Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF802 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:1.3946,3.4106,.3235;-.2941,-.0476,-.0734;-.1508,1.9752,-2.4241;-3.0244,-1.4829,.3794;-2.4558,-2.2824,.3987;2.7673,2.2173,-1.8074;2.3656,2.6562,-1.0333;-3.1961,-1.2867,1.3213;2.0008,1.9147,-2.3272;-1.1255,.4178,.1582;-1.8357,-.2709,.1355;.344,1.4229,-3.0835;.2346,1.8794,-3.9244;.0506,-2.8074,-1.9396;-.4507,-2.1149,-2.4353;.5673,-3.2877,-2.5938;-.6392,.2867,2.8338;-.8602,.4334,1.8847;-.1681,-.5677,2.8094;-1.3037,-.8095,-3.1085;-1.9442,-.5938,-2.4227;-.695,-.0414,-3.1189;-3.2367,-.8403,3.117;-3.094,-1.7007,3.5234;-2.3574,-.4184,3.1362;1.1973,-1.058,-.1819;.936,-1.7126,-.862;2.0993,-.7293,-.4157;1.2972,2.2896,2.7843;.9299,2.9939,3.3275;.633,1.5715,2.8356;-1.2787,-3.6281,.452;-.8318,-3.468,-.3967;-.6721,-3.2504,1.1129;3.6322,-.1087,-.7919;3.9201,-.632,-1.5464;3.3649,.7613,-1.1785;-.9173,2.7836,-1.1494;-.1507,3.1223,-.6489;-1.1437,1.9572,-.6726;.5282,-2.1948,2.1499;1.2676,-2.6437,2.5711;1.3573,2.9825,1.2124;.8947,-1.7931,1.3262;1.5995,4.3361,.4893; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372157/Gau-255705.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372157/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF802/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/ CONF802 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 1 1 1 1 2 2 3 3 4 4 4 5 6 6 6 8 9 10 10 10 12 12 14 14 14 14 15 17 17 17 17 19 20 20 23 23 26 26 26 28 29 29 29 32 32 35 35 38 38 41 41 7 39 43 45 10 26 12 38 5 8 11 32 7 9 37 23 12 11 18 40 13 22 15 16 27 33 20 18 19 25 31 41 21 22 24 25 27 28 44 35 30 31 43 33 34 36 37 39 40 42 44 1.8311 1.8484 0.9873 0.9622 0.9806 1.8047 0.9923 1.6929 0.9813 0.9774 1.715 1.7886 0.9763 0.9743 1.6949 1.8508 1.8865 0.9895 1.7468 1.7494 0.9631 1.7958 0.9882 0.9621 1.773 1.8963 1.6985 0.9855 0.976 1.8818 1.8081 1.8887 0.9628 0.9802 0.9622 0.9754 0.9795 0.9881 1.7048 1.696 0.9623 0.9795 1.7189 0.9724 0.9734 0.9623 0.9889 0.9761 0.9806 0.9621 0.987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 39 39 43 5 5 8 7 7 9 2 2 2 11 11 18 3 3 3 9 9 13 15 15 15 16 16 27 18 18 18 19 19 25 17 15 15 21 8 8 24 2 2 2 27 27 28 30 30 31 5 5 33 28 28 36 3 3 39 19 19 42 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 19 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 39 43 45 43 45 45 8 11 11 9 37 37 11 18 40 18 40 40 9 13 22 13 22 22 16 27 33 27 33 33 19 25 31 25 31 31 41 21 22 22 24 25 25 27 28 44 28 44 44 31 43 43 33 34 34 36 37 37 39 40 40 42 44 44 89.3842 120.5679 114.2712 111.9862 114.7505 105.656 104.2622 100.1934 96.721 103.8176 103.7163 102.0364 105.8254 96.2529 108.3186 97.9289 126.4467 117.5895 91.5104 105.057 100.2798 109.0397 136.7674 107.676 106.3347 97.2116 114.5948 116.9629 128.9895 87.3034 102.3833 90.3328 93.0319 96.7049 106.4046 155.3125 160.1972 102.9431 107.132 104.1895 101.0017 95.9542 104.1676 101.2694 125.6136 92.3796 107.5559 106.1827 120.9879 104.3708 103.5589 111.5367 98.7762 97.9607 104.0231 104.2028 99.4573 104.6357 101.3139 93.91 102.9697 122.1703 94.4569 105.6542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 12 4 1 4 6 4 14 10 12 17 14 26 17 14 6 1 10 1 26 10 12 4 1 4 6 4 14 10 12 17 14 26 17 14 6 1 10 1 26 2 3 5 7 8 9 11 15 18 22 25 27 28 31 33 37 39 40 43 44 2 3 5 7 8 9 11 15 18 22 25 27 28 31 33 37 39 40 43 44 26 38 32 6 23 12 10 20 17 20 23 26 35 29 32 35 38 38 29 41 26 38 32 6 23 12 10 20 17 20 23 26 35 29 32 35 38 38 29 41 1 2 1 2 1 17 14 1 1 2 4 3 1 3 2 2 2 12 2 4 1 2 1 2 1 17 14 1 1 2 4 3 1 3 2 2 2 12 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.8906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.1573 174.2504 174.4889 172.3036 171.952 184.0952 173.7254 183.9988 178.5948 169.1309 175.6736 177.8991 176.6761 168.9159 175.0131 169.02 171.5353 181.7915 168.4319 169.3283 177.4123 179.371 174.4418 184.9307 174.6286 188.7159 183.6642 189.7634 176.7817 179.2656 165.732 179.5627 178.5586 179.8531 179.6896 182.9872 191.7538 180.7153 180.3822 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 39 39 43 43 45 45 7 7 39 39 45 45 7 7 43 43 45 45 5 5 5 8 8 8 5 5 11 11 8 8 11 11 7 7 7 37 37 37 7 7 9 9 2 2 2 11 11 11 40 40 40 11 11 11 18 18 18 40 40 40 2 2 11 11 18 18 3 3 9 9 13 13 9 9 13 13 22 22 16 16 27 27 33 33 15 15 15 16 16 16 33 33 33 15 15 16 16 27 27 18 25 31 18 18 19 19 31 31 18 18 19 19 25 25 17 17 2 2 27 27 44 44 2 2 27 27 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 26 26 26 26 26 26 26 26 26 26 26 26 6 6 6 6 6 6 29 29 29 29 29 29 38 38 38 38 38 38 10 10 10 10 10 10 23 23 23 23 32 32 32 32 12 12 12 12 12 12 35 35 35 35 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 38 38 38 38 38 38 20 20 20 20 20 20 38 38 38 38 38 38 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 19 19 19 23 23 23 23 23 23 29 29 29 29 29 29 41 41 35 35 35 35 35 35 41 41 41 41 41 41 9 37 9 37 9 37 30 31 30 31 30 31 3 40 3 40 3 40 2 18 40 2 18 40 24 25 24 25 33 34 33 34 3 13 22 3 13 22 28 36 28 36 19 25 31 19 25 31 19 25 31 27 28 44 27 28 44 27 28 44 3 39 3 39 3 39 15 21 15 21 15 21 39 40 39 40 39 40 21 22 21 22 21 22 2 28 44 2 28 44 2 28 44 5 34 5 34 5 34 41 41 41 8 24 8 24 8 24 30 43 30 43 30 43 42 44 36 37 36 37 36 37 19 42 19 42 19 42 -7.5548 -112.5811 106.2739 1.2477 -123.558 131.4158 165.6777 -82.7361 -90.3877 21.1985 34.7225 146.3086 3.2725 98.1702 -118.4612 -23.5635 119.6867 -145.4156 13.2233 -83.845 146.4441 118.3439 21.2756 -108.4353 -25.728 79.3297 -126.5271 -21.4694 -152.8682 -47.6898 -54.2407 50.9377 9.1302 114.6219 -94.1537 115.1566 -139.3518 11.8726 65.12 171.8348 -41.8951 64.8198 -32.5742 -129.3936 74.5744 73.7995 -23.0199 -179.0519 -146.1954 116.9851 -39.0468 40.5494 165.086 -65.6788 138.6771 -96.7863 32.449 -100.6967 23.8399 153.0751 36.2187 -65.0472 -89.0551 169.6791 140.7192 39.4533 -112.9268 -4.7165 -10.665 97.5453 137.9454 -113.8443 0.3453 -103.1764 -109.7373 146.741 137.7624 34.2407 164.4328 -87.1561 -75.2116 33.1995 13.2136 121.6247 37.8369 -94.6668 130.9256 150.6772 18.1735 -116.2341 -76.4234 151.0728 16.6653 -11.8991 -110.6312 -154.6486 106.6193 83.5601 -15.172 -8.6458 83.1765 -105.6008 26.3677 127.4402 -75.8065 25.266 117.3885 -141.539 110.6427 0.3227 -145.8152 103.8649 15.9397 -94.3803 158.9059 47.2664 -124.6656 -16.8228 -5.8335 102.0092 117.2878 -134.8695 -36.1116 -162.3041 -137.4458 96.3617 98.0832 -28.1093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1444.7927178309 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.94D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00080 0.00126 0.00173 0.00234 0.00247 0.00293 0.00334 0.00376 0.00385 0.00412 0.00438 0.00468 0.00511 0.00524 0.00566 0.00655 0.00663 0.00770 0.00840 0.00870 0.00977 0.01028 0.01053 0.01124 0.01238 0.01313 0.01379 0.01694 0.01720 0.01789 0.02035 0.02044 0.02263 0.02282 0.02490 0.02711 0.02944 0.03159 0.03343 0.03356 0.03459 0.03516 0.03611 0.03813 0.03881 0.04008 0.04121 0.04189 0.04379 0.04385 0.04487 0.04544 0.04759 0.04842 0.04909 0.05035 0.05162 0.05241 0.05332 0.05432 0.05570 0.05590 0.05689 0.05822 0.05896 0.05984 0.06056 0.06133 0.06203 0.06238 0.06345 0.06467 0.06635 0.06670 0.06754 0.06822 0.07025 0.07078 0.07192 0.07421 0.07479 0.07657 0.07769 0.07800 0.08135 0.08163 0.08324 0.08580 0.08946 0.09042 0.09435 0.09468 0.09865 0.10082 0.10462 0.10735 0.12654 0.14291 0.36537 0.40120 0.42028 0.44670 0.44792 0.45555 0.47123 0.47491 0.48141 0.48665 0.49246 0.49560 0.49883 0.49987 0.50445 0.50632 0.50759 0.51021 0.51387 0.51893 0.52832 0.53412 0.54855 0.54974 0.55002 0.55035 0.55049 0.55175 0.55438 0.61694 -8.32799315e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 3.43465 3.43997 1.86636 1.82366 1.85716 3.41103 1.87130 3.29862 1.85634 1.85101 3.31642 3.42549 1.85181 1.84832 3.28524 3.49560 3.52812 1.86762 3.56347 3.42388 1.82446 3.57172 1.86409 1.82306 3.44023 3.52109 3.35250 1.85153 1.85521 3.50036 3.38792 3.47080 1.84262 1.84805 1.82407 1.85259 1.84945 1.86283 3.23974 3.29733 1.82376 1.85934 3.29681 1.84706 1.84459 1.82380 1.86819 1.85158 1.84886 1.82370 1.86817 1.51534 2.01995 2.06789 1.94492 2.05487 1.85141 1.83857 1.67334 1.73736 1.82076 1.79334 1.83151 1.86527 1.52185 1.93943 1.58045 2.43792 1.81679 1.57246 1.84545 1.58964 1.97595 2.27863 1.98787 1.86134 1.66666 2.06432 2.16387 2.18683 1.43833 1.79547 1.64393 1.69618 1.64491 1.78284 2.74674 2.89320 1.67681 1.96726 1.79416 1.92116 1.66206 1.83055 1.71169 2.16408 1.59026 1.87581 1.93857 2.13355 1.83906 1.92791 1.94177 1.77519 1.68935 1.82815 1.93263 1.82923 1.83822 1.80089 1.73715 1.82121 2.09889 1.62989 1.85209 3.14659 2.97272 2.98763 3.05061 2.97535 2.97544 3.16642 2.96732 3.28794 2.89242 2.93651 3.01253 3.09911 3.04646 3.06297 3.07496 3.06125 3.03559 3.09272 2.87652 3.13192 3.06993 3.17873 3.11839 3.11015 3.07354 3.20593 3.30636 3.39758 2.95420 3.13673 2.81284 3.09294 3.20575 3.13388 3.18556 3.23800 3.27622 3.10827 3.16170 0.04864 -1.83774 1.99507 0.10868 -2.03746 2.35934 2.49626 -1.74245 -2.11491 -0.07043 0.15784 2.20231 -0.07288 1.70872 -2.09014 -0.30854 2.02034 -2.48125 -0.10619 -1.61636 2.74166 1.75149 0.24132 -1.68385 -0.54135 1.33003 -2.23831 -0.36693 -2.53213 -0.68330 -0.78759 1.06124 0.03277 1.88166 -1.51731 1.87314 -2.56116 0.32306 1.15121 -3.08951 -0.73815 1.30432 -0.59851 -2.24604 1.19543 1.27310 -0.37443 3.06704 -2.51745 2.11820 -0.72351 1.02732 3.08000 -0.91761 2.59213 -1.63837 0.64720 -1.87704 0.17564 2.46121 0.85506 -0.97112 -1.90734 2.54966 2.45309 0.62691 -2.14064 -0.44044 -0.63268 1.06753 2.30433 -2.27865 0.05612 -1.79731 -1.93258 2.49718 2.33786 0.48443 -3.08409 -1.25829 -0.85708 0.96873 0.56532 2.39112 0.73463 -1.47507 2.30225 2.72806 0.51837 -1.98750 -1.33255 2.74094 0.23507 -0.03514 -1.76898 -2.51215 2.03719 1.56629 -0.16755 -0.05008 1.61298 -1.80229 0.56719 2.49231 -1.22928 0.69584 2.57095 -1.78712 2.37340 0.26405 -2.08971 2.08413 0.32338 -1.78597 2.73636 0.80110 -2.30391 -0.32105 -0.30736 1.67550 1.98147 -2.31885 -0.68339 -2.83997 -2.37967 1.74694 1.59877 -0.55781 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 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0.00018 0.00010 -0.00001 0.00018 0.00010 -0.00037 -0.00021 0.00001 0.00017 -0.00022 -0.00006 -0.00004 0.00010 -0.00004 0.00010 -0.00002 0.00012 0.00007 0.00013 0.00014 0.00020 0.00016 0.00022 -0.00036 -0.00033 -0.00017 -0.00014 -0.00007 -0.00005 0.00001 -0.00008 0.00014 0.00015 0.00006 0.00028 0.00015 0.00006 0.00028 -0.00008 0.00001 0.00015 0.00024 -0.00010 -0.00001 -0.00029 -0.00024 -0.00048 -0.00023 -0.00021 -0.00024 -0.00021 -0.00015 -0.00012 -0.00025 -0.00023 -0.00018 -0.00015 -0.00033 -0.00030 0.00048 0.00031 0.00003 -0.00006 0.00029 0.00020 -0.00004 -0.00013 -0.00017 -0.00032 -0.00035 -0.00051 -0.00018 -0.00034 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00015 0.00001 -0.00004 0.00001 0.00000 0.00005 -0.00009 0.00000 -0.00000 -0.00007 -0.00002 0.00003 0.00000 -0.00008 -0.00004 0.00000 0.00007 -0.00001 -0.00001 0.00006 0.00015 0.00008 -0.00000 0.00000 0.00006 -0.00001 0.00004 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00004 -0.00006 0.00000 0.00000 -0.00010 -0.00001 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0.00000 -0.00006 -0.00007 -0.00014 0.00005 -0.00002 0.00009 0.00025 0.00003 0.00000 0.00005 -0.00027 0.00003 -0.00006 -0.00000 0.00001 0.00005 0.00003 -0.00002 0.00000 0.00016 0.00011 0.00005 0.00002 -0.00029 -0.00031 0.00001 -0.00021 -0.00005 -0.00001 0.00008 0.00033 0.00046 -0.00002 -0.00000 0.00016 -0.00030 0.00021 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00011 0.00000 0.00003 -0.00015 -0.00004 0.00002 0.00001 -0.00002 -0.00000 0.00004 0.00000 -0.00000 -0.00002 0.00008 -0.00050 0.00012 0.00035 0.00001 -0.00002 -0.00019 -0.00012 -0.00001 0.00017 0.00001 -0.00018 0.00009 0.00003 0.00015 0.00004 0.00008 -0.00001 -0.00002 -0.00021 -0.00007 0.00013 0.00002 0.00014 -0.00015 -0.00020 0.00034 -0.00021 0.00017 0.00000 0.00002 0.00017 -0.00002 0.00018 -0.00028 -0.00039 0.00004 0.00003 0.00001 -0.00005 0.00017 0.00000 0.00024 0.00008 0.00004 -0.00001 -0.00016 -0.00014 -0.00002 0.00018 -0.00009 0.00003 -0.00016 -0.00001 -0.00008 -0.00015 -0.00003 -0.00017 -0.00007 -0.00003 0.00015 0.00015 0.00001 -0.00004 0.00019 0.00018 -0.00009 0.00002 -0.00002 0.00029 -0.00006 -0.00002 0.00027 -0.00011 -0.00005 -0.00010 0.00000 -0.00024 -0.00002 -0.00014 -0.00005 0.00000 -0.00004 -0.00016 0.00005 0.00002 -0.00001 0.00013 0.00009 -0.00019 -0.00010 -0.00032 0.00018 0.00007 -0.00010 -0.00021 -0.00018 0.00014 -0.00004 -0.00018 -0.00012 -0.00012 0.00017 0.00003 -0.00001 0.00015 0.00012 -0.00025 -0.00029 0.00028 0.00033 0.00034 0.00039 0.00094 0.00099 0.00008 -0.00005 -0.00003 -0.00016 -0.00041 -0.00054 0.00034 0.00021 -0.00005 0.00028 0.00015 -0.00011 -0.00019 -0.00013 0.00005 