Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF98 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6681,2.2468,-.7804;-1.5758,3.429,.4152;-.2761,4.7505,-.6826;3.8682,-.9077,.4578;3.3614,-.2704,.9943;3.2264,.0629,-2.1028;2.7933,.8656,-1.7723;3.7683,-.5679,-.4527;2.4998,-.5639,-2.2155;-2.4476,2.9886,.5615;-3.0766,3.7003,.7159;-.0861,4.2131,.0927;.5648,3.5508,-.2221;-2.8238,1.1821,-1.5199;-2.7898,1.8852,-.8422;-3.189,.409,-1.0482;-1.6901,-2.976,-.5216;-1.061,-2.6582,-1.1851;-1.1519,-3.0336,.2919;-2.6587,.6488,2.1147;-2.6071,1.5016,1.6441;-3.0446,.037,1.4606;-3.4941,-1.0434,.0144;-4.3557,-1.4691,-.0277;-2.8327,-1.7479,-.1925;2.209,-3.0315,.0266;2.8145,-2.2858,.2426;1.7665,-2.7482,-.7884;-.2769,.3846,-1.0869;-1.1912,.6825,-1.3123;-.2974,.1467,-.1316;.0775,-2.8654,1.6012;.1547,-3.4217,2.3827;.9192,-2.9779,1.0868;-.1374,-.1565,1.5962;-.0988,-1.1313,1.6993;-1.0316,.132,1.8979;.6479,-1.88,-2.1404;.2853,-1.0169,-1.8251;.5017,-1.8946,-3.0917;2.2641,1.0251,1.6833;2.4327,1.5044,2.5002;.9275,1.6303,-.9796;1.3694,.625,1.7763;1.9795,1.9393,.0931; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372103/Gau-94858.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372103/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF98/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 15-agua/ CONF98 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 4 4 4 5 6 6 6 10 10 10 12 14 14 14 16 17 17 17 19 20 20 20 22 23 23 26 26 26 29 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 41 7 8 9 11 15 21 13 15 16 30 23 18 19 25 32 21 22 37 23 24 25 27 28 34 30 31 39 43 35 33 34 36 36 37 44 39 40 42 44 45 1.797 0.9841 0.9769 0.9876 1.714 0.9624 0.9751 0.977 1.748 1.8322 0.9701 1.8479 0.9661 0.9623 1.8179 1.8463 0.9805 0.9771 0.9765 1.7199 1.8253 0.968 0.9771 1.7094 1.8039 0.9754 0.9751 1.721 1.8604 0.9619 0.9882 0.9846 0.9698 1.6704 0.9877 0.9847 1.6808 1.736 1.7614 0.9624 0.9929 1.7458 0.981 0.9868 1.7069 0.9878 0.9626 0.962 0.9845 1.8562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 13 13 43 5 5 8 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 30 30 30 31 31 39 19 19 19 33 33 34 31 31 31 36 36 37 39 5 5 5 42 42 44 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 41 41 41 41 41 41 43 45 45 8 27 27 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 31 39 43 39 43 43 33 34 36 34 36 36 36 37 44 37 44 44 40 42 44 45 44 45 45 93.1756 98.4129 102.9228 103.435 105.6482 95.6172 96.2604 103.9294 95.9242 105.7194 108.8082 121.4844 116.7316 116.4317 87.0006 103.6196 109.1727 104.4532 104.3355 95.2916 93.8219 103.416 109.298 104.4873 104.2307 98.7267 95.8077 87.134 118.446 109.4865 120.4911 114.5221 105.9557 104.1063 108.1369 99.884 105.9672 117.4428 116.0937 103.3935 97.3462 113.1657 126.1715 101.0182 93.7048 106.6923 122.456 103.1329 106.1268 99.6243 96.0194 107.0973 114.1516 129.33 105.8387 124.5128 107.0021 96.774 106.3511 120.6001 98.1446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 10 4 4 1 10 14 17 10 20 17 4 14 29 26 32 20 29 1 35 1 10 4 4 1 10 14 17 10 20 17 4 14 29 26 32 20 29 1 35 1 2 5 8 13 15 16 19 21 22 25 27 30 31 34 36 37 39 43 44 45 2 5 8 13 15 16 19 21 22 25 27 30 31 34 36 37 39 43 44 45 12 41 6 12 14 23 32 20 23 23 26 29 35 32 35 35 38 29 41 41 12 41 6 12 14 23 32 20 23 23 26 29 35 32 35 35 38 29 41 41 9 7 2 14 1 4 1 4 1 1 2 2 2 1 4 2 4 2 2 2 9 7 2 14 1 4 1 4 1 1 2 2 2 1 4 2 4 2 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.9658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.9008 170.9522 176.3681 171.5612 167.3697 167.6913 175.8262 168.9284 180.3375 178.2452 177.0114 178.5323 173.8428 173.8753 174.8064 174.7735 181.964 179.2776 175.1702 177.3215 177.3857 186.8178 178.0964 171.5914 176.2727 184.3879 186.1715 179.6311 180.9535 174.257 174.1898 187.4345 172.9284 172.2069 189.7074 174.6122 190.0742 192.6531 166.0971 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 43 43 45 45 13 13 13 45 45 45 13 13 13 43 43 43 5 5 27 27 5 5 8 8 8 8 8 27 27 27 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 30 30 30 39 39 39 43 43 43 30 31 43 19 19 19 33 33 33 34 34 34 31 31 31 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 12 12 12 12 29 29 29 29 29 29 41 41 41 41 41 41 6 6 6 6 26 26 26 26 41 41 41 41 41 41 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 2 3 2 3 30 31 39 30 31 39 5 42 44 5 42 44 7 9 7 9 28 34 28 34 42 44 45 42 44 45 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 31 39 43 31 39 43 16 22 24 16 22 24 33 34 36 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 36 37 44 36 37 44 36 37 44 40 40 40 31 37 44 31 37 44 31 37 44 5 42 45 5 42 45 5 42 45 17.9259 -91.7699 -85.4112 164.893 29.1768 -81.5756 172.1091 128.3016 17.5492 -88.7661 179.5418 -40.8128 71.9821 85.6573 -134.6973 -21.9024 9.0716 -95.1675 115.137 10.8979 88.9793 -15.7415 -16.1105 -120.8313 -136.5852 96.36 -3.0481 125.9092 -1.1456 -100.5538 -59.9606 -170.4508 65.3273 -45.1629 163.4843 52.9941 137.9575 44.4107 -100.9371 165.5161 16.6538 -76.893 -121.2118 -24.1061 105.2071 -157.6872 -12.4097 84.696 -13.9194 109.2087 -127.9426 80.665 -156.2068 -33.3581 58.329 171.3396 -46.3651 -46.2209 66.7897 -150.915 2.8435 -93.1907 131.9478 112.9712 16.9369 -117.9246 -146.6603 -26.4207 76.9995 101.72 -138.0404 -34.6203 8.4706 -112.5221 117.3711 -90.4678 148.5395 18.4327 -50.9177 -158.9853 49.9258 53.8181 -54.2494 154.6617 130.6259 -95.8832 35.6894 23.363 156.8539 -71.5735 106.8392 -5.3269 -136.5404 -19.5828 -131.7489 97.0376 -134.3107 113.5232 -17.6903 49.3191 164.5399 -92.6088 -38.9232 65.7791 -140.0239 -177.933 -73.2306 80.9663 62.6876 167.39 -38.4131 -78.1398 144.9359 19.4574 30.4978 -106.4266 128.0949 176.7585 39.8342 -85.6443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 510 A 780 525 1466.6500674203 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 6.97D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00183 0.00285 0.00305 0.00329 0.00346 0.00367 0.00376 0.00391 0.00419 0.00466 0.00505 0.00533 0.00627 0.00688 0.00771 0.00896 0.01009 0.01130 0.01190 0.01241 0.01515 0.01631 0.01861 0.02068 0.02502 0.02566 0.02654 0.02833 0.02972 0.03103 0.03173 0.03217 0.03259 0.03382 0.03424 0.03605 0.03693 0.03757 0.03869 0.03982 0.04160 0.04231 0.04319 0.04374 0.04414 0.04582 0.04639 0.04687 0.04754 0.04893 0.04997 0.05041 0.05182 0.05213 0.05412 0.05563 0.05667 0.05684 0.05762 0.05801 0.05835 0.05903 0.05973 0.06052 0.06114 0.06238 0.06349 0.06515 0.06546 0.06698 0.06889 0.06924 0.07010 0.07081 0.07226 0.07334 0.07398 0.07523 0.07693 0.07912 0.07945 0.08081 0.08196 0.08305 0.08532 0.08979 0.09321 0.09639 0.10600 0.11068 0.11409 0.14239 0.15824 0.16186 0.17161 0.25062 0.30536 0.39808 0.42632 0.43078 0.45268 0.45969 0.46422 0.46782 0.47725 0.48569 0.48990 0.49459 0.49906 0.50012 0.50194 0.50487 0.50979 0.51126 0.51891 0.52666 0.52931 0.53391 0.54409 0.54903 0.54980 0.54996 0.55013 0.55050 0.55536 0.57606 0.58984 2.07980 -1.10851004e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.44372 1.86207 1.85177 1.86434 3.33344 1.82408 1.84955 1.85148 3.42647 3.45950 1.84427 3.50724 1.83895 1.82360 3.45697 3.47082 1.85742 1.84993 1.85012 3.34908 3.44602 1.84253 1.84868 3.31101 3.47019 1.84901 1.84925 3.34111 3.47825 1.82324 1.86754 1.85704 1.84455 3.25934 1.86162 1.86208 3.19444 3.30700 3.36970 1.82274 1.87184 3.38162 1.85287 1.86231 3.29149 1.87351 1.82373 1.82327 1.86262 3.49077 1.58787 1.70601 1.80112 1.80641 1.83307 1.59666 1.64955 1.82242 1.71293 1.85137 1.93493 2.12621 2.06301 2.04747 1.41976 1.91100 1.95356 1.83423 1.83312 1.64597 1.61336 1.80857 1.98347 1.83924 1.82929 1.75876 1.65768 1.41437 2.10412 1.94592 2.12040 2.00198 1.85336 1.82176 1.88547 1.76920 1.85066 2.05228 2.08017 1.78905 1.68889 1.93363 2.25214 1.69080 1.54947 1.86778 2.21476 1.78813 1.92552 1.69408 1.67148 1.87039 1.99609 2.24338 1.86666 2.17052 1.90084 1.62349 1.85775 2.13701 1.71817 3.11935 2.97843 2.96678 3.07029 2.97178 2.92288 2.91373 3.08607 3.00028 3.13104 3.07856 3.10023 3.11022 2.99432 2.99954 3.03011 2.95756 3.20158 3.14272 3.05343 3.14814 3.08990 3.29709 3.06155 3.04440 3.12348 3.24186 3.21512 3.08836 3.17402 3.03152 3.04986 3.25163 2.97662 3.01222 3.32116 3.01236 3.31227 3.37386 2.92063 0.26959 -1.80309 -1.53186 2.67863 0.47613 -1.47132 2.98487 2.19225 0.24481 -1.58219 -3.09361 -0.70282 1.28363 1.58884 -2.30355 -0.31710 0.21575 -1.61167 2.04169 0.21427 1.45574 -0.39465 -0.35463 -2.20502 -2.43389 1.60573 -0.11988 2.22065 -0.02292 -1.74853 -0.93867 -2.96374 1.32615 -0.69893 2.93372 0.90864 2.34464 0.74234 -1.77908 2.90180 0.24466 -1.35764 -2.04147 -0.34659 1.88525 -2.70304 -0.15123 1.54366 -0.19429 1.92119 -2.16171 1.43023 -2.73747 -0.53719 1.04134 2.99949 -0.79908 -0.79340 1.16475 -2.63382 0.05763 -1.50519 2.39453 2.02040 0.45757 -1.92589 -2.46866 -0.42005 1.36511 1.78131 -2.45326 -0.66811 0.08106 -2.02056 1.98874 -1.68247 2.49909 0.22520 -0.88408 -2.82980 0.81438 0.95454 -0.99118 2.65300 2.30389 -1.63696 0.75352 0.42310 2.76544 -1.12727 1.84783 -0.11175 -2.37655 -0.34830 -2.30788 1.71051 -2.30521 2.01839 -0.24641 0.83228 2.82860 -1.70482 -0.63673 1.18143 -2.42491 -3.11562 -1.29746 1.37939 1.04872 2.86687 -0.73946 -1.36083 2.51084 0.27723 0.61543 -1.79608 2.25350 -3.12821 0.74346 -1.49015 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 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0.00010 0.00004 -0.00009 -0.00010 0.00010 0.00006 0.00013 -0.00016 -0.00002 -0.00009 -0.00001 0.00023 -0.00011 -0.00005 -0.00001 -0.00012 0.00002 0.00010 -0.00007 -0.00013 -0.00002 -0.00008 -0.00012 0.00008 0.00014 -0.00023 0.00010 -0.00001 0.00006 -0.00009 0.00001 -0.00008 0.00002 0.00004 0.00009 0.00012 -0.00006 -0.00001 0.00002 -0.00002 -0.00012 0.00001 0.00019 0.00009 0.00021 0.00015 0.00018 0.00007 0.00010 -0.00008 -0.00004 -0.00008 -0.00004 -0.00007 0.00008 -0.00003 -0.00005 0.00011 0.00000 0.00006 0.00015 0.00024 0.00033 0.00032 0.00041 -0.00032 -0.00018 -0.00011 0.00003 -0.00015 -0.00002 -0.00008 -0.00024 0.00024 0.00008 0.00007 -0.00009 0.00005 0.00004 0.00001 -0.00003 -0.00004 -0.00007 0.00003 -0.00004 0.00003 0.00009 0.00002 0.00008 -0.00014 -0.00024 -0.00015 -0.00005 -0.00015 -0.00006 -0.00005 0.00011 0.00011 -0.00016 -0.00001 -0.00000 -0.00001 -0.00014 -0.00009 0.00010 -0.00003 0.00002 0.00015 0.00008 0.00020 0.00010 0.00004 0.00015 -0.00004 0.00003 0.00012 -0.00004 0.00003 0.00013 -0.00005 -0.00015 -0.00000 -0.00003 -0.00013 0.00002 -0.00012 -0.00022 -0.00008 0.00102 0.00091 0.00093 0.00001 0.00026 0.00005 0.00011 0.00035 0.00014 0.00008 0.00033 0.00012 -0.00012 0.00004 -0.00007 -0.00011 0.00005 -0.00006 -0.00022 -0.00006 -0.00017 -0.00004 0.00002 0.00000 0.00002 -0.00020 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00012 0.00002 0.00000 -0.00004 0.00004 0.00002 0.00000 0.00001 0.00020 -0.00007 -0.00001 0.00001 -0.00017 -0.00019 0.00001 0.00001 0.00015 -0.00006 0.00000 0.00002 0.00002 0.00000 0.00013 -0.00001 0.00003 -0.00001 -0.00010 -0.00016 0.00001 0.00000 0.00007 -0.00000 -0.00001 -0.00006 0.00002 0.00001 0.00000 0.00001 -0.00005 0.00001 -0.00009 -0.00000 -0.00003 -0.00003 -0.00010 -0.00005 0.00000 