Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF316 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:-.678,-1.5691,-3.0451;1.6485,2.1588,-2.803;-.2418,-1.8212,1.1071;2.052,-.8781,-3.0952;1.0929,-1.0387,-3.1538;.782,3.1096,2.1515;1.4052,3.8057,2.3805;2.3274,-1.4273,-2.3379;-.0565,3.5602,1.8934;2.2026,1.6515,-2.202;2.1704,.7279,-2.5536;-1.1266,-2.2554,.9767;-1.2039,-2.9093,1.6797;2.4365,-2.4938,-.8219;3.1346,-3.1485,-.7194;1.6104,-3.0062,-1.0006;.2554,.8096,3.6182;.4638,1.6558,3.1766;.7899,.1625,3.1446;1.2368,-1.0561,1.2245;1.7916,-1.5677,.6037;1.0852,-.1952,.7733;-2.507,-.8392,-1.2149;-2.2021,-1.4106,-.4946;-2.3741,.0613,-.8628;.0431,-3.6465,-1.306;-.4161,-3.3104,-.5177;-.2269,-3.0212,-2.0069;-1.9649,1.5972,.1291;-2.1056,1.119,.9797;-.9975,1.5063,-.0205;-2.174,.1292,2.4351;-1.9506,-.7112,2.0061;-1.3453,.3872,2.8911;.7476,1.328,.0158;1.296,1.5032,-.7888;.9596,2.0149,.6752;-1.5737,4.1072,1.2688;-1.8208,3.2712,.8208;-1.3542,-1.2157,-2.4167;-1.333,4.7011,.5505;-1.1639,-1.8276,-3.8342; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520747/Gau-1763557.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520747/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF316/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 CONF316 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 1 2 3 3 4 4 4 6 6 6 6 8 9 10 10 12 12 14 14 14 16 17 17 17 20 20 22 23 23 23 25 26 26 29 29 29 30 31 32 32 35 35 38 38 5 28 40 42 10 12 20 5 8 11 7 9 18 37 14 38 11 36 13 27 15 16 21 26 18 19 34 21 22 35 24 25 40 29 27 28 30 31 39 32 35 33 34 36 37 39 41 1.8518 1.8411 0.9884 0.9621 0.962 0.9942 1.669 0.9742 0.9752 1.699 0.9619 0.9863 1.8071 1.8465 1.8568 1.7295 0.9887 1.6856 0.9631 1.9624 0.9625 0.9884 1.8183 1.7204 0.977 0.9637 1.8082 0.9771 0.9838 1.7343 0.9687 0.9759 1.7074 1.8736 0.9722 0.9774 0.9859 0.9832 1.817 1.7615 1.7545 0.9697 0.9804 0.9893 0.9755 0.9801 0.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 28 28 40 5 5 8 7 7 7 9 9 18 2 2 11 3 3 13 8 8 8 15 15 16 18 18 19 3 3 21 24 24 25 16 16 27 25 25 30 30 31 30 30 33 22 22 22 31 31 36 6 9 9 39 1 1 1 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 20 20 20 23 23 23 26 26 26 29 29 29 29 29 32 32 32 35 35 35 35 35 35 37 38 38 38 28 40 42 40 42 42 8 11 11 9 18 37 18 37 37 11 36 36 13 27 27 15 16 21 16 21 21 19 34 34 21 22 22 25 40 40 27 28 28 30 31 31 39 39 33 34 34 31 36 37 36 37 37 35 39 41 41 91.4144 126.0951 120.7847 95.2266 111.981 105.7831 103.405 104.0997 105.3734 106.4095 124.134 123.8534 111.4879 98.2483 89.6255 104.5832 105.0907 101.4495 105.7932 90.7087 102.7008 121.3479 95.7947 109.0703 105.838 121.3471 96.2791 103.9518 102.0889 97.8496 102.6101 103.4403 104.7256 103.4789 100.414 111.4388 99.0713 98.0936 103.2861 91.6049 93.352 103.1124 97.4534 93.7326 96.4602 101.7446 103.8315 106.972 113.7582 106.3105 121.0957 99.1225 107.7347 159.564 96.6847 104.1945 104.3749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 12 1 4 6 4 14 6 14 20 23 12 1 25 29 29 17 10 29 1 12 1 4 6 4 14 6 14 20 23 12 1 25 29 29 17 10 29 1 3 5 8 9 11 16 18 21 22 25 27 28 29 30 31 34 36 39 40 3 5 8 9 11 16 18 21 22 25 27 28 29 30 31 34 36 39 40 20 4 14 38 10 26 17 20 35 29 26 26 39 32 35 32 35 38 23 20 4 14 38 10 26 17 20 35 29 26 26 39 32 35 32 35 38 23 1 6 6 1 3 3 1 2 1 2 2 6 30 6 1 2 1 17 2 1 6 6 1 3 3 1 2 1 2 2 6 30 6 1 2 1 17 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.3944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.0018 175.8387 170.1309 177.0445 173.8143 172.255 173.2819 180.2149 182.621 167.2801 167.6177 189.0584 178.387 186.635 176.326 175.1309 169.9176 186.1053 179.1348 170.1223 167.5402 178.3606 180.8485 172.6747 180.8662 166.585 177.313 192.7627 177.2304 179.395 189.4354 187.5526 187.5607 177.2201 177.6685 174.3392 186.6137 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 28 28 40 40 42 42 5 5 28 28 42 42 5 5 40 40 42 42 5 5 8 8 5 5 5 11 11 11 7 7 9 9 37 37 7 7 18 18 37 37 2 2 2 11 11 11 13 13 27 27 7 9 18 3 3 13 13 8 8 15 15 16 16 8 8 15 15 21 21 18 18 19 19 3 3 3 21 21 21 24 24 40 40 25 25 31 31 39 39 25 25 25 30 30 30 39 39 39 30 30 31 31 22 31 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 6 6 6 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 20 20 20 20 20 20 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 35 35 35 4 4 4 4 4 4 23 23 23 23 23 23 26 26 26 26 26 26 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 38 38 38 38 38 38 35 35 35 35 35 35 20 20 20 20 37 37 37 26 26 26 26 20 20 20 20 20 20 26 26 26 26 26 26 32 32 32 32 35 35 35 35 35 35 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 37 37 37 8 11 8 11 8 11 24 25 24 25 24 25 16 27 16 27 16 27 2 36 2 36 15 16 21 15 16 21 19 34 19 34 19 34 39 41 39 41 39 41 22 31 37 22 31 37 21 22 21 22 35 35 35 16 28 16 28 3 22 3 22 3 22 27 28 27 28 27 28 30 33 30 33 31 36 37 31 36 37 30 31 30 31 33 34 33 34 33 34 22 36 37 22 36 37 22 36 37 9 41 9 41 6 6 6 -17.2984 -125.7874 77.7466 -30.7423 -132.3485 119.1625 -77.5222 30.8786 14.1326 122.5335 127.0817 -124.5174 14.0986 113.7688 -112.0508 -12.3805 138.9275 -121.4023 -52.1826 56.3454 -160.1944 -51.6664 133.1799 22.0689 -75.1614 -120.5692 128.3197 31.0894 -99.4569 160.7519 129.3516 29.5604 31.6256 -68.1656 159.85 54.1168 -58.7662 -164.4994 31.6644 -74.0688 146.7485 20.1049 -95.1014 38.5999 -88.0437 156.75 95.5032 -156.2458 -7.7036 100.5474 -175.867 -59.7014 51.9646 4.711 -93.8962 -100.9745 160.4183 97.6733 -7.0891 -110.5849 144.6527 0.9517 -103.8108 -115.7026 -11.4857 118.8676 -136.9155 -6.4678 97.749 19.8673 118.7089 -85.8777 12.9639 17.68 -118.7199 122.4736 124.8623 -11.5376 -130.3441 -27.8775 75.1766 -131.6551 -28.6009 26.3416 131.2981 -66.9589 37.9975 -162.4259 -57.4694 -60.2216 73.7351 -169.2158 32.2708 166.2276 -76.7234 130.002 -96.0412 21.0079 70.1071 174.6875 -33.1245 71.4558 -77.4303 33.3649 160.2733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1284.7889477128 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= 1.44D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 33 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00192 0.00230 0.00291 0.00305 0.00332 0.00348 0.00384 0.00412 0.00444 0.00479 0.00529 0.00572 0.00667 0.00760 0.00779 0.00865 0.00934 0.01091 0.01155 0.01167 0.01370 0.01525 0.01858 0.01936 0.02028 0.02392 0.02660 0.02707 0.02889 0.03034 0.03210 0.03291 0.03458 0.03555 0.03686 0.03850 0.04077 0.04223 0.04368 0.04456 0.04513 0.04676 0.04762 0.04793 0.04919 0.05028 0.05159 0.05244 0.05329 0.05359 0.05596 0.05639 0.05748 0.05892 0.05913 0.06026 0.06040 0.06189 0.06201 0.06386 0.06471 0.06526 0.06612 0.06708 0.06768 0.06943 0.06989 0.07129 0.07187 0.07304 0.07446 0.07483 0.07598 0.07679 0.07850 0.07877 0.08014 0.08124 0.08287 0.08669 0.09000 0.09227 0.09711 0.10016 0.10447 0.10661 0.11658 0.12813 0.13552 0.18931 0.33275 0.42663 0.43481 0.45074 0.47313 0.47770 0.48413 0.48469 0.48644 0.48753 0.49187 0.49283 0.49656 0.50076 0.51044 0.51184 0.51557 0.52059 0.52285 0.53152 0.54105 0.54556 0.54903 0.54950 0.54969 0.55019 0.55152 0.55381 0.85198 -6.71196161e-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 A94 A95 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 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3.43190 3.38226 3.35524 1.84182 1.85631 1.86113 1.84793 1.85848 1.82388 1.52861 2.12537 2.14884 1.63073 2.08777 1.85698 1.81732 1.88098 1.91026 1.85911 2.13822 2.21179 1.96431 1.74883 1.49808 1.83620 1.92073 1.72974 1.86287 1.60530 1.80649 2.13051 1.64977 1.80734 1.85822 2.18580 1.70402 1.82336 1.79782 1.67270 1.78191 1.86553 1.83633 1.81363 1.79989 1.99999 1.74364 1.75706 1.81004 1.55001 1.61741 1.81053 1.68426 1.64598 1.68718 1.73599 1.80832 1.82187 1.99301 1.86564 2.13179 1.73593 1.88500 2.75805 1.68881 1.92891 1.83538 3.02050 3.13145 3.10116 2.93425 3.08179 2.99762 3.04603 3.02567 3.21867 3.19491 2.98837 2.91144 3.23427 3.12603 3.23831 3.02996 3.00755 2.94334 3.21575 3.09651 3.04815 2.93044 3.06848 3.11329 2.95866 3.17794 2.88873 3.04624 3.37790 3.04580 3.09299 3.29038 3.26887 3.25923 3.06277 3.06333 3.09073 3.31084 -0.26914 -2.28130 1.32639 -0.68577 -2.42175 1.84927 -1.23536 0.69947 0.25370 2.18852 2.35684 -1.99152 0.17059 1.93169 -1.95578 -0.19468 2.40981 -2.11228 -0.95090 1.03058 -2.90594 -0.92446 2.27980 0.34309 -1.36715 -2.05111 2.29536 0.58512 -1.87843 2.68810 2.13567 0.41901 0.41292 -1.30374 2.82511 0.94988 -1.01709 -2.89232 0.49718 -1.37805 2.53317 0.39937 -1.67082 0.63337 -1.50043 2.71257 1.58665 -2.78958 -0.23704 1.66991 3.11353 -1.08138 0.87654 0.12934 -1.64682 -1.73839 2.76864 1.73932 -0.14926 -1.92810 2.46652 0.07722 -1.81136 -1.93447 -0.10250 2.15744 -2.29378 -0.12727 1.70470 0.41890 2.12946 -1.42497 0.28560 0.31585 -2.07001 2.12669 2.22687 -0.15900 -2.24547 -0.50171 1.30763 -2.38102 -0.57168 0.39310 2.21730 -1.21349 0.61070 -2.89158 -1.06739 -1.00688 1.30486 -2.91451 0.55721 2.86895 -1.35042 2.24922 -1.72223 0.34159 1.29923 -3.03361 -0.51411 1.43624 -1.28259 0.60744 2.84862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.001604 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.352485e-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 1 2 3 3 4 4 4 6 6 6 6 8 9 10 10 12 12 14 14 14 16 17 17 17 20 20 22 23 23 23 25 26 26 29 29 29 30 31 32 32 35 35 38 38 5 28 40 42 10 12 20 5 8 11 7 9 18 37 14 38 11 36 13 27 15 16 21 26 18 19 34 21 22 35 24 25 40 29 27 28 30 31 39 32 35 33 34 36 37 39 41 1.8147 1.8601 0.9886 0.9648 0.9651 0.9922 1.7197 0.9791 0.9775 1.7401 0.9647 0.9853 1.8332 1.846 1.8667 1.7826 0.9885 1.7586 0.9655 1.9014 0.9651 0.9879 1.829 1.7684 0.9791 0.9727 1.8319 0.9791 0.9861 1.7507 0.975 0.9782 1.738 1.8845 0.9772 0.9784 0.9856 0.9841 1.8161 1.7898 1.7757 0.9746 0.9823 0.9849 0.9779 0.9835 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 28 28 40 5 5 8 7 7 7 9 9 18 2 2 11 3 3 13 8 8 8 15 15 16 18 18 19 3 3 21 24 24 25 16 16 27 25 25 30 30 31 30 30 33 22 22 22 31 31 36 6 9 9 39 1 1 1 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 20 20 20 23 23 23 26 26 26 29 29 29 29 29 32 32 32 35 35 35 35 35 35 37 38 38 38 28 40 42 40 42 42 8 11 11 9 18 37 18 37 37 11 36 36 13 27 27 15 16 21 16 21 21 19 34 34 21 22 22 25 40 40 27 28 28 30 31 31 39 39 33 34 34 31 36 37 36 37 37 35 39 41 41 87.5577 121.7845 123.1429 93.4441 119.5854 106.395 104.1264 107.7674 109.4536 106.5212 122.5047 126.7215 112.5579 100.1994 85.8341 105.2055 110.0497 99.09 106.7331 91.9669 103.5136 122.0683 94.5224 103.5483 106.4705 125.2496 97.6193 104.4721 103.0116 95.8385 102.0962 106.8811 105.2123 103.9128 103.1333 114.584 99.9098 100.6767 103.708 88.8084 92.664 103.7352 96.5136 94.3004 96.6643 99.4599 103.6119 104.3932 114.1913 106.8917 122.1405 99.4576 108.0019 158.0242 96.7527 110.5202 105.1549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 12 1 4 6 4 14 6 14 20 23 12 1 25 29 29 17 10 29 1 12 1 4 6 4 14 6 14 20 23 12 1 25 29 29 17 10 29 3 5 8 9 11 16 18 21 22 25 27 28 29 30 31 34 36 39 40 3 5 8 9 11 16 18 21 22 25 27 28 29 30 31 34 36 39 20 4 14 38 10 26 17 20 35 29 26 26 39 32 35 32 35 38 23 20 4 14 38 10 26 17 20 35 29 26 26 39 32 35 32 35 38 1 6 6 1 3 3 1 2 1 2 2 6 30 6 1 2 1 17 2 1 6 6 1 3 3 1 2 1 2 2 6 30 6 1 2 1 17 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.0612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.4187 177.683 168.1181 176.5761 171.7478 174.5246 173.3503 184.4225 183.0549 171.212 166.8402 185.322 179.1136 185.5416 173.5976 172.3356 168.6675 184.2599 177.4219 174.6673 167.8947 175.8024 178.3781 169.503 182.0763 165.5258 174.5275 193.5512 174.524 177.2054 188.5134 187.2837 186.7453 175.4834 175.5141 177.0702 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 28 28 40 40 42 42 5 5 28 28 42 42 5 5 40 40 42 42 5 5 8 8 5 5 5 11 11 11 7 7 9 9 37 37 7 7 18 18 37 37 2 2 2 11 11 11 13 13 27 27 7 9 18 3 3 13 13 8 8 15 15 16 16 8 8 15 15 21 21 18 18 19 19 3 3 3 21 21 21 24 24 40 40 25 25 31 31 39 39 25 25 25 30 30 30 39 39 39 30 30 31 31 22 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 6 6 6 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 20 20 20 20 20 20 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 35 35 4 4 4 4 4 4 23 23 23 23 23 23 26 26 26 26 26 26 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 38 38 38 38 38 38 35 35 35 35 35 35 20 20 20 20 37 37 37 26 26 26 26 20 20 20 20 20 20 26 26 26 26 26 26 32 32 32 32 35 35 35 35 35 35 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 37 37 8 11 8 11 8 11 24 25 24 25 24 25 16 27 16 27 16 27 2 36 2 36 15 16 21 15 16 21 19 34 19 34 19 34 39 41 39 41 39 41 22 31 37 22 31 37 21 22 21 22 35 35 35 16 28 16 28 3 22 3 22 3 22 27 28 27 28 27 28 30 33 30 33 31 36 37 31 36 37 30 31 30 31 33 34 33 34 33 34 22 36 37 22 36 37 22 36 37 9 41 9 41 6 6 -15.4174 -130.712 76.0005 -39.2942 -138.701 106.0043 -70.7537 40.1036 14.5333 125.3906 134.9967 -114.1461 9.7769 110.6915 -112.0643 -11.1498 138.0701 -121.0153 -54.4877 59.0363 -166.5051 -52.9811 130.6241 19.6595 -78.3141 -117.524 131.5113 33.5377 -107.614 154.0274 122.3655 24.0069 23.6609 -74.6977 161.8963 54.4632 -58.2426 -165.6757 28.5191 -78.914 145.1342 22.8583 -95.7429 36.2901 -85.9858 155.413 90.9078 -159.8359 -13.5867 95.6696 178.3789 -61.9723 50.2193 7.4281 -94.3449 -99.5814 158.6456 99.6498 -8.5523 -110.4721 141.3258 4.4236 -103.7785 -110.8515 -5.8858 123.602 -131.4323 -7.3113 97.6544 23.9966 121.9993 -81.6508 16.352 18.1035 -118.6019 121.8536 127.5954 -9.11 -128.6546 -28.7411 74.9267 -136.4202 -32.7523 22.5251 127.0456 -69.5188 35.0017 -165.6619 -61.1414 -57.6989 74.76 -166.9967 31.9149 164.3737 -77.3829 128.8714 -98.6698 19.5735 74.4254 -173.8298 -29.4713 82.2734 -73.4975 34.7999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0452197358 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:-.678,-1.5691,-3.0451;1.6485,2.1588,-2.803;-.2418,-1.8212,1.1071;2.052,-.8781,-3.0952;1.0929,-1.0387,-3.1538;.782,3.1096,2.1515;1.4052,3.8057,2.3805;2.3274,-1.4273,-2.3379;-.0565,3.5602,1.8934;2.2026,1.6515,-2.2021;2.1704,.7279,-2.5536;-1.1266,-2.2554,.9767;-1.2039,-2.9093,1.6797;2.4365,-2.4938,-.8219;3.1346,-3.1485,-.7194;1.6104,-3.0062,-1.0006;.2554,.8096,3.6182;.4638,1.6558,3.1766;.7899,.1625,3.1446;1.2368,-1.0561,1.2245;1.7916,-1.5677,.6037;1.0852,-.1952,.7733;-2.507,-.8392,-1.2149;-2.2021,-1.4106,-.4946;-2.3741,.0613,-.8628;.0431,-3.6465,-1.306;-.4161,-3.3104,-.5177;-.2269,-3.0212,-2.0069;-1.9649,1.5972,.1291;-2.1055,1.119,.9797;-.9975,1.5063,-.0206;-2.174,.1292,2.4351;-1.9506,-.7112,2.0061;-1.3453,.3872,2.8911;.7476,1.328,.0158;1.296,1.5032,-.7888;.9596,2.0148,.6752;-1.5737,4.1072,1.2688;-1.8208,3.2712,.8209;-1.3542,-1.2157,-2.4167;-1.333,4.7011,.5505;-1.1639,-1.8276,-3.8342; 0.000000 4.400967 0.000000 4.182606 5.890889 0.000000 2.816529 3.077488 4.879589 0.000000 1.851779 3.264314 4.533035 0.974241 0.000000 7.143252 5.118736 5.143184 6.711379 6.741701 0.000000 7.916106 5.444246 5.999703 7.234613 7.361617 0.961943 0.000000 3.090714 3.679313 4.315534 0.975200 1.529928 6.567078 7.106190 0.000000 7.147367 5.189137 5.441772 7.002212 6.924231 0.986263 1.560154 6.961504 0.000000 4.402306 0.962033 5.383761 2.686821 3.061705 4.805984 5.126039 3.084277 5.051703 0.000000 3.692088 1.543371 5.071281 1.699025 2.154601 5.453264 5.865459 2.171683 5.723397 0.988692 0.000000 4.104513 6.439924 0.994182 5.346145 4.844301 5.814323 6.716949 4.858253 5.983898 6.037513 5.677512 0.000000 4.939200 7.342721 1.561173 6.125846 5.668865 6.355576 7.238022 5.550403 6.573927 6.889977 6.521960 0.963142 0.000000 3.936745 5.117902 3.368451 2.815449 3.059513 6.555679 7.141613 1.856836 7.087988 4.375286 3.667374 3.998442 4.436507 0.000000 4.736994 5.892116 4.061696 3.459969 3.813933 7.275997 7.807695 2.496733 7.875043 5.109426 4.395514 4.672484 4.963354 0.962475 0.000000 3.388490 5.470556 3.045819 3.018478 2.962253 6.929987 7.607573 2.189812 7.366917 4.846397 4.082772 3.459007 3.887600 0.988359 1.556422 0.000000 7.136409 6.707638 3.670705 7.151625 7.069406 2.778266 3.439546 6.691163 3.261634 6.194777 6.462588 4.275687 4.440409 5.948408 6.539871 6.142390 0.000000 7.100185 6.116495 4.107378 6.948263 6.908618 1.807118 2.478282 6.586949 2.354595 5.652686 6.050499 4.760927 5.085456 6.090845 6.737376 6.363751 0.977011 0.000000 6.592800 6.332110 3.025091 6.450637 6.418999 3.109946 3.772926 5.911755 3.718377 5.727024 5.890229 3.770830 3.944259 5.049745 5.602672 5.281678 0.963688 1.528812 0.000000 4.707330 5.169731 1.668952 4.399602 4.380676 4.291815 5.000193 3.744072 4.840547 4.472715 4.281231 2.661832 3.098087 2.773797 3.429015 2.982171 3.189603 3.429663 2.317625 0.000000 4.405979 5.051015 2.110037 3.771702 3.858345 5.029085 5.672644 2.993348 5.601239 4.289997 3.922016 3.021251 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3.513157 1.829015 2.512792 2.191002 3.813233 4.081483 2.856327 0.979131 0.000000 4.466151 4.409022 2.216843 3.879883 3.901743 3.585471 4.332752 3.430992 4.090213 3.708569 3.576539 3.105247 3.776459 3.125765 3.939683 3.397056 2.930716 2.925278 2.153555 0.986065 1.561314 0.000000 2.716522 5.479810 3.276546 4.783391 3.969041 6.106286 7.047078 4.868471 5.929009 5.428916 5.053759 2.847404 3.687103 5.184574 6.086701 4.631955 5.560427 5.663188 5.190291 4.329800 4.622262 4.031169 0.000000 3.033622 5.849489 2.415684 4.845396 4.109873 5.958455 6.908279 4.732396 5.893665 5.639874 5.226241 1.882930 2.712772 4.696484 5.559770 4.109966 4.989980 5.239196 4.563994 3.697773 4.016252 3.593778 0.975040 0.000000 3.273087 5.076816 3.401289 4.933607 4.221780 5.307370 6.243450 5.058808 5.047378 5.061617 4.859904 3.163780 4.035599 5.454778 6.395870 5.055399 5.062062 5.036846 4.805864 4.206461 4.646286 3.742839 0.978241 1.538292 0.000000 2.820893 6.339664 3.012967 3.785355 3.264660 7.623465 8.447058 3.302417 7.912855 5.883425 5.075004 2.868117 3.263527 2.739789 3.265256 1.768354 6.350977 6.739662 5.534549 3.822827 3.353616 4.158718 3.688153 3.168399 4.390308 0.000000 3.083709 6.395233 2.174724 4.210025 3.664876 7.025734 7.884217 3.719581 7.279671 5.930097 5.233816 1.901417 2.324998 3.025217 3.653604 2.162596 5.585094 6.029191 4.828035 3.305506 3.065473 3.687819 3.153155 2.450494 3.807522 0.977216 0.000000 1.860085 5.704721 3.366687 3.236611 2.542695 7.528068 8.360300 2.993288 7.741194 5.364838 4.535384 3.216867 3.812625 3.027617 3.681038 2.173827 6.590909 6.856796 5.811778 4.084681 3.660260 4.191922 3.208769 2.937546 3.927440 0.978437 1.538002 0.000000 4.787042 4.893297 3.971171 5.675314 5.212446 3.744993 4.653713 5.783256 3.295876 4.872067 5.031119 4.062436 4.857182 6.162049 7.103805 6.028526 4.142662 3.839482 4.178269 4.247698 4.937391 3.576201 2.845549 3.090196 1.884503 5.802118 5.149272 5.440463 0.000000 5.130346 5.633512 3.470584 6.072314 5.612555 3.726934 4.673008 6.031050 3.361116 5.481099 5.576772 3.513552 4.192229 6.109542 7.014985 5.937446 3.507825 3.386690 3.617935 3.935376 4.728101 3.448422 2.927432 2.887029 2.108430 5.668069 4.896805 5.462198 0.985583 0.000000 4.469721 4.099753 3.648766 4.915972 4.574269 3.232224 4.133419 5.000496 2.987533 3.975175 4.161889 3.955115 4.802389 5.434329 6.370607 5.419358 3.809093 3.423839 3.698514 3.580745 4.217850 2.786297 3.033265 3.187505 2.166124 5.448713 4.873344 5.091865 0.984050 1.549286 0.000000 5.967999 7.021346 2.974908 6.913174 6.485070 4.290360 5.192819 6.634046 4.150039 6.686372 6.674202 2.916044 3.210913 6.192476 6.980295 5.963057 2.808268 3.171397 3.024525 3.765389 4.645936 3.713895 3.690073 3.188714 3.245500 5.651707 4.728553 5.744624 2.770239 1.789807 3.095491 0.000000 5.292297 6.873556 2.173775 6.356547 5.884229 4.803039 5.728267 6.027483 4.775021 6.499551 6.346399 1.962081 2.288025 5.494824 6.269437 5.166094 3.122708 3.600775 3.039763 3.308635 4.083829 3.397005 3.130786 2.449304 2.917878 4.738250 3.796184 4.886927 3.008216 2.135001 3.213121 0.974644 0.000000 6.286646 6.866190 2.915915 6.830768 6.535980 3.609536 4.467142 6.478846 3.639498 6.433649 6.484155 3.160402 3.419192 5.936709 6.680028 5.852877 1.831892 2.263181 2.159750 3.290721 4.241396 3.270654 4.292479 3.745574 3.804816 5.830852 4.939731 5.985736 3.074710 2.178593 3.141527 0.982309 1.538018 0.000000 4.592283 3.213483 3.606731 3.989501 3.998991 2.776993 3.519073 3.949015 3.051142 2.735904 3.003235 4.280121 5.093767 4.390107 5.255707 4.676255 3.563856 3.079424 3.180469 2.732068 3.197096 1.750682 4.082330 4.038410 3.476105 5.275155 4.868651 5.004620 2.752538 3.063037 1.775692 4.077485 4.053705 3.737151 0.000000 4.452578 2.277653 4.266149 3.420391 3.568719 3.399686 3.980604 3.535636 3.682648 1.758590 2.149225 4.936267 5.785694 4.340927 5.179070 4.712892 4.468965 3.950204 4.022662 3.293058 3.505459 2.334084 4.481812 4.556833 3.946773 5.438269 5.199496 5.061668 3.415813 3.893056 2.446180 5.021162 4.937298 4.715901 0.984871 0.000000 5.566170 3.716613 4.152688 4.849884 4.940007 1.845954 2.543196 4.770996 2.241068 3.246841 3.709812 4.872002 5.600966 5.079410 5.880399 5.450047 3.201981 2.505276 3.020599 3.132394 3.718117 2.239639 4.860587 4.781648 4.162565 6.132654 5.669793 5.928849 3.038162 3.265280 2.163322 4.176874 4.349518 3.677575 0.977874 1.587918 0.000000 7.375896 5.907260 6.069810 7.639175 7.423135 2.752491 3.272349 7.748730 1.782554 5.927071 6.488674 6.374644 7.016427 8.115138 8.990332 8.230036 4.455194 3.741009 4.949479 5.822355 6.638857 5.092406 5.630041 5.804851 4.664837 8.348078 7.677363 8.053102 2.786339 3.023381 2.979944 4.167353 4.890299 4.048555 3.891737 4.481935 3.408524 0.000000 6.461115 5.434268 5.341527 6.930879 6.631913 2.959919 3.683048 7.055792 2.134706 5.463477 5.913735 5.577338 6.270454 7.449920 8.355843 7.484596 4.263201 3.662916 4.621969 5.256197 6.045262 4.520022 4.654847 4.868153 3.686509 7.486229 6.821404 7.159983 1.816142 2.162372 2.129496 3.558363 4.177872 3.585066 3.357679 3.985990 3.103316 0.983465 0.000000 0.988606 4.685456 3.799739 3.414217 2.481995 6.749492 7.618986 3.663749 6.713845 4.658415 4.051553 3.592006 4.458616 4.393730 5.259914 3.834003 6.429873 6.467765 5.859036 4.490416 4.429108 4.159972 1.738004 2.177489 2.322124 2.989798 2.933653 2.158287 3.957020 4.264628 3.774177 5.129079 4.490238 5.533594 4.219678 4.258832 5.160586 6.639418 5.694174 0.000000 7.584016 5.690757 6.755858 7.765690 7.572906 3.245423 3.612252 7.981764 2.305473 5.843045 6.489368 7.068701 7.772875 8.544192 9.430090 8.687891 5.292503 4.514553 5.720328 6.433633 7.180792 5.620478 6.034832 6.333038 5.057389 8.830977 8.229035 8.448358 3.247556 3.707180 3.382449 5.035518 5.698497 4.949478 4.204170 4.608916 3.745285 0.965162 1.547592 6.897607 0.000000 0.964798 5.052634 5.139906 3.429766 2.477563 8.094768 8.914831 3.883274 8.078319 5.148128 4.405668 4.926882 5.709016 4.912186 5.640513 4.325924 7.901542 7.918107 7.268991 5.720582 5.452781 5.417085 3.180977 3.644239 3.793634 3.451002 3.791834 2.482502 5.391875 5.790358 5.176199 6.687169 6.020692 7.086911 5.435048 5.247807 6.401482 7.988897 7.059103 1.564166 8.135417 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:-2.9753,.2199,1.9817;-.5863,3.959,.967;-.6068,-1.8507,-.9011;-3.0111,2.1931,.008;-2.9916,1.5435,.7403;3.5019,1.2655,-1.15;4.0643,1.8715,-1.6472;-3.0135,1.6423,-.7995;3.9273,1.1475,-.2692;-.6717,3.5933,.078;-1.5367,3.1148,.0764;-.8235,-2.5608,-.2429;-.874,-3.39,-.735;-2.9462,.2919,-2.0867;-3.5423,.2772,-2.8455;-3.2571,-.4167,-1.4725;2.5048,-1.1627,-2.1498;2.8915,-.3134,-1.8534;1.5616,-.9666,-2.2841;-.2785,-.4757,-1.8804;-1.1788,-.1773,-2.1235;.0735,.2245,-1.282;-.7823,-1.3446,2.3313;-.8199,-1.861,1.5051;.0862,-.8962,2.2891;-3.5082,-1.5564,-.1439;-2.6364,-1.9978,-.134;-3.4703,-.951,.6238;1.7876,-.2333,1.8231;1.9473,-1.0608,1.312;1.4142,.3855,1.1552;2.0467,-2.5125,.2698;1.0867,-2.6628,.1933;2.2822,-2.0839,-.5821;.8841,1.3639,-.2285;.407,2.2179,-.1143;1.7538,1.5552,-.6326;4.359,.7595,1.4162;3.4759,.4219,1.687;-2.1515,-.2827,2.1962;4.4877,1.568,1.9273;-3.4937,.2529,2.7947; 0.4022746 0.2430218 0.2205711 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= 485 485 485 485 485 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= 1.49D-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= 484 484 484 484 484 MxSgAt= 42 MxSgA2= 42. 1 -8.44328044e-01 1.45075934e+00 -4.74781300e-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 0.003145677 -0.000022877 0.000229054 -0.001302114 0.002595336 -0.002354483 0.000368910 -0.000009038 0.000536091 0.001807266 0.000903548 -0.001698316 -0.003820598 -0.001240519 -0.000325556 0.000196907 -0.002848981 0.000005724 0.001943228 0.001820837 0.001003289 0.001263875 -0.001960367 0.002351622 -0.000607505 0.000924974 -0.000094335 0.002250323 0.001170356 0.000874505 0.000173690 -0.001480862 -0.000793315 -0.002416972 0.001096799 -0.002414419 -0.000814443 -0.001627138 0.001416067 0.000614994 0.002176964 -0.000150594 0.002514837 -0.001485594 0.000253553 -0.000688048 -0.001102385 -0.000109009 -0.002224351 0.000091497 0.002399043 0.000825472 0.003147377 -0.001523725 0.002337594 -0.003693050 -0.002458932 0.000339312 0.000109752 0.003715354 0.000999822 -0.000791162 -0.001471149 0.000105757 0.001934102 -0.000845420 -0.001525900 -0.000535680 -0.002193699 0.001854155 -0.002818894 0.003915288 0.000127304 0.003568859 0.001430015 0.000704580 -0.002185386 -0.000635861 -0.002318952 0.001256086 0.003354356 -0.000440462 0.001758003 -0.002284386 -0.001963906 0.000378654 -0.000810399 -0.000489445 -0.000088317 0.000286088 0.001553356 0.000037268 -0.000484173 -0.002267317 0.001183584 0.000763428 0.000580658 -0.003909385 -0.002441935 0.001408933 0.000701492 0.001483073 -0.000642813 -0.001034650 0.000005265 -0.000066666 0.000010554 0.000878300 0.000364774 0.001660218 0.001650097 -0.000795001 0.001181550 0.002222821 -0.001060129 -0.003249900 -0.001273643 -0.001047186 0.000177838 0.000295667 0.000216354 0.002724326 -0.001966448 -0.001205971 -0.000525789 -0.002738902 0.003915288 0.001697164 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74345713127 -1070.74345781746 -0.000000686181 -1070.74345781865 -0.000000001195 -1070.74345782471 -0.000000006063 -1070.74345782496 -0.000000000247 -1070.74345782 5 1.067079675062e+03 -5.099710411312e+03 1.677226950409e+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) PT36524.700S Tue Nov 5 08:26:25 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 -0.779561 