0.00011 -0.00012 -0.00014 -0.00026 -0.00029 -0.00018 -0.00020 0.00009 -0.00000 -0.00003 0.00026 0.00024 0.00004 0.00018 -0.00001 0.00001 0.00001 0.00025 -0.00020 -0.00020 0.00004 -0.00008 -0.00007 0.00016 -0.00023 0.00004 -0.00010 -0.00007 0.00021 0.00007 0.00002 0.00029 0.00015 -0.00047 -0.00028 0.00011 0.00030 -0.00033 -0.00014 -0.00009 0.00006 -0.00021 -0.00005 -0.00001 0.00015 0.00008 0.00013 0.00016 0.00022 0.00022 0.00028 -0.00066 -0.00063 -0.00033 -0.00030 -0.00021 -0.00018 -0.00008 -0.00030 0.00004 0.00011 -0.00012 0.00022 0.00010 -0.00012 0.00022 -0.00008 0.00013 0.00028 0.00048 -0.00018 0.00003 -0.00035 -0.00033 -0.00057 -0.00024 -0.00026 -0.00024 -0.00026 -0.00015 -0.00017 0.00000 -0.00007 0.00007 -0.00000 -0.00005 -0.00012 0.00049 0.00034 -0.00010 -0.00022 0.00039 0.00026 0.00003 -0.00009 -0.00016 -0.00038 -0.00042 -0.00064 -0.00013 -0.00036 3.43474 3.44023 1.86639 1.82366 1.85721 3.41076 1.87133 3.29856 1.85633 1.85102 3.31647 3.42551 1.85178 1.84832 3.28540 3.49572 3.52816 1.86765 3.56318 3.42357 1.82447 3.57150 1.86404 1.82305 3.44031 3.52142 3.35295 1.85151 1.85520 3.50052 3.38762 3.47101 1.84256 1.84805 1.82407 1.85258 1.84946 1.86285 3.23974 3.29722 1.82376 1.85937 3.29666 1.84702 1.84461 1.82381 1.86817 1.85158 1.84890 1.82370 1.86817 1.51532 2.02003 2.06739 1.94504 2.05522 1.85142 1.83855 1.67316 1.73724 1.82075 1.79351 1.83152 1.86509 1.52194 1.93946 1.58060 2.43795 1.81687 1.57245 1.84543 1.58944 1.97588 2.27876 1.98789 1.86148 1.66651 2.06411 2.16422 2.18662 1.43851 1.79547 1.64394 1.69635 1.64490 1.78302 2.74646 2.89282 1.67685 1.96729 1.79417 1.92111 1.66223 1.83055 1.71193 2.16416 1.59030 1.87580 1.93842 2.13341 1.83904 1.92809 1.94168 1.77522 1.68919 1.82814 1.93255 1.82908 1.83818 1.80072 1.73708 1.82118 2.09903 1.63005 1.85209 3.14656 2.97291 2.98782 3.05051 2.97537 2.97541 3.16672 2.96726 3.28792 2.89269 2.93640 3.01248 3.09901 3.04646 3.06273 3.07495 3.06111 3.03554 3.09273 2.87647 3.13176 3.06998 3.17874 3.11838 3.11028 3.07363 3.20574 3.30626 3.39726 2.95438 3.13680 2.81273 3.09273 3.20557 3.13402 3.18551 3.23782 3.27611 3.10815 3.16186 0.04867 -1.83775 1.99522 0.10879 -2.03771 2.35905 2.49654 -1.74212 -2.11456 -0.07004 0.15878 2.20330 -0.07280 1.70867 -2.09017 -0.30870 2.01993 -2.48178 -0.10585 -1.61615 2.74160 1.75177 0.24147 -1.68396 -0.54154 1.32990 -2.23826 -0.36682 -2.53225 -0.68344 -0.78786 1.06095 0.03260 1.88146 -1.51722 1.87314 -2.56119 0.32332 1.15144 -3.08946 -0.73797 1.30431 -0.59850 -2.24603 1.19568 1.27290 -0.37463 3.06708 -2.51753 2.11813 -0.72335 1.02709 3.08005 -0.91771 2.59206 -1.63817 0.64727 -1.87703 0.17593 2.46137 0.85459 -0.97140 -1.90723 2.54996 2.45276 0.62677 -2.14074 -0.44038 -0.63288 1.06747 2.30432 -2.27851 0.05620 -1.79717 -1.93242 2.49740 2.33808 0.48471 -3.08476 -1.25892 -0.85741 0.96843 0.56510 2.39094 0.73455 -1.47536 2.30229 2.72817 0.51825 -1.98728 -1.33245 2.74082 0.23529 -0.03522 -1.76886 -2.51187 2.03768 1.56611 -0.16753 -0.05042 1.61264 -1.80286 0.56695 2.49205 -1.22952 0.69558 2.57079 -1.78729 2.37340 0.26397 -2.08963 2.08413 0.32333 -1.78609 2.73685 0.80144 -2.30401 -0.32127 -0.30697 1.67577 1.98151 -2.31894 -0.68356 -2.84035 -2.38009 1.74630 1.59863 -0.55816 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001093 0.000261 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.904623e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 3 3 4 4 4 5 6 6 6 8 9 10 10 10 12 12 14 14 14 14 15 17 17 17 17 19 20 20 23 23 26 26 26 28 29 29 29 32 32 35 35 38 38 41 41 7 39 43 45 10 26 12 38 5 8 11 32 7 9 37 23 12 11 18 40 13 22 15 16 27 33 20 18 19 25 31 41 21 22 24 25 27 28 44 35 30 31 43 33 34 36 37 39 40 42 44 1.8175 1.8204 0.9876 0.965 0.9828 1.805 0.9902 1.7456 0.9823 0.9795 1.755 1.8127 0.9799 0.9781 1.7385 1.8498 1.867 0.9883 1.8857 1.8118 0.9655 1.8901 0.9864 0.9647 1.8205 1.8633 1.7741 0.9798 0.9817 1.8523 1.7928 1.8367 0.9751 0.9779 0.9653 0.9803 0.9787 0.9858 1.7144 1.7449 0.9651 0.9839 1.7446 0.9774 0.9761 0.9651 0.9886 0.9798 0.9784 0.9651 0.9886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 39 39 43 5 5 8 7 7 9 2 2 2 11 11 18 3 3 3 9 9 13 15 15 15 16 16 27 18 18 18 19 19 25 17 15 15 21 8 8 24 2 2 2 27 27 28 30 30 31 5 5 33 28 28 36 3 3 39 19 19 42 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 19 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 39 43 45 43 45 45 8 11 11 9 37 37 11 18 40 18 40 40 9 13 22 13 22 22 16 27 33 27 33 33 19 25 31 25 31 31 41 21 22 22 24 25 25 27 28 44 28 44 44 31 43 43 33 34 34 36 37 37 39 40 40 42 44 44 86.8223 115.7345 118.4816 111.4357 117.7356 106.0781 105.3421 95.8755 99.5434 104.3218 102.7509 104.9381 106.8721 87.1958 111.1212 90.5533 139.6823 104.0945 90.0954 105.7363 91.0799 113.2136 130.556 113.8964 106.6472 95.4924 118.2766 123.9808 125.2961 82.4104 102.8728 94.1902 97.1841 94.2465 102.1494 157.3766 165.7684 96.074 112.7155 102.7977 110.0743 95.229 104.8828 98.0724 123.9928 91.1149 107.4761 111.072 122.2435 105.3704 110.4611 111.255 101.7108 96.7927 104.7451 110.7315 104.8074 105.322 103.1831 99.5313 104.3475 120.2573 93.386 106.1167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 12 4 1 4 6 4 14 10 12 17 14 26 17 14 6 1 10 1 26 10 12 4 1 4 6 4 14 10 12 17 14 26 17 14 6 1 10 1 2 3 5 7 8 9 11 15 18 22 25 27 28 31 33 37 39 40 43 44 2 3 5 7 8 9 11 15 18 22 25 27 28 31 33 37 39 40 43 26 38 32 6 23 12 10 20 17 20 23 26 35 29 32 35 38 38 29 41 26 38 32 6 23 12 10 20 17 20 23 26 35 29 32 35 38 38 29 1 2 1 2 1 17 14 1 1 2 4 3 1 3 2 2 2 12 2 4 1 2 1 2 1 17 14 1 1 2 4 3 1 3 2 2 2 12 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.2864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.3244 171.1787 174.7868 170.4751 170.4799 181.4227 170.0151 188.3849 165.7235 168.2499 172.6053 177.5659 174.5491 175.4953 176.1824 175.3965 173.9267 177.2001 164.8122 179.4457 175.8939 182.1276 178.6706 178.1987 176.1009 183.6861 189.4404 194.667 169.263 179.7214 161.1636 177.2124 183.6759 179.5579 182.519 185.5239 187.7138 178.0908 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 39 39 43 43 45 45 7 7 39 39 45 45 7 7 43 43 45 45 5 5 5 8 8 8 5 5 11 11 8 8 11 11 7 7 7 37 37 37 7 7 9 9 2 2 2 11 11 11 40 40 40 11 11 11 18 18 18 40 40 40 2 2 11 11 18 18 3 3 9 9 13 13 9 9 13 13 22 22 16 16 27 27 33 33 15 15 15 16 16 16 33 33 33 15 15 16 16 27 27 18 25 31 18 18 19 19 31 31 18 18 19 19 25 25 17 17 2 2 27 27 44 44 2 2 27 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 26 26 26 26 26 26 26 26 26 26 26 6 6 6 6 6 6 29 29 29 29 29 29 38 38 38 38 38 38 10 10 10 10 10 10 23 23 23 23 32 32 32 32 12 12 12 12 12 12 35 35 35 35 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 38 38 38 38 38 38 20 20 20 20 20 20 38 38 38 38 38 38 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 19 19 19 23 23 23 23 23 23 29 29 29 29 29 29 41 41 35 35 35 35 35 35 41 41 41 41 41 9 37 9 37 9 37 30 31 30 31 30 31 3 40 3 40 3 40 2 18 40 2 18 40 24 25 24 25 33 34 33 34 3 13 22 3 13 22 28 36 28 36 19 25 31 19 25 31 19 25 31 27 28 44 27 28 44 27 28 44 3 39 3 39 3 39 15 21 15 21 15 21 39 40 39 40 39 40 21 22 21 22 21 22 2 28 44 2 28 44 2 28 44 5 34 5 34 5 34 41 41 41 8 24 8 24 8 24 30 43 30 43 30 43 42 44 36 37 36 37 36 37 19 42 19 42 19 2.7871 -105.2949 114.3088 6.2268 -116.7378 135.1802 143.0251 -99.8353 -121.1752 -4.0356 9.0434 126.183 -4.1757 97.9023 -119.7561 -17.6781 115.7571 -142.1649 -6.0842 -92.6105 157.0853 100.353 13.8267 -96.4775 -31.0171 76.2049 -128.2457 -21.0238 -145.0804 -39.1503 -45.1258 60.8044 1.8778 107.811 -86.9354 107.3231 -146.7437 18.5099 65.9593 -177.0158 -42.293 74.7319 -34.292 -128.6888 68.4932 72.9433 -21.4535 175.7286 -144.2394 121.3638 -41.4541 58.8612 176.4713 -52.5751 148.518 -93.8719 37.0818 -107.5467 10.0634 141.0171 48.9915 -55.6413 -109.2826 146.0847 140.5519 35.9192 -122.6498 -25.2355 -36.2497 61.1647 132.0286 -130.5571 3.2155 -102.978 -110.7284 143.078 133.9495 27.7559 -176.7056 -72.0947 -49.1069 55.5039 32.3902 137.001 42.0911 -84.5151 131.9095 156.3063 29.7002 -113.8753 -76.3496 157.0442 13.4688 -2.0133 -101.3552 -143.9356 116.7225 89.7418 -9.6002 -2.8692 92.4167 -103.2634 32.4977 142.799 -70.4326 39.8688 147.3043 -102.3943 135.9857 15.1289 -119.7315 119.4117 18.5283 -102.3285 156.7818 45.8994 -132.0044 -18.3947 -17.6104 95.9993 113.5301 -132.8602 -39.1556 -162.7181 -136.3452 100.0923 91.6025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0484089573 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:2.9655,2.2288,-.5992;-.3684,-.276,-.2037;2.6637,-1.0741,-1.8065;-3.1984,-.6183,-1.5664;-3.3543,-1.0163,-.6819;4.0472,-.0559,.5926;3.7182,.7741,.1888;-3.547,.295,-1.5047;3.7658,-.7559,-.0299;-.5476,-.0585,-1.1451;-1.4911,-.2954,-1.3197;3.0025,-1.8678,-1.3209;3.6539,-2.2744,-1.9062;-.9553,-3.2014,.906;-.4588,-3.2058,.0536;-.7879,-4.0527,1.3278;-1.4559,2.3932,-.0397;-1.0682,1.6548,-.554;-1.7946,1.9448,.7654;.3349,-2.821,-1.4856;-.009,-1.9112,-1.5544;1.2981,-2.6818,-1.3894;-3.9056,2.1069,-1.4052;-4.616,2.2698,-.7723;-3.0824,2.3346,-.9239;-.0561,-.667,1.5306;-.272,-1.621,1.4974;.8238,-.5776,1.966;.971,3.3763,.8719;.9798,4.3383,.7953;.0876,3.0965,.5412;-3.3637,-1.7016,.9962;-2.5586,-2.2557,.9888;-3.0977,-.883,1.4567;2.3712,-.3097,2.7263;2.6438,-1.0869,3.2294;3.0131,-.2452,1.9771;1.8965,.3772,-2.3999;2.2712,1.0783,-1.8271;.993,.2368,-2.0518;-2.2812,.7328,2.0567;-2.3907,1.0159,2.9728;2.2538,2.6768,-.0814;-1.416,.2561,2.0183;3.5455,2.9307,-.9189; 0.3251733 0.2291541 0.1958814 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= 525 524 524 524 525 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= 7.19D-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= 524 523 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 1.55676316e+00 -1.98046120e-01 1.77419678e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 -0.000264685 -0.001504536 -0.003081876 0.001200373 -0.000751186 -0.000003827 -0.000310265 0.000498077 0.000235501 -0.002471421 0.000288470 -0.001944318 0.000719549 -0.001523907 -0.000320380 0.002740164 0.000624157 -0.000599713 -0.001713830 0.001802378 0.002613056 -0.000746966 0.000462111 0.002042919 -0.002875580 -0.000758302 -0.002400173 -0.001403064 0.001050767 -0.000472924 0.000660722 0.000569240 -0.000413606 0.001551567 -0.001710549 0.000613312 0.000166179 0.000923226 -0.002750580 -0.000652841 -0.001248728 0.003029720 -0.000456611 0.000558619 -0.000918346 0.001297567 -0.001772654 -0.001643160 -0.000648638 0.001758808 0.001985433 -0.000420967 0.000205067 -0.001737092 0.001157529 -0.002386128 -0.000050910 -0.000555932 -0.002111123 -0.002275218 -0.002733473 0.000601631 0.002558874 0.001920631 0.002938744 -0.000176361 -0.002826672 0.000914626 -0.001248051 -0.000385464 -0.003148850 0.001943726 0.003723293 0.002115904 -0.000096510 -0.001135437 0.001284388 0.001441799 -0.000055182 -0.001143436 -0.001246579 -0.000702482 -0.000616348 0.000307101 0.002693015 -0.000144036 -0.000612388 -0.000641878 0.002563147 0.002391064 -0.002423755 -0.003098252 0.000295346 -0.002605635 -0.001793816 0.000293041 0.002076578 0.000774407 -0.003638910 0.002434874 0.001333896 0.002573160 0.001388271 -0.000168481 0.002121854 0.001876148 -0.002014757 -0.002033800 -0.000037463 0.001465074 -0.000562971 -0.001621242 0.002193370 -0.001478675 0.002362857 0.001226841 0.001635730 -0.000562498 -0.002604722 0.001244030 -0.003144887 0.000018838 0.001479165 0.001899710 -0.001555828 0.001573707 0.000053343 -0.000250072 0.000605137 0.000800157 0.001312649 -0.001748223 0.000674343 0.002821276 0.000470914 0.003723293 0.001665503 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22360068999 -1147.22360148476 -0.000000794766 -1147.22360148343 0.000000001326 -1147.22360149558 -0.000000012148 -1147.22360149574 -0.000000000160 -1147.22360150 5 1.143302778513e+03 -5.589953000026e+03 1.860243929589e+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) PT118542.800S Fri Jul 19 01:30:21 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 -0.779471 0.409140 0.445861 -0.842458 0.397278 -0.767241 0.407647 0.414516 0.376900 -0.883076 0.481601 -0.790327 0.336119 -0.805202 0.447541 0.343649 -0.767296 0.389917 0.358554 -0.699657 0.312029 0.403812 -0.692283 0.302385 0.380662 -0.890256 0.408482 0.507750 -0.748584 0.314615 0.440985 -0.711579 0.378611 0.347829 -0.774869 0.317148 0.433950 -0.754110 0.373306 0.385449 -0.746093 0.346376 0.441932 0.413711 0.334748 -0.00000 -19.12907 -19.12857 -19.12749 -19.12694 -19.12517 -19.12439 -19.12432 -19.12159 -19.12048 -19.11916 -19.11907 -19.11568 -19.11425 -19.11335 -19.11188 -1.03089 -1.02396 -1.02333 -1.01838 -1.01668 -1.01358 -1.01143 -1.01129 -1.00585 -1.00295 -1.00264 -0.99718 -0.99488 -0.99156 -0.98751 -0.54867 -0.54393 -0.53841 -0.53777 -0.53545 -0.53361 -0.53238 -0.53054 -0.52904 -0.52656 -0.52467 -0.52226 -0.52172 -0.52084 -0.51840 -0.44221 -0.43322 -0.42667 -0.41970 -0.41554 -0.41161 -0.41020 -0.40479 -0.39908 -0.39550 -0.39002 -0.38641 -0.38174 -0.37684 -0.36828 -0.33203 -0.33004 -0.32797 -0.32658 -0.32504 -0.32386 -0.32298 -0.32179 -0.32077 -0.32023 -0.31839 -0.31773 -0.31627 -0.31490 -0.31139 -0.00222 0.02524 0.02976 0.04131 0.05299 0.06136 0.06719 0.07159 0.08216 0.09393 0.10133 0.10391 0.10597 0.10983 0.11535 0.11825 0.12245 0.13296 0.13483 0.13944 0.14484 0.14765 0.14908 0.15470 0.16159 0.16568 0.16730 0.17133 0.17547 0.18093 0.18520 0.18893 0.19398 0.19718 0.19960 0.20321 0.20463 0.21194 0.21332 0.21537 0.21924 0.22448 0.23042 0.23263 0.23752 0.24137 0.24428 0.24735 0.25231 0.25530 0.25821 0.26263 0.26492 0.26965 0.27084 0.27705 0.28030 0.28088 0.28305 0.28611 0.29083 0.29189 0.29362 0.29943 0.30415 0.30532 0.30881 0.30984 0.31666 0.32369 0.32731 0.34986 0.35159 0.36410 0.37391 0.38984 0.40326 0.41705 0.42317 0.43134 0.44180 0.45376 0.46141 0.47193 0.47357 0.48141 0.49903 0.50535 0.51217 0.52162 0.52733 0.53337 0.53881 0.54274 0.54707 0.55320 0.55672 0.55908 0.56141 0.57322 0.57681 0.58624 0.59921 0.60587 0.61014 0.61812 0.63120 0.63626 0.64612 0.65318 0.66162 0.66845 0.67514 0.67948 0.68776 0.70499 0.70876 0.72600 0.73694 0.76531 0.93753 0.94065 0.95733 0.96074 0.96713 0.97361 0.97479 0.98041 0.99323 1.00144 1.00358 1.01194 1.01840 1.02714 1.02794 1.03699 1.03939 1.04439 1.05128 1.05902 1.06823 1.07225 1.07507 1.08175 1.08652 1.08900 1.09065 1.09581 1.10352 1.10856 1.11506 1.11652 1.12338 1.12507 1.13537 1.14230 1.14546 1.15563 1.15911 1.16670 1.18412 1.19394 1.20717 1.21612 1.22103 1.24005 1.24432 1.26007 1.27018 1.27942 1.28375 1.29073 1.29537 1.29947 1.31022 1.31896 1.32029 1.32422 1.33098 1.33585 1.34290 1.34882 1.35984 1.36875 1.37256 1.38117 1.38602 1.39700 1.40197 1.40842 1.42114 1.43605 1.44355 1.44927 1.45743 1.46717 1.47511 1.48238 1.48509 1.49553 1.49821 1.51006 1.52438 1.53405 1.53611 1.55173 1.55659 1.57728 1.59326 1.60217 1.60368 1.61004 1.61634 1.62714 1.63153 1.63451 1.63956 1.64941 1.65747 1.66240 1.68082 1.69509 1.69940 1.71088 1.72005 1.72780 1.73404 1.74115 1.74546 1.76174 1.77819 1.78389 1.79419 1.79824 1.81246 1.82538 1.83697 1.84517 1.85456 1.91378 2.02877 2.03167 2.03619 2.04316 2.04700 2.05053 2.05397 2.18899 2.20372 2.23454 2.25010 2.25745 2.28054 2.28522 2.29998 2.30498 2.31672 2.32891 2.34114 2.34474 2.35407 2.38641 2.39947 2.41111 2.42354 2.44655 2.45798 2.46794 2.48907 2.53735 2.54271 2.56545 2.56860 2.59152 2.60009 2.60022 2.60513 2.67675 2.67849 2.69534 2.70997 2.71818 2.71934 2.72821 2.74239 2.75471 2.75743 2.76123 2.76679 2.77574 2.78872 2.79375 2.80463 2.81912 2.82902 2.84184 2.87316 2.87857 2.90397 2.94314 3.06644 3.07085 3.08699 3.08789 3.08925 3.09263 3.09530 3.09843 3.10733 3.11696 3.11820 3.12215 3.12448 3.12540 3.12978 3.13170 3.13827 3.14462 3.14794 3.15156 3.15748 3.16287 3.16661 3.16884 3.17717 3.18047 3.19019 3.20066 3.21389 3.21809 3.29868 3.30659 3.30949 3.31167 3.31403 3.31990 3.33371 3.34092 3.34403 3.35577 3.35764 3.36639 3.36934 3.38038 3.43011 3.68637 3.69204 3.70086 3.70302 3.71949 3.72687 3.73026 3.73513 3.73856 3.75337 3.76610 3.76963 3.77129 3.77974 3.88134 3.91385 3.91741 3.91944 3.92370 3.92776 3.93088 3.93533 3.94200 3.94285 3.94597 3.96446 3.97327 3.98469 4.00710 4.05230 4.99527 5.00207 5.02033 5.02270 5.02564 5.03571 5.03949 5.04806 5.05423 5.06941 5.07351 5.10164 5.14577 5.21455 5.23207 5.35558 5.38324 5.40141 5.40717 5.42269 5.43059 5.44205 5.45570 5.46134 5.47793 5.48888 5.50204 5.51733 5.52908 5.59164 5.66338 5.66666 5.67013 5.67745 5.67907 5.68984 5.69415 5.70810 5.72835 5.74286 5.74625 5.75387 5.77133 5.78526 5.81233 49.87302 49.88643 49.89004 49.89601 49.89911 49.91282 49.91987 49.92538 49.93614 49.94084 49.94460 49.95377 49.96272 49.97564 50.00364 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 -0.771842 0.452849 0.416563 -0.839009 0.399615 -0.769270 0.403303 0.416363 0.380708 -0.896729 0.474423 -0.764077 0.337557 -0.768121 0.406993 0.353000 -0.754284 0.366572 0.369931 -0.732239 0.351497 0.377366 -0.718136 0.311763 0.394338 -0.874271 0.392406 0.491442 -0.766714 0.330272 0.440198 -0.725355 0.394245 0.342796 -0.768824 0.322433 0.421813 -0.750406 0.387551 0.366567 -0.736744 0.349760 0.434365 0.410363 0.338971 -0.00000 1.65457034e+00 9.01552349e-01 2.60030837e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2055 2.2915 6.6093 8.1621 -118.0548 -77.0719 -112.8913 -12.4297 -25.8891 -7.9904 -15.3821 25.6008 -10.2186 -12.4297 -25.8891 -7.9904 44.4672 52.5425 90.9504 85.2254 61.4550 1.2092 21.7352 -27.2835 48.7358 -32.1683 -4059.9432 -1615.9394 -1462.8008 -297.7637 -372.9600 150.0953 -125.0017 -126.6503 -33.7674 -854.0965 -931.0297 -617.9866 82.9067 -123.8331 -111.0334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2236015 8.429E-9 1.251E-5 -27.9362659,8.1080914,19.8281745,-11.3300762,-1.2628679,4.1147696 C01[X(H30O15)] 3.1297043 0.2854893 0.6598863 -0.000020977 0.000002445 -0.000006553 0.000015172 -0.000034704 0.000017417 -0.000015869 -0.000007372 0.000010935 -0.000012127 0.000005756 0.000002278 0.000023108 -0.000007020 0.000004449 -0.000001588 -0.000000209 -0.000001242 0.000003133 0.000004074 -0.000003577 -0.000006713 -0.000006862 0.000010855 -0.000002299 0.000002633 -0.000000048 -0.000021467 0.000062161 -0.000021506 0.000022756 -0.000025853 0.000002725 0.000014565 -0.000003194 -0.000009488 -0.000002872 0.000007977 -0.000002773 0.000010656 0.000016824 -0.000039399 0.000001035 -0.000006719 0.000028061 -0.000006471 -0.000009911 0.000011515 -0.000010599 0.000000178 -0.000025804 0.000011808 -0.000009525 0.000018794 0.000017492 -0.000000220 0.000004343 -0.000004855 0.000021095 -0.000000730 -0.000004300 -0.000011569 -0.000007579 -0.000012682 0.000009915 0.000009431 0.000006045 0.000008091 -0.000000383 0.000003630 -0.000008413 0.000000045 0.000001771 0.000000164 0.000010873 -0.000009518 0.000018173 0.000004795 -0.000007504 -0.000008833 -0.000019210 0.000003501 -0.000001651 -0.000005923 0.000009579 0.000007629 -0.000010736 0.000002453 -0.000005070 0.000008083 0.000000112 0.000001998 0.000004136 0.000000455 0.000012903 -0.000017561 -0.000008463 -0.000019863 0.000019347 -0.000006802 0.000000361 0.000000560 0.000005333 0.000001325 0.000011217 -0.000001637 -0.000004533 -0.000011012 -0.000008296 0.000007661 -0.000009104 -0.000011743 0.000010435 -0.000007722 0.000011753 -0.000003789 0.000001861 -0.000006907 -0.000015039 0.000011511 -0.000010001 0.000004507 -0.000001008 0.000007220 -0.000006023 -0.000003930 -0.000001338 -0.000011396 0.000012647 0.000005840 0.000000239 0.000000505 0.000017611 0.000001226 -0.000001094 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:1.3136,3.4907,.2839;-.4112,-.3054,-.1163;-.0533,2.1034,-2.6597;-3.1584,-1.7003,.5835;-2.5459,-2.468,.561;2.7645,2.3723,-1.8266;2.2977,2.8068,-1.0826;-3.2492,-1.4689,1.531;2.0505,2.1177,-2.4447;-1.2721,.1682,-.1003;-1.966,-.5049,.105;.4885,1.654,-3.3562;.3531,2.1654,-4.1638;-.0153,-2.8492,-1.9889;-.433,-2.0881,-2.4573;.3731,-3.4126,-2.6688;-.729,.3331,2.681;-.9765,.4516,1.7405;-.2886,-.5443,2.6824;-1.2213,-.5692,-2.9251;-1.4167,-.2706,-2.0177;-.5865,.1035,-3.2426;-3.259,-.775,3.2456;-3.1332,-1.4825,3.8901;-2.3823,-.3425,3.172;1.1652,-1.1847,-.1294;.9561,-1.8311,-.8339;2.0278,-.7662,-.3581;1.4587,2.0338,2.5894;1.4605,2.6012,3.3701;.6682,1.4565,2.6884;-1.2166,-3.6945,.4402;-.7997,-3.452,-.4099;-.6369,-3.3039,1.1215;3.5476,.0327,-.6692;4.0671,-.461,-1.3156;3.3014,.8766,-1.1217;-.8862,2.6775,-1.2372;-.1598,3.0204,-.676;-1.1225,1.8196,-.8305;.4195,-2.1816,2.2449;1.1265,-2.564,2.7789;1.3619,2.9953,1.1369;.85,-1.8412,1.4227;1.4242,4.4225,.5093; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF802 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:1.3136,3.4907,.2839;-.4112,-.3054,-.1163;-.0533,2.1034,-2.6597;-3.1584,-1.7003,.5835;-2.5459,-2.468,.561;2.7645,2.3723,-1.8266;2.2977,2.8068,-1.0826;-3.2492,-1.4689,1.531;2.0505,2.1177,-2.4447;-1.2721,.1682,-.1003;-1.966,-.5049,.105;.4885,1.654,-3.3562;.3531,2.1654,-4.1638;-.0153,-2.8492,-1.9889;-.433,-2.0881,-2.4573;.3731,-3.4126,-2.6688;-.729,.3331,2.681;-.9765,.4516,1.7405;-.2886,-.5443,2.6824;-1.2213,-.5692,-2.9251;-1.4167,-.2706,-2.0177;-.5865,.1035,-3.2426;-3.259,-.775,3.2456;-3.1332,-1.4825,3.8901;-2.3823,-.3425,3.172;1.1652,-1.1847,-.1294;.9561,-1.8311,-.8339;2.0278,-.7662,-.3581;1.4587,2.0338,2.5894;1.4605,2.6012,3.3701;.6682,1.4565,2.6884;-1.2166,-3.6945,.4402;-.7997,-3.452,-.4099;-.6369,-3.3039,1.1215;3.5476,.0327,-.6692;4.0671,-.461,-1.3156;3.3014,.8766,-1.1217;-.8862,2.6775,-1.2372;-.1598,3.0204,-.676;-1.1225,1.8196,-.8305;.4195,-2.1816,2.2449;1.1265,-2.564,2.7789;1.3619,2.9953,1.1369;.85,-1.8412,1.4227;1.4242,4.4225,.5093; Optimization 15-agua/ CONF802 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/CONF802/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 3 3 4 4 4 5 6 6 6 8 9 10 10 10 12 12 14 14 14 14 15 17 17 17 17 19 20 20 23 23 26 26 26 28 29 29 29 32 32 35 35 38 38 41 41 7 39 43 45 10 26 12 38 5 8 11 32 7 9 37 23 12 11 18 40 13 22 15 16 27 33 20 18 19 25 31 41 21 22 24 25 27 28 44 35 30 31 43 33 34 36 37 39 40 42 44 1.8175 1.8204 0.9876 0.965 0.9828 1.805 0.9902 1.7456 0.9823 0.9795 1.755 1.8127 0.9799 0.9781 1.7385 1.8498 1.867 0.9883 1.8857 1.8118 0.9655 1.8901 0.9864 0.9647 1.8205 1.8633 1.7741 0.9798 0.9817 1.8523 1.7928 1.8367 0.9751 0.9779 0.9653 0.9803 0.9787 0.9858 1.7144 1.7449 0.9651 0.9839 1.7446 0.9774 0.9761 0.9651 0.9886 0.9798 0.9784 0.9651 0.9886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 39 39 43 5 5 8 7 7 9 2 2 2 11 11 18 3 3 3 9 9 13 15 15 15 16 16 27 18 18 18 19 19 25 17 15 15 21 8 8 24 2 2 2 27 27 28 30 30 31 5 5 33 28 28 36 3 3 39 19 19 42 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 19 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 39 43 45 43 45 45 8 11 11 9 37 37 11 18 40 18 40 40 9 13 22 13 22 22 16 27 33 27 33 33 19 25 31 25 31 31 41 21 22 22 24 25 25 27 28 44 28 44 44 31 43 43 33 34 34 36 37 37 39 40 40 42 44 44 86.8223 115.7345 118.4816 111.4357 117.7356 106.0781 105.3421 95.8755 99.5434 104.3218 102.7509 104.9381 106.8721 87.1958 111.1212 90.5533 139.6823 104.0945 90.0954 105.7363 91.0799 113.2136 130.556 113.8964 106.6472 95.4924 118.2766 123.9808 125.2961 82.4104 102.8728 94.1902 97.1841 94.2465 102.1494 157.3766 165.7684 96.074 112.7155 102.7977 110.0743 95.229 104.8828 98.0724 123.9928 91.1149 107.4761 111.072 122.2435 105.3704 110.4611 111.255 101.7108 96.7927 104.7451 110.7315 104.8074 105.322 103.1831 99.5313 104.3475 120.2573 93.386 106.1167 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 12 4 1 4 6 4 14 10 12 17 14 26 17 14 6 1 10 1 26 10 12 4 1 4 6 4 14 10 12 17 14 26 17 14 6 1 10 1 26 2 3 5 7 8 9 11 15 18 22 25 27 28 31 33 37 39 40 43 44 2 3 5 7 8 9 11 15 18 22 25 27 28 31 33 37 39 40 43 44 26 38 32 6 23 12 10 20 17 20 23 26 35 29 32 35 38 38 29 41 26 38 32 6 23 12 10 20 17 20 23 26 35 29 32 35 38 38 29 41 1 2 1 2 1 17 14 1 1 2 4 3 1 3 2 2 2 12 2 4 1 2 1 2 1 17 14 1 1 2 4 3 1 3 2 2 2 12 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.2864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.3244 171.1787 174.7868 170.4751 170.4799 181.4227 170.0151 188.3849 165.7235 168.2499 172.6053 177.5659 174.5491 175.4953 176.1824 175.3965 173.9267 177.2001 164.8122 179.4457 175.8939 182.1276 178.6706 178.1987 176.1009 183.6861 189.4404 194.667 169.263 179.7214 161.1636 177.2124 183.6759 179.5579 182.519 185.5239 187.7138 178.0908 181.1519 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 39 39 43 43 45 45 7 7 39 39 45 45 7 7 43 43 45 45 5 5 5 8 8 8 5 5 11 11 8 8 11 11 7 7 7 37 37 37 7 7 9 9 2 2 2 11 11 11 40 40 40 11 11 11 18 18 18 40 40 40 2 2 11 11 18 18 3 3 9 9 13 13 9 9 13 13 22 22 16 16 27 27 33 33 15 15 15 16 16 16 33 33 33 15 15 16 16 27 27 18 25 31 18 18 19 19 31 31 18 18 19 19 25 25 17 17 2 2 27 27 44 44 2 2 27 27 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 26 26 26 26 26 26 26 26 26 26 26 26 6 6 6 6 6 6 29 29 29 29 29 29 38 38 38 38 38 38 10 10 10 10 10 10 23 23 23 23 32 32 32 32 12 12 12 12 12 12 35 35 35 35 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 38 38 38 38 38 38 20 20 20 20 20 20 38 38 38 38 38 38 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 19 19 19 23 23 23 23 23 23 29 29 29 29 29 29 41 41 35 35 35 35 35 35 41 41 41 41 41 41 9 37 9 37 9 37 30 31 30 31 30 31 3 40 3 40 3 40 2 18 40 2 18 40 24 25 24 25 33 34 33 34 3 13 22 3 13 22 28 36 28 36 19 25 31 19 25 31 19 25 31 27 28 44 27 28 44 27 28 44 3 39 3 39 3 39 15 21 15 21 15 21 39 40 39 40 39 40 21 22 21 22 21 22 2 28 44 2 28 44 2 28 44 5 34 5 34 5 34 41 41 41 8 24 8 24 8 24 30 43 30 43 30 43 42 44 36 37 36 37 36 37 19 42 19 42 19 42 2.7871 -105.2949 