Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2O CONF157 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2685,-1.2177,-1.3286;.0551,-1.51,2.0657;4.1017,3.2901,.039;-3.9562,-2.6378,-.7893;-3.8945,-3.0055,-1.6763;1.4291,1.8346,.8763;1.2572,1.6358,-.0723;-3.1946,-3.0339,-.3076;1.4986,.9482,1.2924;-.8602,-1.8008,2.2371;-1.4011,-.9997,2.1037;4.0927,2.429,.4681;3.1521,2.287,.7062;1.6985,-.7437,1.8014;2.2149,-1.0946,1.0319;2.2791,-.8298,2.5646;-2.757,-.1974,-.898;-3.2886,-1.0253,-.9288;-2.6898,.0225,.0555;3.7238,.6831,-1.6603;3.962,1.2908,-.9296;2.8245,.9566,-1.8948;-2.3855,.4686,1.7368;-3.1849,.6461,2.2421;-1.9405,1.3457,1.6059;-1.718,2.3912,-1.6108;-2.2075,1.5552,-1.5448;-2.2317,2.9462,-2.2056;-1.1724,2.7741,1.1748;-.2338,2.4953,1.1652;-1.4148,2.7952,.2324;-1.7535,-3.6484,.4707;-1.1351,-3.597,-.2645;-1.4227,-2.9725,1.1084;3.0671,-1.6038,-.3322;3.3266,-.786,-.8182;2.405,-2.0183,-.8945;.8686,1.2262,-1.7532;.5256,.3133,-1.6231;-1.1829,-.877,-1.1867;.0661,1.7624,-1.8766;.0247,-1.4728,-.448; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520728/Gau-2037223.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520728/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF157/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 14H2O CONF157 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 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 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 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 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 (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 1 1 1 2 2 3 4 4 4 6 6 6 6 7 8 9 10 10 11 12 12 14 14 15 17 17 17 17 19 20 20 20 23 23 25 26 26 26 26 29 29 32 32 35 35 38 38 39 40 42 10 14 12 5 8 18 7 9 13 30 38 32 14 11 34 23 13 21 15 16 35 18 19 27 40 23 21 22 36 24 25 29 27 28 31 41 30 31 33 34 36 37 39 41 1.7497 0.9861 0.9626 0.9756 1.8325 0.9621 0.9621 0.9844 1.7508 0.9844 0.9817 1.7895 1.8126 1.7732 1.7493 1.778 0.9757 1.7213 1.8054 0.9806 1.8072 0.991 0.9628 1.687 0.9843 0.9808 1.9473 1.7387 1.7659 0.9798 0.9688 1.7393 0.9622 0.9922 1.6782 0.971 0.9622 1.9112 1.9102 0.9791 0.9733 0.9621 0.9864 0.9861 0.9625 0.9838 0.973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 39 39 40 5 5 8 7 7 7 9 9 13 2 2 11 3 3 13 2 2 2 9 9 15 18 18 18 19 19 27 21 21 22 11 11 11 19 19 24 27 27 27 28 28 31 17 25 25 30 8 8 33 15 15 36 7 7 39 26 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 27 29 29 29 32 32 32 35 35 35 38 38 38 41 40 42 42 8 18 18 9 13 30 13 30 30 11 34 34 13 21 21 9 15 16 15 16 16 19 27 40 27 40 40 22 36 36 19 24 25 24 25 25 28 31 41 31 41 41 26 30 31 31 33 34 34 36 37 37 39 41 41 38 98.2087 104.3345 104.0245 104.3444 104.7208 96.5768 103.7921 97.3306 93.8375 101.5606 109.0612 143.7428 104.5542 113.2188 106.7481 104.2896 102.673 91.5591 109.7775 115.5471 112.8974 99.974 112.324 105.6461 104.8313 154.0275 98.9109 95.8437 100.7739 92.3571 103.3639 102.6105 98.2609 94.7039 119.7538 120.0779 113.7944 100.0835 106.1858 105.6333 101.3205 101.3573 123.9862 127.0544 93.1879 160.01 101.475 98.8084 103.6159 99.8358 108.86 103.997 106.3239 104.7733 104.4863 99.5188 100.0041 103.9247 159.0721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 6 4 6 10 6 14 4 17 12 23 6 26 10 20 1 1 10 6 4 6 10 6 14 4 17 12 23 6 26 10 20 1 1 2 7 8 9 11 13 15 18 19 21 25 30 31 34 36 39 40 2 7 8 9 11 13 15 18 19 21 25 30 31 34 36 39 40 14 38 32 14 23 12 35 17 23 20 29 29 29 32 35 38 17 14 38 32 14 23 12 35 17 23 20 29 29 29 32 35 38 17 1 2 1 1 1 20 1 2 3 2 1 4 3 1 1 9 2 1 2 1 1 1 20 1 2 3 2 1 4 3 1 1 9 2 -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 -2 180.9839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.3264 175.1872 173.9634 176.1861 169.5024 178.1476 168.2194 173.7918 172.6771 173.5455 172.3696 175.9744 180.7141 178.1451 179.3305 178.8257 172.5197 178.2121 180.4547 173.5506 179.2971 179.7514 176.8236 177.5357 180.9215 173.271 176.2279 186.6893 194.0118 180.274 181.2894 187.1325 176.9818 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 39 39 39 42 42 42 40 40 42 42 5 5 5 8 8 8 5 5 18 18 7 7 9 9 30 30 7 7 7 13 13 13 30 30 30 7 7 9 9 13 13 9 9 13 13 30 30 11 11 11 34 34 34 2 2 2 34 34 34 2 2 11 11 3 3 13 13 2 2 9 9 16 16 18 18 18 27 27 27 40 40 40 18 19 40 21 21 22 22 11 11 19 19 24 24 28 31 41 27 27 28 28 41 41 27 28 31 7 39 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 38 38 17 17 17 17 17 17 38 38 38 38 17 17 17 17 17 17 32 32 32 32 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 38 38 38 38 38 38 14 14 14 14 14 14 23 23 23 23 23 23 32 32 32 32 20 20 20 20 35 35 35 35 35 35 23 23 23 23 23 23 23 23 23 27 27 27 35 35 35 35 29 29 29 29 29 29 27 27 27 29 29 29 29 29 29 41 41 41 41 41 18 19 27 18 19 27 7 41 7 41 19 27 40 19 27 40 33 34 33 34 3 21 3 21 3 21 2 15 16 2 15 16 2 15 16 25 31 25 31 25 31 39 41 39 41 39 41 9 15 16 9 15 16 19 24 25 19 24 25 8 33 8 33 22 36 22 36 36 37 36 37 36 37 11 24 25 11 24 25 11 24 25 26 26 26 15 37 15 37 30 31 30 31 30 31 17 17 17 25 30 25 30 25 30 38 38 38 26 26 167.7242 -85.1027 11.1093 -85.8005 21.3726 117.5846 88.3683 -13.4351 -17.7608 -119.5642 -168.5645 39.5988 -66.9345 -62.9297 145.2337 38.7004 37.9131 145.7725 -68.2651 39.5943 73.9304 -27.7964 178.8083 77.0816 -29.0411 -130.7678 -80.3133 40.3804 151.0382 -179.423 -58.7292 51.9285 17.4907 138.1844 -111.1578 89.672 -10.7146 -15.1015 -115.4881 -166.5619 93.0515 20.7581 126.5701 124.9261 -129.2619 -89.4486 16.3634 -5.0305 -116.7206 119.5989 109.7247 -1.9654 -125.646 93.2758 -146.3186 -10.4266 -25.8324 94.5732 -129.5348 -122.1208 -16.2014 -7.4883 98.4311 -66.7751 -166.7554 37.4598 -62.5205 128.4519 18.6788 11.9199 -97.8532 -104.391 145.8358 64.7229 -61.289 -174.0171 -130.0912 103.8969 -8.8312 -37.233 -163.2448 84.0271 -176.1912 40.9027 -60.1833 39.7879 149.6856 -65.7575 44.1402 4.8223 110.0638 -93.8377 11.4038 148.5816 -106.1769 -166.7946 -36.4033 59.2241 0.9337 102.9203 118.7552 -139.2583 -100.5584 1.4281 -44.1544 -163.8946 58.0685 -61.9377 40.5801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 490 A 476 A 728 490 1278.6729062822 42 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= 476 RedAO= T EigKep= 1.22D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 41 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00139 0.00207 0.00230 0.00252 0.00292 0.00302 0.00379 0.00407 0.00431 0.00461 0.00500 0.00550 0.00572 0.00650 0.00751 0.00878 0.00972 0.01078 0.01156 0.01276 0.01472 0.01499 0.01602 0.01699 0.01816 0.02045 0.02171 0.02347 0.02707 0.02780 0.02962 0.03100 0.03158 0.03611 0.03807 0.03935 0.04003 0.04049 0.04197 0.04413 0.04535 0.04676 0.04715 0.04819 0.04901 0.04965 0.05081 0.05083 0.05290 0.05327 0.05522 0.05533 0.05606 0.05748 0.05835 0.05904 0.05949 0.06063 0.06117 0.06207 0.06319 0.06448 0.06562 0.06629 0.06680 0.06714 0.06789 0.06975 0.07042 0.07148 0.07205 0.07401 0.07544 0.07656 0.07931 0.08178 0.08437 0.08543 0.08679 0.08801 0.09128 0.09738 0.09958 0.10365 0.10870 0.11411 0.12582 0.13666 0.14112 0.15257 0.30985 0.40545 0.42403 0.43679 0.46946 0.47238 0.47925 0.48262 0.48352 0.48551 0.49050 0.49247 0.50065 0.50603 0.50960 0.51336 0.51400 0.51563 0.52214 0.53466 0.54894 0.54974 0.54996 0.55008 0.55060 0.55110 0.55226 0.56198 0.87998 -9.62135302e-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 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 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 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YES YES YES YES -4.754578e-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 1 1 1 2 2 3 4 4 4 6 6 6 6 7 8 9 10 10 11 12 12 14 14 15 17 17 17 17 19 20 20 20 23 23 25 26 26 26 26 29 29 32 32 35 35 38 38 39 40 42 10 14 12 5 8 18 7 9 13 30 38 32 14 11 34 23 13 21 15 16 35 18 19 27 40 23 21 22 36 24 25 29 27 28 31 41 30 31 33 34 36 37 39 41 1.7868 0.9863 0.9662 0.9796 1.8209 0.9651 0.9651 0.9847 1.8184 0.9837 0.9823 1.7941 1.8204 1.822 1.7964 1.8067 0.978 1.7641 1.822 0.9841 1.8518 0.9888 0.9656 1.7421 0.9812 0.982 1.8245 1.778 1.7918 0.9796 0.9748 1.7832 0.9648 0.99 1.7351 0.9801 0.9649 1.8643 1.8704 0.9815 0.978 0.9675 0.9872 0.9863 0.9655 0.9841 0.9775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 40 5 5 8 7 7 7 9 9 13 2 2 11 3 3 13 2 2 2 9 9 15 18 18 18 19 19 27 21 21 22 11 11 11 19 19 24 27 27 27 28 28 31 17 25 25 30 8 8 33 15 15 36 7 7 39 26 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 27 29 29 29 32 32 32 35 35 35 38 38 38 41 40 42 42 8 18 18 9 13 30 13 30 30 11 34 34 13 21 21 9 15 16 15 16 16 19 27 40 27 40 40 22 36 36 19 24 25 24 25 25 28 31 41 31 41 41 26 30 31 31 33 34 34 36 37 37 39 41 41 38 95.8039 103.1485 104.7329 105.1545 112.3611 92.0355 103.9502 98.8009 92.9607 102.1486 108.7535 143.0862 104.6761 111.1968 109.402 105.1007 110.7825 89.6973 108.9739 117.83 111.6924 98.6408 113.3642 105.8224 105.3428 143.4344 102.5488 100.9717 104.4755 94.829 103.8594 103.1892 97.6472 86.4764 123.1677 119.8914 118.8446 98.0446 106.5779 106.2457 100.3339 102.2784 124.3087 127.0183 92.2501 160.6646 102.9723 99.4795 103.7811 97.9256 106.9809 103.2891 106.6815 107.7266 104.8656 97.5772 98.8156 103.8047 160.7597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 6 4 6 10 6 14 4 17 12 23 6 26 10 20 1 1 10 6 4 6 10 6 14 4 17 12 23 6 26 10 20 1 2 7 8 9 11 13 15 18 19 21 25 30 31 34 36 39 40 2 7 8 9 11 13 15 18 19 21 25 30 31 34 36 39 14 38 32 14 23 12 35 17 23 20 29 29 29 32 35 38 17 14 38 32 14 23 12 35 17 23 20 29 29 29 32 35 38 1 2 1 1 1 20 1 2 3 2 1 4 3 1 1 9 2 1 2 1 1 1 20 1 2 3 2 1 4 3 1 1 9 -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 -2 181.0536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.7735 171.9656 173.3469 176.4928 169.101 176.9382 165.8041 170.2566 169.307 170.6138 172.9559 177.2289 178.1489 178.8023 176.1768 183.5594 175.4517 177.4263 175.8865 173.992 179.4909 182.8351 175.7449 179.4969 179.0927 174.7083 176.4077 187.4797 192.3122 178.555 182.245 187.0491 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 39 39 39 42 42 42 40 40 42 42 5 5 5 8 8 8 5 5 18 18 7 7 9 9 30 30 7 7 7 13 13 13 30 30 30 7 7 9 9 13 13 9 9 13 13 30 30 11 11 11 34 34 34 2 2 2 34 34 34 2 2 11 11 3 3 13 13 2 2 9 9 16 16 18 18 18 27 27 27 40 40 40 18 19 40 21 21 22 22 11 11 19 19 24 24 28 31 41 27 27 28 28 41 41 27 28 31 7 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 38 17 17 17 17 17 17 38 38 38 38 17 17 17 17 17 17 32 32 32 32 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 38 38 38 38 38 38 14 14 14 14 14 14 23 23 23 23 23 23 32 32 32 32 20 20 20 20 35 35 35 35 35 35 23 23 23 23 23 23 23 23 23 27 27 27 35 35 35 35 29 29 29 29 29 29 27 27 27 29 29 29 29 29 29 41 41 41 41 18 19 27 18 19 27 7 41 7 41 19 27 40 19 27 40 33 34 33 34 3 21 3 21 3 21 2 15 16 2 15 16 2 15 16 25 31 25 31 25 31 39 41 39 41 39 41 9 15 16 9 15 16 19 24 25 19 24 25 8 33 8 33 22 36 22 36 36 37 36 37 36 37 11 24 25 11 24 25 11 24 25 26 26 26 15 37 15 37 30 31 30 31 30 31 17 17 17 25 30 25 30 25 30 38 38 38 26 157.0575 -92.5321 9.8017 -98.1349 12.2754 114.6092 86.5436 -13.3053 -19.3501 -119.199 178.4529 38.5437 -75.4611 -76.019 144.0718 30.0669 55.5821 161.1519 -56.717 48.8528 86.4756 -23.0393 -168.1481 82.337 -17.5805 -127.0953 -80.6546 41.6247 152.1866 178.5197 -59.201 51.3609 16.0051 138.2844 -111.1537 95.4497 -6.028 -9.1455 -110.6233 -159.8706 98.6517 17.0435 122.0555 122.4351 -132.5529 -92.4884 12.5236 -8.8596 -119.7904 116.2319 108.6709 -2.2598 -126.2375 94.459 -143.5567 -2.1527 -23.6593 98.325 -120.2709 -129.8034 -27.3269 -14.9738 87.5026 -73.1382 -172.2807 31.3939 -67.7486 123.73 12.4483 8.7593 -102.5224 -108.1316 140.5868 72.4444 -54.7371 -167.8483 -131.7669 101.0516 -12.0596 -35.5954 -162.7769 84.1119 -178.6571 45.7996 -59.978 43.7831 157.3949 -62.2075 51.4043 -4.8238 100.7654 -91.9044 13.6848 145.8602 -108.5507 -165.5904 -35.0558 59.5631 -4.401 99.5078 113.1971 -142.8941 -106.7729 -2.8641 -35.0607 -156.5738 66.025 -66.6738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0454049242 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2685,-1.2177,-1.3286;.0551,-1.51,2.0657;4.1017,3.2901,.039;-3.9562,-2.6378,-.7893;-3.8945,-3.0055,-1.6763;1.4291,1.8346,.8763;1.2572,1.6358,-.0723;-3.1946,-3.0339,-.3076;1.4986,.9482,1.2923;-.8602,-1.8008,2.2371;-1.4011,-.9997,2.1037;4.0927,2.429,.4681;3.1521,2.287,.7062;1.6985,-.7437,1.8014;2.2149,-1.0946,1.0319;2.2791,-.8298,2.5646;-2.757,-.1974,-.898;-3.2886,-1.0253,-.9288;-2.6898,.0225,.0555;3.7238,.6831,-1.6603;3.962,1.2908,-.9296;2.8245,.9566,-1.8949;-2.3855,.4686,1.7368;-3.1849,.6461,2.2421;-1.9405,1.3457,1.6059;-1.718,2.3912,-1.6108;-2.2074,1.5552,-1.5447;-2.2317,2.9462,-2.2056;-1.1723,2.7741,1.1748;-.2338,2.4953,1.1652;-1.4148,2.7952,.2324;-1.7535,-3.6484,.4707;-1.1351,-3.597,-.2645;-1.4227,-2.9725,1.1084;3.0671,-1.6038,-.3322;3.3266,-.786,-.8182;2.405,-2.0183,-.8946;.8686,1.2262,-1.7532;.5256,.3133,-1.6231;-1.1829,-.877,-1.1867;.0661,1.7624,-1.8766;.0247,-1.4728,-.448; 