0.314397 0.471322 -0.730160 0.378894 -0.770782 0.348512 0.364327 0.416876 -0.766716 0.432415 -0.817170 0.334826 -0.759804 0.342434 0.402607 -0.688595 0.395492 0.313593 -0.816174 0.419154 0.383350 -0.740407 0.347309 0.412137 -0.726046 0.372149 0.380852 -0.843613 0.412720 0.394691 -0.768869 0.369401 0.390424 -0.861905 0.511655 0.387784 -0.725139 0.421731 0.430555 0.311054 0.334279 -0.00000 -19.13200 -19.12977 -19.12895 -19.12755 -19.12529 -19.12146 -19.11997 -19.11862 -19.11751 -19.11698 -19.11669 -19.11598 -19.11552 -19.11452 -1.03073 -1.02541 -1.02065 -1.01930 -1.01598 -1.01281 -1.01034 -1.00775 -1.00438 -1.00314 -0.99899 -0.99417 -0.99114 -0.98932 -0.54811 -0.54433 -0.54282 -0.53951 -0.53664 -0.53324 -0.52943 -0.52866 -0.52540 -0.52484 -0.52310 -0.52190 -0.51848 -0.51815 -0.44461 -0.43744 -0.42278 -0.42005 -0.41927 -0.40785 -0.40628 -0.40234 -0.39758 -0.38865 -0.38764 -0.38399 -0.37558 -0.36479 -0.33133 -0.32999 -0.32896 -0.32765 -0.32510 -0.32400 -0.32247 -0.32101 -0.31979 -0.31885 -0.31730 -0.31626 -0.31507 -0.31355 -0.00077 0.02489 0.03561 0.04377 0.05576 0.06368 0.07226 0.08018 0.08710 0.09880 0.09947 0.10760 0.10884 0.11507 0.11877 0.12751 0.13031 0.13944 0.14006 0.14449 0.14680 0.15481 0.15597 0.16240 0.16646 0.17249 0.17970 0.18237 0.18647 0.18981 0.19390 0.19739 0.20138 0.20311 0.20966 0.21290 0.21616 0.22135 0.22586 0.22820 0.23403 0.24107 0.24280 0.24564 0.24776 0.25075 0.25540 0.25943 0.26393 0.26728 0.27094 0.27385 0.27458 0.27674 0.27882 0.28167 0.28461 0.28802 0.28841 0.28946 0.29752 0.30071 0.30537 0.30792 0.31371 0.31742 0.33804 0.35012 0.35964 0.37379 0.39233 0.39586 0.41235 0.41926 0.44138 0.46456 0.47134 0.47256 0.48280 0.48806 0.49876 0.50804 0.51324 0.51840 0.52946 0.53424 0.54502 0.55265 0.55408 0.55998 0.56117 0.56902 0.57495 0.58083 0.58233 0.59133 0.60445 0.61402 0.62180 0.62618 0.63337 0.63465 0.64216 0.66117 0.66465 0.68539 0.68672 0.69511 0.70747 0.71425 0.72443 0.74295 0.93946 0.94290 0.95042 0.96573 0.96760 0.97185 0.97509 0.98586 0.99140 0.99829 1.00298 1.01485 1.02632 1.02677 1.04029 1.04550 1.04757 1.04937 1.05552 1.06130 1.06393 1.06830 1.07125 1.07817 1.08683 1.09030 1.09143 1.10252 1.10621 1.11108 1.11785 1.12754 1.13248 1.13550 1.14613 1.14840 1.15744 1.17072 1.17655 1.18501 1.19680 1.20521 1.23808 1.25032 1.25820 1.26682 1.27977 1.28780 1.29036 1.29682 1.29892 1.31470 1.32777 1.33202 1.33845 1.34302 1.35003 1.35657 1.36374 1.36891 1.37974 1.39014 1.39303 1.39504 1.40370 1.41655 1.42361 1.42881 1.44746 1.44959 1.46195 1.46634 1.47324 1.48692 1.49955 1.50625 1.51088 1.52640 1.53608 1.54122 1.55141 1.56949 1.58817 1.59949 1.60522 1.61357 1.62080 1.62388 1.62891 1.63664 1.64143 1.65102 1.65401 1.66944 1.68345 1.69962 1.70087 1.71475 1.73604 1.75059 1.75183 1.76539 1.77982 1.78486 1.79793 1.80222 1.81065 1.82284 1.83486 1.84674 1.85782 1.91689 2.02259 2.02852 2.03270 2.04709 2.04854 2.05984 2.15843 2.19673 2.22091 2.25528 2.26182 2.28061 2.30076 2.32096 2.32757 2.33601 2.34396 2.35210 2.35540 2.36395 2.37634 2.39511 2.41115 2.42458 2.45716 2.46880 2.48178 2.49074 2.53175 2.55266 2.56577 2.58935 2.61293 2.64023 2.67109 2.68732 2.69558 2.70539 2.70783 2.72922 2.73368 2.74180 2.74998 2.75906 2.76738 2.77082 2.78238 2.79602 2.80252 2.82345 2.83275 2.83546 2.85271 2.88805 2.90221 2.90687 3.06752 3.07318 3.07570 3.09136 3.09472 3.09601 3.09965 3.10723 3.11209 3.11436 3.12145 3.12646 3.12970 3.13018 3.13421 3.13722 3.14298 3.15294 3.15563 3.15610 3.16638 3.17137 3.17252 3.17977 3.18600 3.19772 3.21388 3.22231 3.29614 3.30079 3.30828 3.31518 3.31822 3.32456 3.33806 3.34446 3.35458 3.35793 3.36771 3.37081 3.39406 3.41780 3.68215 3.68909 3.70178 3.70294 3.70749 3.72361 3.72833 3.73653 3.74771 3.75643 3.76256 3.76740 3.82617 3.83188 3.90649 3.91605 3.91976 3.92659 3.93067 3.93636 3.93811 3.94607 3.95247 3.95984 3.97251 3.98003 4.01657 4.03219 5.00916 5.01155 5.02051 5.02678 5.02959 5.03241 5.03861 5.05118 5.05366 5.05741 5.10956 5.11388 5.14305 5.21863 5.34962 5.38778 5.40329 5.41449 5.42145 5.44126 5.44963 5.45992 5.46971 5.47226 5.49262 5.51426 5.53186 5.55152 5.65792 5.65842 5.66931 5.67220 5.67885 5.68786 5.71065 5.71802 5.72866 5.74876 5.75251 5.75786 5.78619 5.79627 49.86969 49.89118 49.91181 49.91486 49.91675 49.92358 49.92735 49.93149 49.93508 49.95431 49.95668 49.96474 49.97076 49.99436 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 -0.782664 0.316424 0.452129 -0.754606 0.394664 -0.757918 0.352124 0.366893 0.405704 -0.755659 0.421793 -0.798575 0.348853 -0.749049 0.349704 0.389211 -0.718978 0.395584 0.332692 -0.812763 0.438670 0.374895 -0.761775 0.356953 0.408195 -0.736382 0.379896 0.375926 -0.825709 0.406825 0.393549 -0.765632 0.372059 0.381452 -0.841635 0.488960 0.386864 -0.737857 0.420680 0.425714 0.316756 0.346036 -0.00000 -7.99704076e-01 1.46384992e+00 -2.97405843e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0326 3.7207 -0.7559 4.3066 -102.4928 -100.0756 -93.2579 30.8998 1.3329 12.8686 -3.8840 -1.4668 5.3508 30.8998 1.3329 12.8686 6.2780 -19.2580 -4.2889 36.3948 104.3862 -11.3842 -68.1664 49.0300 10.7748 -15.7610 -3794.4474 -1784.8886 -1261.5795 371.6529 -63.7624 266.5519 199.8692 66.5502 34.9441 -992.8152 -577.3719 -482.3813 -13.9242 11.8995 81.8577 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7434578 6.96E-9 1.005E-5 -13.118075,22.4738069,-9.3557319,2.8333721,13.8673307,-7.0917043 C01 [X(H28O14)] 1.2930642 0.2115456 -1.0742751 -0.000019430 -0.000008128 -0.000012090 0.000008368 -0.000001976 0.000008488 -0.000018042 -0.000003313 -0.000005594 -0.000007102 0.000000298 0.000002736 0.000035353 0.000009458 -0.000001119 -0.000021787 -0.000000453 0.000001548 -0.000011869 -0.000000145 -0.000000839 0.000002299 0.000007982 0.000002545 -0.000004442 -0.000002564 0.000006640 -0.000014844 -0.000014092 0.000009002 0.000015352 0.000016970 0.000001482 0.000015986 0.000006950 0.000007448 0.000001739 -0.000003598 -0.000013712 0.000002417 0.000005404 -0.000000639 -0.000000755 0.000004939 0.000013255 0.000009921 0.000003728 -0.000009675 -0.000018792 0.000000063 -0.000009084 -0.000006847 -0.000007173 0.000002805 -0.000005031 0.000005994 0.000006765 0.000001935 0.000011738 -0.000013616 -0.000001182 0.000002406 0.000018976 -0.000002987 -0.000007177 0.000017097 0.000002678 -0.000000395 0.000012707 0.000001607 -0.000000060 -0.000023663 0.000000201 -0.000013477 -0.000007822 0.000005068 0.000009197 0.000009700 0.000012580 -0.000010509 -0.000016243 0.000009538 -0.000009906 0.000014150 -0.000003333 -0.000002762 -0.000005273 -0.000006246 0.000002144 -0.000002589 0.000009964 -0.000002250 -0.000001204 -0.000010599 -0.000019115 -0.000011933 -0.000001836 0.000008310 -0.000002274 0.000009923 0.000000740 0.000001177 -0.000008956 -0.000005724 -0.000015021 0.000001167 0.000017487 0.000011097 -0.000003167 0.000008430 0.000009637 0.000000374 -0.000002014 -0.000017372 -0.000005251 -0.000003047 0.000004270 0.000016695 -0.000008247 0.000002721 -0.000014573 -0.000006716 0.000006356 0.000023907 0.000010602 -0.000000841 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:-.6904,-1.6387,-3.1085;1.7656,2.1919,-2.9957;-.2828,-1.8054,1.1358;2.0109,-.9477,-2.9828;1.0566,-1.1493,-3.0687;.8094,3.1341,2.1665;1.4209,3.8065,2.4902;2.2991,-1.4804,-2.2155;-.0353,3.5985,1.9626;2.2466,1.6891,-2.327;2.1644,.7438,-2.6045;-1.1612,-2.2404,.9814;-1.2698,-2.9017,1.6765;2.4587,-2.5624,-.7028;3.1706,-3.2068,-.6065;1.6371,-3.0785,-.8891;.3533,.6624,3.4205;.5447,1.5426,3.0369;.7954,.0353,2.8227;1.2134,-.9604,1.2028;1.79,-1.5193,.6426;1.0926,-.1235,.6956;-2.4114,-.8446,-1.1625;-2.0799,-1.3876,-.4236;-2.3145,.0742,-.8411;-.0035,-3.6373,-1.24;-.4807,-3.2434,-.4836;-.237,-3.0543,-1.9904;-1.9607,1.6504,.1294;-2.1031,1.1444,.9632;-.991,1.5812,-.023;-2.1994,.0847,2.4023;-2.0052,-.7512,1.9404;-1.346,.316,2.8304;.7789,1.4377,-.0319;1.3156,1.6232,-.8366;.9982,2.1135,.64;-1.6589,4.0993,1.4237;-1.8608,3.2922,.8992;-1.3495,-1.2685,-2.4715;-1.5955,4.8119,.7758;-1.1708,-1.813,-3.9269; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF316 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:-.6904,-1.6387,-3.1085;1.7656,2.1919,-2.9957;-.2828,-1.8054,1.1358;2.0109,-.9477,-2.9828;1.0566,-1.1493,-3.0687;.8094,3.1341,2.1665;1.4209,3.8065,2.4902;2.2991,-1.4804,-2.2155;-.0353,3.5985,1.9626;2.2466,1.6891,-2.327;2.1644,.7438,-2.6045;-1.1612,-2.2404,.9814;-1.2698,-2.9017,1.6765;2.4587,-2.5624,-.7028;3.1706,-3.2068,-.6065;1.6371,-3.0785,-.8891;.3533,.6624,3.4205;.5447,1.5426,3.0369;.7954,.0353,2.8227;1.2134,-.9604,1.2028;1.79,-1.5193,.6426;1.0926,-.1235,.6956;-2.4114,-.8446,-1.1625;-2.0799,-1.3876,-.4236;-2.3145,.0742,-.8411;-.0035,-3.6373,-1.24;-.4807,-3.2434,-.4836;-.237,-3.0543,-1.9904;-1.9607,1.6504,.1294;-2.1031,1.1444,.9632;-.991,1.5812,-.023;-2.1994,.0847,2.4023;-2.0052,-.7512,1.9404;-1.346,.316,2.8304;.7789,1.4377,-.0319;1.3156,1.6232,-.8366;.9982,2.1135,.64;-1.6589,4.0993,1.4237;-1.8608,3.2922,.8992;-1.3495,-1.2685,-2.4715;-1.5955,4.8119,.7758;-1.1708,-1.813,-3.9269; Optimization 14H2O CONF316 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/CONF316/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 1 2 3 3 4 4 4 6 6 6 6 8 9 10 10 12 12 14 14 14 16 17 17 17 20 20 22 23 23 23 25 26 26 29 29 29 30 31 32 32 35 35 38 38 5 28 40 42 10 12 20 5 8 11 7 9 18 37 14 38 11 36 13 27 15 16 21 26 18 19 34 21 22 35 24 25 40 29 27 28 30 31 39 32 35 33 34 36 37 39 41 1.8147 1.8601 0.9886 0.9648 0.9651 0.9922 1.7197 0.9791 0.9775 1.7401 0.9647 0.9853 1.8332 1.846 1.8667 1.7826 0.9885 1.7586 0.9655 1.9014 0.9651 0.9879 1.829 1.7684 0.9791 0.9727 1.8319 0.9791 0.9861 1.7507 0.975 0.9782 1.738 1.8845 0.9772 0.9784 0.9856 0.9841 1.8161 1.7898 1.7757 0.9746 0.9823 0.9849 0.9779 0.9835 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 28 28 40 5 5 8 7 7 7 9 9 18 2 2 11 3 3 13 8 8 8 15 15 16 18 18 19 3 3 21 24 24 25 16 16 27 25 25 30 30 31 30 30 33 22 22 22 31 31 36 6 9 9 39 1 1 1 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 20 20 20 23 23 23 26 26 26 29 29 29 29 29 32 32 32 35 35 35 35 35 35 37 38 38 38 28 40 42 40 42 42 8 11 11 9 18 37 18 37 37 11 36 36 13 27 27 15 16 21 16 21 21 19 34 34 21 22 22 25 40 40 27 28 28 30 31 31 39 39 33 34 34 31 36 37 36 37 37 35 39 41 41 87.5577 121.7845 123.1429 93.4441 119.5854 106.395 104.1264 107.7674 109.4536 106.5212 122.5047 126.7215 112.5579 100.1994 85.8341 105.2055 110.0497 99.09 106.7331 91.9669 103.5136 122.0683 94.5224 103.5483 106.4705 125.2496 97.6193 104.4721 103.0116 95.8385 102.0962 106.8811 105.2123 103.9128 103.1333 114.584 99.9098 100.6767 103.708 88.8084 92.664 103.7352 96.5136 94.3004 96.6643 99.4599 103.6119 104.3932 114.1913 106.8917 122.1405 99.4576 108.0019 158.0242 96.7527 110.5202 105.1549 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 12 1 4 6 4 14 6 14 20 23 12 1 25 29 29 17 10 29 1 12 1 4 6 4 14 6 14 20 23 12 1 25 29 29 17 10 29 1 3 5 8 9 11 16 18 21 22 25 27 28 29 30 31 34 36 39 40 3 5 8 9 11 16 18 21 22 25 27 28 29 30 31 34 36 39 40 20 4 14 38 10 26 17 20 35 29 26 26 39 32 35 32 35 38 23 20 4 14 38 10 26 17 20 35 29 26 26 39 32 35 32 35 38 23 1 6 6 1 3 3 1 2 1 2 2 6 30 6 1 2 1 17 2 1 6 6 1 3 3 1 2 1 2 2 6 30 6 1 2 1 17 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.0612 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.4187 177.683 168.1181 176.5761 171.7478 174.5246 173.3503 184.4225 183.0549 171.212 166.8402 185.322 179.1136 185.5416 173.5976 172.3356 168.6675 184.2599 177.4219 174.6673 167.8947 175.8024 178.3781 169.503 182.0763 165.5258 174.5275 193.5512 174.524 177.2054 188.5134 187.2837 186.7453 175.4834 175.5141 177.0702 189.707 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 28 28 40 40 42 42 5 5 28 28 42 42 5 5 40 40 42 42 5 5 8 8 5 5 5 11 11 11 7 7 9 9 37 37 7 7 18 18 37 37 2 2 2 11 11 11 13 13 27 27 7 9 18 3 3 13 13 8 8 15 15 16 16 8 8 15 15 21 21 18 18 19 19 3 3 3 21 21 21 24 24 40 40 25 25 31 31 39 39 25 25 25 30 30 30 39 39 39 30 30 31 31 22 31 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 6 6 6 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 20 20 20 20 20 20 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 35 35 35 4 4 4 4 4 4 23 23 23 23 23 23 26 26 26 26 26 26 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 38 38 38 38 38 38 35 35 35 35 35 35 20 20 20 20 37 37 37 26 26 26 26 20 20 20 20 20 20 26 26 26 26 26 26 32 32 32 32 35 35 35 35 35 35 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 37 37 37 8 11 8 11 8 11 24 25 24 25 24 25 16 27 16 27 16 27 2 36 2 36 15 16 21 15 16 21 19 34 19 34 19 34 39 41 39 41 39 41 22 31 37 22 31 37 21 22 21 22 35 35 35 16 28 16 28 3 22 3 22 3 22 27 28 27 28 27 28 30 33 30 33 31 36 37 31 36 37 30 31 30 31 33 34 33 34 33 34 22 36 37 22 36 37 22 36 37 9 41 9 41 6 6 6 -15.4174 -130.712 76.0005 -39.2942 -138.701 106.0043 -70.7537 40.1036 14.5333 125.3906 134.9967 -114.1461 9.7769 110.6915 -112.0643 -11.1498 138.0701 -121.0153 -54.4877 59.0363 -166.5051 -52.9811 130.6241 19.6595 -78.3141 -117.524 131.5113 33.5377 -107.614 154.0274 122.3655 24.0069 23.6609 -74.6977 161.8963 54.4632 -58.2426 -165.6757 28.5191 -78.914 145.1342 22.8583 -95.7429 36.2901 -85.9858 155.413 90.9078 -159.8359 -13.5867 95.6696 178.3789 -61.9723 50.2193 7.4281 -94.3449 -99.5814 158.6456 99.6498 -8.5523 -110.4721 141.3258 4.4236 -103.7785 -110.8515 -5.8858 123.602 -131.4323 -7.3113 97.6544 23.9966 121.9993 -81.6508 16.352 18.1035 -118.6019 121.8536 127.5954 -9.11 -128.6546 -28.7411 74.9267 -136.4202 -32.7523 22.5251 127.0456 -69.5188 35.0017 -165.6619 -61.1414 -57.6989 74.76 -166.9967 31.9149 164.3737 -77.3829 128.8714 -98.6698 19.5735 74.4254 -173.8298 -29.4713 82.2734 -73.4975 34.7999 163.2053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00059 0.00067 0.00076 0.00091 0.00106 0.00126 0.00162 0.00188 0.00189 0.00226 0.00252 0.00262 0.00272 0.00323 0.00366 0.00369 0.00390 0.00409 0.00437 0.00446 0.00513 0.00522 0.00546 0.00565 0.00611 0.00617 0.00635 0.00647 0.00690 0.00750 0.00803 0.00810 0.00838 0.00865 0.00879 0.00902 0.00955 0.00996 0.01016 0.01030 0.01064 0.01088 0.01130 0.01147 0.01160 0.01184 0.01221 0.01242 0.01271 0.01314 0.01338 0.01353 0.01398 0.01432 0.01475 0.01516 0.01565 0.01580 0.01614 0.01649 0.01682 0.01728 0.01759 0.01820 0.01840 0.01947 0.01962 0.01988 0.02084 0.02196 0.02431 0.02740 0.02880 0.03366 0.03695 0.04040 0.04154 0.04470 0.04661 0.04898 0.05086 0.05292 0.05303 0.05444 0.05530 0.06000 0.06655 0.06942 0.07434 0.16566 0.28928 0.36961 0.38100 0.40322 0.41916 0.42836 0.43242 0.43633 0.43741 0.44033 0.44462 0.44558 0.45099 0.45970 0.46115 0.46663 0.46938 0.47145 0.47383 0.47590 0.47772 0.48415 0.51751 0.52641 0.52653 0.52680 0.52759 0.52846 0.52960 Angle between quadratic step and forces= 72.49 degrees. 