114.3088 6.2268 -116.7378 135.1802 143.0251 -99.8353 -121.1752 -4.0356 9.0434 126.183 -4.1757 97.9023 -119.7561 -17.6781 115.7571 -142.1649 -6.0842 -92.6105 157.0853 100.353 13.8267 -96.4775 -31.0171 76.2049 -128.2457 -21.0238 -145.0804 -39.1503 -45.1258 60.8044 1.8778 107.811 -86.9354 107.3231 -146.7437 18.5099 65.9593 -177.0158 -42.293 74.7319 -34.292 -128.6888 68.4932 72.9433 -21.4535 175.7286 -144.2394 121.3638 -41.4541 58.8612 176.4713 -52.5751 148.518 -93.8719 37.0818 -107.5467 10.0634 141.0171 48.9915 -55.6413 -109.2826 146.0847 140.5519 35.9192 -122.6498 -25.2355 -36.2497 61.1647 132.0286 -130.5571 3.2155 -102.978 -110.7284 143.078 133.9495 27.7559 -176.7056 -72.0947 -49.1069 55.5039 32.3902 137.001 42.0911 -84.5151 131.9095 156.3063 29.7002 -113.8753 -76.3496 157.0442 13.4688 -2.0133 -101.3552 -143.9356 116.7225 89.7418 -9.6002 -2.8692 92.4167 -103.2634 32.4977 142.799 -70.4326 39.8688 147.3043 -102.3943 135.9857 15.1289 -119.7315 119.4117 18.5283 -102.3285 156.7818 45.8994 -132.0044 -18.3947 -17.6104 95.9993 113.5301 -132.8602 -39.1556 -162.7181 -136.3452 100.0923 91.6025 -31.96 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00039 0.00049 0.00064 0.00081 0.00098 0.00104 0.00110 0.00131 0.00151 0.00165 0.00188 0.00203 0.00218 0.00239 0.00265 0.00283 0.00301 0.00313 0.00341 0.00363 0.00377 0.00395 0.00424 0.00440 0.00475 0.00488 0.00516 0.00575 0.00583 0.00635 0.00639 0.00661 0.00687 0.00714 0.00732 0.00770 0.00782 0.00812 0.00822 0.00862 0.00889 0.00897 0.00929 0.00934 0.00978 0.00999 0.01009 0.01068 0.01082 0.01109 0.01153 0.01166 0.01203 0.01208 0.01230 0.01276 0.01320 0.01356 0.01376 0.01413 0.01423 0.01473 0.01503 0.01551 0.01558 0.01590 0.01638 0.01645 0.01719 0.01756 0.01800 0.01807 0.01864 0.01884 0.01896 0.01981 0.02097 0.02178 0.02465 0.02788 0.03120 0.03347 0.03720 0.03783 0.04051 0.04187 0.04365 0.04580 0.04637 0.05234 0.05533 0.05600 0.05673 0.06124 0.06559 0.07107 0.08000 0.08730 0.33298 0.34862 0.36966 0.38776 0.40157 0.40512 0.41889 0.42510 0.43312 0.43873 0.44109 0.44674 0.45181 0.45402 0.45640 0.45809 0.46071 0.46238 0.46559 0.46848 0.46977 0.47427 0.47698 0.52576 0.52647 0.52718 0.52725 0.52735 0.52764 0.52857 Angle between quadratic step and forces= 71.49 degrees. 1 2 3 0.00109779 0.00000242 0.00000000 0.00000317 0.00000112 0.00000112 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 3.43465 3.43997 1.86636 1.82366 1.85716 3.41103 1.87130 3.29862 1.85634 1.85101 3.31642 3.42549 1.85181 1.84832 3.28524 3.49560 3.52812 1.86762 3.56347 3.42388 1.82446 3.57172 1.86409 1.82306 3.44023 3.52109 3.35250 1.85153 1.85521 3.50036 3.38792 3.47080 1.84262 1.84805 1.82407 1.85259 1.84945 1.86283 3.23974 3.29733 1.82376 1.85934 3.29681 1.84706 1.84459 1.82380 1.86819 1.85158 1.84886 1.82370 1.86817 1.51534 2.01995 2.06789 1.94492 2.05487 1.85141 1.83857 1.67334 1.73736 1.82076 1.79334 1.83151 1.86527 1.52185 1.93943 1.58045 2.43792 1.81679 1.57246 1.84545 1.58964 1.97595 2.27863 1.98787 1.86134 1.66666 2.06432 2.16387 2.18683 1.43833 1.79547 1.64393 1.69618 1.64491 1.78284 2.74674 2.89320 1.67681 1.96726 1.79416 1.92116 1.66206 1.83055 1.71169 2.16408 1.59026 1.87581 1.93857 2.13355 1.83906 1.92791 1.94177 1.77519 1.68935 1.82815 1.93263 1.82923 1.83822 1.80089 1.73715 1.82121 2.09889 1.62989 1.85209 3.14659 2.97272 2.98763 3.05061 2.97535 2.97544 3.16642 2.96732 3.28794 2.89242 2.93651 3.01253 3.09911 3.04646 3.06297 3.07496 3.06125 3.03559 3.09272 2.87652 3.13192 3.06993 3.17873 3.11839 3.11015 3.07354 3.20593 3.30636 3.39758 2.95420 3.13673 2.81284 3.09294 3.20575 3.13388 3.18556 3.23800 3.27622 3.10827 3.16170 0.04864 -1.83774 1.99507 0.10868 -2.03746 2.35934 2.49626 -1.74245 -2.11491 -0.07043 0.15784 2.20231 -0.07288 1.70872 -2.09014 -0.30854 2.02034 -2.48125 -0.10619 -1.61636 2.74166 1.75149 0.24132 -1.68385 -0.54135 1.33003 -2.23831 -0.36693 -2.53213 -0.68330 -0.78759 1.06124 0.03277 1.88166 -1.51731 1.87314 -2.56116 0.32306 1.15121 -3.08951 -0.73815 1.30432 -0.59851 -2.24604 1.19543 1.27310 -0.37443 3.06704 -2.51745 2.11820 -0.72351 1.02732 3.08000 -0.91761 2.59213 -1.63837 0.64720 -1.87704 0.17564 2.46121 0.85506 -0.97112 -1.90734 2.54966 2.45309 0.62691 -2.14064 -0.44044 -0.63268 1.06753 2.30433 -2.27865 0.05612 -1.79731 -1.93258 2.49718 2.33786 0.48443 -3.08409 -1.25829 -0.85708 0.96873 0.56532 2.39112 0.73463 -1.47507 2.30225 2.72806 0.51837 -1.98750 -1.33255 2.74094 0.23507 -0.03514 -1.76898 -2.51215 2.03719 1.56629 -0.16755 -0.05008 1.61298 -1.80229 0.56719 2.49231 -1.22928 0.69584 2.57095 -1.78712 2.37340 0.26405 -2.08971 2.08413 0.32338 -1.78597 2.73636 0.80110 -2.30391 -0.32105 -0.30736 1.67550 1.98147 -2.31885 -0.68339 -2.83997 -2.37967 1.74694 1.59877 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-2.478274e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1439.2158874754 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) -0.0481885582 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.188697 0.000000 3.529570 3.521277 0.000000 6.858253 3.159618 5.884644 0.000000 7.104789 3.113294 6.122399 0.982331 0.000000 2.794674 4.492210 2.950705 7.581317 7.571606 0.000000 1.817539 4.237585 2.917071 7.270441 7.347423 0.979934 0.000000 6.853651 3.481680 6.366909 0.979510 1.559993 7.886288 7.475346 0.000000 3.142127 4.165583 2.114812 7.133015 7.154641 0.978087 1.546321 7.533680 0.000000 4.227543 0.982765 3.432391 2.741779 3.001564 4.912484 4.546463 3.041421 4.509558 0.000000 5.172285 1.583151 4.255058 1.754972 2.097107 5.864065 5.527814 2.146945 5.432393 0.988304 0.000000 4.159843 3.891703 0.990247 6.330327 6.445362 2.834755 3.125897 6.899828 1.867000 3.988524 4.760815 0.000000 4.739283 4.803249 1.559259 7.057784 7.224722 3.364540 3.699523 7.656107 2.416355 4.810676 5.543629 0.965464 0.000000 6.864788 3.183405 4.997989 4.220971 3.612665 5.917536 6.177457 4.975238 5.398605 3.775104 3.699391 4.733087 5.478355 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0.3251733 0.2291541 0.1958814 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= 7.19D-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= 524 523 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22360149573 -1147.22360150 1 1.143302815699e+03 -5.589952985112e+03 1.860243877488e+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. 13775 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= 770000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.61D+01 1.35D+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= 2.19D+00 1.41D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.18D-02 1.36D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 7.43D-05 6.83D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.36D-07 2.46D-05. 75 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.73D-10 1.15D-06. 4 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 1.30D-13 2.15D-08. 2 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 2.85D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 756 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.145 -0.689 169.772 -0.570 1.116 163.445 158.796 -1.370 158.316 -1.283 0.921 151.302 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17678.100S Fri Jul 19 01:49:37 2024 -19.12907 -19.12857 -19.12749 -19.12694 -19.12517 -19.12439 -19.12432 -19.12159 -19.12048 -19.11916 -19.11907 -19.11568 -19.11425 -19.11335 -19.11188 -1.03089 -1.02396 -1.02333 -1.01839 -1.01668 -1.01358 -1.01143 -1.01129 -1.00585 -1.00295 -1.00264 -0.99718 -0.99488 -0.99156 -0.98751 -0.54867 -0.54393 -0.53841 -0.53777 -0.53545 -0.53361 -0.53238 -0.53054 -0.52904 -0.52656 -0.52467 -0.52226 -0.52172 -0.52084 -0.51840 -0.44221 -0.43322 -0.42667 -0.41970 -0.41554 -0.41161 -0.41021 -0.40479 -0.39908 -0.39550 -0.39002 -0.38641 -0.38174 -0.37684 -0.36828 -0.33203 -0.33004 -0.32797 -0.32658 -0.32505 -0.32386 -0.32298 -0.32179 -0.32077 -0.32023 -0.31839 -0.31773 -0.31627 -0.31490 -0.31139 -0.00222 0.02524 0.02976 0.04131 0.05299 0.06136 0.06719 0.07159 0.08216 0.09393 0.10133 0.10391 0.10597 0.10983 0.11535 0.11825 0.12245 0.13296 0.13483 0.13944 0.14484 0.14765 0.14908 0.15470 0.16159 0.16568 0.16730 0.17133 0.17547 0.18093 0.18520 0.18893 0.19398 0.19718 0.19960 0.20321 0.20463 0.21194 0.21332 0.21537 0.21924 0.22448 0.23042 0.23263 0.23752 0.24137 0.24428 0.24735 0.25231 0.25530 0.25821 0.26263 0.26492 0.26965 0.27084 0.27705 0.28030 0.28088 0.28305 0.28611 0.29083 0.29189 0.29362 0.29943 0.30415 0.30532 0.30881 0.30984 0.31666 0.32369 0.32731 0.34986 0.35159 0.36410 0.37391 0.38984 0.40326 0.41705 0.42317 0.43134 0.44180 0.45376 0.46141 0.47193 0.47357 0.48141 0.49903 0.50535 0.51217 0.52162 0.52733 0.53337 0.53881 0.54274 0.54707 0.55320 0.55672 0.55908 0.56141 0.57322 0.57681 0.58624 0.59921 0.60587 0.61014 0.61812 0.63120 0.63626 0.64612 0.65318 0.66162 0.66845 0.67514 0.67948 0.68776 0.70499 0.70876 0.72600 0.73694 0.76531 0.93753 0.94065 0.95733 0.96074 0.96713 0.97361 0.97479 0.98041 0.99323 1.00144 1.00358 1.01194 1.01840 1.02714 1.02794 1.03699 1.03939 1.04439 1.05128 1.05902 1.06823 1.07225 1.07507 1.08175 1.08652 1.08900 1.09065 1.09581 1.10352 1.10856 1.11506 1.11652 1.12338 1.12507 1.13537 1.14230 1.14546 1.15563 1.15911 1.16670 1.18412 1.19394 1.20717 1.21612 1.22103 1.24005 1.24432 1.26007 1.27018 1.27942 1.28375 1.29073 1.29537 1.29947 1.31022 1.31896 1.32029 1.32422 1.33098 1.33585 1.34290 1.34882 1.35984 1.36875 1.37256 1.38117 1.38602 1.39700 1.40197 1.40842 1.42114 1.43605 1.44355 1.44927 1.45742 1.46717 1.47511 1.48238 1.48509 1.49553 1.49821 1.51006 1.52438 1.53405 1.53611 1.55173 1.55659 1.57727 1.59326 1.60217 1.60368 1.61004 1.61634 1.62714 1.63153 1.63451 1.63956 1.64941 1.65747 1.66240 1.68082 1.69509 1.69940 1.71088 1.72005 1.72780 1.73404 1.74115 1.74546 1.76174 1.77819 1.78389 1.79419 1.79824 1.81246 1.82538 1.83697 1.84517 1.85456 1.91378 2.02877 2.03167 2.03619 2.04316 2.04700 2.05053 2.05397 2.18899 2.20372 2.23454 2.25010 2.25745 2.28054 2.28522 2.29998 2.30498 2.31672 2.32891 2.34114 2.34474 2.35407 2.38641 2.39947 2.41111 2.42354 2.44655 2.45798 2.46794 2.48907 2.53735 2.54271 2.56545 2.56860 2.59152 2.60009 2.60022 2.60513 2.67675 2.67849 2.69534 2.70997 2.71818 2.71934 2.72821 2.74239 2.75471 2.75743 2.76123 2.76679 2.77574 2.78872 2.79375 2.80463 2.81912 2.82902 2.84184 2.87316 2.87857 2.90397 2.94314 3.06644 3.07085 3.08699 3.08789 3.08925 3.09263 3.09530 3.09843 3.10733 3.11696 3.11820 3.12215 3.12448 3.12540 3.12978 3.13170 3.13827 3.14462 3.14794 3.15156 3.15748 3.16287 3.16661 3.16884 3.17717 3.18047 3.19019 3.20066 3.21389 3.21809 3.29868 3.30659 3.30949 3.31167 3.31403 3.31990 3.33371 3.34092 3.34403 3.35577 3.35764 3.36639 3.36934 3.38038 3.43011 3.68637 3.69204 3.70086 3.70302 3.71949 3.72687 3.73026 3.73513 3.73856 3.75337 3.76610 3.76963 3.77129 3.77974 3.88134 3.91385 3.91741 3.91944 3.92370 3.92776 3.93088 3.93533 3.94200 3.94285 3.94597 3.96446 3.97327 3.98469 4.00710 4.05230 4.99527 5.00207 5.02033 5.02270 5.02564 5.03571 5.03949 5.04806 5.05423 5.06941 5.07351 5.10164 5.14577 5.21455 5.23207 5.35558 5.38324 5.40141 5.40717 5.42269 5.43059 5.44205 5.45570 5.46134 5.47793 5.48888 5.50204 5.51733 5.52908 5.59164 5.66338 5.66666 5.67013 5.67745 5.67907 5.68984 5.69415 5.70810 5.72835 5.74286 5.74625 5.75387 5.77133 5.78526 5.81233 49.87302 49.88643 49.89003 49.89601 49.89911 49.91282 49.91987 49.92537 49.93614 49.94084 49.94460 49.95377 49.96272 49.97564 50.00364 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 -0.771841 0.452850 0.416562 -0.839008 0.399615 -0.769270 0.403304 0.416363 0.380708 -0.896731 0.474423 -0.764077 0.337557 -0.768120 0.406993 0.353000 -0.754283 0.366572 0.369931 -0.732239 0.351497 0.377366 -0.718138 0.311764 0.394339 -0.874272 0.392406 0.491442 -0.766716 0.330272 0.440198 -0.725355 0.394245 0.342796 -0.768825 0.322433 0.421813 -0.750406 0.387551 0.366567 -0.736745 0.349760 0.434365 0.410363 0.338970 -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 0.001494 -0.023031 0.014742 0.030542 -0.009958 -0.008127 -0.017780 -0.003376 -0.012036 0.009577 0.003755 0.011686 -0.024579 0.003712 0.023378 0.00000 1.65456964e+00 9.01552276e-01 2.60030946e+00 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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 15.99491 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 1.00783 1.00783 270.15847 5550.08991 7875.66681 9213.43802 0.99994 -0.00659 -0.00851 0.00653 0.99995 -0.00739 0.00856 0.00733 0.99994 asymmetric 1 0.01561 0.01100 0.00940 0.32517 0.22915 0.19588 974596.6 43.38 47.40 50.02 56.43 62.77 70.65 78.03 81.03 85.68 92.36 95.53 105.19 111.61 119.45 122.95 138.99 183.43 200.06 210.94 217.18 230.69 243.02 249.03 251.36 264.88 267.60 273.36 284.29 302.82 310.68 318.62 327.14 328.64 335.48 347.79 349.17 353.06 355.44 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Gaussian 16 19-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/CONF802/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/ CONF802 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 1439.2158874754 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) -0.0481885582 PCM SMD-Coulomb. 