0.000000 3.422182 0.000000 6.425641 6.597237 0.000000 3.988334 5.051061 10.037715 0.000000 4.057728 5.642491 10.320656 0.962131 0.000000 4.130414 3.806469 3.156282 7.195752 7.634385 0.000000 3.471119 3.989030 3.292430 6.779210 7.117229 0.984357 0.000000 3.592111 4.302860 9.661708 0.984423 1.537560 6.817836 6.456019 0.000000 3.831855 2.953739 3.719063 6.851842 7.316431 0.981681 1.547062 6.359465 0.000000 3.661211 0.975577 7.441081 4.409612 5.096307 4.506586 4.650520 3.666712 3.743490 0.000000 3.620966 1.543458 7.276390 4.193082 4.952676 4.189266 4.329842 3.628913 3.586195 0.975750 0.000000 5.962092 5.862636 0.962139 9.593675 9.895849 2.759460 2.993541 9.140543 3.098628 6.749243 6.679287 0.000000 5.303161 5.084972 1.533984 8.775985 9.129136 1.789457 2.149563 8.343846 2.206796 5.928961 5.786769 0.980631 0.000000 3.727073 1.832515 5.015220 6.501991 6.963649 2.752449 3.060655 5.799620 1.778047 2.802632 3.124834 4.192314 3.535139 0.000000 3.428510 2.430298 4.875536 6.616765 6.950629 3.036763 3.097038 5.900690 2.180317 3.377585 3.772734 4.032282 3.524100 0.990950 0.000000 4.668839 2.378647 5.164669 7.307320 7.799509 3.266760 3.751899 6.562676 2.321392 3.302368 3.712802 4.278322 3.732298 0.962774 1.556768 0.000000 2.723839 4.291172 7.751288 2.721303 3.128139 4.980076 4.489596 2.930183 4.921425 3.999682 3.390083 7.462106 6.607805 5.238066 5.408326 6.144271 0.000000 3.052474 4.514589 8.612488 1.750812 2.201622 5.804669 5.336581 2.104577 5.634280 4.064584 3.572041 8.268407 7.424704 5.692491 5.842738 6.575774 0.984344 0.000000 3.052257 3.731412 7.536697 3.065040 3.690386 4.574181 4.265903 3.118962 4.464241 3.380949 2.626945 7.208596 6.299116 4.784612 5.124199 5.631305 0.980791 1.557285 0.000000 4.434131 5.670297 3.134742 8.412474 8.464334 3.609154 3.084411 7.969337 3.706725 6.509457 6.577559 2.777448 2.915391 4.256866 3.561564 4.714450 6.584654 7.254443 6.671913 0.000000 4.934482 5.663966 2.225907 8.840370 8.985605 3.157943 2.858333 8.384941 3.335076 6.545249 6.573460 1.807212 2.079445 4.089119 3.548209 4.420259 6.881965 7.611522 6.842920 0.979792 0.000000 3.822963 5.425857 3.288744 7.753741 7.803320 3.224501 2.497904 7.394162 3.451998 6.184976 6.137724 3.059354 2.939813 4.221526 3.625587 4.834839 5.786126 6.498540 5.923174 0.968782 1.528829 0.000000 4.089232 3.159038 7.275092 4.300919 5.098561 4.142195 4.231355 4.135375 3.938772 2.779746 1.805447 6.886213 5.918910 4.260657 4.909635 4.912178 2.742882 3.186285 1.765869 6.993545 6.933724 6.369545 0.000000 4.972798 3.895800 8.058419 4.535231 5.402897 4.956484 5.105653 4.476955 4.788348 3.375113 2.430990 7.699921 6.723714 5.096407 5.801081 5.668955 3.279383 3.585903 2.327049 7.934704 7.845573 7.302272 0.962198 0.000000 4.240062 3.514088 6.537907 5.066409 5.789990 3.482217 3.622974 4.941153 3.476204 3.386128 2.457565 6.234421 5.256433 4.200757 4.853069 4.843210 3.052432 3.723398 2.171692 6.572041 6.424309 5.925567 0.992186 1.562848 0.000000 3.899283 5.646209 6.115431 5.565532 5.819438 4.049690 3.433551 5.771520 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2.329968 4.467835 3.820052 4.398067 3.428600 3.841921 4.348416 4.429140 4.101633 5.028255 3.623388 5.088986 4.794801 4.438909 3.071666 3.724092 2.176777 3.135544 3.444094 3.937423 0.981455 0.000000 4.430417 4.821668 5.679052 6.043816 6.636781 3.077557 2.914387 6.091632 3.596323 4.976937 4.195631 5.566354 4.642745 4.942885 5.341285 5.670949 3.336622 4.282145 3.018570 5.729859 5.634277 4.900289 2.987599 3.524553 2.127460 1.864284 2.256486 2.536655 0.978036 1.541794 0.000000 3.122371 3.225035 9.104497 2.773594 3.197519 6.276728 6.004464 1.796383 5.622660 2.750759 3.215170 8.353482 7.639032 4.619373 4.653124 5.265875 3.631473 3.217975 3.704200 7.163564 7.588768 6.744571 4.492553 5.073345 5.190806 6.118103 5.287412 6.827001 6.440892 6.304533 6.314153 0.000000 2.358238 3.320613 8.582372 3.034880 3.286484 5.904610 5.512763 2.154598 5.303608 3.098546 3.525242 7.842899 7.175706 4.402821 4.260484 5.137646 3.442421 3.151684 3.704964 6.410208 6.915523 5.990009 4.710801 5.411473 5.264170 5.700039 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3.025999 3.090650 0.984053 0.000000 0.986298 3.265311 6.927327 3.469824 3.829077 4.171433 3.591417 3.119635 3.908183 3.315752 3.166006 6.363557 5.602151 3.895341 3.825917 4.842067 1.777969 2.209553 2.235694 5.050226 5.494913 4.358278 3.550239 4.405839 3.712059 3.327645 2.652596 4.094155 4.290236 4.127604 3.874483 2.988282 2.417292 2.830050 4.208058 4.342820 3.673102 2.988937 2.126496 0.000000 3.088901 5.065378 5.022582 6.068074 6.351398 3.097106 2.195655 5.977715 3.579494 5.462118 5.057799 4.829049 4.146641 4.740884 4.610124 5.617992 3.491928 4.371455 3.821228 3.750502 4.039720 2.786236 4.671395 5.488466 4.137166 1.870428 2.288854 2.569617 3.387805 3.112908 2.692187 5.961701 5.341009 5.649942 4.737098 4.223789 4.581833 0.977472 1.543648 3.001062 0.000000 0.966152 2.392806 6.277611 4.496159 4.889685 3.704741 3.275426 3.857942 3.158501 2.812059 3.045600 5.558336 4.887136 2.644021 2.399112 3.557406 3.181638 3.567954 3.312391 4.299947 4.695692 3.855750 4.039099 4.965119 4.180422 4.406806 3.935457 5.280335 4.706783 4.247160 4.539137 2.924057 2.307825 2.587800 2.824293 3.172050 2.374833 3.119878 2.216218 1.546257 3.548005 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6434,-1.036,-1.3075;-.7353,-1.4333,1.9209;5.2805,1.0451,.5534;-4.7695,-.4674,-.999;-5.0296,-.7255,-1.8918;2.0927,.9232,.9697;1.8919,.874,.008;-4.2568,-1.2319,-.6491;1.7268,.0864,1.3312;-1.6972,-1.298,2.0472;-1.8161,-.3275,2.0237;4.764,.2485,.7267;3.8501,.5686,.9017;1.0726,-1.5481,1.7368;1.4268,-2.0469,.9599;1.4861,-1.9439,2.5144;-2.426,1.0183,-.8267;-3.301,.605,-.9891;-2.3888,1.1758,.1419;3.6906,-.8655,-1.6282;4.1828,-.5151,-.8571;2.9981,-.1978,-1.7864;-2.0182,1.4767,1.8689;-2.645,1.9849,2.3978;-1.2234,2.053,1.7417;-.4788,2.8648,-1.5072;-1.2751,2.2985,-1.4312;-.7232,3.5983,-2.0846;.1813,2.9402,1.2414;.887,2.2582,1.2493;-.0267,3.0493,.292;-3.1051,-2.4552,-.0132;-2.4633,-2.4228,-.7365;-2.6223,-2.0337,.7376;2.0584,-2.7878,-.4847;2.6491,-2.1218,-.9094;1.3251,-2.8986,-1.103;1.3945,.7811,-1.7423;.7096,.0811,-1.6456;-1.3037,-.3332,-1.1006;.8767,1.6084,-1.795;-.4083,-1.4126,-.4494; 0.4181467 0.2358142 0.2076737 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= 482 481 482 482 482 MxSgAt= 42 MxSgA2= 42. 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= 476 RedAO= T EigKep= 1.22D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 482 481 482 482 482 MxSgAt= 42 MxSgA2= 42. 1 -8.19469321e-01 1.84096579e+00 -8.58604085e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1 1 0.001426420 -0.000641962 -0.002234339 0.003307422 0.001388474 -0.000394854 0.001093416 0.003342279 -0.001009805 -0.002564277 0.000861361 0.000980592 -0.000922662 -0.001430370 -0.003268345 0.000186467 0.001775233 0.001206762 -0.000218454 -0.000041962 -0.001385825 0.001558775 -0.000891094 0.001394993 0.000259258 -0.001137067 0.000754012 -0.000959671 -0.002861268 0.000949439 -0.001838364 0.002919503 -0.000290332 0.002710248 -0.001510588 0.000745675 -0.003452836 -0.000727764 0.000949312 -0.002940160 -0.000310071 -0.000299222 0.000638612 -0.000019419 -0.000099989 0.001385033 -0.000237086 0.002396444 0.000273297 0.002326847 -0.002495348 0.000003939 0.000139535 0.000008735 -0.000109477 0.000397594 0.001934999 0.002159147 -0.001556490 -0.001220309 0.001093422 0.001175606 0.001175902 -0.004293371 0.001072338 -0.000966759 0.000812997 -0.002081360 -0.000353129 -0.002328164 0.000322955 0.001817436 -0.000106580 0.000612635 0.000298437 0.003179255 0.001070132 0.001935558 -0.002163859 -0.004485177 0.000558238 -0.001397196 0.002037277 -0.001892160 -0.001004053 0.001727144 0.001682046 0.003161571 -0.000637532 0.000134402 -0.000690518 0.000261950 -0.003458786 -0.002170607 -0.002056624 0.001034232 0.002649245 -0.000094759 -0.003079748 0.000690820 0.001354617 0.001648677 0.001240373 -0.001051440 0.001397652 0.000837866 0.001402914 -0.001000773 -0.002471150 -0.002182953 -0.001930166 0.004125336 0.001043111 -0.000800133 -0.000906850 -0.001384447 -0.000298682 -0.001689419 0.000864393 0.000128634 -0.002396894 0.001320975 0.000006188 0.001831644 -0.002077442 0.003340340 0.004485177 0.001737797 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74058153383 -1070.74058213666 -0.000000602831 -1070.74058213621 0.000000000445 -1070.74058214423 -0.000000008016 -1070.74058214444 -0.000000000209 -1070.74058214 5 1.067066711869e+03 -5.090446740226e+03 1.672015904245e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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) PT46771.500S Tue Nov 5 06:04:02 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 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 H H -0.702585 0.389937 0.315369 -0.746389 0.312017 -0.824114 0.415206 0.428730 0.428025 -0.790190 0.403637 -0.734494 0.397951 -0.789214 0.448009 0.331383 -0.900189 0.467836 0.425700 -0.732126 0.395140 0.350125 -0.810533 0.340125 0.441825 -0.721781 0.373488 0.361871 -0.743071 0.389890 0.365053 -0.730831 0.301717 0.426266 -0.725530 0.415194 0.308127 -0.818273 0.402821 0.432255 0.403290 0.298335 -0.00000 -19.13213 -19.13026 -19.12841 -19.12433 -19.12403 -19.12290 -19.12204 -19.11957 -19.11945 -19.11917 -19.11835 -19.11621 -19.11510 -19.11228 -1.03055 -1.02506 -1.02053 -1.01874 -1.01614 -1.01338 -1.01261 -1.00783 -1.00600 -1.00222 -0.99672 -0.99592 -0.99258 -0.98995 -0.55020 -0.54140 -0.53918 -0.53553 -0.53452 -0.53112 -0.52963 -0.52887 -0.52717 -0.52525 -0.52410 -0.52196 -0.51836 -0.51511 -0.44167 -0.43734 -0.42743 -0.42027 -0.41630 -0.41330 -0.40359 -0.40044 -0.39584 -0.39316 -0.38990 -0.38499 -0.37742 -0.36750 -0.33136 -0.32976 -0.32941 -0.32708 -0.32601 -0.32272 -0.32206 -0.32100 -0.31896 -0.31811 -0.31772 -0.31646 -0.31435 -0.31278 -0.00295 0.02704 0.03324 0.04422 0.05098 0.06480 0.07331 0.08245 0.08428 0.08946 0.10394 0.10907 0.11269 0.11520 0.12049 0.12786 0.12934 0.13278 0.14420 0.14568 0.14719 0.15374 0.16085 0.16394 0.16811 0.17180 0.17520 0.17811 0.18015 0.18248 0.18709 0.19097 0.19692 0.20372 0.20459 0.21181 0.21658 0.21886 0.22403 0.22915 0.23394 0.23560 0.23950 0.24115 0.24656 0.24965 0.25583 0.26062 0.26498 0.26599 0.27099 0.27347 0.27658 0.27848 0.27980 0.28455 0.28682 0.29046 0.29106 0.29643 0.30069 0.30428 0.31158 0.31591 0.32067 0.32571 0.33422 0.35028 0.36236 0.37032 0.37725 0.38892 0.41349 0.42053 0.42785 0.44760 0.45535 0.46891 0.48087 0.49635 0.49929 0.50381 0.51111 0.51524 0.52164 0.52675 0.54112 0.55058 0.55886 0.56418 0.57269 0.57534 0.57837 0.58353 0.58799 0.59981 0.60313 0.60592 0.61812 0.62276 0.63081 0.64150 0.64787 0.65901 0.66976 0.67577 0.68710 0.69440 0.70103 0.72351 0.73368 0.74452 0.93190 0.94171 0.95063 0.95105 0.96346 0.97962 0.98261 0.98701 0.99448 0.99666 1.00068 1.00833 1.01744 1.01975 1.02346 1.03212 1.03979 1.04611 1.05005 1.05747 1.06405 1.06468 1.06937 1.07680 1.08297 1.08619 1.09171 1.09768 1.10259 1.11143 1.11396 1.12062 1.12531 1.13075 1.13735 1.14559 1.15543 1.16388 1.17317 1.19113 1.20416 1.21283 1.24229 1.24375 1.26466 1.26687 1.27614 1.28261 1.28525 1.28805 1.29239 1.30887 1.32175 1.32405 1.32842 1.33615 1.34774 1.36220 1.36706 1.37132 1.38070 1.39080 1.39332 1.40281 1.40918 1.41672 1.42640 1.43602 1.44260 1.45069 1.45515 1.47121 1.47402 1.48905 1.49195 1.49648 1.50060 1.52847 1.53824 1.54679 1.56091 1.57859 1.58808 1.59805 1.59933 1.60399 1.61663 1.62229 1.63852 1.64499 1.65091 1.65787 1.66665 1.68139 1.68433 1.70892 1.71259 1.72079 1.72879 1.74348 1.75575 1.76077 1.77793 1.78733 1.79355 1.80208 1.80588 1.81417 1.82451 1.84724 1.86348 1.89112 2.02893 2.03258 2.03508 2.04812 2.05087 2.05946 2.08108 2.13754 2.18456 2.21431 2.25071 2.26380 2.27495 2.30317 2.30768 2.32639 2.33150 2.34677 2.35879 2.36524 2.37652 2.40178 2.43330 2.43867 2.44779 2.47338 2.50012 2.53234 2.55353 2.57339 2.58582 2.59373 2.60863 2.63095 2.65450 2.68414 2.69234 2.69976 2.70983 2.71946 2.72185 2.73537 2.74626 2.75211 2.77772 2.78082 2.78825 2.80985 2.81756 2.83143 2.83646 2.84665 2.85560 2.87150 2.90462 2.91585 3.07144 3.07567 3.07782 3.08463 3.08868 3.09284 3.09581 3.10018 3.10667 3.11059 3.11534 3.11712 3.12633 3.13239 3.13573 3.13714 3.14204 3.14968 3.15595 3.15974 3.16199 3.16683 3.17094 3.17662 3.18731 3.19759 3.20755 3.21252 3.29180 3.29994 3.30983 3.31422 3.32273 3.32446 3.32735 3.34657 3.35129 3.35945 3.36486 3.37584 3.38984 3.39824 3.68681 3.70693 3.70926 3.71093 3.71273 3.71553 3.72706 3.73345 3.74514 3.75830 3.76134 3.76816 3.79098 3.80379 3.90388 3.91014 3.91373 3.91795 3.92109 3.93053 3.93121 3.94380 3.94778 3.95804 3.96071 3.98303 3.99763 4.00083 5.01076 5.01257 5.01378 5.01860 5.02377 5.03383 5.03956 5.04327 5.05470 5.08430 5.08797 5.11256 5.13636 5.24177 5.35737 5.36651 5.39015 5.40400 5.42042 5.42805 5.43796 5.44528 5.46087 5.47776 5.48323 5.50660 5.53483 