Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF12 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:3.128,2.9401,-.1102;-1.788,3.1339,.2536;.0992,2.452,-.5071;3.501,-.8541,.1505;4.4565,-.9472,.0791;2.6643,.8001,-1.8076;2.8686,1.6138,-1.2997;3.232,-.2963,-.6221;1.7023,.7006,-1.7085;-2.7292,2.8844,.3716;-3.2147,3.7088,.4711;-.0473,3.2902,-.043;.3036,3.1279,.8398;-2.6971,.9327,-1.684;-2.8245,1.6847,-1.0797;-3.0525,.1695,-1.1838;-1.8484,-3.1864,-.3835;-1.2583,-2.8866,-1.1003;-1.28,-3.1273,.4076;-2.6976,.5907,1.9916;-2.7703,1.4424,1.5235;-3.0505,-.0592,1.3546;-3.5083,-1.1376,-.0573;-4.4078,-1.4713,-.1289;-2.9123,-1.9218,-.1808;1.9919,-3.1294,-.214;2.5903,-2.3665,-.078;1.4325,-2.8619,-.9667;-.0868,.4164,-1.1549;-1.0219,.628,-1.398;-.0945,.2554,-.1798;.076,-2.7184,1.6;.2237,-3.2326,2.3998;.8358,-2.9221,.9956;-.0789,.037,1.531;-.0006,-.9326,1.6429;-1.0103,.2568,1.7705;.1313,-2.1448,-2.0647;.0756,-1.201,-1.7896;.1827,-2.1384,-3.0255;2.5187,1.1431,1.8978;2.9514,.4159,1.4133;2.8981,2.3693,.6562;1.575,.9119,1.8451;2.3262,3.4505,-.266; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372108/Gau-104036.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372108/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF12/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/ CONF12 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 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 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 1.8004 0.9829 0.9632 0.9808 1.7727 0.9693 0.9627 0.9901 1.7801 1.8735 0.9808 1.7117 0.9721 1.8943 0.962 1.8853 1.846 0.9638 0.9732 0.9793 1.7265 1.7847 0.9757 0.976 1.665 1.847 1.8514 0.9746 0.9761 1.7342 1.8346 0.9621 0.9927 0.979 0.9753 1.6861 1.8474 0.9891 0.9883 1.7451 1.7247 0.9622 0.992 1.7879 0.9791 0.9866 1.8972 0.9846 0.9622 0.9751 1.7859 0.973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 10 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 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 35 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 15 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 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 44 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 14 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 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 41 93.0737 99.4146 103.8309 105.4423 114.592 113.9938 103.8577 93.6893 120.8235 95.9471 103.7855 101.0727 106.1858 96.7636 107.17 126.8257 126.4212 88.9778 98.758 100.9169 103.77 103.7435 99.2371 97.4669 164.3963 102.9837 104.0351 103.1475 164.1715 164.1597 103.9692 100.345 98.0712 89.5173 116.4769 110.2874 119.6321 114.2239 106.1414 104.1202 102.9199 97.2756 142.0989 108.6695 86.8397 105.6608 101.3529 102.0384 121.9829 97.075 101.811 106.2077 121.3604 104.6289 103.8594 101.7763 96.5298 105.5648 111.5946 132.8505 93.6526 101.3306 124.3472 104.2328 123.9526 105.9984 94.1445 103.0767 109.3605 164.5813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 10 1 4 6 14 10 20 17 4 26 14 29 26 32 20 29 4 1 10 1 4 6 14 10 20 17 4 26 14 29 26 32 20 29 4 1 2 7 8 9 16 21 22 25 27 28 30 31 34 36 37 39 42 43 2 7 8 9 16 21 22 25 27 28 30 31 34 36 37 39 42 43 12 6 6 29 23 20 23 23 26 38 29 35 32 35 35 38 41 41 12 6 6 29 23 20 23 23 26 38 29 35 32 35 35 38 41 41 17 2 17 26 4 1 3 1 2 1 2 1 1 4 2 4 1 2 17 2 17 26 4 1 3 1 2 1 2 1 1 4 2 4 1 2 -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 -2 170.1158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.6256 178.9888 173.2723 173.0573 173.6042 169.6901 177.1771 173.0193 174.451 178.891 177.9172 176.1465 178.8567 178.0071 179.5892 171.6031 181.7756 178.4988 189.8028 172.523 170.5346 173.2852 189.7959 180.4152 180.1298 179.3013 193.1422 174.6348 178.9926 171.5945 171.8505 187.1133 174.3572 168.4195 172.3254 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 43 43 45 45 7 7 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 11 21 2 2 11 11 15 15 16 30 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 27 27 28 28 28 27 27 27 34 34 34 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 36 37 42 43 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 14 14 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 26 26 26 26 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 41 41 6 6 6 6 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 15 15 15 20 20 20 20 20 20 15 15 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 32 32 32 32 32 32 38 38 38 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 44 44 44 44 44 8 9 8 9 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 14 14 14 22 37 22 37 22 37 10 10 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 19 33 36 19 33 36 18 39 40 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 41 41 41 35 35 -33.4431 67.9834 -137.3828 -35.9563 35.5515 -68.8517 134.8434 30.4402 -83.354 171.9199 153.4609 48.7348 31.6409 -73.0851 -121.1496 139.2774 -6.4925 -106.0655 94.9103 -4.6628 77.8125 -172.7896 -29.3105 80.0875 -135.0319 -25.634 88.5937 -63.4719 -165.1961 -174.4658 33.4686 -68.2556 -154.677 100.1489 -23.3669 -128.541 65.9533 -39.2208 63.9841 -179.9447 -43.186 -114.4999 -15.3691 117.7041 -143.1651 -18.6612 80.4696 65.6375 -34.4596 -25.2432 97.0724 -139.7898 74.7288 -162.9556 -39.8178 -96.5615 57.3558 162.5299 158.5316 -47.5511 57.6229 -16.0592 91.2931 17.3743 -90.6508 -1.2797 -99.214 126.1658 105.5512 7.6169 -127.0034 45.373 -59.9376 -178.452 -162.8451 -48.6968 57.919 21.8265 -97.4714 132.4075 -79.3777 161.3244 31.2033 -51.3302 -157.9814 56.3852 53.9636 -52.6877 161.6789 135.7513 -97.8647 33.023 30.2524 156.6364 -72.4759 -135.6738 -33.9759 87.0461 -32.7415 68.9565 -170.0216 -91.8034 158.4212 22.3381 105.3316 -4.4438 -140.527 -0.8329 -110.6083 113.3086 159.7437 64.0637 -69.3522 -57.2711 -152.951 73.6331 51.1036 -44.5763 -177.9922 -48.8057 56.1053 -150.016 171.5367 -83.5523 70.3264 50.8637 155.7747 -50.3466 -73.0275 34.7073 174.2431 6.3163 105.5384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1469.6301381511 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= 7.38D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00151 0.00248 0.00305 0.00338 0.00386 0.00423 0.00447 0.00493 0.00576 0.00611 0.00703 0.00719 0.00785 0.00824 0.00883 0.01018 0.01061 0.01199 0.01267 0.01366 0.01508 0.01770 0.01943 0.02044 0.02405 0.02576 0.02671 0.02744 0.03059 0.03116 0.03308 0.03423 0.03514 0.03646 0.03734 0.03856 0.03907 0.04053 0.04103 0.04137 0.04266 0.04304 0.04375 0.04451 0.04589 0.04671 0.04797 0.04946 0.04978 0.05096 0.05174 0.05352 0.05399 0.05510 0.05518 0.05546 0.05617 0.05713 0.05760 0.05850 0.05866 0.05941 0.06003 0.06067 0.06180 0.06259 0.06310 0.06371 0.06451 0.06562 0.06577 0.06638 0.06778 0.06822 0.06972 0.07044 0.07175 0.07395 0.07421 0.07506 0.07668 0.07872 0.07950 0.08231 0.08308 0.08840 0.08960 0.09243 0.09687 0.11269 0.11852 0.12589 0.13279 0.14027 0.14990 0.16659 0.23913 0.38777 0.39154 0.41485 0.43004 0.43252 0.45169 0.45857 0.46831 0.47274 0.47795 0.47920 0.48585 0.48929 0.49481 0.49701 0.50028 0.50211 0.50680 0.50805 0.51869 0.53333 0.53767 0.53905 0.54792 0.54943 0.54986 0.55009 0.55034 0.55152 0.66020 0.81250 -1.39039646e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 3.49882 1.85768 1.83655 1.85570 3.42745 1.85064 1.82408 1.86833 3.38998 3.50497 1.85350 3.32434 1.84478 3.51898 1.82342 3.50625 3.51536 1.82755 1.84645 1.85213 3.33538 3.42403 1.84976 1.84833 3.23708 3.47258 3.49378 1.84644 1.85110 3.38050 3.43884 1.82325 1.87289 1.85402 1.84957 3.27400 3.46461 1.86744 1.86856 3.39281 3.29485 1.82315 1.87177 3.38503 1.85394 1.86144 3.49244 1.85986 1.82345 1.84842 3.45439 1.84868 1.60750 1.64858 1.79751 1.85074 2.05501 2.08313 1.84644 1.64716 1.91584 1.68133 1.80904 1.80397 1.86027 1.75087 1.80234 2.25139 2.24523 1.46458 1.69603 1.69128 1.81398 1.82194 1.72001 1.73192 2.88515 1.80869 1.86259 1.87016 2.94307 2.88479 1.82172 1.82543 1.70779 1.46239 2.10969 1.90683 2.13177 1.97177 1.85680 1.81818 1.86437 1.73063 2.50512 1.91603 1.47634 1.84556 1.71875 1.71269 2.22011 1.68192 1.63099 1.86281 2.17019 1.81158 1.89013 1.72865 1.67733 1.85906 1.87961 2.36822 1.55815 1.78959 2.18740 1.84310 2.17352 1.85776 1.66387 1.81690 1.87663 2.97235 2.87283 3.03624 3.07224 3.07806 3.00499 3.04857 2.99954 3.07030 3.02423 3.04903 3.09203 3.05089 3.07706 3.01224 3.07904 3.12167 2.98684 3.09339 3.16926 3.33639 2.97704 2.96224 3.05646 3.28083 3.11637 3.13086 3.12158 3.29575 3.08005 3.05796 2.94812 3.03591 3.27581 2.93460 2.99375 3.00411 -0.54440 1.26668 -2.34039 -0.52931 0.57367 -1.27157 2.21276 0.36752 -1.49950 2.95472 2.53102 0.70206 0.61016 -1.21880 -2.12586 2.36656 -0.06174 -1.85251 1.67617 -0.11459 1.38404 -3.01760 -0.52238 1.35916 -2.38951 -0.50797 1.68427 -1.16406 -2.86284 -2.89023 0.54463 -1.15415 -2.67088 1.79272 -0.27252 -2.09210 1.19716 -0.62242 0.87763 2.99611 -0.91003 -2.04732 -0.29901 2.04919 -2.48569 -0.32254 1.42577 1.32958 -0.44875 -0.44190 1.70777 -2.38728 1.29794 -2.83558 -0.64744 -1.69092 1.17293 2.93305 2.74523 -0.67410 1.08602 -0.38172 1.58937 0.20270 -1.76290 -0.05747 -1.62781 2.25309 1.85863 0.28830 -2.11399 0.84872 -0.99830 -3.10778 -2.72782 -0.69206 1.12843 0.35942 -1.77043 2.23532 -1.48751 2.66583 0.38839 -0.83236 -2.76194 0.98236 1.02276 -0.90682 2.83748 2.32375 -1.66231 0.69050 0.46341 2.76054 -1.16984 -2.39820 -0.61342 1.54030 -0.51141 1.27337 -2.85609 -1.61598 2.72372 0.32173 1.72141 -0.22206 -2.62405 -0.07079 -2.01426 1.86693 2.73261 1.15283 -1.23326 -1.04147 -2.62126 1.27583 0.81900 -0.76078 3.13631 -0.84987 0.98076 -2.60067 2.94835 -1.50421 1.19755 0.84251 2.67313 -0.90829 -1.16479 0.78020 -3.07811 0.09219 1.84377 -0.00001 -0.00000 0.00000 -0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 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0.00003 0.00005 -0.00036 -0.00034 -0.00036 0.00041 -0.00037 -0.00017 0.00010 -0.00010 0.00017 -0.00004 0.00023 0.00056 0.00045 -0.00003 -0.00048 0.00002 0.00001 -0.00044 0.00007 -0.00002 0.00001 -0.00000 -0.00009 -0.00006 -0.00007 -0.00164 -0.00138 -0.00193 -0.00212 -0.00020 -0.00024 0.00043 -0.00014 -0.00017 0.00050 0.00198 0.00176 0.00181 0.00205 0.00220 0.00223 -0.00027 -0.00044 -0.00003 -0.00038 -0.00055 -0.00014 0.00038 0.00002 -0.00020 0.00031 -0.00004 -0.00026 -0.00030 0.00001 0.00014 -0.00030 0.00001 0.00014 0.00012 0.00013 0.00048 -0.00007 -0.00006 0.00029 0.00039 0.00006 0.00024 0.00042 0.00008 0.00027 0.00048 0.00014 0.00033 -0.00023 -0.00009 -0.00040 -0.00036 -0.00021 -0.00053 -0.00036 -0.00022 -0.00053 -0.00042 -0.00007 -0.00021 -0.00036 -0.00001 -0.00015 -0.00045 -0.00010 -0.00024 -0.00069 -0.00048 -0.00061 0.00056 0.00060 3.49893 1.85767 1.83657 1.85563 3.42795 1.85065 1.82407 1.86835 3.38981 3.50503 1.85351 3.32412 1.84481 3.51859 1.82341 3.50633 3.51532 1.82755 1.84644 1.85213 3.33566 3.42390 1.84979 1.84832 3.23703 3.47233 3.49400 1.84644 1.85112 3.38038 3.43864 1.82325 1.87288 1.85403 1.84957 3.27380 3.46461 1.86742 1.86854 3.39260 3.29475 1.82315 1.87180 3.38476 1.85397 1.86145 3.49250 1.85988 1.82345 1.84841 3.45468 1.84871 1.60728 1.64821 1.79744 1.85076 2.05486 2.08314 1.84656 1.64703 1.91598 1.68134 1.80904 1.80362 1.86049 1.75104 1.80244 2.25177 2.24479 1.46419 1.69609 1.69146 1.81394 1.82199 1.72005 1.73200 2.88508 1.80869 1.86269 1.87035 2.94328 2.88462 1.82163 1.82555 1.70793 1.46243 2.10994 1.90707 2.13133 1.97172 1.85683 1.81815 1.86419 1.73077 2.50499 1.91615 1.47641 1.84556 1.71870 1.71270 2.22038 1.68198 1.63054 1.86278 2.17027 1.81167 1.89044 1.72883 1.67708 1.85920 1.87952 2.36806 1.55799 1.78963 2.18720 1.84335 2.17360 1.85779 1.66388 1.81687 1.87678 2.97222 2.87260 3.03645 3.07230 3.07829 3.00482 3.04870 2.99926 3.07000 3.02421 3.04881 3.09207 3.05094 3.07717 3.01222 3.07863 3.12151 2.98689 3.09380 3.16932 3.33627 2.97714 2.96240 3.05645 3.28018 3.11646 3.13107 3.12164 3.29588 3.07997 3.05805 2.94821 3.03576 3.27606 2.93454 2.99373 3.00416 -0.54479 1.26595 -2.34071 -0.52996 0.57388 -1.27136 2.21254 0.36730 -1.49947 2.95479 2.53116 0.70224 0.61017 -1.21876 -2.12587 2.36646 -0.06170 -1.85255 1.67616 -0.11469 1.38394 -3.01755 -0.52243 1.35927 -2.38966 -0.50796 1.68421 -1.16407 -2.86289 -2.89030 0.54460 -1.15422 -2.67165 1.79198 -0.27249 -2.09205 1.19680 -0.62276 0.87728 2.99652 -0.91040 -2.04749 -0.29891 2.04909 -2.48552 -0.32259 1.42599 1.33014 -0.44830 -0.44193 1.70729 -2.38725 1.29794 -2.83603 -0.64738 -1.69095 1.17294 2.93304 2.74514 -0.67416 1.08594 -0.38335 1.58799 0.20076 -1.76502 -0.05768 -1.62805 2.25352 1.85849 0.28812 -2.11349 0.85071 -0.99654 -3.10597 -2.72577 -0.68987 1.13065 0.35915 -1.77087 2.23529 -1.48789 2.66528 0.38825 -0.83197 -2.76191 0.98216 1.02308 -0.90686 2.83722 2.32345 -1.66230 0.69064 0.46311 2.76055 -1.16970 -2.39808 -0.61329 1.54078 -0.51148 1.27331 -2.85580 -1.61559 2.72378 0.32198 1.72183 -0.22198 -2.62378 -0.07031 -2.01412 1.86726 2.73238 1.15274 -1.23367 -1.04183 -2.62147 1.27531 0.81864 -0.76100 3.13578 -0.85029 0.98068 -2.60088 2.94799 -1.50422 1.19740 0.84206 2.67303 -0.90853 -1.16549 0.77972 -3.07872 0.09274 1.84437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.001320 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.905789e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 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 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 1.8515 0.983 0.9719 0.982 1.8137 0.9793 0.9653 0.9887 1.7939 1.8547 0.9808 1.7592 0.9762 1.8622 0.9649 1.8554 1.8602 0.9671 0.9771 0.9801 1.765 1.8119 0.9789 0.9781 1.713 1.8376 1.8488 0.9771 0.9796 1.7889 1.8198 0.9648 0.9911 0.9811 0.9788 1.7325 1.8334 0.9882 0.9888 1.7954 