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5.893689 6.805039 4.759392 4.533166 4.171525 3.219034 3.690355 3.726338 4.613672 5.209624 4.047566 3.498294 3.829850 2.530661 4.949147 5.462042 5.637567 6.903183 6.691524 6.107573 0.965061 0.000000 0.987633 3.950841 4.148864 6.541318 6.741661 3.337409 2.416134 6.430187 3.751298 4.057218 4.938759 4.769717 5.459335 6.769470 6.479292 7.518201 3.720686 3.507566 4.200198 5.989934 5.323444 5.598089 6.325743 6.916376 5.413134 4.372074 5.229065 4.102133 1.744597 2.269839 2.292660 7.203280 6.973765 6.608759 4.100748 5.027821 3.654047 3.285032 2.367104 3.380140 5.377362 5.801491 0.000000 5.471783 2.513514 5.748225 4.097775 3.559153 5.654769 5.474998 4.117553 5.663042 3.295532 3.384075 5.931671 6.892658 3.661107 4.094025 4.408780 2.967175 2.948587 2.136621 4.981128 4.409203 5.254515 4.620000 4.699220 3.969161 1.714398 2.259093 2.390437 4.092365 4.888768 3.536954 2.944636 2.945288 2.107422 3.894146 4.444345 4.457495 5.523422 5.390639 4.729620 0.988593 1.561518 4.871894 0.000000 0.965039 5.110070 4.195683 7.648207 7.952527 3.384709 2.430561 7.589052 3.798682 5.073486 5.994672 4.845806 5.298987 7.822414 7.391714 8.520216 5.106463 4.800763 5.685540 6.611433 6.040030 6.064027 7.512284 8.189529 6.654723 5.649399 6.413300 5.295170 3.167648 3.391580 3.757291 8.536007 8.233981 8.019986 5.016686 5.844936 4.330960 3.381273 2.424894 3.880156 6.901851 7.351908 1.560333 6.355896 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:2.9655,2.2288,-.5992;-.3684,-.276,-.2037;2.6637,-1.0741,-1.8065;-3.1984,-.6183,-1.5664;-3.3543,-1.0163,-.6819;4.0472,-.0559,.5926;3.7182,.7741,.1888;-3.547,.295,-1.5047;3.7658,-.7559,-.0299;-.5476,-.0585,-1.1451;-1.4911,-.2954,-1.3197;3.0025,-1.8678,-1.3209;3.6539,-2.2744,-1.9062;-.9553,-3.2014,.906;-.4588,-3.2058,.0536;-.7879,-4.0527,1.3278;-1.4559,2.3932,-.0397;-1.0682,1.6548,-.554;-1.7946,1.9448,.7654;.3349,-2.821,-1.4856;-.009,-1.9112,-1.5544;1.2981,-2.6818,-1.3894;-3.9056,2.1069,-1.4052;-4.616,2.2698,-.7723;-3.0824,2.3346,-.9239;-.0561,-.667,1.5306;-.272,-1.621,1.4974;.8238,-.5776,1.966;.971,3.3763,.8719;.9798,4.3383,.7953;.0876,3.0965,.5412;-3.3637,-1.7016,.9962;-2.5586,-2.2557,.9888;-3.0977,-.883,1.4567;2.3712,-.3097,2.7263;2.6438,-1.0869,3.2294;3.0131,-.2452,1.9771;1.8965,.3772,-2.3999;2.2712,1.0783,-1.8271;.993,.2368,-2.0518;-2.2812,.7328,2.0567;-2.3907,1.0159,2.9728;2.2538,2.6768,-.0814;-1.416,.2561,2.0183;3.5455,2.9307,-.9189; 0.3251733 0.2291541 0.1958814 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= 7.19D-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= 524 523 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22360149574 -1147.22360149577 -0.000000000025 -1147.22360150 2 1.143302791197e+03 -5.589952941882e+03 1.860243858759e+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. PT364.400S Fri Jul 19 01:50:02 2024 -19.12907 -19.12857 -19.12749 -19.12694 -19.12517 -19.12439 -19.12432 -19.12159 -19.12048 -19.11916 -19.11907 -19.11568 -19.11425 -19.11335 -19.11188 -1.03089 -1.02396 -1.02333 -1.01838 -1.01668 -1.01358 -1.01143 -1.01129 -1.00585 -1.00295 -1.00264 -0.99718 -0.99488 -0.99156 -0.98751 -0.54867 -0.54393 -0.53841 -0.53777 -0.53545 -0.53361 -0.53238 -0.53054 -0.52904 -0.52656 -0.52467 -0.52226 -0.52172 -0.52084 -0.51840 -0.44221 -0.43322 -0.42667 -0.41970 -0.41554 -0.41161 -0.41020 -0.40479 -0.39908 -0.39550 -0.39002 -0.38641 -0.38174 -0.37684 -0.36828 -0.33203 -0.33004 -0.32797 -0.32658 -0.32505 -0.32386 -0.32298 -0.32179 -0.32077 -0.32023 -0.31839 -0.31773 -0.31627 -0.31490 -0.31139 -0.00222 0.02524 0.02976 0.04131 0.05299 0.06136 0.06719 0.07159 0.08216 0.09393 0.10133 0.10391 0.10597 0.10983 0.11535 0.11825 0.12245 0.13296 0.13483 0.13944 0.14484 0.14765 0.14908 0.15470 0.16159 0.16568 0.16730 0.17133 0.17547 0.18093 0.18520 0.18893 0.19398 0.19718 0.19960 0.20321 0.20463 0.21194 0.21332 0.21537 0.21924 0.22448 0.23042 0.23263 0.23752 0.24137 0.24428 0.24735 0.25231 0.25530 0.25821 0.26263 0.26492 0.26965 0.27084 0.27705 0.28030 0.28088 0.28305 0.28611 0.29083 0.29189 0.29362 0.29943 0.30415 0.30532 0.30881 0.30984 0.31666 0.32369 0.32731 0.34986 0.35159 0.36410 0.37391 0.38984 0.40326 0.41705 0.42317 0.43134 0.44180 0.45376 0.46141 0.47193 0.47357 0.48141 0.49903 0.50535 0.51217 0.52162 0.52733 0.53337 0.53881 0.54274 0.54707 0.55320 0.55672 0.55908 0.56141 0.57322 0.57681 0.58624 0.59921 0.60587 0.61014 0.61812 0.63120 0.63626 0.64612 0.65318 0.66162 0.66845 0.67514 0.67948 0.68776 0.70499 0.70876 0.72600 0.73694 0.76531 0.93753 0.94065 0.95733 0.96074 0.96713 0.97361 0.97479 0.98041 0.99323 1.00144 1.00358 1.01194 1.01840 1.02714 1.02794 1.03699 1.03939 1.04439 1.05128 1.05902 1.06823 1.07225 1.07507 1.08175 1.08652 1.08900 1.09065 1.09581 1.10352 1.10856 1.11506 1.11652 1.12338 1.12507 1.13537 1.14230 1.14546 1.15563 1.15911 1.16670 1.18412 1.19394 1.20717 1.21612 1.22103 1.24005 1.24432 1.26007 1.27018 1.27942 1.28375 1.29073 1.29537 1.29947 1.31022 1.31896 1.32029 1.32422 1.33098 1.33585 1.34290 1.34882 1.35984 1.36875 1.37256 1.38117 1.38602 1.39700 1.40197 1.40842 1.42114 1.43605 1.44355 1.44927 1.45742 1.46717 1.47511 1.48238 1.48509 1.49553 1.49821 1.51006 1.52438 1.53405 1.53611 1.55173 1.55659 1.57728 1.59326 1.60217 1.60368 1.61004 1.61634 1.62714 1.63153 1.63451 1.63956 1.64941 1.65747 1.66240 1.68082 1.69509 1.69940 1.71088 1.72005 1.72780 1.73404 1.74115 1.74546 1.76174 1.77819 1.78389 1.79419 1.79824 1.81246 1.82538 1.83697 1.84517 1.85456 1.91378 2.02877 2.03167 2.03619 2.04316 2.04700 2.05053 2.05397 2.18899 2.20372 2.23454 2.25010 2.25745 2.28054 2.28522 2.29998 2.30498 2.31672 2.32891 2.34114 2.34474 2.35407 2.38641 2.39947 2.41111 2.42354 2.44655 2.45798 2.46794 2.48907 2.53735 2.54271 2.56545 2.56860 2.59152 2.60009 2.60022 2.60513 2.67675 2.67849 2.69534 2.70997 2.71818 2.71934 2.72821 2.74239 2.75471 2.75743 2.76123 2.76679 2.77574 2.78872 2.79375 2.80463 2.81912 2.82902 2.84184 2.87316 2.87857 2.90397 2.94314 3.06644 3.07085 3.08699 3.08789 3.08925 3.09263 3.09530 3.09843 3.10733 3.11696 3.11820 3.12215 3.12448 3.12540 3.12978 3.13170 3.13827 3.14462 3.14794 3.15156 3.15748 3.16287 3.16661 3.16884 3.17717 3.18047 3.19019 3.20066 3.21389 3.21809 3.29868 3.30659 3.30949 3.31167 3.31403 3.31990 3.33371 3.34092 3.34403 3.35577 3.35764 3.36639 3.36934 3.38038 3.43011 3.68637 3.69204 3.70086 3.70302 3.71949 3.72687 3.73026 3.73513 3.73856 3.75337 3.76610 3.76963 3.77129 3.77974 3.88134 3.91385 3.91741 3.91944 3.92370 3.92776 3.93088 3.93533 3.94200 3.94285 3.94597 3.96446 3.97327 3.98469 4.00710 4.05230 4.99527 5.00207 5.02033 5.02270 5.02564 5.03571 5.03949 5.04806 5.05423 5.06941 5.07351 5.10164 5.14577 5.21455 5.23207 5.35558 5.38324 5.40141 5.40717 5.42269 5.43059 5.44205 5.45570 5.46134 5.47793 5.48888 5.50204 5.51733 5.52908 5.59164 5.66338 5.66666 5.67013 5.67745 5.67907 5.68984 5.69415 5.70810 5.72835 5.74286 5.74625 5.75387 5.77133 5.78526 5.81233 49.87302 49.88643 49.89004 49.89601 49.89911 49.91282 49.91987 49.92537 49.93614 49.94084 49.94460 49.95377 49.96272 49.97564 50.00364 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 -0.771842 0.452849 0.416562 -0.839009 0.399615 -0.769270 0.403303 0.416363 0.380708 -0.896730 0.474423 -0.764077 0.337557 -0.768120 0.406993 0.353000 -0.754284 0.366572 0.369931 -0.732239 0.351497 0.377366 -0.718136 0.311763 0.394338 -0.874271 0.392406 0.491442 -0.766715 0.330272 0.440198 -0.725355 0.394245 0.342796 -0.768825 0.322433 0.421813 -0.750406 0.387551 0.366567 -0.736745 0.349760 0.434365 0.410363 0.338971 -0.00000 4.2055 2.2915 6.6093 8.1621 -118.0548 -77.0719 -112.8913 -12.4297 -25.8891 -7.9904 -15.3821 25.6008 -10.2186 -12.4297 -25.8891 -7.9904 44.4671 52.5426 90.9504 85.2254 61.4550 1.2092 21.7352 -27.2835 48.7358 -32.1683 -4059.9430 -1615.9391 -1462.8007 -297.7638 -372.9600 150.0951 -125.0017 -126.6502 -33.7673 -854.0964 -931.0296 -617.9865 82.9068 -123.8331 -111.0334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 19-Jul-2024 0 Wavefunction 15-agua/ CONF802water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2236015 RMSD=7.195e-09 Dipole=3.1297045,0.285489,0.6598867 Quadrupole=-27.9362723,8.1080916,19.8281807,-11.3300762,-1.2628666,4.1147713 PG=C01 [X(H30O15)] 0 1.3136347415 3.4906639486 0.2838760166 0 -0.4111640225 -0.3053972863 -0.1163368124 0 -0.0533340276 2.1034342511 -2.6597362629 0 -3.1584481164 -1.7003198962 0.5835262121 0 -2.545908671 -2.4679549842 0.5610157629 0 2.7645277645 2.3722509321 -1.8266374525 0 2.2977014561 2.806750104 -1.082624594 0 -3.2492472018 -1.4689123323 1.5309680969 0 2.0504662025 2.1176827256 -2.4446704835 0 -1.2721125563 0.168244347 -0.1002578086 0 -1.9660202548 -0.5048840111 0.1050114132 0 0.4884736585 1.6540169953 -3.356197472 0 0.3531049293 2.1654358702 -4.1638148478 0 -0.0153132241 -2.8491844063 -1.9889062713 0 -0.4330039558 -2.0881152234 -2.4572700555 0 0.3731464445 -3.4126348864 -2.6688435019 0 -0.7289887214 0.3330823125 2.6810190696 0 -0.9765393102 0.4516043318 1.7404593495 0 -0.2886000917 -0.5443323729 2.6823858671 0 -1.2212806989 -0.5692287607 -2.9251462575 0 -1.4167210978 -0.2706295811 -2.0177284804 0 -0.5864562674 0.1035388752 -3.2425770781 0 -3.259049864 -0.7749838598 3.2456404978 0 -3.1331732972 -1.4824742771 3.8901033717 0 -2.3823271108 -0.3425236173 3.1720218104 0 1.1651510423 -1.1847293063 -0.1293973032 0 0.9561137902 -1.8311005039 -0.8339074123 0 2.0278402642 -0.7661793616 -0.3581367287 0 1.4587485281 2.0338052635 2.5894349351 0 1.4605494798 2.60119431 3.3701199248 0 0.6681507508 1.4565179907 2.6884214902 0 -1.2166390607 -3.6944513394 0.4402067847 0 -0.7996814596 -3.4520262832 -0.4099296347 0 -0.6369274941 -3.303906544 1.1215373675 0 3.5475530485 0.0327347116 -0.6692370121 0 4.0670797894 -0.4610383364 -1.3155557774 0 3.3014215802 0.8765692121 -1.1216708899 0 -0.8862104442 2.6775469609 -1.2371764318 0 -0.1598176647 3.0203614947 -0.6760437287 0 -1.1225088347 1.8196444176 -0.8305037762 0 0.4194782915 -2.1815853277 2.2449132548 0 1.1265454943 -2.5639882145 2.7789238369 0 1.3619113742 2.9953082809 1.1369356228 0 0.8500126511 -1.841184864 1.4226700185 0 1.4242363696 4.4224705101 0.5092717965 Gaussian 16 19-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:1.3136,3.4907,.2839;-.4112,-.3054,-.1163;-.0533,2.1034,-2.6597;-3.1584,-1.7003,.5835;-2.5459,-2.468,.561;2.7645,2.3723,-1.8266;2.2977,2.8068,-1.0826;-3.2492,-1.4689,1.531;2.0505,2.1177,-2.4447;-1.2721,.1682,-.1003;-1.966,-.5049,.105;.4885,1.654,-3.3562;.3531,2.1654,-4.1638;-.0153,-2.8492,-1.9889;-.433,-2.0881,-2.4573;.3731,-3.4126,-2.6688;-.729,.3331,2.681;-.9765,.4516,1.7405;-.2886,-.5443,2.6824;-1.2213,-.5692,-2.9251;-1.4167,-.2706,-2.0177;-.5865,.1035,-3.2426;-3.259,-.775,3.2456;-3.1332,-1.4825,3.8901;-2.3823,-.3425,3.172;1.1652,-1.1847,-.1294;.9561,-1.8311,-.8339;2.0278,-.7662,-.3581;1.4587,2.0338,2.5894;1.4605,2.6012,3.3701;.6682,1.4565,2.6884;-1.2166,-3.6945,.4402;-.7997,-3.452,-.4099;-.6369,-3.3039,1.1215;3.5476,.0327,-.6692;4.0671,-.461,-1.3156;3.3014,.8766,-1.1217;-.8862,2.6775,-1.2372;-.1598,3.0204,-.676;-1.1225,1.8196,-.8305;.4195,-2.1816,2.2449;1.1265,-2.564,2.7789;1.3619,2.9953,1.1369;.85,-1.8412,1.4227;1.4242,4.4225,.5093; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF802/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/ CONF802 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 1439.2158874754 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) -0.0481885582 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.188697 0.000000 3.529570 3.521277 0.000000 6.858253 3.159618 5.884644 0.000000 7.104789 3.113294 6.122399 0.982331 0.000000 2.794674 4.492210 2.950705 7.581317 7.571606 0.000000 1.817539 4.237585 2.917071 7.270441 7.347423 0.979934 0.000000 6.853651 3.481680 6.366909 0.979510 1.559993 7.886288 7.475346 0.000000 3.142127 4.165583 2.114812 7.133015 7.154641 0.978087 1.546321 7.533680 0.000000 4.227543 0.982765 3.432391 2.741779 3.001564 4.912484 4.546463 3.041421 4.509558 0.000000 5.172285 1.583151 4.255058 1.754972 2.097107 5.864065 5.527814 2.146945 5.432393 0.988304 0.000000 4.159843 3.891703 0.990247 6.330327 6.445362 2.834755 3.125897 6.899828 1.867000 3.988524 4.760815 0.000000 4.739283 4.803249 1.559259 7.057784 7.224722 3.364540 3.699523 7.656107 2.416355 4.810676 5.543629 0.965464 0.000000 6.864788 3.183405 4.997989 4.220971 3.612665 5.917536 