5.56271 5.64572 5.66273 5.66755 5.67242 5.67562 5.68586 5.69624 5.70217 5.71542 5.72315 5.73668 5.76520 5.78670 5.80259 49.87205 49.87514 49.90171 49.90749 49.91364 49.92520 49.93130 49.93781 49.94614 49.95243 49.95714 49.96287 49.96815 49.98400 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 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 H H -0.691677 0.397833 0.320857 -0.750228 0.320475 -0.790754 0.395315 0.415493 0.419204 -0.811314 0.412432 -0.741980 0.395944 -0.773940 0.431917 0.337479 -0.867413 0.457143 0.418508 -0.745385 0.386909 0.364405 -0.802888 0.348420 0.425390 -0.727148 0.373926 0.364404 -0.751835 0.386737 0.368201 -0.721350 0.307957 0.415041 -0.717162 0.408973 0.308177 -0.819888 0.392829 0.430463 0.414164 0.294366 -0.00000 -1.08405797e+00 1.91947986e+00 -6.74012300e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7554 4.8788 -1.7132 5.8592 -123.2927 -100.2025 -95.7879 -2.6462 17.3912 -6.5650 -16.8650 6.2252 10.6398 -2.6462 17.3912 -6.5650 -4.9223 58.4085 6.5933 -10.0328 112.2710 -13.5003 -54.3532 14.4258 -44.1415 -47.4791 -4497.4028 -1910.1082 -1118.6772 269.4590 232.8754 -112.7969 -167.3642 156.6644 -40.9892 -1035.3911 -815.9417 -403.1442 76.8796 59.0255 -70.2391 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7405821 7.514E-9 9.99E-6 -7.2404294,-0.1699313,7.4103607,-7.0468922,14.4145355,2.0893765 C01 [X(H28O14)] -1.83762 1.1764312 -0.7436663 0.000008644 0.000010712 0.000020548 -0.000007552 0.000012570 0.000006713 0.000007469 -0.000020879 -0.000005073 0.000011328 -0.000016515 -0.000008060 -0.000000918 0.000006095 0.000014258 -0.000017492 -0.000016206 0.000014405 0.000001962 -0.000008105 -0.000006379 -0.000007878 0.000011133 0.000004185 -0.000004865 0.000009078 -0.000002515 0.000008735 0.000010163 -0.000001084 0.000001347 0.000004291 -0.000008596 -0.000020076 0.000020486 0.000006880 0.000014289 -0.000003961 -0.000017441 0.000024217 -0.000003915 -0.000003461 -0.000011320 -0.000005369 0.000017123 -0.000011637 0.000004549 -0.000005370 0.000017940 0.000004226 0.000009198 -0.000004580 0.000001322 0.000003040 -0.000005713 -0.000018322 -0.000033599 -0.000003085 -0.000000747 -0.000007935 -0.000007308 -0.000006101 0.000012585 0.000006202 -0.000014623 0.000006216 -0.000009547 0.000009678 0.000012979 0.000006125 0.000011711 -0.000011080 0.000001754 -0.000000683 0.000005116 -0.000012274 -0.000000868 -0.000003941 0.000003544 0.000002893 -0.000005731 0.000013385 -0.000009578 -0.000004198 -0.000000030 -0.000005362 -0.000007150 0.000009495 0.000011550 -0.000012202 0.000004609 0.000003921 0.000001279 -0.000003266 0.000014258 0.000001843 -0.000005579 -0.000000374 0.000014980 -0.000006070 -0.000012143 -0.000005089 -0.000010883 0.000002454 0.000001979 0.000004119 0.000008855 -0.000004406 0.000006675 0.000003274 0.000013877 -0.000000741 -0.000002375 -0.000016906 0.000005530 0.000006876 0.000006608 0.000002679 -0.000003038 0.000000983 0.000002486 -0.000013793 0.000005177 -0.000011720 -0.000007139 -0.000009755 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.128,-1.3011,-1.2033;-.0032,-1.4663,2.0441;4.242,3.3413,.2925;-4.0658,-2.622,-.7652;-4.1898,-3.0322,-1.6299;1.4537,1.8334,.842;1.2881,1.631,-.1063;-3.261,-3.0485,-.3909;1.5067,.9494,1.2672;-.9219,-1.7679,2.2004;-1.465,-.9582,2.1237;4.1407,2.4123,.5334;3.1821,2.3003,.7253;1.6614,-.7714,1.7953;2.1953,-1.1124,1.0361;2.2155,-.8833,2.5781;-2.64,-.2354,-.7753;-3.237,-1.0075,-.8778;-2.6692,-.0094,.1798;3.6628,.7707,-1.7061;3.9514,1.3585,-.9775;2.7426,1.044,-1.8761;-2.4585,.5478,1.8697;-3.2423,.7574,2.3918;-2.0092,1.4087,1.6767;-1.7379,2.2343,-1.6419;-2.1936,1.3781,-1.5006;-2.2912,2.7372,-2.2519;-1.1583,2.7932,1.0688;-.2212,2.5024,1.0892;-1.4015,2.7295,.1236;-1.6766,-3.5769,.2704;-1.1243,-3.3119,-.4785;-1.4285,-2.9315,.975;3.0801,-1.5924,-.3857;3.3042,-.7645,-.8727;2.4697,-2.0639,-.9666;.8704,1.2005,-1.8267;.5746,.2767,-1.6611;-1.0321,-.9562,-1.0126;.0353,1.7019,-1.908;.2589,-1.4702,-.3343; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2O CONF157 water EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.128,-1.3011,-1.2033;-.0032,-1.4663,2.0441;4.242,3.3413,.2925;-4.0658,-2.622,-.7652;-4.1898,-3.0322,-1.6299;1.4537,1.8334,.842;1.2881,1.631,-.1063;-3.261,-3.0485,-.3909;1.5067,.9494,1.2672;-.9219,-1.7679,2.2004;-1.465,-.9582,2.1237;4.1407,2.4123,.5334;3.1821,2.3003,.7253;1.6614,-.7714,1.7953;2.1953,-1.1124,1.0361;2.2155,-.8833,2.5781;-2.64,-.2354,-.7753;-3.237,-1.0075,-.8778;-2.6692,-.0094,.1798;3.6628,.7707,-1.7061;3.9514,1.3585,-.9775;2.7426,1.044,-1.8761;-2.4585,.5478,1.8697;-3.2423,.7574,2.3918;-2.0092,1.4086,1.6767;-1.7379,2.2343,-1.6419;-2.1936,1.3781,-1.5006;-2.2912,2.7372,-2.2519;-1.1583,2.7932,1.0688;-.2212,2.5024,1.0892;-1.4015,2.7295,.1236;-1.6766,-3.5769,.2704;-1.1243,-3.3119,-.4785;-1.4285,-2.9315,.975;3.0801,-1.5924,-.3857;3.3042,-.7645,-.8727;2.4697,-2.0639,-.9666;.8704,1.2005,-1.8267;.5746,.2767,-1.6611;-1.0321,-.9562,-1.0126;.0353,1.7019,-1.908;.2589,-1.4702,-.3343; Optimization 14H2O CONF157 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 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 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 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF157/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 1 1 1 2 2 3 4 4 4 6 6 6 6 7 8 9 10 10 11 12 12 14 14 15 17 17 17 17 19 20 20 20 23 23 25 26 26 26 26 29 29 32 32 35 35 38 38 39 40 42 10 14 12 5 8 18 7 9 13 30 38 32 14 11 34 23 13 21 15 16 35 18 19 27 40 23 21 22 36 24 25 29 27 28 31 41 30 31 33 34 36 37 39 41 1.7868 0.9863 0.9662 0.9796 1.8209 0.9651 0.9651 0.9847 1.8184 0.9837 0.9823 1.7941 1.8204 1.822 1.7964 1.8067 0.978 1.7641 1.822 0.9841 1.8518 0.9888 0.9656 1.7421 0.9812 0.982 1.8245 1.778 1.7918 0.9796 0.9748 1.7832 0.9648 0.99 1.7351 0.9801 0.9649 1.8643 1.8704 0.9815 0.978 0.9675 0.9872 0.9863 0.9655 0.9841 0.9775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 39 40 5 5 8 7 7 7 9 9 13 2 2 11 3 3 13 2 2 2 9 9 15 18 18 18 19 19 27 21 21 22 11 11 11 19 19 24 27 27 27 28 28 31 17 25 25 30 8 8 33 15 15 36 7 7 39 26 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 27 29 29 29 32 32 32 35 35 35 38 38 38 41 40 42 42 8 18 18 9 13 30 13 30 30 11 34 34 13 21 21 9 15 16 15 16 16 19 27 40 27 40 40 22 36 36 19 24 25 24 25 25 28 31 41 31 41 41 26 30 31 31 33 34 34 36 37 37 39 41 41 38 95.8039 103.1485 104.7329 105.1545 112.3611 92.0355 103.9502 98.8009 92.9607 102.1486 108.7535 143.0862 104.6761 111.1968 109.402 105.1007 110.7825 89.6973 108.9739 117.83 111.6924 98.6408 113.3642 105.8224 105.3428 143.4344 102.5488 100.9717 104.4755 94.829 103.8594 103.1892 97.6472 86.4764 123.1677 119.8914 118.8446 98.0446 106.5779 106.2457 100.3339 102.2784 124.3087 127.0183 92.2501 160.6646 102.9723 99.4795 103.7811 97.9256 106.9809 103.2891 106.6815 107.7266 104.8656 97.5772 98.8156 103.8047 160.7597 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 6 4 6 10 6 14 4 17 12 23 6 26 10 20 1 1 10 6 4 6 10 6 14 4 17 12 23 6 26 10 20 1 1 2 7 8 9 11 13 15 18 19 21 25 30 31 34 36 39 40 2 7 8 9 11 13 15 18 19 21 25 30 31 34 36 39 40 14 38 32 14 23 12 35 17 23 20 29 29 29 32 35 38 17 14 38 32 14 23 12 35 17 23 20 29 29 29 32 35 38 17 1 2 1 1 1 20 1 2 3 2 1 4 3 1 1 9 2 1 2 1 1 1 20 1 2 3 2 1 4 3 1 1 9 2 -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 -2 181.0536 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.7735 171.9656 173.3469 176.4928 169.101 176.9382 165.8041 170.2566 169.307 170.6138 172.9559 177.2289 178.1489 178.8023 176.1768 183.5594 175.4517 177.4263 175.8865 173.992 179.4909 182.8351 175.7449 179.4969 179.0927 174.7083 176.4077 187.4797 192.3122 178.555 182.245 187.0491 176.8093 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 39 39 39 42 42 42 40 40 42 42 5 5 5 8 8 8 5 5 18 18 7 7 9 9 30 30 7 7 7 13 13 13 30 30 30 7 7 9 9 13 13 9 9 13 13 30 30 11 11 11 34 34 34 2 2 2 34 34 34 2 2 11 11 3 3 13 13 2 2 9 9 16 16 18 18 18 27 27 27 40 40 40 18 19 40 21 21 22 22 11 11 19 19 24 24 28 31 41 27 27 28 28 41 41 27 28 31 7 39 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 38 38 17 17 17 17 17 17 38 38 38 38 17 17 17 17 17 17 32 32 32 32 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 38 38 38 38 38 38 14 14 14 14 14 14 23 23 23 23 23 23 32 32 32 32 20 20 20 20 35 35 35 35 35 35 23 23 23 23 23 23 23 23 23 27 27 27 35 35 35 35 29 29 29 29 29 29 27 27 27 29 29 29 29 29 29 41 41 41 41 41 18 19 27 18 19 27 7 41 7 41 19 27 40 19 27 40 33 34 33 34 3 21 3 21 3 21 2 15 16 2 15 16 2 15 16 25 31 25 31 25 31 39 41 39 41 39 41 9 15 16 9 15 16 19 24 25 19 24 25 8 33 8 33 22 36 22 36 36 37 36 37 36 37 11 24 25 11 24 25 11 24 25 26 26 26 15 37 15 37 30 31 30 31 30 31 17 17 17 25 30 25 30 25 30 38 38 38 26 26 157.0575 -92.5321 9.8017 -98.1349 12.2754 114.6092 86.5436 -13.3053 -19.3501 -119.199 178.4529 38.5437 -75.4611 -76.019 144.0718 30.0669 55.5821 161.1519 -56.717 48.8528 86.4756 -23.0393 -168.1481 82.337 -17.5805 -127.0953 -80.6546 41.6247 152.1866 178.5197 -59.201 51.3609 16.0051 138.2844 -111.1537 95.4497 -6.028 -9.1455 -110.6233 -159.8706 98.6517 17.0435 122.0555 122.4351 -132.5529 -92.4884 12.5236 -8.8596 -119.7904 116.2319 108.6709 -2.2598 -126.2375 94.459 -143.5567 -2.1527 -23.6593 98.325 -120.2709 -129.8034 -27.3269 -14.9738 87.5026 -73.1382 -172.2807 31.3939 -67.7486 123.73 12.4483 8.7593 -102.5224 -108.1316 140.5868 72.4444 -54.7371 -167.8483 -131.7669 101.0516 -12.0596 -35.5954 -162.7769 84.1119 -178.6571 45.7996 -59.978 43.7831 157.3949 -62.2075 51.4043 -4.8238 100.7654 -91.9044 13.6848 145.8602 -108.5507 -165.5904 -35.0558 59.5631 -4.401 99.5078 113.1971 -142.8941 -106.7729 -2.8641 -35.0607 -156.5738 66.025 -66.6738 33.4348 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00046 0.00068 0.00079 0.00081 0.00096 0.00124 0.00126 0.00154 0.00158 0.00170 0.00205 0.00241 0.00255 0.00271 0.00273 0.00322 0.00338 0.00370 0.00397 0.00413 0.00459 0.00470 0.00548 0.00574 0.00591 0.00616 0.00654 0.00671 0.00717 0.00730 0.00742 0.00777 0.00806 0.00814 0.00840 0.00876 0.00914 0.00928 0.00946 0.00961 0.00976 0.01043 0.01067 0.01098 0.01158 0.01171 0.01215 0.01239 0.01246 0.01259 0.01269 0.01314 0.01330 0.01400 0.01429 0.01481 0.01529 0.01562 0.01614 0.01713 0.01726 0.01732 0.01792 0.01868 0.01906 0.01966 0.02039 0.02052 0.02078 0.02138 0.02291 0.03039 0.03307 0.03791 0.03809 0.03895 0.04106 0.04281 0.04502 0.04598 0.04701 0.05053 0.05463 0.05586 0.06157 0.06454 0.06780 0.07055 0.07648 0.09629 0.26906 0.34720 0.37215 0.38379 0.41507 0.42158 0.43100 0.43216 0.43551 0.43803 0.44036 0.44893 0.45555 0.45931 0.46098 0.46273 0.46760 0.46958 0.47098 0.47178 0.49727 0.51451 0.52506 0.52565 0.52617 0.52683 0.52796 0.52799 0.52969 Angle between quadratic step and forces= 70.09 degrees. 1 2 3 0.00188463 0.00000288 0.00000000 0.00000194 0.00000079 0.00000079 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 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 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 3.37662 1.86383 1.82576 1.85110 3.44099 1.82372 1.82372 1.86088 3.43625 1.85896 1.85630 3.39031 3.44013 3.44303 3.39467 3.41413 1.84817 3.33361 3.44310 1.85959 3.49947 1.86858 1.82465 3.29201 1.85428 1.85569 3.44787 3.35987 3.38598 1.85125 1.84220 3.36974 1.82324 1.87087 3.27886 1.85215 1.82349 3.52299 3.53460 1.85468 1.84822 1.82827 1.86558 1.86391 1.82456 1.85959 1.84715 1.67209 1.80028 1.82793 1.83529 1.96107 1.60632 1.81427 1.72440 1.62247 1.78283 1.89811 2.49733 1.82694 1.94075 1.90942 1.83435 1.93352 1.56551 1.90195 2.05652 1.94940 1.72161 1.97858 1.84695 1.83858 2.50340 1.78981 1.76229 1.82344 1.65508 1.81269 1.80099 1.70426 1.50930 2.14968 2.09250 2.07423 1.71120 1.86014 1.85434 1.75116 1.78509 2.16960 2.21689 1.61007 2.80413 1.79721 1.73625 1.81132 1.70912 1.86717 1.80274 1.86194 1.88018 1.83025 1.70304 1.72466 1.81173 2.80579 3.15998 3.08528 3.00137 3.02547 3.08038 2.95137 3.08815 2.89383 2.97154 2.95496 2.97777 3.01865 3.09323 3.10929 3.12069 3.07487 3.20372 3.06221 3.09667 3.06980 3.03673 3.13271 3.19108 3.06733 3.13281 3.12576 3.04924 3.07890 3.27214 3.35648 3.11637 3.18077 3.26462 3.08591 2.74117 -1.61499 0.17107 -1.71278 0.21425 2.00031 1.51047 -0.23222 -0.33772 -2.08042 3.11459 0.67271 -1.31705 -1.32678 2.51453 0.52477 0.97009 2.81263 -0.98990 0.85264 1.50928 -0.40211 -2.93474 1.43705 -0.30684 -2.21823 -1.40769 0.72649 2.65616 3.11576 -1.03325 0.89642 0.27934 2.41352 -1.94000 1.66591 -0.10521 -0.15962 -1.93074 -2.79027 1.72180 0.29747 2.13027 2.13690 -2.31349 -1.61423 0.21858 -0.15463 -2.09074 2.02863 1.89667 -0.03944 -2.20326 1.64862 -2.50554 -0.03757 -0.41293 1.71610 -2.09912 -2.26550 -0.47694 -0.26134 1.52721 -1.27650 -3.00687 0.54793 -1.18244 2.15950 0.21726 0.15288 -1.78935 -1.88725 2.45370 1.26439 -0.95534 -2.92951 -2.29977 1.76368 -0.21048 -0.62126 -2.84099 1.46803 -3.11815 0.79935 -1.04681 0.76416 2.74706 -1.08573 0.89717 -0.08419 1.75869 -1.60403 