1.7436 0.9648 0.9905 1.7913 0.9811 0.985 1.8481 0.9842 0.9649 0.9781 1.828 0.9783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 10 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 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 35 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 15 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 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 44 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 14 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 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 41 92.103 94.4568 102.9896 106.0394 117.7431 119.3546 105.7931 94.3754 109.7697 96.3328 103.6506 103.3597 106.5858 100.3175 103.2667 128.9951 128.642 83.9142 97.1755 96.903 103.9333 104.3892 98.5496 99.2317 165.3071 103.6302 106.7185 107.152 168.6255 165.286 104.3768 104.5895 97.849 83.7888 120.8763 109.2531 122.1412 112.9743 106.3869 104.1738 106.8205 99.1579 143.533 109.7803 84.588 105.7429 98.4772 98.1297 127.2032 96.3672 93.4489 106.7312 124.343 103.7961 108.2967 99.0441 96.1041 106.5163 107.6939 135.6892 89.2756 102.5358 125.3289 105.6018 124.5333 106.4417 95.333 104.1005 107.523 170.3032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 1 4 6 14 10 20 17 4 26 14 29 26 32 20 29 4 1 10 1 4 6 14 10 20 17 4 26 14 29 26 32 20 29 4 2 7 8 9 16 21 22 25 27 28 30 31 34 36 37 39 42 43 2 7 8 9 16 21 22 25 27 28 30 31 34 36 37 39 42 12 6 6 29 23 20 23 23 26 38 29 35 32 35 35 38 41 41 12 6 6 29 23 20 23 23 26 38 29 35 32 35 35 38 41 17 2 17 26 4 1 3 1 2 1 2 1 1 4 2 4 1 2 17 2 17 26 4 1 3 1 2 1 2 1 1 4 2 4 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 -2 164.6012 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.9636 176.0265 176.3601 172.173 174.67 171.8613 175.9151 173.2756 174.6968 177.1601 174.8033 176.3025 172.5887 176.4163 178.8586 171.1333 177.238 181.5855 191.161 170.5716 169.7236 175.1222 187.978 178.5548 179.3849 178.8535 188.8326 176.4737 175.2084 168.915 173.9447 187.6898 168.1405 171.529 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 43 43 45 45 7 7 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 11 21 2 2 11 11 15 15 16 30 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 27 27 28 28 28 27 27 27 34 34 34 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 36 37 42 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 14 14 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 26 26 26 26 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 41 6 6 6 6 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 15 15 15 20 20 20 20 20 20 15 15 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 32 32 32 32 32 32 38 38 38 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 44 44 44 44 8 9 8 9 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 14 14 14 22 37 22 37 22 37 10 10 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 19 33 36 19 33 36 18 39 40 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 41 41 41 35 -31.1919 72.5756 -134.0945 -30.327 32.869 -72.8555 126.782 21.0575 -85.9148 169.2932 145.0168 40.2248 34.9598 -69.8322 -121.8028 135.5941 -3.5377 -106.1408 96.0376 -6.5655 79.2997 -172.896 -29.9303 77.874 -136.9089 -29.1046 96.5015 -66.6957 -164.0288 -165.5978 31.205 -66.1281 -153.0304 102.7154 -15.6142 -119.8684 68.5922 -35.6621 50.2847 171.6645 -52.1408 -117.3026 -17.1319 117.4098 -142.4196 -18.4803 81.6903 76.1796 -25.7116 -25.3189 97.8479 -136.7808 74.3662 -162.467 -37.0957 -96.8828 67.2039 168.0511 157.2902 -38.623 62.2242 -21.8707 91.064 11.6136 -101.0066 -3.293 -93.2664 129.0928 106.4916 16.5182 -121.1226 48.6283 -57.1985 -178.0624 -156.2927 -39.6523 64.6541 20.5933 -101.438 128.0743 -85.2278 152.7408 22.2531 -47.6905 -158.2474 56.2851 58.6 -51.9569 162.5756 133.1408 -95.2433 39.5628 26.5513 158.1672 -67.0267 -137.4068 -35.1463 88.2529 -29.3017 72.9588 -163.642 -92.5891 156.0578 18.434 98.6298 -12.7233 -150.3471 -4.0557 -115.4088 106.9674 156.5671 66.0523 -70.6609 -59.672 -150.1869 73.1 46.9253 -43.5896 179.6973 -48.6941 56.1932 -149.0075 168.9279 -86.1849 68.6144 48.2721 153.1593 -52.0414 -66.7378 44.7019 -176.3626 5.2819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0514367902 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:-2.8105,-3.1039,.0073;1.9218,-3.1488,.0029;.0196,-2.2564,-.5241;-3.6731,.6971,.0624;-4.6321,.752,-.0326;-2.5923,-.9708,-1.8206;-2.7315,-1.7811,-1.2857;-3.3553,.141,-.6908;-1.6402,-.7842,-1.7125;2.8715,-2.9047,.0554;3.367,-3.7319,.0896;.1095,-3.1157,-.0631;-.0367,-2.8971,.8676;2.7774,-.7581,-1.7579;2.9385,-1.5553,-1.2163;3.1296,-.0207,-1.2167;1.6361,3.181,-.2186;1.039,2.8822,-.9344;1.0878,3.1008,.5874;2.7992,-.676,1.7962;2.883,-1.4927,1.2665;3.1358,.0311,1.2078;3.5566,1.2882,-.0389;4.4213,1.7154,-.0655;2.8842,2.0139,-.0988;-2.1302,2.9926,-.0992;-2.7361,2.2241,-.029;-1.5359,2.7621,-.842;.1083,-.4551,-1.163;1.0559,-.5574,-1.424;.1185,-.2187,-.2029;-.2354,2.7118,1.8186;-.4325,3.189,2.6336;-1.0009,2.8616,1.2082;.1254,-.0127,1.5284;.0462,.9452,1.7249;1.0617,-.2592,1.7099;-.2605,2.1524,-2.0094;-.1729,1.1893,-1.8265;-.3079,2.2449,-2.9687;-2.4617,-1.0642,1.8999;-2.9502,-.4053,1.3671;-2.7184,-2.449,.7346;-1.5269,-.7856,1.8249;-1.8966,-3.4028,-.1345; 0.3167045 0.2736212 0.1969101 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= 6.53D-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 1.43138438e+00 -4.37933619e-01 -3.15371736e-03 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 0.002601578 -0.000131289 -0.000469297 0.002237725 0.001168226 -0.000418576 0.000467304 -0.003952436 -0.002453035 -0.001303413 -0.000185961 0.001827718 0.002822284 -0.000675502 0.000045759 0.001568688 -0.000578629 -0.001804842 0.000713897 0.001466109 0.000237029 0.000179804 0.000308472 -0.000785144 -0.004398057 -0.000693548 0.000286570 -0.001263759 -0.003126632 -0.000260544 -0.001839765 0.002244741 0.000294510 -0.000045540 0.001801161 -0.000577338 0.001800560 0.000092206 0.002753804 -0.000175509 0.000202559 -0.002960180 -0.000529893 0.002649037 0.002069847 -0.000960863 -0.001858594 0.001238995 -0.001976791 -0.001904899 -0.000198087 0.002505468 0.000589331 -0.002264093 0.001908260 0.000057313 0.002448569 -0.000138320 -0.000231855 0.003241555 -0.000504845 0.003008416 -0.001721739 -0.001239244 -0.001907061 -0.002352438 0.000533079 0.002360457 0.000888755 -0.002794103 -0.000780093 -0.000023892 -0.000215415 -0.000745040 -0.000122721 0.000796192 -0.002859173 0.000441876 0.001928798 0.002105093 0.000416263 -0.002257009 0.000774487 -0.002579766 0.001922115 0.001840918 -0.001064455 0.000973785 -0.000220287 0.000216782 0.000190344 0.000372618 0.000351323 -0.001820069 0.000963185 -0.000564851 0.000193374 -0.001247830 0.002499088 0.000545296 -0.000434572 0.000067896 0.002197691 0.002138685 0.000510032 -0.000144482 -0.002074667 0.000454290 0.000108862 -0.000007919 0.000057760 0.000071148 -0.003153207 0.001749663 -0.000048245 0.003097682 0.000305183 0.000165883 -0.000341219 -0.002788695 0.001774854 0.002419887 0.001173512 0.001561767 -0.002736352 -0.001400831 -0.000336431 -0.000855524 0.001876611 -0.004291661 -0.001577309 0.000014989 -0.003485341 0.002619012 -0.000657855 0.004398057 0.001680315 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22964744357 -1147.22964789045 -0.000000446874 -1147.22964789167 -0.000000001224 -1147.22964789535 -0.000000003682 -1147.22964789560 -0.000000000253 -1147.22964790 5 1.143304386358e+03 -5.649881696445e+03 1.889427762619e+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) PT47033.100S Thu Jul 18 12:48:49 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 -0.735997 0.409064 0.348912 -0.754286 0.336211 -0.761892 0.402556 0.413741 0.356959 -0.777632 0.360398 -0.606636 0.288329 -0.730136 0.354393 0.382799 -0.691405 0.359000 0.342938 -0.741574 0.379986 0.376130 -0.792835 0.347488 0.427607 -0.749515 0.395231 0.374264 -0.875685 0.443955 0.428838 -0.765333 0.348543 0.395918 -0.874133 0.419871 0.437142 -0.774781 0.430174 0.346100 -0.728777 0.357368 0.393780 0.373156 0.329765 -0.00000 -19.13462 -19.13116 -19.13072 -19.12893 -19.12784 -19.12673 -19.12196 -19.11780 -19.11632 -19.11614 -19.11585 -19.11467 -19.11399 -19.11321 -19.11305 -1.03286 -1.02658 -1.02297 -1.01960 -1.01789 -1.01535 -1.01425 -1.00804 -1.00676 -1.00218 -1.00103 -0.99406 -0.99336 -0.99025 -0.98992 -0.54569 -0.54405 -0.54227 -0.53892 -0.53700 -0.53600 -0.53381 -0.53171 -0.52622 -0.52493 -0.52256 -0.52176 -0.52102 -0.52052 -0.51610 -0.44626 -0.43834 -0.43286 -0.43068 -0.41700 -0.41116 -0.40710 -0.40073 -0.39700 -0.39572 -0.39250 -0.38473 -0.37994 -0.37459 -0.36279 -0.33188 -0.33031 -0.32973 -0.32904 -0.32700 -0.32600 -0.32403 -0.32356 -0.31957 -0.31881 -0.31771 -0.31661 -0.31543 -0.31369 -0.31104 -0.00257 0.02642 0.02957 0.04324 0.05622 0.05896 0.07440 0.07917 0.08328 0.09138 0.09933 0.10775 0.11019 0.11382 0.11661 0.12338 0.12517 0.13319 0.13499 0.14774 0.14915 0.14987 0.15562 0.16073 0.16278 0.16530 0.17086 0.17313 0.17810 0.18392 0.19388 0.19501 0.19912 0.19921 0.20253 0.21080 0.21581 0.21921 0.22349 0.22474 0.22783 0.22958 0.23398 0.23814 0.24032 0.24442 0.24552 0.25186 0.25303 0.25607 0.26237 0.26449 0.26677 0.26999 0.27261 0.27510 0.27641 0.28060 0.28562 0.28731 0.29037 0.29142 0.29601 0.29753 0.30005 0.30079 0.30655 0.30999 0.31614 0.32633 0.33953 0.35287 0.36763 0.37260 0.38117 0.39696 0.40972 0.42488 0.44535 0.45558 0.46062 0.46844 0.47310 0.48793 0.49298 0.50460 0.50805 0.51736 0.52256 0.52628 0.53144 0.54587 0.55080 0.55251 0.55795 0.56644 0.57077 0.57399 0.58359 0.58463 0.59028 0.59861 0.60145 0.60925 0.61751 0.62259 0.63180 0.64530 0.65388 0.65881 0.66379 0.66656 0.67983 0.68384 0.68743 0.69662 0.71072 0.73452 0.74325 0.76449 0.94137 0.94632 0.95506 0.95695 0.96385 0.97289 0.98921 0.99727 1.00366 1.01013 1.01550 1.01778 1.02683 1.02918 1.03749 1.04350 1.04768 1.05092 1.05560 1.05914 1.06712 1.07049 1.07301 1.07691 1.08143 1.08788 1.08977 1.09423 1.10301 1.10454 1.10522 1.11644 1.11924 1.12101 1.12647 1.13393 1.14085 1.14687 1.15502 1.15664 1.16346 1.17670 1.18073 1.20912 1.22814 1.25258 1.26089 1.27128 1.28109 1.28416 1.28736 1.30126 1.30633 1.30838 1.31479 1.32325 1.32916 1.33677 1.34476 1.34834 1.35426 1.36032 1.36463 1.37233 1.38261 1.39295 1.39989 1.41012 1.42464 1.42624 1.43146 1.44284 1.45376 1.46113 1.46762 1.47445 1.47754 1.48849 1.50131 1.50557 1.51616 1.52319 1.52739 1.53780 1.54172 1.55469 1.56847 1.57333 1.57825 1.58921 1.59576 1.60956 1.61475 1.62707 1.63144 1.64689 1.64850 1.66728 1.68074 1.69346 1.70670 1.70868 1.72159 1.72987 1.73665 1.74379 1.74799 1.75647 1.76282 1.77090 1.77550 1.78624 1.80465 1.81205 1.82006 1.83578 1.84188 1.85074 1.87308 1.89226 2.04113 2.04320 2.05190 2.06594 2.06888 2.07341 2.15645 2.19008 2.19704 2.22887 2.24235 2.26769 2.28931 2.31127 2.32339 2.35090 2.35387 2.35722 2.36685 2.36828 2.37346 2.38849 2.40591 2.41091 2.42649 2.44673 2.45613 2.47353 2.48776 2.50759 2.53536 2.55078 2.56023 2.57386 2.58046 2.64682 2.68345 2.68874 2.68947 2.69826 2.70691 2.72225 2.72871 2.73839 2.74228 2.75357 2.75620 2.76039 2.78610 2.79034 2.80970 2.81076 2.82833 2.84481 2.85405 2.87462 2.88511 2.90519 2.93872 2.98863 3.07390 3.07945 3.08065 3.08260 3.08563 3.09031 3.09729 3.10465 3.10911 3.11522 3.11833 3.12139 3.12522 3.13143 3.13910 3.14343 3.14718 3.15000 3.15276 3.16407 3.16602 3.16922 3.17439 3.18402 3.19209 3.19435 3.19830 3.20915 3.21904 3.22348 3.29742 3.30948 3.31331 3.31580 3.31730 3.32178 3.33664 3.34487 3.35250 3.36115 3.37297 3.38021 3.38965 3.39529 3.40876 3.67895 3.68596 3.70762 3.72055 3.72146 3.72908 3.73571 3.74205 3.74900 3.75355 3.76073 3.76141 3.78386 3.81659 3.86673 3.91607 3.91952 3.92388 3.92771 3.93197 3.94343 3.94744 3.95456 3.96364 3.96583 3.96738 3.96968 3.98463 4.00260 4.02252 5.00249 5.01576 5.02139 5.02795 5.03122 5.03550 5.03964 5.04813 5.05639 5.06787 5.07273 5.08742 5.13352 5.17349 5.23196 5.35873 5.38917 5.40962 5.42295 5.43272 5.44698 5.45130 5.46053 5.46311 5.46896 5.48108 5.51832 5.52490 5.55020 5.57748 5.66233 5.66508 5.66753 5.67406 5.67864 5.68458 5.70173 5.71211 5.71761 5.73238 5.74755 5.76783 5.79222 5.80122 5.81226 49.89325 49.90536 49.91183 49.91922 49.92077 49.92342 49.92941 49.93147 49.93698 49.94642 49.95934 49.97076 49.97198 49.97867 50.00465 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 -0.747806 0.406457 0.379701 -0.743392 0.340434 -0.746630 0.377548 0.397586 0.354009 -0.776965 0.370317 -0.664758 0.300258 -0.748222 0.365062 0.381476 -0.706939 0.367511 0.351211 -0.749779 0.377624 0.378499 -0.781031 0.353755 0.413982 -0.748114 0.391469 0.373203 -0.864134 0.458569 0.439339 -0.764919 0.356910 0.386289 -0.900403 0.441857 0.440059 -0.763702 0.407467 0.352750 -0.747940 0.366129 0.382211 0.384290 0.358759 -0.00000 1.76741956e+00 3.92376033e-01 -7.03107018e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4923 0.9973 -0.1787 4.6052 -102.9095 -111.2867 -113.2035 -19.3081 0.5599 0.6418 6.2237 -2.1534 -4.0703 -19.3081 0.5599 0.6418 47.9316 -68.2391 -17.6821 109.4915 45.4152 -2.8738 -9.2863 69.5918 32.0721 -7.2822 -2629.6286 -2975.5568 -1103.5712 -181.7263 -5.5754 -364.7242 61.8093 0.6870 1.7718 -1074.0336 -981.1927 -513.4226 11.2470 4.1616 -36.4437 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2296479 7.016E-9 1.64E-5 3.3488567,-0.3232537,-3.025603,-14.5539948,-0.9755828,-0.1701652 C01 [X(H30O15)] -1.7836854 -0.3132605 -0.0548523 0.000013681 -0.000006207 -0.000013646 -0.000030656 -0.000014919 0.000012892 -0.000002249 -0.000019378 0.000002355 -0.000000993 -0.000000736 -0.000022412 -0.000011440 -0.000001502 -0.000013557 0.000017184 0.000019124 -0.000006808 -0.000009166 0.000004670 -0.000012978 -0.000016635 0.000002331 -0.000004186 -0.000011829 -0.000010725 0.000010651 0.000035851 0.000060412 -0.000000830 -0.000001689 -0.000029614 0.000030845 0.000000855 0.000013380 0.000013392 0.000004438 -0.000008528 -0.000000519 -0.000019060 -0.000006122 0.000021826 0.000003666 -0.000016548 0.000015506 0.000004698 0.000031832 -0.000005833 0.000016378 0.000045502 -0.000010720 0.000010991 -0.000042625 0.000009570 -0.000027642 0.000007128 -0.000004922 0.000016665 -0.000006206 0.000005372 -0.000004495 -0.000018371 0.000008545 -0.000007426 0.000011397 0.000013496 0.000020021 -0.000052876 0.000003389 0.000003974 0.000016986 0.000023326 -0.000029713 0.000017392 0.000009887 0.000001633 0.000009976 -0.000019433 -0.000009818 -0.000014072 -0.000012528 0.000003892 -0.000003330 -0.000011213 0.000013980 -0.000000709 0.000040690 -0.000005607 0.000000957 -0.000005686 0.000004076 0.000019417 -0.000027585 0.000014794 -0.000009934 -0.000013776 0.000012306 -0.000001613 -0.000015888 -0.000000287 -0.000000699 0.000005225 -0.000027339 -0.000028324 0.000005461 0.000014047 -0.000005757 -0.000002447 0.000014916 0.000009454 0.000015299 -0.000009622 0.000027000 0.000000232 -0.000009644 0.000002461 -0.000013327 -0.000010702 0.000002625 0.000004599 0.000018042 -0.000014197 -0.000001663 -0.000000463 0.000000065 -0.000010870 -0.000004833 0.000003436 -0.000009800 0.000008560 0.000008006 -0.000021773 -0.000003341 -0.000000561 0.000009839 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:2.9576,2.9786,.0606;-1.7677,3.2281,.1305;.086,2.2709,-.4524;3.6541,-.856,-.0124;4.6084,-.9494,-.1238;2.6208,.9142,-1.8273;2.8028,1.7009,-1.2704;3.3504,-.2637,-.7434;1.6631,.7657,-1.7102;-2.7263,3.0238,.1902;-3.1848,3.8702,.257;.0402,3.1187,.0356;.1899,2.8655,.9569;-2.7517,.932,-1.6883;-2.8701,1.7183,-1.1204;-3.128,.1942,-1.1642;-1.7619,-3.0983,-.2863;-1.1625,-2.8037,-1.0018;-1.1994,-3.0667,.5133;-2.727,.7414,1.8617;-2.7824,1.577,1.3582;-3.1023,.068,1.2575;-3.5952,-1.1307,-.0199;-4.478,-1.5191,-.0461;-2.9561,-1.8825,-.1121;2.0103,-3.0766,-.2194;2.6501,-2.3376,-.1354;1.4163,-2.7979,-.9456;-.0903,.4958,-1.144;-1.0361,.6469,-1.3871;-.0972,.2305,-.1914;.1568,-2.7734,1.7351;.3443,-3.2836,2.5321;.9064,-2.9373,1.1087;-.0887,-.0282,1.5328;-.0486,-.9943,1.699;-1.0107,.2528,1.7361;.1523,-2.0979,-2.0742;.1095,-1.138,-1.861;.1822,-2.1628,-3.0365;2.5468,.8985,1.8959;2.9986,.2358,1.336;2.8473,2.3062,.7691;1.5998,.663,1.827;2.0558,3.3209,-.0581; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF12 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:2.9576,2.9786,.0606;-1.7677,3.2281,.1305;.086,2.2709,-.4524;3.6541,-.856,-.0124;4.6084,-.9494,-.1238;2.6208,.9142,-1.8273;2.8028,1.7009,-1.2704;3.3504,-.2637,-.7434;1.6631,.7657,-1.7102;-2.7263,3.0238,.1902;-3.1848,3.8702,.257;.0402,3.1187,.0356;.1899,2.8655,.9569;-2.7517,.932,-1.6883;-2.8701,1.7183,-1.1204;-3.128,.1942,-1.1642;-1.7619,-3.0983,-.2863;-1.1625,-2.8037,-1.0018;-1.1994,-3.0667,.5133;-2.7269,.7415,1.8617;-2.7824,1.577,1.3582;-3.1023,.068,1.2575;-3.5952,-1.1307,-.0199;-4.478,-1.5191,-.0461;-2.9561,-1.8825,-.1121;2.0103,-3.0766,-.2194;2.6501,-2.3376,-.1354;1.4163,-2.7979,-.9456;-.0903,.4958,-1.144;-1.0361,.6469,-1.3871;-.0972,.2305,-.1914;.1568,-2.7734,1.7351;.3443,-3.2836,2.5321;.9064,-2.9373,1.1086;-.0887,-.0282,1.5328;-.0486,-.9943,1.699;-1.0107,.2528,1.7361;.1523,-2.0979,-2.0742;.1095,-1.138,-1.861;.1822,-2.1628,-3.0365;2.5468,.8985,1.8959;2.9986,.2358,1.336;2.8473,2.3062,.7691;1.5998,.663,1.827;2.0558,3.3209,-.0581; Optimization 15-agua/ CONF12 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/CONF12/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 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 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 1.8515 0.983 0.9719 0.982 1.8137 0.9793 0.9653 0.9887 1.7939 1.8547 0.9808 1.7592 0.9762 1.8622 0.9649 1.8554 1.8602 0.9671 0.9771 0.9801 1.765 1.8119 0.9789 0.9781 1.713 1.8376 1.8488 0.9771 0.9796 1.7889 1.8198 0.9648 0.9911 0.9811 0.9788 1.7325 1.8334 0.9882 0.9888 1.7954 1.7436 0.9648 0.9905 1.7913 0.9811 0.985 1.8481 0.9842 0.9649 0.9781 1.828 0.9783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 10 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 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 35 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 15 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 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 44 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 14 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 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 41 92.103 94.4568 102.9896 106.0394 117.7431 119.3546 105.7931 94.3754 109.7697 96.3328 103.6506 103.3597 106.5858 100.3175 103.2667 128.9951 128.642 83.9142 97.1755 96.903 103.9333 104.3892 98.5496 99.2317 165.3071 103.6302 106.7185 107.152 168.6255 165.286 104.3768 104.5895 97.849 83.7888 120.8763 109.2531 122.1412 112.9743 106.3869 104.1738 106.8205 99.1579 143.533 109.7803 84.588 105.7429 98.4772 98.1297 127.2032 96.3672 93.4489 106.7312 124.343 103.7961 108.2967 99.0441 96.1041 106.5163 107.6939 135.6892 89.2756 102.5358 125.3289 105.6018 124.5333 106.4417 95.333 104.1005 107.523 170.3032 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 10 1 4 6 14 10 20 17 4 26 14 29 26 32 20 29 4 1 10 1 4 6 14 10 20 17 4 26 14 29 26 32 20 29 4 1 2 7 8 9 16 21 22 25 27 28 30 31 34 36 37 39 42 43 2 7 8 9 16 21 22 25 27 28 30 31 34 36 37 39 42 43 12 6 6 29 23 20 23 23 26 38 29 35 32 35 35 38 41 41 12 6 6 29 23 20 23 23 26 38 29 35 32 35 35 38 41 41 17 2 17 26 4 1 3 1 2 1 2 1 1 4 2 4 1 2 17 2 17 26 4 1 3 1 2 1 2 1 1 4 2 4 1 2 -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 -2 164.6012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.9636 176.0265 176.3601 172.173 174.67 171.8613 175.9151 173.2756 174.6968 177.1601 174.8033 176.3025 172.5887 176.4163 178.8586 171.1333 177.238 181.5855 191.161 170.5716 169.7236 175.1222 187.978 178.5548 179.3849 178.8535 188.8326 176.4737 175.2084 168.915 173.9447 187.6898 168.1405 171.529 172.1227 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 43 43 45 45 7 7 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 11 21 2 2 11 11 15 15 16 30 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 27 27 28 28 28 27 27 27 34 34 34 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 36 37 42 43 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 14 14 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 26 26 26 26 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 41 41 6 6 6 6 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 15 15 15 20 20 20 20 20 20 15 15 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 32 32 32 32 32 32 38 38 38 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 44 44 44 44 44 8 9 8 9 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 14 14 14 22 37 22 37 22 37 10 10 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 19 33 36 19 33 36 18 39 40 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 41 41 41 35 35 -31.1919 72.5756 -134.0945 -30.327 32.869 -72.8555 126.782 21.0575 -85.9148 169.2932 145.0168 40.2248 34.9598 -69.8322 -121.8028 135.5941 -3.5377 -106.1408 96.0376 -6.5655 79.2997 -172.896 -29.9303 77.874 -136.9089 -29.1046 96.5015 -66.6957 -164.0288 -165.5978 31.205 -66.1281 -153.0304 102.7154 -15.6142 -119.8684 68.5922 -35.6621 50.2847 171.6645 -52.1408 -117.3026 -17.1319 117.4098 -142.4196 -18.4803 81.6903 76.1796 -25.7116 -25.3189 97.8479 -136.7808 74.3662 -162.467 -37.0957 -96.8828 67.2039 168.0511 157.2902 -38.623 62.2242 -21.8707 91.064 11.6136 -101.0066 -3.293 -93.2664 129.0928 106.4916 16.5182 -121.1226 48.6283 -57.1985 -178.0624 -156.2927 -39.6523 64.6541 20.5933 -101.438 128.0743 -85.2278 152.7408 22.2531 -47.6905 -158.2474 56.2851 58.6 -51.9569 162.5756 133.1408 -95.2433 39.5628 26.5513 158.1672 -67.0267 -137.4068 -35.1463 88.2529 -29.3017 72.9588 -163.642 -92.5891 156.0578 18.434 98.6298 -12.7233 -150.3471 -4.0557 -115.4088 106.9674 156.5671 66.0523 -70.6609 -59.672 -150.1869 73.1 46.9253 -43.5896 179.6973 -48.6941 56.1932 -149.0075 168.9279 -86.1849 68.6144 48.2721 153.1593 -52.0414 -66.7378 44.7019 -176.3626 5.2819 105.6404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00016 0.00020 0.00024 0.00034 0.00061 0.00090 0.00098 0.00102 0.00122 0.00145 0.00174 0.00183 0.00194 0.00235 0.00260 0.00276 0.00292 0.00323 0.00348 0.00357 0.00376 0.00408 0.00417 0.00450 0.00463 0.00485 0.00503 0.00512 0.00541 0.00573 0.00595 0.00633 0.00686 0.00702 0.00735 0.00778 0.00780 0.00796 0.00814 0.00824 0.00878 0.00888 0.00901 0.00927 0.00929 0.00944 0.00971 0.00997 0.01023 0.01040 0.01070 0.01078 0.01102 0.01134 0.01155 0.01174 0.01223 0.01230 0.01280 0.01302 0.01340 0.01346 0.01381 0.01414 0.01459 0.01481 0.01581 0.01598 0.01662 0.01701 0.01766 0.01825 0.01842 0.01872 0.01967 0.01990 0.02134 0.02256 0.02312 0.03630 0.03707 0.03825 0.04114 0.04161 0.04302 0.04469 0.04510 0.04553 0.04705 0.04736 0.04953 0.05296 0.05452 0.06112 0.07108 0.13328 0.18447 0.32902 0.33146 0.35395 0.37107 0.37656 0.38848 0.40067 0.40993 0.42035 0.42685 0.42836 0.43242 0.43646 0.44605 0.44840 0.45221 0.45268 0.45509 0.45922 0.46198 0.46773 0.47556 0.48564 0.51017 0.51804 0.52660 0.52667 0.52800 0.52804 0.52867 0.55121 Angle between quadratic step and forces= 82.78 degrees. 1 2 3 0.00315911 0.00000731 0.00000000 0.00001355 0.00000291 0.00000291 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 3.49882 1.85768 1.83655 1.85570 3.42745 1.85064 1.82408 1.86833 3.38998 3.50497 1.85350 3.32434 1.84478 3.51898 1.82342 3.50625 3.51536 1.82755 1.84645 1.85213 3.33538 3.42403 1.84976 1.84833 3.23708 3.47258 3.49378 1.84644 1.85110 3.38050 3.43884 1.82325 1.87289 1.85402 1.84957 3.27400 3.46461 1.86744 1.86856 3.39281 3.29485 1.82315 1.87177 3.38503 1.85394 1.86144 3.49244 1.85986 1.82345 1.84842 3.45439 1.84868 1.60750 1.64858 1.79751 1.85074 2.05501 2.08313 1.84644 1.64716 1.91584 1.68133 1.80904 1.80397 1.86027 1.75087 1.80234 2.25139 2.24523 1.46458 1.69603 1.69128 1.81398 1.82194 1.72001 1.73192 2.88515 1.80869 1.86259 1.87016 2.94307 2.88479 1.82172 1.82543 1.70779 1.46239 2.10969 1.90683 2.13177 1.97177 1.85680 1.81818 1.86437 1.73063 2.50512 1.91603 1.47634 1.84556 1.71875 1.71269 2.22011 1.68192 1.63099 1.86281 2.17019 1.81158 1.89013 1.72865 1.67733 1.85906 1.87961 2.36822 1.55815 1.78959 2.18740 1.84310 2.17352 1.85776 1.66387 1.81690 1.87663 2.97235 2.87283 3.03624 3.07224 3.07806 3.00499 3.04857 2.99954 3.07030 3.02423 3.04903 3.09203 3.05089 3.07706 3.01224 3.07904 3.12167 2.98684 3.09339 3.16926 3.33639 2.97704 2.96224 3.05646 3.28083 3.11637 3.13086 3.12158 3.29575 3.08005 3.05796 2.94812 3.03591 3.27581 2.93460 2.99375 3.00411 -0.54440 1.26668 -2.34039 -0.52931 0.57367 -1.27157 2.21276 0.36752 -1.49950 2.95472 2.53102 0.70206 0.61016 -1.21880 -2.12586 2.36656 -0.06174 -1.85251 1.67617 -0.11459 1.38404 -3.01760 -0.52238 1.35916 -2.38951 -0.50797 1.68427 -1.16406 -2.86284 -2.89023 0.54463 -1.15415 -2.67088 1.79272 -0.27252 -2.09210 1.19716 -0.62242 0.87763 2.99611 -0.91003 -2.04732 -0.29901 2.04919 -2.48569 -0.32254 1.42577 1.32958 -0.44875 -0.44190 1.70777 -2.38728 1.29794 -2.83558 -0.64744 -1.69092 1.17293 2.93305 2.74523 -0.67410 1.08602 -0.38172 1.58937 0.20270 -1.76290 -0.05747 -1.62781 2.25309 1.85863 0.28830 -2.11399 0.84872 -0.99830 -3.10778 -2.72782 -0.69206 1.12843 0.35942 -1.77043 2.23532 -1.48751 2.66583 0.38839 -0.83236 -2.76194 0.98236 1.02276 -0.90682 2.83748 2.32375 -1.66231 0.69050 0.46341 2.76054 -1.16984 -2.39820 -0.61342 1.54030 -0.51141 1.27337 -2.85609 -1.61598 2.72372 0.32173 1.72141 -0.22206 -2.62405 -0.07079 -2.01426 1.86693 2.73261 1.15283 -1.23326 -1.04147 -2.62126 1.27583 0.81900 -0.76078 3.13631 -0.84987 0.98076 -2.60067 2.94835 -1.50421 1.19755 0.84251 2.67313 -0.90829 -1.16479 0.78020 -3.07811 0.09219 1.84377 -0.00001 -0.00000 0.00000 -0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00003 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 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75 75 1469.9578598443 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) -0.0516682185 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.732440 0.000000 3.001669 2.166195 0.000000 3.898083 6.789465 4.764729 0.000000 4.264740 7.626949 5.561448 0.965261 0.000000 2.817624 5.333464 3.186812 2.737777 3.213308 0.000000 1.851497 5.018412 2.893923 2.974096 3.405688 0.980832 0.000000 3.363561 6.257126 4.143080 0.988676 1.560952 1.759164 2.106498 0.000000 3.115847 4.606740 2.516902 3.078410 3.759349 0.976216 1.538496 2.200289 0.000000 5.685636 0.981996 2.981487 7.470207 8.347589 6.091982 5.869822 6.971792 5.289380 0.000000 6.209883 1.560875 3.709334 8.317455 9.170937 6.840062 6.549033 7.797334 6.083546 0.964915 0.000000 2.920872 1.813727 0.979317 5.372267 6.119046 3.871622 3.368643 4.796366 3.349381 2.772519 3.318787 0.000000 2.911492 2.155578 1.533116 5.175926 5.936672 4.179513 3.625543 4.761508 3.700383 3.019451 3.589908 0.967097 0.000000 6.312147 3.090000 3.372332 6.858554 7.756124 5.374309 5.622989 6.289491 4.417956 2.811521 3.550265 3.943123 4.403147 0.000000 6.078303 2.249352 3.080663 7.100744 8.002347 5.594314 5.674925 6.539518 4.669614 1.855428 2.574260 3.430410 3.872295 0.977101 0.000000 6.803552 3.568087 3.892255 6.958966 7.889374 5.831572 6.120143 6.508203 4.855876 3.162602 3.941536 4.475517 4.758474 0.980107 1.546385 0.000000 7.702144 6.340122 5.680752 5.868190 6.724908 6.138652 6.696044 5.863357 5.356134 6.215836 7.132975 6.480943 