0.00001 0.00005 0.00007 -0.00017 0.00011 -0.00007 0.00005 -0.00017 -0.00005 -0.00003 -0.00000 -0.00004 -0.00006 0.00002 0.00003 -0.00005 -0.00000 -0.00004 -0.00010 0.00006 0.00004 -0.00010 -0.00008 0.00004 0.00003 0.00001 -0.00008 0.00001 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-0.00006 -0.00005 0.00012 -0.00007 0.00014 0.00013 -0.00007 0.00015 -0.00001 -0.00005 -0.00005 0.00001 -0.00003 -0.00003 0.00005 0.00007 0.00014 0.00002 0.00004 0.00011 0.00006 -0.00002 -0.00003 0.00013 0.00006 0.00004 0.00009 0.00007 0.00016 0.00007 0.00005 0.00014 -0.00027 -0.00021 -0.00017 -0.00028 -0.00022 -0.00018 0.00003 -0.00000 0.00011 0.00004 0.00001 0.00012 -0.00011 -0.00014 -0.00003 -0.00020 -0.00026 -0.00022 -0.00026 -0.00011 -0.00020 -0.00019 -0.00004 -0.00012 -0.00018 -0.00003 -0.00011 0.00014 0.00031 0.00013 0.00008 0.00026 0.00008 0.00004 0.00022 0.00004 0.00005 0.00007 -0.00001 0.00002 -0.00025 0.00001 -0.00001 -0.00001 0.00008 0.00009 -0.00001 -0.00012 -0.00001 0.00000 0.00004 0.00013 0.00001 -0.00000 0.00000 0.00045 -0.00002 -0.00000 0.00001 -0.00027 -0.00035 0.00001 0.00003 0.00031 -0.00010 0.00001 0.00002 0.00000 -0.00000 0.00034 -0.00001 0.00002 0.00006 -0.00023 -0.00012 0.00001 -0.00003 0.00016 -0.00000 -0.00001 -0.00003 0.00003 0.00002 0.00001 0.00002 -0.00000 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0.00045 0.00048 0.00033 0.00035 0.00008 0.00007 0.00011 0.00011 -0.00022 0.00003 -0.00020 -0.00010 0.00015 -0.00007 -0.00019 0.00008 0.00014 0.00040 0.00031 0.00057 -0.00065 -0.00044 -0.00023 -0.00002 -0.00031 -0.00010 -0.00019 -0.00047 0.00036 0.00008 0.00005 -0.00023 0.00007 -0.00001 -0.00003 -0.00002 -0.00009 -0.00012 0.00016 -0.00011 0.00017 0.00022 -0.00005 0.00023 -0.00015 -0.00029 -0.00020 -0.00004 -0.00018 -0.00008 -0.00000 0.00018 0.00025 -0.00015 0.00003 0.00011 0.00005 -0.00016 -0.00012 0.00023 0.00003 0.00007 0.00023 0.00015 0.00036 0.00017 0.00009 0.00029 -0.00031 -0.00019 -0.00004 -0.00032 -0.00019 -0.00005 -0.00002 -0.00015 0.00011 0.00001 -0.00012 0.00013 -0.00023 -0.00036 -0.00011 0.00082 0.00064 0.00071 -0.00025 0.00014 -0.00015 -0.00008 0.00031 0.00002 -0.00009 0.00030 0.00000 0.00001 0.00035 0.00006 -0.00003 0.00031 0.00002 -0.00018 0.00016 -0.00013 3.44377 1.86214 1.85176 1.86436 3.33319 1.82409 1.84954 1.85147 3.42655 3.45959 1.84426 3.50713 1.83894 1.82361 3.45701 3.47096 1.85743 1.84993 1.85012 3.34952 3.44601 1.84253 1.84869 3.31075 3.46984 1.84902 1.84928 3.34143 3.47815 1.82324 1.86756 1.85705 1.84455 3.25968 1.86161 1.86210 3.19450 3.30677 3.36958 1.82275 1.87181 3.38178 1.85287 1.86230 3.29145 1.87354 1.82375 1.82328 1.86264 3.49077 1.58768 1.70585 1.80113 1.80640 1.83300 1.59656 1.64940 1.82240 1.71298 1.85144 1.93508 2.12586 2.06322 2.04731 1.41991 1.91066 1.95351 1.83424 1.83308 1.64585 1.61317 1.80865 1.98353 1.83918 1.82928 1.75863 1.65744 1.41452 2.10424 1.94573 2.12025 2.00203 1.85340 1.82180 1.88537 1.76918 1.85059 2.05239 2.07997 1.78889 1.68894 1.93385 2.25217 1.69099 1.54918 1.86776 2.21480 1.78822 1.92551 1.69435 1.67141 1.87041 1.99622 2.24310 1.86660 2.17025 1.90079 1.62351 1.85776 2.13717 1.71839 3.11943 2.97832 2.96708 3.07050 2.97184 2.92330 2.91400 3.08614 3.00026 3.13110 3.07870 3.10046 3.11017 2.99432 2.99928 3.03021 2.95783 3.20177 3.14258 3.05343 3.14788 3.09003 3.29736 3.06146 3.04435 3.12338 3.24186 3.21518 3.08844 3.17384 3.03157 3.04978 3.25153 2.97654 3.01233 3.32123 3.01230 3.31228 3.37395 2.92048 0.26945 -1.80288 -1.53200 2.67886 0.47612 -1.47123 2.98508 2.19207 0.24472 -1.58216 -3.09370 -0.70314 1.28357 1.58896 -2.30366 -0.31695 0.21620 -1.61120 2.04203 0.21463 1.45582 -0.39458 -0.35452 -2.20492 -2.43411 1.60576 -0.12008 2.22055 -0.02276 -1.74861 -0.93885 -2.96366 1.32628 -0.69853 2.93402 0.90921 2.34399 0.74190 -1.77932 2.90178 0.24435 -1.35774 -2.04166 -0.34705 1.88561 -2.70297 -0.15118 1.54343 -0.19422 1.92119 -2.16174 1.43022 -2.73756 -0.53730 1.04150 2.99938 -0.79891 -0.79319 1.16470 -2.63359 0.05748 -1.50548 2.39434 2.02036 0.45739 -1.92597 -2.46866 -0.41987 1.36536 1.78117 -2.45323 -0.66800 0.08111 -2.02072 1.98862 -1.68224 2.49912 0.22527 -0.88385 -2.82965 0.81474 0.95470 -0.99109 2.65329 2.30357 -1.63715 0.75347 0.42278 2.76524 -1.12732 1.84781 -0.11190 -2.37645 -0.34829 -2.30800 1.71064 -2.30545 2.01803 -0.24652 0.83310 2.82924 -1.70412 -0.63698 1.18157 -2.42506 -3.11570 -1.29715 1.37940 1.04862 2.86717 -0.73946 -1.36082 2.51119 0.27729 0.61540 -1.79578 2.25351 -3.12839 0.74362 -1.49028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.000900 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.489010e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 4 4 4 5 6 6 6 10 10 10 12 14 14 14 16 17 17 17 19 20 20 20 22 23 23 26 26 26 29 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 41 7 8 9 11 15 21 13 15 16 30 23 18 19 25 32 21 22 37 23 24 25 27 28 34 30 31 39 43 35 33 34 36 36 37 44 39 40 42 44 45 1.8223 0.9854 0.9799 0.9866 1.764 0.9653 0.9787 0.9798 1.8132 1.8307 0.9759 1.856 0.9731 0.965 1.8293 1.8367 0.9829 0.9789 0.979 1.7723 1.8236 0.975 0.9783 1.7521 1.8363 0.9785 0.9786 1.768 1.8406 0.9648 0.9883 0.9827 0.9761 1.7248 0.9851 0.9854 1.6904 1.75 1.7832 0.9646 0.9905 1.7895 0.9805 0.9855 1.7418 0.9914 0.9651 0.9648 0.9857 1.8472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 13 13 43 5 5 8 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 30 30 30 31 31 39 19 19 19 33 33 34 31 31 31 36 36 37 39 5 5 5 42 42 44 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 41 41 41 41 41 41 43 45 45 8 27 27 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 31 39 43 39 43 43 33 34 36 34 36 36 36 37 44 37 44 44 40 42 44 45 44 45 45 90.9781 97.7474 103.1967 103.4995 105.0274 91.4821 94.5123 104.417 98.1435 106.0757 110.8635 121.8227 118.2015 117.3115 81.3462 109.4923 111.931 105.0937 105.0303 94.3069 92.4387 103.6237 113.6443 105.3808 104.8109 100.7695 94.978 81.0373 120.5574 111.4932 121.4901 114.7052 106.1899 104.3791 108.0296 101.3679 106.035 117.5872 119.1849 102.5048 96.7665 110.7886 129.0379 96.8757 88.7779 107.016 126.8963 102.4522 110.3242 97.0635 95.7686 107.1655 114.3674 128.536 106.952 124.3616 108.9103 93.0191 106.4411 122.4417 98.4438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 10 4 4 1 10 14 17 10 20 17 4 14 29 26 32 20 29 1 35 1 10 4 4 1 10 14 17 10 20 17 4 14 29 26 32 20 29 1 35 2 5 8 13 15 16 19 21 22 25 27 30 31 34 36 37 39 43 44 45 2 5 8 13 15 16 19 21 22 25 27 30 31 34 36 37 39 43 44 12 41 6 12 14 23 32 20 23 23 26 29 35 32 35 35 38 29 41 41 12 41 6 12 14 23 32 20 23 23 26 29 35 32 35 35 38 29 41 9 7 2 14 1 4 1 4 1 1 2 2 2 1 4 2 4 2 2 2 9 7 2 14 1 4 1 4 1 1 2 2 2 1 4 2 4 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.7254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.6512 169.9839 175.9149 170.2706 167.4684 166.9445 176.8188 171.9034 179.3954 176.3886 177.6303 178.2027 171.5621 171.8608 173.6125 169.456 183.4368 180.0645 174.9488 180.375 177.0382 188.9091 175.4142 174.4311 178.962 185.7448 184.2127 176.95 181.8577 173.6935 174.7443 186.3047 170.548 172.5878 190.2885 172.5957 189.7792 193.3079 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 43 43 45 45 13 13 13 45 45 45 13 13 13 43 43 43 5 5 27 27 5 5 8 8 8 8 8 27 27 27 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 30 30 30 39 39 39 43 43 43 30 31 43 19 19 19 33 33 33 34 34 34 31 31 31 36 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 12 12 12 12 29 29 29 29 29 29 41 41 41 41 41 41 6 6 6 6 26 26 26 26 41 41 41 41 41 41 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 2 3 2 3 30 31 39 30 31 39 5 42 44 5 42 44 7 9 7 9 28 34 28 34 42 44 45 42 44 45 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 31 39 43 31 39 43 16 22 24 16 22 24 33 34 36 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 36 37 44 36 37 44 36 37 44 40 40 40 31 37 44 31 37 44 31 37 44 5 42 45 5 42 45 5 42 15.4466 -103.3096 -87.7694 153.4744 27.2801 -84.3002 171.0203 125.6068 14.0265 -90.653 -177.2506 -40.2684 73.5468 91.0341 -131.9837 -18.1685 12.3615 -92.342 116.9805 12.2769 83.4078 -22.612 -20.3188 -126.3386 -139.4514 92.0017 -6.8688 127.2338 -1.313 -100.1835 -53.7816 -169.81 75.9826 -40.0458 168.0896 52.0612 134.3378 42.5327 -101.934 166.2609 14.0181 -77.787 -116.9679 -19.8579 108.0171 -154.8728 -8.6647 88.4454 -11.132 110.0763 -123.8569 81.9464 -156.8452 -30.7785 59.6643 171.8583 -45.7837 -45.4587 66.7353 -150.9067 3.3021 -86.2411 137.1967 115.7601 26.217 -110.3452 -141.4436 -24.0668 78.2149 102.0617 -140.5615 -38.2798 4.6446 -115.7696 113.9465 -96.3987 143.1872 12.9033 -50.6542 -162.1355 46.6605 54.6909 -56.7905 152.0055 132.0029 -93.7909 43.1734 24.2416 158.4478 -64.5879 105.8727 -6.4029 -136.1663 -19.9561 -132.2317 98.0049 -132.079 115.6454 -14.118 47.686 162.0668 -97.6792 -36.4819 67.6908 -138.9372 -178.5118 -74.3391 79.0329 60.0871 164.2598 -42.3682 -77.97 143.8605 15.8843 35.2615 -102.908 129.1158 -179.2334 42.5971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0506660351 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6681,2.2468,-.7804;-1.5758,3.429,.4151;-.2761,4.7505,-.6826;3.8682,-.9077,.4578;3.3614,-.2704,.9943;3.2264,.0629,-2.1028;2.7932,.8655,-1.7723;3.7684,-.5679,-.4527;2.4998,-.5639,-2.2154;-2.4476,2.9886,.5615;-3.0766,3.7004,.7159;-.0861,4.2131,.0927;.5648,3.5508,-.2221;-2.8238,1.1821,-1.52;-2.7898,1.8852,-.8422;-3.189,.409,-1.0482;-1.6901,-2.976,-.5216;-1.061,-2.6582,-1.1851;-1.1519,-3.0336,.2919;-2.6587,.6488,2.1147;-2.6071,1.5016,1.6441;-3.0446,.0371,1.4606;-3.4941,-1.0434,.0144;-4.3557,-1.4691,-.0277;-2.8327,-1.7479,-.1924;2.209,-3.0315,.0266;2.8145,-2.2858,.2426;1.7665,-2.7482,-.7884;-.2769,.3846,-1.0869;-1.1912,.6825,-1.3124;-.2974,.1467,-.1316;.0775,-2.8654,1.6012;.1547,-3.4217,2.3827;.9192,-2.9778,1.0868;-.1374,-.1565,1.5962;-.0988,-1.1313,1.6994;-1.0316,.132,1.8979;.6479,-1.88,-2.1404;.2853,-1.0169,-1.8251;.5016,-1.8946,-3.0916;2.2641,1.0251,1.6833;2.4327,1.5044,2.5003;.9275,1.6303,-.9796;1.3694,.625,1.7762;1.9795,1.9393,.0931; 0.000000 3.653726 0.000000 3.171429 2.154222 0.000000 4.040335 6.960256 7.105687 0.000000 3.514703 6.196499 6.422856 0.975076 0.000000 2.991103 6.382127 6.021467 2.812649 3.117974 0.000000 2.039050 5.517648 5.069633 3.045171 3.044191 0.970119 0.000000 3.527163 6.729617 6.685478 0.976961 1.532282 1.847887 2.178712 0.000000 3.263644 6.282793 6.188537 3.022763 3.336334 0.966147 1.525065 2.171789 0.000000 4.392046 0.987646 3.060644 7.421643 6.674794 6.917538 6.117209 7.232917 6.693898 0.000000 5.183022 1.554494 3.301721 8.338457 7.569120 7.804066 6.977239 8.150836 7.607393 0.962302 0.000000 2.775919 1.713979 0.962357 6.480104 5.727099 5.746046 4.793207 6.165363 5.902025 2.701025 3.097399 0.000000 1.797005 2.236754 1.535781 5.590371 4.888950 4.773517 3.818302 5.222930 4.964692 3.163027 3.763232 0.980538 0.000000 4.675296 3.217242 4.463774 7.284362 6.832894 6.180402 5.631653 6.903518 5.645647 2.781584 3.377041 4.391143 4.333353 0.000000 4.473008 2.331969 3.814974 7.336142 6.771756 6.411263 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0.3254078 0.2596046 