6.177457 4.975238 5.398605 3.775104 3.699391 4.733087 5.478355 0.000000 6.456578 2.942538 4.213577 4.101813 3.703876 5.524199 5.771144 4.921451 4.884314 3.369090 3.379652 3.957366 4.650049 0.986436 0.000000 7.566942 4.096994 5.532539 5.097263 4.454806 6.316084 6.700802 5.876922 5.783430 4.703956 4.649837 5.114364 5.774964 0.964724 1.564926 0.000000 4.459700 2.886844 5.666950 3.799536 3.954924 6.056553 5.426315 3.304770 6.097775 2.838601 2.977961 6.298815 7.167998 5.695995 5.687866 6.623151 0.000000 4.074606 2.083361 4.789840 3.275668 3.518215 5.514403 4.923126 2.982863 5.427144 1.885708 2.137436 5.437644 6.290121 5.072212 4.936247 6.016307 0.979786 0.000000 4.959960 2.811576 5.966933 3.738656 3.646365 6.177325 5.665158 3.308480 6.232517 3.036144 3.075411 6.473104 7.390879 5.216129 5.368443 6.107432 0.981733 1.533746 0.000000 5.762495 2.935184 2.928766 4.164465 4.184869 5.074021 5.212999 4.977854 4.260831 2.920008 3.120999 2.837585 3.389894 2.743921 1.774064 3.269992 5.699615 4.782246 5.684622 0.000000 5.186478 2.151196 2.811970 3.441534 3.571166 4.950169 4.913412 4.169806 4.231749 1.972363 2.205137 3.020849 3.697619 2.934914 2.112854 3.674204 4.787032 3.852189 4.841347 0.975072 0.000000 5.245840 3.157742 2.150234 4.950567 4.991929 4.287311 4.504566 5.687688 3.412739 3.216906 3.671474 1.890070 2.445991 3.258292 2.333153 3.689646 5.929755 5.010386 5.967717 0.977947 1.526301 0.000000 6.919338 4.431011 7.309951 2.820145 3.252988 8.480364 7.901910 1.849793 8.302898 4.004077 3.407115 7.970461 8.751786 6.498047 6.498772 7.425037 2.819187 2.996655 3.032166 6.501803 5.599250 7.071883 0.000000 7.583606 4.984617 8.077410 3.313842 3.521204 9.073197 8.521729 2.362028 8.942070 4.702276 4.079810 8.686932 9.504051 6.793504 6.924367 7.683722 3.246265 3.607312 3.229596 7.137015 6.270347 7.737980 0.965256 0.000000 6.057627 3.834079 6.739163 3.024282 3.370693 7.671161 7.065593 2.171027 7.566340 3.493032 3.099391 7.405763 8.221128 6.206552 6.207727 7.150799 1.852311 2.157834 2.159667 6.210868 5.279306 6.676167 0.980349 1.542368 0.000000 4.695971 1.805039 4.324273 4.412211 3.986891 4.253321 4.257138 4.724879 4.129189 2.787766 3.212689 4.350702 5.306557 2.760739 2.964658 3.469816 3.713483 3.280364 3.229493 3.726944 3.326776 3.797322 5.579635 5.892421 4.918666 0.000000 5.449627 2.170743 4.453448 4.353831 3.823030 4.682311 4.834395 4.838272 4.402846 3.082307 3.343544 4.327433 5.236813 1.820491 2.151978 2.491604 4.458471 3.946296 3.945808 3.272101 3.076824 3.453121 5.960344 6.257802 5.422962 0.978686 0.000000 4.363827 2.493898 4.226503 5.353217 4.965890 3.542449 3.655617 5.648912 3.559606 3.439380 4.029107 4.149141 5.087464 3.342573 3.494228 3.883440 4.247935 3.861787 3.828824 4.145493 3.855492 3.988854 6.398320 6.722848 5.664899 0.985768 1.583986 0.000000 2.731135 4.036043 5.463061 6.267844 6.357484 4.617499 3.845167 5.962768 5.069456 4.262906 4.934202 6.036242 6.844425 6.854025 6.785145 7.647989 2.772551 3.025681 3.115872 6.661002 5.899551 6.474655 5.529695 5.928044 4.554142 4.223412 5.187428 4.105114 0.000000 3.215220 4.909885 6.236888 6.899512 7.045498 5.362748 4.535417 6.490796 5.864603 5.042837 5.661275 6.861882 7.627352 7.784855 7.715805 8.591721 3.226960 3.635372 3.664265 7.541497 6.749442 7.359095 5.804196 6.168389 4.844834 5.164020 6.129726 5.055781 0.965092 0.000000 3.215002 3.483667 5.435240 5.388791 5.500684 5.061533 4.324275 5.024326 5.356918 3.633318 4.178512 6.050513 6.896011 6.394028 6.344691 7.245410 1.792808 2.147903 2.217839 6.259852 5.429326 6.211388 4.551154 4.952957 3.574330 3.894008 4.826817 4.008822 0.983923 1.550127 0.000000 7.619226 3.527636 6.676706 2.787064 1.812690 7.602181 7.545543 3.205352 7.264805 3.900718 3.293519 6.776888 7.615733 2.838706 3.404375 3.503289 4.634660 4.351791 3.976415 4.592672 4.219483 5.327735 4.534886 4.524128 4.478511 3.506576 3.133097 4.442834 6.677560 7.442236 5.927848 0.000000 7.290296 3.184088 6.040017 3.101485 2.227205 6.973726 7.015596 3.701378 6.579147 3.664075 3.211099 6.034196 6.853937 1.863282 2.487229 2.545539 4.887331 4.460245 4.275313 3.848972 3.617601 4.550978 5.155409 5.273955 5.000415 3.013287 2.426927 3.900171 6.647634 7.485913 5.987330 0.977423 0.000000 7.118466 3.251824 6.624043 3.036283 2.158057 7.244335 7.128149 3.218548 7.023785 3.735248 3.261034 6.774780 7.669995 3.204378 3.785181 3.924163 3.958301 3.821291 3.189487 4.918900 4.434393 5.537032 4.216965 4.148954 4.002586 3.050121 2.920737 3.966167 5.919269 6.657759 5.178803 0.976116 1.547197 0.000000 4.225647 4.011418 4.606112 7.038703 6.700541 2.725076 3.070534 7.300160 3.120968 4.855026 5.593566 4.382497 5.192782 4.768753 4.851794 5.093707 5.440885 5.142908 5.126642 5.309733 5.153104 4.870023 7.893575 8.228946 7.075279 2.729374 3.196335 1.744871 4.357331 5.221970 4.646718 6.149822 5.577566 5.643574 0.000000 5.074997 4.638644 5.035986 7.573017 7.161065 3.159964 3.723358 7.914995 3.462865 5.511798 6.198244 4.630777 5.366988 4.777298 4.919517 4.918176 6.293291 5.967432 5.912903 5.528946 5.531851 5.068289 8.635696 8.943482 7.857942 3.217435 3.433244 2.273381 5.317574 6.174692 5.591205 6.438583 5.783730 6.012404 0.965115 0.000000 3.572163 4.023808 3.889117 7.160864 6.943238 1.738475 2.175908 7.446411 2.203538 4.739433 5.582034 3.675624 4.428136 5.063010 4.951678 5.419023 5.567768 5.164623 5.420154 5.079143 4.937596 4.495711 8.052380 8.490405 7.226824 3.130050 3.593710 2.214411 4.301970 5.151633 4.667682 6.614118 6.005194 6.165951 0.988602 1.553389 0.000000 2.795367 3.221786 1.745556 5.257731 5.697744 3.710601 3.190278 5.517218 3.224215 2.781745 3.618746 2.725366 3.219219 5.645203 4.940198 6.381690 4.568751 3.718776 5.108876 3.674652 3.095553 3.276736 6.135632 6.974498 5.549795 4.511367 4.887196 4.596048 4.533894 5.171102 4.395142 6.597360 6.185749 6.434552 5.193828 5.864465 4.559948 0.000000 1.820355 3.381881 2.187951 5.732638 6.111085 3.208693 2.500068 5.879546 2.971233 3.115012 4.037297 3.077402 3.627469 6.016316 5.417004 6.755645 4.337660 3.620088 4.899253 4.366958 3.769688 3.908576 6.276105 7.068668 5.572805 4.442652 4.980653 4.384610 3.775765 4.378668 3.801416 6.888512 6.509381 6.592063 4.761361 5.513237 4.095681 0.979815 0.000000 3.157363 2.351988 2.137700 4.305192 4.727145 4.050520 3.568723 4.573201 3.572413 1.811840 2.643886 3.000304 3.661690 4.936167 4.288633 5.743973 3.833473 2.915938 4.315575 3.178679 2.421840 3.008400 5.283167 6.101712 4.720416 3.840729 4.201026 4.102964 4.290074 4.992820 3.964991 5.659401 5.298265 5.504274 5.002852 5.689343 4.532696 0.978374 1.546724 0.000000 6.067915 3.128186 6.529972 3.974089 3.422139 6.543257 6.283607 3.804887 6.567802 3.725991 3.616782 6.788891 7.744210 4.308127 4.779748 5.065830 2.798699 3.022752 1.836669 5.658737 5.019312 6.028785 4.063441 3.977027 3.477325 2.680877 3.144830 3.371360 4.355261 5.022440 3.673463 2.867509 3.185681 1.907242 4.814596 5.379797 5.384403 6.118900 5.993982 5.276908 0.000000 6.551265 3.980995 7.263331 4.891509 4.291300 6.946988 6.717737 4.680187 7.075140 4.637709 4.577519 7.472511 8.436070 4.910945 5.484193 5.564708 3.441745 3.820363 2.467988 6.482883 5.893689 6.805039 4.759392 4.533166 4.171525 3.219034 3.690355 3.726338 4.613672 5.209624 4.047566 3.498294 3.829850 2.530661 4.949147 5.462042 5.637567 6.903183 6.691524 6.107573 0.965061 0.000000 0.987633 3.950841 4.148864 6.541318 6.741661 3.337409 2.416134 6.430187 3.751298 4.057218 4.938759 4.769717 5.459335 6.769470 6.479292 7.518201 3.720686 3.507566 4.200198 5.989934 5.323444 5.598089 6.325743 6.916376 5.413134 4.372074 5.229065 4.102133 1.744597 2.269839 2.292660 7.203280 6.973765 6.608759 4.100748 5.027821 3.654047 3.285032 2.367104 3.380140 5.377362 5.801491 0.000000 5.471783 2.513514 5.748225 4.097775 3.559153 5.654769 5.474998 4.117553 5.663042 3.295532 3.384075 5.931671 6.892658 3.661107 4.094025 4.408780 2.967175 2.948587 2.136621 4.981128 4.409203 5.254515 4.620000 4.699220 3.969161 1.714398 2.259093 2.390437 4.092365 4.888768 3.536954 2.944636 2.945288 2.107422 3.894146 4.444345 4.457495 5.523422 5.390639 4.729620 0.988593 1.561518 4.871894 0.000000 0.965039 5.110070 4.195683 7.648207 7.952527 3.384709 2.430561 7.589052 3.798682 5.073486 5.994672 4.845806 5.298987 7.822414 7.391714 8.520216 5.106463 4.800763 5.685540 6.611433 6.040030 6.064027 7.512284 8.189529 6.654723 5.649399 6.413300 5.295170 3.167648 3.391580 3.757291 8.536007 8.233981 8.019986 5.016686 5.844936 4.330960 3.381273 2.424894 3.880156 6.901851 7.351908 1.560333 6.355896 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:2.9655,2.2288,-.5992;-.3684,-.276,-.2037;2.6637,-1.0741,-1.8065;-3.1984,-.6183,-1.5664;-3.3543,-1.0163,-.6819;4.0472,-.0559,.5926;3.7182,.7741,.1888;-3.547,.295,-1.5047;3.7658,-.7559,-.0299;-.5476,-.0585,-1.1451;-1.4911,-.2954,-1.3197;3.0025,-1.8678,-1.3209;3.6539,-2.2744,-1.9062;-.9553,-3.2014,.906;-.4588,-3.2058,.0536;-.7879,-4.0527,1.3278;-1.4559,2.3932,-.0397;-1.0682,1.6548,-.554;-1.7946,1.9448,.7654;.3349,-2.821,-1.4856;-.009,-1.9112,-1.5544;1.2981,-2.6818,-1.3894;-3.9056,2.1069,-1.4052;-4.616,2.2698,-.7723;-3.0824,2.3346,-.9239;-.0561,-.667,1.5306;-.272,-1.621,1.4974;.8238,-.5776,1.966;.971,3.3763,.8719;.9798,4.3383,.7953;.0876,3.0965,.5412;-3.3637,-1.7016,.9962;-2.5586,-2.2557,.9888;-3.0977,-.883,1.4567;2.3712,-.3097,2.7263;2.6438,-1.0869,3.2294;3.0131,-.2452,1.9771;1.8965,.3772,-2.3999;2.2712,1.0783,-1.8271;.993,.2368,-2.0518;-2.2812,.7328,2.0567;-2.3907,1.0159,2.9728;2.2538,2.6768,-.0814;-1.416,.2561,2.0183;3.5455,2.9307,-.9189; 0.3251733 0.2291541 0.1958814 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= 7.19D-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= 524 523 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22360149574 -1147.22360149577 -0.000000000025 -1147.22360150 2 1.143302791197e+03 -5.589952941882e+03 1.860243858759e+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. PT17453.900S Fri Jul 19 02:10:01 2024 -19.12907 -19.12857 -19.12749 -19.12694 -19.12517 -19.12439 -19.12432 -19.12159 -19.12048 -19.11916 -19.11907 -19.11568 -19.11425 -19.11335 -19.11188 -1.03089 -1.02396 -1.02333 -1.01838 -1.01668 -1.01358 -1.01143 -1.01129 -1.00585 -1.00295 -1.00264 -0.99718 -0.99488 -0.99156 -0.98751 -0.54867 -0.54393 -0.53841 -0.53777 -0.53545 -0.53361 -0.53238 -0.53054 -0.52904 -0.52656 -0.52467 -0.52226 -0.52172 -0.52084 -0.51840 -0.44221 -0.43322 -0.42667 -0.41970 -0.41554 -0.41161 -0.41020 -0.40479 -0.39908 -0.39550 -0.39002 -0.38641 -0.38174 -0.37684 -0.36828 -0.33203 -0.33004 -0.32797 -0.32658 -0.32505 -0.32386 -0.32298 -0.32179 -0.32077 -0.32023 -0.31839 -0.31773 -0.31627 -0.31490 -0.31139 -0.00222 0.02524 0.02976 0.04131 0.05299 0.06136 0.06719 0.07159 0.08216 0.09393 0.10133 0.10391 0.10597 0.10983 0.11535 0.11825 0.12245 0.13296 0.13483 0.13944 0.14484 0.14765 0.14908 0.15470 0.16159 0.16568 0.16730 0.17133 0.17547 0.18093 0.18520 0.18893 0.19398 0.19718 0.19960 0.20321 0.20463 0.21194 0.21332 0.21537 0.21924 0.22448 0.23042 0.23263 0.23752 0.24137 0.24428 0.24735 0.25231 0.25530 0.25821 0.26263 0.26492 0.26965 0.27084 0.27705 0.28030 0.28088 0.28305 0.28611 0.29083 0.29189 0.29362 0.29943 0.30415 0.30532 0.30881 0.30984 0.31666 0.32369 0.32731 0.34986 0.35159 0.36410 0.37391 0.38984 0.40326 0.41705 0.42317 0.43134 0.44180 0.45376 0.46141 0.47193 0.47357 0.48141 0.49903 0.50535 0.51217 0.52162 0.52733 0.53337 0.53881 0.54274 0.54707 0.55320 0.55672 0.55908 0.56141 0.57322 0.57681 0.58624 0.59921 0.60587 0.61014 0.61812 0.63120 0.63626 0.64612 0.65318 0.66162 0.66845 0.67514 0.67948 0.68776 0.70499 0.70876 0.72600 0.73694 0.76531 0.93753 0.94065 0.95733 0.96074 0.96713 0.97361 0.97479 0.98041 0.99323 1.00144 1.00358 1.01194 1.01840 1.02714 1.02794 1.03699 1.03939 1.04439 1.05128 1.05902 1.06823 1.07225 1.07507 1.08175 1.08652 1.08900 1.09065 1.09581 1.10352 1.10856 1.11506 1.11652 1.12338 1.12507 1.13537 1.14230 1.14546 1.15563 1.15911 1.16670 1.18412 1.19394 1.20717 1.21612 1.22103 1.24005 1.24432 1.26007 1.27018 1.27942 1.28375 1.29073 1.29537 1.29947 1.31022 1.31896 1.32029 1.32422 1.33098 1.33585 1.34290 1.34882 1.35984 1.36875 1.37256 1.38117 1.38602 1.39700 1.40197 1.40842 1.42114 1.43605 1.44355 1.44927 1.45742 1.46717 1.47511 1.48238 1.48509 1.49553 1.49821 1.51006 1.52438 1.53405 1.53611 1.55173 1.55659 1.57728 1.59326 1.60217 1.60368 1.61004 1.61634 1.62714 1.63153 1.63451 1.63956 1.64941 1.65747 1.66240 1.68082 1.69509 1.69940 1.71088 1.72005 1.72780 1.73404 1.74115 1.74546 1.76174 1.77819 1.78389 1.79419 1.79824 1.81246 1.82538 1.83697 1.84517 1.85456 1.91378 2.02877 2.03167 2.03619 2.04316 2.04700 2.05053 2.05397 2.18899 2.20372 2.23454 2.25010 2.25745 2.28054 2.28522 2.29998 2.30498 2.31672 2.32891 2.34114 2.34474 2.35407 2.38641 2.39947 2.41111 2.42354 2.44655 