Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF30 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:1.6709,2.779,-.2823;-1.6364,3.5194,.4783;-.327,5.1074,-.0495;3.588,-.9069,.2112;4.541,-1.0425,.2026;2.8025,.2111,-2.1284;3.0657,1.1304,-2.0164;3.3716,-.505,-.6634;1.849,.2177,-1.9261;-2.4433,2.9527,.3761;-3.1938,3.5532,.4099;-.2483,4.4367,.6357;.4751,3.8438,.3198;-2.3658,1.0819,-1.6836;-2.4082,1.8098,-1.0327;-2.7964,.3343,-1.2245;-1.9047,-3.1822,-.3078;-1.2744,-2.9707,-1.0233;-1.3454,-3.1545,.4895;-2.5422,.6812,1.9641;-2.5352,1.5341,1.4868;-2.9288,.057,1.3198;-3.3915,-.9778,-.1107;-4.3135,-1.2426,-.1811;-2.8598,-1.8118,-.1865;2.0531,-3.2275,-.0744;2.6359,-2.4526,.0484;1.5067,-3.0037,-.8499;.1363,.2066,-1.2296;-.7558,.5604,-1.473;.1053,.0947,-.2499;.0679,-2.8221,1.6729;.2322,-3.2629,2.512;.8473,-3.0257,1.0953;.004,-.0961,1.4836;.0252,-1.0653,1.6332;-.9058,.2002,1.7264;.1603,-2.3977,-1.99;.1431,-1.4355,-1.7763;.1955,-2.4545,-2.9498;2.4292,1.1532,1.7726;2.9528,.4839,1.2959;1.1373,2.1408,-.7728;1.5409,.7455,1.8164;2.0111,2.2509,.4768; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372107/Gau-68102.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372107/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF30/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/ CONF30 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 4 4 4 4 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 42 7 8 9 29 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 45 1.7106 0.9658 0.9853 0.9913 1.6712 0.9621 0.9627 0.9865 1.8227 1.8746 0.9628 1.7272 0.9747 1.849 0.9618 1.8144 1.804 0.9873 0.9774 0.9773 1.7054 1.8211 0.9767 0.9743 1.6748 1.8224 1.8731 0.9774 0.9768 1.7221 1.8251 0.9618 0.992 0.9773 0.9747 1.692 1.8654 0.99 0.9865 1.7307 1.747 0.962 0.9913 1.7578 0.9808 0.9872 1.7836 0.9858 0.9622 0.9744 0.9783 1.749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 13 13 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 26 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 42 42 44 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 44 45 45 101.7628 107.6855 103.1664 105.4616 113.3872 116.4294 98.7204 97.8423 120.2538 101.9517 103.6992 98.5753 105.9411 115.1096 115.3119 115.8279 115.4424 89.0644 104.3367 104.4038 104.5166 103.7495 100.7426 97.1259 102.8819 104.116 104.1724 164.7341 162.7805 103.791 99.7595 96.1229 89.3153 117.8264 112.5754 117.1608 113.6209 106.064 104.6088 104.0973 97.073 164.9011 137.7174 113.8176 83.2838 104.861 105.3642 101.8981 126.7675 100.8751 98.3219 106.2532 118.8097 102.1986 104.9482 105.3477 94.7968 106.1993 114.7905 127.344 98.1567 100.2629 122.6409 101.3705 124.3456 105.931 102.9151 101.3672 94.4494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 10 4 6 1 10 14 10 20 17 4 14 29 26 32 20 29 4 35 1 10 4 6 1 10 14 10 20 17 4 14 29 26 32 20 29 4 35 1 2 8 9 13 15 16 21 22 25 27 30 31 34 36 37 39 42 44 45 2 8 9 13 15 16 21 22 25 27 30 31 34 36 37 39 42 44 45 12 6 29 12 14 23 20 23 23 26 29 35 32 35 35 38 41 41 41 12 6 29 12 14 23 20 23 23 26 29 35 32 35 35 38 41 41 41 4 2 1 14 1 4 4 4 1 10 3 1 1 4 3 4 14 1 6 4 2 1 14 1 4 4 4 1 10 3 1 1 4 3 4 14 1 6 -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 -2 178.3584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.2211 175.4597 177.1509 179.0352 172.4128 174.4468 171.3983 177.658 174.764 180.9552 180.5643 174.3639 177.1184 179.2052 176.6244 167.6915 172.2149 176.9348 179.5865 183.5709 189.3286 180.7364 170.5008 172.3355 187.4108 187.8457 180.305 177.7396 171.9238 178.55 172.9418 173.0946 186.4993 174.9502 176.09 192.0932 187.7253 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 43 43 45 45 13 13 43 43 5 5 27 27 42 42 5 5 8 8 42 42 5 5 8 8 27 27 7 7 7 8 8 8 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 34 27 27 27 28 28 28 26 26 26 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 12 12 12 12 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 29 29 29 29 29 29 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 28 28 32 32 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 2 3 2 3 42 44 42 44 7 9 7 9 7 9 28 34 28 34 28 34 44 45 44 45 44 45 30 31 39 30 31 39 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 9 31 39 9 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 38 38 19 33 36 19 33 36 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 42 45 42 45 42 45 18.1034 -90.5034 -89.7385 161.6546 168.7015 65.1977 63.5633 -39.9405 -76.9584 177.5259 165.0975 59.5818 43.6581 -61.8576 -123.9866 135.9442 -13.0565 -113.1257 90.2052 -9.8639 -158.02 106.6708 90.0383 -5.2709 -12.862 -108.1711 67.1524 -85.215 174.2617 169.9761 17.6086 -82.9146 -53.7374 -163.0326 75.8443 -33.4509 176.7404 67.4452 139.9549 41.389 -92.9644 168.4696 23.733 -74.8329 -140.5763 -43.2411 92.5666 -170.0983 -24.5524 72.7827 -20.5716 98.8803 -134.4962 80.8105 -159.7376 -33.1142 -104.6703 51.1817 156.5274 150.487 -53.6609 51.6848 -19.6057 88.8453 17.3212 -91.0872 -3.9912 -102.7041 126.6885 103.153 4.4402 -126.1673 43.4577 -59.7427 -176.3092 -163.2513 -43.2957 60.919 21.1899 -98.8578 133.9803 -78.8888 161.0635 33.9016 -50.7963 -160.2255 55.5752 53.8871 -55.5421 160.2586 -91.3883 15.229 131.7062 -93.9605 32.1185 25.5936 159.9269 -73.9941 -42.5895 59.6744 178.1322 -85.7166 162.576 31.7131 111.7646 0.0572 -130.8057 2.3836 -109.3238 119.8133 164.2938 64.684 -66.5235 -57.6546 -157.2645 71.5281 51.123 -48.4868 -179.6942 -53.3093 56.5295 -153.7747 165.6716 -84.4896 65.2062 49.0983 158.937 -51.3671 -63.5933 37.8218 42.9724 144.3875 -174.2132 -72.7981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1464.1281390129 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.11D-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) 0.00054 0.00130 0.00161 0.00264 0.00295 0.00336 0.00378 0.00385 0.00404 0.00442 0.00500 0.00548 0.00592 0.00721 0.00759 0.00822 0.00870 0.00933 0.01095 0.01276 0.01471 0.01688 0.01785 0.01945 0.02049 0.02195 0.02387 0.02572 0.02651 0.02796 0.02990 0.03103 0.03145 0.03427 0.03479 0.03657 0.03691 0.03776 0.03876 0.03963 0.04044 0.04137 0.04254 0.04291 0.04310 0.04401 0.04465 0.04642 0.04726 0.04831 0.04942 0.05091 0.05140 0.05247 0.05272 0.05355 0.05545 0.05591 0.05661 0.05672 0.05810 0.05821 0.05897 0.05939 0.05946 0.06091 0.06122 0.06148 0.06253 0.06343 0.06377 0.06465 0.06525 0.06724 0.06796 0.06823 0.06958 0.07027 0.07104 0.07151 0.07339 0.07364 0.07531 0.07638 0.07713 0.07907 0.08271 0.08402 0.08559 0.08986 0.09245 0.09671 0.10019 0.10659 0.11751 0.12269 0.12553 0.13236 0.13898 0.38505 0.39773 0.41137 0.42969 0.44373 0.44453 0.45587 0.46557 0.47277 0.47419 0.48328 0.48646 0.48682 0.48964 0.49285 0.49713 0.49935 0.50158 0.50394 0.50691 0.51450 0.52274 0.54369 0.54924 0.55014 0.55042 0.55044 0.55067 0.55673 0.56541 -7.49038454e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 3.27146 1.84224 1.85809 1.86812 3.27403 1.82371 1.82450 1.86468 3.45447 3.47356 1.82473 3.33715 1.84928 3.45408 1.82345 3.45253 3.44863 1.86904 1.85026 1.85076 3.31566 3.45640 1.85015 1.84784 3.25206 3.45512 3.50194 1.85046 1.85059 3.35503 3.44542 1.82314 1.87181 1.85136 1.85059 3.28616 3.46327 1.86754 1.86608 3.37381 3.34114 1.82320 1.87032 3.38411 1.85323 1.86224 3.41961 1.86119 1.82346 1.84982 1.85135 3.44126 1.84658 1.89374 1.79129 1.84883 2.03866 2.06605 1.74067 1.75779 1.94992 1.84499 1.82378 1.73504 1.85426 2.03406 1.96433 2.09221 2.06302 1.43733 1.92577 1.82981 1.83867 1.82143 1.76631 1.72162 1.80412 1.83001 1.90240 2.91583 2.88022 1.81951 1.82001 1.69399 1.43945 2.11620 1.97760 2.10976 1.94228 1.85623 1.82308 1.89134 1.71659 2.95385 2.38078 2.05561 1.37543 1.83314 1.79934 1.73192 2.24690 1.74243 1.60864 1.86270 2.14654 1.77568 1.90552 1.77603 1.57251 1.86217 1.97663 2.29691 1.63688 1.77810 2.19990 1.79098 2.14000 1.85527 1.81169 1.76313 1.61704 3.06025 3.01085 3.11964 3.09480 3.09420 3.02354 3.07174 3.00902 3.07372 3.03482 3.15306 3.11388 3.02610 3.00253 3.12467 3.06774 2.98671 3.02136 3.04007 3.16541 3.23927 3.30160 3.10609 3.01516 3.05154 3.23244 3.21833 3.13649 3.07381 3.02770 3.08412 2.97032 3.04356 3.26323 2.97577 3.12406 3.30128 3.33158 0.13906 -1.89122 -1.76258 2.49033 2.99409 1.18201 1.09685 -0.71523 -1.18501 -3.05630 2.96221 1.09092 0.98991 -0.88138 -2.20400 2.29499 -0.23216 -2.01635 1.59348 -0.19071 -2.76808 1.87468 1.51258 -0.12785 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-0.00002 0.00038 -0.00004 0.00014 -0.00036 -0.00014 0.00053 -0.00019 0.00000 0.00004 0.00013 -0.00024 0.00008 -0.00008 -0.00024 -0.00022 -0.00008 0.00005 -0.00003 -0.00014 -0.00017 -0.00016 0.00029 -0.00029 0.00033 0.00002 0.00012 0.00005 -0.00033 0.00017 0.00002 -0.00009 -0.00020 0.00006 0.00003 0.00026 0.00021 -0.00008 0.00048 -0.00005 -0.00048 -0.00009 -0.00032 -0.00017 -0.00004 0.00003 0.00011 0.00016 -0.00014 0.00009 0.00019 -0.00014 -0.00001 -0.00003 0.00001 -0.00031 0.00015 -0.00012 -0.00029 -0.00030 0.00024 -0.00035 -0.00015 0.00002 0.00024 -0.00000 0.00034 -0.00016 0.00031 -0.00003 0.00021 -0.00002 0.00021 0.00025 -0.00016 0.00022 -0.00006 0.00051 -0.00007 0.00016 0.00000 0.00010 -0.00012 -0.00010 0.00006 0.00012 0.00025 -0.00008 0.00012 0.00008 -0.00004 0.00019 0.00019 0.00019 0.00013 -0.00030 -0.00084 -0.00036 -0.00090 -0.00016 -0.00019 -0.00014 -0.00016 0.00001 -0.00007 -0.00010 -0.00018 0.00007 -0.00001 -0.00058 -0.00037 -0.00031 -0.00010 -0.00000 0.00021 0.00061 0.00047 0.00035 0.00022 0.00020 0.00006 -0.00081 -0.00062 -0.00088 -0.00016 0.00003 -0.00023 -0.00034 -0.00045 0.00023 0.00012 0.00015 0.00004 -0.00028 -0.00003 0.00031 0.00056 -0.00017 0.00008 0.00015 0.00003 0.00060 0.00048 0.00053 0.00041 -0.00003 -0.00051 -0.00032 0.00004 -0.00044 -0.00025 -0.00014 -0.00031 0.00006 -0.00017 -0.00034 0.00003 -0.00056 -0.00083 0.00064 0.00078 0.00014 0.00010 0.00022 0.00011 0.00007 0.00019 0.00064 0.00080 0.00063 -0.00062 -0.00064 -0.00065 -0.00033 0.00002 -0.00006 -0.00031 0.00004 -0.00004 -0.00006 0.00035 -0.00024 -0.00004 0.00036 -0.00022 0.00285 0.00282 -0.00010 0.00013 -0.00058 -0.00011 0.00011 -0.00060 -0.00295 -0.00290 -0.00307 -0.00002 0.00020 0.00006 -0.00012 0.00009 -0.00005 -0.00018 0.00003 -0.00011 0.00015 0.00026 0.00038 0.00013 0.00025 0.00037 0.00029 0.00041 0.00053 0.00013 -0.00022 0.00021 -0.00025 -0.00060 -0.00017 0.00012 -0.00023 0.00020 0.00012 -0.00019 -0.00028 -0.00059 0.00044 0.00013 3.27163 1.84220 1.85812 1.86815 3.27364 1.82370 1.82448 1.86464 3.45477 3.47302 1.82473 3.33699 1.84929 3.45387 1.82344 3.45254 3.44886 1.86902 1.85024 1.85073 3.31558 3.45654 1.85013 1.84782 3.25188 3.45538 3.50197 1.85044 1.85060 3.35484 3.44542 1.82313 1.87181 1.85132 1.85059 3.28636 3.46319 1.86752 1.86605 3.37372 3.34149 1.82319 1.87029 3.38425 1.85322 1.86224 3.41960 1.86119 1.82346 1.84985 1.85133 3.44068 1.84657 1.89369 1.79132 1.84899 2.03871 2.06583 1.74072 1.75803 1.94977 1.84557 1.82372 1.73521 1.85423 2.03445 1.96429 2.09235 2.06266 1.43719 1.92630 1.82962 1.83867 1.82147 1.76644 1.72137 