0.1971516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 7.42D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 -3.02264161e+00 -7.00399720e-01 2.46920725e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.001907956 0.001611128 -0.001465311 0.000734441 0.000535358 -0.000091744 -0.000486660 0.002671585 -0.002223760 0.002387575 -0.002248973 0.001007105 -0.001592928 0.002708681 0.001869760 0.003213642 -0.000743139 -0.000565764 -0.002119623 0.004078222 0.001642312 0.000324285 0.000939676 -0.002337990 -0.003522840 -0.003357604 -0.001077208 -0.000530948 -0.002829498 0.000463332 -0.002127330 0.001828585 0.000554530 -0.000586142 0.000923371 0.002488723 0.002651548 -0.002507519 -0.001039332 -0.000783825 0.000772237 -0.003169473 0.000160943 0.001932065 0.002034419 -0.001120241 -0.002456995 0.001628340 -0.002910587 -0.000932289 -0.000308354 0.003689288 0.001217481 -0.003351111 0.001743088 -0.000248098 0.002603433 -0.000491439 -0.000065075 0.003103330 -0.000018099 0.003082683 -0.001683688 -0.001286732 -0.002006403 -0.002621874 0.000570011 0.003512183 0.000918839 -0.002680863 -0.001371290 -0.000017621 0.000413366 -0.001341517 -0.000305737 0.000914581 -0.002511388 0.000850180 0.001300541 0.000720012 0.000396393 -0.002575499 0.001569569 -0.004055070 0.000469640 0.000478606 -0.001188455 0.000454931 -0.000401178 0.000141194 0.000374524 0.000246110 0.001360381 -0.001449467 0.000321709 -0.000018252 -0.000102838 -0.001421139 0.002061553 0.000815729 -0.000338303 -0.000139109 0.000718744 0.000608988 -0.000226226 -0.000287553 -0.001321845 0.000401102 0.000048785 -0.000222806 0.000077806 0.002003366 -0.002893368 0.002055731 -0.001134166 0.001614856 0.000679438 0.000183338 -0.000562611 -0.002261629 0.002387219 0.000008348 -0.002135994 0.000727356 0.001272077 0.002390368 -0.001220651 -0.001426351 -0.000620294 -0.002257351 -0.000490037 0.000137525 0.001090883 -0.000956107 0.002038200 0.004078222 0.001717086 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22983479741 -1147.22983583655 -0.000001039137 -1147.22983583114 0.000000005409 -1147.22983585205 -0.000000020915 -1147.22983585229 -0.000000000233 -1147.22983585 5 1.143312365592e+03 -5.640356692396e+03 1.884981515047e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT48222S Thu Jul 18 12:08:21 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.790787 0.439837 0.314720 -0.777519 0.383168 -0.710940 0.358253 0.381731 0.344366 -0.794197 0.349050 -0.744880 0.434043 -0.779227 0.391831 0.392673 -0.679810 0.336320 0.367132 -0.752964 0.393564 0.384324 -0.782612 0.350352 0.409909 -0.748326 0.414788 0.349719 -0.861610 0.466375 0.409829 -0.791886 0.354792 0.414783 -0.868511 0.432294 0.443785 -0.781810 0.430829 0.334952 -0.763675 0.352252 0.392816 0.408548 0.391722 -0.00000 -19.12961 -19.12892 -19.12856 -19.12794 -19.12792 -19.12585 -19.12080 -19.12010 -19.11901 -19.11867 -19.11718 -19.11501 -19.11418 -19.11334 -19.11194 -1.03113 -1.02345 -1.02212 -1.02040 -1.01779 -1.01434 -1.01193 -1.00927 -1.00640 -1.00407 -0.99872 -0.99817 -0.99346 -0.99109 -0.98808 -0.54708 -0.54595 -0.54202 -0.53856 -0.53722 -0.53308 -0.53276 -0.53092 -0.52996 -0.52665 -0.52454 -0.52181 -0.52068 -0.52049 -0.51930 -0.44828 -0.43753 -0.43575 -0.41948 -0.41868 -0.41521 -0.40365 -0.39878 -0.39718 -0.39494 -0.38916 -0.38554 -0.37948 -0.37299 -0.36450 -0.33164 -0.33053 -0.32937 -0.32866 -0.32708 -0.32600 -0.32303 -0.32246 -0.32045 -0.31901 -0.31796 -0.31670 -0.31551 -0.31358 -0.31221 -0.00126 0.02634 0.03130 0.04133 0.05640 0.06534 0.07126 0.07832 0.07912 0.09473 0.10391 0.10514 0.10916 0.11085 0.11510 0.12388 0.12525 0.13336 0.13429 0.14171 0.14502 0.14886 0.15642 0.15736 0.16009 0.16694 0.17144 0.17769 0.18222 0.18445 0.18516 0.19210 0.19777 0.20302 0.20530 0.20647 0.21189 0.21753 0.22063 0.22307 0.22679 0.23204 0.23286 0.23489 0.23892 0.24372 0.24575 0.25048 0.25535 0.25756 0.26049 0.26111 0.26479 0.26880 0.27495 0.27789 0.28021 0.28212 0.28483 0.28672 0.29019 0.29173 0.29471 0.29618 0.30013 0.30271 0.30486 0.31355 0.31611 0.32350 0.33972 0.35575 0.36023 0.36535 0.38518 0.39959 0.41565 0.42598 0.43179 0.44220 0.44565 0.45761 0.46485 0.47564 0.48707 0.49518 0.50586 0.50808 0.52195 0.52354 0.52911 0.53612 0.54641 0.55517 0.55970 0.56065 0.56558 0.57272 0.57853 0.58692 0.59180 0.59965 0.60438 0.61444 0.62082 0.62449 0.62902 0.63725 0.64314 0.65261 0.66360 0.66764 0.67657 0.68088 0.68875 0.69794 0.71727 0.72171 0.74834 0.76893 0.93765 0.95086 0.96017 0.96323 0.96903 0.97509 0.98843 0.99667 0.99739 1.00863 1.01311 1.01479 1.01997 1.02181 1.03339 1.03568 1.04525 1.04768 1.05509 1.05628 1.06146 1.06847 1.07432 1.07915 1.08186 1.08802 1.09032 1.09219 1.09726 1.10533 1.10754 1.11703 1.11871 1.12659 1.13135 1.13200 1.14388 1.14761 1.15863 1.16495 1.16992 1.17134 1.19167 1.22410 1.22920 1.24832 1.25893 1.26911 1.27847 1.28560 1.29311 1.29437 1.30388 1.31135 1.31395 1.32165 1.32623 1.32973 1.34447 1.34904 1.35686 1.36256 1.37033 1.37525 1.38811 1.39629 1.40180 1.41038 1.41929 1.42928 1.43271 1.44362 1.45156 1.46051 1.46772 1.47432 1.48581 1.49445 1.50156 1.50804 1.51540 1.52594 1.52757 1.54643 1.55215 1.56159 1.56426 1.57290 1.57627 1.59079 1.59554 1.61017 1.61575 1.62004 1.63148 1.63646 1.64601 1.65559 1.66767 1.68071 1.68405 1.70251 1.71639 1.72234 1.73070 1.73426 1.74660 1.75237 1.76154 1.76614 1.77646 1.78160 1.79797 1.79983 1.81006 1.82748 1.83172 1.85298 1.87489 1.90017 2.02529 2.03269 2.05022 2.05878 2.06137 2.06488 2.14103 2.16016 2.19491 2.22318 2.23606 2.27954 2.29087 2.30650 2.32717 2.33347 2.34013 2.35081 2.35766 2.36626 2.37007 2.37397 2.38762 2.40442 2.40944 2.43548 2.44659 2.45519 2.47023 2.49382 2.54033 2.55077 2.55663 2.56809 2.59158 2.63784 2.68190 2.68622 2.69256 2.70053 2.70987 2.71745 2.72560 2.72823 2.74086 2.74222 2.75424 2.77039 2.77190 2.77817 2.78474 2.79914 2.80797 2.83862 2.84460 2.85053 2.87333 2.88598 2.90720 2.94573 3.07278 3.08033 3.08409 3.08814 3.09610 3.09889 3.10053 3.10749 3.11245 3.11355 3.11760 3.12172 3.12804 3.12926 3.13985 3.14375 3.14672 3.14786 3.15586 3.15739 3.16200 3.17367 3.17576 3.18259 3.18718 3.19381 3.19772 3.20595 3.20881 3.21986 3.30328 3.30559 3.31229 3.31568 3.32007 3.32294 3.32825 3.33595 3.34874 3.34960 3.35882 3.37677 3.38102 3.38886 3.42514 3.67686 3.68783 3.70389 3.71346 3.72413 3.72688 3.72991 3.73975 3.74362 3.76371 3.77181 3.77763 3.79670 3.82390 3.84409 3.91283 3.91435 3.92007 3.92684 3.93151 3.93583 3.94245 3.94432 3.95245 3.95874 3.96010 3.96642 3.97966 3.98375 4.01920 4.98865 5.00698 5.01882 5.02424 5.02801 5.03037 5.03672 5.04010 5.04769 5.06332 5.07071 5.09966 5.13568 5.17725 5.20723 5.36152 5.38236 5.41102 5.41385 5.42165 5.43646 5.45362 5.45741 5.46530 5.47074 5.50470 5.51107 5.53332 5.55558 5.58642 5.65972 5.66268 5.66936 5.67164 5.67549 5.68536 5.69985 5.71665 5.72505 5.75292 5.75650 5.78063 5.79336 5.80536 5.81583 49.87827 49.89767 49.90806 49.90974 49.91800 49.91986 49.92690 49.93361 49.93774 49.94979 49.95620 49.95849 49.96406 49.98030 50.00620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.775402 0.433219 0.320573 -0.776340 0.389859 -0.752268 0.362625 0.374936 0.373600 -0.786211 0.352730 -0.748071 0.421735 -0.789214 0.397112 0.394619 -0.704007 0.363136 0.362098 -0.784137 0.403248 0.397079 -0.772540 0.356161 0.398721 -0.750404 0.394709 0.360000 -0.837183 0.455157 0.396903 -0.783991 0.361875 0.400577 -0.852043 0.422102 0.447505 -0.788642 0.435422 0.347355 -0.754244 0.357239 0.382585 0.395811 0.396010 -0.00000 -3.01043986e+00 -7.73203949e-01 4.64312600e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6518 -1.9653 1.1802 7.9878 -124.1911 -100.5591 -99.2741 -17.2442 5.1888 2.3958 -16.1830 7.4490 8.7340 -17.2442 5.1888 2.3958 -257.1382 -26.1341 19.5775 -88.4012 -5.0578 -1.7609 58.2845 -13.8951 26.9107 6.8229 -3696.5295 -2468.0846 -1021.2820 -353.2496 -58.4735 1.5272 -92.9888 29.0823 94.2329 -916.6264 -918.0428 -545.4202 -23.5205 190.5116 -151.0104 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.2298359 9.764E-9 1.211E-5 -17.254178,11.775816,5.4783621,3.9002571,6.4458859,-1.1251865 C01 [X(H30O15)] -2.847325 1.1045964 0.7408009 0.000007658 0.000011053 -0.000005476 0.000028900 -0.000000072 -0.000001344 -0.000004479 -0.000003356 -0.000016343 0.000008350 0.000002697 0.000014818 0.000007287 -0.000003149 -0.000010819 0.000007907 -0.000005522 0.000001545 0.000005520 -0.000009800 -0.000009733 -0.000017448 -0.000001536 -0.000019545 -0.000015053 -0.000010128 -0.000003325 -0.000019056 0.000014013 -0.000026982 -0.000000185 -0.000003789 0.000006169 -0.000008440 0.000001638 0.000012983 0.000009724 -0.000008963 -0.000012604 -0.000015811 0.000004439 -0.000005509 0.000002105 0.000001820 0.000008794 0.000003653 -0.000014053 0.000009740 0.000007921 0.000014305 -0.000011863 -0.000015997 -0.000014151 0.000015766 0.000000738 0.000009206 0.000023458 -0.000008758 0.000012342 0.000013492 0.000008198 0.000007437 0.000000737 -0.000001955 -0.000004869 -0.000004280 -0.000004613 0.000004666 0.000004730 -0.000003561 0.000006391 0.000016627 0.000015418 -0.000006514 0.000005050 -0.000015053 -0.000009342 -0.000019371 0.000004476 0.000018944 -0.000000207 0.000004870 -0.000004262 0.000007132 0.000009067 0.000006746 -0.000041750 0.000014740 0.000005549 0.000013398 0.000003247 -0.000023006 0.000028684 -0.000014530 0.000011210 -0.000010117 0.000012099 -0.000001502 0.000008415 0.000009305 -0.000008080 0.000016450 0.000010121 0.000003287 -0.000013703 -0.000014185 0.000006323 0.000000568 0.000017891 -0.000000146 0.000000106 0.000015807 -0.000028752 0.000015053 -0.000010259 0.000014661 0.000013855 -0.000010154 0.000000230 -0.000004639 -0.000016113 0.000014649 -0.000021897 0.000013294 -0.000003018 -0.000002018 -0.000027809 -0.000014736 -0.000005244 -0.000006529 0.000003533 0.000004018 0.000001691 0.000003607 0.000005183 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7228,2.1924,-.7926;-1.5904,3.4928,.3944;-.0677,4.8817,-.571;3.9162,-.8556,.4411;3.3952,-.2208,.9735;3.0803,-.0327,-2.122;2.6701,.7828,-1.7767;3.7694,-.5561,-.4802;2.3467,-.67,-2.1731;-2.4701,3.0734,.5481;-3.0824,3.7964,.7315;-.0013,4.2056,.1147;.6396,3.5479,-.2356;-2.9364,1.2122,-1.486;-2.8834,1.9124,-.8039;-3.2673,.4215,-1.0129;-1.5442,-2.9489,-.5303;-.856,-2.6385,-1.1474;-1.0673,-3.0417,.3188;-2.7192,.6805,2.0047;-2.6518,1.5417,1.5451;-3.0797,.0663,1.3336;-3.5002,-1.0966,-.0298;-4.3414,-1.5686,-.0481;-2.8031,-1.768,-.2297;2.1917,-2.9987,-.0311;2.8199,-2.28,.2025;1.7047,-2.6534,-.8034;-.3268,.422,-1.0959;-1.2467,.7126,-1.2952;-.3242,.1588,-.1463;.1276,-2.9397,1.7095;.2248,-3.5236,2.4711;.9504,-3.0328,1.166;-.1562,-.1985,1.5926;-.1168,-1.1672,1.739;-1.0548,.1005,1.8651;.6587,-1.8352,-2.1169;.237,-.9742,-1.8642;.5136,-1.9524,-3.0637;2.2644,1.0201,1.7035;2.4353,1.4957,2.5254;.9413,1.6225,-.9805;1.3675,.6212,1.7933;2.0159,1.886,.0908; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF98 water EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7228,2.1924,-.7926;-1.5904,3.4928,.3944;-.0677,4.8817,-.571;3.9162,-.8556,.4411;3.3952,-.2208,.9735;3.0803,-.0327,-2.122;2.6701,.7828,-1.7767;3.7694,-.5561,-.4802;2.3467,-.67,-2.1731;-2.4701,3.0734,.5481;-3.0824,3.7964,.7315;-.0013,4.2056,.1147;.6396,3.5479,-.2356;-2.9364,1.2122,-1.486;-2.8834,1.9124,-.8039;-3.2673,.4215,-1.0129;-1.5442,-2.9489,-.5303;-.856,-2.6385,-1.1474;-1.0673,-3.0417,.3188;-2.7192,.6805,2.0047;-2.6518,1.5417,1.5451;-3.0797,.0663,1.3336;-3.5002,-1.0966,-.0298;-4.3414,-1.5686,-.0481;-2.8031,-1.768,-.2297;2.1917,-2.9987,-.0311;2.8199,-2.28,.2025;1.7047,-2.6534,-.8034;-.3268,.422,-1.0959;-1.2467,.7126,-1.2952;-.3242,.1588,-.1463;.1276,-2.9397,1.7095;.2248,-3.5236,2.4711;.9504,-3.0328,1.166;-.1562,-.1985,1.5926;-.1168,-1.1672,1.739;-1.0548,.1005,1.8651;.6587,-1.8352,-2.1169;.237,-.9742,-1.8642;.5136,-1.9524,-3.0637;2.2644,1.0201,1.7035;2.4353,1.4957,2.5254;.9413,1.6225,-.9805;1.3675,.6212,1.7933;2.0159,1.886,.0908; Optimization 15-agua/ CONF98 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF98/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 4 4 4 5 6 6 6 10 10 10 12 14 14 14 16 17 17 17 19 20 20 20 22 23 23 26 26 26 29 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 41 7 8 9 11 15 21 13 15 16 30 23 18 19 25 32 21 22 37 23 24 25 27 28 34 30 31 39 43 35 33 34 36 36 37 44 39 40 42 44 45 1.8223 0.9854 0.9799 0.9866 1.764 0.9653 0.9787 0.9798 1.8132 1.8307 0.9759 1.856 0.9731 0.965 1.8293 1.8367 0.9829 0.9789 0.979 1.7723 1.8236 0.975 0.9783 1.7521 1.8363 0.9785 0.9786 1.768 1.8406 0.9648 0.9883 0.9827 0.9761 1.7248 0.9851 0.9854 1.6904 1.75 1.7832 0.9646 0.9905 1.7895 0.9805 0.9855 1.7418 0.9914 0.9651 0.9648 0.9857 1.8472 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 13 13 43 5 5 8 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 30 30 30 31 31 39 19 19 19 33 33 34 31 31 31 36 36 37 39 5 5 5 42 42 44 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 41 41 41 41 41 41 43 45 45 8 27 27 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 31 39 43 39 43 43 33 34 36 34 36 36 36 37 44 37 44 44 40 42 44 45 44 45 45 90.9781 97.7474 103.1967 103.4995 105.0274 91.4821 94.5123 104.417 98.1435 106.0757 110.8635 121.8227 118.2015 117.3115 81.3462 109.4923 111.931 105.0937 105.0303 94.3069 92.4387 103.6237 113.6443 105.3808 104.8109 100.7695 94.978 81.0373 120.5574 111.4932 121.4901 114.7052 106.1899 104.3791 108.0296 101.3679 106.035 117.5872 119.1849 102.5048 96.7665 110.7886 129.0379 96.8757 88.7779 107.016 126.8963 102.4522 110.3242 97.0635 95.7686 107.1655 114.3674 128.536 106.952 124.3616 108.9103 93.0191 106.4411 122.4417 98.4438 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 10 4 4 1 10 14 17 10 20 17 4 14 29 26 32 20 29 1 35 1 10 4 4 1 10 14 17 10 20 17 4 14 29 26 32 20 29 1 35 1 2 5 8 13 15 16 19 21 22 25 27 30 31 34 36 37 39 43 44 45 2 5 8 13 15 16 19 21 22 25 27 30 31 34 36 37 39 43 44 45 12 41 6 12 14 23 32 20 23 23 26 29 35 32 35 35 38 29 41 41 12 41 6 12 14 23 32 20 23 23 26 29 35 32 35 35 38 29 41 41 9 7 2 14 1 4 1 4 1 1 2 2 2 1 4 2 4 2 2 2 9 7 2 14 1 4 1 4 1 1 2 2 2 1 4 2 4 2 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.7254 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.6512 169.9839 175.9149 170.2706 167.4684 166.9445 176.8188 171.9034 179.3954 176.3886 177.6303 178.2027 171.5621 171.8608 173.6125 169.456 183.4368 180.0645 174.9488 180.375 177.0382 188.9091 175.4142 174.4311 178.962 185.7448 184.2127 176.95 181.8577 173.6935 174.7443 186.3047 170.548 172.5878 190.2885 172.5957 189.7792 193.3079 167.34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 43 43 45 45 13 13 13 45 45 45 13 13 13 43 43 43 5 5 27 27 5 5 8 8 8 8 8 27 27 27 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 30 30 30 39 39 39 43 43 43 30 31 43 19 19 19 33 33 33 34 34 34 31 31 31 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 12 12 12 12 29 29 29 29 29 29 41 41 41 41 41 41 6 6 6 6 26 26 26 26 41 41 41 41 41 41 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 2 3 2 3 30 31 39 30 31 39 5 42 44 5 42 44 7 9 7 9 28 34 28 34 42 44 45 42 44 45 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 31 39 43 31 39 43 16 22 24 16 22 24 33 34 36 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 36 37 44 36 37 44 36 37 44 40 40 40 31 37 44 31 37 44 31 37 44 5 42 45 5 42 45 5 42 45 15.4466 -103.3096 -87.7694 153.4744 27.2801 -84.3002 171.0203 125.6068 14.0265 -90.653 -177.2506 -40.2684 73.5468 91.0341 -131.9837 -18.1685 12.3615 -92.342 116.9805 12.2769 83.4078 -22.612 -20.3188 -126.3386 -139.4514 92.0017 -6.8688 127.2338 -1.313 -100.1835 -53.7816 -169.81 75.9826 -40.0458 168.0896 52.0612 134.3378 42.5327 -101.934 166.2609 14.0181 -77.787 -116.9679 -19.8579 108.0171 -154.8728 -8.6647 88.4454 -11.132 110.0763 -123.8569 81.9464 -156.8452 -30.7785 59.6643 171.8583 -45.7837 -45.4587 66.7353 -150.9067 3.3021 -86.2411 137.1967 115.7601 26.217 -110.3452 -141.4436 -24.0668 78.2149 102.0617 -140.5615 -38.2798 4.6446 -115.7696 113.9465 -96.3987 143.1872 12.9033 -50.6542 -162.1355 46.6605 54.6909 -56.7905 152.0055 132.0029 -93.7909 43.1734 24.2416 158.4478 -64.5879 105.8727 -6.4029 -136.1663 -19.9561 -132.2317 98.0049 -132.079 115.6454 -14.118 47.686 162.0668 -97.6792 -36.4819 67.6908 -138.9372 -178.5118 -74.3391 79.0329 60.0871 164.2598 -42.3682 -77.97 143.8605 15.8843 35.2615 -102.908 129.1158 -179.2334 42.5971 -85.3791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00018 0.00053 0.00071 0.00076 0.00088 0.00097 0.00112 0.00124 0.00180 0.00234 0.00238 0.00253 0.00262 0.00284 0.00323 0.00362 0.00380 0.00390 0.00413 0.00430 0.00435 0.00471 0.00484 0.00507 0.00526 0.00561 0.00596 0.00617 0.00645 0.00661 0.00672 0.00712 0.00736 0.00748 0.00765 0.00820 0.00838 0.00842 0.00880 0.00901 0.00943 0.00992 0.01001 0.01032 0.01055 0.01059 0.01076 0.01093 0.01155 0.01166 0.01196 0.01260 0.01272 0.01308 0.01347 0.01351 0.01388 0.01418 0.01426 0.01498 0.01537 0.01556 0.01599 0.01612 0.01640 0.01705 0.01739 0.01830 0.01900 0.01959 0.02073 0.02103 0.02139 0.02298 0.02597 0.02639 0.03460 0.03824 0.03855 0.04111 0.04161 0.04288 0.04361 0.04516 0.04646 0.04824 0.04911 0.05369 0.05664 0.05894 0.06129 0.06178 0.07473 0.08021 0.12102 0.12978 0.20183 0.23805 0.33971 0.37005 0.38118 0.39356 0.40508 0.41593 0.42178 0.43038 0.43773 0.44186 0.44579 0.44934 0.45198 0.45569 0.45738 0.45944 0.46266 0.46803 0.46995 0.47196 0.47548 0.47703 0.49323 0.50358 0.52628 0.52737 0.52790 0.52818 0.52869 0.52899 0.74471 Angle between quadratic step and forces= 72.33 degrees. 1 2 3 0.00134457 0.00000241 0.00000000 0.00000156 0.00000099 0.00000099 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.44372 1.86207 1.85177 1.86434 3.33344 1.82408 1.84955 1.85148 3.42647 3.45950 1.84427 3.50724 1.83895 1.82360 3.45697 3.47082 1.85742 1.84993 1.85012 3.34908 3.44602 1.84253 1.84868 3.31101 3.47019 1.84901 1.84925 3.34111 3.47825 1.82324 1.86754 1.85704 1.84455 3.25934 1.86162 1.86208 3.19444 3.30700 3.36970 1.82274 1.87184 3.38162 1.85287 1.86231 3.29149 1.87351 1.82373 1.82327 1.86262 3.49077 1.58787 1.70601 1.80112 1.80641 1.83307 1.59666 1.64955 1.82242 1.71293 1.85137 1.93493 2.12621 2.06301 2.04747 1.41976 1.91100 1.95356 1.83423 1.83312 1.64597 1.61336 1.80857 1.98347 1.83924 1.82929 1.75876 1.65768 1.41437 2.10412 1.94592 2.12040 2.00198 1.85336 1.82176 1.88547 1.76920 1.85066 2.05228 2.08017 1.78905 1.68889 1.93363 2.25214 1.69080 1.54947 1.86778 2.21476 1.78813 1.92552 1.69408 1.67148 1.87039 1.99609 2.24338 1.86666 2.17052 1.90084 1.62349 1.85775 2.13701 1.71817 3.11935 2.97843 2.96678 3.07029 2.97178 2.92288 2.91373 3.08607 3.00028 3.13104 3.07856 3.10023 3.11022 2.99432 2.99954 3.03011 2.95756 3.20158 3.14272 3.05343 3.14814 3.08990 3.29709 3.06155 3.04440 3.12348 3.24186 3.21512 3.08836 3.17402 3.03152 3.04986 3.25163 2.97662 3.01222 3.32116 3.01236 3.31227 3.37386 2.92063 0.26959 -1.80309 -1.53186 2.67863 0.47613 -1.47132 2.98487 2.19225 0.24481 -1.58219 -3.09361 -0.70282 1.28363 1.58884 -2.30355 -0.31710 0.21575 -1.61167 2.04169 0.21427 1.45574 -0.39465 -0.35463 -2.20502 -2.43389 1.60573 -0.11988 2.22065 -0.02292 -1.74853 -0.93867 -2.96374 1.32615 -0.69893 2.93372 0.90864 2.34464 0.74234 -1.77908 2.90180 0.24466 -1.35764 -2.04147 -0.34659 1.88525 -2.70304 -0.15123 1.54366 -0.19429 1.92119 -2.16171 1.43023 -2.73747 -0.53719 1.04134 2.99949 -0.79908 -0.79340 1.16475 -2.63382 0.05763 -1.50519 2.39453 2.02040 0.45757 -1.92589 -2.46866 -0.42005 1.36511 1.78131 -2.45326 -0.66811 0.08106 -2.02056 1.98874 -1.68247 2.49909 0.22520 -0.88408 -2.82980 0.81438 0.95454 -0.99118 2.65300 2.30389 -1.63696 0.75352 0.42310 2.76544 -1.12727 1.84783 -0.11175 -2.37655 -0.34830 -2.30788 1.71051 -2.30521 2.01839 -0.24641 0.83228 2.82860 -1.70482 -0.63673 1.18143 -2.42491 -3.11562 -1.29746 1.37939 1.04872 2.86687 -0.73946 -1.36083 2.51084 0.27723 0.61543 -1.79608 2.25350 -3.12821 0.74346 -1.49015 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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1.04248 2.99880 -0.79722 -0.79220 1.16412 -2.63191 0.05802 -1.50533 2.39520 2.02102 0.45767 -1.92498 -2.46859 -0.41926 1.36599 1.78080 -2.45305 -0.66780 0.08084 -2.02120 1.98835 -1.68225 2.49889 0.22525 -0.88309 -2.83057 0.81683 0.95524 -0.99225 2.65516 2.30279 -1.63721 0.75432 0.42216 2.76535 -1.12631 1.84773 -0.11289 -2.37564 -0.34837 -2.30899 1.71145 -2.30640 2.01616 -0.24658 0.83208 2.82757 -1.70623 -0.63770 1.18296 -2.42671 -3.11592 -1.29525 1.37826 1.04813 2.86880 -0.74088 -1.36083 2.51451 0.27747 0.61690 -1.79094 2.25520 -3.12968 0.74567 -1.49138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.009577 0.001345 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.046829e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1464.8697838282 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0507615985 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.751971 0.000000 3.238440 2.275889 0.000000 3.952672 7.016655 7.057852 0.000000 3.426260 6.243531 6.357076 0.978741 0.000000 2.925962 6.369998 6.038818 2.818757 3.117112 0.000000 1.962892 5.496363 5.074556 3.025782 3.015928 0.975944 0.000000 3.441078 6.773972 6.656027 0.979761 1.538040 1.855954 2.163801 0.000000 3.238610 6.278680 6.262439 3.054794 3.346937 0.973132 1.540250 2.214323 0.000000 4.489296 0.986567 3.208352 7.498882 6.740455 6.898109 6.088781 7.291267 6.679769 0.000000 5.290121 1.559427 3.458693 8.408661 7.625928 7.796343 6.961626 8.207323 7.606592 0.965009 0.000000 2.801574 1.763980 0.965262 6.408562 5.645033 5.697606 4.736034 6.103032 5.875313 2.750378 3.168754 0.000000 1.822336 2.317941 1.546589 5.530367 4.822622 4.726124 3.760847 5.167098 4.945602 3.241812 3.853594 0.982902 0.000000 4.811370 3.247841 4.746744 7.412600 6.941921 6.176929 5.630425 7.007587 5.650261 2.796204 3.408275 4.487476 4.450438 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3.743900 2.314218 1.789476 2.491004 2.224362 0.980497 0.000000 4.376601 3.735949 5.456080 5.258583 4.549775 5.745791 5.253878 5.404150 5.335851 3.546237 4.365276 4.585370 4.378158 4.000751 3.708172 3.644352 3.908589 4.076449 3.502123 1.768042 2.174823 2.093767 3.317185 4.153138 3.307038 4.872413 4.841940 4.724424 3.066101 3.224805 2.140811 3.265729 