2.45798 2.46794 2.48907 2.53735 2.54271 2.56545 2.56860 2.59152 2.60009 2.60022 2.60513 2.67675 2.67849 2.69534 2.70997 2.71818 2.71934 2.72821 2.74239 2.75471 2.75743 2.76123 2.76679 2.77574 2.78872 2.79375 2.80463 2.81912 2.82902 2.84184 2.87316 2.87857 2.90397 2.94314 3.06644 3.07085 3.08699 3.08789 3.08925 3.09263 3.09530 3.09843 3.10733 3.11696 3.11820 3.12215 3.12448 3.12540 3.12978 3.13170 3.13827 3.14462 3.14794 3.15156 3.15748 3.16287 3.16661 3.16884 3.17717 3.18047 3.19019 3.20066 3.21389 3.21809 3.29868 3.30659 3.30949 3.31167 3.31403 3.31990 3.33371 3.34092 3.34403 3.35577 3.35764 3.36639 3.36934 3.38038 3.43011 3.68637 3.69204 3.70086 3.70302 3.71949 3.72687 3.73026 3.73513 3.73856 3.75337 3.76610 3.76963 3.77129 3.77974 3.88134 3.91385 3.91741 3.91944 3.92370 3.92776 3.93088 3.93533 3.94200 3.94285 3.94597 3.96446 3.97327 3.98469 4.00710 4.05230 4.99527 5.00207 5.02033 5.02270 5.02564 5.03571 5.03949 5.04806 5.05423 5.06941 5.07351 5.10164 5.14577 5.21455 5.23207 5.35558 5.38324 5.40141 5.40717 5.42269 5.43059 5.44205 5.45570 5.46134 5.47793 5.48888 5.50204 5.51733 5.52908 5.59164 5.66338 5.66666 5.67013 5.67745 5.67907 5.68984 5.69415 5.70810 5.72835 5.74286 5.74625 5.75387 5.77133 5.78526 5.81233 49.87302 49.88643 49.89004 49.89601 49.89911 49.91282 49.91987 49.92537 49.93614 49.94084 49.94460 49.95377 49.96272 49.97564 50.00364 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 -0.771842 0.452849 0.416562 -0.839009 0.399615 -0.769270 0.403303 0.416363 0.380708 -0.896730 0.474423 -0.764077 0.337557 -0.768120 0.406993 0.353000 -0.754284 0.366572 0.369931 -0.732239 0.351497 0.377366 -0.718136 0.311763 0.394338 -0.874271 0.392406 0.491442 -0.766715 0.330272 0.440198 -0.725355 0.394245 0.342796 -0.768825 0.322433 0.421813 -0.750406 0.387551 0.366567 -0.736745 0.349760 0.434365 0.410363 0.338971 -0.00000 4.2055 2.2915 6.6093 8.1621 -118.0548 -77.0719 -112.8913 -12.4297 -25.8891 -7.9904 -15.3821 25.6008 -10.2186 -12.4297 -25.8891 -7.9904 44.4671 52.5426 90.9504 85.2254 61.4550 1.2092 21.7352 -27.2835 48.7358 -32.1683 -4059.9430 -1615.9391 -1462.8007 -297.7638 -372.9600 150.0951 -125.0017 -126.6502 -33.7673 -854.0964 -931.0296 -617.9865 82.9068 -123.8331 -111.0334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 19-Jul-2024 0 Wavefunction 15-agua/ CONF802 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2236015 RMSD=7.195e-09 Dipole=3.1297045,0.285489,0.6598867 Quadrupole=-27.9362723,8.1080916,19.8281807,-11.3300762,-1.2628666,4.1147713 PG=C01 [X(H30O15)] 0 1.3136347415 3.4906639486 0.2838760166 0 -0.4111640225 -0.3053972863 -0.1163368124 0 -0.0533340276 2.1034342511 -2.6597362629 0 -3.1584481164 -1.7003198962 0.5835262121 0 -2.545908671 -2.4679549842 0.5610157629 0 2.7645277645 2.3722509321 -1.8266374525 0 2.2977014561 2.806750104 -1.082624594 0 -3.2492472018 -1.4689123323 1.5309680969 0 2.0504662025 2.1176827256 -2.4446704835 0 -1.2721125563 0.168244347 -0.1002578086 0 -1.9660202548 -0.5048840111 0.1050114132 0 0.4884736585 1.6540169953 -3.356197472 0 0.3531049293 2.1654358702 -4.1638148478 0 -0.0153132241 -2.8491844063 -1.9889062713 0 -0.4330039558 -2.0881152234 -2.4572700555 0 0.3731464445 -3.4126348864 -2.6688435019 0 -0.7289887214 0.3330823125 2.6810190696 0 -0.9765393102 0.4516043318 1.7404593495 0 -0.2886000917 -0.5443323729 2.6823858671 0 -1.2212806989 -0.5692287607 -2.9251462575 0 -1.4167210978 -0.2706295811 -2.0177284804 0 -0.5864562674 0.1035388752 -3.2425770781 0 -3.259049864 -0.7749838598 3.2456404978 0 -3.1331732972 -1.4824742771 3.8901033717 0 -2.3823271108 -0.3425236173 3.1720218104 0 1.1651510423 -1.1847293063 -0.1293973032 0 0.9561137902 -1.8311005039 -0.8339074123 0 2.0278402642 -0.7661793616 -0.3581367287 0 1.4587485281 2.0338052635 2.5894349351 0 1.4605494798 2.60119431 3.3701199248 0 0.6681507508 1.4565179907 2.6884214902 0 -1.2166390607 -3.6944513394 0.4402067847 0 -0.7996814596 -3.4520262832 -0.4099296347 0 -0.6369274941 -3.303906544 1.1215373675 0 3.5475530485 0.0327347116 -0.6692370121 0 4.0670797894 -0.4610383364 -1.3155557774 0 3.3014215802 0.8765692121 -1.1216708899 0 -0.8862104442 2.6775469609 -1.2371764318 0 -0.1598176647 3.0203614947 -0.6760437287 0 -1.1225088347 1.8196444176 -0.8305037762 0 0.4194782915 -2.1815853277 2.2449132548 0 1.1265454943 -2.5639882145 2.7789238369 0 1.3619113742 2.9953082809 1.1369356228 0 0.8500126511 -1.841184864 1.4226700185 0 1.4242363696 4.4224705101 0.5092717965 Gaussian 16 19-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:1.3136,3.4907,.2839;-.4112,-.3054,-.1163;-.0533,2.1034,-2.6597;-3.1584,-1.7003,.5835;-2.5459,-2.468,.561;2.7645,2.3723,-1.8266;2.2977,2.8068,-1.0826;-3.2492,-1.4689,1.531;2.0505,2.1177,-2.4447;-1.2721,.1682,-.1003;-1.966,-.5049,.105;.4885,1.654,-3.3562;.3531,2.1654,-4.1638;-.0153,-2.8492,-1.9889;-.433,-2.0881,-2.4573;.3731,-3.4126,-2.6688;-.729,.3331,2.681;-.9765,.4516,1.7405;-.2886,-.5443,2.6824;-1.2213,-.5692,-2.9251;-1.4167,-.2706,-2.0177;-.5865,.1035,-3.2426;-3.259,-.775,3.2456;-3.1332,-1.4825,3.8901;-2.3823,-.3425,3.172;1.1652,-1.1847,-.1294;.9561,-1.8311,-.8339;2.0278,-.7662,-.3581;1.4587,2.0338,2.5894;1.4605,2.6012,3.3701;.6682,1.4565,2.6884;-1.2166,-3.6945,.4402;-.7997,-3.452,-.4099;-.6369,-3.3039,1.1215;3.5476,.0327,-.6692;4.0671,-.461,-1.3156;3.3014,.8766,-1.1217;-.8862,2.6775,-1.2372;-.1598,3.0204,-.676;-1.1225,1.8196,-.8305;.4195,-2.1816,2.2449;1.1265,-2.564,2.7789;1.3619,2.9953,1.1369;.85,-1.8412,1.4227;1.4242,4.4225,.5093; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF802/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/ CONF802 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 1439.2158874754 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) -0.0481885582 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.188697 0.000000 3.529570 3.521277 0.000000 6.858253 3.159618 5.884644 0.000000 7.104789 3.113294 6.122399 0.982331 0.000000 2.794674 4.492210 2.950705 7.581317 7.571606 0.000000 1.817539 4.237585 2.917071 7.270441 7.347423 0.979934 0.000000 6.853651 3.481680 6.366909 0.979510 1.559993 7.886288 7.475346 0.000000 3.142127 4.165583 2.114812 7.133015 7.154641 0.978087 1.546321 7.533680 0.000000 4.227543 0.982765 3.432391 2.741779 3.001564 4.912484 4.546463 3.041421 4.509558 0.000000 5.172285 1.583151 4.255058 1.754972 2.097107 5.864065 5.527814 2.146945 5.432393 0.988304 0.000000 4.159843 3.891703 0.990247 6.330327 6.445362 2.834755 3.125897 6.899828 1.867000 3.988524 4.760815 0.000000 4.739283 4.803249 1.559259 7.057784 7.224722 3.364540 3.699523 7.656107 2.416355 4.810676 5.543629 0.965464 0.000000 6.864788 3.183405 4.997989 4.220971 3.612665 5.917536 6.177457 4.975238 5.398605 3.775104 3.699391 4.733087 5.478355 0.000000 6.456578 2.942538 4.213577 4.101813 3.703876 5.524199 5.771144 4.921451 4.884314 3.369090 3.379652 3.957366 4.650049 0.986436 0.000000 7.566942 4.096994 5.532539 5.097263 4.454806 6.316084 6.700802 5.876922 5.783430 4.703956 4.649837 5.114364 5.774964 0.964724 1.564926 0.000000 4.459700 2.886844 5.666950 3.799536 3.954924 6.056553 5.426315 3.304770 6.097775 2.838601 2.977961 6.298815 7.167998 5.695995 5.687866 6.623151 0.000000 4.074606 2.083361 4.789840 3.275668 3.518215 5.514403 4.923126 2.982863 5.427144 1.885708 2.137436 5.437644 6.290121 5.072212 4.936247 6.016307 0.979786 0.000000 4.959960 2.811576 5.966933 3.738656 3.646365 6.177325 5.665158 3.308480 6.232517 3.036144 3.075411 6.473104 7.390879 5.216129 5.368443 6.107432 0.981733 1.533746 0.000000 5.762495 2.935184 2.928766 4.164465 4.184869 5.074021 5.212999 4.977854 4.260831 2.920008 3.120999 2.837585 3.389894 2.743921 1.774064 3.269992 5.699615 4.782246 5.684622 0.000000 5.186478 2.151196 2.811970 3.441534 3.571166 4.950169 4.913412 4.169806 4.231749 1.972363 2.205137 3.020849 3.697619 2.934914 2.112854 3.674204 4.787032 3.852189 4.841347 0.975072 0.000000 5.245840 3.157742 2.150234 4.950567 4.991929 4.287311 4.504566 5.687688 3.412739 3.216906 3.671474 1.890070 2.445991 3.258292 2.333153 3.689646 5.929755 5.010386 5.967717 0.977947 1.526301 0.000000 6.919338 4.431011 7.309951 2.820145 3.252988 8.480364 7.901910 1.849793 8.302898 4.004077 3.407115 7.970461 8.751786 6.498047 6.498772 7.425037 2.819187 2.996655 3.032166 6.501803 5.599250 7.071883 0.000000 7.583606 4.984617 8.077410 3.313842 3.521204 9.073197 8.521729 2.362028 8.942070 4.702276 4.079810 8.686932 9.504051 6.793504 6.924367 7.683722 3.246265 3.607312 3.229596 7.137015 6.270347 7.737980 0.965256 0.000000 6.057627 3.834079 6.739163 3.024282 3.370693 7.671161 7.065593 2.171027 7.566340 3.493032 3.099391 7.405763 8.221128 6.206552 6.207727 7.150799 1.852311 2.157834 2.159667 6.210868 5.279306 6.676167 0.980349 1.542368 0.000000 4.695971 1.805039 4.324273 4.412211 3.986891 4.253321 4.257138 4.724879 4.129189 2.787766 3.212689 4.350702 5.306557 2.760739 2.964658 3.469816 3.713483 3.280364 3.229493 3.726944 3.326776 3.797322 5.579635 5.892421 4.918666 0.000000 5.449627 2.170743 4.453448 4.353831 3.823030 4.682311 4.834395 4.838272 4.402846 3.082307 3.343544 4.327433 5.236813 1.820491 2.151978 2.491604 4.458471 3.946296 3.945808 3.272101 3.076824 3.453121 5.960344 6.257802 5.422962 0.978686 0.000000 4.363827 2.493898 4.226503 5.353217 4.965890 3.542449 3.655617 5.648912 3.559606 3.439380 4.029107 4.149141 5.087464 3.342573 3.494228 3.883440 4.247935 3.861787 3.828824 4.145493 3.855492 3.988854 6.398320 6.722848 5.664899 0.985768 1.583986 0.000000 2.731135 4.036043 5.463061 6.267844 6.357484 4.617499 3.845167 5.962768 5.069456 4.262906 4.934202 6.036242 6.844425 6.854025 6.785145 7.647989 2.772551 3.025681 3.115872 6.661002 5.899551 6.474655 5.529695 5.928044 4.554142 4.223412 5.187428 4.105114 0.000000 3.215220 4.909885 6.236888 6.899512 7.045498 5.362748 4.535417 6.490796 5.864603 5.042837 5.661275 6.861882 7.627352 7.784855 7.715805 8.591721 3.226960 3.635372 3.664265 7.541497 6.749442 7.359095 5.804196 6.168389 4.844834 5.164020 6.129726 5.055781 0.965092 0.000000 3.215002 3.483667 5.435240 5.388791 5.500684 5.061533 4.324275 5.024326 5.356918 3.633318 4.178512 6.050513 6.896011 6.394028 6.344691 7.245410 1.792808 2.147903 2.217839 6.259852 5.429326 6.211388 4.551154 4.952957 3.574330 3.894008 4.826817 4.008822 0.983923 1.550127 0.000000 7.619226 3.527636 6.676706 2.787064 1.812690 7.602181 7.545543 3.205352 7.264805 3.900718 3.293519 6.776888 7.615733 2.838706 3.404375 3.503289 4.634660 4.351791 3.976415 4.592672 4.219483 5.327735 4.534886 4.524128 4.478511 3.506576 3.133097 4.442834 6.677560 7.442236 5.927848 0.000000 7.290296 3.184088 6.040017 3.101485 2.227205 6.973726 7.015596 3.701378 6.579147 3.664075 3.211099 6.034196 6.853937 1.863282 2.487229 2.545539 4.887331 4.460245 4.275313 3.848972 3.617601 4.550978 5.155409 5.273955 5.000415 3.013287 2.426927 3.900171 6.647634 7.485913 5.987330 0.977423 0.000000 7.118466 3.251824 6.624043 3.036283 2.158057 7.244335 7.128149 3.218548 7.023785 3.735248 3.261034 6.774780 7.669995 3.204378 3.785181 3.924163 3.958301 3.821291 3.189487 4.918900 4.434393 5.537032 4.216965 4.148954 4.002586 3.050121 2.920737 3.966167 5.919269 6.657759 5.178803 0.976116 1.547197 0.000000 4.225647 4.011418 4.606112 7.038703 6.700541 2.725076 3.070534 7.300160 3.120968 4.855026 5.593566 4.382497 5.192782 4.768753 4.851794 5.093707 5.440885 5.142908 5.126642 5.309733 5.153104 4.870023 7.893575 8.228946 7.075279 2.729374 3.196335 1.744871 4.357331 5.221970 4.646718 6.149822 5.577566 5.643574 0.000000 5.074997 4.638644 5.035986 7.573017 7.161065 3.159964 3.723358 7.914995 3.462865 5.511798 6.198244 4.630777 5.366988 4.777298 4.919517 4.918176 6.293291 5.967432 5.912903 5.528946 5.531851 5.068289 8.635696 8.943482 7.857942 3.217435 3.433244 2.273381 5.317574 6.174692 5.591205 6.438583 5.783730 6.012404 0.965115 0.000000 3.572163 4.023808 3.889117 7.160864 6.943238 1.738475 2.175908 7.446411 2.203538 4.739433 5.582034 3.675624 4.428136 5.063010 4.951678 5.419023 5.567768 5.164623 5.420154 5.079143 4.937596 4.495711 8.052380 8.490405 7.226824 3.130050 3.593710 2.214411 4.301970 5.151633 4.667682 6.614118 6.005194 6.165951 0.988602 1.553389 0.000000 2.795367 3.221786 1.745556 5.257731 5.697744 3.710601 3.190278 5.517218 3.224215 2.781745 3.618746 2.725366 3.219219 5.645203 4.940198 6.381690 4.568751 3.718776 5.108876 3.674652 3.095553 3.276736 6.135632 6.974498 5.549795 4.511367 4.887196 4.596048 4.533894 5.171102 4.395142 6.597360 6.185749 6.434552 5.193828 5.864465 4.559948 0.000000 1.820355 3.381881 2.187951 5.732638 6.111085 3.208693 2.500068 5.879546 2.971233 3.115012 4.037297 3.077402 3.627469 6.016316 5.417004 6.755645 4.337660 3.620088 4.899253 4.366958 3.769688 3.908576 6.276105 7.068668 5.572805 4.442652 4.980653 4.384610 