6.396975 4.380479 5.012354 3.671208 0.000000 7.179080 6.166973 5.254769 5.288819 6.124692 5.368193 6.007226 5.184965 4.607159 6.150301 7.086285 6.131736 6.148588 4.117345 4.835185 3.588533 0.978851 0.000000 7.350632 6.332030 5.574527 5.359063 6.214394 5.993313 6.475253 5.489638 5.274899 6.287287 7.219989 6.326505 6.108830 4.821438 5.325128 4.143362 0.978097 1.538200 0.000000 6.368951 3.178179 3.950621 6.839727 7.785089 6.498973 6.427181 6.688112 5.659612 2.828927 3.545948 4.079632 3.719946 3.555139 3.141309 3.101021 4.504275 4.818250 4.319008 0.000000 6.049545 2.294181 3.462397 7.016213 7.950013 6.307259 6.174131 6.739184 5.462229 1.860248 2.575528 3.477610 3.264335 3.114133 2.484207 2.897238 5.060031 5.233038 4.978357 0.977092 0.000000 6.828442 3.610790 4.235855 6.936552 7.899217 6.556370 6.627752 6.763954 5.657111 3.164966 3.932495 4.547060 4.330691 3.089784 2.903777 2.425092 3.768970 4.136937 3.741857 0.979562 1.545818 0.000000 7.735148 4.728820 5.030869 7.254489 8.206205 6.788720 7.107447 7.036753 5.839743 4.249550 5.025349 5.592597 5.590196 2.783818 3.139078 1.811917 2.702448 3.111473 3.126077 2.792718 3.145061 1.819756 0.000000 8.690770 5.469299 5.946429 8.159132 9.104511 7.712756 8.054641 7.958983 6.760345 4.874626 5.550594 6.475397 6.482244 3.418342 3.771027 2.451162 3.150947 3.681892 3.668390 3.437413 3.799046 2.471947 0.964820 0.000000 7.657189 5.252625 5.159616 6.690125 7.621764 6.470332 6.880926 6.541421 5.559088 4.920987 5.769111 5.832022 5.795113 3.232324 3.740387 2.334433 1.712991 2.203904 2.208898 3.291446 3.763018 2.387818 0.991088 1.566102 0.000000 6.135262 7.358337 5.687973 2.770521 3.359192 4.345665 4.955510 3.159524 4.135948 7.734195 8.687543 6.506018 6.325014 6.395544 6.900835 6.163882 3.772842 3.279179 3.292226 6.430363 6.864022 6.181289 5.936967 6.674822 5.108990 0.000000 5.328717 7.110939 5.283347 1.793901 2.400405 3.665775 4.197746 2.271778 3.617273 7.599795 8.528596 6.050833 5.858170 6.502434 6.920565 6.391879 4.479675 3.937501 3.971280 6.510134 6.860596 6.388884 6.361921 7.175507 5.624681 0.981105 0.000000 6.062685 6.899881 5.263605 3.106369 3.779136 4.001013 4.718783 3.194298 3.653003 7.234830 8.190173 6.153261 6.098950 5.642294 6.228944 5.445293 3.259700 2.579334 3.007001 6.129747 6.486607 5.786568 5.361987 6.098061 4.544192 0.978751 1.546216 0.000000 4.111579 3.450191 1.913243 4.138614 5.020585 2.826985 3.136570 3.546165 1.862164 3.888408 4.788049 2.878957 3.179245 2.751314 3.036907 3.052779 4.055522 3.472233 4.082633 4.005804 3.831157 3.875886 4.024103 4.951496 3.864454 4.246056 4.068800 3.627274 0.000000 4.845868 3.082384 2.184094 5.113374 6.000326 3.692963 3.982649 4.526000 2.721025 3.315782 4.208271 3.048372 3.452448 1.765007 2.140736 2.151954 3.970537 3.474365 4.174826 3.663708 3.384031 3.405645 3.402668 4.282154 3.422019 4.950607 4.905354 4.251532 0.988204 0.000000 4.116747 3.446693 2.065166 3.909619 4.851726 3.245155 3.425817 3.526320 2.385714 3.854873 4.793866 2.900371 2.888598 3.127093 3.281082 3.183311 3.723061 3.316345 3.547285 3.375174 3.380049 3.340126 3.757413 4.719481 3.555893 3.921669 3.761185 3.468530 0.988799 1.576231 0.000000 6.613175 6.503597 5.498667 4.354380 5.157358 5.688581 6.004428 4.758141 5.163668 6.656299 7.582103 6.133429 5.692413 5.823119 6.123060 5.291787 2.805870 3.038440 1.848830 4.548219 5.263761 4.350144 4.456022 5.121238 3.727689 2.710539 3.147218 2.961872 4.363182 4.782220 3.577646 0.000000 7.221728 7.254738 6.310872 4.829289 5.539334 6.465944 6.734121 5.374474 6.011061 7.395709 8.295038 6.878591 6.349524 6.720750 6.978052 6.149444 3.523347 3.871651 2.550675 5.107177 5.897472 4.973680 5.164094 5.745882 4.455045 3.223191 3.650634 3.671442 5.290203 5.719707 4.467879 0.964768 0.000000 6.348602 6.791211 5.498729 3.624701 4.378985 5.137463 5.547025 4.068341 4.714946 7.040950 7.987827 6.211098 5.848863 6.014657 6.395779 5.590099 3.015199 2.958398 2.192130 5.225091 5.835139 5.012380 4.980135 5.686472 4.185831 1.732524 2.224400 2.121168 4.225385 4.780056 3.568319 0.990500 1.569098 0.000000 4.526501 3.922930 3.042680 4.133001 5.065121 4.418136 4.382794 4.130878 3.770423 4.251381 5.139156 3.487370 2.963613 4.288179 4.222101 4.069471 3.941254 3.909011 3.391933 2.767798 3.140586 3.027670 3.990172 4.897022 3.790184 4.094921 3.951882 4.009773 2.727575 3.143121 1.743560 2.763514 3.432712 3.103701 0.000000 5.244631 4.821261 3.912631 4.081431 5.001194 4.816958 4.920583 4.248809 4.201210 5.058822 5.964758 4.437563 3.937709 4.742484 4.823766 4.369641 3.362086 3.436488 2.650531 3.195744 3.768496 3.263241 3.943573 4.789595 3.538713 3.500757 3.528846 3.520350 3.210107 3.632237 2.253109 1.791280 2.467659 2.244099 0.981065 0.000000 5.097549 3.464616 3.172575 5.103616 6.039697 5.130560 5.067404 5.043174 4.391903 3.607133 4.472120 3.494225 2.979015 3.901090 3.710110 3.591423 3.985479 4.106286 3.542622 1.788883 2.243964 2.153659 3.417217 4.282283 3.429282 4.902548 4.859446 4.731614 3.033306 3.148082 2.133131 3.243607 3.869878 3.774369 0.985034 1.575513 0.000000 6.180483 6.075693 4.660631 4.249227 4.997974 3.902238 4.701286 3.919545 3.258081 6.296512 7.224207 5.628279 5.815881 4.214590 4.960707 4.104010 2.803891 1.837612 3.075840 5.643019 5.822321 5.136553 4.381720 5.088039 3.682176 2.801854 3.171086 1.833393 2.766129 3.068958 3.004816 3.868734 4.760394 3.376986 4.165607 3.936500 4.625696 0.000000 5.362005 5.153017 3.688605 4.007605 4.826286 3.243377 3.957532 3.537867 2.461796 5.437868 6.357743 4.660712 4.896457 3.535761 4.193528 3.569651 3.134419 2.265073 3.327184 5.043472 5.108651 4.636326 4.136975 4.948182 3.607056 3.172666 3.297194 2.302296 1.795395 2.173267 2.168702 3.950743 4.894713 3.562488 3.576152 3.566467 4.016029 0.984195 0.000000 6.612853 6.549402 5.132761 4.786162 5.435778 4.108246 4.991525 4.347690 3.539569 6.765526 7.653841 6.111742 6.421179 4.472546 5.296370 4.474260 3.495471 2.521633 3.914912 6.394558 6.487604 5.848331 4.943035 5.574427 4.298764 3.480402 3.812878 2.509613 3.274794 3.478427 3.728390 4.810550 5.682619 4.278633 5.050594 4.883067 5.480519 0.964927 1.561191 0.000000 2.804302 5.211400 3.667904 2.818917 3.426945 3.723956 3.276422 2.993782 3.715177 5.935658 6.660909 3.830526 3.210268 6.396975 6.254068 6.485691 6.269077 5.988503 5.627501 5.276194 5.399096 5.745443 6.746277 7.678791 6.484434 4.534746 3.822226 4.797479 4.044406 4.866080 3.434254 4.384153 4.769254 4.245548 2.817248 3.218329 3.619139 5.520361 4.919601 6.268369 0.000000 3.025114 5.755389 3.977807 1.854749 2.475298 3.257187 2.996350 2.167342 3.368014 6.469934 7.253039 4.330582 3.866217 6.534240 6.532488 6.617267 6.034090 5.658495 5.404309 5.771790 5.934588 6.103723 6.869038 7.803130 6.483992 3.790530 2.984791 4.112529 3.969732 4.884968 3.452110 4.158144 4.567501 3.807627 3.104837 3.306099 4.029204 5.017705 4.522730 5.727548 0.978144 0.000000 0.983040 4.749303 3.019572 3.355813 3.807543 2.954656 2.127908 3.024143 3.149982 5.649362 6.252518 3.012931 2.722120 6.267005 6.050171 6.625901 7.181000 6.732415 6.731205 5.891879 5.707241 6.375424 7.344405 8.304039 7.211161 5.536434 4.735176 5.571325 3.945459 4.741633 3.728418 5.828706 6.373288 5.601527 3.827943 4.488227 4.476087 5.894375 5.125977 6.446549 1.827985 2.151899 0.000000 3.213421 4.560496 3.173736 3.148140 3.931472 3.802496 3.481114 3.245026 3.539199 5.193051 5.970190 3.416423 2.756080 5.600408 5.457203 5.614209 5.469362 5.258345 4.844781 4.327602 4.501026 4.773727 5.797955 6.723784 5.567362 4.282571 3.735974 4.438284 3.422095 4.156746 2.672236 3.728173 4.201066 3.736194 1.848121 2.340977 2.644078 4.993713 4.366442 5.800732 0.978280 1.542740 2.318496 0.000000 0.971863 3.829309 2.266732 4.472559 4.975471 3.039956 2.156898 3.872399 3.068060 4.797828 5.278719 2.027882 2.172441 5.610391 5.287898 6.154047 7.472185 6.982791 7.192011 5.763195 5.334439 6.238519 7.193929 8.131244 7.224837 6.399730 5.690199 6.215842 3.710308 4.298449 3.768821 6.630426 7.297840 6.469055 4.283373 5.112484 4.694261 6.087049 5.188560 6.515640 3.150768 3.514285 1.529828 3.290319 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:-2.8105,-3.1039,.0073;1.9218,-3.1488,.0029;.0196,-2.2564,-.5241;-3.6731,.6971,.0624;-4.6321,.752,-.0326;-2.5923,-.9708,-1.8206;-2.7315,-1.7811,-1.2857;-3.3553,.141,-.6908;-1.6402,-.7842,-1.7125;2.8715,-2.9047,.0554;3.367,-3.7319,.0896;.1095,-3.1157,-.0631;-.0367,-2.8971,.8676;2.7774,-.7581,-1.7579;2.9385,-1.5553,-1.2163;3.1296,-.0207,-1.2167;1.6361,3.181,-.2186;1.039,2.8822,-.9344;1.0878,3.1008,.5874;2.7992,-.676,1.7962;2.883,-1.4927,1.2665;3.1358,.0311,1.2078;3.5566,1.2882,-.0389;4.4213,1.7154,-.0655;2.8842,2.0139,-.0988;-2.1302,2.9926,-.0992;-2.7361,2.2241,-.029;-1.5359,2.7621,-.842;.1083,-.4551,-1.163;1.0559,-.5574,-1.424;.1185,-.2187,-.2029;-.2354,2.7118,1.8186;-.4325,3.189,2.6336;-1.0009,2.8616,1.2082;.1254,-.0127,1.5284;.0462,.9452,1.7249;1.0617,-.2592,1.7099;-.2605,2.1524,-2.0094;-.1729,1.1893,-1.8265;-.3079,2.2449,-2.9687;-2.4617,-1.0642,1.8999;-2.9502,-.4053,1.3671;-2.7184,-2.449,.7346;-1.5269,-.7856,1.8249;-1.8966,-3.4028,-.1345; 0.3167045 0.2736212 0.1969101 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= 6.53D-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 -1147.22964789553 -1147.22964790 1 1.143304350505e+03 -5.649881705399e+03 1.889427807427e+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. 13761 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= 790000000 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= 6.63D+01 1.30D+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= 2.05D+00 1.37D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.12D-02 1.06D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.46D-05 5.72D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 9.60D-08 1.97D-05. 75 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.05D-10 7.29D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 8.52D-14 1.62D-08. 1 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 2.77D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 756 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.344 -1.631 171.376 -0.449 -0.054 163.843 159.664 -1.576 158.444 -0.601 0.495 152.507 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18881.600S Thu Jul 18 13:10:14 2024 -19.13462 -19.13116 -19.13072 -19.12892 -19.12784 -19.12673 -19.12196 -19.11780 -19.11632 -19.11614 -19.11585 -19.11467 -19.11400 -19.11321 -19.11305 -1.03286 -1.02658 -1.02297 -1.01960 -1.01789 -1.01535 -1.01425 -1.00804 -1.00676 -1.00218 -1.00103 -0.99406 -0.99335 -0.99025 -0.98992 -0.54569 -0.54405 -0.54227 -0.53892 -0.53700 -0.53600 -0.53381 -0.53171 -0.52622 -0.52493 -0.52256 -0.52176 -0.52102 -0.52052 -0.51610 -0.44626 -0.43834 -0.43286 -0.43068 -0.41700 -0.41116 -0.40710 -0.40073 -0.39700 -0.39572 -0.39250 -0.38473 -0.37994 -0.37459 -0.36279 -0.33188 -0.33031 -0.32973 -0.32904 -0.32700 -0.32600 -0.32403 -0.32356 -0.31957 -0.31881 -0.31771 -0.31660 -0.31543 -0.31369 -0.31104 -0.00257 0.02642 0.02957 0.04324 0.05622 0.05896 0.07440 0.07917 0.08328 0.09138 0.09933 0.10775 0.11019 0.11382 0.11661 0.12338 0.12517 0.13319 0.13499 0.14774 0.14915 0.14987 0.15562 0.16073 0.16278 0.16530 0.17086 0.17313 0.17810 0.18392 0.19388 0.19501 0.19912 0.19921 0.20253 0.21080 0.21581 0.21921 0.22349 0.22474 0.22783 0.22958 0.23398 0.23814 0.24032 0.24442 0.24552 0.25186 0.25303 0.25607 0.26237 0.26449 0.26677 0.26999 0.27261 0.27510 0.27641 0.28060 0.28562 0.28731 0.29037 0.29142 0.29601 0.29753 0.30005 0.30079 0.30655 0.30999 0.31614 0.32633 0.33953 0.35287 0.36763 0.37260 0.38117 0.39696 0.40972 0.42488 0.44535 0.45558 0.46062 0.46844 0.47310 0.48793 0.49298 0.50460 0.50805 0.51736 0.52256 0.52628 0.53144 0.54587 0.55080 0.55251 0.55795 0.56644 0.57077 0.57399 0.58359 0.58463 0.59028 0.59861 0.60145 0.60925 0.61751 0.62259 0.63180 0.64530 0.65388 0.65881 0.66379 0.66656 0.67983 0.68384 0.68743 0.69662 0.71072 0.73452 0.74325 0.76449 0.94137 0.94632 0.95506 0.95695 0.96385 0.97289 0.98921 0.99727 1.00366 1.01013 1.01550 1.01778 1.02683 1.02918 1.03749 1.04350 1.04768 1.05092 1.05560 1.05914 1.06712 1.07049 1.07301 1.07691 1.08143 1.08788 1.08977 1.09423 1.10301 1.10454 1.10522 1.11644 1.11924 1.12101 1.12647 1.13393 1.14085 1.14687 1.15502 1.15664 1.16346 1.17670 1.18073 1.20912 1.22814 1.25258 1.26089 1.27128 1.28109 1.28416 1.28736 1.30126 1.30633 1.30838 1.31479 1.32325 1.32916 1.33677 1.34476 1.34834 1.35426 1.36032 1.36463 1.37233 1.38261 1.39295 1.39989 1.41012 1.42464 1.42624 1.43146 1.44284 1.45376 1.46113 1.46762 1.47445 1.47754 1.48849 1.50131 1.50557 1.51616 1.52319 1.52739 1.53780 1.54172 1.55469 1.56847 1.57333 1.57825 1.58921 1.59576 1.60956 1.61475 1.62707 1.63144 1.64689 1.64850 1.66728 1.68074 1.69346 1.70670 1.70868 1.72159 1.72987 1.73665 1.74379 1.74799 1.75647 1.76282 1.77090 1.77550 1.78624 1.80465 1.81205 1.82006 1.83578 1.84188 1.85074 1.87308 1.89226 2.04113 2.04320 2.05190 2.06594 2.06888 2.07341 2.15645 2.19008 2.19704 2.22887 2.24235 2.26769 2.28931 2.31127 2.32339 2.35090 2.35387 2.35722 2.36685 2.36828 2.37346 2.38849 2.40591 2.41091 2.42649 2.44673 2.45613 2.47353 2.48776 2.50759 2.53536 2.55078 2.56023 2.57386 2.58046 2.64682 2.68345 2.68874 2.68947 2.69826 2.70691 2.72225 2.72871 2.73839 2.74228 2.75357 2.75620 2.76039 2.78610 2.79034 2.80970 2.81076 2.82833 2.84481 2.85405 2.87462 2.88511 2.90519 2.93872 2.98863 3.07390 3.07945 3.08065 3.08260 3.08563 3.09031 3.09729 3.10465 3.10911 3.11522 3.11834 3.12139 3.12522 3.13143 3.13910 3.14343 3.14718 3.15001 3.15276 3.16407 3.16602 3.16922 3.17439 3.18402 3.19209 3.19435 3.19830 3.20915 3.21904 3.22348 3.29742 3.30948 3.31331 