3.890824 3.785173 0.985493 1.582065 0.000000 4.371211 6.304938 6.930676 4.256013 4.432218 3.018786 3.318912 3.740488 2.051832 6.401986 7.336438 6.473567 5.702374 4.754897 5.321178 4.660963 2.934331 1.969698 3.219856 5.892868 5.981027 5.431071 4.711431 5.417765 3.943317 2.837962 3.201260 1.867836 2.666142 3.285837 2.970710 4.017848 4.907956 3.506610 4.135574 3.989392 4.747575 0.000000 3.658378 5.328694 6.004801 4.343370 4.312089 3.006241 3.002501 3.816879 2.153802 5.434211 6.365103 5.550143 4.823301 3.872160 4.381074 3.866845 2.975089 2.116200 3.277365 5.142490 5.128180 4.723190 4.164874 4.961169 3.541665 3.358472 3.556369 2.469642 1.690425 2.317409 2.133029 4.079969 5.029275 3.732086 3.564522 3.625649 4.090448 0.991418 0.000000 4.878521 6.784964 7.297757 5.006437 5.253676 3.340709 3.713300 4.384636 2.407924 6.870675 7.770662 6.949057 6.186099 4.940254 5.619895 4.912841 3.412554 2.453337 3.889401 6.562904 6.593148 6.026837 5.103647 5.728195 4.366420 3.620418 4.011834 2.649399 3.196303 3.650799 3.697353 4.889524 5.760714 4.387290 5.020590 4.907150 5.564907 0.965076 1.572332 0.000000 2.810372 4.763104 5.052145 2.800100 1.830687 4.050754 3.511758 3.085156 4.229817 5.288304 6.102491 4.219605 3.576259 6.103854 5.795064 6.191625 5.937012 5.590184 5.432819 5.004160 4.946337 5.441073 6.380781 7.307939 6.098351 4.377775 3.667756 4.482462 3.861124 4.627595 3.296116 4.499499 5.039252 4.294363 2.712237 3.233450 3.447971 5.032481 4.562466 5.884524 0.000000 3.464410 4.973467 5.226636 3.473651 2.505231 4.934609 4.367040 3.876015 5.174367 5.519184 6.241451 4.369419 3.880569 6.710105 6.288554 6.796494 6.702832 6.435365 6.142052 5.244400 5.180898 5.820482 6.962616 7.869959 6.758892 5.176359 4.449702 5.369330 4.679241 5.363520 4.066937 5.065900 5.484734 4.955834 3.233547 3.771221 3.816124 5.983422 5.495585 6.842564 0.964835 0.000000 0.985367 3.434796 3.436346 4.124586 3.638304 2.935657 2.080379 3.604912 2.941606 4.009866 4.883294 2.959848 2.086423 3.931880 3.839699 4.376664 5.222836 4.627562 5.241876 4.816388 4.392683 4.893334 5.293723 6.241738 5.106765 4.880594 4.489824 4.347132 1.749988 2.390447 2.107075 5.358307 6.237682 5.126330 3.337853 4.037011 3.794519 3.650548 2.831937 4.159639 3.052452 3.813076 0.000000 3.046604 4.353384 5.079528 3.241196 2.343612 4.323299 3.803619 3.510575 4.284684 4.721326 5.568718 4.187978 3.634768 5.442977 5.146143 5.421795 5.159763 4.921174 4.638901 4.092562 4.130856 4.505179 5.474366 6.385768 5.214872 4.136617 3.613488 4.192835 3.355240 4.047406 2.614926 3.771514 4.352540 3.730896 1.741780 2.324737 2.478666 4.671797 4.147392 5.562700 0.985656 1.562287 2.979647 0.000000 0.979914 3.959711 3.708619 3.354160 2.668318 3.116237 2.265528 3.060239 3.430455 4.662939 5.482017 3.074140 2.182336 5.240705 4.980390 5.592394 6.036271 5.500235 5.817248 5.247568 4.901151 5.551631 6.271943 7.236656 6.056149 4.889388 4.244389 4.637113 3.006616 3.733993 2.918154 5.428891 6.175535 5.146454 3.364271 4.072673 3.970546 4.534639 3.894560 5.190533 1.847237 2.501073 1.540146 2.217773 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1978,2.8202,-.6336;-3.3397,1.916,.2302;-2.8274,3.9752,-.5925;3.6419,1.529,.8136;2.8098,1.7205,1.2919;2.6909,1.852,-1.8202;1.8595,2.2643,-1.5183;3.4229,1.7365,-.1186;2.4667,.9124,-1.9379;-3.8247,1.0599,.3017;-4.7542,1.2888,.4237;-2.4375,3.4262,.0991;-1.5092,3.2756,-.1866;-2.9679,-.6235,-1.76;-3.3832,-.0563,-1.0787;-2.8179,-1.4838,-1.3172;.4897,-3.27,-.661;.9187,-2.5892,-1.2115;.8634,-3.1151,.2298;-2.7614,-1.1121,1.7376;-3.1673,-.3466,1.2831;-2.6466,-1.7864,1.0379;-2.2089,-2.9078,-.3546;-2.6187,-3.776,-.4504;-1.2389,-3.0449,-.4852;3.515,-1.1882,.189;3.5921,-.2522,.4781;2.9812,-1.1466,-.6272;-.4219,.2116,-1.1221;-1.3214,-.0698,-1.4086;-.3432,-.0506,-.1756;1.6653,-2.4162,1.7267;2.0209,-2.8762,2.4962;2.4309,-1.9912,1.2636;-.1384,-.335,1.5728;.4412,-1.1109,1.7261;-1.0629,-.6215,1.7581;1.763,-1.0124,-2.0367;.9032,-.5649,-1.8284;1.7878,-1.143,-2.9926;1.1166,2.0461,1.9071;.9157,2.4905,2.7396;-.0935,1.915,-.8922;.6108,1.2001,1.9133;.5428,2.6931,.2748; 0.3254078 0.2596046 0.1971516 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 7.42D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22983585233 -1147.22983585 1 1.143312355924e+03 -5.640356699952e+03 1.884981532270e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13754 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.66D+01 1.20D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 1.92D+00 1.34D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.20D-02 1.21D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.24D-05 5.33D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.05D-07 2.21D-05. 76 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.19D-10 5.43D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 9.65D-14 2.41D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 6.34D-16 1.69D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 2.53D-15 4.29D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 5.72D-16 1.77D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 3.62D-15 5.33D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 5.39D-16 2.17D-09. 3 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 2.30D-15 4.19D-09. 3 vectors produced by pass 13 Test12= 3.26D-14 1.00D-09 XBig12= 4.46D-16 1.60D-09. 2 vectors produced by pass 14 Test12= 3.26D-14 1.00D-09 XBig12= 2.90D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 779 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.863 -0.168 171.179 -0.803 1.787 164.124 159.151 -0.454 158.431 -0.652 1.332 153.286 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19343.800S Thu Jul 18 12:29:37 2024 -19.12961 -19.12892 -19.12856 -19.12794 -19.12792 -19.12585 -19.12080 -19.12010 -19.11901 -19.11867 -19.11718 -19.11502 -19.11418 -19.11334 -19.11194 -1.03113 -1.02345 -1.02212 -1.02040 -1.01779 -1.01434 -1.01193 -1.00927 -1.00640 -1.00407 -0.99872 -0.99817 -0.99346 -0.99109 -0.98808 -0.54708 -0.54595 -0.54202 -0.53856 -0.53722 -0.53308 -0.53276 -0.53092 -0.52996 -0.52665 -0.52454 -0.52181 -0.52068 -0.52049 -0.51930 -0.44828 -0.43753 -0.43575 -0.41948 -0.41868 -0.41521 -0.40365 -0.39878 -0.39718 -0.39494 -0.38916 -0.38554 -0.37948 -0.37299 -0.36450 -0.33164 -0.33053 -0.32937 -0.32866 -0.32708 -0.32600 -0.32303 -0.32246 -0.32045 -0.31901 -0.31796 -0.31670 -0.31551 -0.31358 -0.31221 -0.00126 0.02634 0.03130 0.04133 0.05640 0.06534 0.07126 0.07832 0.07912 0.09473 0.10391 0.10514 0.10916 0.11085 0.11510 0.12388 0.12525 0.13336 0.13429 0.14171 0.14502 0.14886 0.15642 0.15736 0.16009 0.16694 0.17144 0.17769 0.18222 0.18445 0.18516 0.19210 0.19777 0.20302 0.20530 0.20647 0.21189 0.21753 0.22063 0.22307 0.22679 0.23204 0.23286 0.23489 0.23892 0.24372 0.24575 0.25048 0.25535 0.25756 0.26049 0.26111 0.26479 0.26880 0.27495 0.27789 0.28021 0.28212 0.28483 0.28672 0.29019 0.29173 0.29471 0.29618 0.30013 0.30271 0.30486 0.31355 0.31611 0.32350 0.33972 0.35575 0.36023 0.36535 0.38518 0.39959 0.41565 0.42598 0.43179 0.44220 0.44565 0.45761 0.46485 0.47564 0.48707 0.49518 0.50586 0.50808 0.52195 0.52354 0.52911 0.53612 0.54641 0.55517 0.55970 0.56065 0.56558 0.57272 0.57853 0.58692 0.59180 0.59965 0.60438 0.61444 0.62082 0.62449 0.62902 0.63725 0.64314 0.65261 0.66360 0.66764 0.67657 0.68088 0.68875 0.69794 0.71727 0.72171 0.74834 0.76893 0.93765 0.95086 0.96017 0.96323 0.96903 0.97509 0.98843 0.99667 0.99739 1.00863 1.01311 1.01479 1.01997 1.02181 1.03339 1.03568 1.04525 1.04768 1.05509 1.05628 1.06146 1.06847 1.07432 1.07915 1.08186 1.08802 1.09032 1.09219 1.09726 1.10533 1.10754 1.11703 1.11871 1.12659 1.13135 1.13200 1.14388 1.14761 1.15864 1.16495 1.16992 1.17134 1.19167 1.22410 1.22920 1.24832 1.25893 1.26911 1.27847 1.28560 1.29311 1.29437 1.30388 1.31135 1.31395 1.32165 1.32623 1.32973 1.34447 1.34904 1.35686 1.36256 1.37033 1.37525 1.38811 1.39629 1.40180 1.41038 1.41929 1.42928 1.43271 1.44362 1.45156 1.46051 1.46772 1.47432 1.48581 1.49445 1.50156 1.50804 1.51540 1.52594 1.52757 1.54643 1.55215 1.56159 1.56426 1.57290 1.57627 1.59079 1.59554 1.61017 1.61575 1.62004 1.63148 1.63646 1.64601 1.65559 1.66767 1.68071 1.68405 1.70251 1.71639 1.72234 1.73070 1.73426 1.74660 1.75237 1.76154 1.76614 1.77646 1.78160 1.79797 1.79983 1.81006 1.82748 1.83172 1.85298 1.87489 1.90017 2.02529 2.03269 2.05022 2.05878 2.06137 2.06488 2.14103 2.16016 2.19491 2.22318 2.23606 2.27954 2.29087 2.30650 2.32717 2.33347 2.34013 2.35081 2.35766 2.36626 2.37007 2.37397 2.38762 2.40442 2.40944 2.43548 2.44659 2.45519 2.47023 2.49382 2.54032 2.55077 2.55663 2.56809 2.59158 2.63784 2.68190 2.68622 2.69256 2.70053 2.70987 2.71745 2.72560 2.72823 2.74086 2.74222 2.75424 2.77039 2.77190 2.77817 2.78474 2.79914 2.80798 2.83862 2.84460 2.85053 2.87333 2.88598 2.90720 2.94573 3.07278 3.08033 3.08409 3.08814 3.09610 3.09889 3.10053 3.10749 3.11245 3.11355 3.11760 3.12172 3.12804 3.12926 3.13985 3.14375 3.14672 3.14786 3.15586 3.15739 3.16200 3.17367 3.17576 3.18259 3.18718 3.19381 3.19772 3.20595 3.20881 3.21986 3.30328 3.30559 3.31229 3.31568 3.32007 3.32294 3.32825 3.33595 3.34874 3.34960 3.35882 3.37677 3.38102 3.38886 3.42514 3.67686 3.68783 3.70389 3.71345 3.72413 3.72689 3.72991 3.73975 3.74362 3.76371 3.77181 3.77763 3.79670 3.82390 3.84409 3.91283 3.91435 3.92007 3.92684 3.93151 3.93583 3.94245 3.94432 3.95245 3.95874 3.96010 3.96642 3.97966 3.98375 4.01920 4.98865 5.00698 5.01882 5.02424 5.02801 5.03037 5.03672 5.04010 5.04769 5.06332 5.07071 5.09966 5.13568 5.17725 5.20723 5.36152 5.38236 5.41102 5.41385 5.42165 5.43646 5.45362 5.45741 5.46530 5.47074 5.50470 5.51107 5.53332 5.55558 5.58642 5.65972 5.66268 5.66936 5.67164 5.67549 5.68536 5.69985 5.71665 5.72505 5.75292 5.75650 5.78063 5.79336 5.80536 5.81583 49.87827 49.89767 49.90806 49.90974 49.91800 49.91986 49.92690 49.93361 49.93774 49.94979 49.95620 49.95849 49.96406 49.98030 50.00620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.775402 0.433218 0.320572 -0.776340 0.389859 -0.752267 0.362625 0.374936 0.373600 -0.786210 0.352729 -0.748070 0.421734 -0.789215 0.397112 0.394619 -0.704009 0.363137 0.362099 -0.784138 0.403248 0.397079 -0.772538 0.356160 0.398721 -0.750406 0.394710 0.360001 -0.837182 0.455157 0.396903 -0.783992 0.361875 0.400578 -0.852042 0.422102 0.447505 -0.788642 0.435423 0.347355 -0.754243 0.357238 0.382585 0.395810 0.396011 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O 0.003193 -0.011545 -0.016043 -0.000263 -0.005764 0.002516 0.021227 0.016189 -0.017658 0.004305 0.014878 -0.021539 0.017565 -0.005864 -0.001195 0.00000 -3.01044035e+00 -7.73200638e-01 4.64313077e-01 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF98/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua/ CONF98 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1464.8697838282 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0507615985 PCM SMD-Coulomb. 