1.80421 1.82994 1.90216 2.91561 2.88014 1.81956 1.81998 1.69385 1.43928 2.11603 1.97790 2.10947 1.94261 1.85625 1.82320 1.89139 1.71626 2.95403 2.38080 2.05552 1.37523 1.83320 1.79937 1.73218 2.24711 1.74235 1.60912 1.86265 2.14606 1.77559 1.90520 1.77586 1.57247 1.86220 1.97673 2.29707 1.63674 1.77820 2.20009 1.79084 2.13999 1.85523 1.81170 1.76282 1.61720 3.06014 3.01056 3.11934 3.09503 3.09385 3.02340 3.07176 3.00925 3.07371 3.03516 3.15289 3.11419 3.02607 3.00275 3.12465 3.06796 2.98695 3.02120 3.04029 3.16534 3.23978 3.30153 3.10625 3.01516 3.05164 3.23232 3.21823 3.13654 3.07393 3.02795 3.08404 2.97045 3.04364 3.26319 2.97596 3.12425 3.30147 3.33171 0.13876 -1.89206 -1.76294 2.48943 2.99393 1.18182 1.09671 -0.71540 -1.18500 -3.05636 2.96211 1.09074 0.98998 -0.88139 -2.20458 2.29462 -0.23247 -2.01645 1.59348 -0.19050 -2.76747 1.87515 1.51293 -0.12763 -0.29776 -1.93832 1.21447 -1.72129 2.90402 3.09247 0.15670 -1.50117 -0.82704 -2.79694 1.58227 -0.38763 -3.11744 1.19585 2.36636 0.61189 -1.60106 2.92766 0.44162 -1.31284 -2.44367 -0.70204 1.63520 -2.90635 -0.44003 1.30160 -0.39656 1.71027 -2.30064 1.39148 -2.78488 -0.51261 -1.95300 1.00820 2.79340 2.48004 -0.84194 0.94325 -0.43887 1.55325 0.20379 -1.73564 -0.17376 -1.73608 2.20096 1.73642 0.17410 -2.17205 0.83415 -0.97637 -3.07992 -2.72523 -0.61519 1.17044 0.38226 -1.73265 2.32620 -1.45401 2.71426 0.48993 -0.85000 -2.81776 0.85002 0.99961 -0.96815 2.69963 -1.57505 0.37121 2.26122 -1.65161 0.64274 0.39710 2.76745 -1.22139 -0.80741 0.99159 3.06816 -1.44066 2.88063 0.56651 1.87195 -0.08995 -2.40407 0.01340 -1.94850 2.02057 2.87873 1.22169 -1.05683 -1.03733 -2.69438 1.31029 0.83202 -0.82503 -3.10354 -0.93136 0.96265 -2.59736 2.87146 -1.51772 1.20546 0.81713 2.71113 -0.84887 -1.07564 0.68547 0.83218 2.59330 -2.86872 -1.10760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001530 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.190710e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 4 4 4 4 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 42 7 8 9 29 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 45 1.7312 0.9749 0.9833 0.9886 1.7325 0.9651 0.9655 0.9867 1.828 1.8381 0.9656 1.7659 0.9786 1.8278 0.9649 1.827 1.8249 0.9891 0.9791 0.9794 1.7546 1.829 0.9791 0.9778 1.7209 1.8284 1.8531 0.9792 0.9793 1.7754 1.8232 0.9648 0.9905 0.9797 0.9793 1.739 1.8327 0.9883 0.9875 1.7853 1.7681 0.9648 0.9897 1.7908 0.9807 0.9855 1.8096 0.9849 0.9649 0.9789 0.9797 1.821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 13 13 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 26 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 42 42 44 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 44 45 45 105.801 108.5035 102.6333 105.9302 116.8068 118.3759 99.733 100.7141 111.7223 105.7101 104.4951 99.4107 106.241 116.5433 112.5476 119.8746 118.2025 82.3532 110.3387 104.8403 105.3478 104.3603 101.2023 98.6413 103.3687 104.8521 108.9995 167.0647 165.0243 104.2501 104.2787 97.0582 82.4742 121.2493 113.3083 120.8802 111.2846 106.354 104.4549 108.366 98.3536 169.2433 136.4085 117.7777 78.8063 105.0313 103.0947 99.232 128.7378 99.8341 92.1683 106.725 122.9877 101.7389 109.1785 101.7592 90.098 106.6947 113.2524 131.603 93.7862 101.8777 126.0448 102.6154 122.6132 106.2989 103.8023 101.0199 92.6498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 10 4 6 1 10 14 10 20 17 4 14 29 26 32 20 29 4 35 1 10 4 6 1 10 14 10 20 17 4 14 29 26 32 20 29 4 35 2 8 9 13 15 16 21 22 25 27 30 31 34 36 37 39 42 44 45 2 8 9 13 15 16 21 22 25 27 30 31 34 36 37 39 42 44 12 6 29 12 14 23 20 23 23 26 29 35 32 35 35 38 41 41 41 12 6 29 12 14 23 20 23 23 26 29 35 32 35 35 38 41 41 4 2 1 14 1 4 4 4 1 10 3 1 1 4 3 4 14 1 6 4 2 1 14 1 4 4 4 1 10 3 1 1 4 3 4 14 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 -2 175.3396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.5089 178.7423 177.3188 177.2845 173.2363 175.9976 172.404 176.1109 173.8822 180.6568 178.412 173.383 172.0326 179.0303 175.7687 171.1257 173.1112 174.183 181.3646 185.5966 189.1679 177.9658 172.7558 174.8405 185.2052 184.3966 179.7074 176.1165 173.4746 176.7072 170.1871 174.3833 186.9694 170.4992 178.9955 189.1494 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 43 43 45 45 13 13 43 43 5 5 27 27 42 42 5 5 8 8 42 42 5 5 8 8 27 27 7 7 7 8 8 8 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 34 27 27 27 28 28 28 26 26 26 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 12 12 12 12 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 29 29 29 29 29 29 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 28 28 32 32 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 2 3 2 3 42 44 42 44 7 9 7 9 7 9 28 34 28 34 28 34 44 45 44 45 44 45 30 31 39 30 31 39 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 9 31 39 9 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 38 38 19 33 36 19 33 36 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 42 45 42 45 42 7.9676 -108.3589 -100.9883 142.6852 171.5488 67.724 62.845 -40.9798 -67.896 -175.1129 169.7222 62.5052 56.7178 -50.4991 -126.28 131.4932 -13.3018 -115.5286 91.2998 -10.9271 -158.5994 107.4111 86.6643 -7.3252 -17.0719 -111.0614 69.6306 -98.5874 166.4383 177.1947 8.9767 -85.9976 -47.3667 -160.2273 90.6442 -22.2165 -178.6245 68.5148 135.5982 35.0606 -91.7521 167.7103 25.3128 -75.2248 -140.0206 -40.2256 93.6561 -166.5489 -25.242 74.553 -22.7193 98.0204 -131.7988 79.7235 -159.5367 -29.356 -111.8905 57.7832 160.0467 142.1058 -48.2206 54.043 -25.1133 89.0422 11.6396 -99.4896 -9.9639 -99.4758 126.093 99.4832 9.9713 -124.4599 47.7564 -55.9881 -176.5024 -156.1087 -35.2114 67.0984 21.9208 -99.2746 133.2852 -83.291 155.5136 28.0733 -48.6983 -161.4656 48.7163 57.2755 -55.4917 154.6901 -90.4067 21.1072 129.564 -94.6374 36.8592 22.7585 158.5571 -69.9463 -46.0925 56.9802 175.9684 -82.5427 165.0366 32.4555 107.2616 -5.1591 -137.7402 0.7782 -111.6425 115.7764 164.931 69.9826 -60.5735 -59.4423 -154.3906 75.0533 47.6543 -47.2941 -177.8502 -53.3702 55.1685 -148.8295 164.5366 -86.9247 69.0773 46.8112 155.3499 -48.6481 -61.6365 39.286 47.6965 148.6189 -164.3906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0501866369 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1979,-2.8861,.3381;-3.9702,-.7385,-.1164;-4.3302,-2.9546,.1171;2.8929,-2.4581,-.3697;3.5467,-3.1671,-.4158;1.6619,-2.3643,2.0815;1.1237,-3.1624,2.1571;2.5085,-2.5028,.538;1.0235,-1.6593,1.8512;-4.0106,.2342,.0553;-4.9473,.4621,.0977;-3.7585,-2.4249,-.4521;-2.8361,-2.6279,-.1585;-2.153,1.2534,1.8865;-2.8567,.8903,1.3107;-1.8489,2.0591,1.42;1.4927,3.3073,.1728;1.7496,2.652,.8532;1.7336,2.8678,-.6668;-2.2942,1.7067,-1.5958;-2.9409,1.1892,-1.0736;-1.9528,2.3731,-.9646;-1.2101,3.3968,.3486;-1.483,4.3134,.4759;-.2219,3.4068,.2812;3.7801,.1985,-.2679;3.5334,-.7461,-.3501;3.3096,.5051,.5343;-.0472,-.3442,1.1693;-.8094,.1967,1.4906;-.0014,-.1706,.1983;2.2406,1.6508,-1.9692;2.6505,1.8194,-2.8262;2.8814,1.1042,-1.4495;-.0298,.1363,-1.5427;.7258,.7145,-1.7803;-.8447,.6824,-1.637;2.1757,1.1582,1.8176;1.3715,.6027,1.6968;2.385,1.1307,2.7591;.5067,-2.5714,-1.8479;1.3725,-2.604,-1.3923;-.9209,-2.0617,.7784;.2848,-1.6172,-1.8601;-.6281,-2.904,-.4631; 0.3135007 0.2628619 0.1931194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.09D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 -2.45208625e-01 2.75864801e-01 1.62277645e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.001212189 0.002832824 -0.000163711 -0.000049328 0.000401733 0.000274014 -0.000138541 0.003414227 -0.001901758 -0.001818648 -0.000253601 0.002053244 0.002900239 -0.000602248 0.000319906 0.001576721 -0.002076477 -0.001337367 0.001279675 0.003593121 -0.000178945 -0.000092124 0.000181813 -0.001269388 -0.004969721 0.000027353 0.001066850 0.000171098 -0.002586944 -0.000245668 -0.002767822 0.001823259 0.000119560 -0.000205572 0.000349573 0.002494133 0.002028929 -0.001226871 -0.000407813 -0.000556471 0.000598472 -0.003294396 -0.000240513 0.002071264 0.001891982 -0.001400770 -0.002030786 0.001581992 -0.002427874 -0.001538884 0.000009787 0.002345498 0.000340700 -0.002214567 0.002297164 -0.000023621 0.002794469 -0.000585155 -0.000222078 0.003269773 -0.000104723 0.002554875 -0.001640362 -0.001002176 -0.001717131 -0.002198401 0.000847678 0.002454597 0.000243208 -0.003024328 -0.000849492 -0.000263261 -0.000133481 -0.000704487 -0.000047370 0.000815960 -0.002633781 0.000708940 0.002132569 0.002194892 0.000339792 -0.002331034 0.000782830 -0.002606247 0.002508202 0.001016554 -0.001091603 0.001161999 -0.000130554 0.000294878 0.000283276 0.000387693 0.000885747 -0.001915590 0.000391620 -0.000941365 0.000204871 -0.001378376 0.002682583 0.000433999 -0.000422136 -0.000011102 0.001428522 0.001395284 0.000366530 -0.000490379 -0.001330101 0.000460093 0.000160889 -0.000366359 0.000086820 0.000262048 -0.002865829 0.001563622 0.000364089 0.002785490 0.000244601 0.000239355 -0.000461862 -0.002766548 0.001685664 0.002355310 0.001925179 0.002207902 -0.002532264 -0.001235493 -0.001977240 -0.004091111 -0.002909299 -0.002950534 -0.001268895 0.000006167 0.000633488 -0.000639596 0.001040796 0.004969721 0.001685137 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22969022903 -1147.22969051651 -0.000000287475 -1147.22969051694 -0.000000000425 -1147.22969052008 -0.000000003147 -1147.22969052015 -0.000000000066 -1147.22969052 5 1.143315830481e+03 -5.623059823571e+03 1.876881365735e+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) PT41425.200S Thu Jul 18 12:33:00 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 -0.752719 0.473927 0.317242 -0.777875 0.344251 -0.690739 0.315353 0.443955 0.369998 -0.815811 0.337059 -0.774295 0.450945 -0.758682 0.389466 0.376291 -0.700097 0.363682 0.343097 -0.750397 0.392695 0.374269 -0.790669 0.347321 0.429492 -0.731348 0.383836 0.363720 -0.857842 0.454604 0.411748 -0.769758 0.351227 0.397670 -0.879961 0.434107 0.441391 -0.757748 0.414622 0.342624 -0.754988 0.371939 0.339271 0.375940 0.411185 -0.00000 -19.13035 -19.12967 -19.12785 -19.12780 -19.12735 -19.12651 -19.12212 -19.12107 -19.11611 -19.11606 -19.11569 -19.11412 -19.11362 -19.11185 -19.11054 -1.03032 -1.02387 -1.02262 -1.01897 -1.01735 -1.01506 -1.01176 -1.01049 -1.00520 -1.00088 -0.99908 -0.99449 -0.99307 -0.99202 -0.98669 -0.54526 -0.54336 -0.53989 -0.53879 -0.53664 -0.53367 -0.52982 -0.52915 -0.52870 -0.52763 -0.52333 -0.52196 -0.52112 -0.51916 -0.51699 -0.44750 -0.43804 -0.43441 -0.43175 -0.42237 -0.40986 -0.40422 -0.39919 -0.39618 -0.39349 -0.38720 -0.38467 -0.37791 -0.37265 -0.36103 -0.33033 -0.32992 -0.32908 -0.32813 -0.32605 -0.32548 -0.32416 -0.32171 -0.32085 -0.31809 -0.31698 -0.31693 -0.31588 -0.31238 -0.31085 -0.00122 0.02537 0.03026 0.04300 0.05575 0.06235 0.07098 0.07303 0.07892 0.09598 0.09992 0.10272 0.10900 0.11353 0.11979 0.12185 0.12562 0.13024 0.13304 0.13988 0.14855 0.15008 0.15175 0.16026 0.16309 0.16610 0.17039 0.17423 