1 2 3 0.00082770 0.00000126 0.00000000 0.00000141 0.00000080 0.00000080 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 A94 A95 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 3.42925 3.51505 1.86820 1.82320 1.82372 1.87505 3.24970 1.85031 1.84725 3.28835 1.82306 1.86187 3.46419 3.48835 3.52760 3.36854 1.86808 3.32325 1.82457 3.59316 1.82373 1.86693 3.45634 3.34171 1.85015 1.83816 3.46177 1.85029 1.86339 3.30831 1.84256 1.84861 3.28435 3.56120 1.84667 1.84898 1.86248 1.85959 3.43201 3.38225 3.35557 1.84181 1.85629 1.86114 1.84791 1.85848 1.82389 1.52817 2.12554 2.14925 1.63091 2.08716 1.85694 1.81735 1.88090 1.91033 1.85915 2.13811 2.21171 1.96451 1.74881 1.49809 1.83618 1.92073 1.72945 1.86284 1.60513 1.80665 2.13049 1.64973 1.80726 1.85826 2.18602 1.70378 1.82338 1.79789 1.67270 1.78192 1.86543 1.83630 1.81362 1.80002 1.99987 1.74376 1.75714 1.81005 1.55000 1.61729 1.81052 1.68448 1.64585 1.68711 1.73590 1.80837 1.82201 1.99301 1.86561 2.13175 1.73586 1.88499 2.75804 1.68865 1.92894 1.83530 3.02049 3.13145 3.10115 2.93421 3.08183 2.99756 3.04603 3.02553 3.21878 3.19491 2.98821 2.91191 3.23448 3.12612 3.23831 3.02985 3.00782 2.94380 3.21594 3.09660 3.04852 2.93032 3.06833 3.11328 2.95839 3.17783 2.88897 3.04608 3.37811 3.04602 3.09282 3.29018 3.26872 3.25932 3.06276 3.06330 3.09046 3.31101 -0.26908 -2.28135 1.32646 -0.68581 -2.42079 1.85012 -1.23488 0.69994 0.25365 2.18848 2.35614 -1.99222 0.17064 1.93193 -1.95589 -0.19460 2.40978 -2.11212 -0.95099 1.03038 -2.90606 -0.92470 2.27982 0.34312 -1.36684 -2.05118 2.29531 0.58534 -1.87822 2.68829 2.13568 0.41900 0.41296 -1.30372 2.82562 0.95056 -1.01653 -2.89159 0.49775 -1.37731 2.53307 0.39895 -1.67103 0.63338 -1.50073 2.71247 1.58664 -2.78966 -0.23713 1.66975 3.11330 -1.08162 0.87649 0.12964 -1.64663 -1.73802 2.76889 1.73922 -0.14926 -1.92810 2.46660 0.07721 -1.81128 -1.93472 -0.10273 2.15726 -2.29393 -0.12761 1.70439 0.41882 2.12929 -1.42507 0.28540 0.31597 -2.06999 2.12675 2.22696 -0.15900 -2.24545 -0.50163 1.30772 -2.38098 -0.57164 0.39314 2.21736 -1.21333 0.61089 -2.89135 -1.06712 -1.00704 1.30481 -2.91464 0.55702 2.86886 -1.35059 2.24923 -1.72211 0.34162 1.29897 -3.03390 -0.51437 1.43594 -1.28277 0.60737 2.84847 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00106 -0.00099 -0.00209 0.00008 0.00404 0.00003 -0.00009 0.00027 -0.00072 0.00003 0.00095 -0.00113 -0.00011 0.00003 0.00005 -0.00000 0.00039 0.00109 0.00002 0.00052 -0.00140 0.00047 0.00016 0.00110 -0.00011 -0.00178 0.00061 -0.00000 0.00033 0.00030 -0.00057 -0.00027 -0.00002 0.00000 -0.00052 0.00022 -0.00035 -0.00001 0.00001 0.00007 0.00035 -0.00003 -0.00061 0.00000 -0.00025 -0.00000 0.00001 -0.00002 0.00032 -0.00000 -0.00044 0.00005 0.00009 0.00031 0.00026 0.00100 0.00009 0.00031 0.00024 -0.00013 -0.00025 -0.00016 -0.00004 -0.00019 -0.00047 -0.00035 0.00019 0.00025 -0.00117 -0.00055 -0.00016 0.00008 0.00045 -0.00077 -0.00009 0.00022 -0.00004 -0.00073 -0.00004 -0.00025 0.00004 0.00066 0.00042 -0.00010 0.00013 -0.00038 -0.00027 0.00056 0.00022 0.00028 -0.00012 0.00010 -0.00012 0.00021 -0.00012 -0.00006 0.00075 0.00059 0.00139 -0.00510 -0.00429 -0.00132 -0.00152 0.00003 -0.00017 0.00445 0.00425 -0.00022 -0.00073 0.00080 0.00029 -0.00032 -0.00083 -0.00070 0.00011 -0.00036 0.00046 0.00035 0.00021 -0.00050 0.00038 0.00023 -0.00048 0.00175 0.00141 0.00085 0.00051 0.00081 0.00046 -0.00205 -0.00243 -0.00075 -0.00112 -0.00074 -0.00111 0.00080 0.00132 0.00122 0.00033 0.00085 0.00076 -0.00063 -0.00090 0.00063 0.00036 0.00020 -0.00045 -0.00055 -0.00114 -0.00105 -0.00121 -0.00113 -0.00044 0.00003 -0.00051 -0.00004 -0.00079 -0.00033 0.00041 0.00039 -0.00034 -0.00036 0.00153 0.00151 -0.00016 -0.00035 -0.00031 -0.00050 -0.00010 0.00033 -0.00001 -0.00100 -0.00057 -0.00091 -0.00061 -0.00068 -0.00021 -0.00028 0.00019 0.00014 -0.00019 -0.00024 -0.00004 -0.00010 0.00007 0.00016 0.00006 0.00020 0.00029 0.00019 -0.00044 -0.00034 -0.00044 0.00060 0.00185 0.00065 0.00191 0.00068 0.00067 0.00024 0.00062 0.00070 -0.00004 -0.00002 -0.00002 -0.00005 0.00013 -0.00003 -0.00001 -0.00002 -0.00001 -0.00000 -0.00018 -0.00062 -0.00007 -0.00044 -0.00003 -0.00042 -0.00001 0.00029 -0.00000 -0.00001 0.00024 -0.00005 -0.00002 -0.00003 -0.00093 -0.00000 -0.00004 0.00022 -0.00003 -0.00002 0.00033 0.00021 -0.00004 -0.00008 -0.00001 0.00006 0.00004 0.00014 -0.00072 -0.00001 0.00006 0.00000 0.00005 -0.00001 -0.00002 0.00106 -0.00099 -0.00210 0.00008 0.00404 0.00003 -0.00009 0.00027 -0.00072 0.00003 0.00095 -0.00113 -0.00011 0.00003 0.00005 -0.00000 0.00039 0.00109 0.00002 0.00052 -0.00140 0.00047 0.00016 0.00109 -0.00011 -0.00178 0.00061 -0.00000 0.00033 0.00030 -0.00057 -0.00027 -0.00002 0.00001 -0.00052 0.00022 -0.00035 -0.00001 0.00001 0.00007 0.00035 -0.00003 -0.00061 0.00000 -0.00025 -0.00000 0.00001 -0.00002 0.00032 -0.00000 -0.00044 0.00005 0.00009 0.00031 0.00026 0.00100 0.00009 0.00031 0.00024 -0.00013 -0.00025 -0.00016 -0.00004 -0.00019 -0.00047 -0.00035 0.00019 0.00025 -0.00117 -0.00055 -0.00016 0.00008 0.00045 -0.00077 -0.00009 0.00022 -0.00004 -0.00073 -0.00004 -0.00025 0.00004 0.00066 0.00042 -0.00010 0.00013 -0.00039 -0.00027 0.00056 0.00022 0.00028 -0.00012 0.00010 -0.00012 0.00021 -0.00012 -0.00006 0.00075 0.00059 0.00139 -0.00509 -0.00429 -0.00132 -0.00152 0.00003 -0.00017 0.00445 0.00425 -0.00022 -0.00073 0.00080 0.00029 -0.00032 -0.00083 -0.00070 0.00011 -0.00036 0.00046 0.00035 0.00021 -0.00050 0.00038 0.00023 -0.00048 0.00175 0.00141 0.00085 0.00051 0.00081 0.00046 -0.00205 -0.00243 -0.00075 -0.00112 -0.00074 -0.00111 0.00080 0.00132 0.00122 0.00033 0.00085 0.00076 -0.00063 -0.00090 0.00063 0.00036 0.00020 -0.00045 -0.00055 -0.00114 -0.00106 -0.00121 -0.00113 -0.00044 0.00003 -0.00051 -0.00004 -0.00079 -0.00033 0.00041 0.00039 -0.00034 -0.00036 0.00153 0.00151 -0.00016 -0.00035 -0.00031 -0.00050 -0.00010 0.00033 -0.00001 -0.00100 -0.00057 -0.00091 -0.00061 -0.00068 -0.00021 -0.00028 0.00019 0.00014 -0.00019 -0.00024 -0.00004 -0.00010 0.00007 0.00016 0.00006 0.00020 0.00029 0.00019 -0.00044 -0.00034 -0.00044 0.00060 0.00185 0.00065 0.00191 0.00068 0.00067 0.00024 3.42986 3.51575 1.86816 1.82318 1.82371 1.87500 3.24983 1.85028 1.84724 3.28833 1.82306 1.86187 3.46401 3.48772 3.52754 3.36810 1.86805 3.32283 1.82456 3.59345 1.82372 1.86693 3.45658 3.34165 1.85013 1.83813 3.46085 1.85029 1.86335 3.30853 1.84253 1.84859 3.28468 3.56140 1.84663 1.84890 1.86248 1.85965 3.43205 3.38239 3.35485 1.84180 1.85636 1.86114 1.84796 1.85847 1.82387 1.52923 2.12455 2.14715 1.63099 2.09120 1.85697 1.81726 1.88116 1.90960 1.85917 2.13906 2.21058 1.96440 1.74883 1.49814 1.83618 1.92112 1.73054 1.86287 1.60564 1.80525 2.13096 1.64989 1.80835 1.85815 2.18424 1.70439 1.82338 1.79822 1.67300 1.78134 1.86516 1.83628 1.81363 1.79950 2.00008 1.74341 1.75713 1.81006 1.55006 1.61764 1.81049 1.68387 1.64585 1.68686 1.73590 1.80838 1.82198 1.99334 1.86561 2.13132 1.73591 1.88508 2.75835 1.68892 1.92994 1.83539 3.02080 3.13169 3.10102 2.93396 3.08168 2.99752 3.04583 3.02506 3.21843 3.19510 2.98846 2.91074 3.23393 3.12597 3.23839 3.03030 3.00705 2.94371 3.21617 3.09655 3.04779 2.93027 3.06808 3.11333 2.95905 3.17825 2.88887 3.04621 3.37772 3.04575 3.09338 3.29040 3.26900 3.25920 3.06286 3.06318 3.09067 3.31089 -0.26914 -2.28061 1.32704 -0.68442 -2.42588 1.84584 -1.23620 0.69842 0.25368 2.18831 2.36058 -1.98797 0.17042 1.93120 -1.95509 -0.19431 2.40946 -2.11294 -0.95169 1.03049 -2.90642 -0.92424 2.28018 0.34333 -1.36734 -2.05080 2.29554 0.58486 -1.87647 2.68969 2.13653 0.41951 0.41377 -1.30326 2.82357 0.94813 -1.01727 -2.89271 0.49702 -1.37842 2.53387 0.40027 -1.66980 0.63372 -1.49988 2.71323 1.58601 -2.79056 -0.23651 1.67011 3.11350 -1.08207 0.87594 0.12851 -1.64769 -1.73923 2.76776 1.73878 -0.14924 -1.92861 2.46656 0.07641 -1.81161 -1.93431 -0.10233 2.15692 -2.29428 -0.12608 1.70590 0.41866 2.12894 -1.42539 0.28489 0.31587 -2.06967 2.12673 2.22596 -0.15957 -2.24636 -0.50224 1.30704 -2.38120 -0.57191 0.39333 2.21750 -1.21352 0.61065 -2.89139 -1.06722 -1.00697 1.30497 -2.91458 0.55722 2.86915 -1.35039 2.24879 -1.72246 0.34118 1.29957 -3.03205 -0.51372 1.43785 -1.28209 0.60805 2.84871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.003854 0.000828 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.589719e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1284.6920198940 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) -0.0453240028 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.551710 0.000000 4.267081 6.102724 0.000000 2.791102 3.149221 4.791590 0.000000 1.814679 3.416357 4.461157 0.979142 0.000000 7.270195 5.333882 5.162810 6.679861 6.768762 0.000000 8.090307 5.728871 6.019190 7.273506 7.456082 0.964723 0.000000 3.124069 3.791977 4.243007 0.977522 1.543200 6.535684 7.132022 0.000000 7.319372 5.459452 5.472363 7.022196 7.003337 0.985259 1.562694 6.978571 0.000000 4.506769 0.965072 5.531766 2.727316 3.165832 4.934140 5.326399 3.171851 5.220488 0.000000 3.752381 1.552106 5.145571 1.740118 2.242004 5.505629 5.990661 2.261986 5.817681 0.988547 0.000000 4.160731 6.635428 0.992234 5.239113 4.744745 5.845822 6.746011 4.771976 6.026853 6.164417 5.729224 0.000000 4.982746 7.549034 1.571120 6.024146 5.567777 6.402718 7.273380 5.468571 6.622556 7.033420 6.588676 0.965522 0.000000 4.069123 5.323682 3.386617 2.829553 3.092007 6.588151 7.199664 1.866726 7.161041 4.556144 3.825502 4.005442 4.435957 0.000000 4.860730 6.068665 4.114099 3.477835 3.842533 7.312507 7.863702 2.515752 7.949213 5.271032 4.540054 4.713798 5.002263 0.965075 0.000000 3.523650 5.677242 3.067061 3.010552 2.968067 6.972685 7.672615 2.179797 7.450526 5.016833 4.222623 3.468648 3.881197 0.987939 1.564618 0.000000 7.000908 6.745453 3.422695 6.807526 6.773950 2.808893 3.448280 6.335807 3.301042 6.137815 6.291826 4.082776 4.287060 5.642137 6.255021 5.849365 0.000000 7.029356 6.188976 3.938032 6.677391 6.692217 1.833169 2.488347 6.309017 2.391021 5.629311 5.923344 4.630977 4.989469 5.873620 6.536565 6.161228 0.979055 0.000000 6.339473 6.280539 2.719629 6.012241 6.014928 3.167570 3.837169 5.471888 3.758450 5.600022 5.641803 3.520954 3.768910 4.684370 5.283202 4.917431 0.972712 1.542956 0.000000 4.761552 5.279134 1.719666 4.260936 4.278560 4.225759 4.942024 3.624109 4.787438 4.532882 4.278351 2.706669 3.187380 2.783622 3.485814 3.006979 2.879479 3.174239 1.946786 0.000000 4.498651 5.197222 2.149799 3.676853 3.801146 4.993844 5.649260 2.903387 5.591572 4.395584 3.975644 3.056818 3.513157 1.829015 2.512792 2.191002 3.813233 4.081483 2.856327 0.979131 0.000000 4.466151 4.409022 2.216843 3.879883 3.901743 3.585471 4.332752 3.430992 4.090213 3.708569 3.576539 3.105247 3.776459 3.125765 3.939683 3.397056 2.930716 2.925278 2.153555 0.986065 1.561314 0.000000 2.716522 5.479810 3.276546 4.783391 3.969041 6.106286 7.047078 4.868471 5.929009 5.428916 5.053759 2.847404 3.687103 5.184574 6.086701 4.631955 5.560427 5.663188 5.190291 4.329800 4.622262 4.031169 0.000000 3.033622 5.849489 2.415684 4.845396 4.109873 5.958455 6.908279 4.732396 5.893665 5.639874 5.226241 1.882930 2.712772 4.696484 5.559770 4.109966 4.989980 5.239196 4.563994 3.697773 4.016252 3.593778 0.975040 0.000000 3.273087 5.076816 3.401289 4.933607 4.221780 5.307370 6.243450 5.058808 5.047378 5.061617 4.859904 3.163780 4.035599 5.454778 6.395870 5.055399 5.062062 5.036846 4.805864 4.206461 4.646286 3.742839 0.978241 1.538292 0.000000 2.820893 6.339664 3.012967 3.785355 3.264660 7.623465 8.447058 3.302417 7.912855 5.883425 