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0.3254078 0.2596046 0.1971516 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 7.42D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22983585235 -1147.22983585235 0.000000000000 -1147.22983585 2 1.143312362058e+03 -5.640356713695e+03 1.884981539879e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT349.500S Thu Jul 18 12:30:01 2024 -19.12961 -19.12892 -19.12856 -19.12794 -19.12792 -19.12585 -19.12080 -19.12010 -19.11901 -19.11867 -19.11718 -19.11501 -19.11418 -19.11334 -19.11194 -1.03113 -1.02345 -1.02212 -1.02040 -1.01779 -1.01434 -1.01193 -1.00927 -1.00640 -1.00407 -0.99872 -0.99817 -0.99346 -0.99109 -0.98808 -0.54708 -0.54595 -0.54202 -0.53856 -0.53722 -0.53308 -0.53276 -0.53092 -0.52996 -0.52665 -0.52454 -0.52181 -0.52068 -0.52049 -0.51930 -0.44828 -0.43753 -0.43575 -0.41948 -0.41868 -0.41521 -0.40365 -0.39878 -0.39718 -0.39494 -0.38916 -0.38554 -0.37948 -0.37299 -0.36450 -0.33164 -0.33053 -0.32937 -0.32866 -0.32708 -0.32600 -0.32303 -0.32246 -0.32045 -0.31901 -0.31796 -0.31670 -0.31551 -0.31358 -0.31221 -0.00126 0.02634 0.03130 0.04133 0.05640 0.06534 0.07126 0.07832 0.07912 0.09473 0.10391 0.10514 0.10916 0.11085 0.11510 0.12388 0.12525 0.13336 0.13429 0.14171 0.14502 0.14886 0.15642 0.15736 0.16009 0.16694 0.17144 0.17769 0.18222 0.18445 0.18516 0.19210 0.19777 0.20302 0.20530 0.20647 0.21189 0.21753 0.22063 0.22307 0.22679 0.23204 0.23286 0.23489 0.23892 0.24372 0.24575 0.25048 0.25535 0.25756 0.26049 0.26111 0.26479 0.26880 0.27495 0.27789 0.28021 0.28212 0.28483 0.28672 0.29019 0.29173 0.29471 0.29618 0.30013 0.30271 0.30486 0.31355 0.31611 0.32350 0.33972 0.35575 0.36023 0.36535 0.38518 0.39959 0.41565 0.42598 0.43179 0.44220 0.44565 0.45761 0.46485 0.47564 0.48707 0.49518 0.50586 0.50808 0.52195 0.52354 0.52911 0.53612 0.54641 0.55517 0.55970 0.56065 0.56558 0.57272 0.57853 0.58692 0.59180 0.59965 0.60438 0.61444 0.62082 0.62449 0.62902 0.63725 0.64314 0.65261 0.66360 0.66764 0.67657 0.68088 0.68875 0.69794 0.71727 0.72171 0.74834 0.76893 0.93765 0.95086 0.96017 0.96323 0.96903 0.97509 0.98843 0.99667 0.99739 1.00863 1.01311 1.01479 1.01997 1.02181 1.03339 1.03568 1.04525 1.04768 1.05509 1.05628 1.06146 1.06847 1.07432 1.07915 1.08186 1.08802 1.09032 1.09219 1.09726 1.10533 1.10754 1.11703 1.11871 1.12659 1.13135 1.13200 1.14388 1.14761 1.15864 1.16495 1.16992 1.17134 1.19167 1.22410 1.22920 1.24832 1.25893 1.26911 1.27847 1.28560 1.29311 1.29437 1.30388 1.31135 1.31395 1.32165 1.32623 1.32973 1.34447 1.34904 1.35686 1.36256 1.37033 1.37525 1.38811 1.39629 1.40180 1.41038 1.41929 1.42928 1.43271 1.44362 1.45156 1.46051 1.46772 1.47432 1.48581 1.49445 1.50156 1.50804 1.51540 1.52594 1.52757 1.54643 1.55215 1.56159 1.56426 1.57290 1.57627 1.59079 1.59554 1.61017 1.61575 1.62004 1.63148 1.63646 1.64601 1.65559 1.66767 1.68071 1.68405 1.70251 1.71639 1.72234 1.73070 1.73426 1.74660 1.75237 1.76154 1.76614 1.77646 1.78160 1.79797 1.79983 1.81006 1.82748 1.83172 1.85298 1.87489 1.90017 2.02529 2.03269 2.05022 2.05878 2.06137 2.06488 2.14103 2.16016 2.19491 2.22318 2.23606 2.27954 2.29087 2.30650 2.32717 2.33347 2.34013 2.35081 2.35766 2.36626 2.37007 2.37397 2.38762 2.40442 2.40944 2.43548 2.44659 2.45519 2.47023 2.49382 2.54032 2.55077 2.55663 2.56809 2.59158 2.63784 2.68190 2.68622 2.69256 2.70053 2.70987 2.71745 2.72560 2.72823 2.74086 2.74222 2.75424 2.77039 2.77190 2.77817 2.78474 2.79914 2.80797 2.83862 2.84460 2.85053 2.87333 2.88598 2.90720 2.94573 3.07278 3.08033 3.08409 3.08814 3.09610 3.09889 3.10053 3.10749 3.11245 3.11355 3.11760 3.12172 3.12804 3.12926 3.13985 3.14375 3.14672 3.14786 3.15586 3.15739 3.16200 3.17367 3.17576 3.18259 3.18718 3.19381 3.19772 3.20595 3.20881 3.21986 3.30328 3.30559 3.31229 3.31568 3.32007 3.32294 3.32825 3.33595 3.34874 3.34960 3.35882 3.37677 3.38102 3.38886 3.42514 3.67686 3.68783 3.70389 3.71346 3.72413 3.72688 3.72991 3.73975 3.74362 3.76371 3.77181 3.77763 3.79670 3.82390 3.84409 3.91283 3.91435 3.92007 3.92684 3.93151 3.93583 3.94245 3.94432 3.95245 3.95874 3.96010 3.96642 3.97966 3.98375 4.01920 4.98865 5.00698 5.01882 5.02424 5.02801 5.03037 5.03672 5.04010 5.04769 5.06332 5.07071 5.09966 5.13568 5.17725 5.20723 5.36152 5.38236 5.41102 5.41385 5.42165 5.43646 5.45362 5.45741 5.46530 5.47074 5.50470 5.51107 5.53332 5.55558 5.58642 5.65972 5.66268 5.66936 5.67164 5.67549 5.68536 5.69985 5.71665 5.72505 5.75292 5.75650 5.78063 5.79336 5.80536 5.81583 49.87827 49.89767 49.90806 49.90974 49.91800 49.91986 49.92690 49.93361 49.93774 49.94979 49.95620 49.95849 49.96406 49.98030 50.00620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.775402 0.433219 0.320573 -0.776340 0.389859 -0.752268 0.362625 0.374936 0.373600 -0.786211 0.352729 -0.748071 0.421735 -0.789215 0.397112 0.394619 -0.704008 0.363136 0.362098 -0.784138 0.403248 0.397079 -0.772539 0.356160 0.398721 -0.750405 0.394709 0.360000 -0.837183 0.455157 0.396903 -0.783992 0.361875 0.400577 -0.852042 0.422102 0.447505 -0.788642 0.435423 0.347355 -0.754244 0.357238 0.382585 0.395811 0.396011 -0.00000 -7.6518 -1.9653 1.1802 7.9878 -124.1911 -100.5591 -99.2741 -17.2441 5.1888 2.3958 -16.1830 7.4490 8.7340 -17.2441 5.1888 2.3958 -257.1381 -26.1341 19.5775 -88.4012 -5.0578 -1.7609 58.2846 -13.8951 26.9108 6.8229 -3696.5298 -2468.0852 -1021.2820 -353.2495 -58.4735 1.5272 -92.9889 29.0823 94.2329 -916.6265 -918.0429 -545.4203 -23.5205 190.5116 -151.0105 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF98water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2298359 RMSD=6.921e-09 Dipole=-2.8473244,1.1045975,0.7408009 Quadrupole=-17.2541704,11.7758071,5.4783633,3.9002569,6.4458867,-1.1251834 PG=C01 [X(H30O15)] 0 1.722795985 2.1924298545 -0.7926045394 0 -1.5904085665 3.4927885713 0.3944194433 0 -0.0677428908 4.8817320043 -0.570979038 0 3.9161767435 -0.8556353514 0.4410858652 0 3.3951693062 -0.220756499 0.9734524929 0 3.0803012591 -0.032680971 -2.1220076122 0 2.6701382242 0.7827716742 -1.7766534244 0 3.7694343495 -0.5561464398 -0.4801659013 0 2.3466889822 -0.6700095437 -2.1731091366 0 -2.470086162 3.0734141906 0.5480627453 0 -3.0823983496 3.7963752315 0.7314848589 0 -0.0013050567 4.2056397055 0.1147435489 0 0.6395972703 3.5478999736 -0.2355694823 0 -2.9363552788 1.2122006009 -1.4859569512 0 -2.8834027109 1.9124210236 -0.803890329 0 -3.2672722849 0.4214815478 -1.0129053592 0 -1.5441548219 -2.9489494745 -0.5303103327 0 -0.8560457745 -2.638518192 -1.1474106932 0 -1.0673048507 -3.0416948971 0.3188338861 0 -2.719162992 0.6804896964 2.0047001689 0 -2.6518457165 1.541653523 1.545093852 0 -3.0796626666 0.0662682074 1.3335848305 0 -3.5001519066 -1.0966047611 -0.0297794769 0 -4.341416714 -1.5686277537 -0.0480949531 0 -2.8030792681 -1.7679872462 -0.2297472977 0 2.1916506334 -2.9986957912 -0.0311156244 0 2.8198662822 -2.2800408434 0.2025300967 0 1.7047070645 -2.6534124077 -0.8033985079 0 -0.326778676 0.4219736313 -1.0958740413 0 -1.2467186439 0.7125652871 -1.2952227927 0 -0.3242137971 0.1587864156 -0.1463034703 0 0.1275917889 -2.9396520075 1.7095096817 0 0.2247639996 -3.5235688335 2.471057804 0 0.9504057971 -3.0328113951 1.1659526923 0 -0.1561709418 -0.1984772581 1.5926075393 0 -0.1167527912 -1.1671819172 1.7390009087 0 -1.0547861161 0.1005363192 1.8651491419 0 0.6587157877 -1.8351692706 -2.1168634559 0 0.2369786471 -0.9742378646 -1.8641893696 0 0.5135675261 -1.9524124672 -3.0637307293 0 2.264365907 1.0201017919 1.7034998967 0 2.4352559426 1.4957018859 2.5253926449 0 0.9412576043 1.6224887314 -0.9805224292 0 1.3675060427 0.6212340408 1.7933011485 0 2.0158917005 1.8860101697 0.0908164775 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7228,2.1924,-.7926;-1.5904,3.4928,.3944;-.0677,4.8817,-.571;3.9162,-.8556,.4411;3.3952,-.2208,.9735;3.0803,-.0327,-2.122;2.6701,.7828,-1.7767;3.7694,-.5561,-.4802;2.3467,-.67,-2.1731;-2.4701,3.0734,.5481;-3.0824,3.7964,.7315;-.0013,4.2056,.1147;.6396,3.5479,-.2356;-2.9364,1.2122,-1.486;-2.8834,1.9124,-.8039;-3.2673,.4215,-1.0129;-1.5442,-2.9489,-.5303;-.856,-2.6385,-1.1474;-1.0673,-3.0417,.3188;-2.7192,.6805,2.0047;-2.6518,1.5417,1.5451;-3.0797,.0663,1.3336;-3.5002,-1.0966,-.0298;-4.3414,-1.5686,-.0481;-2.8031,-1.768,-.2297;2.1917,-2.9987,-.0311;2.8199,-2.28,.2025;1.7047,-2.6534,-.8034;-.3268,.422,-1.0959;-1.2467,.7126,-1.2952;-.3242,.1588,-.1463;.1276,-2.9397,1.7095;.2248,-3.5236,2.4711;.9504,-3.0328,1.166;-.1562,-.1985,1.5926;-.1168,-1.1672,1.739;-1.0548,.1005,1.8651;.6587,-1.8352,-2.1169;.237,-.9742,-1.8642;.5136,-1.9524,-3.0637;2.2644,1.0201,1.7035;2.4353,1.4957,2.5254;.9413,1.6225,-.9805;1.3675,.6212,1.7933;2.0159,1.886,.0908; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF98/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua/ CONF98 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1464.8697838282 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0507615985 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.751971 0.000000 3.238440 2.275889 0.000000 3.952672 7.016655 7.057852 0.000000 3.426260 6.243531 6.357076 0.978741 0.000000 2.925962 6.369998 6.038818 2.818757 3.117112 0.000000 1.962892 5.496363 5.074556 3.025782 3.015928 0.975944 0.000000 3.441078 6.773972 6.656027 0.979761 1.538040 1.855954 2.163801 0.000000 3.238610 6.278680 6.262439 3.054794 3.346937 0.973132 1.540250 2.214323 0.000000 4.489296 0.986567 3.208352 7.498882 6.740455 6.898109 6.088781 7.291267 6.679769 0.000000 5.290121 1.559427 3.458693 8.408661 7.625928 7.796343 6.961626 8.207323 7.606592 0.965009 0.000000 2.801574 1.763980 0.965262 6.408562 5.645033 5.697606 4.736034 6.103032 5.875313 2.750378 3.168754 0.000000 1.822336 2.317941 1.546589 5.530367 4.822622 4.726124 3.760847 5.167098 4.945602 3.241812 3.853594 0.982902 0.000000 4.811370 3.247841 4.746744 7.412600 6.941921 6.176929 5.630425 7.007587 5.650261 2.796204 3.408275 4.487476 4.450438 0.000000 4.614715 2.367560 4.098658 7.446233 6.865119 6.409885 5.750147 7.103440 5.991458 1.829348 2.438495 3.795949 3.925469 0.978942 0.000000 5.299582 3.771652 5.506916 7.439560 6.981849 6.459726 5.997223 7.124241 5.835579 3.178816 3.803549 5.124255 5.063830 0.979041 1.553687 0.000000 6.097175 6.507938 7.968753 5.927967 5.839629 5.694183 5.765360 5.827714 4.799065 6.187819 7.032619 7.347423 6.860372 4.490730 5.049887 3.815998 0.000000 5.487656 6.364704 7.583394 5.336300 5.330709 4.820275 4.953296 5.116303 3.896741 6.173000 7.063621 7.011855 6.429632 4.389799 4.993919 3.898167 0.975025 0.000000 6.034569 6.555824 8.035645 5.443243 5.319765 5.675783 5.743352 5.496399 4.846651 6.278129 7.140734 7.328156 6.829615 4.984601 5.394626 4.313581 0.978281 1.535270 0.000000 5.462772 3.431635 5.595944 6.988011 6.265842 7.153469 6.584350 7.057317 6.703790 2.812458 3.385522 4.835842 4.951981 3.537595 3.071288 3.077897 4.580366 4.941945 4.407430 0.000000 5.002583 2.501525 4.723503 7.078471 6.324496 6.984531 6.319289 7.052324 6.610736 1.836681 2.435386 4.020956 4.246102 3.062149 2.389312 2.859527 5.069497 5.286616 5.002156 0.978454 0.000000 5.666115 3.852396 5.990636 7.112540 6.491188 7.063715 6.576258 7.112469 6.502638 3.167263 3.778390 5.300590 5.330750 3.046886 2.831183 2.380628 3.863085 4.291349 3.839106 0.978583 1.550653 0.000000 6.219231 4.988947 6.914827 7.435167 7.022752 