0.17764 0.18253 0.18882 0.19380 0.19502 0.19790 0.20141 0.20475 0.20716 0.21678 0.21910 0.22403 0.22611 0.23090 0.23392 0.23752 0.23924 0.24382 0.24751 0.25036 0.25433 0.26225 0.26397 0.26543 0.26798 0.26847 0.27658 0.27687 0.27922 0.28022 0.28106 0.29005 0.29124 0.29339 0.29523 0.29688 0.30088 0.30297 0.30409 0.31266 0.31511 0.32639 0.33632 0.34476 0.35894 0.36195 0.37121 0.38731 0.39389 0.40065 0.42689 0.43913 0.44603 0.45671 0.46079 0.47158 0.47734 0.49862 0.50552 0.51240 0.51577 0.52516 0.52921 0.53613 0.54326 0.54739 0.55440 0.55785 0.56605 0.56854 0.57753 0.58165 0.59543 0.59740 0.60252 0.61545 0.61819 0.62295 0.63208 0.63778 0.64179 0.65104 0.65986 0.66295 0.67071 0.67993 0.68711 0.69090 0.69693 0.73174 0.73881 0.77120 0.93394 0.94650 0.95670 0.96551 0.96929 0.97529 0.98514 0.99538 0.99955 1.00307 1.00650 1.01620 1.02463 1.03319 1.03777 1.04709 1.04952 1.05517 1.05763 1.06375 1.06881 1.07378 1.07495 1.08081 1.08151 1.08831 1.08954 1.09506 1.09922 1.10451 1.11008 1.11515 1.12277 1.12827 1.12898 1.13521 1.14415 1.14885 1.15290 1.16095 1.16849 1.17613 1.19140 1.20859 1.23357 1.25024 1.25445 1.26301 1.27108 1.27877 1.29523 1.29733 1.30166 1.31007 1.31335 1.31977 1.32933 1.33228 1.33462 1.33893 1.34854 1.35519 1.36198 1.36528 1.37351 1.38017 1.39549 1.39990 1.40546 1.40912 1.42091 1.42931 1.43520 1.44563 1.44784 1.45742 1.46784 1.48332 1.48735 1.49771 1.50942 1.51833 1.52830 1.54155 1.55330 1.55777 1.56677 1.57776 1.59053 1.59826 1.59932 1.61134 1.61374 1.62516 1.63703 1.64305 1.65139 1.65647 1.67380 1.68688 1.69234 1.69382 1.70981 1.71348 1.72102 1.74116 1.74574 1.75130 1.76053 1.76467 1.77671 1.78540 1.80148 1.81728 1.82264 1.83039 1.83719 1.85006 1.87168 1.89631 2.02637 2.03013 2.04453 2.05550 2.05913 2.06492 2.06858 2.17186 2.19629 2.20621 2.24706 2.25810 2.29161 2.30677 2.30781 2.33205 2.34312 2.34659 2.36010 2.36786 2.37200 2.37495 2.38614 2.41205 2.42445 2.44085 2.44775 2.45788 2.49236 2.52098 2.55524 2.55566 2.57276 2.58497 2.59279 2.59757 2.64697 2.67898 2.68785 2.69144 2.71320 2.71766 2.72249 2.72939 2.73529 2.75062 2.76134 2.77173 2.77893 2.78419 2.79293 2.79890 2.81730 2.82562 2.83718 2.86089 2.87746 2.89563 2.93605 2.96497 3.06280 3.07211 3.07982 3.08173 3.08411 3.08983 3.09225 3.10047 3.10493 3.10860 3.10978 3.11574 3.12286 3.12725 3.12871 3.13599 3.14066 3.14785 3.15535 3.15723 3.16065 3.16351 3.16924 3.17237 3.17801 3.18388 3.18832 3.19289 3.19734 3.21225 3.30348 3.30876 3.31114 3.31369 3.31762 3.31931 3.32331 3.33340 3.33787 3.35415 3.36003 3.37211 3.38410 3.39474 3.39630 3.67180 3.68851 3.70245 3.71456 3.71963 3.72965 3.73258 3.73707 3.74405 3.74477 3.75767 3.76199 3.76854 3.78611 3.84598 3.91098 3.91511 3.92117 3.92352 3.92611 3.92889 3.93449 3.94193 3.95251 3.95422 3.96700 3.96903 3.97726 3.98577 4.01314 4.99339 5.00917 5.01843 5.02099 5.02589 5.03287 5.03965 5.04733 5.04972 5.05495 5.06417 5.07109 5.08724 5.13092 5.22638 5.38759 5.40121 5.40745 5.41998 5.43458 5.44514 5.44842 5.45435 5.45895 5.46786 5.48771 5.50778 5.52360 5.55179 5.58099 5.65099 5.66681 5.67231 5.67342 5.67539 5.67787 5.67965 5.70102 5.71637 5.73467 5.75356 5.76285 5.78001 5.79743 5.80325 49.87437 49.89603 49.90381 49.90490 49.92049 49.92169 49.92550 49.92804 49.93683 49.94528 49.95441 49.95966 49.96421 49.97455 50.00173 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 -0.747754 0.447346 0.320280 -0.758761 0.345669 -0.690030 0.313467 0.426404 0.366817 -0.792898 0.341619 -0.769456 0.442550 -0.770995 0.390589 0.380515 -0.709619 0.362513 0.355154 -0.759249 0.391328 0.376586 -0.780260 0.352657 0.415344 -0.738332 0.380364 0.367825 -0.819832 0.457584 0.404663 -0.763200 0.358180 0.386276 -0.877147 0.434868 0.438106 -0.736582 0.387518 0.345570 -0.775141 0.384270 0.346607 0.385771 0.382815 -0.00000 -2.19086567e-01 1.23571845e-01 1.69398761e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5569 0.3141 4.3057 4.3529 -87.1555 -99.2794 -111.8613 -11.2223 -10.8932 -10.8201 12.2766 0.1527 -12.4292 -11.2223 -10.8932 -10.8201 -165.5957 6.3630 9.2392 -3.1890 -56.1048 15.9684 70.9797 32.1457 42.4058 6.6214 -2810.0059 -2489.0132 -1139.8279 -80.3208 -183.2877 -354.8262 -98.5811 -34.9383 -74.4125 -804.9722 -777.7301 -700.1081 -41.5448 -106.6980 136.5495 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2296905 5.856E-9 1.023E-5 10.8697057,-0.7131227,-10.156583,-7.3714918,-3.4464561,-10.3513825 C01 [X(H30O15)] -0.3357185 0.2005275 -1.6673166 -0.000000823 -0.000013214 0.000000562 0.000013186 0.000004172 0.000015887 0.000006285 -0.000003747 0.000012952 0.000005316 0.000010104 -0.000025253 -0.000006821 -0.000002628 0.000002492 0.000004295 0.000006318 0.000017443 -0.000007357 0.000002656 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0.000000127 0.000001343 -0.000000172 -0.000006238 0.000009906 0.000001835 0.000004865 -0.000004575 -0.000001182 -0.000002368 -0.000004016 0.000004178 0.000019331 -0.000013787 0.000006894 0.000011922 -0.000002585 -0.000002545 0.000007199 -0.000000857 -0.000012519 -0.000005666 0.000003322 0.000001590 -0.000000559 -0.000010312 -0.000001486 0.000004015 0.000007292 0.000013603 -0.000000375 0.000005339 0.000010779 -0.000004055 -0.000001255 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:1.5974,2.6815,-.277;-1.7346,3.6198,.4451;-.1724,5.2312,.204;3.6988,-.9054,.0934;4.6577,-1.016,.0724;2.7449,.1708,-2.2443;3.0682,1.0796,-2.2884;3.4516,-.5175,-.7796;1.8157,.2555,-1.9491;-2.5542,3.088,.2943;-3.2907,3.7101,.3344;-.2281,4.4257,.7326;.4587,3.8196,.3593;-2.4021,1.0957,-1.6679;-2.4857,1.8436,-1.0416;-2.8442,.3485,-1.2146;-1.8105,-3.1502,-.2297;-1.1739,-2.9313,-.9406;-1.2611,-3.1329,.579;-2.6301,.7423,1.8214;-2.6253,1.5984,1.3462;-3.0074,.1102,1.1755;-3.4807,-1.0168,-.1773;-4.3887,-1.3309,-.2653;-2.9043,-1.8222,-.1926;2.0693,-3.1821,-.036;2.692,-2.4306,.05;1.4947,-2.9383,-.7906;.169,.3022,-1.1573;-.7354,.615,-1.4042;.1174,.1071,-.1906;.1012,-2.8974,1.8131;.2602,-3.376,2.6355;.8856,-3.0608,1.2322;-.0367,-.1509,1.5517;-.0445,-1.1142,1.7353;-.9498,.1775,1.7234;.2207,-2.3373,-1.963;.2044,-1.3688,-1.7851;.306,-2.4357,-2.9191;2.4828,.998,1.7639;2.9886,.3462,1.2369;1.0668,1.997,-.7246;1.5833,.6127,1.8112;1.9971,2.1874,.4733; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF30 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:1.5974,2.6815,-.277;-1.7346,3.6198,.4451;-.1724,5.2312,.204;3.6988,-.9054,.0934;4.6577,-1.016,.0724;2.7449,.1708,-2.2443;3.0682,1.0796,-2.2884;3.4516,-.5175,-.7796;1.8157,.2555,-1.9491;-2.5542,3.088,.2943;-3.2907,3.7101,.3344;-.2281,4.4257,.7326;.4587,3.8196,.3593;-2.4021,1.0957,-1.6679;-2.4857,1.8436,-1.0416;-2.8442,.3485,-1.2146;-1.8105,-3.1502,-.2297;-1.1739,-2.9312,-.9406;-1.2611,-3.1329,.579;-2.6301,.7423,1.8214;-2.6253,1.5984,1.3462;-3.0074,.1102,1.1755;-3.4807,-1.0168,-.1773;-4.3887,-1.3309,-.2653;-2.9043,-1.8222,-.1926;2.0693,-3.1821,-.036;2.692,-2.4306,.05;1.4947,-2.9383,-.7906;.169,.3022,-1.1573;-.7354,.615,-1.4042;.1174,.1071,-.1906;.1012,-2.8974,1.8131;.2602,-3.376,2.6355;.8856,-3.0608,1.2322;-.0367,-.1509,1.5517;-.0445,-1.1142,1.7353;-.9498,.1775,1.7234;.2207,-2.3373,-1.963;.2044,-1.3688,-1.7851;.306,-2.4357,-2.9191;2.4828,.998,1.7639;2.9886,.3462,1.2369;1.0668,1.997,-.7246;1.5833,.6127,1.8112;1.9971,2.1874,.4733; Optimization 15-agua/ CONF30 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/CONF30/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 4 4 4 4 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 42 7 8 9 29 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 45 1.7312 0.9749 0.9833 0.9886 1.7325 0.9651 0.9655 0.9867 1.828 1.8381 0.9656 1.7659 0.9786 1.8278 0.9649 1.827 1.8249 0.9891 0.9791 0.9794 1.7546 1.829 0.9791 0.9778 1.7209 1.8284 1.8531 0.9792 0.9793 1.7754 1.8232 0.9648 0.9905 0.9797 0.9793 1.739 1.8327 0.9883 0.9875 1.7853 1.7681 0.9648 0.9897 1.7908 0.9807 0.9855 1.8096 0.9849 0.9649 0.9789 0.9797 1.821 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 13 13 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 26 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 42 42 44 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 44 45 45 105.801 108.5035 102.6333 105.9302 116.8068 118.3759 99.733 100.7141 111.7223 105.7101 104.4951 99.4107 106.241 116.5433 112.5476 119.8746 118.2025 82.3532 110.3387 104.8403 105.3478 104.3603 101.2023 98.6413 103.3687 104.8521 108.9995 167.0647 165.0243 104.2501 104.2787 97.0582 82.4742 121.2493 113.3083 120.8802 111.2846 106.354 104.4549 108.366 98.3536 169.2433 136.4085 117.7777 78.8063 105.0313 103.0947 99.232 128.7378 99.8341 92.1683 106.725 122.9877 101.7389 109.1785 101.7592 90.098 106.6947 113.2524 131.603 93.7862 101.8777 126.0448 102.6154 122.6132 106.2989 103.8023 101.0199 92.6498 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 10 4 6 1 10 14 10 20 17 4 14 29 26 32 20 29 4 35 1 10 4 6 1 10 14 10 20 17 4 14 29 26 32 20 29 4 35 1 2 8 9 13 15 16 21 22 25 27 30 31 34 36 37 39 42 44 45 2 8 9 13 15 16 21 22 25 27 30 31 34 36 37 39 42 44 45 12 6 29 12 14 23 20 23 23 26 29 35 32 35 35 38 41 41 41 12 6 29 12 14 23 20 23 23 26 29 35 32 35 35 38 41 41 41 4 2 1 14 1 4 4 4 1 10 3 1 1 4 3 4 14 1 6 4 2 1 14 1 4 4 4 1 10 3 1 1 4 3 4 14 1 6 -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 -2 175.3396 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.5089 178.7423 177.3188 177.2845 173.2363 175.9976 172.404 176.1109 173.8822 180.6568 178.412 173.383 172.0326 179.0303 175.7687 171.1257 173.1112 174.183 181.3646 185.5966 189.1679 177.9658 172.7558 174.8405 185.2052 184.3966 179.7074 176.1165 173.4746 176.7072 170.1871 174.3833 186.9694 170.4992 178.9955 189.1494 190.8853 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 43 43 45 45 13 13 43 43 5 5 27 27 42 42 5 5 8 8 42 42 5 5 8 8 27 27 7 7 7 8 8 8 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 34 27 27 27 28 28 28 26 26 26 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 12 12 12 12 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 29 29 29 29 29 29 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 28 28 32 32 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 2 3 2 3 42 44 42 44 7 9 7 9 7 9 28 34 28 34 28 34 44 45 44 45 44 45 30 31 39 30 31 39 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 9 31 39 9 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 38 38 19 33 36 19 33 36 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 42 45 42 45 42 45 7.9676 -108.3589 -100.9883 142.6852 171.5488 67.724 62.845 -40.9798 -67.896 -175.1129 169.7222 62.5052 56.7178 -50.4991 -126.28 131.4932 -13.3018 -115.5286 91.2998 -10.9271 -158.5994 107.4111 86.6643 -7.3252 -17.0719 -111.0614 69.6306 -98.5874 166.4383 177.1947 8.9767 -85.9976 -47.3667 -160.2273 90.6442 -22.2165 -178.6245 68.5148 135.5982 35.0606 -91.7521 167.7103 25.3128 -75.2248 -140.0206 -40.2256 93.6561 -166.5489 -25.242 74.553 -22.7193 98.0204 -131.7988 79.7235 -159.5367 -29.356 -111.8905 57.7832 160.0467 142.1058 -48.2206 54.043 -25.1133 89.0422 11.6396 -99.4896 -9.9639 -99.4758 126.093 99.4832 9.9713 -124.4599 47.7564 -55.9881 -176.5024 -156.1087 -35.2114 67.0984 21.9208 -99.2746 133.2852 -83.291 155.5136 28.0733 -48.6983 -161.4656 48.7163 57.2755 -55.4917 154.6901 -90.4067 21.1072 129.564 -94.6374 36.8592 22.7585 158.5571 -69.9463 -46.0925 56.9802 175.9684 -82.5427 165.0366 32.4555 107.2616 -5.1591 -137.7402 0.7782 -111.6425 115.7764 164.931 69.9826 -60.5735 -59.4423 -154.3906 75.0533 47.6543 -47.2941 -177.8502 -53.3702 55.1685 -148.8295 164.5366 -86.9247 69.0773 46.8112 155.3499 -48.6481 -61.6365 39.286 47.6965 148.6189 -164.3906 -63.4681 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00021 0.00026 0.00043 0.00069 0.00082 0.00097 0.00102 0.00116 0.00129 0.00140 0.00151 0.00163 0.00172 0.00193 0.00205 0.00251 0.00289 0.00299 0.00318 0.00333 0.00346 0.00369 0.00393 0.00429 0.00433 0.00475 0.00513 0.00531 0.00559 0.00566 0.00610 0.00622 0.00630 0.00666 0.00679 0.00727 0.00758 0.00775 0.00786 0.00845 0.00855 0.00893 0.00912 0.00930 0.00959 0.00965 0.00991 0.01020 0.01036 0.01042 0.01071 0.01095 0.01118 0.01126 0.01179 0.01201 0.01223 0.01246 0.01252 0.01289 0.01293 0.01328 0.01363 0.01395 0.01437 0.01448 0.01481 0.01551 0.01569 0.01606 0.01623 0.01678 0.01735 0.01759 0.01781 0.01824 0.01883 0.01936 0.02014 0.02068 0.02654 0.03460 0.03686 0.03763 0.04151 0.04193 0.04351 0.04406 0.04527 0.04605 0.04718 0.04899 0.05228 0.05336 0.05641 0.06191 0.08027 0.08483 0.32010 0.34198 0.35392 0.36833 0.38682 0.39320 0.40348 0.41350 0.42039 0.42458 0.43261 0.43992 0.44109 0.44418 0.44631 0.45122 0.45410 0.45549 0.45696 0.46249 0.46957 0.47204 0.47563 0.52498 0.52619 0.52679 0.52740 0.52762 0.52793 0.52802 Angle between quadratic step and forces= 79.41 degrees. 1 2 3 0.00091793 0.00000176 0.00000000 0.00000225 0.00000116 0.00000116 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 3.27146 1.84224 1.85809 1.86812 3.27403 1.82371 1.82450 1.86468 3.45447 3.47356 1.82473 3.33715 1.84928 3.45408 1.82345 3.45253 3.44863 1.86904 1.85026 1.85076 3.31566 3.45640 1.85015 1.84784 3.25206 3.45512 3.50194 1.85046 1.85059 3.35503 3.44542 1.82314 1.87181 1.85136 1.85059 3.28616 3.46327 1.86754 1.86608 3.37381 3.34114 1.82320 1.87032 3.38411 1.85323 1.86224 3.41961 1.86119 1.82346 1.84982 1.85135 3.44126 1.84658 1.89374 1.79129 1.84883 2.03866 2.06605 1.74067 1.75779 1.94992 1.84499 1.82378 1.73504 1.85426 2.03406 1.96433 2.09221 2.06302 1.43733 1.92577 1.82981 1.83867 1.82143 1.76631 1.72162 1.80412 1.83001 1.90240 2.91583 2.88022 1.81951 1.82001 1.69399 1.43945 2.11620 1.97760 2.10976 1.94228 1.85623 1.82308 1.89134 1.71659 2.95385 2.38078 2.05561 1.37543 1.83314 1.79934 1.73192 2.24690 1.74243 1.60864 1.86270 2.14654 1.77568 1.90552 1.77603 1.57251 1.86217 1.97663 2.29691 1.63688 1.77810 2.19990 1.79098 2.14000 1.85527 1.81169 1.76313 1.61704 3.06025 3.01085 3.11964 3.09480 3.09420 3.02354 3.07174 3.00902 3.07372 3.03482 3.15306 3.11388 3.02610 3.00253 3.12467 3.06774 2.98671 3.02136 3.04007 3.16541 3.23927 3.30160 3.10609 3.01516 3.05154 3.23244 3.21833 3.13649 3.07381 3.02770 3.08412 2.97032 3.04356 3.26323 2.97577 3.12406 3.30128 3.33158 0.13906 -1.89122 -1.76258 2.49033 2.99409 1.18201 1.09685 -0.71523 -1.18501 -3.05630 2.96221 1.09092 0.98991 -0.88138 -2.20400 2.29499 -0.23216 -2.01635 1.59348 -0.19071 -2.76808 1.87468 1.51258 -0.12785 -0.29796 -1.93839 1.21528 -1.72068 2.90490 3.09263 0.15667 -1.50094 -0.82670 -2.79649 1.58204 -0.38775 -3.11759 1.19581 2.36664 0.61192 -1.60138 2.92710 0.44179 -1.31292 -2.44382 -0.70207 1.63461 -2.90683 -0.44056 1.30119 -0.39653 1.71078 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Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.004826 0.000919 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.168603e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1455.6676435714 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) -0.0495228899 PCM SMD-Coulomb. 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7.808117 8.710118 2.802673 3.376908 4.071175 4.922695 3.092496 3.942167 7.797422 8.738949 7.984130 7.195442 6.399632 6.856858 6.164122 3.884734 3.376302 3.387042 6.398048 6.841219 6.170885 5.959099 6.721967 5.158529 0.000000 5.238203 7.507212 8.181189 1.828027 2.421933 3.468987 4.234552 2.219287 3.461091 7.618214 8.577996 7.483389 6.644471 6.429250 6.802118 6.322323 4.568164 4.022042 4.049636 6.444350 6.796020 6.340773 6.336596 7.172468 5.634469 0.979700 0.000000 5.644153 7.413795 8.396992 3.125970 3.800552 3.652693 4.567536 3.112802 3.412470 7.340802 8.268473 7.714667 6.932916 5.676934 6.226823 5.459782 3.359190 2.672865 3.083578 6.114242 6.490154 5.781749 5.368758 6.121638 4.577669 0.979289 1.548480 0.000000 2.911476 4.147038 5.124964 3.934717 4.837140 2.798958 3.207734 3.404460 1.827819 4.157363 5.080216 4.553286 3.841410 2.738735 3.071926 3.014049 4.086297 3.507884 4.106009 4.111113 3.969283 3.945676 4.002547 4.922861 3.858581 4.124121 3.910394 3.520315 0.000000 3.314069 3.667061 4.920668 4.920985 5.824527 3.607649 3.932545 4.382189 2.633282 3.508414 4.374052 4.398229 3.847764 1.754572 2.169029 2.134030 4.088091 3.603216 4.272729 3.743140 3.479007 3.474521 3.421297 4.293049 3.480287 4.914854 4.810108 4.239770 0.988259 0.000000 2.970737 4.021550 5.147409 3.732573 4.684496 3.335440 3.748833 3.442969 2.449165 4.032146 4.987220 4.429586 3.768475 3.083412 3.242786 3.142888 3.785360 3.385529 3.604215 3.464190 3.479627 3.410419 3.769614 4.730569 3.585130 3.827887 3.623049 3.395845 0.987485 1.567791 0.000000 6.142551 6.907600 8.290811 4.457301 5.227936 5.732773 6.437522 4.859099 5.199384 6.721788 7.573000 7.409629 6.881817 5.859004 6.108819 5.327064 2.809154 3.034734 1.853145 4.550491 5.278582 4.372088 4.508638 5.189638 3.769811 2.715447 3.168331 2.953491 4.366296 4.836056 3.611383 0.000000 6.853092 7.597295 8.954548 4.938627 5.610503 6.524267 7.209920 5.478986 6.051935 7.428723 8.253344 8.045256 7.549731 6.753025 6.950211 6.191332 3.542327 3.878519 2.569545 5.096759 5.893490 4.996236 5.241355 5.848865 4.519549 3.232285 3.673174 3.668038 5.284203 5.765322 4.487759 0.964794 0.000000 5.979866 7.219160 8.422272 3.722378 4.444641 5.097620 5.856729 4.135183 4.688612 7.107782 8.005871 7.585365 6.948761 6.041207 6.370982 5.614441 3.068248 2.996554 2.245047 5.212629 5.835075 5.021411 5.022907 5.749231 4.234122 1.738961 2.248865 2.116083 4.187226 4.805201 3.556773 0.989733 1.568436 0.000000 3.746579 4.280846 5.549911 4.080372 4.997365 4.716983 5.089306 4.211585 3.981441 4.290625 5.194043 4.653208 4.175193 4.185109 4.086681 3.972887 3.913585 3.903250 3.367156 2.756172 3.130982 3.005831 3.949767 4.861475 3.749556 4.017976 3.859755 3.949884 2.754299 3.132457 1.768057 2.762335 3.415321 3.069315 0.000000 4.599192 5.189596 6.528807 4.092824 4.988510 5.026788 5.540026 4.347789 4.348652 5.102324 5.981192 5.632870 5.146777 4.692935 4.734887 4.321982 3.335487 3.426015 2.625300 3.184246 3.764312 3.254444 3.933826 4.787622 3.520859 3.446983 3.472925 3.475188 3.227783 3.650199 2.286263 1.790793 2.453395 2.215336 0.980689 0.000000 4.093942 3.754962 5.334171 5.043688 5.966078 5.421544 5.749188 5.110818 4.597955 3.617693 4.459701 4.421536 4.136444 3.801734 3.574923 3.499912 3.953338 4.100118 3.516359 1.775403 2.229014 2.130340 3.382913 4.249190 3.389606 4.847364 4.781708 4.690854 3.092807 3.165338 2.192560 3.250708 3.863071 3.754567 0.985455 1.577380 0.000000 5.470546 6.716374 7.882489 4.286736 5.057221 3.569512 4.459787 3.892441 3.044172 6.498452 7.360681 7.294225 6.584672 4.330300 5.064952 4.143376 2.791202 1.828372 3.048005 5.650921 5.877089 5.124601 4.316609 5.014122 3.628423 2.800735 3.188749 1.832683 2.760227 3.153182 3.021178 3.819240 4.714530 3.342847 4.147294 3.904320 4.613422 0.000000 4.540890 5.798228 6.903517 3.994237 4.837986 3.005852 3.801215 3.504289 2.293774 5.638862 6.519447 6.332552 5.619835 3.589007 4.255447 3.545221 3.106876 2.248167 3.293736 5.049552 5.159072 4.611782 4.035988 4.838144 3.522198 3.134494 3.268493 2.262126 1.785344 2.227911 2.174456 3.910751 4.855302 3.525753 3.560287 3.538334 4.004052 0.984902 0.000000 5.902032 7.221538 8.292403 4.788284 5.468221 3.632793 4.514925 4.260488 3.234568 7.001266 7.828926 7.790879 7.063979 4.622703 5.443406 4.536620 3.496151 2.519977 3.895988 6.418150 6.561910 5.850325 4.885712 5.504841 4.256351 3.460999 3.809013 2.489188 3.258608 3.561717 3.734450 4.759062 5.633855 4.237909 5.032488 4.851035 5.473407 0.964935 1.560310 0.000000 2.789839 5.138054 5.234810 2.809261 3.412797 4.100959 4.095161 3.115183 3.844733 5.647931 6.537022 4.490146 3.745902 5.970643 5.768164 6.137531 6.293982 6.010337 5.699508 5.119633 5.160146 5.592552 6.587158 7.533792 6.387621 4.569826 3.838773 4.795398 3.790898 4.532091 3.195079 4.565970 4.983150 4.394034 2.777139 3.293808 3.529549 5.489151 4.836059 6.201479 0.000000 3.111375 5.800996 5.909427 1.838129 2.449027 3.494107 3.601697 2.242046 3.396210 6.255242 7.180510 5.219466 4.385795 6.169178 6.115673 6.326976 6.116148 5.727964 5.531421 5.662873 5.752807 6.000936 6.760869 7.713170 6.439831 3.861924 3.034410 4.138919 3.699221 4.573343 3.215360 4.380621 4.822398 4.003808 3.081915 3.403027 3.971900 5.010207 4.452563 5.675182 0.978882 0.000000 0.974869 3.442318 3.585789 4.002569 4.754724 2.908696 2.700546 3.466015 2.256832 3.916655 4.800447 3.114206 2.206005 3.706171 3.569974 4.272424 5.917635 5.418077 5.782264 4.660903 4.251867 4.875464 5.482979 6.406906 5.535299 5.319982 4.779662 4.954277 1.966208 2.370622 2.181326 5.597071 6.388333 5.426209 3.318536 4.118942 3.656536 4.586552 3.632789 5.004363 3.032377 3.204002 0.000000 2.939502 4.681591 5.195760 3.119416 3.889463 4.241607 4.385184 3.388231 3.784317 5.054391 5.960783 4.356964 3.695580 5.312301 5.119590 5.369106 5.462841 5.266293 4.861896 4.215413 4.347371 4.661658 5.679194 6.614643 5.484717 4.248372 3.686818 4.403053 3.302796 3.964206 2.532105 3.810133 4.282539 3.783762 1.809582 2.374348 2.571722 4.980340 4.331360 5.770579 0.979691 1.541294 2.934818 0.000000 0.983260 3.997322 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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:-1.1979,-2.8861,.3381;-3.9702,-.7385,-.1164;-4.3302,-2.9546,.1171;2.8929,-2.4581,-.3697;3.5467,-3.1671,-.4158;1.6619,-2.3643,2.0815;1.1237,-3.1624,2.1571;2.5085,-2.5028,.538;1.0235,-1.6593,1.8512;-4.0106,.2342,.0553;-4.9473,.4621,.0977;-3.7585,-2.4249,-.4521;-2.8361,-2.6279,-.1585;-2.153,1.2534,1.8865;-2.8567,.8903,1.3107;-1.8489,2.0591,1.42;1.4927,3.3073,.1728;1.7496,2.652,.8532;1.7336,2.8678,-.6668;-2.2942,1.7067,-1.5958;-2.9409,1.1892,-1.0736;-1.9528,2.3731,-.9646;-1.2101,3.3968,.3486;-1.483,4.3134,.4759;-.2219,3.4068,.2812;3.7801,.1985,-.2679;3.5334,-.7461,-.3501;3.3096,.5051,.5343;-.0472,-.3442,1.1693;-.8094,.1967,1.4906;-.0014,-.1706,.1983;2.2406,1.6508,-1.9692;2.6505,1.8194,-2.8262;2.8814,1.1042,-1.4495;-.0298,.1363,-1.5427;.7258,.7145,-1.7803;-.8447,.6824,-1.637;2.1757,1.1582,1.8176;1.3715,.6027,1.6968;2.385,1.1307,2.7591;.5067,-2.5714,-1.8479;1.3725,-2.604,-1.3923;-.9209,-2.0617,.7784;.2848,-1.6172,-1.8601;-.6281,-2.904,-.4631; 0.3135007 0.2628619 0.1931194 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.09D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22969052017 -1147.22969052 1 1.143315865231e+03 -5.623059799327e+03 1.876881306742e+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= 770000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.66D+01 1.39D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 2.02D+00 1.53D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.13D-02 1.02D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.77D-05 5.94D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.05D-07 1.81D-05. 