3.31580 3.31730 3.32178 3.33664 3.34487 3.35250 3.36115 3.37297 3.38021 3.38965 3.39529 3.40876 3.67895 3.68596 3.70762 3.72055 3.72146 3.72908 3.73571 3.74205 3.74900 3.75355 3.76073 3.76141 3.78386 3.81659 3.86673 3.91607 3.91952 3.92388 3.92771 3.93197 3.94343 3.94744 3.95456 3.96364 3.96583 3.96738 3.96968 3.98463 4.00260 4.02252 5.00249 5.01576 5.02139 5.02795 5.03122 5.03550 5.03964 5.04813 5.05639 5.06787 5.07273 5.08742 5.13352 5.17349 5.23196 5.35873 5.38917 5.40962 5.42295 5.43272 5.44698 5.45130 5.46053 5.46311 5.46896 5.48108 5.51832 5.52490 5.55020 5.57748 5.66233 5.66508 5.66753 5.67406 5.67864 5.68458 5.70173 5.71211 5.71761 5.73238 5.74755 5.76783 5.79222 5.80122 5.81226 49.89325 49.90536 49.91183 49.91922 49.92077 49.92342 49.92941 49.93147 49.93698 49.94642 49.95934 49.97076 49.97198 49.97868 50.00465 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 -0.747806 0.406457 0.379701 -0.743392 0.340434 -0.746629 0.377548 0.397586 0.354009 -0.776964 0.370316 -0.664758 0.300259 -0.748223 0.365063 0.381477 -0.706938 0.367511 0.351211 -0.749780 0.377624 0.378499 -0.781031 0.353755 0.413982 -0.748113 0.391469 0.373202 -0.864132 0.458569 0.439339 -0.764919 0.356910 0.386289 -0.900403 0.441857 0.440059 -0.763702 0.407467 0.352750 -0.747940 0.366129 0.382211 0.384290 0.358759 -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 -0.006836 -0.005372 -0.015072 -0.000191 0.015201 -0.001684 0.011784 0.006343 -0.013294 0.016558 0.033775 -0.021720 -0.018487 -0.003486 0.002479 0.00000 1.76741856e+00 3.92377408e-01 -7.03106008e-02 1.72344409e+02 -1.63082413e+00 1.71376246e+02 -4.48690728e-01 -5.38305235e-02 1.63843270e+02 -14.8157 -9.7336 -0.0012 -0.0004 0.0007 5.2324 18.5634 37.0641 48.3906 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 16.6297 36.6711 48.3425 49.7163 52.5199 56.8164 60.0428 65.4993 67.4640 69.7467 71.6322 75.4313 79.8725 85.0361 89.1291 121.9743 134.7663 140.7502 149.8854 153.0857 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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/CONF12/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/ CONF12 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 1469.9578598443 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) -0.0516682185 PCM SMD-Coulomb. 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5.897472 4.973680 5.164094 5.745882 4.455045 3.223191 3.650634 3.671442 5.290203 5.719707 4.467879 0.964768 0.000000 6.348602 6.791211 5.498729 3.624701 4.378985 5.137463 5.547025 4.068341 4.714946 7.040950 7.987827 6.211098 5.848863 6.014657 6.395779 5.590099 3.015199 2.958398 2.192130 5.225091 5.835139 5.012380 4.980135 5.686472 4.185831 1.732524 2.224400 2.121168 4.225385 4.780056 3.568319 0.990500 1.569098 0.000000 4.526501 3.922930 3.042680 4.133001 5.065121 4.418136 4.382794 4.130878 3.770423 4.251381 5.139156 3.487370 2.963613 4.288179 4.222101 4.069471 3.941254 3.909011 3.391933 2.767798 3.140586 3.027670 3.990172 4.897022 3.790184 4.094921 3.951882 4.009773 2.727575 3.143121 1.743560 2.763514 3.432712 3.103701 0.000000 5.244631 4.821261 3.912631 4.081431 5.001194 4.816958 4.920583 4.248809 4.201210 5.058822 5.964758 4.437563 3.937709 4.742484 4.823766 4.369641 3.362086 3.436488 2.650531 3.195744 3.768496 3.263241 3.943573 4.789595 3.538713 3.500757 3.528846 3.520350 3.210107 3.632237 2.253109 1.791280 2.467659 2.244099 0.981065 0.000000 5.097549 3.464616 3.172575 5.103616 6.039697 5.130560 5.067404 5.043174 4.391903 3.607133 4.472120 3.494225 2.979015 3.901090 3.710110 3.591423 3.985479 4.106286 3.542622 1.788883 2.243964 2.153659 3.417217 4.282283 3.429282 4.902548 4.859446 4.731614 3.033306 3.148082 2.133131 3.243607 3.869878 3.774369 0.985034 1.575513 0.000000 6.180483 6.075693 4.660631 4.249227 4.997974 3.902238 4.701286 3.919545 3.258081 6.296512 7.224207 5.628279 5.815881 4.214590 4.960707 4.104010 2.803891 1.837612 3.075840 5.643019 5.822321 5.136553 4.381720 5.088039 3.682176 2.801854 3.171086 1.833393 2.766129 3.068958 3.004816 3.868734 4.760394 3.376986 4.165607 3.936500 4.625696 0.000000 5.362005 5.153017 3.688605 4.007605 4.826286 3.243377 3.957532 3.537867 2.461796 5.437868 6.357743 4.660712 4.896457 3.535761 4.193528 3.569651 3.134419 2.265073 3.327184 5.043472 5.108651 4.636326 4.136975 4.948182 3.607056 3.172666 3.297194 2.302296 1.795395 2.173267 2.168702 3.950743 4.894713 3.562488 3.576152 3.566467 4.016029 0.984195 0.000000 6.612853 6.549402 5.132761 4.786162 5.435778 4.108246 4.991525 4.347690 3.539569 6.765526 7.653841 6.111742 6.421179 4.472546 5.296370 4.474260 3.495471 2.521633 3.914912 6.394558 6.487604 5.848331 4.943035 5.574427 4.298764 3.480402 3.812878 2.509613 3.274794 3.478427 3.728390 4.810550 5.682619 4.278633 5.050594 4.883067 5.480519 0.964927 1.561191 0.000000 2.804302 5.211400 3.667904 2.818917 3.426945 3.723956 3.276422 2.993782 3.715177 5.935658 6.660909 3.830526 3.210268 6.396975 6.254068 6.485691 6.269077 5.988503 5.627501 5.276194 5.399096 5.745443 6.746277 7.678791 6.484434 4.534746 3.822226 4.797479 4.044406 4.866080 3.434254 4.384153 4.769254 4.245548 2.817248 3.218329 3.619139 5.520361 4.919601 6.268369 0.000000 3.025114 5.755389 3.977807 1.854749 2.475298 3.257187 2.996350 2.167342 3.368014 6.469934 7.253039 4.330582 3.866217 6.534240 6.532488 6.617267 6.034090 5.658495 5.404309 5.771790 5.934588 6.103723 6.869038 7.803130 6.483992 3.790530 2.984791 4.112529 3.969732 4.884968 3.452110 4.158144 4.567501 3.807627 3.104837 3.306099 4.029204 5.017705 4.522730 5.727548 0.978144 0.000000 0.983040 4.749303 3.019572 3.355813 3.807543 2.954656 2.127908 3.024143 3.149982 5.649362 6.252518 3.012931 2.722120 6.267005 6.050171 6.625901 7.181000 6.732415 6.731205 5.891879 5.707241 6.375424 7.344405 8.304039 7.211161 5.536434 4.735176 5.571325 3.945459 4.741633 3.728418 5.828706 6.373288 5.601527 3.827943 4.488227 4.476087 5.894375 5.125977 6.446549 1.827985 2.151899 0.000000 3.213421 4.560496 3.173736 3.148140 3.931472 3.802496 3.481114 3.245026 3.539199 5.193051 5.970190 3.416423 2.756080 5.600408 5.457203 5.614209 5.469362 5.258345 4.844781 4.327602 4.501026 4.773727 5.797955 6.723784 5.567362 4.282571 3.735974 4.438284 3.422095 4.156746 2.672236 3.728173 4.201066 3.736194 1.848121 2.340977 2.644078 4.993713 4.366442 5.800732 0.978280 1.542740 2.318496 0.000000 0.971863 3.829309 2.266732 4.472559 4.975471 3.039956 2.156898 3.872399 3.068060 4.797828 5.278719 2.027882 2.172441 5.610391 5.287898 6.154047 7.472185 6.982791 7.192011 5.763195 5.334439 6.238519 7.193929 8.131244 7.224837 6.399730 5.690199 6.215842 3.710308 4.298449 3.768821 6.630426 7.297840 6.469055 4.283373 5.112484 4.694261 6.087049 5.188560 6.515640 3.150768 3.514285 1.529828 3.290319 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:-2.8105,-3.1039,.0073;1.9218,-3.1488,.0029;.0196,-2.2564,-.5241;-3.6731,.6971,.0624;-4.6321,.752,-.0326;-2.5923,-.9708,-1.8206;-2.7315,-1.7811,-1.2857;-3.3553,.141,-.6908;-1.6402,-.7842,-1.7125;2.8715,-2.9047,.0554;3.367,-3.7319,.0896;.1095,-3.1157,-.0631;-.0367,-2.8971,.8676;2.7774,-.7581,-1.7579;2.9385,-1.5553,-1.2163;3.1296,-.0207,-1.2167;1.6361,3.181,-.2186;1.039,2.8822,-.9344;1.0878,3.1008,.5874;2.7992,-.676,1.7962;2.883,-1.4927,1.2665;3.1358,.0311,1.2078;3.5566,1.2882,-.0389;4.4213,1.7154,-.0655;2.8842,2.0139,-.0988;-2.1302,2.9926,-.0992;-2.7361,2.2241,-.029;-1.5359,2.7621,-.842;.1083,-.4551,-1.163;1.0559,-.5574,-1.424;.1185,-.2187,-.2029;-.2354,2.7118,1.8186;-.4325,3.189,2.6336;-1.0009,2.8616,1.2082;.1254,-.0127,1.5284;.0462,.9452,1.7249;1.0617,-.2592,1.7099;-.2605,2.1524,-2.0094;-.1729,1.1893,-1.8265;-.3079,2.2449,-2.9687;-2.4617,-1.0642,1.8999;-2.9502,-.4053,1.3671;-2.7184,-2.449,.7346;-1.5269,-.7856,1.8249;-1.8966,-3.4028,-.1345; 0.3167045 0.2736212 0.1969101 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= 6.53D-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 -1147.22964789556 -1147.22964789559 -0.000000000029 -1147.22964790 2 1.143304374595e+03 -5.649881746790e+03 1.889427824728e+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. PT494.200S Thu Jul 18 13:10:52 2024 -19.13462 -19.13116 -19.13072 -19.12893 -19.12784 -19.12673 -19.12196 -19.11780 -19.11632 -19.11614 -19.11585 -19.11467 -19.11399 -19.11321 -19.11305 -1.03286 -1.02658 -1.02297 -1.01960 -1.01789 -1.01535 -1.01425 -1.00804 -1.00676 -1.00218 -1.00103 -0.99406 -0.99335 -0.99025 -0.98992 -0.54569 -0.54405 -0.54227 -0.53892 -0.53700 -0.53600 -0.53381 -0.53171 -0.52622 -0.52493 -0.52256 -0.52176 -0.52102 -0.52052 -0.51610 -0.44626 -0.43834 -0.43286 -0.43068 -0.41700 -0.41116 -0.40710 -0.40073 -0.39700 -0.39572 -0.39250 -0.38473 -0.37994 -0.37459 -0.36279 -0.33188 -0.33031 -0.32973 -0.32904 -0.32700 -0.32600 -0.32403 -0.32356 -0.31957 -0.31881 -0.31771 -0.31661 -0.31543 -0.31369 -0.31104 -0.00257 0.02642 0.02957 0.04324 0.05622 0.05896 0.07440 0.07917 0.08328 0.09138 0.09933 0.10775 0.11019 0.11382 0.11661 0.12338 0.12517 0.13319 0.13499 0.14774 0.14915 0.14987 0.15562 0.16073 0.16278 0.16530 0.17086 0.17313 0.17810 0.18392 0.19388 0.19501 0.19912 0.19921 0.20253 0.21080 0.21581 0.21921 0.22349 0.22474 0.22783 0.22958 0.23398 0.23814 0.24032 0.24442 0.24552 0.25186 0.25303 0.25607 0.26237 0.26449 0.26677 0.26999 0.27261 0.27510 0.27641 0.28060 0.28562 0.28731 0.29037 0.29142 0.29601 0.29753 0.30005 0.30079 0.30655 0.30999 0.31614 0.32633 0.33953 0.35287 0.36763 0.37260 0.38117 0.39696 0.40972 0.42488 0.44535 0.45558 0.46062 0.46844 0.47310 0.48793 0.49298 0.50460 0.50805 0.51736 0.52256 0.52628 0.53144 0.54587 0.55080 0.55251 0.55795 0.56644 0.57077 0.57399 0.58359 0.58463 0.59028 0.59861 0.60145 0.60925 0.61751 0.62259 0.63180 0.64530 0.65388 0.65881 0.66379 0.66656 0.67983 0.68384 0.68743 0.69662 0.71072 0.73452 0.74325 0.76449 0.94137 0.94632 0.95506 0.95695 0.96385 0.97289 0.98921 0.99727 1.00366 1.01013 1.01550 1.01778 1.02683 1.02918 1.03749 1.04350 1.04768 1.05092 1.05560 1.05914 1.06712 1.07049 1.07301 1.07691 1.08143 1.08788 1.08977 1.09423 1.10301 1.10454 1.10522 1.11644 1.11924 1.12101 1.12647 1.13393 1.14085 1.14687 1.15502 1.15664 1.16346 1.17670 1.18073 1.20912 1.22814 1.25258 1.26089 1.27128 1.28109 1.28416 1.28736 1.30126 1.30633 1.30838 1.31479 1.32325 1.32916 1.33677 1.34476 1.34834 1.35426 1.36032 1.36463 1.37233 1.38261 1.39295 1.39989 1.41012 1.42464 1.42624 1.43146 1.44284 1.45376 1.46113 1.46762 1.47445 1.47754 1.48849 1.50131 1.50557 1.51616 1.52319 1.52739 1.53780 1.54172 1.55469 1.56847 1.57333 1.57825 1.58921 1.59576 1.60956 1.61475 1.62707 1.63144 1.64689 1.64850 1.66728 1.68074 1.69346 1.70670 1.70868 1.72159 1.72987 1.73665 1.74379 1.74799 1.75647 1.76282 1.77090 1.77550 1.78624 1.80465 1.81205 1.82006 1.83578 1.84188 1.85074 1.87308 1.89226 2.04113 2.04320 2.05190 2.06594 2.06888 2.07341 2.15645 2.19008 2.19704 2.22887 2.24235 2.26769 2.28931 2.31127 2.32339 2.35090 2.35387 2.35722 2.36685 2.36828 2.37346 2.38849 2.40591 2.41091 2.42649 2.44673 2.45613 2.47353 2.48776 2.50759 2.53536 2.55078 2.56023 2.57386 2.58046 2.64682 2.68345 2.68874 2.68947 2.69826 2.70691 2.72225 2.72871 2.73839 2.74228 2.75357 2.75620 2.76039 2.78610 2.79034 2.80970 2.81076 2.82833 2.84481 2.85405 2.87462 2.88511 2.90519 2.93872 2.98863 3.07390 3.07945 3.08065 3.08260 3.08563 3.09031 3.09729 3.10465 3.10911 3.11522 3.11833 3.12139 3.12522 3.13143 3.13910 3.14343 3.14718 3.15000 3.15276 3.16407 3.16602 3.16922 3.17439 3.18402 3.19209 3.19435 3.19830 3.20915 3.21904 3.22348 3.29742 3.30948 3.31331 3.31580 3.31730 3.32178 3.33664 3.34487 3.35250 3.36115 3.37297 3.38021 3.38965 3.39529 3.40876 3.67895 3.68596 3.70762 3.72055 3.72146 3.72908 3.73571 3.74205 3.74900 3.75355 3.76073 3.76141 3.78386 3.81659 3.86673 3.91607 3.91952 3.92388 3.92771 3.93197 3.94343 3.94744 3.95456 3.96364 3.96583 3.96738 3.96968 3.98463 4.00260 4.02252 5.00249 5.01576 5.02139 5.02795 5.03122 5.03550 5.03964 5.04813 5.05639 5.06787 5.07273 5.08742 5.13352 5.17349 5.23196 5.35873 5.38917 5.40962 5.42295 5.43272 5.44698 5.45130 5.46053 5.46311 5.46896 5.48108 5.51832 5.52490 5.55020 5.57748 5.66233 5.66508 5.66753 5.67406 5.67864 5.68458 5.70173 5.71211 5.71761 5.73238 5.74755 5.76783 5.79222 5.80122 5.81226 49.89325 49.90536 49.91183 49.91922 49.92077 49.92342 49.92941 49.93147 49.93698 49.94642 49.95934 49.97076 49.97198 49.97867 50.00465 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 -0.747806 0.406457 0.379701 -0.743392 0.340434 -0.746630 0.377548 0.397586 0.354009 -0.776965 0.370317 -0.664758 0.300258 -0.748222 0.365062 0.381476 -0.706938 0.367511 0.351211 -0.749779 0.377624 0.378499 -0.781031 0.353755 0.413982 -0.748114 0.391469 0.373203 -0.864133 0.458569 0.439339 -0.764919 0.356910 0.386289 -0.900403 0.441857 0.440059 -0.763702 0.407467 0.352750 -0.747940 0.366129 0.382211 0.384290 0.358759 -0.00000 4.4923 0.9973 -0.1787 4.6052 -102.9096 -111.2867 -113.2035 -19.3081 0.5599 0.6418 6.2237 -2.1534 -4.0703 -19.3081 0.5599 0.6418 47.9316 -68.2391 -17.6821 109.4915 45.4152 -2.8738 -9.2863 69.5918 32.0721 -7.2822 -2629.6289 -2975.5571 -1103.5712 -181.7263 -5.5754 -364.7242 61.8093 0.6870 1.7718 -1074.0336 -981.1928 -513.4227 11.2470 4.1616 -36.4437 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF12water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2296479 RMSD=6.462e-09 Dipole=-1.783685,-0.3132609,-0.0548523 Quadrupole=3.3488605,-0.323254,-3.0256065,-14.5539943,-0.9755819,-0.1701657 PG=C01 [X(H30O15)] 0 2.9576378461 2.9786245409 0.0605631505 0 -1.7677027543 3.2281366976 0.1304853026 0 0.0860465405 2.270939028 -0.4524276567 0 3.6540962153 -0.8560432537 -0.0123806691 0 