.00932 7.01165 7.01482 7.02025 7.02486 7.03188 7.03583 7.04412 7.05225 7.05513 7.06429 7.06939 7.08783 7.09316 7.09854 7.11566 7.13408 7.15052 7.15233 7.16476 7.21485 14.36247 14.36652 14.36788 14.37521 14.38128 14.38435 14.38652 14.39014 14.39339 14.39529 14.39724 14.40340 14.40495 14.40576 14.41117 14.41220 14.41439 14.41671 14.42072 14.42361 14.42651 14.43023 14.43905 14.44411 14.44879 14.45605 14.45796 14.46172 14.46533 14.46875 14.47359 14.47483 14.47845 14.48714 14.50060 14.50514 14.50878 14.50988 14.51520 14.51895 14.52272 14.53612 14.54655 14.55760 14.56810 14.66385 14.66629 14.67242 14.68027 14.68440 14.69181 14.69255 14.69460 14.70479 14.70609 14.71234 14.71553 14.71926 14.72785 14.73263 15.05183 15.05587 15.05693 15.06163 15.06605 15.06999 15.07467 15.08002 15.08103 15.08454 15.08695 15.08826 15.09064 15.09100 15.10851 50.02017 50.02325 50.02570 50.02955 50.04200 50.04829 50.05645 50.05926 50.06573 50.07140 50.08167 50.10481 50.11065 50.12508 50.16218 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 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 -0.795196 0.477417 0.307410 -0.754254 0.301218 -0.865951 0.395248 0.462488 0.460861 -0.778495 0.295430 -0.743634 0.450181 -0.861248 0.419411 0.419675 -0.789398 0.377676 0.390841 -0.820524 0.400388 0.422406 -0.774444 0.304930 0.472033 -0.853857 0.434752 0.405663 -0.944609 0.496892 0.474809 -0.771286 0.317566 0.462295 -0.883866 0.444525 0.452062 -0.794225 0.496355 0.319057 -0.831329 0.401451 0.494277 0.413015 0.291984 -0.00000 -1.1945 0.8722 -0.5032 1.5623 -82.7911 -101.8950 -112.6474 0.3035 -0.4792 0.7211 16.3200 -2.7838 -13.5363 0.3035 -0.4792 0.7211 -42.1121 111.4405 -26.9841 -2.1526 30.2532 12.2866 7.8362 -78.6776 26.4768 -1.8234 -2105.2294 -3013.9240 -1130.9641 -38.5507 -43.8331 104.6549 68.9995 8.5359 8.9864 -855.7210 -914.1880 -570.8554 3.0490 17.1559 -34.8877 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2697559 RMSD=6.479e-09 Dipole=0.4088399,0.3889062,0.2437491 Quadrupole=11.836951,-1.7485781,-10.088373,2.0604538,-0.0527604,0.3713345 PG=C01[X(H30O15)] 0 2.4379817464 3.010778527 0.0526024249 0 -1.5238211232 3.3178403376 0.3283973438 0 -0.0696625819 2.6407571795 1.7721215978 0 3.5794287461 -0.7764461781 -0.270699165 0 4.5254787173 -0.8735611003 -0.4357759432 0 2.4431616167 1.0448670387 -1.9734253767 0 2.5060974532 1.8243989573 -1.3870623029 0 3.2447203837 -0.150374333 -0.9592010078 0 1.5215791712 0.728575495 -1.844645648 0 -2.3966834608 3.0840499082 -0.0668084864 0 -2.946944003 3.8740987911 -0.0064823825 0 -0.0413897545 3.451779671 1.2471617824 0 0.8084461257 3.3916919531 0.7606451476 0 -2.582833096 0.9465881616 -1.8635176422 0 -2.5711820607 1.7355429976 -1.2865085487 0 -3.0083862319 0.2494216654 -1.3242721066 0 -1.8968527293 -3.1945589707 -0.0949114229 0 -1.3192557427 -3.0822066878 -0.8767792534 0 -1.2848809621 -3.0641725238 0.657478714 0 -2.689864541 0.8568438922 1.6516518215 0 -2.690073615 1.6643422222 1.1003683427 0 -3.0684229216 0.1665379329 1.0686318855 0 -3.5723056391 -1.0615202136 -0.17237639 0 -4.4807120967 -1.386249412 -0.1837220989 0 -2.9900693461 -1.8621800815 -0.1407438362 0 2.0213544109 -3.0839804922 -0.1353755309 0 2.5952254591 -2.2913212961 -0.1928855006 0 1.3973628027 -2.9935736448 -0.8841513213 0 -0.0359316237 0.0184227014 -1.3667698804 0 -0.9151028597 0.3913117428 -1.610004321 0 -0.0226074355 0.0215228307 -0.3811966914 0 0.1321224934 -2.6822285076 1.7773299594 0 0.3289863837 -3.1200577329 2.6142438577 0 0.8922652858 -2.8718028382 1.1720203689 0 -0.0552097953 0.0421222128 1.4013959353 0 -0.0404864075 -0.910495948 1.6371920358 0 -0.9748070373 0.3537202882 1.568233725 0 0.0271515212 -2.6010258931 -2.0342684081 0 -0.0036576774 -1.6239080271 -1.8778203897 0 0.0577867067 -2.723151504 -2.9908279837 0 2.5761800944 0.888787012 1.7553742577 0 3.0053442383 0.249305785 1.1512738148 0 2.595934431 2.2989064735 0.7218175717 0 1.6254007358 0.6549169521 1.7149137324 0 3.1292365074 3.6696771919 0.1927356671