74 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.12D-10 5.77D-07. 4 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 8.86D-14 1.82D-08. 1 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 3.03D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 754 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.731 -1.101 170.471 -1.114 0.094 163.668 160.326 -0.883 158.116 -1.534 -0.089 151.849 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17483.300S Thu Jul 18 12:51:57 2024 -19.13035 -19.12967 -19.12785 -19.12780 -19.12735 -19.12651 -19.12212 -19.12107 -19.11611 -19.11606 -19.11569 -19.11412 -19.11362 -19.11185 -19.11054 -1.03032 -1.02387 -1.02262 -1.01897 -1.01735 -1.01506 -1.01176 -1.01049 -1.00520 -1.00088 -0.99908 -0.99449 -0.99307 -0.99202 -0.98669 -0.54526 -0.54336 -0.53989 -0.53879 -0.53664 -0.53367 -0.52982 -0.52915 -0.52870 -0.52763 -0.52333 -0.52196 -0.52112 -0.51916 -0.51699 -0.44750 -0.43804 -0.43441 -0.43175 -0.42237 -0.40986 -0.40422 -0.39919 -0.39618 -0.39349 -0.38720 -0.38467 -0.37791 -0.37265 -0.36103 -0.33033 -0.32992 -0.32908 -0.32813 -0.32605 -0.32548 -0.32416 -0.32171 -0.32085 -0.31809 -0.31698 -0.31693 -0.31588 -0.31238 -0.31085 -0.00122 0.02537 0.03026 0.04300 0.05575 0.06235 0.07098 0.07303 0.07892 0.09598 0.09992 0.10272 0.10900 0.11353 0.11979 0.12185 0.12562 0.13024 0.13304 0.13988 0.14855 0.15008 0.15175 0.16026 0.16309 0.16610 0.17039 0.17423 0.17764 0.18253 0.18882 0.19380 0.19502 0.19790 0.20141 0.20475 0.20716 0.21678 0.21910 0.22403 0.22611 0.23090 0.23392 0.23752 0.23924 0.24382 0.24751 0.25036 0.25433 0.26225 0.26397 0.26543 0.26798 0.26847 0.27658 0.27687 0.27922 0.28022 0.28106 0.29005 0.29124 0.29339 0.29523 0.29688 0.30088 0.30297 0.30409 0.31266 0.31511 0.32639 0.33632 0.34476 0.35894 0.36195 0.37121 0.38731 0.39389 0.40065 0.42689 0.43913 0.44603 0.45671 0.46079 0.47158 0.47734 0.49862 0.50552 0.51240 0.51577 0.52516 0.52921 0.53613 0.54326 0.54739 0.55440 0.55785 0.56605 0.56854 0.57753 0.58165 0.59543 0.59740 0.60252 0.61545 0.61819 0.62295 0.63208 0.63778 0.64179 0.65104 0.65986 0.66295 0.67071 0.67993 0.68711 0.69090 0.69693 0.73174 0.73881 0.77120 0.93394 0.94650 0.95669 0.96551 0.96929 0.97529 0.98514 0.99538 0.99955 1.00307 1.00650 1.01620 1.02463 1.03319 1.03777 1.04709 1.04952 1.05517 1.05763 1.06375 1.06881 1.07378 1.07495 1.08081 1.08151 1.08831 1.08954 1.09506 1.09922 1.10451 1.11008 1.11515 1.12277 1.12827 1.12898 1.13521 1.14415 1.14885 1.15290 1.16095 1.16849 1.17613 1.19140 1.20859 1.23357 1.25024 1.25445 1.26301 1.27108 1.27877 1.29523 1.29733 1.30166 1.31007 1.31335 1.31977 1.32933 1.33228 1.33462 1.33893 1.34854 1.35519 1.36198 1.36528 1.37351 1.38017 1.39549 1.39990 1.40546 1.40912 1.42091 1.42931 1.43520 1.44563 1.44784 1.45742 1.46784 1.48332 1.48735 1.49771 1.50942 1.51833 1.52830 1.54155 1.55330 1.55777 1.56677 1.57776 1.59053 1.59826 1.59932 1.61134 1.61374 1.62516 1.63703 1.64305 1.65139 1.65647 1.67380 1.68688 1.69234 1.69382 1.70981 1.71348 1.72102 1.74116 1.74574 1.75130 1.76053 1.76467 1.77671 1.78540 1.80148 1.81728 1.82264 1.83039 1.83719 1.85006 1.87168 1.89631 2.02637 2.03013 2.04453 2.05550 2.05913 2.06492 2.06858 2.17186 2.19629 2.20621 2.24706 2.25810 2.29161 2.30677 2.30781 2.33205 2.34312 2.34659 2.36010 2.36786 2.37200 2.37495 2.38614 2.41205 2.42445 2.44085 2.44775 2.45788 2.49236 2.52098 2.55524 2.55566 2.57276 2.58497 2.59279 2.59757 2.64697 2.67898 2.68785 2.69144 2.71320 2.71766 2.72249 2.72939 2.73529 2.75062 2.76134 2.77173 2.77893 2.78419 2.79293 2.79890 2.81730 2.82562 2.83718 2.86089 2.87746 2.89563 2.93605 2.96497 3.06280 3.07211 3.07982 3.08173 3.08411 3.08983 3.09225 3.10047 3.10493 3.10860 3.10978 3.11574 3.12286 3.12725 3.12871 3.13599 3.14066 3.14785 3.15535 3.15723 3.16065 3.16351 3.16924 3.17237 3.17801 3.18388 3.18832 3.19289 3.19734 3.21225 3.30348 3.30876 3.31114 3.31369 3.31762 3.31931 3.32331 3.33340 3.33787 3.35415 3.36003 3.37211 3.38410 3.39474 3.39630 3.67180 3.68851 3.70245 3.71456 3.71963 3.72965 3.73258 3.73707 3.74405 3.74477 3.75767 3.76199 3.76854 3.78611 3.84598 3.91098 3.91511 3.92117 3.92352 3.92611 3.92889 3.93449 3.94193 3.95251 3.95422 3.96700 3.96903 3.97726 3.98577 4.01314 4.99339 5.00917 5.01843 5.02099 5.02589 5.03287 5.03965 5.04733 5.04972 5.05495 5.06417 5.07109 5.08724 5.13092 5.22638 5.38759 5.40121 5.40745 5.41998 5.43458 5.44514 5.44842 5.45435 5.45895 5.46786 5.48771 5.50778 5.52360 5.55179 5.58099 5.65099 5.66681 5.67231 5.67342 5.67539 5.67787 5.67965 5.70102 5.71637 5.73467 5.75356 5.76285 5.78001 5.79743 5.80325 49.87437 49.89603 49.90380 49.90490 49.92049 49.92169 49.92550 49.92804 49.93683 49.94528 49.95441 49.95966 49.96421 49.97455 50.00173 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 -0.747755 0.447347 0.320280 -0.758760 0.345669 -0.690031 0.313467 0.426404 0.366818 -0.792899 0.341619 -0.769456 0.442550 -0.770996 0.390589 0.380516 -0.709619 0.362514 0.355154 -0.759249 0.391328 0.376586 -0.780260 0.352657 0.415344 -0.738332 0.380365 0.367825 -0.819831 0.457583 0.404663 -0.763199 0.358180 0.386275 -0.877147 0.434869 0.438106 -0.736582 0.387518 0.345570 -0.775142 0.384270 0.346607 0.385771 0.382815 -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 -0.018332 0.013313 -0.009746 -0.003933 -0.006626 0.000109 0.008049 0.008665 -0.012259 0.009857 0.042416 -0.018744 -0.004173 -0.003495 -0.005101 0.00000 -2.19087387e-01 1.23572229e-01 1.69398687e+00 1.73731170e+02 -1.10113512e+00 1.70471135e+02 -1.11410556e+00 9.37754068e-02 1.63667948e+02 -12.5347 -7.1717 -4.8763 0.0005 0.0007 0.0009 26.5069 34.6324 42.7499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4224 34.5026 42.7016 43.7041 49.3444 51.3188 55.0465 60.8923 62.0724 66.7098 69.5155 72.7234 76.4595 80.6149 83.6617 92.9498 127.1708 144.5883 151.1274 166.7423 175.0026 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF30/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/ CONF30 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 1455.6676435714 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) -0.0495228899 PCM SMD-Coulomb. 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3.747566 3.550394 4.183358 3.465625 3.162478 3.316855 3.103661 4.643041 5.504502 3.166825 2.245934 5.012933 4.744363 5.446860 6.594108 6.185034 6.239570 5.031645 4.740817 5.463831 6.379404 7.328167 6.367420 5.394021 4.689103 5.303031 3.091081 3.669301 2.881214 5.589651 6.216422 5.418030 3.281279 4.081821 3.779836 5.437279 4.578219 5.978327 1.821038 2.226179 1.528548 2.107351 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:-1.1979,-2.8861,.3381;-3.9702,-.7385,-.1164;-4.3302,-2.9546,.1171;2.8929,-2.4581,-.3697;3.5467,-3.1671,-.4158;1.6619,-2.3643,2.0815;1.1237,-3.1624,2.1571;2.5085,-2.5028,.538;1.0235,-1.6593,1.8512;-4.0106,.2342,.0553;-4.9473,.4621,.0977;-3.7585,-2.4249,-.4521;-2.8361,-2.6279,-.1585;-2.153,1.2534,1.8865;-2.8567,.8903,1.3107;-1.8489,2.0591,1.42;1.4927,3.3073,.1728;1.7496,2.652,.8532;1.7336,2.8678,-.6668;-2.2942,1.7067,-1.5958;-2.9409,1.1892,-1.0736;-1.9528,2.3731,-.9646;-1.2101,3.3968,.3486;-1.483,4.3134,.4759;-.2219,3.4068,.2812;3.7801,.1985,-.2679;3.5334,-.7461,-.3501;3.3096,.5051,.5343;-.0472,-.3442,1.1693;-.8094,.1967,1.4906;-.0014,-.1706,.1983;2.2406,1.6508,-1.9692;2.6505,1.8194,-2.8262;2.8814,1.1042,-1.4495;-.0298,.1363,-1.5427;.7258,.7145,-1.7803;-.8447,.6824,-1.637;2.1757,1.1582,1.8176;1.3715,.6027,1.6968;2.385,1.1307,2.7591;.5067,-2.5714,-1.8479;1.3725,-2.604,-1.3923;-.9209,-2.0617,.7784;.2848,-1.6172,-1.8601;-.6281,-2.904,-.4631; 0.3135007 0.2628619 0.1931194 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.09D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22969052019 -1147.22969052 1 1.143315814126e+03 -5.623059782670e+03 1.876881341190e+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. PT228.400S Thu Jul 18 12:52:13 2024 -19.13035 -19.12967 -19.12785 -19.12779 -19.12735 -19.12651 -19.12212 -19.12107 -19.11611 -19.11606 -19.11569 -19.11412 -19.11362 -19.11185 -19.11054 -1.03032 -1.02387 -1.02262 -1.01897 -1.01735 -1.01506 -1.01176 -1.01049 -1.00520 -1.00088 -0.99908 -0.99449 -0.99307 -0.99202 -0.98669 -0.54526 -0.54336 -0.53989 -0.53879 -0.53664 -0.53367 -0.52982 -0.52915 -0.52870 -0.52763 -0.52333 -0.52196 -0.52112 -0.51916 -0.51699 -0.44750 -0.43804 -0.43441 -0.43175 -0.42237 -0.40986 -0.40422 -0.39919 -0.39618 -0.39349 -0.38720 -0.38467 -0.37791 -0.37265 -0.36103 -0.33033 -0.32992 -0.32908 -0.32813 -0.32605 -0.32548 -0.32416 -0.32171 -0.32085 -0.31809 -0.31698 -0.31693 -0.31588 -0.31238 -0.31085 -0.00122 0.02537 0.03026 0.04300 0.05575 0.06235 0.07098 0.07303 0.07892 0.09598 0.09992 0.10272 0.10900 0.11353 0.11979 0.12185 0.12562 0.13024 0.13304 0.13988 0.14855 0.15008 0.15175 0.16026 0.16309 0.16610 0.17039 0.17423 0.17764 0.18253 0.18882 0.19380 0.19502 0.19790 0.20141 0.20475 0.20716 0.21678 0.21910 0.22403 0.22611 0.23090 0.23392 0.23752 0.23924 0.24382 0.24751 0.25036 0.25433 0.26225 0.26397 0.26543 0.26798 0.26847 0.27658 0.27687 0.27922 0.28022 0.28106 0.29005 0.29124 0.29339 0.29523 0.29688 0.30088 0.30297 0.30409 0.31266 0.31511 0.32639 0.33632 0.34476 0.35894 0.36195 0.37121 0.38731 0.39389 0.40065 0.42689 0.43913 0.44603 0.45671 0.46079 0.47158 0.47734 0.49862 0.50552 0.51240 0.51577 0.52516 0.52921 0.53613 0.54326 0.54739 0.55440 0.55785 0.56605 0.56854 0.57753 0.58165 0.59543 0.59740 0.60252 0.61545 0.61819 0.62295 0.63208 0.63778 0.64179 0.65104 0.65986 0.66295 0.67071 0.67993 0.68711 0.69090 0.69693 0.73174 0.73881 0.77120 0.93394 0.94650 0.95670 0.96551 0.96929 0.97529 0.98514 0.99538 0.99955 1.00307 1.00650 1.01620 1.02463 1.03319 1.03777 1.04709 1.04952 1.05517 1.05763 1.06375 1.06881 1.07378 1.07495 1.08081 1.08151 1.08831 1.08954 1.09506 1.09922 1.10451 1.11008 1.11515 1.12277 1.12827 1.12898 1.13521 1.14415 1.14885 1.15290 1.16095 1.16849 1.17613 1.19140 1.20859 1.23357 1.25024 1.25445 1.26301 1.27108 1.27877 1.29523 1.29733 1.30166 1.31007 1.31335 1.31977 1.32933 1.33228 1.33462 1.33893 1.34854 1.35519 1.36198 1.36528 1.37351 1.38017 1.39549 1.39990 1.40546 1.40912 1.42091 1.42931 1.43520 1.44563 1.44784 1.45742 1.46784 1.48332 1.48735 1.49771 