5.075004 2.868117 3.263527 2.739789 3.265256 1.768354 6.350977 6.739662 5.534549 3.822827 3.353616 4.158718 3.688153 3.168399 4.390308 0.000000 3.083709 6.395233 2.174724 4.210025 3.664876 7.025734 7.884217 3.719581 7.279671 5.930097 5.233816 1.901417 2.324998 3.025217 3.653604 2.162596 5.585094 6.029191 4.828035 3.305506 3.065473 3.687819 3.153155 2.450494 3.807522 0.977216 0.000000 1.860085 5.704721 3.366687 3.236611 2.542695 7.528068 8.360300 2.993288 7.741194 5.364838 4.535384 3.216867 3.812625 3.027617 3.681038 2.173827 6.590909 6.856796 5.811778 4.084681 3.660260 4.191922 3.208769 2.937546 3.927440 0.978437 1.538002 0.000000 4.787042 4.893297 3.971171 5.675314 5.212446 3.744993 4.653713 5.783256 3.295876 4.872067 5.031119 4.062436 4.857182 6.162049 7.103805 6.028526 4.142662 3.839482 4.178269 4.247698 4.937391 3.576201 2.845549 3.090196 1.884503 5.802118 5.149272 5.440463 0.000000 5.130346 5.633512 3.470584 6.072314 5.612555 3.726934 4.673008 6.031050 3.361116 5.481099 5.576772 3.513552 4.192229 6.109542 7.014985 5.937446 3.507825 3.386690 3.617935 3.935376 4.728101 3.448422 2.927432 2.887029 2.108430 5.668069 4.896805 5.462198 0.985583 0.000000 4.469721 4.099753 3.648766 4.915972 4.574269 3.232224 4.133419 5.000496 2.987533 3.975175 4.161889 3.955115 4.802389 5.434329 6.370607 5.419358 3.809093 3.423839 3.698514 3.580745 4.217850 2.786297 3.033265 3.187505 2.166124 5.448713 4.873344 5.091865 0.984050 1.549286 0.000000 5.967999 7.021346 2.974908 6.913174 6.485070 4.290360 5.192819 6.634046 4.150039 6.686372 6.674202 2.916044 3.210913 6.192476 6.980295 5.963057 2.808268 3.171397 3.024525 3.765389 4.645936 3.713895 3.690073 3.188714 3.245500 5.651707 4.728553 5.744624 2.770239 1.789807 3.095491 0.000000 5.292297 6.873556 2.173775 6.356547 5.884229 4.803039 5.728267 6.027483 4.775021 6.499551 6.346399 1.962081 2.288025 5.494824 6.269437 5.166094 3.122708 3.600775 3.039763 3.308635 4.083829 3.397005 3.130786 2.449304 2.917878 4.738250 3.796184 4.886927 3.008216 2.135001 3.213121 0.974644 0.000000 6.286646 6.866190 2.915915 6.830768 6.535980 3.609536 4.467142 6.478846 3.639498 6.433649 6.484155 3.160402 3.419192 5.936709 6.680028 5.852877 1.831892 2.263181 2.159750 3.290721 4.241396 3.270654 4.292479 3.745574 3.804816 5.830852 4.939731 5.985736 3.074710 2.178593 3.141527 0.982309 1.538018 0.000000 4.592283 3.213483 3.606731 3.989501 3.998991 2.776993 3.519073 3.949015 3.051142 2.735904 3.003235 4.280121 5.093767 4.390107 5.255707 4.676255 3.563856 3.079424 3.180469 2.732068 3.197096 1.750682 4.082330 4.038410 3.476105 5.275155 4.868651 5.004620 2.752538 3.063037 1.775692 4.077485 4.053705 3.737151 0.000000 4.452578 2.277653 4.266149 3.420391 3.568719 3.399686 3.980604 3.535636 3.682648 1.758590 2.149225 4.936267 5.785694 4.340927 5.179070 4.712892 4.468965 3.950204 4.022662 3.293058 3.505459 2.334084 4.481812 4.556833 3.946773 5.438269 5.199496 5.061668 3.415813 3.893056 2.446180 5.021162 4.937298 4.715901 0.984871 0.000000 5.566170 3.716613 4.152688 4.849884 4.940007 1.845954 2.543196 4.770996 2.241068 3.246841 3.709812 4.872002 5.600966 5.079410 5.880399 5.450047 3.201981 2.505276 3.020599 3.132394 3.718117 2.239639 4.860587 4.781648 4.162565 6.132654 5.669793 5.928849 3.038162 3.265280 2.163322 4.176874 4.349518 3.677575 0.977874 1.587918 0.000000 7.375896 5.907260 6.069810 7.639175 7.423135 2.752491 3.272349 7.748730 1.782554 5.927071 6.488674 6.374644 7.016427 8.115138 8.990332 8.230036 4.455194 3.741009 4.949479 5.822355 6.638857 5.092406 5.630041 5.804851 4.664837 8.348078 7.677363 8.053102 2.786339 3.023381 2.979944 4.167353 4.890299 4.048555 3.891737 4.481935 3.408524 0.000000 6.461115 5.434268 5.341527 6.930879 6.631913 2.959919 3.683048 7.055792 2.134706 5.463477 5.913735 5.577338 6.270454 7.449920 8.355843 7.484596 4.263201 3.662916 4.621969 5.256197 6.045262 4.520022 4.654847 4.868153 3.686509 7.486229 6.821404 7.159983 1.816142 2.162372 2.129496 3.558363 4.177872 3.585066 3.357679 3.985990 3.103316 0.983465 0.000000 0.988606 4.685456 3.799739 3.414217 2.481995 6.749492 7.618986 3.663749 6.713845 4.658415 4.051553 3.592006 4.458616 4.393730 5.259914 3.834003 6.429873 6.467765 5.859036 4.490416 4.429108 4.159972 1.738004 2.177489 2.322124 2.989798 2.933653 2.158287 3.957020 4.264628 3.774177 5.129079 4.490238 5.533594 4.219678 4.258832 5.160586 6.639418 5.694174 0.000000 7.584016 5.690757 6.755858 7.765690 7.572906 3.245423 3.612252 7.981764 2.305473 5.843045 6.489368 7.068701 7.772875 8.544192 9.430090 8.687891 5.292503 4.514553 5.720328 6.433633 7.180792 5.620478 6.034832 6.333038 5.057389 8.830977 8.229035 8.448358 3.247556 3.707180 3.382449 5.035518 5.698497 4.949478 4.204170 4.608916 3.745285 0.965162 1.547592 6.897607 0.000000 0.964798 5.052634 5.139906 3.429766 2.477563 8.094768 8.914831 3.883274 8.078319 5.148128 4.405668 4.926882 5.709016 4.912186 5.640513 4.325924 7.901542 7.918107 7.268991 5.720582 5.452781 5.417085 3.180977 3.644239 3.793634 3.451002 3.791834 2.482502 5.391875 5.790358 5.176199 6.687169 6.020692 7.086911 5.435048 5.247807 6.401482 7.988897 7.059103 1.564166 8.135417 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:-2.9753,.2199,1.9817;-.5863,3.959,.967;-.6068,-1.8507,-.9011;-3.0111,2.1931,.008;-2.9916,1.5435,.7403;3.5019,1.2655,-1.15;4.0643,1.8715,-1.6472;-3.0135,1.6423,-.7995;3.9273,1.1475,-.2692;-.6717,3.5933,.078;-1.5367,3.1148,.0764;-.8235,-2.5608,-.2429;-.874,-3.39,-.735;-2.9462,.2919,-2.0867;-3.5423,.2772,-2.8455;-3.2571,-.4167,-1.4725;2.5048,-1.1627,-2.1498;2.8915,-.3134,-1.8534;1.5616,-.9666,-2.2841;-.2785,-.4757,-1.8804;-1.1788,-.1773,-2.1235;.0735,.2245,-1.282;-.7823,-1.3446,2.3313;-.8199,-1.861,1.5051;.0862,-.8962,2.2891;-3.5082,-1.5564,-.1439;-2.6364,-1.9978,-.134;-3.4703,-.951,.6238;1.7876,-.2333,1.8231;1.9473,-1.0608,1.312;1.4142,.3855,1.1552;2.0467,-2.5125,.2698;1.0867,-2.6628,.1933;2.2822,-2.0839,-.5821;.8841,1.3639,-.2285;.407,2.2179,-.1143;1.7538,1.5552,-.6326;4.359,.7595,1.4162;3.4759,.4219,1.687;-2.1515,-.2827,2.1962;4.4877,1.568,1.9273;-3.4937,.2529,2.7947; 0.4022746 0.2430218 0.2205711 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= 1.49D-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= 484 484 484 484 484 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74345782494 -1070.74345782 1 1.067079660141e+03 -5.099710411958e+03 1.677226965975e+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. 12846 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340191. 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= 6.18D+01 1.55D+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= 1.95D+00 1.81D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.88D-02 1.23D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.11D-05 6.90D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.73D-08 1.72D-05. 71 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 9.09D-11 5.09D-07. 4 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 6.38D-14 2.08D-08. 2 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 6.01D-17 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.29D-15 Solved reduced A of dimension 707 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.218 1.612 156.326 0.854 0.077 154.618 147.933 2.138 144.567 0.904 0.912 144.246 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14298.600S Tue Nov 5 08:56:41 2024 -19.13200 -19.12977 -19.12895 -19.12755 -19.12529 -19.12146 -19.11997 -19.11862 -19.11751 -19.11698 -19.11668 -19.11599 -19.11552 -19.11452 -1.03073 -1.02541 -1.02065 -1.01930 -1.01598 -1.01281 -1.01034 -1.00775 -1.00438 -1.00314 -0.99899 -0.99417 -0.99114 -0.98932 -0.54811 -0.54433 -0.54282 -0.53951 -0.53664 -0.53324 -0.52943 -0.52866 -0.52540 -0.52484 -0.52310 -0.52190 -0.51848 -0.51815 -0.44461 -0.43744 -0.42278 -0.42005 -0.41927 -0.40785 -0.40628 -0.40234 -0.39758 -0.38865 -0.38764 -0.38399 -0.37558 -0.36479 -0.33133 -0.32998 -0.32896 -0.32765 -0.32510 -0.32400 -0.32247 -0.32101 -0.31979 -0.31885 -0.31730 -0.31626 -0.31507 -0.31355 -0.00077 0.02489 0.03561 0.04377 0.05576 0.06368 0.07226 0.08018 0.08710 0.09880 0.09947 0.10760 0.10884 0.11507 0.11877 0.12751 0.13031 0.13944 0.14006 0.14449 0.14680 0.15481 0.15597 0.16240 0.16646 0.17249 0.17970 0.18237 0.18647 0.18981 0.19390 0.19739 0.20138 0.20311 0.20966 0.21290 0.21616 0.22135 0.22586 0.22820 0.23403 0.24107 0.24280 0.24564 0.24776 0.25075 0.25540 0.25943 0.26393 0.26728 0.27094 0.27385 0.27458 0.27674 0.27882 0.28167 0.28461 0.28802 0.28841 0.28946 0.29752 0.30071 0.30537 0.30792 0.31371 0.31742 0.33804 0.35012 0.35964 0.37379 0.39233 0.39586 0.41235 0.41926 0.44138 0.46456 0.47134 0.47256 0.48280 0.48806 0.49876 0.50804 0.51324 0.51840 0.52946 0.53424 0.54502 0.55265 0.55408 0.55998 0.56117 0.56902 0.57495 0.58083 0.58233 0.59133 0.60445 0.61402 0.62180 0.62618 0.63337 0.63465 0.64216 0.66117 0.66465 0.68539 0.68672 0.69511 0.70747 0.71425 0.72443 0.74295 0.93946 0.94290 0.95042 0.96573 0.96760 0.97185 0.97509 0.98586 0.99140 0.99829 1.00298 1.01485 1.02632 1.02677 1.04029 1.04550 1.04757 1.04937 1.05552 1.06130 1.06393 1.06830 1.07125 1.07817 1.08683 1.09030 1.09143 1.10252 1.10621 1.11108 1.11785 1.12754 1.13248 1.13550 1.14613 1.14840 1.15744 1.17072 1.17655 1.18501 1.19680 1.20521 1.23808 1.25032 1.25820 1.26682 1.27977 1.28780 1.29036 1.29682 1.29892 1.31470 1.32777 1.33202 1.33845 1.34302 1.35003 1.35657 1.36374 1.36891 1.37974 1.39014 1.39303 1.39504 1.40370 1.41655 1.42361 1.42881 1.44746 1.44959 1.46195 1.46634 1.47324 1.48692 1.49955 1.50625 1.51088 1.52640 1.53608 1.54122 1.55141 1.56949 1.58817 1.59949 1.60522 1.61357 1.62080 1.62388 1.62891 1.63664 1.64143 1.65102 1.65401 1.66944 1.68345 1.69962 1.70087 1.71475 1.73604 1.75059 1.75183 1.76539 1.77982 1.78486 1.79793 1.80222 1.81065 1.82284 1.83486 1.84674 1.85782 1.91689 2.02259 2.02852 2.03270 2.04709 2.04854 2.05984 2.15843 2.19673 2.22091 2.25528 2.26182 2.28061 2.30076 2.32096 2.32757 2.33601 2.34396 2.35210 2.35540 2.36395 2.37634 2.39511 2.41115 2.42458 2.45716 2.46880 2.48178 2.49074 2.53175 2.55266 2.56577 2.58935 2.61293 2.64023 2.67109 2.68732 2.69558 2.70539 2.70783 2.72922 2.73368 2.74180 2.74998 2.75906 2.76738 2.77082 2.78238 2.79602 2.80252 2.82345 2.83275 2.83546 2.85271 2.88805 2.90221 2.90687 3.06752 3.07318 3.07570 3.09136 3.09472 3.09601 3.09965 3.10723 3.11209 3.11436 3.12145 3.12646 3.12970 3.13018 3.13421 3.13722 3.14298 3.15294 3.15563 3.15610 3.16638 3.17137 3.17252 3.17977 3.18600 3.19772 3.21388 3.22231 3.29614 3.30079 3.30828 3.31518 3.31822 3.32456 3.33806 3.34446 3.35458 3.35793 3.36771 3.37081 3.39406 3.41780 3.68215 3.68909 3.70178 3.70294 3.70749 3.72361 3.72833 3.73653 3.74771 3.75643 3.76256 3.76739 3.82617 3.83188 3.90649 3.91605 3.91976 3.92659 3.93067 3.93636 3.93811 3.94607 3.95247 3.95984 3.97251 3.98003 4.01657 4.03219 5.00916 5.01155 5.02051 5.02678 5.02959 5.03241 5.03861 5.05118 5.05366 5.05741 5.10956 5.11388 5.14305 5.21863 5.34962 5.38778 5.40329 5.41449 5.42145 5.44126 5.44963 5.45992 5.46971 5.47226 5.49262 5.51426 5.53186 5.55152 5.65792 5.65842 5.66931 5.67220 5.67885 5.68786 5.71065 5.71802 5.72866 5.74876 5.75251 5.75786 5.78619 5.79627 49.86969 49.89118 49.91181 49.91486 49.91675 49.92358 49.92735 49.93149 49.93508 49.95431 49.95668 49.96474 49.97076 49.99436 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 -0.782663 0.316424 0.452128 -0.754607 0.394664 -0.757918 0.352124 0.366893 0.405704 -0.755659 0.421792 -0.798574 0.348852 -0.749048 0.349703 0.389211 -0.718976 0.395583 0.332692 -0.812764 0.438670 0.374896 -0.761776 0.356954 0.408195 -0.736383 0.379896 0.375926 -0.825710 0.406825 0.393549 -0.765632 0.372059 0.381452 -0.841635 0.488960 0.386864 -0.737856 0.420680 0.425714 0.316756 0.346035 -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 -0.010914 0.006950 -0.000090 -0.017442 0.002407 -0.010134 0.009299 0.000801 0.003373 0.019439 -0.025336 -0.012122 0.034189 -0.000420 -0.00000 -7.99702184e-01 1.46384905e+00 -2.97408572e-01 1.60218156e+02 1.61166277e+00 1.56325657e+02 8.54022459e-01 7.68776370e-02 1.54617795e+02 -13.4142 -4.6694 -0.0010 -0.0008 -0.0003 7.4662 26.2360 30.4825 38.3005 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 25.7601 30.1963 38.2354 42.8869 48.4088 53.3262 60.3963 60.9428 62.9896 66.7003 71.9759 80.3549 84.5709 95.7021 127.3890 134.6776 138.3474 157.6779 164.8090 171.6819 176.7960 177.6412 186.0790 192.3317 200.9283 210.4488 212.8412 214.9011 217.8157 227.6745 232.4397 239.1788 240.6536 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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/CONF316/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 CONF316 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 1284.6920198940 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) -0.0453240028 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.551710 0.000000 4.267081 6.102724 0.000000 2.791102 3.149221 4.791590 0.000000 1.814679 3.416357 4.461157 0.979142 0.000000 7.270195 5.333882 5.162810 6.679861 6.768762 0.000000 8.090307 5.728871 6.019190 7.273506 