0.23884 2.54574 -1.89457 -2.89010 -0.61184 1.03957 -0.07681 1.73674 1.97566 -2.49397 -1.86354 -0.04999 -0.61192 -2.73273 1.15235 -1.16368 0.58355 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 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-0.00038 0.00119 0.00002 0.00002 -0.00054 -0.00002 -0.00003 0.00016 0.00002 -0.00002 0.00038 -0.00104 0.00006 -0.00006 -0.00005 -0.00004 0.00005 -0.00003 -0.00000 0.00006 -0.00033 0.00139 0.00009 0.00005 0.00020 -0.00053 0.00012 -0.00034 0.00071 0.00062 0.00259 -0.00343 0.00027 0.00098 0.00008 0.00007 -0.00176 -0.00040 -0.00355 0.00188 0.00074 -0.00004 0.00092 0.00014 -0.00014 -0.00131 0.00084 -0.00058 0.00066 0.00147 -0.00003 -0.00059 -0.00052 -0.00156 0.00131 -0.00049 -0.00005 0.00036 -0.00007 0.00008 0.00080 -0.00110 0.00219 -0.00244 0.00059 -0.00035 -0.00111 -0.00027 -0.00007 0.00057 0.00037 0.00011 0.00084 -0.00024 0.00006 -0.00126 -0.00075 0.00010 0.00159 0.00039 0.00081 0.00025 -0.00019 0.00084 0.00034 0.00014 -0.00050 0.00016 0.00075 -0.00010 -0.00005 -0.00040 0.00003 -0.00005 0.00020 0.00052 0.00147 -0.00034 0.00024 -0.00063 -0.00053 0.00023 -0.00047 0.00002 -0.00037 -0.00023 0.00014 -0.00054 0.00095 0.00018 0.00010 0.00012 -0.00078 -0.00040 0.00013 -0.00004 0.00084 0.00138 0.00120 -0.00060 0.00040 -0.00078 0.00022 0.00001 0.00492 0.00080 -0.00024 0.00466 0.00055 -0.00130 -0.00090 -0.00140 -0.00100 -0.00191 0.00002 -0.00174 0.00019 -0.00123 0.00069 -0.00144 -0.00062 -0.00033 -0.00112 -0.00031 -0.00001 -0.00012 0.00070 0.00099 0.00002 0.00050 -0.00060 -0.00013 -0.00061 -0.00013 0.00054 0.00033 0.00124 0.00103 -0.00235 -0.00256 0.00068 0.00203 -0.00000 0.00180 0.00315 0.00112 -0.00032 -0.00113 0.00004 -0.00192 -0.00273 -0.00156 0.00065 0.00140 0.00158 0.00233 -0.00004 0.00051 -0.00011 0.00044 -0.00334 -0.00366 0.00038 0.00006 -0.00053 -0.00085 0.00253 0.00202 0.00194 -0.00037 -0.00088 -0.00096 0.00114 0.00063 0.00054 -0.00179 0.00195 0.00102 -0.00051 -0.00042 -0.00022 -0.00013 0.00021 -0.00013 0.00181 0.00146 0.00170 0.00136 -0.00484 -0.00185 -0.00127 -0.00040 -0.00173 0.00173 0.00041 0.00065 -0.00067 -0.00058 0.00218 0.00029 0.00179 0.00028 -0.00046 -0.00001 -0.00004 -0.00001 -0.00078 -0.00003 -0.00003 -0.00001 -0.00012 0.00000 -0.00003 -0.00005 -0.00157 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0.00028 3.37616 1.86382 1.82572 1.85109 3.44021 1.82368 1.82369 1.86087 3.43614 1.85896 1.85627 3.39026 3.43856 3.44317 3.39414 3.41395 1.84815 3.33366 3.44305 1.85955 3.49926 1.86857 1.82461 3.29160 1.85430 1.85559 3.44744 3.35950 3.38718 1.85127 1.84222 3.36920 1.82322 1.87083 3.27902 1.85217 1.82346 3.52337 3.53356 1.85475 1.84816 1.82822 1.86554 1.86396 1.82453 1.85959 1.84721 1.67177 1.80167 1.82802 1.83535 1.96127 1.60579 1.81440 1.72406 1.62318 1.78345 1.90069 2.49390 1.82722 1.94173 1.90950 1.83442 1.93176 1.56512 1.89840 2.05840 1.95014 1.72157 1.97950 1.84709 1.83843 2.50209 1.79066 1.76170 1.82410 1.65655 1.81266 1.80040 1.70375 1.50773 2.15099 2.09201 2.07418 1.71156 1.86007 1.85441 1.75196 1.78399 2.17178 2.21445 1.61066 2.80378 1.79609 1.73597 1.81126 1.70969 1.86754 1.80285 1.86278 1.87994 1.83031 1.70179 1.72391 1.81184 2.80738 3.16036 3.08609 3.00161 3.02529 3.08122 2.95171 3.08830 2.89333 2.97170 2.95572 2.97767 3.01860 3.09282 3.10932 3.12064 3.07506 3.20424 3.06368 3.09633 3.07004 3.03611 3.13217 3.19130 3.06685 3.13283 3.12538 3.04900 3.07904 3.27160 3.35743 3.11656 3.18088 3.26474 3.08513 2.74077 -1.61486 0.17103 -1.71194 0.21563 2.00151 1.50987 -0.23183 -0.33850 -2.08020 3.11461 0.67763 -1.31624 -1.32702 2.51919 0.52532 0.96879 2.81173 -0.99130 0.85164 1.50738 -0.40209 -2.93648 1.43724 -0.30807 -2.21754 -1.40913 0.72586 2.65583 3.11464 -1.03356 0.89641 0.27922 2.41422 -1.93901 1.66593 -0.10471 -0.16022 -1.93087 -2.79087 1.72167 0.29800 2.13060 2.13814 -2.31245 -1.61658 0.21602 -0.15395 -2.08871 2.02863 1.89846 -0.03629 -2.20214 1.64829 -2.50667 -0.03753 -0.41486 1.71337 -2.10068 -2.26485 -0.47554 -0.25976 1.52954 -1.27654 -3.00636 0.54782 -1.18200 2.15615 0.21360 0.15326 -1.78929 -1.88778 2.45286 1.26693 -0.95332 -2.92756 -2.30014 1.76280 -0.21144 -0.62012 -2.84037 1.46857 -3.11994 0.80130 -1.04579 0.76365 2.74664 -1.08594 0.89705 -0.08398 1.75856 -1.60223 0.24031 2.54744 -1.89321 -2.89494 -0.61369 1.03830 -0.07722 1.73501 1.97740 -2.49356 -1.86289 -0.05066 -0.61250 -2.73055 1.15264 -1.16189 0.58383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.008460 0.001885 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.613800e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1280.6561247677 42 42 42 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) -0.0458042296 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.254021 0.000000 6.548804 6.648516 0.000000 4.176489 5.072736 10.281048 0.000000 4.435816 5.785997 10.743006 0.965070 0.000000 4.063358 3.802063 3.217169 7.273207 7.850727 0.000000 3.436027 3.985564 3.436507 6.869282 7.353517 0.983720 0.000000 3.678139 4.364162 9.878834 0.984734 1.548528 6.897954 6.532451 0.000000 3.720289 2.952797 3.762072 6.923732 7.529648 0.982313 1.548729 6.439174 0.000000 3.526111 0.979558 7.510697 4.405431 5.191147 4.523113 4.664503 3.718305 3.762045 0.000000 3.601974 1.549671 7.376211 4.228257 5.080883 4.237273 4.388174 3.730731 3.633621 0.978011 0.000000 5.918443 5.873452 0.965069 9.714829 10.184282 2.765891 3.026027 9.244439 3.101064 6.773727 6.731477 0.000000 5.257998 5.106088 1.547427 8.887210 9.398217 1.794076 2.174045 8.447971 2.219327 5.963974 5.845344 0.984052 0.000000 3.531961 1.820896 5.082524 6.540814 7.147022 2.781506 3.086533 5.847646 1.806678 2.798374 3.149145 4.227888 3.590594 0.000000 3.232404 2.444291 4.957531 6.687681 7.180690 3.043867 3.107056 5.962870 2.186008 3.391524 3.821557 4.057161 3.566013 0.988812 0.000000 4.468348 2.355356 5.213241 7.325021 7.959455 3.312818 3.793088 6.595101 2.362204 3.281609 3.709222 4.329893 3.808179 0.965561 1.559070 0.000000 2.762096 4.051836 7.829166 2.780079 3.309671 4.863644 4.400192 2.906326 4.771869 3.762356 3.210523 7.396072 6.525236 5.039655 5.237436 5.936491 0.000000 3.139704 4.382370 8.730186 1.818387 2.360751 5.747252 5.294622 2.098436 5.561649 3.925884 3.485830 8.253252 7.396951 5.585270 5.760482 6.456631 0.981244 0.000000 3.168505 3.564534 7.681435 3.109591 3.837288 4.564314 4.293379 3.148382 4.420328 3.198136 2.475667 7.236320 6.314217 4.684520 5.060934 5.511451 0.981989 1.561105 0.000000 4.349152 5.701505 3.307281 8.492745 8.725251 3.535852 2.989713 8.015848 3.677109 6.536405 6.629483 2.817616 2.912492 4.317804 3.635794 4.815050 6.450100 7.173139 6.652735 0.000000 4.875044 5.722591 2.372533 8.953495 9.272660 3.126419 2.815334 8.472523 3.344037 6.604746 6.657429 1.851840 2.092467 4.179585 3.639173 4.547666 6.784408 7.568341 6.858752 0.979641 0.000000 3.767298 5.404497 3.496951 7.812053 8.045720 3.110063 2.364773 7.415985 3.378829 6.160613 6.140885 3.103681 2.922106 4.236017 3.664728 4.881820 5.641020 6.399993 5.884187 0.974848 1.538684 0.000000 4.277087 3.180578 7.428856 4.424248 5.297269 4.244345 4.372072 4.322974 4.030739 2.798807 1.822012 6.986523 6.016376 4.326634 5.010905 4.939314 2.764531 3.251685 1.791785 7.092671 7.060482 6.428712 0.000000 5.182829 3.944369 8.191354 4.697404 5.606545 5.060858 5.246753 4.714802 4.884079 3.434864 2.484768 7.791079 6.813960 5.171026 5.907758 5.702163 3.373346 3.715531 2.410266 8.029511 7.966343 7.356351 0.964816 0.000000 4.379088 3.524836 6.687921 5.141891 5.950628 3.587309 3.755089 5.070354 3.569251 3.398088 2.469366 6.335242 5.352477 4.270801 4.944026 4.890155 3.018876 3.724313 2.164976 6.634849 6.524987 5.944275 0.990019 1.567187 0.000000 3.909386 5.503680 6.381746 5.456359 5.809297 4.064151 3.446609 5.638500 4.543205 5.607749 4.944301 6.270712 5.460238 5.692457 5.817373 6.569448 2.768456 3.652411 3.036467 5.595825 5.794499 4.641788 3.961663 4.551423 3.430548 0.000000 3.396117 5.045181 6.963213 4.477445 4.842797 4.358713 3.759077 4.686778 4.640713 5.021173 4.373181 6.732781 5.890919 5.508615 5.648001 6.417986 1.824535 2.677245 2.230521 5.891371 6.167239 4.961708 3.481144 4.078723 3.182812 0.980117 0.000000 4.699684 6.431171 7.037191 5.837869 6.105515 4.941046 4.317321 6.154488 5.477552 6.480241 5.786517 7.016652 6.245925 6.656824 6.764517 7.533098 3.337399 4.099385 3.687757 6.294051 6.518820 5.324226 4.669935 5.136895 4.156717 0.964947 1.555931 0.000000 4.794580 4.519889 5.483298 6.414208 7.099889 2.792051 2.952429 6.377921 3.246695 4.705382 3.908949 5.339609 4.381774 4.602739 5.147962 5.213236 3.843064 4.749227 3.305694 5.918923 5.688131 5.191257 2.715451 3.199656 1.735097 2.827781 3.110641 3.509046 0.000000 4.442025 4.087798 4.610689 6.669340 7.333182 1.820436 2.113454 6.499539 2.329968 4.467835 3.820052 4.398067 3.428600 3.841921 4.348416 4.429140 4.101633 5.028255 3.623388 5.088986 4.794801 4.438909 3.071666 3.724092 2.176777 3.135544 3.444094 3.937423 0.981455 0.000000 4.430417 4.821668 5.679052 6.043816 6.636781 3.077557 2.914387 6.091632 3.596323 4.976937 4.195631 5.566354 4.642745 4.942885 5.341285 5.670949 3.336622 4.282145 3.018570 5.729859 5.634277 4.900289 2.987599 3.524553 2.127460 1.864284 2.256486 2.536655 0.978036 1.541794 0.000000 3.122371 3.225035 9.104497 2.773594 3.197519 6.276728 6.004464 1.796383 5.622660 2.750759 3.215170 8.353482 7.639032 4.619373 4.653124 5.265875 3.631473 3.217975 3.704200 7.163564 7.588768 6.744571 4.492553 5.073345 5.190806 6.118103 5.287412 6.827001 6.440892 6.304533 6.314153 0.000000 2.358238 3.320613 8.582372 3.034880 3.286484 5.904610 5.512763 2.154598 5.303608 3.098546 3.525242 7.842899 7.175706 4.402821 4.260484 5.137646 3.442421 3.151684 3.704964 6.410208 6.915523 5.990009 4.710801 5.411473 5.264170 5.700039 4.917802 6.410791 6.298251 6.089314 6.077670 0.967481 0.000000 3.015641 2.306746 8.483355 3.174807 3.797398 5.570329 5.418914 2.288551 4.874572 1.764069 2.283572 7.730860 6.977839 3.858271 4.055167 4.477011 3.435113 3.225673 3.272644 6.842106 7.152511 6.428860 3.737252 4.348035 4.434652 5.799026 5.028566 6.579532 5.731819 5.567533 5.724680 0.987221 1.532880 0.000000 3.323417 3.927608 5.113838 7.229643 7.514759 3.986019 3.698523 6.506073 3.415911 4.768084 5.230371 4.243500 4.049398 2.728291 1.742055 3.167718 5.891749 6.363093 5.989973 2.768948 3.133228 3.047239 6.351638 7.294427 6.257801 6.279667 6.154565 7.146933 6.270020 5.462689 6.246785 5.195608 4.543372 4.896051 0.000000 3.489641 4.465287 4.369678 7.601289 7.866136 3.621216 3.223325 6.967831 3.278320 5.320794 5.635679 3.573294 3.458452 3.133208 2.234742 3.620377 5.968539 6.545683 6.112241 1.783192 2.221855 2.143071 6.515489 7.471932 6.281208 5.916667 5.933888 6.743344 6.028304 5.191303 5.945051 5.833081 5.124156 5.523393 0.986339 0.000000 2.717690 3.941577 5.825973 6.562388 6.762112 4.414948 3.973385 5.843056 3.872570 4.649744 5.123846 5.007811 4.734504 3.154654 2.234103 3.744724 5.430374 5.804271 5.651832 3.163049 3.729336 3.249681 6.257193 7.201750 6.253421 6.052587 5.820554 6.882469 6.395025 5.684869 6.257043 4.583760 3.835728 4.440475 0.965516 1.547169 0.000000 2.764723 4.781007 4.521212 6.332880 6.600038 2.804084 1.821971 6.097876 3.168545 5.314269 5.071446 4.211081 3.614663 4.199160 3.911529 5.055067 3.935829 4.758817 4.244878 2.827765 3.199711 1.879304 5.017082 5.908198 4.539748 2.811813 3.086478 3.540970 3.877693 3.374792 3.362013 5.805946 5.114557 5.496112 3.841748 3.270223 3.735419 0.000000 1.786832 4.135275 5.163191 5.544237 5.800760 3.076052 2.181920 5.232754 3.145823 4.618572 4.473193 4.700452 4.072963 3.771846 3.439660 4.691428 3.373505 4.097607 3.740709 3.127775 3.611159 2.309813 4.662583 5.588014 4.370138 3.029840 2.983572 3.823057 4.097346 3.626493 3.620250 4.863017 4.142833 4.610132 3.376053 3.025999 3.090650 0.984053 0.000000 0.986298 3.265311 6.927327 3.469824 3.829077 4.171433 3.591417 3.119635 3.908183 3.315752 3.166006 6.363557 5.602151 3.895341 3.825917 4.842067 1.777969 2.209553 2.235694 5.050226 5.494913 4.358278 3.550239 4.405839 3.712059 3.327645 2.652596 4.094155 4.290236 4.127604 3.874483 2.988282 2.417292 2.830050 4.208058 4.342820 3.673102 2.988937 2.126496 0.000000 3.088901 5.065378 5.022582 6.068074 6.351398 3.097106 2.195655 5.977715 3.579494 5.462118 5.057799 4.829049 4.146641 4.740884 4.610124 5.617992 3.491928 4.371455 3.821228 3.750502 4.039720 2.786236 4.671395 5.488466 4.137166 1.870428 2.288854 2.569617 3.387805 3.112908 2.692187 5.961701 5.341009 5.649942 4.737098 4.223789 4.581833 0.977472 1.543648 3.001062 0.000000 0.966152 2.392806 6.277611 4.496159 4.889685 3.704741 3.275426 3.857942 3.158501 2.812059 3.045600 5.558336 4.887136 2.644021 2.399112 3.557406 3.181638 3.567954 3.312391 4.299947 4.695692 3.855750 4.039099 4.965119 4.180422 4.406806 3.935457 5.280335 4.706783 4.247160 4.539137 2.924057 2.307825 2.587800 2.824293 3.172050 2.374833 3.119878 2.216218 1.546257 3.548005 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6434,-1.036,-1.3075;-.7353,-1.4333,1.9209;5.2805,1.0451,.5534;-4.7695,-.4674,-.999;-5.0296,-.7255,-1.8918;2.0927,.9232,.9697;1.8919,.874,.008;-4.2568,-1.2319,-.6491;1.7268,.0864,1.3312;-1.6972,-1.298,2.0472;-1.8161,-.3275,2.0237;4.764,.2485,.7267;3.8501,.5686,.9017;1.0726,-1.5481,1.7368;1.4268,-2.0469,.9599;1.4861,-1.9439,2.5144;-2.426,1.0183,-.8267;-3.301,.605,-.9891;-2.3888,1.1758,.1419;3.6906,-.8655,-1.6282;4.1828,-.5151,-.8571;2.9981,-.1978,-1.7864;-2.0182,1.4767,1.8689;-2.645,1.9849,2.3978;-1.2234,2.053,1.7417;-.4788,2.8648,-1.5072;-1.2751,2.2985,-1.4312;-.7232,3.5983,-2.0846;.1813,2.9402,1.2414;.887,2.2582,1.2493;-.0267,3.0493,.292;-3.1051,-2.4552,-.0132;-2.4633,-2.4228,-.7365;-2.6223,-2.0337,.7376;2.0584,-2.7878,-.4847;2.6491,-2.1218,-.9094;1.3251,-2.8986,-1.103;1.3945,.7811,-1.7423;.7096,.0811,-1.6456;-1.3037,-.3332,-1.1006;.8767,1.6084,-1.795;-.4083,-1.4126,-.4494; 0.4181467 0.2358142 0.2076737 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= 476 RedAO= T EigKep= 1.22D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 482 481 481 482 482 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74058214439 -1070.74058214 1 1.067066698135e+03 -5.090446741835e+03 1.672015919588e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12853 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340198. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.25D+01 1.34D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 2.06D+00 1.36D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.00D-02 1.27D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.01D-05 6.20D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 1.03D-07 2.25D-05. 69 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.25D-10 6.90D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 8.93D-14 2.10D-08. 3 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 9.90D-17 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.69D-14 Solved reduced A of dimension 707 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.756 1.414 155.440 1.186 -0.405 153.051 149.463 0.728 144.054 1.680 -1.013 143.045 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14945.500S Tue Nov 5 06:36:00 2024 -19.13213 -19.13026 -19.12841 -19.12433 -19.12403 -19.12290 -19.12204 -19.11957 -19.11945 -19.11917 -19.11836 -19.11620 -19.11510 -19.11228 -1.03055 -1.02506 -1.02053 -1.01874 -1.01614 -1.01338 -1.01261 -1.00783 -1.00600 -1.00222 -0.99672 -0.99592 -0.99258 -0.98995 -0.55020 -0.54140 -0.53918 -0.53553 -0.53452 -0.53112 -0.52963 -0.52887 -0.52717 -0.52525 -0.52410 -0.52196 -0.51836 -0.51511 -0.44167 -0.43734 -0.42743 -0.42027 -0.41630 -0.41330 -0.40359 -0.40044 -0.39584 -0.39316 -0.38990 -0.38499 -0.37742 -0.36750 -0.33136 -0.32976 -0.32940 -0.32708 -0.32601 -0.32272 -0.32206 -0.32100 -0.31896 -0.31811 -0.31772 -0.31646 -0.31435 -0.31278 -0.00295 0.02704 0.03324 0.04422 0.05098 0.06480 0.07331 0.08245 0.08428 0.08946 0.10394 0.10907 0.11269 0.11520 0.12049 0.12786 0.12934 0.13278 0.14420 0.14568 0.14719 0.15374 0.16085 0.16394 0.16811 0.17180 0.17520 0.17811 0.18015 0.18248 0.18709 0.19097 0.19692 0.20372 0.20459 0.21181 0.21658 0.21886 0.22403 0.22915 0.23394 0.23560 0.23950 0.24115 0.24656 0.24965 0.25583 0.26062 0.26498 0.26599 0.27099 0.27347 0.27658 0.27848 0.27980 0.28455 0.28682 0.29046 0.29106 0.29643 0.30069 0.30428 0.31158 0.31591 0.32067 0.32571 0.33422 0.35028 0.36236 0.37032 0.37725 0.38892 0.41349 0.42053 0.42785 0.44760 0.45535 0.46891 0.48087 0.49635 0.49929 0.50381 0.51111 0.51524 0.52164 0.52675 0.54112 0.55058 0.55886 0.56418 0.57269 0.57534 0.57837 0.58353 0.58799 0.59981 0.60313 0.60592 0.61812 0.62276 0.63081 0.64150 0.64787 0.65901 0.66976 0.67577 0.68710 0.69440 0.70103 0.72351 0.73368 0.74452 0.93190 0.94171 0.95063 0.95105 0.96346 0.97962 0.98261 0.98701 0.99448 0.99666 1.00068 1.00833 1.01744 1.01975 1.02346 1.03212 1.03979 1.04611 1.05005 1.05747 1.06405 1.06468 1.06937 1.07680 1.08297 1.08619 1.09171 1.09768 1.10259 1.11143 1.11396 1.12062 1.12531 1.13075 1.13735 1.14559 1.15543 1.16388 1.17317 1.19113 1.20416 1.21283 1.24229 1.24375 1.26466 1.26687 1.27614 1.28261 1.28525 1.28805 1.29239 1.30887 1.32175 1.32405 1.32842 1.33615 1.34774 1.36220 1.36706 1.37132 1.38070 1.39080 1.39332 1.40281 1.40918 1.41672 1.42640 1.43602 1.44260 1.45069 1.45515 1.47121 1.47402 1.48905 1.49195 1.49648 1.50060 1.52847 1.53824 1.54679 1.56091 1.57859 1.58808 1.59805 1.59933 1.60399 1.61663 1.62229 1.63852 1.64499 1.65091 1.65787 1.66665 1.68139 1.68433 1.70892 1.71259 1.72079 1.72879 1.74348 1.75575 1.76077 1.77793 1.78733 1.79355 1.80208 1.80588 1.81417 1.82451 1.84724 1.86348 1.89112 2.02893 2.03258 2.03508 2.04812 2.05087 2.05946 2.08108 2.13754 2.18456 2.21431 2.25071 2.26380 2.27495 2.30317 2.30768 2.32639 2.33150 2.34677 2.35879 2.36524 2.37652 2.40178 2.43330 2.43867 2.44779 2.47338 2.50012 2.53234 2.55353 2.57339 2.58582 2.59373 2.60863 2.63095 2.65450 2.68414 2.69234 2.69976 2.70983 2.71946 2.72185 2.73537 2.74626 2.75211 2.77772 2.78082 2.78825 2.80985 2.81756 2.83143 2.83646 2.84665 2.85560 2.87150 2.90462 2.91585 3.07144 3.07567 3.07782 3.08463 3.08868 3.09284 3.09581 3.10018 3.10667 3.11059 3.11534 3.11712 3.12633 3.13239 3.13573 3.13714 3.14204 3.14968 3.15595 3.15974 3.16199 3.16683 3.17094 3.17662 3.18731 3.19759 3.20755 3.21252 3.29180 3.29994 3.30983 3.31422 3.32273 3.32446 3.32735 3.34657 3.35129 3.35945 3.36486 3.37584 3.38984 3.39824 3.68681 3.70693 3.70926 3.71093 3.71273 3.71553 3.72706 3.73345 3.74514 3.75830 3.76134 3.76816 3.79098 3.80379 3.90388 3.91014 3.91373 3.91795 3.92109 3.93053 3.93121 3.94380 3.94778 3.95804 3.96071 3.98303 3.99763 4.00083 5.01076 5.01257 5.01378 5.01861 5.02377 5.03383 5.03956 5.04327 5.05470 5.08430 5.08797 5.11256 5.13636 5.24177 5.35737 5.36651 5.39015 5.40400 5.42042 5.42805 5.43796 5.44528 5.46087 5.47776 5.48323 5.50660 5.53483 5.56271 5.64572 5.66273 5.66755 5.67242 5.67562 5.68586 5.69624 5.70217 5.71542 5.72315 5.73667 5.76519 5.78670 5.80259 49.87205 49.87514 49.90170 49.90749 49.91364 49.92520 49.93130 49.93781 49.94614 49.95243 49.95714 49.96287 49.96815 49.98400 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 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 H H -0.691677 0.397834 0.320857 -0.750227 0.320475 -0.790753 0.395315 0.415492 0.419204 -0.811314 0.412432 -0.741980 0.395944 -0.773942 0.431918 0.337480 -0.867413 0.457143 0.418508 -0.745385 0.386908 0.364405 -0.802886 0.348419 0.425390 -0.727148 0.373926 0.364404 -0.751836 0.386738 0.368201 -0.721349 0.307956 0.415041 -0.717162 0.408973 0.308177 -0.819888 0.392829 0.430463 0.414164 0.294365 -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 O O O O O O O O O O O O O O 0.033152 -0.014260 0.023765 -0.001048 -0.025179 -0.004544 0.008238 0.005928 -0.029077 0.011182 0.003103 0.001648 -0.000013 -0.012895 -0.00000 -1.08405695e+00 1.91947753e+00 -6.74013056e-01 1.61755830e+02 1.41424390e+00 1.55440243e+02 1.18578286e+00 -4.05377137e-01 1.53050952e+02 -6.5605 -0.0009 0.0002 0.0005 7.6101 9.8278 28.5237 34.7413 41.1121 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4259 34.6090 41.0389 44.5176 47.6301 56.6365 56.9803 61.9392 67.1018 74.6348 81.3570 83.5091 89.6818 96.6887 105.9265 113.6520 138.0163 149.0987 151.4552 167.4692 182.5176 182.7665 189.9646 200.4502 202.8336 204.5845 210.7581 219.7033 226.9370 228.6725 233.9241 238.1815 242.9175 245.8117 250.6226 251.6290 267.9907 269.9025 274.6402 278.1020 309.6919 339.2808 343.2136 393.2166 394.9459 412.6680 458.6585 462.3456 466.8844 474.0800 489.4352 517.4095 526.2866 546.0013 558.9768 574.2229 581.9147 600.7027 613.3433 615.3600 630.5035 636.5614 663.2856 665.8501 691.6087 701.5296 706.5766 716.6062 738.9829 761.0463 773.7975 784.9887 794.6199 810.5829 860.8294 864.3579 875.4228 881.7285 1598.4202 1606.5164 1614.8403 1618.7282 1620.4642 1635.5800 1642.1507 1648.0655 1650.1776 1655.1824 1655.5187 1657.3651 1669.3858 1672.5502 3270.8751 3293.3144 3331.3741 3341.8940 3372.6139 3376.9807 3400.6131 3411.7202 3437.9865 3444.3827 3461.1337 3478.9969 3499.7273 3513.0091 3513.4162 3517.1968 3547.2094 3552.4078 3573.8019 3624.7335 3782.0654 3821.4487 3823.7184 3827.6078 3828.6532 3829.8368 3834.2240 3835.8394 5.9380 5.6320 5.7006 6.1705 5.4801 5.8565 6.5019 6.4055 6.0055 6.2707 6.7612 6.2341 6.0111 7.0373 6.9213 6.4020 5.4728 5.9920 6.6619 4.2160 4.5660 2.8904 4.9089 6.1294 4.7804 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF157/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 14H2O CONF157 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 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 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 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 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 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 490 A 476 A 476 728 490 70 70 1280.6561247677 42 42 42 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) -0.0458042296 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.254021 0.000000 6.548804 6.648516 0.000000 4.176489 5.072736 10.281048 0.000000 4.435816 5.785997 10.743006 0.965070 0.000000 4.063358 3.802063 3.217169 7.273207 7.850727 0.000000 3.436027 3.985564 3.436507 6.869282 7.353517 0.983720 0.000000 3.678139 4.364162 9.878834 0.984734 1.548528 6.897954 6.532451 0.000000 3.720289 2.952797 3.762072 6.923732 7.529648 0.982313 1.548729 6.439174 0.000000 3.526111 0.979558 7.510697 4.405431 5.191147 4.523113 4.664503 3.718305 3.762045 0.000000 3.601974 1.549671 7.376211 4.228257 5.080883 4.237273 4.388174 3.730731 3.633621 0.978011 0.000000 5.918443 5.873452 0.965069 9.714829 10.184282 2.765891 3.026027 9.244439 3.101064 6.773727 6.731477 0.000000 5.257998 5.106088 1.547427 8.887210 9.398217 1.794076 2.174045 8.447971 2.219327 5.963974 5.845344 0.984052 0.000000 3.531961 1.820896 5.082524 6.540814 7.147022 2.781506 3.086533 5.847646 1.806678 2.798374 3.149145 4.227888 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9.272660 3.126419 2.815334 8.472523 3.344037 6.604746 6.657429 1.851840 2.092467 4.179585 3.639173 4.547666 6.784408 7.568341 6.858752 0.979641 0.000000 3.767298 5.404497 3.496951 7.812053 8.045720 3.110063 2.364773 7.415985 3.378829 6.160613 6.140885 3.103681 2.922106 4.236017 3.664728 4.881820 5.641020 6.399993 5.884187 0.974848 1.538684 0.000000 4.277087 3.180578 7.428856 4.424248 5.297269 4.244345 4.372072 4.322974 4.030739 2.798807 1.822012 6.986523 6.016376 4.326634 5.010905 4.939314 2.764531 3.251685 1.791785 7.092671 7.060482 6.428712 0.000000 5.182829 3.944369 8.191354 4.697404 5.606545 5.060858 5.246753 4.714802 4.884079 3.434864 2.484768 7.791079 6.813960 5.171026 5.907758 5.702163 3.373346 3.715531 2.410266 8.029511 7.966343 7.356351 0.964816 0.000000 4.379088 3.524836 6.687921 5.141891 5.950628 3.587309 3.755089 5.070354 3.569251 3.398088 2.469366 6.335242 5.352477 4.270801 4.944026 4.890155 3.018876 3.724313 2.164976 6.634849 6.524987 5.944275 0.990019 1.567187 0.000000 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4.087798 4.610689 6.669340 7.333182 1.820436 2.113454 6.499539 2.329968 4.467835 3.820052 4.398067 3.428600 3.841921 4.348416 4.429140 4.101633 5.028255 3.623388 5.088986 4.794801 4.438909 3.071666 3.724092 2.176777 3.135544 3.444094 3.937423 0.981455 0.000000 4.430417 4.821668 5.679052 6.043816 6.636781 3.077557 2.914387 6.091632 3.596323 4.976937 4.195631 5.566354 4.642745 4.942885 5.341285 5.670949 3.336622 4.282145 3.018570 5.729859 5.634277 4.900289 2.987599 3.524553 2.127460 1.864284 2.256486 2.536655 0.978036 1.541794 0.000000 3.122371 3.225035 9.104497 2.773594 3.197519 6.276728 6.004464 1.796383 5.622660 2.750759 3.215170 8.353482 7.639032 4.619373 4.653124 5.265875 3.631473 3.217975 3.704200 7.163564 7.588768 6.744571 4.492553 5.073345 5.190806 6.118103 5.287412 6.827001 6.440892 6.304533 6.314153 0.000000 2.358238 3.320613 8.582372 3.034880 3.286484 5.904610 5.512763 2.154598 5.303608 3.098546 3.525242 7.842899 7.175706 4.402821 4.260484 5.137646 3.442421 3.151684 3.704964 6.410208 6.915523 5.990009 4.710801 5.411473 5.264170 5.700039 4.917802 6.410791 6.298251 6.089314 6.077670 0.967481 0.000000 3.015641 2.306746 8.483355 3.174807 3.797398 5.570329 5.418914 2.288551 4.874572 1.764069 2.283572 7.730860 6.977839 3.858271 4.055167 4.477011 3.435113 3.225673 3.272644 6.842106 7.152511 6.428860 3.737252 4.348035 4.434652 5.799026 5.028566 6.579532 5.731819 5.567533 5.724680 0.987221 1.532880 0.000000 3.323417 3.927608 5.113838 7.229643 7.514759 3.986019 3.698523 6.506073 3.415911 4.768084 5.230371 4.243500 4.049398 2.728291 1.742055 3.167718 5.891749 6.363093 5.989973 2.768948 3.133228 3.047239 6.351638 7.294427 6.257801 6.279667 6.154565 7.146933 6.270020 5.462689 6.246785 5.195608 4.543372 4.896051 0.000000 