1.50942 1.51833 1.52830 1.54155 1.55330 1.55777 1.56677 1.57776 1.59053 1.59826 1.59932 1.61135 1.61374 1.62516 1.63703 1.64305 1.65139 1.65647 1.67380 1.68688 1.69234 1.69382 1.70981 1.71348 1.72102 1.74116 1.74574 1.75130 1.76053 1.76467 1.77671 1.78540 1.80148 1.81728 1.82264 1.83039 1.83719 1.85006 1.87168 1.89631 2.02637 2.03013 2.04453 2.05550 2.05913 2.06492 2.06858 2.17186 2.19629 2.20621 2.24706 2.25810 2.29161 2.30677 2.30781 2.33205 2.34312 2.34659 2.36010 2.36786 2.37200 2.37495 2.38614 2.41205 2.42445 2.44085 2.44775 2.45788 2.49236 2.52098 2.55524 2.55566 2.57276 2.58497 2.59279 2.59757 2.64697 2.67898 2.68785 2.69144 2.71320 2.71766 2.72249 2.72939 2.73529 2.75062 2.76134 2.77173 2.77893 2.78419 2.79293 2.79890 2.81730 2.82562 2.83718 2.86089 2.87746 2.89563 2.93605 2.96497 3.06280 3.07211 3.07982 3.08173 3.08411 3.08983 3.09225 3.10047 3.10493 3.10860 3.10978 3.11574 3.12286 3.12725 3.12871 3.13599 3.14066 3.14785 3.15535 3.15723 3.16065 3.16351 3.16924 3.17237 3.17801 3.18388 3.18832 3.19289 3.19734 3.21225 3.30348 3.30876 3.31114 3.31369 3.31762 3.31931 3.32331 3.33340 3.33787 3.35415 3.36003 3.37211 3.38410 3.39474 3.39630 3.67180 3.68851 3.70245 3.71456 3.71963 3.72965 3.73258 3.73707 3.74405 3.74477 3.75767 3.76199 3.76854 3.78611 3.84598 3.91098 3.91511 3.92117 3.92352 3.92611 3.92889 3.93449 3.94193 3.95251 3.95422 3.96700 3.96903 3.97726 3.98577 4.01314 4.99339 5.00917 5.01843 5.02099 5.02589 5.03287 5.03965 5.04733 5.04972 5.05495 5.06417 5.07109 5.08724 5.13092 5.22638 5.38759 5.40121 5.40745 5.41998 5.43458 5.44514 5.44842 5.45435 5.45895 5.46786 5.48771 5.50778 5.52360 5.55179 5.58099 5.65099 5.66681 5.67231 5.67342 5.67539 5.67787 5.67965 5.70102 5.71637 5.73467 5.75356 5.76285 5.78001 5.79743 5.80325 49.87437 49.89603 49.90381 49.90490 49.92049 49.92169 49.92550 49.92804 49.93683 49.94528 49.95441 49.95966 49.96421 49.97455 50.00173 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 -0.747753 0.447346 0.320280 -0.758761 0.345670 -0.690030 0.313467 0.426404 0.366817 -0.792898 0.341619 -0.769456 0.442550 -0.770995 0.390588 0.380515 -0.709618 0.362513 0.355154 -0.759249 0.391328 0.376586 -0.780260 0.352657 0.415344 -0.738331 0.380364 0.367824 -0.819832 0.457584 0.404664 -0.763200 0.358180 0.386276 -0.877146 0.434868 0.438106 -0.736581 0.387517 0.345569 -0.775141 0.384270 0.346607 0.385771 0.382815 -0.00000 -0.5569 0.3141 4.3057 4.3529 -87.1555 -99.2794 -111.8613 -11.2223 -10.8932 -10.8201 12.2766 0.1527 -12.4292 -11.2223 -10.8932 -10.8201 -165.5956 6.3630 9.2392 -3.1890 -56.1048 15.9684 70.9797 32.1457 42.4058 6.6214 -2810.0064 -2489.0134 -1139.8281 -80.3208 -183.2877 -354.8262 -98.5811 -34.9383 -74.4125 -804.9723 -777.7302 -700.1082 -41.5449 -106.6980 136.5495 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2296905 RMSD=6.247e-09 Dipole=-0.335718,0.2005271,-1.6673176 Quadrupole=10.8697059,-0.7131208,-10.1565851,-7.3714909,-3.4464546,-10.351383 PG=C01 [X(H30O15)] 0 1.5974376749 2.6815091456 -0.2769933772 0 -1.734609212 3.6198101221 0.4450859598 0 -0.1723690491 5.2312196163 0.2040434778 0 3.6987574329 -0.9054476124 0.0934239249 0 4.6576661958 -1.0159668724 0.0723730438 0 2.7448932537 0.1707877561 -2.2442513548 0 3.0682279696 1.0795775078 -2.2884191391 0 3.4516165165 -0.5175281973 -0.779563195 0 1.8157322227 0.2554629287 -1.9490519549 0 -2.5541991981 3.088020476 0.2942913953 0 -3.2907282585 3.7101190511 0.3343546032 0 -0.2280729837 4.4256693825 0.7325661608 0 0.458656492 3.8196404338 0.3592639585 0 -2.402072782 1.0956686086 -1.6679363616 0 -2.4857252255 1.8435790537 -1.0415983394 0 -2.8441787301 0.3485485303 -1.2145665824 0 -1.8104894731 -3.1502482813 -0.2297008709 0 -1.173904017 -2.9312500924 -0.9405822956 0 -1.2610901374 -3.1328801592 0.5790120912 0 -2.6301352637 0.7422690522 1.8214118915 0 -2.6252586029 1.5984210836 1.3461680741 0 -3.0074230822 0.1101925352 1.1755430337 0 -3.4807213586 -1.0168109944 -0.1772517061 0 -4.3886802734 -1.3308650539 -0.2653074525 0 -2.9043120075 -1.8221940408 -0.1925573582 0 2.0692820242 -3.1820755575 -0.0360111863 0 2.6919550478 -2.4306194991 0.0500349496 0 1.4947431901 -2.9382843418 -0.7906489876 0 0.1689682878 0.3021672463 -1.1572757629 0 -0.7353594584 0.6149984336 -1.4042231841 0 0.1174069069 0.1071493301 -0.1906138913 0 0.101171583 -2.8973552696 1.8130773204 0 0.2601565674 -3.3760300175 2.6355261953 0 0.885636828 -3.0608397623 1.2321655034 0 -0.0366717156 -0.1508692072 1.551715029 0 -0.0444907585 -1.1141915312 1.7352920684 0 -0.9498283985 0.1774542032 1.7233830621 0 0.2206907625 -2.3373405864 -1.9629909142 0 0.2044101916 -1.3687769201 -1.7850833138 0 0.3060032745 -2.4356609016 -2.9191050308 0 2.482784096 0.9979725625 1.7638569028 0 2.9885548009 0.3462399812 1.2369308574 0 1.0668311166 1.9970357863 -0.7245683766 0 1.5832736294 0.6126995864 1.811187375 0 1.9971328647 2.187366819 0.4732516292 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:1.5974,2.6815,-.277;-1.7346,3.6198,.4451;-.1724,5.2312,.204;3.6988,-.9054,.0934;4.6577,-1.016,.0724;2.7449,.1708,-2.2443;3.0682,1.0796,-2.2884;3.4516,-.5175,-.7796;1.8157,.2555,-1.9491;-2.5542,3.088,.2943;-3.2907,3.7101,.3344;-.2281,4.4257,.7326;.4587,3.8196,.3593;-2.4021,1.0957,-1.6679;-2.4857,1.8436,-1.0416;-2.8442,.3485,-1.2146;-1.8105,-3.1502,-.2297;-1.1739,-2.9312,-.9406;-1.2611,-3.1329,.579;-2.6301,.7423,1.8214;-2.6253,1.5984,1.3462;-3.0074,.1102,1.1755;-3.4807,-1.0168,-.1773;-4.3887,-1.3309,-.2653;-2.9043,-1.8222,-.1926;2.0693,-3.1821,-.036;2.692,-2.4306,.05;1.4947,-2.9383,-.7906;.169,.3022,-1.1573;-.7354,.615,-1.4042;.1174,.1071,-.1906;.1012,-2.8974,1.8131;.2602,-3.376,2.6355;.8856,-3.0608,1.2322;-.0367,-.1509,1.5517;-.0445,-1.1142,1.7353;-.9498,.1775,1.7234;.2207,-2.3373,-1.963;.2044,-1.3688,-1.7851;.306,-2.4357,-2.9191;2.4828,.998,1.7639;2.9886,.3462,1.2369;1.0668,1.997,-.7246;1.5833,.6127,1.8112;1.9971,2.1874,.4733; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF30/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/ CONF30 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 1455.6676435714 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) -0.0495228899 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.536148 0.000000 3.140802 2.257285 0.000000 4.173609 7.079767 7.256483 0.000000 4.812316 7.905095 7.897716 0.965486 0.000000 3.389761 6.260530 6.333446 2.744607 3.230145 0.000000 2.962304 6.082111 5.826660 3.164027 3.534255 0.965606 0.000000 3.731541 6.746427 6.866502 0.986745 1.558458 1.765941 2.230332 0.000000 2.954511 5.445700 5.774645 3.010848 3.712045 0.978597 1.537231 2.154376 0.000000 4.210428 0.988568 3.205396 7.422102 8.300781 6.560094 6.505069 7.086816 5.670297 0.000000 5.032490 1.562666 3.472016 8.379404 9.251027 7.456863 7.364443 8.035734 6.574537 0.964928 0.000000 2.719153 1.732543 0.965065 6.652015 7.342868 5.983643 5.584647 6.345223 5.362727 2.718870 3.170243 0.000000 1.731181 2.204022 1.553976 5.735450 6.410701 5.031828 4.618228 5.391268 4.457952 3.101095 3.751067 0.989052 0.000000 4.521692 3.358818 5.057536 6.657851 7.571499 5.261065 5.505402 6.136554 4.309855 2.800526 3.410899 4.645169 4.439970 0.000000 4.237802 2.435036 4.287114 6.862452 7.774701 5.621741 5.743227 6.394960 4.674197 1.826999 2.454638 3.861586 3.812692 0.979115 0.000000 5.103891 3.832329 5.743823 6.789209 7.732774 5.685910 6.053438 6.369957 4.718358 3.140931 3.728099 5.220943 5.043227 0.979383 1.547102 0.000000 6.754672 6.804027 8.551057 5.957797 6.817877 5.986585 6.777288 5.909596 5.263508 6.304258 7.040874 7.799008 7.353588 4.521759 5.104256 3.778896 0.000000 6.294740 6.719439 8.302960 5.377348 6.221061 5.165188 5.991585 5.219906 4.484426 6.297757 7.086197 7.603834 7.066072 4.272413 4.952784 3.690794 0.979058 0.000000 6.535369 6.770597 8.442990 5.458694 6.306321 5.910410 6.686550 5.558363 5.228653 6.360252 7.141843 7.630359 7.165428 4.922524 5.375059 4.224150 0.977833 1.535390 0.000000 5.102581 3.313078 5.367231 6.764303 7.698219 6.763663 7.033906 6.733488 5.849711 2.800074 3.384650 4.530224 4.598774 3.514606 3.070923 3.068875 4.475553 4.821199 4.293556 0.000000 4.651763 2.385628 4.529718 6.916061 7.842103 6.615722 6.774601 6.776753 5.690730 1.824938 2.434314 3.757172 3.926618 3.063886 2.404371 2.857878 5.069228 5.277649 4.983442 0.979223 0.000000 5.470491 3.804082 5.933486 6.868432 7.825523 6.692369 7.060614 6.777586 5.748654 3.138387 3.707739 5.152121 5.141986 3.069688 2.862257 2.407506 3.746710 4.134024 3.731360 0.979292 1.545958 0.000000 6.282931 4.993442 7.080146 7.185442 8.142215 6.666420 7.193095 6.976344 5.728034 4.234435 4.758330 6.405317 6.260815 2.801463 3.149435 1.829048 2.709978 3.093405 3.158551 2.795088 3.145165 1.823239 0.000000 7.206448 5.661973 7.813996 8.106560 9.058122 7.553744 8.093744 7.899128 6.621644 4.817159 5.193902 7.172454 7.100315 3.435410 3.781661 2.471236 3.155708 3.654041 3.707014 3.427063 3.779845 2.461822 0.964766 0.000000 6.368377 5.602696 7.574394 6.672536 7.609448 6.332057 6.963056 6.514949 5.448004 4.946697 5.570767 6.859585 6.591234 3.308007 3.786024 2.400050 1.720917 2.187203 2.239061 3.272265 3.761137 2.369905 0.990517 1.565262 0.000000 5.887473 7.808117 8.710118 2.802673 3.376908 4.071175 4.922695 3.092496 3.942167 7.797422 8.738949 7.984130 7.195442 6.399632 6.856858 6.164122 3.884734 3.376302 3.387042 6.398048 6.841219 6.170885 5.959099 6.721967 5.158529 0.000000 5.238203 7.507212 8.181189 1.828027 2.421933 3.468987 4.234552 2.219287 3.461091 7.618214 8.577996 7.483389 6.644471 6.429250 6.802118 6.322323 4.568164 4.022042 4.049636 6.444350 6.796020 6.340773 6.336596 7.172468 5.634469 0.979700 0.000000 5.644153 7.413795 8.396992 3.125970 3.800552 3.652693 4.567536 3.112802 3.412470 7.340802 8.268473 7.714667 6.932916 5.676934 6.226823 5.459782 3.359190 2.672865 3.083578 6.114242 6.490154 5.781749 5.368758 6.121638 4.577669 0.979289 1.548480 0.000000 2.911476 4.147038 5.124964 3.934717 4.837140 2.798958 3.207734 3.404460 1.827819 4.157363 5.080216 4.553286 3.841410 2.738735 3.071926 3.014049 4.086297 3.507884 4.106009 4.111113 3.969283 3.945676 4.002547 4.922861 3.858581 4.124121 3.910394 3.520315 0.000000 3.314069 3.667061 4.920668 4.920985 5.824527 3.607649 3.932545 4.382189 2.633282 3.508414 4.374052 4.398229 3.847764 1.754572 2.169029 2.134030 4.088091 3.603216 4.272729 3.743140 3.479007 3.474521 3.421297 4.293049 3.480287 4.914854 4.810108 4.239770 0.988259 0.000000 2.970737 4.021550 5.147409 3.732573 4.684496 3.335440 3.748833 3.442969 2.449165 4.032146 4.987220 4.429586 3.768475 3.083412 3.242786 3.142888 3.785360 3.385529 3.604215 3.464190 3.479627 3.410419 3.769614 4.730569 3.585130 3.827887 3.623049 3.395845 0.987485 1.567791 0.000000 6.142551 6.907600 8.290811 4.457301 5.227936 5.732773 6.437522 4.859099 5.199384 6.721788 7.573000 7.409629 6.881817 5.859004 6.108819 5.327064 2.809154 3.034734 1.853145 4.550491 5.278582 4.372088 4.508638 5.189638 3.769811 2.715447 3.168331 2.953491 4.366296 4.836056 3.611383 