7.456082 0.964723 0.000000 3.124069 3.791977 4.243007 0.977522 1.543200 6.535684 7.132022 0.000000 7.319372 5.459452 5.472363 7.022196 7.003337 0.985259 1.562694 6.978571 0.000000 4.506769 0.965072 5.531766 2.727316 3.165832 4.934140 5.326399 3.171851 5.220488 0.000000 3.752381 1.552106 5.145571 1.740118 2.242004 5.505629 5.990661 2.261986 5.817681 0.988547 0.000000 4.160731 6.635428 0.992234 5.239113 4.744745 5.845822 6.746011 4.771976 6.026853 6.164417 5.729224 0.000000 4.982746 7.549034 1.571120 6.024146 5.567777 6.402718 7.273380 5.468571 6.622556 7.033420 6.588676 0.965522 0.000000 4.069123 5.323682 3.386617 2.829553 3.092007 6.588151 7.199664 1.866726 7.161041 4.556144 3.825502 4.005442 4.435957 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6.339664 3.012967 3.785355 3.264660 7.623465 8.447058 3.302417 7.912855 5.883425 5.075004 2.868117 3.263527 2.739789 3.265256 1.768354 6.350977 6.739662 5.534549 3.822827 3.353616 4.158718 3.688153 3.168399 4.390308 0.000000 3.083709 6.395233 2.174724 4.210025 3.664876 7.025734 7.884217 3.719581 7.279671 5.930097 5.233816 1.901417 2.324998 3.025217 3.653604 2.162596 5.585094 6.029191 4.828035 3.305506 3.065473 3.687819 3.153155 2.450494 3.807522 0.977216 0.000000 1.860085 5.704721 3.366687 3.236611 2.542695 7.528068 8.360300 2.993288 7.741194 5.364838 4.535384 3.216867 3.812625 3.027617 3.681038 2.173827 6.590909 6.856796 5.811778 4.084681 3.660260 4.191922 3.208769 2.937546 3.927440 0.978437 1.538002 0.000000 4.787042 4.893297 3.971171 5.675314 5.212446 3.744993 4.653713 5.783256 3.295876 4.872067 5.031119 4.062436 4.857182 6.162049 7.103805 6.028526 4.142662 3.839482 4.178269 4.247698 4.937391 3.576201 2.845549 3.090196 1.884503 5.802118 5.149272 5.440463 0.000000 5.130346 5.633512 3.470584 6.072314 5.612555 3.726934 4.673008 6.031050 3.361116 5.481099 5.576772 3.513552 4.192229 6.109542 7.014985 5.937446 3.507825 3.386690 3.617935 3.935376 4.728101 3.448422 2.927432 2.887029 2.108430 5.668069 4.896805 5.462198 0.985583 0.000000 4.469721 4.099753 3.648766 4.915972 4.574269 3.232224 4.133419 5.000496 2.987533 3.975175 4.161889 3.955115 4.802389 5.434329 6.370607 5.419358 3.809093 3.423839 3.698514 3.580745 4.217850 2.786297 3.033265 3.187505 2.166124 5.448713 4.873344 5.091865 0.984050 1.549286 0.000000 5.967999 7.021346 2.974908 6.913174 6.485070 4.290360 5.192819 6.634046 4.150039 6.686372 6.674202 2.916044 3.210913 6.192476 6.980295 5.963057 2.808268 3.171397 3.024525 3.765389 4.645936 3.713895 3.690073 3.188714 3.245500 5.651707 4.728553 5.744624 2.770239 1.789807 3.095491 0.000000 5.292297 6.873556 2.173775 6.356547 5.884229 4.803039 5.728267 6.027483 4.775021 6.499551 6.346399 1.962081 2.288025 5.494824 6.269437 5.166094 3.122708 3.600775 3.039763 3.308635 4.083829 3.397005 3.130786 2.449304 2.917878 4.738250 3.796184 4.886927 3.008216 2.135001 3.213121 0.974644 0.000000 6.286646 6.866190 2.915915 6.830768 6.535980 3.609536 4.467142 6.478846 3.639498 6.433649 6.484155 3.160402 3.419192 5.936709 6.680028 5.852877 1.831892 2.263181 2.159750 3.290721 4.241396 3.270654 4.292479 3.745574 3.804816 5.830852 4.939731 5.985736 3.074710 2.178593 3.141527 0.982309 1.538018 0.000000 4.592283 3.213483 3.606731 3.989501 3.998991 2.776993 3.519073 3.949015 3.051142 2.735904 3.003235 4.280121 5.093767 4.390107 5.255707 4.676255 3.563856 3.079424 3.180469 2.732068 3.197096 1.750682 4.082330 4.038410 3.476105 5.275155 4.868651 5.004620 2.752538 3.063037 1.775692 4.077485 4.053705 3.737151 0.000000 4.452578 2.277653 4.266149 3.420391 3.568719 3.399686 3.980604 3.535636 3.682648 1.758590 2.149225 4.936267 5.785694 4.340927 5.179070 4.712892 4.468965 3.950204 4.022662 3.293058 3.505459 2.334084 4.481812 4.556833 3.946773 5.438269 5.199496 5.061668 3.415813 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5.452781 5.417085 3.180977 3.644239 3.793634 3.451002 3.791834 2.482502 5.391875 5.790358 5.176199 6.687169 6.020692 7.086911 5.435048 5.247807 6.401482 7.988897 7.059103 1.564166 8.135417 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 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0.4022746 0.2430218 0.2205711 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= 1.49D-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= 484 484 484 484 484 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74345782492 -1070.74345782488 0.000000000042 -1070.74345782 2 1.067079669824e+03 -5.099710431290e+03 1.677226975625e+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. PT274.400S Tue Nov 5 08:57:16 2024 -19.13200 -19.12977 -19.12895 -19.12755 -19.12529 -19.12146 -19.11997 -19.11862 -19.11751 -19.11698 -19.11668 -19.11599 -19.11552 -19.11452 -1.03073 -1.02541 -1.02065 -1.01930 -1.01598 -1.01281 -1.01034 -1.00775 -1.00438 -1.00314 -0.99899 -0.99417 -0.99114 -0.98932 -0.54811 -0.54433 -0.54282 -0.53951 -0.53664 -0.53324 -0.52943 -0.52866 -0.52540 -0.52484 -0.52310 -0.52190 -0.51848 -0.51815 -0.44461 -0.43744 -0.42278 -0.42005 -0.41927 -0.40785 -0.40628 -0.40234 -0.39758 -0.38865 -0.38764 -0.38399 -0.37558 -0.36479 -0.33133 -0.32999 -0.32896 -0.32765 -0.32510 -0.32400 -0.32247 -0.32101 -0.31979 -0.31885 -0.31730 -0.31626 -0.31507 -0.31355 -0.00077 0.02489 0.03561 0.04377 0.05576 0.06368 0.07226 0.08018 0.08710 0.09880 0.09947 0.10760 0.10884 0.11507 0.11877 0.12751 0.13031 0.13944 0.14006 0.14449 0.14680 0.15481 0.15597 0.16240 0.16646 0.17249 0.17970 0.18237 0.18647 0.18981 0.19390 0.19739 0.20138 0.20311 0.20966 0.21290 0.21616 0.22135 0.22586 0.22820 0.23403 0.24107 0.24280 0.24564 0.24776 0.25075 0.25540 0.25943 0.26393 0.26728 0.27094 0.27385 0.27458 0.27674 0.27882 0.28167 0.28461 0.28802 0.28841 0.28946 0.29752 0.30071 0.30537 0.30792 0.31371 0.31742 0.33804 0.35012 0.35964 0.37379 0.39233 0.39586 0.41235 0.41926 0.44138 0.46456 0.47134 0.47256 0.48280 0.48806 0.49876 0.50804 0.51324 0.51840 0.52946 0.53424 0.54502 0.55265 0.55408 0.55998 0.56117 0.56902 0.57495 0.58083 0.58233 0.59133 0.60445 0.61402 0.62180 0.62618 0.63337 0.63465 0.64216 0.66117 0.66465 0.68539 0.68672 0.69511 0.70747 0.71425 0.72443 0.74295 0.93946 0.94290 0.95042 0.96573 0.96760 0.97185 0.97509 0.98586 0.99140 0.99829 1.00298 1.01485 1.02632 1.02677 1.04029 1.04550 1.04757 1.04937 1.05552 1.06130 1.06393 1.06830 1.07125 1.07817 1.08683 1.09030 1.09143 1.10252 1.10621 1.11108 1.11785 1.12754 1.13248 1.13550 1.14613 1.14840 1.15744 1.17072 1.17655 1.18501 1.19680 1.20521 1.23808 1.25032 1.25820 1.26682 1.27977 1.28780 1.29036 1.29682 1.29892 1.31470 1.32777 1.33202 1.33845 1.34302 1.35003 1.35657 1.36374 1.36891 1.37974 1.39014 1.39303 1.39504 1.40370 1.41655 1.42361 1.42881 1.44746 1.44959 1.46195 1.46634 1.47324 1.48692 1.49955 1.50625 1.51088 1.52640 1.53608 1.54122 1.55141 1.56949 1.58817 1.59949 1.60522 1.61357 1.62080 1.62388 1.62891 1.63664 1.64143 1.65102 1.65401 1.66944 1.68345 1.69962 1.70087 1.71475 1.73604 1.75059 1.75183 1.76539 1.77982 1.78486 1.79793 1.80222 1.81065 1.82284 1.83486 1.84674 1.85782 1.91689 2.02259 2.02852 2.03270 2.04709 2.04854 2.05984 2.15843 2.19673 2.22091 2.25528 2.26182 2.28061 2.30076 2.32096 2.32757 2.33601 2.34396 2.35210 2.35540 2.36395 2.37634 2.39511 2.41115 2.42458 2.45716 2.46880 2.48178 2.49074 2.53175 2.55266 2.56577 2.58935 2.61293 2.64023 2.67109 2.68732 2.69558 2.70539 2.70783 2.72922 2.73368 2.74180 2.74998 2.75906 2.76738 2.77082 2.78238 2.79602 2.80252 2.82345 2.83275 2.83546 2.85271 2.88805 2.90221 2.90687 3.06752 3.07318 3.07570 3.09136 3.09472 3.09601 3.09965 3.10723 3.11209 3.11436 3.12145 3.12646 3.12970 3.13018 3.13421 3.13722 3.14298 3.15294 3.15563 3.15610 3.16638 3.17137 3.17252 3.17977 3.18600 3.19772 3.21388 3.22231 3.29614 3.30079 3.30828 3.31518 3.31822 3.32456 3.33806 3.34446 3.35458 3.35793 3.36771 3.37081 3.39406 3.41780 3.68215 3.68909 3.70178 3.70294 3.70749 3.72361 3.72833 3.73653 3.74771 3.75643 3.76256 3.76739 3.82617 3.83188 3.90649 3.91605 3.91976 3.92659 3.93067 3.93636 3.93811 3.94607 3.95247 3.95984 3.97251 3.98003 4.01657 4.03219 5.00916 5.01155 5.02051 5.02678 5.02959 5.03241 5.03861 5.05118 5.05366 5.05741 5.10956 5.11388 5.14305 5.21863 5.34962 5.38778 5.40329 5.41449 5.42145 5.44126 5.44963 5.45992 5.46971 5.47226 5.49262 5.51426 5.53186 5.55152 5.65792 5.65842 5.66931 5.67220 5.67885 5.68786 5.71065 5.71802 5.72866 5.74876 5.75251 5.75786 5.78619 5.79627 49.86969 49.89118 49.91181 49.91486 49.91675 49.92358 49.92735 49.93149 49.93508 49.95431 49.95668 49.96474 49.97076 49.99436 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 -0.782663 0.316424 0.452129 -0.754607 0.394664 -0.757918 0.352124 0.366893 0.405704 -0.755659 0.421793 -0.798575 0.348853 -0.749049 0.349703 0.389211 -0.718978 0.395584 0.332692 -0.812764 0.438670 0.374895 -0.761775 0.356953 0.408195 -0.736382 0.379896 0.375926 -0.825709 0.406825 0.393549 -0.765632 0.372059 0.381452 -0.841635 0.488960 0.386864 -0.737857 0.420680 0.425714 0.316756 0.346035 -0.00000 -2.0326 3.7207 -0.7559 4.3066 -102.4928 -100.0756 -93.2579 30.8998 1.3329 12.8686 -3.8840 -1.4668 5.3508 30.8998 1.3329 12.8686 6.2780 -19.2580 -4.2889 36.3948 104.3862 -11.3842 -68.1664 49.0300 10.7748 -15.7610 -3794.4478 -1784.8887 -1261.5797 371.6529 -63.7625 266.5519 199.8691 66.5503 34.9441 -992.8153 -577.3720 -482.3813 -13.9242 11.8995 81.8577 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF316 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7434578 RMSD=6.749e-09 Dipole=1.2930645,0.2115455,-1.0742739 Quadrupole=-13.118076,22.4738013,-9.3557253,2.8333751,13.8673254,-7.091702 PG=C01 [X(H28O14)] 0 -0.6903890678 -1.63868278 -3.1085428819 0 1.765580113 2.1919222947 -2.9956578771 0 -0.2828231725 -1.8054149281 1.135755764 0 2.0109042662 -0.9477021605 -2.9827968736 0 1.0565899637 -1.1492597782 -3.0686890901 0 0.8094421887 3.1341225999 2.1665464808 0 1.4208905205 3.8064981872 2.490169183 0 2.2991317238 -1.4803761068 -2.2155075256 0 -0.0352660562 3.5984555283 1.9625916258 0 2.2466439927 1.6890802161 -2.3270087127 0 2.164405668 0.7438400418 -2.604467586 0 -1.1611566185 -2.2404371174 0.9814394128 0 -1.2697886395 -2.9017256715 1.6765149836 0 2.4586939661 -2.5624297841 -0.7027728055 0 3.1706297973 -3.206829584 -0.6065150825 0 1.6371062089 -3.0784685441 -0.8891073432 0 0.3532854521 0.6624038916 3.4205042755 0 0.5446923551 1.5425893237 3.0368558649 0 0.7954038498 0.0352811268 2.8226608454 0 1.2134044697 -0.9603965298 1.2028227648 0 1.7900043959 -1.5193325631 0.6426258993 0 1.0925646547 -0.1234563804 0.6956215263 0 -2.4113867003 -0.8446426216 -1.1624802381 0 -2.0799003449 -1.3876242976 -0.4235684668 0 -2.3145233256 0.0742098898 -0.8411029347 0 -0.0035310681 -3.6372566624 -1.2400229852 0 -0.4807243179 -3.2434124058 -0.4836341673 0 -0.2369652804 -3.0543203869 -1.9903777941 0 -1.9606696287 1.6503513248 0.1294217708 0 -2.1031311403 1.1444408767 0.9631688091 0 -0.9909630786 1.5812107156 -0.0230373019 0 -2.1993638099 0.0847493978 2.4023365239 0 -2.0051731139 -0.7512340396 1.9404354963 0 -1.3460151749 0.3159660015 2.830432159 0 0.7788999184 1.4377209318 -0.0318575195 0 1.3155974627 1.6231501808 -0.8365573586 0 0.9982478883 2.1135052771 0.64003496 0 -1.6588962581 4.0993396559 1.4236679674 0 -1.8607699426 3.2922365035 0.8992307731 0 -1.3495220368 -1.268546705 -2.4714513535 0 -1.5954627027 4.8119114857 0.7757820687 0 -1.1708015578 -1.8130290604 -3.9268592574 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:-.6904,-1.6387,-3.1085;1.7656,2.1919,-2.9957;-.2828,-1.8054,1.1358;2.0109,-.9477,-2.9828;1.0566,-1.1493,-3.0687;.8094,3.1341,2.1665;1.4209,3.8065,2.4902;2.2991,-1.4804,-2.2155;-.0353,3.5985,1.9626;2.2466,1.6891,-2.327;2.1644,.7438,-2.6045;-1.1612,-2.2404,.9814;-1.2698,-2.9017,1.6765;2.4587,-2.5624,-.7028;3.1706,-3.2068,-.6065;1.6371,-3.0785,-.8891;.3533,.6624,3.4205;.5447,1.5426,3.0369;.7954,.0353,2.8227;1.2134,-.9604,1.2028;1.79,-1.5193,.6426;1.0926,-.1235,.6956;-2.4114,-.8446,-1.1625;-2.0799,-1.3876,-.4236;-2.3145,.0742,-.8411;-.0035,-3.6373,-1.24;-.4807,-3.2434,-.4836;-.237,-3.0543,-1.9904;-1.9607,1.6504,.1294;-2.1031,1.1444,.9632;-.991,1.5812,-.023;-2.1994,.0847,2.4023;-2.0052,-.7512,1.9404;-1.346,.316,2.8304;.7789,1.4377,-.0319;1.3156,1.6232,-.8366;.9982,2.1135,.64;-1.6589,4.0993,1.4237;-1.8608,3.2922,.8992;-1.3495,-1.2685,-2.4715;-1.5955,4.8119,.7758;-1.1708,-1.813,-3.9269; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF316/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 CONF316 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 1284.6920198940 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) -0.0453240028 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.551710 0.000000 4.267081 6.102724 0.000000 2.791102 3.149221 4.791590 0.000000 1.814679 3.416357 4.461157 0.979142 0.000000 7.270195 5.333882 5.162810 6.679861 6.768762 0.000000 8.090307 5.728871 6.019190 7.273506 7.456082 0.964723 0.000000 3.124069 3.791977 4.243007 0.977522 1.543200 6.535684 7.132022 0.000000 7.319372 5.459452 5.472363 7.022196 7.003337 0.985259 1.562694 6.978571 0.000000 4.506769 0.965072 5.531766 2.727316 3.165832 4.934140 5.326399 3.171851 5.220488 