6.986538 6.682522 7.303549 6.241906 4.334051 4.969436 6.354259 6.225054 2.787275 3.167627 1.823556 2.740007 3.258511 3.134271 2.811959 3.187516 1.840610 0.000000 7.174575 5.777699 7.755310 8.302741 7.919285 7.857617 7.594662 8.185213 7.074882 5.040420 5.565620 7.225320 7.143144 3.431421 3.848991 2.458695 3.156342 3.808014 3.608929 3.450247 3.881591 2.484743 0.964815 0.000000 6.040303 5.434696 7.198421 6.814015 6.500761 6.419198 6.233410 6.687989 5.612693 4.914778 5.653682 6.607029 6.333302 3.236873 3.725788 2.371199 1.752113 2.321825 2.221753 3.315846 3.758544 2.425902 0.988257 1.561801 0.000000 5.267587 7.524920 8.215683 2.790998 3.189759 3.736144 4.192296 2.942294 3.167799 7.677093 8.635401 7.532117 6.731165 6.792986 7.104394 6.516238 3.769338 3.265623 3.277973 6.465063 6.823391 6.248452 6.001214 6.687776 5.147953 0.000000 4.711353 7.267249 7.760644 1.813212 2.272872 3.243752 3.649713 2.083162 2.908567 7.534087 8.487600 7.073243 6.237820 6.941241 7.149608 6.769694 4.475397 3.932324 3.962795 6.534019 6.807897 6.448945 6.434059 7.200895 5.662736 0.982706 0.000000 4.845888 7.075899 7.744288 3.109878 3.454371 3.240250 3.699546 2.960760 2.494421 7.214700 8.177531 7.127416 6.317687 6.078512 6.472835 5.849739 3.273686 2.583800 3.015662 6.210551 6.487954 5.903690 5.487503 6.188930 4.629599 0.976092 1.547540 0.000000 2.725297 3.639731 4.498006 4.690117 4.306752 3.587179 3.094373 4.256146 3.082254 3.785027 4.724327 3.985932 3.383108 2.754363 2.973721 2.941664 3.628359 3.106347 3.814024 3.924779 3.692470 3.688789 3.675995 4.601918 3.417334 4.379175 4.346045 3.697361 0.000000 3.355688 3.271491 4.392774 5.668290 5.250248 4.467893 3.946957 5.237914 3.949022 3.235419 4.121547 3.967446 3.566536 1.772255 2.088012 2.060842 3.752366 3.377016 4.090457 3.613670 3.275541 3.269253 3.154743 4.041822 3.116190 5.214768 5.266504 4.503622 0.985126 0.000000 2.956968 3.607104 4.748931 4.399431 3.902783 3.940912 3.466056 4.168998 3.453776 3.685372 4.648672 4.068100 3.524626 3.118916 3.171294 3.079221 3.360616 3.018273 3.318376 3.261100 3.192337 3.129078 3.417041 4.373960 3.140731 4.038878 3.994346 3.529413 0.985372 1.574072 0.000000 5.928197 6.786551 8.149407 4.506151 4.314074 5.643536 5.698624 4.872247 5.015017 6.652357 7.525598 7.322232 6.792188 6.069321 6.239061 5.498533 2.794927 3.036481 1.836347 4.614821 5.275832 4.411729 4.425209 4.994088 3.704369 2.700667 3.155062 2.980593 4.401949 4.925022 3.639848 0.000000 6.750425 7.539002 8.943636 4.986500 4.816935 6.437130 6.524375 5.484524 5.849244 7.381078 8.218578 8.083563 7.583112 6.933841 7.066539 6.316307 3.530931 3.878760 2.556113 5.153475 5.898201 5.009991 5.100916 5.569374 4.420888 3.225679 3.664306 3.697224 5.347383 5.856190 4.551011 0.964550 0.000000 5.633443 7.045173 8.166612 3.749843 3.731163 4.934361 5.116159 4.097621 4.322242 7.026204 7.942925 7.376040 6.735475 6.337165 6.560007 5.870977 3.017809 2.961484 2.188343 5.287517 5.834869 5.086634 4.998613 5.623267 4.199572 1.724768 2.233770 2.142722 4.322337 4.991251 3.678718 0.990533 1.571845 0.000000 3.864737 4.137407 5.522450 4.282741 3.604978 4.929565 4.505862 4.453616 4.546127 4.141322 5.026250 4.648044 4.243916 4.381438 4.199629 4.105119 3.741440 3.735147 3.246005 2.740681 3.042812 2.946860 3.823739 4.699521 3.576376 3.998746 3.888704 3.902617 2.764417 3.218518 1.783168 2.758301 3.460205 3.072458 0.000000 4.591291 5.069012 6.475166 4.248078 3.716905 5.139614 4.891718 4.516693 4.649767 4.993913 5.869160 5.614156 5.167494 4.900201 4.858457 4.474663 3.218998 3.323064 2.536577 3.202659 3.715116 3.234903 3.818502 4.604634 3.384270 3.437511 3.496131 3.462715 3.256692 3.743900 2.314218 1.789476 2.491004 2.224362 0.980497 0.000000 4.376601 3.735949 5.456080 5.258583 4.549775 5.745791 5.253878 5.404150 5.335851 3.546237 4.365276 4.585370 4.378158 4.000751 3.708172 3.644352 3.908589 4.076449 3.502123 1.768042 2.174823 2.093767 3.317185 4.153138 3.307038 4.872413 4.841940 4.724424 3.066101 3.224805 2.140811 3.265729 3.890824 3.785173 0.985493 1.582065 0.000000 4.371211 6.304938 6.930676 4.256013 4.432218 3.018786 3.318912 3.740488 2.051832 6.401986 7.336438 6.473567 5.702374 4.754897 5.321178 4.660963 2.934331 1.969698 3.219856 5.892868 5.981027 5.431071 4.711431 5.417765 3.943317 2.837962 3.201260 1.867836 2.666142 3.285837 2.970710 4.017848 4.907956 3.506610 4.135574 3.989392 4.747575 0.000000 3.658378 5.328694 6.004801 4.343370 4.312089 3.006241 3.002501 3.816879 2.153802 5.434211 6.365103 5.550143 4.823301 3.872160 4.381074 3.866845 2.975089 2.116200 3.277365 5.142490 5.128180 4.723190 4.164874 4.961169 3.541665 3.358472 3.556369 2.469642 1.690425 2.317409 2.133029 4.079969 5.029275 3.732086 3.564522 3.625649 4.090448 0.991418 0.000000 4.878521 6.784964 7.297757 5.006437 5.253676 3.340709 3.713300 4.384636 2.407924 6.870675 7.770662 6.949057 6.186099 4.940254 5.619895 4.912841 3.412554 2.453337 3.889401 6.562904 6.593148 6.026837 5.103647 5.728195 4.366420 3.620418 4.011834 2.649399 3.196303 3.650799 3.697353 4.889524 5.760714 4.387290 5.020590 4.907150 5.564907 0.965076 1.572332 0.000000 2.810372 4.763104 5.052145 2.800100 1.830687 4.050754 3.511758 3.085156 4.229817 5.288304 6.102491 4.219605 3.576259 6.103854 5.795064 6.191625 5.937012 5.590184 5.432819 5.004160 4.946337 5.441073 6.380781 7.307939 6.098351 4.377775 3.667756 4.482462 3.861124 4.627595 3.296116 4.499499 5.039252 4.294363 2.712237 3.233450 3.447971 5.032481 4.562466 5.884524 0.000000 3.464410 4.973467 5.226636 3.473651 2.505231 4.934609 4.367040 3.876015 5.174367 5.519184 6.241451 4.369419 3.880569 6.710105 6.288554 6.796494 6.702832 6.435365 6.142052 5.244400 5.180898 5.820482 6.962616 7.869959 6.758892 5.176359 4.449702 5.369330 4.679241 5.363520 4.066937 5.065900 5.484734 4.955834 3.233547 3.771221 3.816124 5.983422 5.495585 6.842564 0.964835 0.000000 0.985367 3.434796 3.436346 4.124586 3.638304 2.935657 2.080379 3.604912 2.941606 4.009866 4.883294 2.959848 2.086423 3.931880 3.839699 4.376664 5.222836 4.627562 5.241876 4.816388 4.392683 4.893334 5.293723 6.241738 5.106765 4.880594 4.489824 4.347132 1.749988 2.390447 2.107075 5.358307 6.237682 5.126330 3.337853 4.037011 3.794519 3.650548 2.831937 4.159639 3.052452 3.813076 0.000000 3.046604 4.353384 5.079528 3.241196 2.343612 4.323299 3.803619 3.510575 4.284684 4.721326 5.568718 4.187978 3.634768 5.442977 5.146143 5.421795 5.159763 4.921174 4.638901 4.092562 4.130856 4.505179 5.474366 6.385768 5.214872 4.136617 3.613488 4.192835 3.355240 4.047406 2.614926 3.771514 4.352540 3.730896 1.741780 2.324737 2.478666 4.671797 4.147392 5.562700 0.985656 1.562287 2.979647 0.000000 0.979914 3.959711 3.708619 3.354160 2.668318 3.116237 2.265528 3.060239 3.430455 4.662939 5.482017 3.074140 2.182336 5.240705 4.980390 5.592394 6.036271 5.500235 5.817248 5.247568 4.901151 5.551631 6.271943 7.236656 6.056149 4.889388 4.244389 4.637113 3.006616 3.733993 2.918154 5.428891 6.175535 5.146454 3.364271 4.072673 3.970546 4.534639 3.894560 5.190533 1.847237 2.501073 1.540146 2.217773 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1978,2.8202,-.6336;-3.3397,1.916,.2302;-2.8274,3.9752,-.5925;3.6419,1.529,.8136;2.8098,1.7205,1.2919;2.6909,1.852,-1.8202;1.8595,2.2643,-1.5183;3.4229,1.7365,-.1186;2.4667,.9124,-1.9379;-3.8247,1.0599,.3017;-4.7542,1.2888,.4237;-2.4375,3.4262,.0991;-1.5092,3.2756,-.1866;-2.9679,-.6235,-1.76;-3.3832,-.0563,-1.0787;-2.8179,-1.4838,-1.3172;.4897,-3.27,-.661;.9187,-2.5892,-1.2115;.8634,-3.1151,.2298;-2.7614,-1.1121,1.7376;-3.1673,-.3466,1.2831;-2.6466,-1.7864,1.0379;-2.2089,-2.9078,-.3546;-2.6187,-3.776,-.4504;-1.2389,-3.0449,-.4852;3.515,-1.1882,.189;3.5921,-.2522,.4781;2.9812,-1.1466,-.6272;-.4219,.2116,-1.1221;-1.3214,-.0698,-1.4086;-.3432,-.0506,-.1756;1.6653,-2.4162,1.7267;2.0209,-2.8762,2.4962;2.4309,-1.9912,1.2636;-.1384,-.335,1.5728;.4412,-1.1109,1.7261;-1.0629,-.6215,1.7581;1.763,-1.0124,-2.0367;.9032,-.5649,-1.8284;1.7878,-1.143,-2.9926;1.1166,2.0461,1.9071;.9157,2.4905,2.7396;-.0935,1.915,-.8922;.6108,1.2001,1.9133;.5428,2.6931,.2748; 0.3254078 0.2596046 0.1971516 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 7.42D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22983585235 -1147.22983585233 0.000000000017 -1147.22983585 2 1.143312362058e+03 -5.640356713695e+03 1.884981539879e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT17179.300S Thu Jul 18 12:49:15 2024 -19.12961 -19.12892 -19.12856 -19.12794 -19.12792 -19.12585 -19.12080 -19.12010 -19.11901 -19.11867 -19.11718 -19.11501 -19.11418 -19.11334 -19.11194 -1.03113 -1.02345 -1.02212 -1.02040 -1.01779 -1.01434 -1.01193 -1.00927 -1.00640 -1.00407 -0.99872 -0.99817 -0.99346 -0.99109 -0.98808 -0.54708 -0.54595 -0.54202 -0.53856 -0.53722 -0.53308 -0.53276 -0.53092 -0.52996 -0.52665 -0.52454 -0.52181 -0.52068 -0.52049 -0.51930 -0.44828 -0.43753 -0.43575 -0.41948 -0.41868 -0.41521 -0.40365 -0.39878 -0.39718 -0.39494 -0.38916 -0.38554 -0.37948 -0.37299 -0.36450 -0.33164 -0.33053 -0.32937 -0.32866 -0.32708 -0.32600 -0.32303 -0.32246 -0.32045 -0.31901 -0.31796 -0.31670 -0.31551 -0.31358 -0.31221 -0.00126 0.02634 0.03130 0.04133 0.05640 0.06534 0.07126 0.07832 0.07912 0.09473 0.10391 0.10514 0.10916 0.11085 0.11510 0.12388 0.12525 0.13336 0.13429 0.14171 0.14502 0.14886 0.15642 0.15736 0.16009 0.16694 0.17144 0.17769 0.18222 0.18445 0.18516 0.19210 0.19777 0.20302 0.20530 0.20647 0.21189 0.21753 0.22063 0.22307 0.22679 0.23204 0.23286 0.23489 0.23892 0.24372 0.24575 0.25048 0.25535 0.25756 0.26049 0.26111 0.26479 0.26880 0.27495 0.27789 0.28021 0.28212 0.28483 0.28672 0.29019 0.29173 0.29471 0.29618 0.30013 0.30271 0.30486 0.31355 0.31611 0.32350 0.33972 0.35575 0.36023 0.36535 0.38518 0.39959 0.41565 0.42598 0.43179 0.44220 0.44565 0.45761 0.46485 0.47564 0.48707 0.49518 0.50586 0.50808 0.52195 0.52354 0.52911 0.53612 0.54641 0.55517 0.55970 0.56065 0.56558 0.57272 0.57853 0.58692 0.59180 0.59965 0.60438 0.61444 0.62082 0.62449 0.62902 0.63725 0.64314 0.65261 0.66360 0.66764 0.67657 0.68088 0.68875 0.69794 0.71727 0.72171 0.74834 0.76893 0.93765 0.95086 0.96017 0.96323 0.96903 0.97509 0.98843 0.99667 0.99739 1.00863 1.01311 1.01479 1.01997 1.02181 1.03339 1.03568 1.04525 1.04768 1.05509 1.05628 1.06146 1.06847 1.07432 1.07915 1.08186 1.08802 1.09032 1.09219 1.09726 1.10533 1.10754 1.11703 1.11871 1.12659 1.13135 1.13200 1.14388 1.14761 1.15864 1.16495 1.16992 1.17134 1.19167 1.22410 1.22920 1.24832 1.25893 1.26911 1.27847 1.28560 1.29311 1.29437 1.30388 1.31135 1.31395 1.32165 1.32623 1.32973 1.34447 1.34904 1.35686 1.36256 1.37033 1.37525 1.38811 1.39629 1.40180 1.41038 1.41929 1.42928 1.43271 1.44362 1.45156 1.46051 1.46772 1.47432 1.48581 1.49445 1.50156 1.50804 1.51540 1.52594 1.52757 1.54643 1.55215 1.56159 1.56426 1.57290 1.57627 1.59079 1.59554 1.61017 1.61575 1.62004 1.63148 1.63646 1.64601 1.65559 1.66767 1.68071 1.68405 1.70251 1.71639 1.72234 1.73070 1.73426 1.74660 1.75237 1.76154 1.76614 1.77646 1.78160 1.79797 1.79983 1.81006 1.82748 1.83172 1.85298 1.87489 1.90017 2.02529 2.03269 2.05022 2.05878 2.06137 2.06488 2.14103 2.16016 2.19491 