0.000000 6.853092 7.597295 8.954548 4.938627 5.610503 6.524267 7.209920 5.478986 6.051935 7.428723 8.253344 8.045256 7.549731 6.753025 6.950211 6.191332 3.542327 3.878519 2.569545 5.096759 5.893490 4.996236 5.241355 5.848865 4.519549 3.232285 3.673174 3.668038 5.284203 5.765322 4.487759 0.964794 0.000000 5.979866 7.219160 8.422272 3.722378 4.444641 5.097620 5.856729 4.135183 4.688612 7.107782 8.005871 7.585365 6.948761 6.041207 6.370982 5.614441 3.068248 2.996554 2.245047 5.212629 5.835075 5.021411 5.022907 5.749231 4.234122 1.738961 2.248865 2.116083 4.187226 4.805201 3.556773 0.989733 1.568436 0.000000 3.746579 4.280846 5.549911 4.080372 4.997365 4.716983 5.089306 4.211585 3.981441 4.290625 5.194043 4.653208 4.175193 4.185109 4.086681 3.972887 3.913585 3.903250 3.367156 2.756172 3.130982 3.005831 3.949767 4.861475 3.749556 4.017976 3.859755 3.949884 2.754299 3.132457 1.768057 2.762335 3.415321 3.069315 0.000000 4.599192 5.189596 6.528807 4.092824 4.988510 5.026788 5.540026 4.347789 4.348652 5.102324 5.981192 5.632870 5.146777 4.692935 4.734887 4.321982 3.335487 3.426015 2.625300 3.184246 3.764312 3.254444 3.933826 4.787622 3.520859 3.446983 3.472925 3.475188 3.227783 3.650199 2.286263 1.790793 2.453395 2.215336 0.980689 0.000000 4.093942 3.754962 5.334171 5.043688 5.966078 5.421544 5.749188 5.110818 4.597955 3.617693 4.459701 4.421536 4.136444 3.801734 3.574923 3.499912 3.953338 4.100118 3.516359 1.775403 2.229014 2.130340 3.382913 4.249190 3.389606 4.847364 4.781708 4.690854 3.092807 3.165338 2.192560 3.250708 3.863071 3.754567 0.985455 1.577380 0.000000 5.470546 6.716374 7.882489 4.286736 5.057221 3.569512 4.459787 3.892441 3.044172 6.498452 7.360681 7.294225 6.584672 4.330300 5.064952 4.143376 2.791202 1.828372 3.048005 5.650921 5.877089 5.124601 4.316609 5.014122 3.628423 2.800735 3.188749 1.832683 2.760227 3.153182 3.021178 3.819240 4.714530 3.342847 4.147294 3.904320 4.613422 0.000000 4.540890 5.798228 6.903517 3.994237 4.837986 3.005852 3.801215 3.504289 2.293774 5.638862 6.519447 6.332552 5.619835 3.589007 4.255447 3.545221 3.106876 2.248167 3.293736 5.049552 5.159072 4.611782 4.035988 4.838144 3.522198 3.134494 3.268493 2.262126 1.785344 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5.752807 6.000936 6.760869 7.713170 6.439831 3.861924 3.034410 4.138919 3.699221 4.573343 3.215360 4.380621 4.822398 4.003808 3.081915 3.403027 3.971900 5.010207 4.452563 5.675182 0.978882 0.000000 0.974869 3.442318 3.585789 4.002569 4.754724 2.908696 2.700546 3.466015 2.256832 3.916655 4.800447 3.114206 2.206005 3.706171 3.569974 4.272424 5.917635 5.418077 5.782264 4.660903 4.251867 4.875464 5.482979 6.406906 5.535299 5.319982 4.779662 4.954277 1.966208 2.370622 2.181326 5.597071 6.388333 5.426209 3.318536 4.118942 3.656536 4.586552 3.632789 5.004363 3.032377 3.204002 0.000000 2.939502 4.681591 5.195760 3.119416 3.889463 4.241607 4.385184 3.388231 3.784317 5.054391 5.960783 4.356964 3.695580 5.312301 5.119590 5.369106 5.462841 5.266293 4.861896 4.215413 4.347371 4.661658 5.679194 6.614643 5.484717 4.248372 3.686818 4.403053 3.302796 3.964206 2.532105 3.810133 4.282539 3.783762 1.809582 2.374348 2.571722 4.980340 4.331360 5.770579 0.979691 1.541294 2.934818 0.000000 0.983260 3.997322 3.747566 3.550394 4.183358 3.465625 3.162478 3.316855 3.103661 4.643041 5.504502 3.166825 2.245934 5.012933 4.744363 5.446860 6.594108 6.185034 6.239570 5.031645 4.740817 5.463831 6.379404 7.328167 6.367420 5.394021 4.689103 5.303031 3.091081 3.669301 2.881214 5.589651 6.216422 5.418030 3.281279 4.081821 3.779836 5.437279 4.578219 5.978327 1.821038 2.226179 1.528548 2.107351 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:-1.1979,-2.8861,.3381;-3.9702,-.7385,-.1164;-4.3302,-2.9546,.1171;2.8929,-2.4581,-.3697;3.5467,-3.1671,-.4158;1.6619,-2.3643,2.0815;1.1237,-3.1624,2.1571;2.5085,-2.5028,.538;1.0235,-1.6593,1.8512;-4.0106,.2342,.0553;-4.9473,.4621,.0977;-3.7585,-2.4249,-.4521;-2.8361,-2.6279,-.1585;-2.153,1.2534,1.8865;-2.8567,.8903,1.3107;-1.8489,2.0591,1.42;1.4927,3.3073,.1728;1.7496,2.652,.8532;1.7336,2.8678,-.6668;-2.2942,1.7067,-1.5958;-2.9409,1.1892,-1.0736;-1.9528,2.3731,-.9646;-1.2101,3.3968,.3486;-1.483,4.3134,.4759;-.2219,3.4068,.2812;3.7801,.1985,-.2679;3.5334,-.7461,-.3501;3.3096,.5051,.5343;-.0472,-.3442,1.1693;-.8094,.1967,1.4906;-.0014,-.1706,.1983;2.2406,1.6508,-1.9692;2.6505,1.8194,-2.8262;2.8814,1.1042,-1.4495;-.0298,.1363,-1.5427;.7258,.7145,-1.7803;-.8447,.6824,-1.637;2.1757,1.1582,1.8176;1.3715,.6027,1.6968;2.385,1.1307,2.7591;.5067,-2.5714,-1.8479;1.3725,-2.604,-1.3923;-.9209,-2.0617,.7784;.2848,-1.6172,-1.8601;-.6281,-2.904,-.4631; 0.3135007 0.2628619 0.1931194 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.09D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22969052019 -1147.22969052 1 1.143315814126e+03 -5.623059782670e+03 1.876881341190e+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. PT15894.500S Thu Jul 18 13:09:57 2024 -19.13035 -19.12967 -19.12785 -19.12779 -19.12735 -19.12651 -19.12212 -19.12107 -19.11611 -19.11606 -19.11569 -19.11412 -19.11362 -19.11185 -19.11054 -1.03032 -1.02387 -1.02262 -1.01897 -1.01735 -1.01506 -1.01176 -1.01049 -1.00520 -1.00088 -0.99908 -0.99449 -0.99307 -0.99202 -0.98669 -0.54526 -0.54336 -0.53989 -0.53879 -0.53664 -0.53367 -0.52982 -0.52915 -0.52870 -0.52763 -0.52333 -0.52196 -0.52112 -0.51916 -0.51699 -0.44750 -0.43804 -0.43441 -0.43175 -0.42237 -0.40986 -0.40422 -0.39919 -0.39618 -0.39349 -0.38720 -0.38467 -0.37791 -0.37265 -0.36103 -0.33033 -0.32992 -0.32908 -0.32813 -0.32605 -0.32548 -0.32416 -0.32171 -0.32085 -0.31809 -0.31698 -0.31693 -0.31588 -0.31238 -0.31085 -0.00122 0.02537 0.03026 0.04300 0.05575 0.06235 0.07098 0.07303 0.07892 0.09598 0.09992 0.10272 0.10900 0.11353 0.11979 0.12185 0.12562 0.13024 0.13304 0.13988 0.14855 0.15008 0.15175 0.16026 0.16309 0.16610 0.17039 0.17423 0.17764 0.18253 0.18882 0.19380 0.19502 0.19790 0.20141 0.20475 0.20716 0.21678 0.21910 0.22403 0.22611 0.23090 0.23392 0.23752 0.23924 0.24382 0.24751 0.25036 0.25433 0.26225 0.26397 0.26543 0.26798 0.26847 0.27658 0.27687 0.27922 0.28022 0.28106 0.29005 0.29124 0.29339 0.29523 0.29688 0.30088 0.30297 0.30409 0.31266 0.31511 0.32639 0.33632 0.34476 0.35894 0.36195 0.37121 0.38731 0.39389 0.40065 0.42689 0.43913 0.44603 0.45671 0.46079 0.47158 0.47734 0.49862 0.50552 0.51240 0.51577 0.52516 0.52921 0.53613 0.54326 0.54739 0.55440 0.55785 0.56605 0.56854 0.57753 0.58165 0.59543 0.59740 0.60252 0.61545 0.61819 0.62295 0.63208 0.63778 0.64179 0.65104 0.65986 0.66295 0.67071 0.67993 0.68711 0.69090 0.69693 0.73174 0.73881 0.77120 0.93394 0.94650 0.95670 0.96551 0.96929 0.97529 0.98514 0.99538 0.99955 1.00307 1.00650 1.01620 1.02463 1.03319 1.03777 1.04709 1.04952 1.05517 1.05763 1.06375 1.06881 1.07378 1.07495 1.08081 1.08151 1.08831 1.08954 1.09506 1.09922 1.10451 1.11008 1.11515 1.12277 1.12827 1.12898 1.13521 1.14415 1.14885 1.15290 1.16095 1.16849 1.17613 1.19140 1.20859 1.23357 1.25024 1.25445 1.26301 1.27108 1.27877 1.29523 1.29733 1.30166 1.31007 1.31335 1.31977 1.32933 1.33228 1.33462 1.33893 1.34854 1.35519 1.36198 1.36528 1.37351 1.38017 1.39549 1.39990 1.40546 1.40912 1.42091 1.42931 1.43520 1.44563 1.44784 1.45742 1.46784 1.48332 1.48735 1.49771 1.50942 1.51833 1.52830 1.54155 1.55330 1.55777 1.56677 1.57776 1.59053 1.59826 1.59932 1.61135 1.61374 1.62516 1.63703 1.64305 1.65139 1.65647 1.67380 1.68688 1.69234 1.69382 1.70981 1.71348 1.72102 1.74116 1.74574 1.75130 1.76053 1.76467 1.77671 1.78540 1.80148 1.81728 1.82264 1.83039 1.83719 1.85006 1.87168 1.89631 2.02637 2.03013 2.04453 2.05550 2.05913 2.06492 2.06858 2.17186 2.19629 2.20621 2.24706 2.25810 2.29161 2.30677 2.30781 2.33205 2.34312 2.34659 2.36010 2.36786 2.37200 2.37495 2.38614 2.41205 2.42445 2.44085 2.44775 2.45788 2.49236 2.52098 2.55524 2.55566 2.57276 2.58497 2.59279 2.59757 2.64697 2.67898 2.68785 2.69144 2.71320 2.71766 2.72249 2.72939 2.73529 2.75062 2.76134 2.77173 2.77893 2.78419 2.79293 2.79890 2.81730 2.82562 2.83718 2.86089 2.87746 2.89563 2.93605 2.96497 3.06280 3.07211 3.07982 3.08173 3.08411 3.08983 3.09225 3.10047 3.10493 3.10860 3.10978 3.11574 3.12286 3.12725 3.12871 3.13599 3.14066 3.14785 3.15535 3.15723 3.16065 3.16351 3.16924 3.17237 3.17801 3.18388 3.18832 3.19289 3.19734 3.21225 3.30348 3.30876 3.31114 3.31369 3.31762 3.31931 3.32331 3.33340 3.33787 3.35415 3.36003 3.37211 3.38410 3.39474 3.39630 3.67180 3.68851 3.70245 3.71456 3.71963 3.72965 3.73258 3.73707 3.74405 3.74477 3.75767 3.76199 3.76854 3.78611 3.84598 3.91098 3.91511 3.92117 3.92352 3.92611 3.92889 3.93449 3.94193 3.95251 3.95422 3.96700 3.96903 3.97726 3.98577 4.01314 4.99339 5.00917 5.01843 5.02099 5.02589 5.03287 5.03965 5.04733 5.04972 5.05495 5.06417 5.07109 5.08724 5.13092 5.22638 5.38759 5.40121 5.40745 5.41998 5.43458 5.44514 5.44842 5.45435 5.45895 5.46786 5.48771 5.50778 5.52360 5.55179 5.58099 5.65099 5.66681 5.67231 5.67342 5.67539 5.67787 5.67965 5.70102 5.71637 5.73467 5.75356 5.76285 5.78001 5.79743 5.80325 49.87437 49.89603 49.90381 49.90490 49.92049 49.92169 49.92550 49.92804 49.93683 49.94528 49.95441 49.95966 49.96421 49.97455 50.00173 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 -0.747753 0.447346 0.320280 -0.758761 0.345670 -0.690030 0.313467 0.426404 0.366817 -0.792898 0.341619 -0.769456 0.442550 -0.770995 0.390588 0.380515 -0.709618 0.362513 0.355154 -0.759249 0.391328 0.376586 -0.780260 0.352657 0.415344 -0.738331 0.380364 0.367824 -0.819832 0.457584 0.404664 -0.763200 0.358180 0.386276 -0.877146 0.434868 0.438106 -0.736581 0.387517 0.345569 -0.775141 0.384270 0.346607 0.385771 0.382815 -0.00000 -0.5569 0.3141 4.3057 4.3529 -87.1555 -99.2794 -111.8613 -11.2223 -10.8932 -10.8201 12.2766 0.1527 -12.4292 -11.2223 -10.8932 -10.8201 -165.5956 6.3630 9.2392 -3.1890 -56.1048 15.9684 70.9797 32.1457 42.4058 6.6214 -2810.0064 -2489.0134 -1139.8281 -80.3208 -183.2877 -354.8262 -98.5811 -34.9383 -74.4125 -804.9723 -777.7302 -700.1082 -41.5449 -106.6980 136.5495 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2296905 RMSD=6.247e-09 Dipole=-0.335718,0.2005271,-1.6673176 Quadrupole=10.8697059,-0.7131208,-10.1565851,-7.3714909,-3.4464546,-10.351383 PG=C01 [X(H30O15)] 0 1.5974376749 2.6815091456 -0.2769933772 0 -1.734609212 3.6198101221 0.4450859598 0 -0.1723690491 5.2312196163 0.2040434778 0 3.6987574329 -0.9054476124 0.0934239249 0 4.6576661958 -1.0159668724 0.0723730438 0 2.7448932537 0.1707877561 -2.2442513548 0 3.0682279696 1.0795775078 -2.2884191391 0 3.4516165165 -0.5175281973 -0.779563195 0 1.8157322227 0.2554629287 -1.9490519549 0 -2.5541991981 3.088020476 0.2942913953 0 -3.2907282585 3.7101190511 0.3343546032 0 -0.2280729837 4.4256693825 0.7325661608 0 0.458656492 3.8196404338 0.3592639585 0 -2.402072782 1.0956686086 -1.6679363616 0 -2.4857252255 1.8435790537 -1.0415983394 0 -2.8441787301 0.3485485303 -1.2145665824 0 -1.8104894731 -3.1502482813 -0.2297008709 