0.000000 3.752381 1.552106 5.145571 1.740118 2.242004 5.505629 5.990661 2.261986 5.817681 0.988547 0.000000 4.160731 6.635428 0.992234 5.239113 4.744745 5.845822 6.746011 4.771976 6.026853 6.164417 5.729224 0.000000 4.982746 7.549034 1.571120 6.024146 5.567777 6.402718 7.273380 5.468571 6.622556 7.033420 6.588676 0.965522 0.000000 4.069123 5.323682 3.386617 2.829553 3.092007 6.588151 7.199664 1.866726 7.161041 4.556144 3.825502 4.005442 4.435957 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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:-2.9753,.2199,1.9817;-.5863,3.959,.967;-.6068,-1.8507,-.9011;-3.0111,2.1931,.008;-2.9916,1.5435,.7403;3.5019,1.2655,-1.15;4.0643,1.8715,-1.6472;-3.0135,1.6423,-.7995;3.9273,1.1475,-.2692;-.6717,3.5933,.078;-1.5367,3.1148,.0764;-.8235,-2.5608,-.2429;-.874,-3.39,-.735;-2.9462,.2919,-2.0867;-3.5423,.2772,-2.8455;-3.2571,-.4167,-1.4725;2.5048,-1.1627,-2.1498;2.8915,-.3134,-1.8534;1.5616,-.9666,-2.2841;-.2785,-.4757,-1.8804;-1.1788,-.1773,-2.1235;.0735,.2245,-1.282;-.7823,-1.3446,2.3313;-.8199,-1.861,1.5051;.0862,-.8962,2.2891;-3.5082,-1.5564,-.1439;-2.6364,-1.9978,-.134;-3.4703,-.951,.6238;1.7876,-.2333,1.8231;1.9473,-1.0608,1.312;1.4142,.3855,1.1552;2.0467,-2.5125,.2698;1.0867,-2.6628,.1933;2.2822,-2.0839,-.5821;.8841,1.3639,-.2285;.407,2.2179,-.1143;1.7538,1.5552,-.6326;4.359,.7595,1.4162;3.4759,.4219,1.687;-2.1515,-.2827,2.1962;4.4877,1.568,1.9273;-3.4937,.2529,2.7947; 0.4022746 0.2430218 0.2205711 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= 1.49D-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= 484 484 484 484 484 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74345782492 -1070.74345782494 -0.000000000021 -1070.74345782 2 1.067079669824e+03 -5.099710431290e+03 1.677226975625e+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. PT11751.400S Tue Nov 5 09:25:25 2024 -19.13200 -19.12977 -19.12895 -19.12755 -19.12529 -19.12146 -19.11997 -19.11862 -19.11751 -19.11698 -19.11668 -19.11599 -19.11552 -19.11452 -1.03073 -1.02541 -1.02065 -1.01930 -1.01598 -1.01281 -1.01034 -1.00775 -1.00438 -1.00314 -0.99899 -0.99417 -0.99114 -0.98932 -0.54811 -0.54433 -0.54282 -0.53951 -0.53664 -0.53324 -0.52943 -0.52866 -0.52540 -0.52484 -0.52310 -0.52190 -0.51848 -0.51815 -0.44461 -0.43744 -0.42278 -0.42005 -0.41927 -0.40785 -0.40628 -0.40234 -0.39758 -0.38865 -0.38764 -0.38399 -0.37558 -0.36479 -0.33133 -0.32999 -0.32896 -0.32765 -0.32510 -0.32400 -0.32247 -0.32101 -0.31979 -0.31885 -0.31730 -0.31626 -0.31507 -0.31355 -0.00077 0.02489 0.03561 0.04377 0.05576 0.06368 0.07226 0.08018 0.08710 0.09880 0.09947 0.10760 0.10884 0.11507 0.11877 0.12751 0.13031 0.13944 0.14006 0.14449 0.14680 0.15481 0.15597 0.16240 0.16646 0.17249 0.17970 0.18237 0.18647 0.18981 0.19390 0.19739 0.20138 0.20311 0.20966 0.21290 0.21616 0.22135 0.22586 0.22820 0.23403 0.24107 0.24280 0.24564 0.24776 0.25075 0.25540 0.25943 0.26393 0.26728 0.27094 0.27385 0.27458 0.27674 0.27882 0.28167 0.28461 0.28802 0.28841 0.28946 0.29752 0.30071 0.30537 0.30792 0.31371 0.31742 0.33804 0.35012 0.35964 0.37379 0.39233 0.39586 0.41235 0.41926 0.44138 0.46456 0.47134 0.47256 0.48280 0.48806 0.49876 0.50804 0.51324 0.51840 0.52946 0.53424 0.54502 0.55265 0.55408 0.55998 0.56117 0.56902 0.57495 0.58083 0.58233 0.59133 0.60445 0.61402 0.62180 0.62618 0.63337 0.63465 0.64216 0.66117 0.66465 0.68539 0.68672 0.69511 0.70747 0.71425 0.72443 0.74295 0.93946 0.94290 0.95042 0.96573 0.96760 0.97185 0.97509 0.98586 0.99140 0.99829 1.00298 1.01485 1.02632 1.02677 1.04029 1.04550 1.04757 1.04937 1.05552 1.06130 1.06393 1.06830 1.07125 1.07817 1.08683 1.09030 1.09143 1.10252 1.10621 1.11108 1.11785 1.12754 1.13248 1.13550 1.14613 1.14840 1.15744 1.17072 1.17655 1.18501 1.19680 1.20521 1.23808 1.25032 1.25820 1.26682 1.27977 1.28780 1.29036 1.29682 1.29892 1.31470 1.32777 1.33202 1.33845 1.34302 1.35003 1.35657 1.36374 1.36891 1.37974 1.39014 1.39303 1.39504 1.40370 1.41655 1.42361 1.42881 1.44746 1.44959 1.46195 1.46634 1.47324 1.48692 1.49955 1.50625 1.51088 1.52640 1.53608 1.54122 1.55141 1.56949 1.58817 1.59949 1.60522 1.61357 1.62080 1.62388 1.62891 1.63664 1.64143 1.65102 1.65401 1.66944 1.68345 1.69962 1.70087 1.71475 1.73604 1.75059 1.75183 1.76539 1.77982 1.78486 1.79793 1.80222 1.81065 1.82284 1.83486 1.84674 1.85782 1.91689 2.02259 2.02852 2.03270 2.04709 2.04854 2.05984 2.15843 2.19673 2.22091 2.25528 2.26182 2.28061 2.30076 2.32096 2.32757 2.33601 2.34396 2.35210 2.35540 2.36395 2.37634 2.39511 2.41115 2.42458 2.45716 2.46880 2.48178 2.49074 2.53175 2.55266 2.56577 2.58935 2.61293 2.64023 2.67109 2.68732 2.69558 2.70539 2.70783 2.72922 2.73368 2.74180 2.74998 2.75906 2.76738 2.77082 2.78238 2.79602 2.80252 2.82345 2.83275 2.83546 2.85271 2.88805 2.90221 2.90687 3.06752 3.07318 3.07570 3.09136 3.09472 3.09601 3.09965 3.10723 3.11209 3.11436 3.12145 3.12646 3.12970 3.13018 3.13421 3.13722 3.14298 3.15294 3.15563 3.15610 3.16638 3.17137 3.17252 3.17977 3.18600 3.19772 3.21388 3.22231 3.29614 3.30079 3.30828 3.31518 3.31822 3.32456 3.33806 3.34446 3.35458 3.35793 3.36771 3.37081 3.39406 3.41780 3.68215 3.68909 3.70178 3.70294 3.70749 3.72361 3.72833 3.73653 3.74771 3.75643 3.76256 3.76739 3.82617 3.83188 3.90649 3.91605 3.91976 3.92659 3.93067 3.93636 3.93811 3.94607 3.95247 3.95984 3.97251 3.98003 4.01657 4.03219 5.00916 5.01155 5.02051 5.02678 5.02959 5.03241 5.03861 5.05118 5.05366 5.05741 5.10956 5.11388 5.14305 5.21863 5.34962 5.38778 5.40329 5.41449 5.42145 5.44126 5.44963 5.45992 5.46971 5.47226 5.49262 5.51426 5.53186 5.55152 5.65792 5.65842 5.66931 5.67220 5.67885 5.68786 5.71065 5.71802 5.72866 5.74876 5.75251 5.75786 5.78619 5.79627 49.86969 49.89118 49.91181 49.91486 49.91675 49.92358 49.92735 49.93149 49.93508 49.95431 49.95668 49.96474 49.97076 49.99436 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 -0.782663 0.316424 0.452129 -0.754607 0.394664 -0.757918 0.352124 0.366893 0.405704 -0.755659 0.421793 -0.798575 0.348853 -0.749049 0.349703 0.389211 -0.718978 0.395584 0.332692 -0.812764 0.438670 0.374895 -0.761775 0.356953 0.408195 -0.736382 0.379896 0.375926 -0.825709 0.406825 0.393549 -0.765632 0.372059 0.381452 -0.841635 0.488960 0.386864 -0.737857 0.420680 0.425714 0.316756 0.346035 -0.00000 -2.0326 3.7207 -0.7559 4.3066 -102.4928 -100.0756 -93.2579 30.8998 1.3329 12.8686 -3.8840 -1.4668 5.3508 30.8998 1.3329 12.8686 6.2780 -19.2580 -4.2889 36.3948 104.3862 -11.3842 -68.1664 49.0300 10.7748 -15.7610 -3794.4478 -1784.8887 -1261.5797 371.6529 -63.7625 266.5519 199.8691 66.5503 34.9441 -992.8153 -577.3720 -482.3813 -13.9242 11.8995 81.8577 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF316water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7434578 RMSD=6.749e-09 Dipole=1.2930645,0.2115455,-1.0742739 Quadrupole=-13.118076,22.4738013,-9.3557253,2.8333751,13.8673254,-7.091702 PG=C01 [X(H28O14)] 0 -0.6903890678 -1.63868278 -3.1085428819 0 1.765580113 2.1919222947 -2.9956578771 0 -0.2828231725 -1.8054149281 1.135755764 0 2.0109042662 -0.9477021605 -2.9827968736 0 1.0565899637 -1.1492597782 -3.0686890901 0 0.8094421887 3.1341225999 2.1665464808 0 1.4208905205 3.8064981872 2.490169183 0 2.2991317238 -1.4803761068 -2.2155075256 0 -0.0352660562 3.5984555283 1.9625916258 0 2.2466439927 1.6890802161 -2.3270087127 0 2.164405668 0.7438400418 -2.604467586 0 -1.1611566185 -2.2404371174 0.9814394128 0 -1.2697886395 -2.9017256715 1.6765149836 0 2.4586939661 -2.5624297841 -0.7027728055 0 3.1706297973 -3.206829584 -0.6065150825 0 1.6371062089 -3.0784685441 -0.8891073432 0 0.3532854521 0.6624038916 3.4205042755 0 0.5446923551 1.5425893237 3.0368558649 0 0.7954038498 0.0352811268 2.8226608454 0 1.2134044697 -0.9603965298 1.2028227648 0 1.7900043959 -1.5193325631 0.6426258993 0 1.0925646547 -0.1234563804 0.6956215263 0 -2.4113867003 -0.8446426216 -1.1624802381 0 -2.0799003449 -1.3876242976 -0.4235684668 0 -2.3145233256 0.0742098898 -0.8411029347 0 -0.0035310681 -3.6372566624 -1.2400229852 0 -0.4807243179 -3.2434124058 -0.4836341673 0 -0.2369652804 -3.0543203869 -1.9903777941 0 -1.9606696287 1.6503513248 0.1294217708 0 -2.1031311403 1.1444408767 0.9631688091 0 -0.9909630786 1.5812107156 -0.0230373019 0 -2.1993638099 0.0847493978 2.4023365239 0 -2.0051731139 -0.7512340396 1.9404354963 0 -1.3460151749 0.3159660015 2.830432159 0 0.7788999184 1.4377209318 -0.0318575195 0 1.3155974627 1.6231501808 -0.8365573586 0 0.9982478883 2.1135052771 0.64003496 0 -1.6588962581 4.0993396559 1.4236679674 0 -1.8607699426 3.2922365035 0.8992307731 0 -1.3495220368 -1.268546705 -2.4714513535 0 -1.5954627027 4.8119114857 0.7757820687 0 -1.1708015578 -1.8130290604 -3.9268592574 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:-.6904,-1.6387,-3.1085;1.7656,2.1919,-2.9957;-.2828,-1.8054,1.1358;2.0109,-.9477,-2.9828;1.0566,-1.1493,-3.0687;.8094,3.1341,2.1665;1.4209,3.8065,2.4902;2.2991,-1.4804,-2.2155;-.0353,3.5985,1.9626;2.2466,1.6891,-2.327;2.1644,.7438,-2.6045;-1.1612,-2.2404,.9814;-1.2698,-2.9017,1.6765;2.4587,-2.5624,-.7028;3.1706,-3.2068,-.6065;1.6371,-3.0785,-.8891;.3533,.6624,3.4205;.5447,1.5426,3.0369;.7954,.0353,2.8227;1.2134,-.9604,1.2028;1.79,-1.5193,.6426;1.0926,-.1235,.6956;-2.4114,-.8446,-1.1625;-2.0799,-1.3876,-.4236;-2.3145,.0742,-.8411;-.0035,-3.6373,-1.24;-.4807,-3.2434,-.4836;-.237,-3.0543,-1.9904;-1.9607,1.6504,.1294;-2.1031,1.1444,.9632;-.991,1.5812,-.023;-2.1994,.0847,2.4023;-2.0052,-.7512,1.9404;-1.346,.316,2.8304;.7789,1.4377,-.0319;1.3156,1.6232,-.8366;.9982,2.1135,.64;-1.6589,4.0993,1.4237;-1.8608,3.2922,.8992;-1.3495,-1.2685,-2.4715;-1.5955,4.8119,.7758;-1.1708,-1.813,-3.9269; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF316/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 CONF316 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 1284.6920198940 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) -0.0453240028 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.551710 0.000000 4.267081 6.102724 0.000000 2.791102 3.149221 4.791590 0.000000 1.814679 3.416357 4.461157 0.979142 0.000000 7.270195 5.333882 5.162810 6.679861 6.768762 0.000000 8.090307 5.728871 6.019190 7.273506 7.456082 0.964723 0.000000 3.124069 3.791977 4.243007 0.977522 1.543200 6.535684 7.132022 0.000000 7.319372 5.459452 5.472363 7.022196 7.003337 0.985259 1.562694 6.978571 0.000000 4.506769 0.965072 5.531766 2.727316 3.165832 4.934140 5.326399 3.171851 5.220488 0.000000 3.752381 1.552106 5.145571 1.740118 2.242004 5.505629 5.990661 2.261986 5.817681 0.988547 0.000000 4.160731 6.635428 0.992234 5.239113 4.744745 5.845822 6.746011 4.771976 6.026853 6.164417 5.729224 0.000000 4.982746 7.549034 1.571120 6.024146 5.567777 6.402718 7.273380 5.468571 6.622556 7.033420 6.588676 0.965522 0.000000 4.069123 5.323682 3.386617 2.829553 3.092007 6.588151 7.199664 1.866726 7.161041 4.556144 3.825502 4.005442 4.435957 0.000000 4.860730 6.068665 4.114099 3.477835 3.842533 7.312507 7.863702 2.515752 7.949213 5.271032 4.540054 4.713798 5.002263 0.965075 0.000000 3.523650 5.677242 3.067061 3.010552 2.968067 6.972685 7.672615 2.179797 7.450526 5.016833 4.222623 3.468648 3.881197 0.987939 1.564618 0.000000 7.000908 6.745453 3.422695 6.807526 6.773950 2.808893 3.448280 6.335807 3.301042 6.137815 6.291826 4.082776 4.287060 5.642137 6.255021 5.849365 0.000000 7.029356 6.188976 3.938032 6.677391 6.692217 1.833169 2.488347 6.309017 2.391021 5.629311 5.923344 4.630977 4.989469 5.873620 6.536565 6.161228 0.979055 0.000000 6.339473 6.280539 2.719629 6.012241 6.014928 3.167570 3.837169 5.471888 3.758450 5.600022 5.641803 3.520954 3.768910 4.684370 5.283202 4.917431 0.972712 1.542956 0.000000 4.761552 5.279134 1.719666 4.260936 4.278560 4.225759 4.942024 3.624109 4.787438 4.532882 4.278351 2.706669 3.187380 2.783622 3.485814 3.006979 2.879479 3.174239 1.946786 0.000000 4.498651 5.197222 2.149799 3.676853 3.801146 4.993844 5.649260 2.903387 5.591572 4.395584 3.975644 3.056818 3.513157 1.829015 2.512792 2.191002 3.813233 4.081483 2.856327 0.979131 0.000000 4.466151 4.409022 2.216843 3.879883 3.901743 3.585471 4.332752 3.430992 4.090213 3.708569 3.576539 3.105247 3.776459 3.125765 3.939683 3.397056 2.930716 2.925278 2.153555 0.986065 1.561314 0.000000 2.716522 5.479810 3.276546 4.783391 3.969041 6.106286 7.047078 4.868471 5.929009 5.428916 5.053759 2.847404 3.687103 5.184574 6.086701 4.631955 5.560427 5.663188 5.190291 4.329800 4.622262 4.031169 0.000000 3.033622 5.849489 2.415684 4.845396 4.109873 5.958455 6.908279 4.732396 5.893665 5.639874 5.226241 1.882930 2.712772 4.696484 5.559770 4.109966 4.989980 5.239196 4.563994 3.697773 4.016252 3.593778 0.975040 0.000000 3.273087 5.076816 3.401289 4.933607 4.221780 5.307370 6.243450 5.058808 5.047378 5.061617 4.859904 3.163780 4.035599 5.454778 6.395870 5.055399 5.062062 5.036846 4.805864 4.206461 4.646286 3.742839 0.978241 1.538292 0.000000 2.820893 6.339664 3.012967 3.785355 3.264660 7.623465 8.447058 3.302417 7.912855 5.883425 5.075004 2.868117 3.263527 2.739789 3.265256 1.768354 6.350977 6.739662 5.534549 3.822827 3.353616 4.158718 3.688153 3.168399 4.390308 