4.6083559575 -0.9493723424 -0.1237662534 0 2.6208014571 0.9142460755 -1.8272631796 0 2.802800744 1.7008932556 -1.2704024373 0 3.350376119 -0.2637389109 -0.7434139437 0 1.6630876182 0.7656798113 -1.7101757691 0 -2.7263399498 3.0237749937 0.1902125873 0 -3.1847679495 3.8702053231 0.2569920595 0 0.0402354464 3.1187471065 0.0356135448 0 0.1898620455 2.8654898744 0.9568895056 0 -2.7516805212 0.9320373941 -1.688254765 0 -2.8701154341 1.7183407047 -1.1204292278 0 -3.1280414324 0.1942460396 -1.1642074066 0 -1.7619037407 -3.0982707506 -0.2862739485 0 -1.1624578274 -2.8037009226 -1.0018452757 0 -1.1993782606 -3.0667103836 0.5132523451 0 -2.7269501009 0.7414497199 1.8616854749 0 -2.7824454206 1.5769946563 1.3582034619 0 -3.1023381248 0.0679974383 1.2574601502 0 -3.5951881067 -1.1306942594 -0.0199396857 0 -4.4779781627 -1.5191225809 -0.0460682296 0 -2.9560571495 -1.8825425283 -0.1120911937 0 2.010282343 -3.0765875759 -0.2193696122 0 2.6501367703 -2.3376035812 -0.1353648087 0 1.416256042 -2.7978744864 -0.9455957328 0 -0.0902587393 0.4957824609 -1.1439713053 0 -1.0360811498 0.6469215128 -1.3871276107 0 -0.097221846 0.2305458338 -0.1914353892 0 0.1568319486 -2.7733853973 1.7350645429 0 0.3443357183 -3.2835934534 2.5321267807 0 0.9063754338 -2.9373349977 1.108650268 0 -0.0887499649 -0.0282475511 1.5327906515 0 -0.0486043215 -0.9942889383 1.6990449213 0 -1.0106862794 0.2528151466 1.7360847918 0 0.1523199879 -2.0979067666 -2.0742410664 0 0.109532279 -1.1380407014 -1.8610138678 0 0.1821797594 -2.1628485633 -3.0365174997 0 2.5467936648 0.8985360427 1.8959240644 0 2.9985709567 0.2358408654 1.3360146098 0 2.8472814163 2.3062037132 0.7691102316 0 1.599801206 0.662988395 1.826967317 0 2.0558336795 3.3209477931 -0.0581016936 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:2.9576,2.9786,.0606;-1.7677,3.2281,.1305;.086,2.2709,-.4524;3.6541,-.856,-.0124;4.6084,-.9494,-.1238;2.6208,.9142,-1.8273;2.8028,1.7009,-1.2704;3.3504,-.2637,-.7434;1.6631,.7657,-1.7102;-2.7263,3.0238,.1902;-3.1848,3.8702,.257;.0402,3.1187,.0356;.1899,2.8655,.9569;-2.7517,.932,-1.6883;-2.8701,1.7183,-1.1204;-3.128,.1942,-1.1642;-1.7619,-3.0983,-.2863;-1.1625,-2.8037,-1.0018;-1.1994,-3.0667,.5133;-2.7269,.7415,1.8617;-2.7824,1.577,1.3582;-3.1023,.068,1.2575;-3.5952,-1.1307,-.0199;-4.478,-1.5191,-.0461;-2.9561,-1.8825,-.1121;2.0103,-3.0766,-.2194;2.6501,-2.3376,-.1354;1.4163,-2.7979,-.9456;-.0903,.4958,-1.144;-1.0361,.6469,-1.3871;-.0972,.2305,-.1914;.1568,-2.7734,1.7351;.3443,-3.2836,2.5321;.9064,-2.9373,1.1086;-.0887,-.0282,1.5328;-.0486,-.9943,1.699;-1.0107,.2528,1.7361;.1523,-2.0979,-2.0742;.1095,-1.138,-1.861;.1822,-2.1628,-3.0365;2.5468,.8985,1.8959;2.9986,.2358,1.336;2.8473,2.3062,.7691;1.5998,.663,1.827;2.0558,3.3209,-.0581; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF12/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/ CONF12 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 1469.9578598443 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) -0.0516682185 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.732440 0.000000 3.001669 2.166195 0.000000 3.898083 6.789465 4.764729 0.000000 4.264740 7.626949 5.561448 0.965261 0.000000 2.817624 5.333464 3.186812 2.737777 3.213308 0.000000 1.851497 5.018412 2.893923 2.974096 3.405688 0.980832 0.000000 3.363561 6.257126 4.143080 0.988676 1.560952 1.759164 2.106498 0.000000 3.115847 4.606740 2.516902 3.078410 3.759349 0.976216 1.538496 2.200289 0.000000 5.685636 0.981996 2.981487 7.470207 8.347589 6.091982 5.869822 6.971792 5.289380 0.000000 6.209883 1.560875 3.709334 8.317455 9.170937 6.840062 6.549033 7.797334 6.083546 0.964915 0.000000 2.920872 1.813727 0.979317 5.372267 6.119046 3.871622 3.368643 4.796366 3.349381 2.772519 3.318787 0.000000 2.911492 2.155578 1.533116 5.175926 5.936672 4.179513 3.625543 4.761508 3.700383 3.019451 3.589908 0.967097 0.000000 6.312147 3.090000 3.372332 6.858554 7.756124 5.374309 5.622989 6.289491 4.417956 2.811521 3.550265 3.943123 4.403147 0.000000 6.078303 2.249352 3.080663 7.100744 8.002347 5.594314 5.674925 6.539518 4.669614 1.855428 2.574260 3.430410 3.872295 0.977101 0.000000 6.803552 3.568087 3.892255 6.958966 7.889374 5.831572 6.120143 6.508203 4.855876 3.162602 3.941536 4.475517 4.758474 0.980107 1.546385 0.000000 7.702144 6.340122 5.680752 5.868190 6.724908 6.138652 6.696044 5.863357 5.356134 6.215836 7.132975 6.480943 6.396975 4.380479 5.012354 3.671208 0.000000 7.179080 6.166973 5.254769 5.288819 6.124692 5.368193 6.007226 5.184965 4.607159 6.150301 7.086285 6.131736 6.148588 4.117345 4.835185 3.588533 0.978851 0.000000 7.350632 6.332030 5.574527 5.359063 6.214394 5.993313 6.475253 5.489638 5.274899 6.287287 7.219989 6.326505 6.108830 4.821438 5.325128 4.143362 0.978097 1.538200 0.000000 6.368951 3.178179 3.950621 6.839727 7.785089 6.498973 6.427181 6.688112 5.659612 2.828927 3.545948 4.079632 3.719946 3.555139 3.141309 3.101021 4.504275 4.818250 4.319008 0.000000 6.049545 2.294181 3.462397 7.016213 7.950013 6.307259 6.174131 6.739184 5.462229 1.860248 2.575528 3.477610 3.264335 3.114133 2.484207 2.897238 5.060031 5.233038 4.978357 0.977092 0.000000 6.828442 3.610790 4.235855 6.936552 7.899217 6.556370 6.627752 6.763954 5.657111 3.164966 3.932495 4.547060 4.330691 3.089784 2.903777 2.425092 3.768970 4.136937 3.741857 0.979562 1.545818 0.000000 7.735148 4.728820 5.030869 7.254489 8.206205 6.788720 7.107447 7.036753 5.839743 4.249550 5.025349 5.592597 5.590196 2.783818 3.139078 1.811917 2.702448 3.111473 3.126077 2.792718 3.145061 1.819756 0.000000 8.690770 5.469299 5.946429 8.159132 9.104511 7.712756 8.054641 7.958983 6.760345 4.874626 5.550594 6.475397 6.482244 3.418342 3.771027 2.451162 3.150947 3.681892 3.668390 3.437413 3.799046 2.471947 0.964820 0.000000 7.657189 5.252625 5.159616 6.690125 7.621764 6.470332 6.880926 6.541421 5.559088 4.920987 5.769111 5.832022 5.795113 3.232324 3.740387 2.334433 1.712991 2.203904 2.208898 3.291446 3.763018 2.387818 0.991088 1.566102 0.000000 6.135262 7.358337 5.687973 2.770521 3.359192 4.345665 4.955510 3.159524 4.135948 7.734195 8.687543 6.506018 6.325014 6.395544 6.900835 6.163882 3.772842 3.279179 3.292226 6.430363 6.864022 6.181289 5.936967 6.674822 5.108990 0.000000 5.328717 7.110939 5.283347 1.793901 2.400405 3.665775 4.197746 2.271778 3.617273 7.599795 8.528596 6.050833 5.858170 6.502434 6.920565 6.391879 4.479675 3.937501 3.971280 6.510134 6.860596 6.388884 6.361921 7.175507 5.624681 0.981105 0.000000 6.062685 6.899881 5.263605 3.106369 3.779136 4.001013 4.718783 3.194298 3.653003 7.234830 8.190173 6.153261 6.098950 5.642294 6.228944 5.445293 3.259700 2.579334 3.007001 6.129747 6.486607 5.786568 5.361987 6.098061 4.544192 0.978751 1.546216 0.000000 4.111579 3.450191 1.913243 4.138614 5.020585 2.826985 3.136570 3.546165 1.862164 3.888408 4.788049 2.878957 3.179245 2.751314 3.036907 3.052779 4.055522 3.472233 4.082633 4.005804 3.831157 3.875886 4.024103 4.951496 3.864454 4.246056 4.068800 3.627274 0.000000 4.845868 3.082384 2.184094 5.113374 6.000326 3.692963 3.982649 4.526000 2.721025 3.315782 4.208271 3.048372 3.452448 1.765007 2.140736 2.151954 3.970537 3.474365 4.174826 3.663708 3.384031 3.405645 3.402668 4.282154 3.422019 4.950607 4.905354 4.251532 0.988204 0.000000 4.116747 3.446693 2.065166 3.909619 4.851726 3.245155 3.425817 3.526320 2.385714 3.854873 4.793866 2.900371 2.888598 3.127093 3.281082 3.183311 3.723061 3.316345 3.547285 3.375174 3.380049 3.340126 3.757413 4.719481 3.555893 3.921669 3.761185 3.468530 0.988799 1.576231 0.000000 6.613175 6.503597 5.498667 4.354380 5.157358 5.688581 6.004428 4.758141 5.163668 6.656299 7.582103 6.133429 5.692413 5.823119 6.123060 5.291787 2.805870 3.038440 1.848830 4.548219 5.263761 4.350144 4.456022 5.121238 3.727689 2.710539 3.147218 2.961872 4.363182 4.782220 3.577646 0.000000 7.221728 7.254738 6.310872 4.829289 5.539334 6.465944 6.734121 5.374474 6.011061 7.395709 8.295038 6.878591 6.349524 6.720750 6.978052 6.149444 3.523347 3.871651 2.550675 5.107177 5.897472 4.973680 5.164094 5.745882 4.455045 3.223191 3.650634 3.671442 5.290203 5.719707 4.467879 0.964768 0.000000 6.348602 6.791211 5.498729 3.624701 4.378985 5.137463 5.547025 4.068341 4.714946 7.040950 7.987827 6.211098 5.848863 6.014657 6.395779 5.590099 3.015199 2.958398 2.192130 5.225091 5.835139 5.012380 4.980135 5.686472 4.185831 1.732524 2.224400 2.121168 4.225385 4.780056 3.568319 0.990500 1.569098 0.000000 4.526501 3.922930 3.042680 4.133001 5.065121 4.418136 4.382794 4.130878 3.770423 4.251381 5.139156 3.487370 2.963613 4.288179 4.222101 4.069471 3.941254 3.909011 3.391933 2.767798 3.140586 3.027670 3.990172 4.897022 3.790184 4.094921 3.951882 4.009773 2.727575 3.143121 1.743560 2.763514 3.432712 3.103701 0.000000 5.244631 4.821261 3.912631 4.081431 5.001194 4.816958 4.920583 4.248809 4.201210 5.058822 5.964758 4.437563 3.937709 4.742484 4.823766 4.369641 3.362086 3.436488 2.650531 3.195744 3.768496 3.263241 3.943573 4.789595 3.538713 3.500757 3.528846 3.520350 3.210107 3.632237 2.253109 1.791280 2.467659 2.244099 0.981065 0.000000 5.097549 3.464616 3.172575 5.103616 6.039697 5.130560 5.067404 5.043174 4.391903 3.607133 4.472120 3.494225 2.979015 3.901090 3.710110 3.591423 3.985479 4.106286 3.542622 1.788883 2.243964 2.153659 3.417217 4.282283 3.429282 4.902548 4.859446 4.731614 3.033306 3.148082 2.133131 3.243607 3.869878 3.774369 0.985034 1.575513 0.000000 6.180483 6.075693 4.660631 4.249227 4.997974 3.902238 4.701286 3.919545 3.258081 6.296512 7.224207 5.628279 5.815881 4.214590 4.960707 4.104010 2.803891 1.837612 3.075840 5.643019 5.822321 5.136553 4.381720 5.088039 3.682176 2.801854 3.171086 1.833393 2.766129 3.068958 3.004816 3.868734 4.760394 3.376986 4.165607 3.936500 4.625696 0.000000 5.362005 5.153017 3.688605 4.007605 4.826286 3.243377 3.957532 3.537867 2.461796 5.437868 6.357743 4.660712 4.896457 3.535761 4.193528 3.569651 3.134419 2.265073 3.327184 5.043472 5.108651 4.636326 4.136975 4.948182 3.607056 3.172666 3.297194 2.302296 1.795395 2.173267 2.168702 3.950743 4.894713 3.562488 3.576152 3.566467 4.016029 0.984195 0.000000 6.612853 6.549402 5.132761 4.786162 5.435778 4.108246 4.991525 4.347690 3.539569 6.765526 7.653841 6.111742 6.421179 4.472546 5.296370 4.474260 3.495471 2.521633 3.914912 6.394558 6.487604 5.848331 4.943035 5.574427 4.298764 3.480402 3.812878 2.509613 3.274794 3.478427 3.728390 4.810550 5.682619 4.278633 5.050594 4.883067 5.480519 0.964927 1.561191 0.000000 2.804302 5.211400 3.667904 2.818917 3.426945 3.723956 3.276422 2.993782 3.715177 5.935658 6.660909 3.830526 3.210268 6.396975 6.254068 6.485691 6.269077 5.988503 5.627501 5.276194 5.399096 5.745443 6.746277 7.678791 6.484434 4.534746 3.822226 4.797479 4.044406 4.866080 3.434254 4.384153 4.769254 4.245548 2.817248 3.218329 3.619139 5.520361 4.919601 6.268369 0.000000 3.025114 5.755389 3.977807 1.854749 2.475298 3.257187 2.996350 2.167342 3.368014 6.469934 7.253039 4.330582 3.866217 6.534240 6.532488 6.617267 6.034090 5.658495 5.404309 5.771790 5.934588 6.103723 6.869038 7.803130 6.483992 3.790530 2.984791 4.112529 3.969732 4.884968 3.452110 4.158144 4.567501 3.807627 3.104837 3.306099 4.029204 5.017705 4.522730 5.727548 0.978144 0.000000 0.983040 4.749303 3.019572 3.355813 3.807543 2.954656 2.127908 3.024143 3.149982 5.649362 6.252518 3.012931 2.722120 6.267005 6.050171 6.625901 7.181000 6.732415 6.731205 5.891879 5.707241 6.375424 7.344405 8.304039 7.211161 5.536434 4.735176 5.571325 3.945459 4.741633 3.728418 5.828706 6.373288 5.601527 3.827943 4.488227 4.476087 5.894375 5.125977 6.446549 1.827985 2.151899 0.000000 3.213421 4.560496 3.173736 3.148140 3.931472 3.802496 3.481114 3.245026 3.539199 5.193051 5.970190 3.416423 2.756080 5.600408 5.457203 5.614209 5.469362 5.258345 4.844781 4.327602 4.501026 4.773727 5.797955 6.723784 5.567362 4.282571 3.735974 4.438284 3.422095 4.156746 2.672236 3.728173 4.201066 3.736194 1.848121 2.340977 2.644078 4.993713 4.366442 5.800732 0.978280 1.542740 2.318496 0.000000 0.971863 3.829309 2.266732 4.472559 4.975471 3.039956 2.156898 3.872399 3.068060 4.797828 5.278719 2.027882 2.172441 5.610391 5.287898 6.154047 7.472185 6.982791 7.192011 5.763195 5.334439 6.238519 7.193929 8.131244 7.224837 6.399730 5.690199 6.215842 3.710308 4.298449 3.768821 6.630426 7.297840 6.469055 4.283373 5.112484 4.694261 6.087049 5.188560 6.515640 3.150768 3.514285 1.529828 3.290319 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:-2.8105,-3.1039,.0073;1.9218,-3.1488,.0029;.0196,-2.2564,-.5241;-3.6731,.6971,.0624;-4.6321,.752,-.0326;-2.5923,-.9708,-1.8206;-2.7315,-1.7811,-1.2857;-3.3553,.141,-.6908;-1.6402,-.7842,-1.7125;2.8715,-2.9047,.0554;3.367,-3.7319,.0896;.1095,-3.1157,-.0631;-.0367,-2.8971,.8676;2.7774,-.7581,-1.7579;2.9385,-1.5553,-1.2163;3.1296,-.0207,-1.2167;1.6361,3.181,-.2186;1.039,2.8822,-.9344;1.0878,3.1008,.5874;2.7992,-.676,1.7962;2.883,-1.4927,1.2665;3.1358,.0311,1.2078;3.5566,1.2882,-.0389;4.4213,1.7154,-.0655;2.8842,2.0139,-.0988;-2.1302,2.9926,-.0992;-2.7361,2.2241,-.029;-1.5359,2.7621,-.842;.1083,-.4551,-1.163;1.0559,-.5574,-1.424;.1185,-.2187,-.2029;-.2354,2.7118,1.8186;-.4325,3.189,2.6336;-1.0009,2.8616,1.2082;.1254,-.0127,1.5284;.0462,.9452,1.7249;1.0617,-.2592,1.7099;-.2605,2.1524,-2.0094;-.1729,1.1893,-1.8265;-.3079,2.2449,-2.9687;-2.4617,-1.0642,1.8999;-2.9502,-.4053,1.3671;-2.7184,-2.449,.7346;-1.5269,-.7856,1.8249;-1.8966,-3.4028,-.1345; 0.3167045 0.2736212 0.1969101 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= 6.53D-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 -1147.22964789556 -1147.22964789561 -0.000000000051 -1147.22964790 2 1.143304374595e+03 -5.649881746790e+03 1.889427824728e+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. PT17250.800S Thu Jul 18 13:30:09 2024 -19.13462 -19.13116 -19.13072 -19.12893 -19.12784 -19.12673 -19.12196 -19.11780 -19.11632 -19.11614 -19.11585 -19.11467 -19.11399 -19.11321 -19.11305 -1.03286 -1.02658 -1.02297 -1.01960 -1.01789 -1.01535 -1.01425 -1.00804 -1.00676 -1.00218 -1.00103 -0.99406 -0.99335 -0.99025 -0.98992 -0.54569 -0.54405 -0.54227 -0.53892 -0.53700 -0.53600 -0.53381 -0.53171 -0.52622 -0.52493 -0.52256 -0.52176 -0.52102 -0.52052 -0.51610 -0.44626 -0.43834 -0.43286 -0.43068 -0.41700 -0.41116 -0.40710 -0.40073 -0.39700 -0.39572 -0.39250 -0.38473 -0.37994 -0.37459 -0.36279 -0.33188 -0.33031 -0.32973 -0.32904 -0.32700 -0.32600 -0.32403 -0.32356 -0.31957 -0.31881 -0.31771 -0.31661 -0.31543 -0.31369 -0.31104 -0.00257 0.02642 0.02957 0.04324 0.05622 0.05896 0.07440 0.07917 0.08328 0.09138 0.09933 0.10775 0.11019 0.11382 0.11661 0.12338 0.12517 0.13319 0.13499 0.14774 0.14915 0.14987 0.15562 0.16073 0.16278 0.16530 0.17086 0.17313 0.17810 0.18392 0.19388 0.19501 0.19912 0.19921 0.20253 0.21080 0.21581 0.21921 0.22349 0.22474 0.22783 0.22958 0.23398 0.23814 0.24032 0.24442 0.24552 0.25186 0.25303 0.25607 0.26237 0.26449 0.26677 0.26999 0.27261 0.27510 0.27641 0.28060 0.28562 0.28731 0.29037 0.29142 0.29601 0.29753 0.30005 0.30079 0.30655 0.30999 0.31614 0.32633 0.33953 0.35287 0.36763 0.37260 0.38117 0.39696 0.40972 0.42488 0.44535 0.45558 0.46062 0.46844 0.47310 0.48793 0.49298 0.50460 0.50805 0.51736 0.52256 0.52628 0.53144 0.54587 0.55080 0.55251 0.55795 0.56644 0.57077 0.57399 0.58359 0.58463 0.59028 0.59861 0.60145 0.60925 0.61751 0.62259 0.63180 0.64530 0.65388 0.65881 0.66379 0.66656 0.67983 0.68384 0.68743 0.69662 0.71072 0.73452 0.74325 0.76449 0.94137 0.94632 0.95506 0.95695 0.96385 0.97289 0.98921 0.99727 1.00366 1.01013 1.01550 1.01778 1.02683 1.02918 1.03749 1.04350 1.04768 1.05092 1.05560 1.05914 1.06712 1.07049 1.07301 1.07691 1.08143 1.08788 1.08977 1.09423 1.10301 1.10454 1.10522 1.11644 1.11924 1.12101 1.12647 1.13393 1.14085 1.14687 1.15502 1.15664 1.16346 1.17670 1.18073 1.20912 1.22814 1.25258 1.26089 1.27128 1.28109 1.28416 1.28736 1.30126 1.30633 1.30838 1.31479 1.32325 1.32916 1.33677 1.34476 1.34834 1.35426 1.36032 1.36463 1.37233 1.38261 1.39295 1.39989 1.41012 1.42464 1.42624 1.43146 1.44284 1.45376 1.46113 1.46762 1.47445 1.47754 1.48849 1.50131 1.50557 1.51616 1.52319 1.52739 1.53780 1.54172 1.55469 1.56847 1.57333 1.57825 1.58921 1.59576 1.60956 1.61475 1.62707 1.63144 1.64689 1.64850 1.66728 1.68074 1.69346 1.70670 1.70868 1.72159 1.72987 1.73665 1.74379 1.74799 1.75647 1.76282 1.77090 1.77550 1.78624 1.80465 1.81205 1.82006 1.83578 1.84188 1.85074 1.87308 1.89226 2.04113 2.04320 2.05190 2.06594 2.06888 2.07341 2.15645 2.19008 2.19704 2.22887 2.24235 2.26769 2.28931 2.31127 2.32339 2.35090 2.35387 2.35722 2.36685 2.36828 2.37346 2.38849 2.40591 2.41091 2.42649 2.44673 2.45613 2.47353 2.48776 2.50759 2.53536 2.55078 2.56023 2.57386 2.58046 2.64682 2.68345 2.68874 2.68947 2.69826 2.70691 2.72225 2.72871 2.73839 2.74228 2.75357 2.75620 2.76039 2.78610 2.79034 2.80970 2.81076 2.82833 2.84481 2.85405 2.87462 2.88511 2.90519 2.93872 2.98863 3.07390 3.07945 3.08065 3.08260 3.08563 3.09031 3.09729 3.10465 3.10911 3.11522 3.11833 3.12139 3.12522 3.13143 3.13910 3.14343 3.14718 3.15000 3.15276 3.16407 3.16602 3.16922 3.17439 3.18402 3.19209 3.19435 3.19830 3.20915 3.21904 3.22348 3.29742 3.30948 3.31331 3.31580 3.31730 3.32178 3.33664 3.34487 3.35250 3.36115 3.37297 3.38021 3.38965 3.39529 3.40876 3.67895 3.68596 3.70762 3.72055 3.72146 3.72908 3.73571 3.74205 3.74900 3.75355 3.76073 3.76141 3.78386 3.81659 3.86673 3.91607 3.91952 3.92388 3.92771 3.93197 3.94343 3.94744 3.95456 3.96364 3.96583 3.96738 3.96968 3.98463 4.00260 4.02252 5.00249 5.01576 5.02139 5.02795 5.03122 5.03550 5.03964 5.04813 5.05639 5.06787 5.07273 5.08742 5.13352 5.17349 5.23196 5.35873 5.38917 5.40962 5.42295 5.43272 5.44698 5.45130 5.46053 5.46311 5.46896 5.48108 5.51832 5.52490 5.55020 5.57748 5.66233 5.66508 5.66753 5.67406 5.67864 5.68458 5.70173 5.71211 5.71761 5.73238 5.74755 5.76783 5.79222 5.80122 5.81226 49.89325 49.90536 49.91183 49.91922 49.92077 49.92342 49.92941 49.93147 49.93698 49.94642 49.95934 49.97076 49.97198 49.97867 50.00465 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 -0.747806 0.406457 0.379701 -0.743392 0.340434 -0.746630 0.377548 0.397586 0.354009 -0.776965 0.370317 -0.664758 0.300258 -0.748222 0.365062 0.381476 -0.706938 0.367511 0.351211 -0.749779 0.377624 0.378499 -0.781031 0.353755 0.413982 -0.748114 0.391469 0.373203 -0.864133 0.458569 0.439339 -0.764919 0.356910 0.386289 -0.900403 0.441857 0.440059 -0.763702 0.407467 0.352750 -0.747940 0.366129 0.382211 0.384290 0.358759 -0.00000 4.4923 0.9973 -0.1787 4.6052 -102.9096 -111.2867 -113.2035 -19.3081 0.5599 0.6418 6.2237 -2.1534 -4.0703 -19.3081 0.5599 0.6418 47.9316 -68.2391 -17.6821 109.4915 45.4152 -2.8738 -9.2863 69.5918 32.0721 -7.2822 -2629.6289 -2975.5571 -1103.5712 -181.7263 -5.5754 -364.7242 61.8093 0.6870 1.7718 -1074.0336 -981.1928 -513.4227 11.2470 4.1616 -36.4437 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2296479 RMSD=6.462e-09 Dipole=-1.783685,-0.3132609,-0.0548523 Quadrupole=3.3488605,-0.323254,-3.0256065,-14.5539943,-0.9755819,-0.1701657 PG=C01 [X(H30O15)] 0 2.9576378461 2.9786245409 0.0605631505 0 -1.7677027543 3.2281366976 0.1304853026 0 0.0860465405 2.270939028 -0.4524276567 0 3.6540962153 -0.8560432537 -0.0123806691 0 4.6083559575 -0.9493723424 -0.1237662534 0 2.6208014571 0.9142460755 -1.8272631796 0 2.802800744 1.7008932556 -1.2704024373 0 3.350376119 -0.2637389109 -0.7434139437 0 1.6630876182 0.7656798113 -1.7101757691 0 -2.7263399498 3.0237749937 0.1902125873 0 -3.1847679495 3.8702053231 0.2569920595 0 0.0402354464 3.1187471065 0.0356135448 0 0.1898620455 2.8654898744 0.9568895056 0 -2.7516805212 0.9320373941 -1.688254765 0 -2.8701154341 1.7183407047 -1.1204292278 0 -3.1280414324 0.1942460396 -1.1642074066 0 -1.7619037407 -3.0982707506 -0.2862739485 0 -1.1624578274 -2.8037009226 -1.0018452757 0 -1.1993782606 -3.0667103836 0.5132523451 0 -2.7269501009 0.7414497199 1.8616854749 0 -2.7824454206 1.5769946563 1.3582034619 0 -3.1023381248 0.0679974383 1.2574601502 0 -3.5951881067 -1.1306942594 -0.0199396857 0 -4.4779781627 -1.5191225809 -0.0460682296 0 -2.9560571495 -1.8825425283 -0.1120911937 0 2.010282343 -3.0765875759 -0.2193696122 0 2.6501367703 -2.3376035812 -0.1353648087 0 1.416256042 -2.7978744864 -0.9455957328 0 -0.0902587393 0.4957824609 -1.1439713053 0 -1.0360811498 0.6469215128 -1.3871276107 0 -0.097221846 0.2305458338 -0.1914353892 0 0.1568319486 -2.7733853973 1.7350645429 0 0.3443357183 -3.2835934534 2.5321267807 0 0.9063754338 -2.9373349977 1.108650268 0 -0.0887499649 -0.0282475511 1.5327906515 0 -0.0486043215 -0.9942889383 1.6990449213 0 -1.0106862794 0.2528151466 1.7360847918 0 0.1523199879 -2.0979067666 -2.0742410664 0 0.109532279 -1.1380407014 -1.8610138678 0 0.1821797594 -2.1628485633 -3.0365174997 0 2.5467936648 0.8985360427 1.8959240644 0 2.9985709567 0.2358408654 1.3360146098 0 2.8472814163 2.3062037132 0.7691102316 0 1.599801206 0.662988395 1.826967317 0 2.0558336795 3.3209477931 -0.0581016936 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:2.9576,2.9786,.0606;-1.7677,3.2281,.1305;.086,2.2709,-.4524;3.6541,-.856,-.0124;4.6084,-.9494,-.1238;2.6208,.9142,-1.8273;2.8028,1.7009,-1.2704;3.3504,-.2637,-.7434;1.6631,.7657,-1.7102;-2.7263,3.0238,.1902;-3.1848,3.8702,.257;.0402,3.1187,.0356;.1899,2.8655,.9569;-2.7517,.932,-1.6883;-2.8701,1.7183,-1.1204;-3.128,.1942,-1.1642;-1.7619,-3.0983,-.2863;-1.1625,-2.8037,-1.0018;-1.1994,-3.0667,.5133;-2.7269,.7415,1.8617;-2.7824,1.577,1.3582;-3.1023,.068,1.2575;-3.5952,-1.1307,-.0199;-4.478,-1.5191,-.0461;-2.9561,-1.8825,-.1121;2.0103,-3.0766,-.2194;2.6501,-2.3376,-.1354;1.4163,-2.7979,-.9456;-.0903,.4958,-1.144;-1.0361,.6469,-1.3871;-.0972,.2305,-.1914;.1568,-2.7734,1.7351;.3443,-3.2836,2.5321;.9064,-2.9373,1.1086;-.0887,-.0282,1.5328;-.0486,-.9943,1.699;-1.0107,.2528,1.7361;.1523,-2.0979,-2.0742;.1095,-1.138,-1.861;.1822,-2.1628,-3.0365;2.5468,.8985,1.8959;2.9986,.2358,1.336;2.8473,2.3062,.7691;1.5998,.663,1.827;2.0558,3.3209,-.0581; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF12/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/ CONF12 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 1469.9578598443 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) -0.0516682185 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.732440 0.000000 3.001669 2.166195 0.000000 3.898083 6.789465 4.764729 0.000000 4.264740 7.626949 5.561448 0.965261 0.000000 2.817624 5.333464 3.186812 2.737777 3.213308 0.000000 1.851497 5.018412 2.893923 2.974096 3.405688 0.980832 0.000000 3.363561 6.257126 4.143080 0.988676 1.560952 1.759164 2.106498 0.000000 3.115847 4.606740 2.516902 3.078410 3.759349 0.976216 1.538496 2.200289 0.000000 5.685636 0.981996 2.981487 7.470207 8.347589 6.091982 5.869822 6.971792 5.289380 0.000000 6.209883 1.560875 3.709334 8.317455 9.170937 6.840062 6.549033 7.797334 6.083546 0.964915 0.000000 2.920872 1.813727 0.979317 5.372267 6.119046 3.871622 3.368643 4.796366 3.349381 2.772519 3.318787 0.000000 2.911492 2.155578 1.533116 5.175926 5.936672 4.179513 3.625543 4.761508 3.700383 3.019451 3.589908 0.967097 0.000000 6.312147 3.090000 3.372332 6.858554 7.756124 5.374309 5.622989 6.289491 4.417956 2.811521 3.550265 3.943123 4.403147 0.000000 6.078303 2.249352 3.080663 7.100744 8.002347 5.594314 5.674925 6.539518 4.669614 1.855428 2.574260 3.430410 3.872295 0.977101 0.000000 6.803552 3.568087 3.892255 6.958966 7.889374 5.831572 6.120143 6.508203 4.855876 3.162602 3.941536 4.475517 4.758474 0.980107 1.546385 0.000000 7.702144 6.340122 5.680752 5.868190 6.724908 6.138652 6.696044 5.863357 5.356134 6.215836 7.132975 6.480943 6.396975 4.380479 5.012354 3.671208 0.000000 7.179080 6.166973 5.254769 5.288819 6.124692 5.368193 6.007226 5.184965 4.607159 6.150301 7.086285 6.131736 6.148588 4.117345 4.835185 3.588533 0.978851 0.000000 7.350632 6.332030 5.574527 5.359063 6.214394 5.993313 6.475253 5.489638 5.274899 6.287287 7.219989 6.326505 6.108830 4.821438 5.325128 4.143362 0.978097 1.538200 0.000000 6.368951 3.178179 3.950621 6.839727 7.785089 6.498973 6.427181 6.688112 5.659612 2.828927 3.545948 4.079632 3.719946 3.555139 3.141309 3.101021 4.504275 4.818250 4.319008 0.000000 6.049545 2.294181 3.462397 7.016213 7.950013 6.307259 6.174131 6.739184 5.462229 1.860248 2.575528 3.477610 3.264335 3.114133 2.484207 2.897238 5.060031 5.233038 4.978357 0.977092 0.000000 6.828442 3.610790 4.235855 6.936552 7.899217 6.556370 6.627752 6.763954 5.657111 3.164966 3.932495 4.547060 4.330691 3.089784 2.903777 2.425092 3.768970 4.136937 3.741857 0.979562 1.545818 0.000000 7.735148 4.728820 5.030869 7.254489 8.206205 6.788720 7.107447 7.036753 5.839743 4.249550 5.025349 5.592597 5.590196 2.783818 3.139078 1.811917 2.702448 3.111473 3.126077 2.792718 3.145061 1.819756 0.000000 8.690770 5.469299 5.946429 8.159132 9.104511 7.712756 8.054641 7.958983 6.760345 4.874626 5.550594 6.475397 6.482244 3.418342 3.771027 2.451162 3.150947 3.681892 3.668390 3.437413 3.799046 2.471947 0.964820 0.000000 7.657189 5.252625 5.159616 6.690125 7.621764 6.470332 6.880926 6.541421 5.559088 4.920987 5.769111 5.832022 5.795113 3.232324 3.740387 2.334433 1.712991 2.203904 2.208898 3.291446 3.763018 2.387818 0.991088 1.566102 0.000000 6.135262 7.358337 5.687973 2.770521 3.359192 4.345665 4.955510 3.159524 4.135948 7.734195 8.687543 6.506018 6.325014 6.395544 6.900835 6.163882 3.772842 3.279179 3.292226 6.430363 6.864022 6.181289 5.936967 6.674822 5.108990 0.000000 5.328717 7.110939 5.283347 1.793901 2.400405 3.665775 4.197746 2.271778 3.617273 7.599795 8.528596 6.050833 5.858170 6.502434 6.920565 6.391879 4.479675 3.937501 3.971280 6.510134 6.860596 6.388884 6.361921 7.175507 5.624681 0.981105 0.000000 6.062685 6.899881 5.263605 3.106369 3.779136 4.001013 4.718783 3.194298 3.653003 7.234830 8.190173 6.153261 6.098950 5.642294 6.228944 5.445293 3.259700 2.579334 3.007001 6.129747 6.486607 5.786568 5.361987 6.098061 4.544192 0.978751 1.546216 0.000000 4.111579 3.450191 1.913243 4.138614 5.020585 2.826985 3.136570 3.546165 1.862164 3.888408 4.788049 2.878957 3.179245 2.751314 3.036907 3.052779 4.055522 3.472233 4.082633 4.005804 3.831157 3.875886 4.024103 4.951496 3.864454 4.246056 4.068800 3.627274 0.000000 4.845868 3.082384 2.184094 5.113374 6.000326 3.692963 3.982649 4.526000 2.721025 3.315782 4.208271 3.048372 3.452448 1.765007 2.140736 2.151954 3.970537 3.474365 4.174826 3.663708 3.384031 3.405645 3.402668 4.282154 3.422019 4.950607 4.905354 4.251532 0.988204 0.000000 4.116747 3.446693 2.065166 3.909619 4.851726 3.245155 3.425817 3.526320 2.385714 3.854873 4.793866 2.900371 2.888598 3.127093 3.281082 3.183311 3.723061 3.316345 3.547285 3.375174 3.380049 3.340126 3.757413 4.719481 3.555893 3.921669 3.761185 3.468530 0.988799 1.576231 0.000000 6.613175 6.503597 5.498667 4.354380 5.157358 5.688581 6.004428 4.758141 5.163668 6.656299 7.582103 6.133429 5.692413 5.823119 6.123060 5.291787 2.805870 3.038440 1.848830 4.548219 5.263761 4.350144 4.456022 5.121238 3.727689 2.710539 3.147218 2.961872 4.363182 4.782220 3.577646 0.000000 7.221728 7.254738 6.310872 4.829289 5.539334 6.465944 6.734121 5.374474 6.011061 7.395709 8.295038 6.878591 6.349524 6.720750 6.978052 6.149444 3.523347 3.871651 2.550675 5.107177 5.897472 