2.22318 2.23606 2.27954 2.29087 2.30650 2.32717 2.33347 2.34013 2.35081 2.35766 2.36626 2.37007 2.37397 2.38762 2.40442 2.40944 2.43548 2.44659 2.45519 2.47023 2.49382 2.54032 2.55077 2.55663 2.56809 2.59158 2.63784 2.68190 2.68622 2.69256 2.70053 2.70987 2.71745 2.72560 2.72823 2.74086 2.74222 2.75424 2.77039 2.77190 2.77817 2.78474 2.79914 2.80797 2.83862 2.84460 2.85053 2.87333 2.88598 2.90720 2.94573 3.07278 3.08033 3.08409 3.08814 3.09610 3.09889 3.10053 3.10749 3.11245 3.11355 3.11760 3.12172 3.12804 3.12926 3.13985 3.14375 3.14672 3.14786 3.15586 3.15739 3.16200 3.17367 3.17576 3.18259 3.18718 3.19381 3.19772 3.20595 3.20881 3.21986 3.30328 3.30559 3.31229 3.31568 3.32007 3.32294 3.32825 3.33595 3.34874 3.34960 3.35882 3.37677 3.38102 3.38886 3.42514 3.67686 3.68783 3.70389 3.71346 3.72413 3.72688 3.72991 3.73975 3.74362 3.76371 3.77181 3.77763 3.79670 3.82390 3.84409 3.91283 3.91435 3.92007 3.92684 3.93151 3.93583 3.94245 3.94432 3.95245 3.95874 3.96010 3.96642 3.97966 3.98375 4.01920 4.98865 5.00698 5.01882 5.02424 5.02801 5.03037 5.03672 5.04010 5.04769 5.06332 5.07071 5.09966 5.13568 5.17725 5.20723 5.36152 5.38236 5.41102 5.41385 5.42165 5.43646 5.45362 5.45741 5.46530 5.47074 5.50470 5.51107 5.53332 5.55558 5.58642 5.65972 5.66268 5.66936 5.67164 5.67549 5.68536 5.69985 5.71665 5.72505 5.75292 5.75650 5.78063 5.79336 5.80536 5.81583 49.87827 49.89767 49.90806 49.90974 49.91800 49.91986 49.92690 49.93361 49.93774 49.94979 49.95620 49.95849 49.96406 49.98030 50.00620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.775402 0.433219 0.320573 -0.776340 0.389859 -0.752268 0.362625 0.374936 0.373600 -0.786211 0.352729 -0.748071 0.421735 -0.789215 0.397112 0.394619 -0.704008 0.363136 0.362098 -0.784138 0.403248 0.397079 -0.772539 0.356160 0.398721 -0.750405 0.394709 0.360000 -0.837183 0.455157 0.396903 -0.783992 0.361875 0.400577 -0.852042 0.422102 0.447505 -0.788642 0.435423 0.347355 -0.754244 0.357238 0.382585 0.395811 0.396011 -0.00000 -7.6518 -1.9653 1.1802 7.9878 -124.1911 -100.5591 -99.2741 -17.2441 5.1888 2.3958 -16.1830 7.4490 8.7340 -17.2441 5.1888 2.3958 -257.1381 -26.1341 19.5775 -88.4012 -5.0578 -1.7609 58.2846 -13.8951 26.9108 6.8229 -3696.5298 -2468.0852 -1021.2820 -353.2495 -58.4735 1.5272 -92.9889 29.0823 94.2329 -916.6265 -918.0429 -545.4203 -23.5205 190.5116 -151.0105 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF98 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2298359 RMSD=6.921e-09 Dipole=-2.8473244,1.1045975,0.7408009 Quadrupole=-17.2541704,11.7758071,5.4783633,3.9002569,6.4458867,-1.1251834 PG=C01 [X(H30O15)] 0 1.722795985 2.1924298545 -0.7926045394 0 -1.5904085665 3.4927885713 0.3944194433 0 -0.0677428908 4.8817320043 -0.570979038 0 3.9161767435 -0.8556353514 0.4410858652 0 3.3951693062 -0.220756499 0.9734524929 0 3.0803012591 -0.032680971 -2.1220076122 0 2.6701382242 0.7827716742 -1.7766534244 0 3.7694343495 -0.5561464398 -0.4801659013 0 2.3466889822 -0.6700095437 -2.1731091366 0 -2.470086162 3.0734141906 0.5480627453 0 -3.0823983496 3.7963752315 0.7314848589 0 -0.0013050567 4.2056397055 0.1147435489 0 0.6395972703 3.5478999736 -0.2355694823 0 -2.9363552788 1.2122006009 -1.4859569512 0 -2.8834027109 1.9124210236 -0.803890329 0 -3.2672722849 0.4214815478 -1.0129053592 0 -1.5441548219 -2.9489494745 -0.5303103327 0 -0.8560457745 -2.638518192 -1.1474106932 0 -1.0673048507 -3.0416948971 0.3188338861 0 -2.719162992 0.6804896964 2.0047001689 0 -2.6518457165 1.541653523 1.545093852 0 -3.0796626666 0.0662682074 1.3335848305 0 -3.5001519066 -1.0966047611 -0.0297794769 0 -4.341416714 -1.5686277537 -0.0480949531 0 -2.8030792681 -1.7679872462 -0.2297472977 0 2.1916506334 -2.9986957912 -0.0311156244 0 2.8198662822 -2.2800408434 0.2025300967 0 1.7047070645 -2.6534124077 -0.8033985079 0 -0.326778676 0.4219736313 -1.0958740413 0 -1.2467186439 0.7125652871 -1.2952227927 0 -0.3242137971 0.1587864156 -0.1463034703 0 0.1275917889 -2.9396520075 1.7095096817 0 0.2247639996 -3.5235688335 2.471057804 0 0.9504057971 -3.0328113951 1.1659526923 0 -0.1561709418 -0.1984772581 1.5926075393 0 -0.1167527912 -1.1671819172 1.7390009087 0 -1.0547861161 0.1005363192 1.8651491419 0 0.6587157877 -1.8351692706 -2.1168634559 0 0.2369786471 -0.9742378646 -1.8641893696 0 0.5135675261 -1.9524124672 -3.0637307293 0 2.264365907 1.0201017919 1.7034998967 0 2.4352559426 1.4957018859 2.5253926449 0 0.9412576043 1.6224887314 -0.9805224292 0 1.3675060427 0.6212340408 1.7933011485 0 2.0158917005 1.8860101697 0.0908164775 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7228,2.1924,-.7926;-1.5904,3.4928,.3944;-.0677,4.8817,-.571;3.9162,-.8556,.4411;3.3952,-.2208,.9735;3.0803,-.0327,-2.122;2.6701,.7828,-1.7767;3.7694,-.5561,-.4802;2.3467,-.67,-2.1731;-2.4701,3.0734,.5481;-3.0824,3.7964,.7315;-.0013,4.2056,.1147;.6396,3.5479,-.2356;-2.9364,1.2122,-1.486;-2.8834,1.9124,-.8039;-3.2673,.4215,-1.0129;-1.5442,-2.9489,-.5303;-.856,-2.6385,-1.1474;-1.0673,-3.0417,.3188;-2.7192,.6805,2.0047;-2.6518,1.5417,1.5451;-3.0797,.0663,1.3336;-3.5002,-1.0966,-.0298;-4.3414,-1.5686,-.0481;-2.8031,-1.768,-.2297;2.1917,-2.9987,-.0311;2.8199,-2.28,.2025;1.7047,-2.6534,-.8034;-.3268,.422,-1.0959;-1.2467,.7126,-1.2952;-.3242,.1588,-.1463;.1276,-2.9397,1.7095;.2248,-3.5236,2.4711;.9504,-3.0328,1.166;-.1562,-.1985,1.5926;-.1168,-1.1672,1.739;-1.0548,.1005,1.8651;.6587,-1.8352,-2.1169;.237,-.9742,-1.8642;.5136,-1.9524,-3.0637;2.2644,1.0201,1.7035;2.4353,1.4957,2.5254;.9413,1.6225,-.9805;1.3675,.6212,1.7933;2.0159,1.886,.0908; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF98/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua/ CONF98 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1464.8697838282 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0507615985 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.751971 0.000000 3.238440 2.275889 0.000000 3.952672 7.016655 7.057852 0.000000 3.426260 6.243531 6.357076 0.978741 0.000000 2.925962 6.369998 6.038818 2.818757 3.117112 0.000000 1.962892 5.496363 5.074556 3.025782 3.015928 0.975944 0.000000 3.441078 6.773972 6.656027 0.979761 1.538040 1.855954 2.163801 0.000000 3.238610 6.278680 6.262439 3.054794 3.346937 0.973132 1.540250 2.214323 0.000000 4.489296 0.986567 3.208352 7.498882 6.740455 6.898109 6.088781 7.291267 6.679769 0.000000 5.290121 1.559427 3.458693 8.408661 7.625928 7.796343 6.961626 8.207323 7.606592 0.965009 0.000000 2.801574 1.763980 0.965262 6.408562 5.645033 5.697606 4.736034 6.103032 5.875313 2.750378 3.168754 0.000000 1.822336 2.317941 1.546589 5.530367 4.822622 4.726124 3.760847 5.167098 4.945602 3.241812 3.853594 0.982902 0.000000 4.811370 3.247841 4.746744 7.412600 6.941921 6.176929 5.630425 7.007587 5.650261 2.796204 3.408275 4.487476 4.450438 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1978,2.8202,-.6336;-3.3397,1.916,.2302;-2.8274,3.9752,-.5925;3.6419,1.529,.8136;2.8098,1.7205,1.2919;2.6909,1.852,-1.8202;1.8595,2.2643,-1.5183;3.4229,1.7365,-.1186;2.4667,.9124,-1.9379;-3.8247,1.0599,.3017;-4.7542,1.2888,.4237;-2.4375,3.4262,.0991;-1.5092,3.2756,-.1866;-2.9679,-.6235,-1.76;-3.3832,-.0563,-1.0787;-2.8179,-1.4838,-1.3172;.4897,-3.27,-.661;.9187,-2.5892,-1.2115;.8634,-3.1151,.2298;-2.7614,-1.1121,1.7376;-3.1673,-.3466,1.2831;-2.6466,-1.7864,1.0379;-2.2089,-2.9078,-.3546;-2.6187,-3.776,-.4504;-1.2389,-3.0449,-.4852;3.515,-1.1882,.189;3.5921,-.2522,.4781;2.9812,-1.1466,-.6272;-.4219,.2116,-1.1221;-1.3214,-.0698,-1.4086;-.3432,-.0506,-.1756;1.6653,-2.4162,1.7267;2.0209,-2.8762,2.4962;2.4309,-1.9912,1.2636;-.1384,-.335,1.5728;.4412,-1.1109,1.7261;-1.0629,-.6215,1.7581;1.763,-1.0124,-2.0367;.9032,-.5649,-1.8284;1.7878,-1.143,-2.9926;1.1166,2.0461,1.9071;.9157,2.4905,2.7396;-.0935,1.915,-.8922;.6108,1.2001,1.9133;.5428,2.6931,.2748; 0.3254078 0.2596046 0.1971516 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 4.51D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 939 939 939 939 939 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24155480698 -1147.27003752403 -0.028482717057 -1147.27015379217 -0.000116268139 -1147.27017499337 -0.000021201201 -1147.27018601788 -0.000011024511 -1147.27018610419 -0.000000086308 -1147.27018613349 -0.000000029300 -1147.27018613381 -0.000000000323 -1147.27018613 8 1.143206898570e+03 -5.640754205117e+03 1.885444144508e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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6.01338 6.94648 6.95381 6.96505 6.97022 6.98001 6.98377 6.99245 6.99796 7.00299 7.01111 7.01567 7.01838 7.02079 7.02383 7.03490 7.03668 7.04434 7.05130 7.06128 7.07164 7.07894 7.09274 7.09419 7.10034 7.10695 7.13142 7.13687 7.14424 7.14980 7.20758 14.35856 14.36740 14.36992 14.37799 14.37897 14.38072 14.38287 14.38478 14.38854 14.39191 14.39485 14.39531 14.39751 14.40159 14.40395 14.40737 14.41064 14.41742 14.41902 14.42063 14.42601 14.43134 14.43301 14.43679 14.44048 14.44637 14.44763 14.44781 14.45601 14.45967 14.46694 14.46921 14.47267 14.47812 14.48520 14.48827 14.49639 14.50187 14.51421 14.51814 14.52632 14.53682 14.57172 14.58833 14.61737 14.65891 14.66628 14.68044 14.68291 14.69124 14.69172 14.69640 14.70293 14.70919 14.71516 14.72429 14.73110 14.74696 14.78453 14.81246 15.05632 15.06243 15.06382 15.06673 15.06900 15.07247 15.07404 15.07676 15.08077 15.08566 15.08634 15.08857 15.08986 15.09255 15.09644 50.01365 50.02703 50.03047 50.03331 50.04270 50.04740 50.05891 50.06280 50.07200 50.07416 50.09144 50.09907 50.11004 50.12750 50.16111 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.918712 0.476569 0.303987 -0.839159 0.405479 -0.774818 0.388300 0.402137 0.390589 -0.758066 0.297789 -0.800337 0.493963 -0.889794 0.435356 0.422848 -0.764428 0.382869 0.386274 -0.869985 0.433521 0.425645 -0.750581 0.307150 0.449894 -0.839504 0.439985 0.386206 -0.973812 0.509442 0.490071 -0.776243 0.321072 0.462389 -0.898269 0.423992 0.474450 -0.830129 0.541814 0.308178 -0.754442 0.316854 0.497390 0.455813 0.408255 -0.00000 -7.3388 -1.9204 1.1703 7.6757 -122.1364 -99.1344 -98.0524 -16.8146 4.9325 2.3515 -15.6953 7.3066 8.3887 -16.8146 4.9325 2.3515 -246.6620 -25.8309 18.8664 -85.8315 -3.9370 -1.3917 56.5378 -13.7043 26.2919 6.2511 -3647.8820 -2444.2116 -1012.6119 -345.0718 -57.0533 3.6105 -90.6876 27.6060 91.6572 -907.2296 -902.3866 -538.9940 -23.3404 184.2536 -145.5938 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF98 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2701861 RMSD=7.546e-09 Dipole=-2.7374684,1.0479716,0.7262615 Quadrupole=-16.7863147,11.5243576,5.2619571,3.7949949,6.202164,-1.0317216 PG=C01 [X(H30O15)] 0 1.722795985 2.1924298545 -0.7926045394 0 -1.5904085665 3.4927885713 0.3944194433 0 -0.0677428908 4.8817320043 -0.570979038 0 3.9161767435 -0.8556353514 0.4410858652 0 3.3951693062 -0.220756499 0.9734524929 0 3.0803012591 -0.032680971 -2.1220076122 0 2.6701382242 0.7827716742 -1.7766534244 0 3.7694343495 -0.5561464398 -0.4801659013 0 2.3466889822 -0.6700095437 -2.1731091366 0 -2.470086162 3.0734141906 0.5480627453 0 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