3.775765 4.378668 3.801416 6.888512 6.509381 6.592063 4.761361 5.513237 4.095681 0.979815 0.000000 3.157363 2.351988 2.137700 4.305192 4.727145 4.050520 3.568723 4.573201 3.572413 1.811840 2.643886 3.000304 3.661690 4.936167 4.288633 5.743973 3.833473 2.915938 4.315575 3.178679 2.421840 3.008400 5.283167 6.101712 4.720416 3.840729 4.201026 4.102964 4.290074 4.992820 3.964991 5.659401 5.298265 5.504274 5.002852 5.689343 4.532696 0.978374 1.546724 0.000000 6.067915 3.128186 6.529972 3.974089 3.422139 6.543257 6.283607 3.804887 6.567802 3.725991 3.616782 6.788891 7.744210 4.308127 4.779748 5.065830 2.798699 3.022752 1.836669 5.658737 5.019312 6.028785 4.063441 3.977027 3.477325 2.680877 3.144830 3.371360 4.355261 5.022440 3.673463 2.867509 3.185681 1.907242 4.814596 5.379797 5.384403 6.118900 5.993982 5.276908 0.000000 6.551265 3.980995 7.263331 4.891509 4.291300 6.946988 6.717737 4.680187 7.075140 4.637709 4.577519 7.472511 8.436070 4.910945 5.484193 5.564708 3.441745 3.820363 2.467988 6.482883 5.893689 6.805039 4.759392 4.533166 4.171525 3.219034 3.690355 3.726338 4.613672 5.209624 4.047566 3.498294 3.829850 2.530661 4.949147 5.462042 5.637567 6.903183 6.691524 6.107573 0.965061 0.000000 0.987633 3.950841 4.148864 6.541318 6.741661 3.337409 2.416134 6.430187 3.751298 4.057218 4.938759 4.769717 5.459335 6.769470 6.479292 7.518201 3.720686 3.507566 4.200198 5.989934 5.323444 5.598089 6.325743 6.916376 5.413134 4.372074 5.229065 4.102133 1.744597 2.269839 2.292660 7.203280 6.973765 6.608759 4.100748 5.027821 3.654047 3.285032 2.367104 3.380140 5.377362 5.801491 0.000000 5.471783 2.513514 5.748225 4.097775 3.559153 5.654769 5.474998 4.117553 5.663042 3.295532 3.384075 5.931671 6.892658 3.661107 4.094025 4.408780 2.967175 2.948587 2.136621 4.981128 4.409203 5.254515 4.620000 4.699220 3.969161 1.714398 2.259093 2.390437 4.092365 4.888768 3.536954 2.944636 2.945288 2.107422 3.894146 4.444345 4.457495 5.523422 5.390639 4.729620 0.988593 1.561518 4.871894 0.000000 0.965039 5.110070 4.195683 7.648207 7.952527 3.384709 2.430561 7.589052 3.798682 5.073486 5.994672 4.845806 5.298987 7.822414 7.391714 8.520216 5.106463 4.800763 5.685540 6.611433 6.040030 6.064027 7.512284 8.189529 6.654723 5.649399 6.413300 5.295170 3.167648 3.391580 3.757291 8.536007 8.233981 8.019986 5.016686 5.844936 4.330960 3.381273 2.424894 3.880156 6.901851 7.351908 1.560333 6.355896 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:2.9655,2.2288,-.5992;-.3684,-.276,-.2037;2.6637,-1.0741,-1.8065;-3.1984,-.6183,-1.5664;-3.3543,-1.0163,-.6819;4.0472,-.0559,.5926;3.7182,.7741,.1888;-3.547,.295,-1.5047;3.7658,-.7559,-.0299;-.5476,-.0585,-1.1451;-1.4911,-.2954,-1.3197;3.0025,-1.8678,-1.3209;3.6539,-2.2744,-1.9062;-.9553,-3.2014,.906;-.4588,-3.2058,.0536;-.7879,-4.0527,1.3278;-1.4559,2.3932,-.0397;-1.0682,1.6548,-.554;-1.7946,1.9448,.7654;.3349,-2.821,-1.4856;-.009,-1.9112,-1.5544;1.2981,-2.6818,-1.3894;-3.9056,2.1069,-1.4052;-4.616,2.2698,-.7723;-3.0824,2.3346,-.9239;-.0561,-.667,1.5306;-.272,-1.621,1.4974;.8238,-.5776,1.966;.971,3.3763,.8719;.9798,4.3383,.7953;.0876,3.0965,.5412;-3.3637,-1.7016,.9962;-2.5586,-2.2557,.9888;-3.0977,-.883,1.4567;2.3712,-.3097,2.7263;2.6438,-1.0869,3.2294;3.0131,-.2452,1.9771;1.8965,.3772,-2.3999;2.2712,1.0783,-1.8271;.993,.2368,-2.0518;-2.2812,.7328,2.0567;-2.3907,1.0159,2.9728;2.2538,2.6768,-.0814;-1.416,.2561,2.0183;3.5455,2.9307,-.9189; 0.3251733 0.2291541 0.1958814 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= 3.79D-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= 938 931 932 932 938 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23533100577 -1147.26426248293 -0.028931477162 -1147.26438466370 -0.000122180769 -1147.26440757004 -0.000022906333 -1147.26441935047 -0.000011780435 -1147.26441944013 -0.000000089655 -1147.26441946376 -0.000000023630 -1147.26441946422 -0.000000000467 -1147.26441946 8 1.143199843084e+03 -5.590303886525e+03 1.860656933547e+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. PT3899.100S Fri Jul 19 02:14:11 2024 -19.12878 -19.12832 -19.12715 -19.12649 -19.12496 -19.12412 -19.12409 -19.12137 -19.11995 -19.11900 -19.11875 -19.11558 -19.11420 -19.11337 -19.11153 -1.02984 -1.02309 -1.02227 -1.01735 -1.01574 -1.01249 -1.01031 -1.01018 -1.00478 -1.00192 -1.00155 -0.99614 -0.99385 -0.99045 -0.98631 -0.54767 -0.54284 -0.53748 -0.53657 -0.53432 -0.53239 -0.53133 -0.52942 -0.52794 -0.52544 -0.52359 -0.52125 -0.52065 -0.51959 -0.51726 -0.44222 -0.43322 -0.42674 -0.41973 -0.41556 -0.41173 -0.41035 -0.40484 -0.39922 -0.39571 -0.39021 -0.38656 -0.38180 -0.37698 -0.36848 -0.33230 -0.33034 -0.32813 -0.32670 -0.32516 -0.32400 -0.32324 -0.32191 -0.32088 -0.32033 -0.31859 -0.31785 -0.31650 -0.31511 -0.31148 -0.00306 0.02404 0.02815 0.03992 0.05120 0.05964 0.06584 0.07017 0.08074 0.09257 0.10025 0.10272 0.10452 0.10854 0.11459 0.11677 0.12099 0.13166 0.13361 0.13764 0.14315 0.14558 0.14756 0.15271 0.15970 0.16377 0.16532 0.17003 0.17335 0.17856 0.18299 0.18639 0.19074 0.19401 0.19634 0.19859 0.20148 0.20804 0.20903 0.21216 0.21547 0.22051 0.22707 0.22948 0.23328 0.23842 0.24179 0.24269 0.24823 0.25076 0.25572 0.25924 0.26219 0.26595 0.26693 0.27384 0.27545 0.27730 0.27812 0.28137 0.28620 0.28783 0.29062 0.29252 0.29729 0.30028 0.30120 0.30404 0.30756 0.31411 0.31630 0.33708 0.34323 0.35454 0.36440 0.37627 0.38233 0.39829 0.40006 0.40499 0.41978 0.43082 0.44008 0.44888 0.45346 0.46326 0.47014 0.47503 0.48319 0.48963 0.50238 0.50658 0.50943 0.51275 0.51578 0.51758 0.52329 0.52597 0.52843 0.53383 0.54224 0.54550 0.55242 0.55945 0.56353 0.56819 0.57077 0.57893 0.58217 0.58969 0.60238 0.60572 0.61036 0.61363 0.61900 0.62234 0.62994 0.63689 0.64311 0.65306 0.65595 0.66148 0.66515 0.67066 0.67734 0.68407 0.69403 0.70098 0.70591 0.71228 0.71814 0.72300 0.73453 0.74047 0.74550 0.74654 0.75391 0.75946 0.77019 0.77176 0.77692 0.77988 0.78163 0.79639 0.80684 0.80879 0.81546 0.82406 0.82744 0.83269 0.83598 0.84405 0.85203 0.85499 0.85795 0.86150 0.86725 0.87281 0.87596 0.87800 0.88649 0.88893 0.89607 0.89717 0.90073 0.90868 0.91599 0.91665 0.92175 0.92547 0.92915 0.93724 0.94409 0.94633 0.95628 0.95828 0.96260 0.96595 0.97174 0.97392 0.97620 0.98304 0.99070 0.99497 1.00522 1.00722 1.00932 1.01460 1.01822 1.02072 1.02475 1.03417 1.03709 1.04607 1.04711 1.04863 1.05096 1.05537 1.05920 1.06164 1.06746 1.07334 1.07734 1.07998 1.08709 1.08798 1.09324 1.09802 1.10466 1.10968 1.11756 1.12318 1.13475 1.13579 1.14049 1.14727 1.15137 1.15835 1.16044 1.16583 1.17027 1.17443 1.18274 1.18819 1.19514 1.20186 1.20388 1.20920 1.21519 1.21850 1.22699 1.23568 1.23883 1.24579 1.25093 1.26050 1.26595 1.27272 1.27786 1.28585 1.28925 1.29932 1.30236 1.30941 1.31773 1.31941 1.33388 1.34043 1.34364 1.35526 1.35675 1.36164 1.36341 1.37648 1.38080 1.39215 1.40357 1.40533 1.41512 1.41918 1.42479 1.43473 1.44111 1.44763 1.45154 1.46547 1.46764 1.47639 1.48582 1.48848 1.50070 1.50842 1.51567 1.52271 1.53139 1.54083 1.54806 1.54882 1.55667 1.56393 1.56971 1.57813 1.57945 1.58573 1.59328 1.60003 1.60972 1.62294 1.62738 1.63458 1.64310 1.65476 1.65830 1.67830 1.68326 1.68796 1.72444 1.73411 1.74013 1.75426 1.76796 1.78137 1.78421 1.81457 1.83166 1.83466 1.84804 1.85871 1.87261 1.88593 1.89260 1.90086 1.91126 1.93812 1.94916 1.96170 1.98229 2.01235 2.03281 2.05823 2.07525 2.07950 2.10331 2.10756 2.13283 2.15107 2.17707 2.18812 2.20310 2.21504 2.23423 2.23998 2.24969 2.25929 2.27563 2.28986 2.30153 2.30574 2.31513 2.33296 2.35288 2.36826 2.38162 2.39273 2.43677 2.70858 2.71777 2.72906 2.73990 2.74534 2.74785 2.76257 2.77124 2.77499 2.78403 2.78743 2.80561 2.81271 2.81909 2.82781 2.84377 2.85897 2.86238 2.87079 2.88056 2.88928 2.90369 2.92459 2.94395 2.96597 2.97580 3.00381 3.02476 3.09427 3.10756 3.11184 3.11721 3.13641 3.14688 3.15349 3.16493 3.18467 3.18744 3.20013 3.21285 3.23295 3.23569 3.24698 3.25053 3.25464 3.26359 3.26789 3.27382 3.28225 3.28865 3.29747 3.30720 3.31288 3.31806 3.32652 3.33888 3.34786 3.35119 3.35633 3.36160 3.37581 3.37875 3.38329 3.39531 3.40000 3.40782 3.41712 3.42025 3.42629 3.43356 3.43783 3.44667 3.46074 3.46421 3.47389 3.47526 3.47949 3.48331 3.48974 3.49485 3.50330 3.50490 3.51474 3.52477 3.52757 3.53446 3.54496 3.54923 3.55490 3.55971 3.56182 3.56798 3.58762 3.60240 3.60564 3.61617 3.62307 3.62642 3.63986 3.64696 3.65191 3.67152 3.67850 3.78368 3.81610 3.82127 3.83091 3.83440 3.84682 3.85448 3.86699 3.89558 3.91487 3.93674 3.94262 3.95658 3.96618 3.98238 4.01144 4.02186 4.02698 4.03281 4.03983 4.04650 4.04971 4.08329 4.08912 4.10385 4.12303 4.13766 4.14612 4.15090 4.15830 4.16400 4.17406 4.17727 4.18257 4.19068 4.20122 4.21354 4.21727 4.22142 4.23527 4.24237 4.25178 4.26791 4.27711 4.28407 4.29364 4.31445 4.33413 4.33905 4.34829 4.35191 4.35942 4.36739 4.37181 4.38205 4.39857 4.41533 4.42304 4.43013 4.44083 4.46484 4.51174 4.64160 4.64775 4.65195 4.65530 4.66136 4.66600 4.67374 4.72127 4.73472 4.75838 4.76846 4.77220 4.80063 4.81181 4.82693 4.85085 4.86628 4.87304 4.87908 4.88603 4.89853 4.90755 4.91120 4.92074 4.92493 4.93238 4.95766 4.98220 4.98900 5.01436 5.02619 5.03141 5.04052 5.04304 5.04391 5.05030 5.05298 5.05889 5.06888 5.08559 5.09594 5.13840 5.14927 5.16091 5.17800 5.18220 5.18879 5.19784 5.19895 5.20671 5.21836 5.22441 5.23256 5.25114 5.26117 5.26429 5.26785 5.27515 5.28071 5.29181 5.29561 5.29861 5.30620 5.30737 5.31332 5.31731 5.32733 5.33040 5.33466 5.34243 5.35298 5.35835 5.36331 5.37268 5.38012 5.38343 5.38524 5.39476 5.40273 5.40969 5.41443 5.42183 5.42483 5.42762 5.43306 5.43620 5.44246 5.44490 5.45245 5.46598 5.46723 5.47305 5.47901 5.48796 5.49105 5.49665 5.49958 5.51953 5.52935 5.54142 5.55646 5.56748 5.56976 5.57570 5.58201 5.58310 5.58757 5.59233 5.59364 5.59626 5.59949 5.60143 5.60628 5.61019 5.61426 5.61683 5.62375 5.62826 5.64216 5.65382 5.66406 5.67533 5.68420 5.69595 5.70982 5.71336 5.71894 5.72563 5.73403 5.74484 5.75213 5.76176 5.77198 5.78475 5.79571 5.80236 5.81783 5.82785 5.85896 5.86928 5.88557 5.91229 5.91994 5.93084 5.93272 5.95056 5.96488 5.98436 6.01546 6.03862 6.94605 6.95063 6.95539 6.96035 6.96283 6.97363 6.97872 6.98559 6.98851 6.99540 7.00212 7.00749 7.01623 7.02119 7.02328 7.02902 7.03940 7.04559 7.04952 7.06223 7.07046 7.08140 7.09134 7.09442 7.11151 7.12354 7.13664 7.14471 7.15057 7.20179 14.36153 14.36199 14.36552 14.36916 14.37904 14.38127 14.38219 14.38577 14.39247 14.39526 14.39628 14.39884 14.39934 14.40057 14.40372 14.40533 14.40959 14.41038 14.41194 14.41577 14.41782 14.41936 14.42335 14.43235 14.43804 14.44022 14.44722 14.44980 14.45626 14.45632 14.46783 14.47019 14.47477 14.47813 14.48294 14.49387 14.49725 14.50107 14.50675 14.51259 14.51596 14.54272 14.54587 14.57177 14.61936 14.66308 14.67209 14.67502 14.67685 14.68174 14.69164 14.69342 14.69947 14.70530 14.71603 14.71846 14.72305 14.73420 14.79261 14.86663 15.05714 15.06014 15.06154 15.06318 15.06483 15.06902 15.07199 15.07257 15.07750 15.08203 15.08336 15.08543 15.08652 15.09760 15.10986 50.00680 50.01744 50.02072 50.02513 50.02933 50.03440 50.03960 50.05107 50.06078 50.07338 50.07960 50.08723 50.09075 50.09735 50.14140 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 -0.772598 0.525628 0.522012 -0.915234 0.436822 -0.875596 0.460039 0.443324 0.421877 -0.981120 0.526979 -0.817960 0.291400 -0.747706 0.447172 0.298857 -0.792519 0.391178 0.392130 -0.806419 0.407547 0.396045 -0.745993 0.284771 0.443831 -0.906327 0.399008 0.530212 -0.818229 0.309366 0.506289 -0.791049 0.412141 0.378835 -0.835794 0.300715 0.511738 -0.866453 0.428908 0.420942 -0.786989 0.299266 0.491229 0.488538 0.293186 -0.00000 4.0809 2.2053 6.3668 7.8774 -116.2462 -76.5045 -111.3370 -11.9885 -24.7913 -7.5659 -14.8836 24.8580 -9.9744 -11.9885 -24.7913 -7.5659 43.2104 48.8779 87.2781 83.1985 59.5061 0.7164 20.4607 -26.0356 47.1168 -30.8985 -4011.0094 -1611.5627 -1446.5882 -289.4501 -360.1071 148.7989 -120.5451 -120.1510 -32.1344 -846.3533 -917.6328 -611.9135 79.5541 -120.2013 -109.2247 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 19-Jul-2024 0 Single Point 15-agua/ CONF802 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2644195 RMSD=7.169e-09 Dipole=3.0214436,0.2824107,0.6293919 Quadrupole=-26.8803118,7.670829,19.2094827,-10.8222636,-1.1795583,4.0748073 PG=C01 [X(H30O15)] 0 1.3136347415 3.4906639486 0.2838760166 0 -0.4111640225 -0.3053972863 -0.1163368124 0 -0.0533340276 2.1034342511 -2.6597362629 0 -3.1584481164 -1.7003198962 0.5835262121 0 -2.545908671 -2.4679549842 0.5610157629 0 2.7645277645 2.3722509321 -1.8266374525 0 2.2977014561 2.806750104 -1.082624594 0 -3.2492472018 -1.4689123323 1.5309680969 0 2.0504662025 2.1176827256 -2.4446704835 0 -1.2721125563 0.168244347 -0.1002578086 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