4.973680 5.164094 5.745882 4.455045 3.223191 3.650634 3.671442 5.290203 5.719707 4.467879 0.964768 0.000000 6.348602 6.791211 5.498729 3.624701 4.378985 5.137463 5.547025 4.068341 4.714946 7.040950 7.987827 6.211098 5.848863 6.014657 6.395779 5.590099 3.015199 2.958398 2.192130 5.225091 5.835139 5.012380 4.980135 5.686472 4.185831 1.732524 2.224400 2.121168 4.225385 4.780056 3.568319 0.990500 1.569098 0.000000 4.526501 3.922930 3.042680 4.133001 5.065121 4.418136 4.382794 4.130878 3.770423 4.251381 5.139156 3.487370 2.963613 4.288179 4.222101 4.069471 3.941254 3.909011 3.391933 2.767798 3.140586 3.027670 3.990172 4.897022 3.790184 4.094921 3.951882 4.009773 2.727575 3.143121 1.743560 2.763514 3.432712 3.103701 0.000000 5.244631 4.821261 3.912631 4.081431 5.001194 4.816958 4.920583 4.248809 4.201210 5.058822 5.964758 4.437563 3.937709 4.742484 4.823766 4.369641 3.362086 3.436488 2.650531 3.195744 3.768496 3.263241 3.943573 4.789595 3.538713 3.500757 3.528846 3.520350 3.210107 3.632237 2.253109 1.791280 2.467659 2.244099 0.981065 0.000000 5.097549 3.464616 3.172575 5.103616 6.039697 5.130560 5.067404 5.043174 4.391903 3.607133 4.472120 3.494225 2.979015 3.901090 3.710110 3.591423 3.985479 4.106286 3.542622 1.788883 2.243964 2.153659 3.417217 4.282283 3.429282 4.902548 4.859446 4.731614 3.033306 3.148082 2.133131 3.243607 3.869878 3.774369 0.985034 1.575513 0.000000 6.180483 6.075693 4.660631 4.249227 4.997974 3.902238 4.701286 3.919545 3.258081 6.296512 7.224207 5.628279 5.815881 4.214590 4.960707 4.104010 2.803891 1.837612 3.075840 5.643019 5.822321 5.136553 4.381720 5.088039 3.682176 2.801854 3.171086 1.833393 2.766129 3.068958 3.004816 3.868734 4.760394 3.376986 4.165607 3.936500 4.625696 0.000000 5.362005 5.153017 3.688605 4.007605 4.826286 3.243377 3.957532 3.537867 2.461796 5.437868 6.357743 4.660712 4.896457 3.535761 4.193528 3.569651 3.134419 2.265073 3.327184 5.043472 5.108651 4.636326 4.136975 4.948182 3.607056 3.172666 3.297194 2.302296 1.795395 2.173267 2.168702 3.950743 4.894713 3.562488 3.576152 3.566467 4.016029 0.984195 0.000000 6.612853 6.549402 5.132761 4.786162 5.435778 4.108246 4.991525 4.347690 3.539569 6.765526 7.653841 6.111742 6.421179 4.472546 5.296370 4.474260 3.495471 2.521633 3.914912 6.394558 6.487604 5.848331 4.943035 5.574427 4.298764 3.480402 3.812878 2.509613 3.274794 3.478427 3.728390 4.810550 5.682619 4.278633 5.050594 4.883067 5.480519 0.964927 1.561191 0.000000 2.804302 5.211400 3.667904 2.818917 3.426945 3.723956 3.276422 2.993782 3.715177 5.935658 6.660909 3.830526 3.210268 6.396975 6.254068 6.485691 6.269077 5.988503 5.627501 5.276194 5.399096 5.745443 6.746277 7.678791 6.484434 4.534746 3.822226 4.797479 4.044406 4.866080 3.434254 4.384153 4.769254 4.245548 2.817248 3.218329 3.619139 5.520361 4.919601 6.268369 0.000000 3.025114 5.755389 3.977807 1.854749 2.475298 3.257187 2.996350 2.167342 3.368014 6.469934 7.253039 4.330582 3.866217 6.534240 6.532488 6.617267 6.034090 5.658495 5.404309 5.771790 5.934588 6.103723 6.869038 7.803130 6.483992 3.790530 2.984791 4.112529 3.969732 4.884968 3.452110 4.158144 4.567501 3.807627 3.104837 3.306099 4.029204 5.017705 4.522730 5.727548 0.978144 0.000000 0.983040 4.749303 3.019572 3.355813 3.807543 2.954656 2.127908 3.024143 3.149982 5.649362 6.252518 3.012931 2.722120 6.267005 6.050171 6.625901 7.181000 6.732415 6.731205 5.891879 5.707241 6.375424 7.344405 8.304039 7.211161 5.536434 4.735176 5.571325 3.945459 4.741633 3.728418 5.828706 6.373288 5.601527 3.827943 4.488227 4.476087 5.894375 5.125977 6.446549 1.827985 2.151899 0.000000 3.213421 4.560496 3.173736 3.148140 3.931472 3.802496 3.481114 3.245026 3.539199 5.193051 5.970190 3.416423 2.756080 5.600408 5.457203 5.614209 5.469362 5.258345 4.844781 4.327602 4.501026 4.773727 5.797955 6.723784 5.567362 4.282571 3.735974 4.438284 3.422095 4.156746 2.672236 3.728173 4.201066 3.736194 1.848121 2.340977 2.644078 4.993713 4.366442 5.800732 0.978280 1.542740 2.318496 0.000000 0.971863 3.829309 2.266732 4.472559 4.975471 3.039956 2.156898 3.872399 3.068060 4.797828 5.278719 2.027882 2.172441 5.610391 5.287898 6.154047 7.472185 6.982791 7.192011 5.763195 5.334439 6.238519 7.193929 8.131244 7.224837 6.399730 5.690199 6.215842 3.710308 4.298449 3.768821 6.630426 7.297840 6.469055 4.283373 5.112484 4.694261 6.087049 5.188560 6.515640 3.150768 3.514285 1.529828 3.290319 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:-2.8105,-3.1039,.0073;1.9218,-3.1488,.0029;.0196,-2.2564,-.5241;-3.6731,.6971,.0624;-4.6321,.752,-.0326;-2.5923,-.9708,-1.8206;-2.7315,-1.7811,-1.2857;-3.3553,.141,-.6908;-1.6402,-.7842,-1.7125;2.8715,-2.9047,.0554;3.367,-3.7319,.0896;.1095,-3.1157,-.0631;-.0367,-2.8971,.8676;2.7774,-.7581,-1.7579;2.9385,-1.5553,-1.2163;3.1296,-.0207,-1.2167;1.6361,3.181,-.2186;1.039,2.8822,-.9344;1.0878,3.1008,.5874;2.7992,-.676,1.7962;2.883,-1.4927,1.2665;3.1358,.0311,1.2078;3.5566,1.2882,-.0389;4.4213,1.7154,-.0655;2.8842,2.0139,-.0988;-2.1302,2.9926,-.0992;-2.7361,2.2241,-.029;-1.5359,2.7621,-.842;.1083,-.4551,-1.163;1.0559,-.5574,-1.424;.1185,-.2187,-.2029;-.2354,2.7118,1.8186;-.4325,3.189,2.6336;-1.0009,2.8616,1.2082;.1254,-.0127,1.5284;.0462,.9452,1.7249;1.0617,-.2592,1.7099;-.2605,2.1524,-2.0094;-.1729,1.1893,-1.8265;-.3079,2.2449,-2.9687;-2.4617,-1.0642,1.8999;-2.9502,-.4053,1.3671;-2.7184,-2.449,.7346;-1.5269,-.7856,1.8249;-1.8966,-3.4028,-.1345; 0.3167045 0.2736212 0.1969101 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= 3.54D-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 -1147.24139690316 -1147.26997520122 -0.028578298056 -1147.27009283756 -0.000117636348 -1147.27011410208 -0.000021264517 -1147.27012485730 -0.000010755215 -1147.27012494779 -0.000000090497 -1147.27012496847 -0.000000020680 -1147.27012496892 -0.000000000449 -1147.27012497 8 1.143199188821e+03 -5.650306817334e+03 1.889917603972e+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. PT3936.200S Thu Jul 18 13:34:23 2024 -19.13415 -19.13085 -19.13047 -19.12850 -19.12752 -19.12646 -19.12141 -19.11747 -19.11627 -19.11591 -19.11557 -19.11455 -19.11391 -19.11317 -19.11296 -1.03167 -1.02555 -1.02196 -1.01867 -1.01695 -1.01437 -1.01315 -1.00690 -1.00562 -1.00107 -1.00005 -0.99303 -0.99235 -0.98905 -0.98883 -0.54459 -0.54301 -0.54120 -0.53779 -0.53593 -0.53470 -0.53256 -0.53068 -0.52523 -0.52389 -0.52141 -0.52074 -0.51993 -0.51950 -0.51488 -0.44630 -0.43837 -0.43284 -0.43058 -0.41701 -0.41128 -0.40719 -0.40076 -0.39720 -0.39570 -0.39247 -0.38482 -0.38006 -0.37470 -0.36296 -0.33202 -0.33049 -0.32997 -0.32915 -0.32718 -0.32622 -0.32403 -0.32361 -0.31967 -0.31908 -0.31790 -0.31683 -0.31561 -0.31386 -0.31121 -0.00320 0.02521 0.02855 0.04156 0.05475 0.05732 0.07309 0.07814 0.08212 0.09020 0.09815 0.10644 0.10873 0.11284 0.11579 0.12158 0.12400 0.13187 0.13371 0.14644 0.14753 0.14834 0.15415 0.15852 0.15992 0.16264 0.16846 0.17109 0.17525 0.18125 0.19054 0.19097 0.19585 0.19704 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0.89464 0.90198 0.90476 0.90848 0.91309 0.91620 0.92050 0.92715 0.92961 0.93360 0.93767 0.94198 0.94887 0.95303 0.96003 0.96842 0.97099 0.97412 0.97961 0.98398 0.98867 0.99019 0.99408 0.99754 1.00542 1.01068 1.01332 1.01743 1.01909 1.02375 1.02896 1.03251 1.03653 1.04177 1.04584 1.05143 1.05632 1.06082 1.06723 1.06740 1.07675 1.07763 1.08078 1.08251 1.08518 1.08719 1.09514 1.10461 1.10816 1.11527 1.11882 1.12010 1.12304 1.13691 1.13888 1.14496 1.14807 1.15188 1.16003 1.16661 1.17229 1.17496 1.18462 1.18801 1.19378 1.20399 1.20821 1.21550 1.22052 1.22693 1.23645 1.24161 1.24349 1.25300 1.25950 1.26478 1.26879 1.27295 1.27893 1.28737 1.29128 1.30002 1.30555 1.31264 1.32285 1.32997 1.33334 1.33743 1.34035 1.35789 1.36207 1.37263 1.37554 1.38364 1.39571 1.40248 1.40507 1.41425 1.42220 1.42786 1.43190 1.43581 1.44180 1.44577 1.45321 1.45992 1.46730 1.48122 1.49232 1.49453 1.50921 1.52092 1.52313 1.53478 1.53614 1.54279 1.54487 1.55005 1.55939 1.56340 1.57164 1.57377 1.57673 1.58067 1.58550 1.59188 1.60465 1.61429 1.62829 1.64008 1.65203 1.65655 1.67084 1.68418 1.70686 1.71811 1.72095 1.74586 1.75274 1.76351 1.78219 1.79129 1.80387 1.82490 1.82792 1.83550 1.84289 1.88051 1.90409 1.90843 1.92215 1.94832 1.97305 1.97801 1.98194 2.00996 2.02353 2.05041 2.05959 2.06568 2.09672 2.10286 2.12411 2.13456 2.15164 2.17305 2.18059 2.20000 2.20771 2.21008 2.22696 2.23732 2.25092 2.25571 2.27150 2.28255 2.29158 2.29735 2.30700 2.32814 2.34933 2.35571 2.35988 2.38641 2.39941 2.45005 2.70718 2.71186 2.72326 2.72779 2.73932 2.75412 2.76457 2.77468 2.77997 2.78757 2.79382 2.80134 2.80815 2.81301 2.83622 2.85822 2.87460 2.87661 2.88808 2.89603 2.92287 2.93659 2.95626 2.97579 3.00624 3.04636 3.06995 3.09845 3.10388 3.11899 3.12780 3.13579 3.15546 3.16001 3.17280 3.18207 3.18853 3.19465 3.20637 3.22084 3.22480 3.24231 3.24801 3.25721 3.26430 3.26913 3.27051 3.28740 3.29104 3.29894 3.31278 3.31835 3.32688 3.33520 3.34041 3.35094 3.35656 3.36246 3.36644 3.38007 3.38326 3.39314 3.40446 3.41435 3.41762 3.42488 3.43132 3.43933 3.44640 3.45121 3.45804 3.46033 3.46636 3.47192 3.47752 3.48489 3.48791 3.49052 3.49517 3.50074 3.50427 3.51181 3.51813 3.52037 3.52279 3.53515 3.54302 3.55002 3.55656 3.55990 3.56713 3.56940 3.57506 3.57823 3.59643 3.59926 3.60755 3.61908 3.62698 3.63640 3.64698 3.65310 3.68242 3.72813 3.81296 3.83152 3.84272 3.84686 3.84983 3.86966 3.89604 3.93174 3.94034 3.96349 3.97814 3.98247 3.99354 3.99920 4.00981 4.02281 4.03166 4.03899 4.05990 4.06819 4.07591 4.08346 4.11334 4.12998 4.14531 4.15248 4.15362 4.16247 4.16781 4.17458 4.17646 4.18702 4.19340 4.20862 4.21608 4.22511 4.23006 4.23518 4.24462 4.25488 4.26718 4.27660 4.28026 4.29795 4.30896 4.33578 4.34309 4.34686 4.35683 4.36674 4.38067 4.38125 4.39220 4.39649 4.39753 4.40740 4.41161 4.43857 4.45313 4.48701 4.49972 4.64193 4.64545 4.65086 4.65275 4.66314 4.68863 4.69591 4.73952 4.74622 4.77449 4.78756 4.79327 4.80142 4.81360 4.82203 4.83083 4.84637 4.86316 4.87830 4.88741 4.88941 4.89248 4.90246 4.91367 4.91580 4.92446 4.93387 4.96625 4.97666 5.01921 5.03180 5.03251 5.03565 5.04455 5.05477 5.05861 5.08602 5.10087 5.11393 5.14661 5.14998 5.16262 5.17034 5.18051 5.19212 5.20292 5.20581 5.20959 5.21376 5.22992 5.23758 5.24527 5.24641 5.25586 5.26221 5.26791 5.27505 5.28519 5.28788 5.29166 5.30021 5.30179 5.31214 5.31284 5.31631 5.32632 5.33387 5.34136 5.34483 5.35124 5.35400 5.35844 5.36664 5.37258 5.38025 5.38563 5.39500 5.39679 5.40167 5.40752 5.41511 5.41598 5.42448 5.43304 5.43525 5.44453 5.44668 5.44955 5.45681 5.45982 5.46633 5.46997 5.48157 5.48708 5.49025 5.50176 5.51335 5.51956 5.53158 5.53789 5.54078 5.55988 5.56623 5.57036 5.58008 5.58327 5.58827 5.59320 5.59704 5.59840 5.59952 5.60435 5.60741 5.61038 5.61881 5.62753 5.63257 5.63905 5.64244 5.64886 5.65352 5.66797 5.68969 5.69874 5.70295 5.71433 5.71704 5.73622 5.74255 5.75460 5.76156 5.77795 5.78489 5.78598 5.80320 5.82879 5.83107 5.85054 5.85565 5.86627 5.86765 5.89804 5.90322 5.92258 5.95905 5.96763 5.97436 5.98828 6.02675 6.07171 6.94441 6.95471 6.95969 6.97044 6.97540 6.98208 6.98481 7.00019 7.00396 7.01203 7.01675 7.01951 7.02461 7.02688 7.03119 7.04350 7.05188 7.06055 7.06469 7.06908 7.07362 7.09010 7.09749 7.10774 7.11147 7.13337 7.14341 7.15486 7.16217 7.20346 14.36222 14.36693 14.37033 14.37405 14.37639 14.38164 14.38229 14.38559 14.39100 14.39227 14.39490 14.39691 14.40108 14.40365 14.40481 14.40964 14.41052 14.41151 14.41649 14.41708 14.42167 14.42539 14.43578 14.44257 14.44655 14.44784 14.45394 14.45755 14.46140 14.46453 14.46789 14.46858 14.47677 14.48195 14.48312 14.48781 14.49551 14.49963 14.50091 14.51252 14.51507 14.52116 14.52793 14.56682 14.62033 14.66945 14.67592 14.67718 14.68145 14.68463 14.69366 14.69457 14.70008 14.70396 14.70638 14.71245 14.71775 14.72367 14.78982 14.83978 15.05369 15.05883 15.06318 15.07148 15.07520 15.07741 15.08037 15.08208 15.08401 15.08608 15.08715 15.09169 15.09468 15.10206 15.10928 50.02372 50.02986 50.03570 50.04093 50.04400 50.05067 50.05979 50.06149 50.07236 50.07672 50.08207 50.10106 50.12032 50.12894 50.16892 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 -0.774919 0.444907 0.405850 -0.752370 0.298733 -0.793869 0.400026 0.457567 0.364333 -0.746555 0.329328 -0.684191 0.285154 -0.819128 0.374874 0.413233 -0.801822 0.404454 0.384381 -0.824393 0.387507 0.421251 -0.781530 0.306434 0.480609 -0.873789 0.442609 0.421332 -0.985531 0.506024 0.557557 -0.774618 0.317542 0.466314 -0.922636 0.446692 0.458706 -0.759047 0.453817 0.316925 -0.799020 0.395015 0.412186 0.396252 0.343806 -0.00000 4.3366 1.0126 -0.2024 4.4579 -101.5720 -109.4777 -111.5788 -18.6203 0.5342 0.7129 5.9708 -1.9348 -4.0360 -18.6203 0.5342 0.7129 44.3543 -66.2414 -17.5270 106.5087 43.8129 -2.5981 -8.8843 67.8869 30.9584 -7.3105 -2610.9400 -2936.7208 -1088.2148 -172.0433 -5.9501 -354.2565 62.4354 1.2747 0.6701 -1055.7653 -966.9833 -510.8718 11.7413 3.6014 -34.7584 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.270125 RMSD=7.258e-09 Dipole=-1.7228917,-0.3216377,-0.0652847 Quadrupole=3.2066495,-0.2023434,-3.0043061,-14.0309383,-0.9403103,-0.2282386 PG=C01 [X(H30O15)] 0 2.9576378461 2.9786245409 0.0605631505 0 -1.7677027543 3.2281366976 0.1304853026 0 0.0860465405 2.270939028 -0.4524276567 0 3.6540962153 -0.8560432537 -0.0123806691 0 4.6083559575 -0.9493723424 -0.1237662534 0 2.6208014571 0.9142460755 -1.8272631796 0 2.802800744 1.7008932556 -1.2704024373 0 3.350376119 -0.2637389109 -0.7434139437 0 1.6630876182 0.7656798113 -1.7101757691 0 -2.7263399498 3.0237749937 0.1902125873 0 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