3.489641 4.465287 4.369678 7.601289 7.866136 3.621216 3.223325 6.967831 3.278320 5.320794 5.635679 3.573294 3.458452 3.133208 2.234742 3.620377 5.968539 6.545683 6.112241 1.783192 2.221855 2.143071 6.515489 7.471932 6.281208 5.916667 5.933888 6.743344 6.028304 5.191303 5.945051 5.833081 5.124156 5.523393 0.986339 0.000000 2.717690 3.941577 5.825973 6.562388 6.762112 4.414948 3.973385 5.843056 3.872570 4.649744 5.123846 5.007811 4.734504 3.154654 2.234103 3.744724 5.430374 5.804271 5.651832 3.163049 3.729336 3.249681 6.257193 7.201750 6.253421 6.052587 5.820554 6.882469 6.395025 5.684869 6.257043 4.583760 3.835728 4.440475 0.965516 1.547169 0.000000 2.764723 4.781007 4.521212 6.332880 6.600038 2.804084 1.821971 6.097876 3.168545 5.314269 5.071446 4.211081 3.614663 4.199160 3.911529 5.055067 3.935829 4.758817 4.244878 2.827765 3.199711 1.879304 5.017082 5.908198 4.539748 2.811813 3.086478 3.540970 3.877693 3.374792 3.362013 5.805946 5.114557 5.496112 3.841748 3.270223 3.735419 0.000000 1.786832 4.135275 5.163191 5.544237 5.800760 3.076052 2.181920 5.232754 3.145823 4.618572 4.473193 4.700452 4.072963 3.771846 3.439660 4.691428 3.373505 4.097607 3.740709 3.127775 3.611159 2.309813 4.662583 5.588014 4.370138 3.029840 2.983572 3.823057 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4.299947 4.695692 3.855750 4.039099 4.965119 4.180422 4.406806 3.935457 5.280335 4.706783 4.247160 4.539137 2.924057 2.307825 2.587800 2.824293 3.172050 2.374833 3.119878 2.216218 1.546257 3.548005 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6434,-1.036,-1.3075;-.7353,-1.4333,1.9209;5.2805,1.0451,.5534;-4.7695,-.4674,-.999;-5.0296,-.7255,-1.8918;2.0927,.9232,.9697;1.8919,.874,.008;-4.2568,-1.2319,-.6491;1.7268,.0864,1.3312;-1.6972,-1.298,2.0472;-1.8161,-.3275,2.0237;4.764,.2485,.7267;3.8501,.5686,.9017;1.0726,-1.5481,1.7368;1.4268,-2.0469,.9599;1.4861,-1.9439,2.5144;-2.426,1.0183,-.8267;-3.301,.605,-.9891;-2.3888,1.1758,.1419;3.6906,-.8655,-1.6282;4.1828,-.5151,-.8571;2.9981,-.1978,-1.7864;-2.0182,1.4767,1.8689;-2.645,1.9849,2.3978;-1.2234,2.053,1.7417;-.4788,2.8648,-1.5072;-1.2751,2.2985,-1.4312;-.7232,3.5983,-2.0846;.1813,2.9402,1.2414;.887,2.2582,1.2493;-.0267,3.0493,.292;-3.1051,-2.4552,-.0132;-2.4633,-2.4228,-.7365;-2.6223,-2.0337,.7376;2.0584,-2.7878,-.4847;2.6491,-2.1218,-.9094;1.3251,-2.8986,-1.103;1.3945,.7811,-1.7423;.7096,.0811,-1.6456;-1.3037,-.3332,-1.1006;.8767,1.6084,-1.795;-.4083,-1.4126,-.4494; 0.4181467 0.2358142 0.2076737 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= 476 RedAO= T EigKep= 1.22D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 482 481 481 482 482 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74058214441 -1070.74058214441 0.000000000009 -1070.74058214 2 1.067066707111e+03 -5.090446758482e+03 1.672015927258e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT280.600S Tue Nov 5 06:36:36 2024 -19.13213 -19.13026 -19.12841 -19.12433 -19.12403 -19.12290 -19.12204 -19.11957 -19.11945 -19.11917 -19.11836 -19.11620 -19.11510 -19.11228 -1.03055 -1.02506 -1.02053 -1.01874 -1.01614 -1.01338 -1.01261 -1.00783 -1.00600 -1.00222 -0.99672 -0.99592 -0.99258 -0.98995 -0.55020 -0.54140 -0.53918 -0.53553 -0.53452 -0.53112 -0.52963 -0.52887 -0.52717 -0.52525 -0.52410 -0.52196 -0.51836 -0.51511 -0.44167 -0.43734 -0.42743 -0.42027 -0.41630 -0.41330 -0.40359 -0.40044 -0.39584 -0.39316 -0.38990 -0.38499 -0.37742 -0.36750 -0.33136 -0.32976 -0.32941 -0.32708 -0.32601 -0.32272 -0.32206 -0.32100 -0.31896 -0.31811 -0.31772 -0.31646 -0.31435 -0.31278 -0.00295 0.02704 0.03324 0.04422 0.05098 0.06480 0.07331 0.08245 0.08428 0.08946 0.10394 0.10907 0.11269 0.11520 0.12049 0.12786 0.12934 0.13278 0.14420 0.14568 0.14719 0.15374 0.16085 0.16394 0.16811 0.17180 0.17520 0.17811 0.18015 0.18248 0.18709 0.19097 0.19692 0.20372 0.20459 0.21181 0.21658 0.21886 0.22403 0.22915 0.23394 0.23560 0.23950 0.24115 0.24656 0.24965 0.25583 0.26062 0.26498 0.26599 0.27099 0.27347 0.27658 0.27848 0.27980 0.28455 0.28682 0.29046 0.29106 0.29643 0.30069 0.30428 0.31158 0.31591 0.32067 0.32571 0.33422 0.35028 0.36236 0.37032 0.37725 0.38892 0.41349 0.42053 0.42785 0.44760 0.45535 0.46891 0.48087 0.49635 0.49929 0.50381 0.51111 0.51524 0.52164 0.52675 0.54112 0.55058 0.55886 0.56418 0.57269 0.57534 0.57837 0.58353 0.58799 0.59981 0.60313 0.60592 0.61812 0.62276 0.63081 0.64150 0.64787 0.65901 0.66976 0.67577 0.68710 0.69440 0.70103 0.72351 0.73368 0.74452 0.93190 0.94171 0.95063 0.95105 0.96346 0.97962 0.98261 0.98701 0.99448 0.99666 1.00068 1.00833 1.01744 1.01975 1.02346 1.03212 1.03979 1.04611 1.05005 1.05747 1.06405 1.06468 1.06937 1.07680 1.08297 1.08619 1.09171 1.09768 1.10259 1.11143 1.11396 1.12062 1.12531 1.13075 1.13735 1.14559 1.15543 1.16388 1.17317 1.19113 1.20416 1.21283 1.24229 1.24375 1.26466 1.26687 1.27614 1.28261 1.28525 1.28805 1.29239 1.30887 1.32175 1.32405 1.32842 1.33615 1.34774 1.36220 1.36706 1.37132 1.38070 1.39080 1.39332 1.40281 1.40918 1.41672 1.42640 1.43602 1.44260 1.45069 1.45515 1.47121 1.47402 1.48905 1.49195 1.49648 1.50060 1.52847 1.53824 1.54679 1.56091 1.57859 1.58808 1.59805 1.59933 1.60399 1.61663 1.62229 1.63852 1.64499 1.65091 1.65787 1.66665 1.68139 1.68433 1.70892 1.71259 1.72079 1.72879 1.74348 1.75575 1.76077 1.77793 1.78733 1.79355 1.80208 1.80588 1.81417 1.82451 1.84724 1.86348 1.89112 2.02893 2.03258 2.03508 2.04812 2.05087 2.05946 2.08108 2.13754 2.18456 2.21431 2.25071 2.26380 2.27495 2.30317 2.30768 2.32639 2.33150 2.34677 2.35879 2.36524 2.37652 2.40178 2.43330 2.43867 2.44779 2.47338 2.50012 2.53234 2.55353 2.57339 2.58582 2.59373 2.60863 2.63095 2.65450 2.68414 2.69234 2.69976 2.70983 2.71946 2.72185 2.73537 2.74626 2.75211 2.77772 2.78082 2.78825 2.80985 2.81756 2.83143 2.83646 2.84665 2.85560 2.87150 2.90462 2.91585 3.07144 3.07567 3.07782 3.08463 3.08868 3.09284 3.09581 3.10018 3.10667 3.11059 3.11534 3.11712 3.12633 3.13239 3.13573 3.13714 3.14204 3.14968 3.15595 3.15974 3.16199 3.16683 3.17094 3.17662 3.18731 3.19759 3.20755 3.21252 3.29180 3.29994 3.30983 3.31422 3.32273 3.32446 3.32735 3.34657 3.35129 3.35945 3.36486 3.37584 3.38984 3.39824 3.68681 3.70693 3.70926 3.71093 3.71273 3.71553 3.72706 3.73345 3.74514 3.75830 3.76134 3.76816 3.79098 3.80379 3.90388 3.91014 3.91373 3.91795 3.92109 3.93053 3.93121 3.94380 3.94778 3.95804 3.96071 3.98303 3.99763 4.00083 5.01076 5.01257 5.01378 5.01860 5.02377 5.03383 5.03956 5.04327 5.05470 5.08430 5.08797 5.11256 5.13636 5.24177 5.35737 5.36651 5.39015 5.40400 5.42042 5.42805 5.43796 5.44528 5.46087 5.47776 5.48323 5.50660 5.53483 5.56271 5.64572 5.66273 5.66755 5.67242 5.67562 5.68586 5.69624 5.70217 5.71542 5.72315 5.73667 5.76520 5.78670 5.80259 49.87205 49.87514 49.90170 49.90749 49.91364 49.92520 49.93130 49.93781 49.94614 49.95243 49.95714 49.96287 49.96815 49.98400 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 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 H H -0.691677 0.397833 0.320857 -0.750228 0.320475 -0.790754 0.395315 0.415492 0.419204 -0.811314 0.412432 -0.741980 0.395944 -0.773941 0.431917 0.337479 -0.867413 0.457143 0.418508 -0.745385 0.386909 0.364405 -0.802887 0.348419 0.425390 -0.727148 0.373926 0.364404 -0.751835 0.386737 0.368201 -0.721350 0.307957 0.415041 -0.717162 0.408973 0.308177 -0.819888 0.392829 0.430463 0.414164 0.294365 -0.00000 -2.7554 4.8788 -1.7132 5.8592 -123.2927 -100.2025 -95.7879 -2.6462 17.3912 -6.5650 -16.8650 6.2252 10.6398 -2.6462 17.3912 -6.5650 -4.9222 58.4084 6.5933 -10.0327 112.2710 -13.5002 -54.3532 14.4258 -44.1415 -47.4791 -4497.4030 -1910.1083 -1118.6772 269.4590 232.8754 -112.7969 -167.3643 156.6644 -40.9892 -1035.3911 -815.9418 -403.1442 76.8796 59.0255 -70.2391 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF157 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7405821 RMSD=6.388e-09 Dipole=-1.8376193,1.1764305,-0.7436664 Quadrupole=-7.2404235,-0.1699334,7.4103569,-7.0468879,14.4145358,2.0893746 PG=C01 [X(H28O14)] 0 -0.1280236784 -1.3011426284 -1.2033421106 0 -0.0031673497 -1.466332964 2.0440834222 0 4.2420169578 3.3412767845 0.2924943313 0 -4.0658285365 -2.622030475 -0.7651513142 0 -4.1897908471 -3.03220642 -1.6298764959 0 1.4537457156 1.8333907503 0.8420391202 0 1.2881451495 1.6309539696 -0.1062754435 0 -3.2609812656 -3.0485045027 -0.3909306533 0 1.5066532453 0.9494149746 1.2671586411 0 -0.9219382074 -1.7679446761 2.200369457 0 -1.4649883822 -0.9581779088 2.123685719 0 4.1407151143 2.412274309 0.5334291218 0 3.1820740027 2.3002584009 0.7253112077 0 1.6614159235 -0.7713912614 1.795326757 0 2.1952894764 -1.1123839178 1.036081914 0 2.2155320597 -0.8833235211 2.5781006924 0 -2.6400432575 -0.2354283814 -0.7753377986 0 -3.2369610872 -1.0074630475 -0.8777629867 0 -2.6691995794 -0.0093706434 0.1798321928 0 3.6627507309 0.7706593646 -1.7061262425 0 3.9513744501 1.3584758597 -0.9775215791 0 2.7425705414 1.0439859651 -1.876096251 0 -2.4585152542 0.5478490943 1.8696874014 0 -3.2422922142 0.7574446984 2.3918312169 0 -2.009155717 1.4086502958 1.6767227851 0 -1.737890677 2.2342887929 -1.6419213008 0 -2.193610561 1.3781488267 -1.5005935921 0 -2.291239784 2.7371927535 -2.2518515856 0 -1.1583109501 2.7932281969 1.0688015025 0 -0.2211578119 2.5024020297 1.0892456378 0 -1.4014611906 2.7295063327 0.1236180718 0 -1.6765660827 -3.5769425801 0.2704113977 0 -1.1243377035 -3.3119146308 -0.4784695281 0 -1.4284711258 -2.9314511077 0.9749645197 0 3.0800546637 -1.5924043792 -0.3857215923 0 3.3042073311 -0.7644510621 -0.87266545 0 2.4696751868 -2.0638619623 -0.9665712424 0 0.8704471177 1.2004950493 -1.8266860834 0 0.5745546636 0.2766993969 -1.661125665 0 -1.0321221245 -0.9561737321 -1.0125887658 0 0.0353051499 1.7018672976 -1.9080147995 0 0.2588754152 -1.4701762699 -0.3343273326 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.128,-1.3011,-1.2033;-.0032,-1.4663,2.0441;4.242,3.3413,.2925;-4.0658,-2.622,-.7652;-4.1898,-3.0322,-1.6299;1.4537,1.8334,.842;1.2881,1.631,-.1063;-3.261,-3.0485,-.3909;1.5067,.9494,1.2672;-.9219,-1.7679,2.2004;-1.465,-.9582,2.1237;4.1407,2.4123,.5334;3.1821,2.3003,.7253;1.6614,-.7714,1.7953;2.1953,-1.1124,1.0361;2.2155,-.8833,2.5781;-2.64,-.2354,-.7753;-3.237,-1.0075,-.8778;-2.6692,-.0094,.1798;3.6628,.7707,-1.7061;3.9514,1.3585,-.9775;2.7426,1.044,-1.8761;-2.4585,.5478,1.8697;-3.2423,.7574,2.3918;-2.0092,1.4086,1.6767;-1.7379,2.2343,-1.6419;-2.1936,1.3781,-1.5006;-2.2912,2.7372,-2.2519;-1.1583,2.7932,1.0688;-.2212,2.5024,1.0892;-1.4015,2.7295,.1236;-1.6766,-3.5769,.2704;-1.1243,-3.3119,-.4785;-1.4285,-2.9315,.975;3.0801,-1.5924,-.3857;3.3042,-.7645,-.8727;2.4697,-2.0639,-.9666;.8704,1.2005,-1.8267;.5746,.2767,-1.6611;-1.0321,-.9562,-1.0126;.0353,1.7019,-1.908;.2589,-1.4702,-.3343; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF157/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 14H2O CONF157 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 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 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 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 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 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 490 A 476 A 476 728 490 70 70 1280.6561247677 42 42 42 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) -0.0458042296 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.254021 0.000000 6.548804 6.648516 0.000000 4.176489 5.072736 10.281048 0.000000 4.435816 5.785997 10.743006 0.965070 0.000000 4.063358 3.802063 3.217169 7.273207 7.850727 0.000000 3.436027 3.985564 3.436507 6.869282 7.353517 0.983720 0.000000 3.678139 4.364162 9.878834 0.984734 1.548528 6.897954 6.532451 0.000000 3.720289 2.952797 3.762072 6.923732 7.529648 0.982313 1.548729 6.439174 0.000000 3.526111 0.979558 7.510697 4.405431 5.191147 4.523113 4.664503 3.718305 3.762045 0.000000 3.601974 1.549671 7.376211 4.228257 5.080883 4.237273 4.388174 3.730731 3.633621 0.978011 0.000000 5.918443 5.873452 0.965069 9.714829 10.184282 2.765891 3.026027 9.244439 3.101064 6.773727 6.731477 0.000000 5.257998 5.106088 1.547427 8.887210 9.398217 1.794076 2.174045 8.447971 2.219327 5.963974 5.845344 0.984052 0.000000 3.531961 1.820896 5.082524 6.540814 7.147022 2.781506 3.086533 5.847646 1.806678 2.798374 3.149145 4.227888 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4.299947 4.695692 3.855750 4.039099 4.965119 4.180422 4.406806 3.935457 5.280335 4.706783 4.247160 4.539137 2.924057 2.307825 2.587800 2.824293 3.172050 2.374833 3.119878 2.216218 1.546257 3.548005 