0.000000 3.083709 6.395233 2.174724 4.210025 3.664876 7.025734 7.884217 3.719581 7.279671 5.930097 5.233816 1.901417 2.324998 3.025217 3.653604 2.162596 5.585094 6.029191 4.828035 3.305506 3.065473 3.687819 3.153155 2.450494 3.807522 0.977216 0.000000 1.860085 5.704721 3.366687 3.236611 2.542695 7.528068 8.360300 2.993288 7.741194 5.364838 4.535384 3.216867 3.812625 3.027617 3.681038 2.173827 6.590909 6.856796 5.811778 4.084681 3.660260 4.191922 3.208769 2.937546 3.927440 0.978437 1.538002 0.000000 4.787042 4.893297 3.971171 5.675314 5.212446 3.744993 4.653713 5.783256 3.295876 4.872067 5.031119 4.062436 4.857182 6.162049 7.103805 6.028526 4.142662 3.839482 4.178269 4.247698 4.937391 3.576201 2.845549 3.090196 1.884503 5.802118 5.149272 5.440463 0.000000 5.130346 5.633512 3.470584 6.072314 5.612555 3.726934 4.673008 6.031050 3.361116 5.481099 5.576772 3.513552 4.192229 6.109542 7.014985 5.937446 3.507825 3.386690 3.617935 3.935376 4.728101 3.448422 2.927432 2.887029 2.108430 5.668069 4.896805 5.462198 0.985583 0.000000 4.469721 4.099753 3.648766 4.915972 4.574269 3.232224 4.133419 5.000496 2.987533 3.975175 4.161889 3.955115 4.802389 5.434329 6.370607 5.419358 3.809093 3.423839 3.698514 3.580745 4.217850 2.786297 3.033265 3.187505 2.166124 5.448713 4.873344 5.091865 0.984050 1.549286 0.000000 5.967999 7.021346 2.974908 6.913174 6.485070 4.290360 5.192819 6.634046 4.150039 6.686372 6.674202 2.916044 3.210913 6.192476 6.980295 5.963057 2.808268 3.171397 3.024525 3.765389 4.645936 3.713895 3.690073 3.188714 3.245500 5.651707 4.728553 5.744624 2.770239 1.789807 3.095491 0.000000 5.292297 6.873556 2.173775 6.356547 5.884229 4.803039 5.728267 6.027483 4.775021 6.499551 6.346399 1.962081 2.288025 5.494824 6.269437 5.166094 3.122708 3.600775 3.039763 3.308635 4.083829 3.397005 3.130786 2.449304 2.917878 4.738250 3.796184 4.886927 3.008216 2.135001 3.213121 0.974644 0.000000 6.286646 6.866190 2.915915 6.830768 6.535980 3.609536 4.467142 6.478846 3.639498 6.433649 6.484155 3.160402 3.419192 5.936709 6.680028 5.852877 1.831892 2.263181 2.159750 3.290721 4.241396 3.270654 4.292479 3.745574 3.804816 5.830852 4.939731 5.985736 3.074710 2.178593 3.141527 0.982309 1.538018 0.000000 4.592283 3.213483 3.606731 3.989501 3.998991 2.776993 3.519073 3.949015 3.051142 2.735904 3.003235 4.280121 5.093767 4.390107 5.255707 4.676255 3.563856 3.079424 3.180469 2.732068 3.197096 1.750682 4.082330 4.038410 3.476105 5.275155 4.868651 5.004620 2.752538 3.063037 1.775692 4.077485 4.053705 3.737151 0.000000 4.452578 2.277653 4.266149 3.420391 3.568719 3.399686 3.980604 3.535636 3.682648 1.758590 2.149225 4.936267 5.785694 4.340927 5.179070 4.712892 4.468965 3.950204 4.022662 3.293058 3.505459 2.334084 4.481812 4.556833 3.946773 5.438269 5.199496 5.061668 3.415813 3.893056 2.446180 5.021162 4.937298 4.715901 0.984871 0.000000 5.566170 3.716613 4.152688 4.849884 4.940007 1.845954 2.543196 4.770996 2.241068 3.246841 3.709812 4.872002 5.600966 5.079410 5.880399 5.450047 3.201981 2.505276 3.020599 3.132394 3.718117 2.239639 4.860587 4.781648 4.162565 6.132654 5.669793 5.928849 3.038162 3.265280 2.163322 4.176874 4.349518 3.677575 0.977874 1.587918 0.000000 7.375896 5.907260 6.069810 7.639175 7.423135 2.752491 3.272349 7.748730 1.782554 5.927071 6.488674 6.374644 7.016427 8.115138 8.990332 8.230036 4.455194 3.741009 4.949479 5.822355 6.638857 5.092406 5.630041 5.804851 4.664837 8.348078 7.677363 8.053102 2.786339 3.023381 2.979944 4.167353 4.890299 4.048555 3.891737 4.481935 3.408524 0.000000 6.461115 5.434268 5.341527 6.930879 6.631913 2.959919 3.683048 7.055792 2.134706 5.463477 5.913735 5.577338 6.270454 7.449920 8.355843 7.484596 4.263201 3.662916 4.621969 5.256197 6.045262 4.520022 4.654847 4.868153 3.686509 7.486229 6.821404 7.159983 1.816142 2.162372 2.129496 3.558363 4.177872 3.585066 3.357679 3.985990 3.103316 0.983465 0.000000 0.988606 4.685456 3.799739 3.414217 2.481995 6.749492 7.618986 3.663749 6.713845 4.658415 4.051553 3.592006 4.458616 4.393730 5.259914 3.834003 6.429873 6.467765 5.859036 4.490416 4.429108 4.159972 1.738004 2.177489 2.322124 2.989798 2.933653 2.158287 3.957020 4.264628 3.774177 5.129079 4.490238 5.533594 4.219678 4.258832 5.160586 6.639418 5.694174 0.000000 7.584016 5.690757 6.755858 7.765690 7.572906 3.245423 3.612252 7.981764 2.305473 5.843045 6.489368 7.068701 7.772875 8.544192 9.430090 8.687891 5.292503 4.514553 5.720328 6.433633 7.180792 5.620478 6.034832 6.333038 5.057389 8.830977 8.229035 8.448358 3.247556 3.707180 3.382449 5.035518 5.698497 4.949478 4.204170 4.608916 3.745285 0.965162 1.547592 6.897607 0.000000 0.964798 5.052634 5.139906 3.429766 2.477563 8.094768 8.914831 3.883274 8.078319 5.148128 4.405668 4.926882 5.709016 4.912186 5.640513 4.325924 7.901542 7.918107 7.268991 5.720582 5.452781 5.417085 3.180977 3.644239 3.793634 3.451002 3.791834 2.482502 5.391875 5.790358 5.176199 6.687169 6.020692 7.086911 5.435048 5.247807 6.401482 7.988897 7.059103 1.564166 8.135417 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:-2.9753,.2199,1.9817;-.5863,3.959,.967;-.6068,-1.8507,-.9011;-3.0111,2.1931,.008;-2.9916,1.5435,.7403;3.5019,1.2655,-1.15;4.0643,1.8715,-1.6472;-3.0135,1.6423,-.7995;3.9273,1.1475,-.2692;-.6717,3.5933,.078;-1.5367,3.1148,.0764;-.8235,-2.5608,-.2429;-.874,-3.39,-.735;-2.9462,.2919,-2.0867;-3.5423,.2772,-2.8455;-3.2571,-.4167,-1.4725;2.5048,-1.1627,-2.1498;2.8915,-.3134,-1.8534;1.5616,-.9666,-2.2841;-.2785,-.4757,-1.8804;-1.1788,-.1773,-2.1235;.0735,.2245,-1.282;-.7823,-1.3446,2.3313;-.8199,-1.861,1.5051;.0862,-.8962,2.2891;-3.5082,-1.5564,-.1439;-2.6364,-1.9978,-.134;-3.4703,-.951,.6238;1.7876,-.2333,1.8231;1.9473,-1.0608,1.312;1.4142,.3855,1.1552;2.0467,-2.5125,.2698;1.0867,-2.6628,.1933;2.2822,-2.0839,-.5821;.8841,1.3639,-.2285;.407,2.2179,-.1143;1.7538,1.5552,-.6326;4.359,.7595,1.4162;3.4759,.4219,1.687;-2.1515,-.2827,2.1962;4.4877,1.568,1.9273;-3.4937,.2529,2.7947; 0.4022746 0.2430218 0.2205711 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= 8.43D-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= 864 861 861 861 864 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75435410532 -1070.78123760503 -0.026883499708 -1070.78134985297 -0.000112247939 -1070.78137035657 -0.000020503604 -1070.78138107866 -0.000010722090 -1070.78138116215 -0.000000083493 -1070.78138118461 -0.000000022456 -1070.78138118499 -0.000000000377 -1070.78138118506 -0.000000000072 -1070.78138119 9 1.066982128790e+03 -5.100063643578e+03 1.677639805586e+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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1.93647 1.94587 1.96703 1.98295 1.99104 2.03818 2.05608 2.06348 2.07750 2.08453 2.10038 2.12521 2.13513 2.15912 2.17455 2.18451 2.19979 2.21113 2.22694 2.23560 2.26350 2.26357 2.27723 2.29810 2.30313 2.31492 2.32677 2.33771 2.35399 2.37529 2.37876 2.38415 2.69536 2.70834 2.72285 2.73061 2.74063 2.75347 2.75912 2.76830 2.78331 2.79508 2.79959 2.80156 2.81927 2.83448 2.83861 2.85413 2.86172 2.87366 2.89944 2.91050 2.91927 2.93108 2.95825 2.99984 3.01355 3.03786 3.08533 3.11494 3.12651 3.13931 3.14324 3.14711 3.15893 3.17107 3.18428 3.19178 3.21310 3.21935 3.22216 3.23629 3.24057 3.24832 3.25864 3.27327 3.28236 3.28759 3.29594 3.30756 3.31107 3.31466 3.31821 3.32966 3.33535 3.35490 3.35905 3.36181 3.37704 3.37975 3.38156 3.39719 3.40190 3.41068 3.42514 3.43064 3.43424 3.43646 3.45394 3.46078 3.46160 3.46543 3.47598 3.48232 3.48429 3.49277 3.50334 3.50796 3.51335 3.52013 3.52418 3.53590 3.54100 3.54221 3.54998 3.56078 3.57241 3.57926 3.58418 3.58589 3.59378 3.59818 3.60537 3.62222 3.63715 3.64104 3.66184 3.67670 3.74878 3.80230 3.82218 3.82499 3.82752 3.84286 3.86002 3.86535 3.89402 3.92475 3.94740 3.96435 3.97568 4.00120 4.00634 4.01628 4.02759 4.03728 4.04557 4.05878 4.08695 4.09637 4.10950 4.12192 4.12951 4.13933 4.14385 4.14762 4.15687 4.16725 4.17633 4.19149 4.19313 4.20102 4.21698 4.22309 4.22639 4.23857 4.24257 4.26796 4.28263 4.28718 4.29993 4.30987 4.32043 4.33724 4.35172 4.36005 4.37368 4.38053 4.38382 4.38964 4.40670 4.40979 4.42491 4.43211 4.48030 4.50081 4.64244 4.64550 4.64753 4.65014 4.65500 4.69638 4.72069 4.74625 4.76010 4.76833 4.78467 4.80187 4.81232 4.83260 4.84604 4.85648 4.86762 4.87647 4.88029 4.89321 4.90157 4.90944 4.91162 4.92316 4.93155 4.95348 4.98562 5.01661 5.02280 5.03698 5.03902 5.04592 5.05603 5.06688 5.08205 5.08582 5.08840 5.10249 5.14073 5.16082 5.16726 5.17231 5.18562 5.18660 5.20202 5.20558 5.21406 5.22298 5.22838 5.25332 5.25761 5.26598 5.27136 5.27823 5.28064 5.28538 5.28804 5.29239 5.29343 5.30961 5.32061 5.32851 5.33414 5.33846 5.34641 5.35245 5.35467 5.36077 5.36249 5.36750 5.38157 5.38462 5.39426 5.39554 5.40498 5.40944 5.41378 5.42005 5.42236 5.43552 5.43941 5.45348 5.45515 5.46283 5.46658 5.47424 5.47760 5.48521 5.49910 5.51023 5.51197 5.52822 5.53266 5.55265 5.55898 5.56926 5.57029 5.57695 5.58003 5.58667 5.58723 5.59055 5.59415 5.59469 5.60099 5.60154 5.61069 5.61434 5.62011 5.62890 5.63465 5.64062 5.65395 5.66124 5.68475 5.69174 5.70778 5.71936 5.73196 5.74063 5.74994 5.75314 5.75972 5.77688 5.78775 5.80944 5.82056 5.82431 5.84437 5.85826 5.87846 5.90061 5.90925 5.91743 5.92436 5.94384 5.95167 5.96478 5.98052 6.00398 6.93151 6.95469 6.95650 6.96502 6.97707 6.98240 6.99102 6.99498 7.00358 7.00708 7.01065 7.01951 7.02242 7.02851 7.03589 7.04768 7.05137 7.06254 7.07034 7.08262 7.08846 7.09722 7.10286 7.11341 7.12427 7.13640 7.18134 7.21619 14.36294 14.36391 14.36623 14.37356 14.37563 14.37773 14.38257 14.38670 14.38824 14.39069 14.39577 14.39707 14.40031 14.40234 14.40838 14.41049 14.41258 14.41413 14.41711 14.42082 14.42777 14.43078 14.43698 14.43955 14.44760 14.45339 14.45858 14.46045 14.46266 14.46749 14.47620 14.47711 14.48135 14.48324 14.49955 14.51054 14.52375 14.52702 14.53259 14.55339 14.55542 14.58645 14.66882 14.67360 14.67515 14.67997 14.68440 14.68621 14.69397 14.69899 14.70322 14.70607 14.70999 14.73989 14.79041 14.82336 15.05647 15.05834 15.06226 15.06490 15.06778 15.06979 15.07438 15.08394 15.08444 15.08767 15.08911 15.09109 15.09325 15.11665 50.01684 50.01982 50.02431 50.03100 50.03842 50.04717 50.05736 50.06461 50.07226 50.07871 50.08557 50.09734 50.10644 50.14514 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 -0.794086 0.293871 0.550690 -0.853974 0.441381 -0.733502 0.300961 0.405613 0.447631 -0.830330 0.512733 -0.848663 0.320376 -0.747508 0.310396 0.446899 -0.761682 0.419378 0.336592 -0.905750 0.432245 0.479817 -0.819958 0.377550 0.424541 -0.819805 0.420406 0.410963 -0.941656 0.456141 0.472397 -0.827071 0.401276 0.411916 -0.897368 0.517741 0.399051 -0.794603 0.498608 0.495041 0.291408 0.300334 -0.00000 -1.9158 3.5830 -0.7480 4.1313 -100.5517 -98.7563 -92.2387 29.7884 1.3213 12.3104 -3.3695 -1.5741 4.9435 29.7884 1.3213 12.3104 8.4872 -18.6373 -3.7986 35.4386 100.6798 -11.4032 -66.7276 47.4337 9.8495 -15.3833 -3736.9699 -1764.9346 -1249.9284 360.0621 -61.9581 258.7361 192.4374 63.8793 33.4673 -979.2357 -573.7804 -478.4540 -13.2883 11.9956 77.9889 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF316 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7813812 RMSD=3.241e-09 Dipole=1.2473693,0.2141632,-1.019832 Quadrupole=-12.6923361,21.7606279,-9.0682918,2.6737557,13.2810934,-6.6206337 PG=C01 [X(H28O14)] 0 -0.6903890678 -1.63868278 -3.1085428819 0 1.765580113 2.1919222947 -2.9956578771 0 -0.2828231725 -1.8054149281 1.135755764 0 2.0109042662 -0.9477021605 -2.9827968736 0 1.0565899637 -1.1492597782 -3.0686890901 0 0.8094421887 3.1341225999 2.1665464808 0 1.4208905205 3.8064981872 2.490169183 0 2.2991317238 -1.4803761068 -2.2155075256 0 -0.0352660562 3.5984555283 1.9625916258 0 2.2466439927 1.6890802161 -2.3270087127 0 2.164405668 0.7438400418 -2.604467586 0 -1.1611566185 -2.2404371174 0.9814394128 0 -1.2697886395 -2.9017256715 1.6765149836 0 2.4586939661 -2.5624297841 -0.7027728055 0 3.1706297973 -3.206829584 -0.6065150825 0 1.6371062089 -3.0784685441 -0.8891073432 0 0.3532854521 0.6624038916 3.4205042755 0 0.5446923551 1.5425893237 3.0368558649 0 0.7954038498 0.0352811268 2.8226608454 0 1.2134044697 -0.9603965298 1.2028227648 0 1.7900043959 -1.5193325631 0.6426258993 0 1.0925646547 -0.1234563804 0.6956215263 0 -2.4113867003 -0.8446426216 -1.1624802381 0 -2.0799003449 -1.3876242976 -0.4235684668 0 -2.3145233256 0.0742098898 -0.8411029347 0 -0.0035310681 -3.6372566624 -1.2400229852 0 -0.4807243179 -3.2434124058 -0.4836341673 0 -0.2369652804 -3.0543203869 -1.9903777941 0 -1.9606696287 1.6503513248 0.1294217708 0 -2.1031311403 1.1444408767 0.9631688091 0 -0.9909630786 1.5812107156 -0.0230373019 0 -2.1993638099 0.0847493978 2.4023365239 0 -2.0051731139 -0.7512340396 1.9404354963 0 -1.3460151749 0.3159660015 2.830432159 0 0.7788999184 1.4377209318 -0.0318575195 0 1.3155974627 1.6231501808 -0.8365573586 0 0.9982478883 2.1135052771 0.64003496 0 -1.6588962581 4.0993396559 1.4236679674 0 -1.8607699426 3.2922365035 0.8992307731 0 -1.3495220368 -1.268546705 -2.4714513535 0 -1.5954627027 4.8119114857 0.7757820687 0 -1.1708015578 -1.8130290604 -3.9268592574