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6434,-1.036,-1.3075;-.7353,-1.4333,1.9209;5.2805,1.0451,.5534;-4.7695,-.4674,-.999;-5.0296,-.7255,-1.8918;2.0927,.9232,.9697;1.8919,.874,.008;-4.2568,-1.2319,-.6491;1.7268,.0864,1.3312;-1.6972,-1.298,2.0472;-1.8161,-.3275,2.0237;4.764,.2485,.7267;3.8501,.5686,.9017;1.0726,-1.5481,1.7368;1.4268,-2.0469,.9599;1.4861,-1.9439,2.5144;-2.426,1.0183,-.8267;-3.301,.605,-.9891;-2.3888,1.1758,.1419;3.6906,-.8655,-1.6282;4.1828,-.5151,-.8571;2.9981,-.1978,-1.7864;-2.0182,1.4767,1.8689;-2.645,1.9849,2.3978;-1.2234,2.053,1.7417;-.4788,2.8648,-1.5072;-1.2751,2.2985,-1.4312;-.7232,3.5983,-2.0846;.1813,2.9402,1.2414;.887,2.2582,1.2493;-.0267,3.0493,.292;-3.1051,-2.4552,-.0132;-2.4633,-2.4228,-.7365;-2.6223,-2.0337,.7376;2.0584,-2.7878,-.4847;2.6491,-2.1218,-.9094;1.3251,-2.8986,-1.103;1.3945,.7811,-1.7423;.7096,.0811,-1.6456;-1.3037,-.3332,-1.1006;.8767,1.6084,-1.795;-.4083,-1.4126,-.4494; 0.4181467 0.2358142 0.2076737 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= 476 RedAO= T EigKep= 1.22D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 482 481 481 482 482 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74058214441 -1070.74058214443 -0.000000000013 -1070.74058214 2 1.067066707111e+03 -5.090446758482e+03 1.672015927258e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT14813.500S Tue Nov 5 07:12:04 2024 -19.13213 -19.13026 -19.12841 -19.12433 -19.12403 -19.12290 -19.12204 -19.11957 -19.11945 -19.11917 -19.11836 -19.11620 -19.11510 -19.11228 -1.03055 -1.02506 -1.02053 -1.01874 -1.01614 -1.01338 -1.01261 -1.00783 -1.00600 -1.00222 -0.99672 -0.99592 -0.99258 -0.98995 -0.55020 -0.54140 -0.53918 -0.53553 -0.53452 -0.53112 -0.52963 -0.52887 -0.52717 -0.52525 -0.52410 -0.52196 -0.51836 -0.51511 -0.44167 -0.43734 -0.42743 -0.42027 -0.41630 -0.41330 -0.40359 -0.40044 -0.39584 -0.39316 -0.38990 -0.38499 -0.37742 -0.36750 -0.33136 -0.32976 -0.32941 -0.32708 -0.32601 -0.32272 -0.32206 -0.32100 -0.31896 -0.31811 -0.31772 -0.31646 -0.31435 -0.31278 -0.00295 0.02704 0.03324 0.04422 0.05098 0.06480 0.07331 0.08245 0.08428 0.08946 0.10394 0.10907 0.11269 0.11520 0.12049 0.12786 0.12934 0.13278 0.14420 0.14568 0.14719 0.15374 0.16085 0.16394 0.16811 0.17180 0.17520 0.17811 0.18015 0.18248 0.18709 0.19097 0.19692 0.20372 0.20459 0.21181 0.21658 0.21886 0.22403 0.22915 0.23394 0.23560 0.23950 0.24115 0.24656 0.24965 0.25583 0.26062 0.26498 0.26599 0.27099 0.27347 0.27658 0.27848 0.27980 0.28455 0.28682 0.29046 0.29106 0.29643 0.30069 0.30428 0.31158 0.31591 0.32067 0.32571 0.33422 0.35028 0.36236 0.37032 0.37725 0.38892 0.41349 0.42053 0.42785 0.44760 0.45535 0.46891 0.48087 0.49635 0.49929 0.50381 0.51111 0.51524 0.52164 0.52675 0.54112 0.55058 0.55886 0.56418 0.57269 0.57534 0.57837 0.58353 0.58799 0.59981 0.60313 0.60592 0.61812 0.62276 0.63081 0.64150 0.64787 0.65901 0.66976 0.67577 0.68710 0.69440 0.70103 0.72351 0.73368 0.74452 0.93190 0.94171 0.95063 0.95105 0.96346 0.97962 0.98261 0.98701 0.99448 0.99666 1.00068 1.00833 1.01744 1.01975 1.02346 1.03212 1.03979 1.04611 1.05005 1.05747 1.06405 1.06468 1.06937 1.07680 1.08297 1.08619 1.09171 1.09768 1.10259 1.11143 1.11396 1.12062 1.12531 1.13075 1.13735 1.14559 1.15543 1.16388 1.17317 1.19113 1.20416 1.21283 1.24229 1.24375 1.26466 1.26687 1.27614 1.28261 1.28525 1.28805 1.29239 1.30887 1.32175 1.32405 1.32842 1.33615 1.34774 1.36220 1.36706 1.37132 1.38070 1.39080 1.39332 1.40281 1.40918 1.41672 1.42640 1.43602 1.44260 1.45069 1.45515 1.47121 1.47402 1.48905 1.49195 1.49648 1.50060 1.52847 1.53824 1.54679 1.56091 1.57859 1.58808 1.59805 1.59933 1.60399 1.61663 1.62229 1.63852 1.64499 1.65091 1.65787 1.66665 1.68139 1.68433 1.70892 1.71259 1.72079 1.72879 1.74348 1.75575 1.76077 1.77793 1.78733 1.79355 1.80208 1.80588 1.81417 1.82451 1.84724 1.86348 1.89112 2.02893 2.03258 2.03508 2.04812 2.05087 2.05946 2.08108 2.13754 2.18456 2.21431 2.25071 2.26380 2.27495 2.30317 2.30768 2.32639 2.33150 2.34677 2.35879 2.36524 2.37652 2.40178 2.43330 2.43867 2.44779 2.47338 2.50012 2.53234 2.55353 2.57339 2.58582 2.59373 2.60863 2.63095 2.65450 2.68414 2.69234 2.69976 2.70983 2.71946 2.72185 2.73537 2.74626 2.75211 2.77772 2.78082 2.78825 2.80985 2.81756 2.83143 2.83646 2.84665 2.85560 2.87150 2.90462 2.91585 3.07144 3.07567 3.07782 3.08463 3.08868 3.09284 3.09581 3.10018 3.10667 3.11059 3.11534 3.11712 3.12633 3.13239 3.13573 3.13714 3.14204 3.14968 3.15595 3.15974 3.16199 3.16683 3.17094 3.17662 3.18731 3.19759 3.20755 3.21252 3.29180 3.29994 3.30983 3.31422 3.32273 3.32446 3.32735 3.34657 3.35129 3.35945 3.36486 3.37584 3.38984 3.39824 3.68681 3.70693 3.70926 3.71093 3.71273 3.71553 3.72706 3.73345 3.74514 3.75830 3.76134 3.76816 3.79098 3.80379 3.90388 3.91014 3.91373 3.91795 3.92109 3.93053 3.93121 3.94380 3.94778 3.95804 3.96071 3.98303 3.99763 4.00083 5.01076 5.01257 5.01378 5.01860 5.02377 5.03383 5.03956 5.04327 5.05470 5.08430 5.08797 5.11256 5.13636 5.24177 5.35737 5.36651 5.39015 5.40400 5.42042 5.42805 5.43796 5.44528 5.46087 5.47776 5.48323 5.50660 5.53483 5.56271 5.64572 5.66273 5.66755 5.67242 5.67562 5.68586 5.69624 5.70217 5.71542 5.72315 5.73667 5.76520 5.78670 5.80259 49.87205 49.87514 49.90170 49.90749 49.91364 49.92520 49.93130 49.93781 49.94614 49.95243 49.95714 49.96287 49.96815 49.98400 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 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 H H -0.691677 0.397833 0.320857 -0.750228 0.320475 -0.790754 0.395315 0.415492 0.419204 -0.811314 0.412432 -0.741980 0.395944 -0.773941 0.431917 0.337479 -0.867413 0.457143 0.418508 -0.745385 0.386909 0.364405 -0.802887 0.348419 0.425390 -0.727148 0.373926 0.364404 -0.751835 0.386737 0.368201 -0.721350 0.307957 0.415041 -0.717162 0.408973 0.308177 -0.819888 0.392829 0.430463 0.414164 0.294365 -0.00000 -2.7554 4.8788 -1.7132 5.8592 -123.2927 -100.2025 -95.7879 -2.6462 17.3912 -6.5650 -16.8650 6.2252 10.6398 -2.6462 17.3912 -6.5650 -4.9222 58.4084 6.5933 -10.0327 112.2710 -13.5002 -54.3532 14.4258 -44.1415 -47.4791 -4497.4030 -1910.1083 -1118.6772 269.4590 232.8754 -112.7969 -167.3643 156.6644 -40.9892 -1035.3911 -815.9418 -403.1442 76.8796 59.0255 -70.2391 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF157 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7405821 RMSD=6.388e-09 Dipole=-1.8376193,1.1764305,-0.7436664 Quadrupole=-7.2404235,-0.1699334,7.4103569,-7.0468879,14.4145358,2.0893746 PG=C01 [X(H28O14)] 0 -0.1280236784 -1.3011426284 -1.2033421106 0 -0.0031673497 -1.466332964 2.0440834222 0 4.2420169578 3.3412767845 0.2924943313 0 -4.0658285365 -2.622030475 -0.7651513142 0 -4.1897908471 -3.03220642 -1.6298764959 0 1.4537457156 1.8333907503 0.8420391202 0 1.2881451495 1.6309539696 -0.1062754435 0 -3.2609812656 -3.0485045027 -0.3909306533 0 1.5066532453 0.9494149746 1.2671586411 0 -0.9219382074 -1.7679446761 2.200369457 0 -1.4649883822 -0.9581779088 2.123685719 0 4.1407151143 2.412274309 0.5334291218 0 3.1820740027 2.3002584009 0.7253112077 0 1.6614159235 -0.7713912614 1.795326757 0 2.1952894764 -1.1123839178 1.036081914 0 2.2155320597 -0.8833235211 2.5781006924 0 -2.6400432575 -0.2354283814 -0.7753377986 0 -3.2369610872 -1.0074630475 -0.8777629867 0 -2.6691995794 -0.0093706434 0.1798321928 0 3.6627507309 0.7706593646 -1.7061262425 0 3.9513744501 1.3584758597 -0.9775215791 0 2.7425705414 1.0439859651 -1.876096251 0 -2.4585152542 0.5478490943 1.8696874014 0 -3.2422922142 0.7574446984 2.3918312169 0 -2.009155717 1.4086502958 1.6767227851 0 -1.737890677 2.2342887929 -1.6419213008 0 -2.193610561 1.3781488267 -1.5005935921 0 -2.291239784 2.7371927535 -2.2518515856 0 -1.1583109501 2.7932281969 1.0688015025 0 -0.2211578119 2.5024020297 1.0892456378 0 -1.4014611906 2.7295063327 0.1236180718 0 -1.6765660827 -3.5769425801 0.2704113977 0 -1.1243377035 -3.3119146308 -0.4784695281 0 -1.4284711258 -2.9314511077 0.9749645197 0 3.0800546637 -1.5924043792 -0.3857215923 0 3.3042073311 -0.7644510621 -0.87266545 0 2.4696751868 -2.0638619623 -0.9665712424 0 0.8704471177 1.2004950493 -1.8266860834 0 0.5745546636 0.2766993969 -1.661125665 0 -1.0321221245 -0.9561737321 -1.0125887658 0 0.0353051499 1.7018672976 -1.9080147995 0 0.2588754152 -1.4701762699 -0.3343273326 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.128,-1.3011,-1.2033;-.0032,-1.4663,2.0441;4.242,3.3413,.2925;-4.0658,-2.622,-.7652;-4.1898,-3.0322,-1.6299;1.4537,1.8334,.842;1.2881,1.631,-.1063;-3.261,-3.0485,-.3909;1.5067,.9494,1.2672;-.9219,-1.7679,2.2004;-1.465,-.9582,2.1237;4.1407,2.4123,.5334;3.1821,2.3003,.7253;1.6614,-.7714,1.7953;2.1953,-1.1124,1.0361;2.2155,-.8833,2.5781;-2.64,-.2354,-.7753;-3.237,-1.0075,-.8778;-2.6692,-.0094,.1798;3.6628,.7707,-1.7061;3.9514,1.3585,-.9775;2.7426,1.044,-1.8761;-2.4585,.5478,1.8697;-3.2423,.7574,2.3918;-2.0092,1.4086,1.6767;-1.7379,2.2343,-1.6419;-2.1936,1.3781,-1.5006;-2.2912,2.7372,-2.2519;-1.1583,2.7932,1.0688;-.2212,2.5024,1.0892;-1.4015,2.7295,.1236;-1.6766,-3.5769,.2704;-1.1243,-3.3119,-.4785;-1.4285,-2.9315,.975;3.0801,-1.5924,-.3857;3.3042,-.7645,-.8727;2.4697,-2.0639,-.9666;.8704,1.2005,-1.8267;.5746,.2767,-1.6611;-1.0321,-.9562,-1.0126;.0353,1.7019,-1.908;.2589,-1.4702,-.3343; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF157/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 14H2O CONF157 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 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 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 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 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 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 882 A 798 A 798 1120 882 70 70 1280.6561247677 42 42 42 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) -0.0458042296 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.254021 0.000000 6.548804 6.648516 0.000000 4.176489 5.072736 10.281048 0.000000 4.435816 5.785997 10.743006 0.965070 0.000000 4.063358 3.802063 3.217169 7.273207 7.850727 0.000000 3.436027 3.985564 3.436507 6.869282 7.353517 0.983720 0.000000 3.678139 4.364162 9.878834 0.984734 1.548528 6.897954 6.532451 0.000000 3.720289 2.952797 3.762072 6.923732 7.529648 0.982313 1.548729 6.439174 0.000000 3.526111 0.979558 7.510697 4.405431 5.191147 4.523113 4.664503 3.718305 3.762045 0.000000 3.601974 1.549671 7.376211 4.228257 5.080883 4.237273 4.388174 3.730731 3.633621 0.978011 0.000000 5.918443 5.873452 0.965069 9.714829 10.184282 2.765891 3.026027 9.244439 3.101064 6.773727 6.731477 0.000000 5.257998 5.106088 1.547427 8.887210 9.398217 1.794076 2.174045 8.447971 2.219327 5.963974 5.845344 0.984052 0.000000 3.531961 1.820896 5.082524 6.540814 7.147022 2.781506 3.086533 5.847646 1.806678 2.798374 3.149145 4.227888 3.590594 0.000000 3.232404 2.444291 4.957531 6.687681 7.180690 3.043867 3.107056 5.962870 2.186008 3.391524 3.821557 4.057161 3.566013 0.988812 0.000000 4.468348 2.355356 5.213241 7.325021 7.959455 3.312818 3.793088 6.595101 2.362204 3.281609 3.709222 4.329893 3.808179 0.965561 1.559070 0.000000 2.762096 4.051836 7.829166 2.780079 3.309671 4.863644 4.400192 2.906326 4.771869 3.762356 3.210523 7.396072 6.525236 5.039655 5.237436 5.936491 0.000000 3.139704 4.382370 8.730186 1.818387 2.360751 5.747252 5.294622 2.098436 5.561649 3.925884 3.485830 8.253252 7.396951 5.585270 5.760482 6.456631 0.981244 0.000000 3.168505 3.564534 7.681435 3.109591 3.837288 4.564314 4.293379 3.148382 4.420328 3.198136 2.475667 7.236320 6.314217 4.684520 5.060934 5.511451 0.981989 1.561105 0.000000 4.349152 5.701505 3.307281 8.492745 8.725251 3.535852 2.989713 8.015848 3.677109 6.536405 6.629483 2.817616 2.912492 4.317804 3.635794 4.815050 6.450100 7.173139 6.652735 0.000000 4.875044 5.722591 2.372533 8.953495 9.272660 3.126419 2.815334 8.472523 3.344037 6.604746 6.657429 1.851840 2.092467 4.179585 3.639173 4.547666 6.784408 7.568341 6.858752 0.979641 0.000000 3.767298 5.404497 3.496951 7.812053 8.045720 3.110063 2.364773 7.415985 3.378829 6.160613 6.140885 3.103681 2.922106 4.236017 3.664728 4.881820 5.641020 6.399993 5.884187 0.974848 1.538684 0.000000 4.277087 3.180578 7.428856 4.424248 5.297269 4.244345 4.372072 4.322974 4.030739 2.798807 1.822012 6.986523 6.016376 4.326634 5.010905 4.939314 2.764531 3.251685 1.791785 7.092671 7.060482 6.428712 0.000000 5.182829 3.944369 8.191354 4.697404 5.606545 5.060858 5.246753 4.714802 4.884079 3.434864 2.484768 7.791079 6.813960 5.171026 5.907758 5.702163 3.373346 3.715531 2.410266 8.029511 7.966343 7.356351 0.964816 0.000000 4.379088 3.524836 6.687921 5.141891 5.950628 3.587309 3.755089 5.070354 3.569251 3.398088 2.469366 6.335242 5.352477 4.270801 4.944026 4.890155 3.018876 3.724313 2.164976 6.634849 6.524987 5.944275 0.990019 1.567187 0.000000 3.909386 5.503680 6.381746 5.456359 5.809297 4.064151 3.446609 5.638500 4.543205 5.607749 4.944301 6.270712 5.460238 5.692457 5.817373 6.569448 2.768456 3.652411 3.036467 5.595825 5.794499 4.641788 3.961663 4.551423 3.430548 0.000000 3.396117 5.045181 6.963213 4.477445 4.842797 4.358713 3.759077 4.686778 4.640713 5.021173 4.373181 6.732781 5.890919 5.508615 5.648001 6.417986 1.824535 2.677245 2.230521 5.891371 6.167239 4.961708 3.481144 4.078723 3.182812 0.980117 0.000000 4.699684 6.431171 7.037191 5.837869 6.105515 4.941046 4.317321 6.154488 5.477552 6.480241 5.786517 7.016652 6.245925 6.656824 6.764517 7.533098 3.337399 4.099385 3.687757 6.294051 6.518820 5.324226 4.669935 5.136895 4.156717 0.964947 1.555931 0.000000 4.794580 4.519889 5.483298 6.414208 7.099889 2.792051 2.952429 6.377921 3.246695 4.705382 3.908949 5.339609 4.381774 4.602739 5.147962 5.213236 3.843064 4.749227 3.305694 5.918923 5.688131 5.191257 2.715451 3.199656 1.735097 2.827781 3.110641 3.509046 0.000000 4.442025 4.087798 4.610689 6.669340 7.333182 1.820436 2.113454 6.499539 2.329968 4.467835 3.820052 4.398067 3.428600 3.841921 4.348416 4.429140 4.101633 5.028255 3.623388 5.088986 4.794801 4.438909 3.071666 3.724092 2.176777 3.135544 3.444094 3.937423 0.981455 0.000000 4.430417 4.821668 5.679052 6.043816 6.636781 3.077557 2.914387 6.091632 3.596323 4.976937 4.195631 5.566354 4.642745 4.942885 5.341285 5.670949 3.336622 4.282145 3.018570 5.729859 5.634277 4.900289 2.987599 3.524553 2.127460 1.864284 2.256486 2.536655 0.978036 1.541794 0.000000 3.122371 3.225035 9.104497 2.773594 3.197519 6.276728 6.004464 1.796383 5.622660 2.750759 3.215170 8.353482 7.639032 4.619373 4.653124 5.265875 3.631473 3.217975 3.704200 7.163564 7.588768 6.744571 4.492553 5.073345 5.190806 6.118103 5.287412 6.827001 6.440892 6.304533 6.314153 0.000000 2.358238 3.320613 8.582372 3.034880 3.286484 5.904610 5.512763 2.154598 5.303608 3.098546 3.525242 7.842899 7.175706 4.402821 4.260484 5.137646 3.442421 3.151684 3.704964 6.410208 6.915523 5.990009 4.710801 5.411473 5.264170 5.700039 4.917802 6.410791 6.298251 6.089314 6.077670 0.967481 0.000000 3.015641 2.306746 8.483355 3.174807 3.797398 5.570329 5.418914 2.288551 4.874572 1.764069 2.283572 7.730860 6.977839 3.858271 4.055167 4.477011 3.435113 3.225673 3.272644 6.842106 7.152511 6.428860 3.737252 4.348035 4.434652 5.799026 5.028566 6.579532 5.731819 5.567533 5.724680 0.987221 1.532880 0.000000 3.323417 3.927608 5.113838 7.229643 7.514759 3.986019 3.698523 6.506073 3.415911 4.768084 5.230371 4.243500 4.049398 2.728291 1.742055 3.167718 5.891749 6.363093 5.989973 2.768948 3.133228 3.047239 6.351638 7.294427 6.257801 6.279667 6.154565 7.146933 6.270020 5.462689 6.246785 5.195608 4.543372 4.896051 0.000000 3.489641 4.465287 4.369678 7.601289 7.866136 3.621216 3.223325 6.967831 3.278320 5.320794 5.635679 3.573294 3.458452 3.133208 2.234742 3.620377 5.968539 6.545683 6.112241 1.783192 2.221855 2.143071 6.515489 7.471932 6.281208 5.916667 5.933888 6.743344 6.028304 5.191303 5.945051 5.833081 5.124156 5.523393 0.986339 0.000000 2.717690 3.941577 5.825973 6.562388 6.762112 4.414948 3.973385 5.843056 3.872570 4.649744 5.123846 5.007811 4.734504 3.154654 2.234103 3.744724 5.430374 5.804271 5.651832 3.163049 3.729336 3.249681 6.257193 7.201750 6.253421 6.052587 5.820554 6.882469 6.395025 5.684869 6.257043 4.583760 3.835728 4.440475 0.965516 1.547169 0.000000 2.764723 4.781007 4.521212 6.332880 6.600038 2.804084 1.821971 6.097876 3.168545 5.314269 5.071446 4.211081 3.614663 4.199160 3.911529 5.055067 3.935829 4.758817 4.244878 2.827765 3.199711 1.879304 5.017082 5.908198 4.539748 2.811813 3.086478 3.540970 3.877693 3.374792 3.362013 5.805946 5.114557 5.496112 3.841748 3.270223 3.735419 0.000000 1.786832 4.135275 5.163191 5.544237 5.800760 3.076052 2.181920 5.232754 3.145823 4.618572 4.473193 4.700452 4.072963 3.771846 3.439660 4.691428 3.373505 4.097607 3.740709 3.127775 3.611159 2.309813 4.662583 5.588014 4.370138 3.029840 2.983572 3.823057 4.097346 3.626493 3.620250 4.863017 4.142833 4.610132 3.376053 3.025999 3.090650 0.984053 0.000000 0.986298 3.265311 6.927327 3.469824 3.829077 4.171433 3.591417 3.119635 3.908183 3.315752 3.166006 6.363557 5.602151 3.895341 3.825917 4.842067 1.777969 2.209553 2.235694 5.050226 5.494913 4.358278 3.550239 4.405839 3.712059 3.327645 2.652596 4.094155 4.290236 4.127604 3.874483 2.988282 2.417292 2.830050 4.208058 4.342820 3.673102 2.988937 2.126496 0.000000 3.088901 5.065378 5.022582 6.068074 6.351398 3.097106 2.195655 5.977715 3.579494 5.462118 5.057799 4.829049 4.146641 4.740884 4.610124 5.617992 3.491928 4.371455 3.821228 3.750502 4.039720 2.786236 4.671395 5.488466 4.137166 1.870428 2.288854 2.569617 3.387805 3.112908 2.692187 5.961701 5.341009 5.649942 4.737098 4.223789 4.581833 0.977472 1.543648 3.001062 0.000000 0.966152 2.392806 6.277611 4.496159 4.889685 3.704741 3.275426 3.857942 3.158501 2.812059 3.045600 5.558336 4.887136 2.644021 2.399112 3.557406 3.181638 3.567954 3.312391 4.299947 4.695692 3.855750 4.039099 4.965119 4.180422 4.406806 3.935457 5.280335 4.706783 4.247160 4.539137 2.924057 2.307825 2.587800 2.824293 3.172050 2.374833 3.119878 2.216218 1.546257 3.548005 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6434,-1.036,-1.3075;-.7353,-1.4333,1.9209;5.2805,1.0451,.5534;-4.7695,-.4674,-.999;-5.0296,-.7255,-1.8918;2.0927,.9232,.9697;1.8919,.874,.008;-4.2568,-1.2319,-.6491;1.7268,.0864,1.3312;-1.6972,-1.298,2.0472;-1.8161,-.3275,2.0237;4.764,.2485,.7267;3.8501,.5686,.9017;1.0726,-1.5481,1.7368;1.4268,-2.0469,.9599;1.4861,-1.9439,2.5144;-2.426,1.0183,-.8267;-3.301,.605,-.9891;-2.3888,1.1758,.1419;3.6906,-.8655,-1.6282;4.1828,-.5151,-.8571;2.9981,-.1978,-1.7864;-2.0182,1.4767,1.8689;-2.645,1.9849,2.3978;-1.2234,2.053,1.7417;-.4788,2.8648,-1.5072;-1.2751,2.2985,-1.4312;-.7232,3.5983,-2.0846;.1813,2.9402,1.2414;.887,2.2582,1.2493;-.0267,3.0493,.292;-3.1051,-2.4552,-.0132;-2.4633,-2.4228,-.7365;-2.6223,-2.0337,.7376;2.0584,-2.7878,-.4847;2.6491,-2.1218,-.9094;1.3251,-2.8986,-1.103;1.3945,.7811,-1.7423;.7096,.0811,-1.6456;-1.3037,-.3332,-1.1006;.8767,1.6084,-1.795;-.4083,-1.4126,-.4494; 0.4181467 0.2358142 0.2076737 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= 798 RedAO= T EigKep= 7.23D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 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= 850 849 849 849 850 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75140368978 -1070.77840464961 -0.027000959833 -1070.77851825121 -0.000113601601 -1070.77853948215 -0.000021230933 -1070.77855059075 -0.000011108607 -1070.77855067496 -0.000000084203 -1070.77855069599 -0.000000021040 -1070.77855069649 -0.000000000493 -1070.77855070 8 1.066966742889e+03 -5.090833826091e+03 1.672464990538e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.87805 1.90825 1.92186 1.94672 1.96092 1.97150 2.00473 2.02254 2.05935 2.06123 2.09923 2.10371 2.14262 2.15200 2.15582 2.17825 2.20082 2.20572 2.21495 2.23809 2.25809 2.26768 2.27771 2.29428 2.30930 2.32697 2.33475 2.34781 2.35966 2.36249 2.37082 2.38680 2.68577 2.70698 2.71318 2.72247 2.73492 2.73775 2.74950 2.76372 2.77161 2.78474 2.79933 2.80321 2.82183 2.82765 2.83521 2.85510 2.86629 2.87954 2.89100 2.91551 2.92096 2.93231 2.96954 2.98072 3.00425 3.02887 3.04395 3.10138 3.11570 3.13174 3.13452 3.15120 3.15502 3.17175 3.17757 3.18281 3.19257 3.21052 3.21946 3.22907 3.23212 3.24140 3.25160 3.25737 3.26374 3.28579 3.29325 3.29589 3.31462 3.32328 3.32701 3.33242 3.34707 3.35281 3.36546 3.37068 3.37211 3.38194 3.38399 3.39249 3.39793 3.41163 3.41365 3.41812 3.42884 3.44112 3.44683 3.45123 3.45869 3.46340 3.47044 3.47829 3.48205 3.48848 3.49406 3.49777 3.50112 3.51023 3.51928 3.52558 3.53165 3.53857 3.54273 3.55529 3.56025 3.56402 3.57046 3.58051 3.58316 3.59990 3.60646 3.62795 3.62814 3.63274 3.65075 3.66882 3.69722 3.76468 3.82067 3.82268 3.82962 3.83952 3.84287 3.88075 3.89976 3.92848 3.93341 3.94523 3.96054 3.97619 4.00603 4.02324 4.03499 4.04696 4.05468 4.07749 4.08395 4.10063 4.11127 4.12014 4.12888 4.13657 4.13863 4.14510 4.15279 4.15718 4.17766 4.18745 4.19436 4.20672 4.21705 4.22169 4.22962 4.24406 4.25157 4.26657 4.27340 4.29088 4.29982 4.31511 4.32841 4.33756 4.34277 4.35198 4.36050 4.36816 4.38269 4.39345 4.40516 4.42062 4.43170 4.44123 4.46421 4.48571 4.62500 4.64546 4.64845 4.65055 4.65467 4.66972 4.67888 4.72957 4.73946 4.76657 4.77523 4.78397 4.79464 4.80920 4.84566 4.85038 4.85910 4.86198 4.87884 4.88633 4.89025 4.90050 4.91043 4.91767 4.93290 4.93908 4.95533 4.96828 5.02031 5.02190 5.02249 5.02571 5.02899 5.03883 5.05145 5.05771 5.07560 5.09872 5.15778 5.16083 5.16687 5.17232 5.18452 5.18542 5.19123 5.19935 5.21218 5.22529 5.23387 5.23915 5.25021 5.25237 5.25930 5.26165 5.27219 5.27689 5.28672 5.29127 5.30412 5.30826 5.31374 5.32151 5.32452 5.32805 5.33649 5.34007 5.34598 5.35256 5.36310 5.36375 5.37525 5.37712 5.38516 5.39099 5.40016 5.40511 5.41000 5.41348 5.41772 5.41815 5.42197 5.44061 5.44349 5.44557 5.45298 5.46495 5.46672 5.47405 5.47865 5.48695 5.48861 5.49989 5.51970 5.53642 5.54684 5.56604 5.57704 5.57974 5.58760 5.58925 5.59282 5.59565 5.59903 5.60127 5.60556 5.60908 5.61259 5.61751 5.62169 5.62197 5.64046 5.64399 5.64828 5.65631 5.66286 5.67647 5.69297 5.70247 5.70424 5.71471 5.72237 5.73491 5.73886 5.76663 5.77439 5.80306 5.80773 5.81793 5.84479 5.86869 5.87291 5.90007 5.91844 5.93209 5.94720 5.95267 5.96944 5.98380 5.99435 6.02032 6.93817 6.94167 6.95396 6.96083 6.97557 6.98023 6.98844 6.99324 6.99726 7.00075 7.00471 7.01445 7.02439 7.02913 7.03623 7.03810 7.04493 7.04850 7.05916 7.07672 7.09655 7.09838 7.10497 7.11087 7.13036 7.15287 7.15793 7.20188 14.35029 14.35444 14.36551 14.37644 14.37966 14.38281 14.38598 14.38762 14.39013 14.39570 14.40057 14.40133 14.40492 14.40719 14.40752 14.41045 14.41176 14.41479 14.41803 14.42277 14.42645 14.42701 14.43449 14.43657 14.43919 14.44351 14.45210 14.45729 14.46625 14.47031 14.47275 14.48011 14.48193 14.48550 14.49515 14.49748 14.49985 14.50873 14.52658 14.53912 14.55596 14.55779 14.66621 14.67158 14.67446 14.67570 14.67920 14.68204 14.68831 14.69506 14.69837 14.70389 14.71526 14.71920 14.75256 14.77431 15.05938 15.06191 15.06641 15.06730 15.06927 15.07161 15.07695 15.08218 15.08415 15.08572 15.08865 15.08977 15.10827 15.14117 50.00721 50.01279 50.02225 50.03311 50.03434 50.04152 50.05344 50.06174 50.06885 50.07607 50.09813 50.10666 50.12454 50.13323 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 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 H H -0.810990 0.446244 0.291625 -0.791487 0.288947 -0.879427 0.468521 0.484009 0.438468 -0.871341 0.435882 -0.791819 0.481190 -0.806204 0.496478 0.304918 -0.880818 0.448007 0.464920 -0.769646 0.404774 0.359321 -0.812220 0.299644 0.488575 -0.689119 0.387991 0.327371 -0.832950 0.426115 0.388916 -0.751555 0.294713 0.447021 -0.760174 0.470020 0.290442 -0.848231 0.460801 0.509789 0.381220 0.310058 -0.00000 -2.6741 4.6759 -1.5878 5.6157 -120.9202 -98.8247 -94.6959 -3.0575 16.7199 -6.4432 -16.1066 5.9889 10.1177 -3.0575 16.7199 -6.4432 -4.7157 57.0354 6.5085 -9.3778 107.2135 -12.0898 -52.8476 14.0390 -42.4391 -46.0021 -4421.3765 -1886.7867 -1110.8611 250.1879 224.6469 -109.6844 -163.7208 150.7719 -39.8371 -1024.3425 -807.6410 -398.4468 73.1107 56.1817 -69.6656 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF157 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7785507 RMSD=6.745e-09 Dipole=-1.7726967,1.1231593,-0.6909935 Quadrupole=-6.5891167,-0.462756,7.0518727,-6.968542,13.9121123,1.9384788 PG=C01 [X(H28O14)] 0 -0.1280236784 -1.3011426284 -1.2033421106 0 -0.0031673497 -1.466332964 2.0440834222 0 4.2420169578 3.3412767845 0.2924943313 0 -4.0658285365 -2.622030475 -0.7651513142 0 -4.1897908471 -3.03220642 -1.6298764959 0 1.4537457156 1.8333907503 0.8420391202 0 1.2881451495 1.6309539696 -0.1062754435 0 -3.2609812656 -3.0485045027 -0.3909306533 0 1.5066532453 0.9494149746 1.2671586411 0 -0.9219382074 -1.7679446761 2.200369457 0 -1.4649883822 -0.9581779088 2.123685719 0 4.1407151143 2.412274309 0.5334291218 0 3.1820740027 2.3002584009 0.7253112077 0 1.6614159235 -0.7713912614 1.795326757 0 2.1952894764 -1.1123839178 1.036081914 0 2.2155320597 -0.8833235211 2.5781006924 0 -2.6400432575 -0.2354283814 -0.7753377986 0 -3.2369610872 -1.0074630475 -0.8777629867 0 -2.6691995794 -0.0093706434 0.1798321928 0 3.6627507309 0.7706593646 -1.7061262425 0 3.9513744501 1.3584758597 -0.9775215791 0 2.7425705414 1.0439859651 -1.876096251 0 -2.4585152542 0.5478490943 1.8696874014 0 -3.2422922142 0.7574446984 2.3918312169 0 -2.009155717 1.4086502958 1.6767227851 0 -1.737890677 2.2342887929 -1.6419213008 0 -2.193610561 1.3781488267 -1.5005935921 0 -2.291239784 2.7371927535 -2.2518515856 0 -1.1583109501 2.7932281969 1.0688015025 0 -0.2211578119 2.5024020297 1.0892456378 0 -1.4014611906 2.7295063327 0.1236180718 0 -1.6765660827 -3.5769425801 0.2704113977 0 -1.1243377035 -3.3119146308 -0.4784695281 0 -1.4284711258 -2.9314511077 0.9749645197 0 3.0800546637 -1.5924043792 -0.3857215923 0 3.3042073311 -0.7644510621 -0.87266545 0 2.4696751868 -2.0638619623 -0.9665712424 0 0.8704471177 1.2004950493 -1.8266860834 0 0.5745546636 0.2766993969 -1.661125665 0 -1.0321221245 -0.9561737321 -1.0125887658 0 0.0353051499 1.7018672976 -1.9080147995 0 0.2588754152 -1.4701762699 -0.3343273326