0 -1.173904017 -2.9312500924 -0.9405822956 0 -1.2610901374 -3.1328801592 0.5790120912 0 -2.6301352637 0.7422690522 1.8214118915 0 -2.6252586029 1.5984210836 1.3461680741 0 -3.0074230822 0.1101925352 1.1755430337 0 -3.4807213586 -1.0168109944 -0.1772517061 0 -4.3886802734 -1.3308650539 -0.2653074525 0 -2.9043120075 -1.8221940408 -0.1925573582 0 2.0692820242 -3.1820755575 -0.0360111863 0 2.6919550478 -2.4306194991 0.0500349496 0 1.4947431901 -2.9382843418 -0.7906489876 0 0.1689682878 0.3021672463 -1.1572757629 0 -0.7353594584 0.6149984336 -1.4042231841 0 0.1174069069 0.1071493301 -0.1906138913 0 0.101171583 -2.8973552696 1.8130773204 0 0.2601565674 -3.3760300175 2.6355261953 0 0.885636828 -3.0608397623 1.2321655034 0 -0.0366717156 -0.1508692072 1.551715029 0 -0.0444907585 -1.1141915312 1.7352920684 0 -0.9498283985 0.1774542032 1.7233830621 0 0.2206907625 -2.3373405864 -1.9629909142 0 0.2044101916 -1.3687769201 -1.7850833138 0 0.3060032745 -2.4356609016 -2.9191050308 0 2.482784096 0.9979725625 1.7638569028 0 2.9885548009 0.3462399812 1.2369308574 0 1.0668311166 1.9970357863 -0.7245683766 0 1.5832736294 0.6126995864 1.811187375 0 1.9971328647 2.187366819 0.4732516292 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:1.5974,2.6815,-.277;-1.7346,3.6198,.4451;-.1724,5.2312,.204;3.6988,-.9054,.0934;4.6577,-1.016,.0724;2.7449,.1708,-2.2443;3.0682,1.0796,-2.2884;3.4516,-.5175,-.7796;1.8157,.2555,-1.9491;-2.5542,3.088,.2943;-3.2907,3.7101,.3344;-.2281,4.4257,.7326;.4587,3.8196,.3593;-2.4021,1.0957,-1.6679;-2.4857,1.8436,-1.0416;-2.8442,.3485,-1.2146;-1.8105,-3.1502,-.2297;-1.1739,-2.9312,-.9406;-1.2611,-3.1329,.579;-2.6301,.7423,1.8214;-2.6253,1.5984,1.3462;-3.0074,.1102,1.1755;-3.4807,-1.0168,-.1773;-4.3887,-1.3309,-.2653;-2.9043,-1.8222,-.1926;2.0693,-3.1821,-.036;2.692,-2.4306,.05;1.4947,-2.9383,-.7906;.169,.3022,-1.1573;-.7354,.615,-1.4042;.1174,.1071,-.1906;.1012,-2.8974,1.8131;.2602,-3.376,2.6355;.8856,-3.0608,1.2322;-.0367,-.1509,1.5517;-.0445,-1.1142,1.7353;-.9498,.1775,1.7234;.2207,-2.3373,-1.963;.2044,-1.3688,-1.7851;.306,-2.4357,-2.9191;2.4828,.998,1.7639;2.9886,.3462,1.2369;1.0668,1.997,-.7246;1.5833,.6127,1.8112;1.9971,2.1874,.4733; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF30/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/ CONF30 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 1455.6676435714 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) -0.0495228899 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.536148 0.000000 3.140802 2.257285 0.000000 4.173609 7.079767 7.256483 0.000000 4.812316 7.905095 7.897716 0.965486 0.000000 3.389761 6.260530 6.333446 2.744607 3.230145 0.000000 2.962304 6.082111 5.826660 3.164027 3.534255 0.965606 0.000000 3.731541 6.746427 6.866502 0.986745 1.558458 1.765941 2.230332 0.000000 2.954511 5.445700 5.774645 3.010848 3.712045 0.978597 1.537231 2.154376 0.000000 4.210428 0.988568 3.205396 7.422102 8.300781 6.560094 6.505069 7.086816 5.670297 0.000000 5.032490 1.562666 3.472016 8.379404 9.251027 7.456863 7.364443 8.035734 6.574537 0.964928 0.000000 2.719153 1.732543 0.965065 6.652015 7.342868 5.983643 5.584647 6.345223 5.362727 2.718870 3.170243 0.000000 1.731181 2.204022 1.553976 5.735450 6.410701 5.031828 4.618228 5.391268 4.457952 3.101095 3.751067 0.989052 0.000000 4.521692 3.358818 5.057536 6.657851 7.571499 5.261065 5.505402 6.136554 4.309855 2.800526 3.410899 4.645169 4.439970 0.000000 4.237802 2.435036 4.287114 6.862452 7.774701 5.621741 5.743227 6.394960 4.674197 1.826999 2.454638 3.861586 3.812692 0.979115 0.000000 5.103891 3.832329 5.743823 6.789209 7.732774 5.685910 6.053438 6.369957 4.718358 3.140931 3.728099 5.220943 5.043227 0.979383 1.547102 0.000000 6.754672 6.804027 8.551057 5.957797 6.817877 5.986585 6.777288 5.909596 5.263508 6.304258 7.040874 7.799008 7.353588 4.521759 5.104256 3.778896 0.000000 6.294740 6.719439 8.302960 5.377348 6.221061 5.165188 5.991585 5.219906 4.484426 6.297757 7.086197 7.603834 7.066072 4.272413 4.952784 3.690794 0.979058 0.000000 6.535369 6.770597 8.442990 5.458694 6.306321 5.910410 6.686550 5.558363 5.228653 6.360252 7.141843 7.630359 7.165428 4.922524 5.375059 4.224150 0.977833 1.535390 0.000000 5.102581 3.313078 5.367231 6.764303 7.698219 6.763663 7.033906 6.733488 5.849711 2.800074 3.384650 4.530224 4.598774 3.514606 3.070923 3.068875 4.475553 4.821199 4.293556 0.000000 4.651763 2.385628 4.529718 6.916061 7.842103 6.615722 6.774601 6.776753 5.690730 1.824938 2.434314 3.757172 3.926618 3.063886 2.404371 2.857878 5.069228 5.277649 4.983442 0.979223 0.000000 5.470491 3.804082 5.933486 6.868432 7.825523 6.692369 7.060614 6.777586 5.748654 3.138387 3.707739 5.152121 5.141986 3.069688 2.862257 2.407506 3.746710 4.134024 3.731360 0.979292 1.545958 0.000000 6.282931 4.993442 7.080146 7.185442 8.142215 6.666420 7.193095 6.976344 5.728034 4.234435 4.758330 6.405317 6.260815 2.801463 3.149435 1.829048 2.709978 3.093405 3.158551 2.795088 3.145165 1.823239 0.000000 7.206448 5.661973 7.813996 8.106560 9.058122 7.553744 8.093744 7.899128 6.621644 4.817159 5.193902 7.172454 7.100315 3.435410 3.781661 2.471236 3.155708 3.654041 3.707014 3.427063 3.779845 2.461822 0.964766 0.000000 6.368377 5.602696 7.574394 6.672536 7.609448 6.332057 6.963056 6.514949 5.448004 4.946697 5.570767 6.859585 6.591234 3.308007 3.786024 2.400050 1.720917 2.187203 2.239061 3.272265 3.761137 2.369905 0.990517 1.565262 0.000000 5.887473 7.808117 8.710118 2.802673 3.376908 4.071175 4.922695 3.092496 3.942167 7.797422 8.738949 7.984130 7.195442 6.399632 6.856858 6.164122 3.884734 3.376302 3.387042 6.398048 6.841219 6.170885 5.959099 6.721967 5.158529 0.000000 5.238203 7.507212 8.181189 1.828027 2.421933 3.468987 4.234552 2.219287 3.461091 7.618214 8.577996 7.483389 6.644471 6.429250 6.802118 6.322323 4.568164 4.022042 4.049636 6.444350 6.796020 6.340773 6.336596 7.172468 5.634469 0.979700 0.000000 5.644153 7.413795 8.396992 3.125970 3.800552 3.652693 4.567536 3.112802 3.412470 7.340802 8.268473 7.714667 6.932916 5.676934 6.226823 5.459782 3.359190 2.672865 3.083578 6.114242 6.490154 5.781749 5.368758 6.121638 4.577669 0.979289 1.548480 0.000000 2.911476 4.147038 5.124964 3.934717 4.837140 2.798958 3.207734 3.404460 1.827819 4.157363 5.080216 4.553286 3.841410 2.738735 3.071926 3.014049 4.086297 3.507884 4.106009 4.111113 3.969283 3.945676 4.002547 4.922861 3.858581 4.124121 3.910394 3.520315 0.000000 3.314069 3.667061 4.920668 4.920985 5.824527 3.607649 3.932545 4.382189 2.633282 3.508414 4.374052 4.398229 3.847764 1.754572 2.169029 2.134030 4.088091 3.603216 4.272729 3.743140 3.479007 3.474521 3.421297 4.293049 3.480287 4.914854 4.810108 4.239770 0.988259 0.000000 2.970737 4.021550 5.147409 3.732573 4.684496 3.335440 3.748833 3.442969 2.449165 4.032146 4.987220 4.429586 3.768475 3.083412 3.242786 3.142888 3.785360 3.385529 3.604215 3.464190 3.479627 3.410419 3.769614 4.730569 3.585130 3.827887 3.623049 3.395845 0.987485 1.567791 0.000000 6.142551 6.907600 8.290811 4.457301 5.227936 5.732773 6.437522 4.859099 5.199384 6.721788 7.573000 7.409629 6.881817 5.859004 6.108819 5.327064 2.809154 3.034734 1.853145 4.550491 5.278582 4.372088 4.508638 5.189638 3.769811 2.715447 3.168331 2.953491 4.366296 4.836056 3.611383 0.000000 6.853092 7.597295 8.954548 4.938627 5.610503 6.524267 7.209920 5.478986 6.051935 7.428723 8.253344 8.045256 7.549731 6.753025 6.950211 6.191332 3.542327 3.878519 2.569545 5.096759 5.893490 4.996236 5.241355 5.848865 4.519549 3.232285 3.673174 3.668038 5.284203 5.765322 4.487759 0.964794 0.000000 5.979866 7.219160 8.422272 3.722378 4.444641 5.097620 5.856729 4.135183 4.688612 7.107782 8.005871 7.585365 6.948761 6.041207 6.370982 5.614441 3.068248 2.996554 2.245047 5.212629 5.835075 5.021411 5.022907 5.749231 4.234122 1.738961 2.248865 2.116083 4.187226 4.805201 3.556773 0.989733 1.568436 0.000000 3.746579 4.280846 5.549911 4.080372 4.997365 4.716983 5.089306 4.211585 3.981441 4.290625 5.194043 4.653208 4.175193 4.185109 4.086681 3.972887 3.913585 3.903250 3.367156 2.756172 3.130982 3.005831 3.949767 4.861475 3.749556 4.017976 3.859755 3.949884 2.754299 3.132457 1.768057 2.762335 3.415321 3.069315 0.000000 4.599192 5.189596 6.528807 4.092824 4.988510 5.026788 5.540026 4.347789 4.348652 5.102324 5.981192 5.632870 5.146777 4.692935 4.734887 4.321982 3.335487 3.426015 2.625300 3.184246 3.764312 3.254444 3.933826 4.787622 3.520859 3.446983 3.472925 3.475188 3.227783 3.650199 2.286263 1.790793 2.453395 2.215336 0.980689 0.000000 4.093942 3.754962 5.334171 5.043688 5.966078 5.421544 5.749188 5.110818 4.597955 3.617693 4.459701 4.421536 4.136444 3.801734 3.574923 3.499912 3.953338 4.100118 3.516359 1.775403 2.229014 2.130340 3.382913 4.249190 3.389606 4.847364 4.781708 4.690854 3.092807 3.165338 2.192560 3.250708 3.863071 3.754567 0.985455 1.577380 0.000000 5.470546 6.716374 7.882489 4.286736 5.057221 3.569512 4.459787 3.892441 3.044172 6.498452 7.360681 7.294225 6.584672 4.330300 5.064952 4.143376 2.791202 1.828372 3.048005 5.650921 5.877089 5.124601 4.316609 5.014122 3.628423 2.800735 3.188749 1.832683 2.760227 3.153182 3.021178 3.819240 4.714530 3.342847 4.147294 3.904320 4.613422 0.000000 4.540890 5.798228 6.903517 3.994237 4.837986 3.005852 3.801215 3.504289 2.293774 5.638862 6.519447 6.332552 5.619835 3.589007 4.255447 3.545221 3.106876 2.248167 3.293736 5.049552 5.159072 4.611782 4.035988 4.838144 3.522198 3.134494 3.268493 2.262126 1.785344 2.227911 2.174456 3.910751 4.855302 3.525753 3.560287 3.538334 4.004052 0.984902 0.000000 5.902032 7.221538 8.292403 4.788284 5.468221 3.632793 4.514925 4.260488 3.234568 7.001266 7.828926 7.790879 7.063979 4.622703 5.443406 4.536620 3.496151 2.519977 3.895988 6.418150 6.561910 5.850325 4.885712 5.504841 4.256351 3.460999 3.809013 2.489188 3.258608 3.561717 3.734450 4.759062 5.633855 4.237909 5.032488 4.851035 5.473407 0.964935 1.560310 0.000000 2.789839 5.138054 5.234810 2.809261 3.412797 4.100959 4.095161 3.115183 3.844733 5.647931 6.537022 4.490146 3.745902 5.970643 5.768164 6.137531 6.293982 6.010337 5.699508 5.119633 5.160146 5.592552 6.587158 7.533792 6.387621 4.569826 3.838773 4.795398 3.790898 4.532091 3.195079 4.565970 4.983150 4.394034 2.777139 3.293808 3.529549 5.489151 4.836059 6.201479 0.000000 3.111375 5.800996 5.909427 1.838129 2.449027 3.494107 3.601697 2.242046 3.396210 6.255242 7.180510 5.219466 4.385795 6.169178 6.115673 6.326976 6.116148 5.727964 5.531421 5.662873 5.752807 6.000936 6.760869 7.713170 6.439831 3.861924 3.034410 4.138919 3.699221 4.573343 3.215360 4.380621 4.822398 4.003808 3.081915 3.403027 3.971900 5.010207 4.452563 5.675182 0.978882 0.000000 0.974869 3.442318 3.585789 4.002569 4.754724 2.908696 2.700546 3.466015 2.256832 3.916655 4.800447 3.114206 2.206005 3.706171 3.569974 4.272424 5.917635 5.418077 5.782264 4.660903 4.251867 4.875464 5.482979 6.406906 5.535299 5.319982 4.779662 4.954277 1.966208 2.370622 2.181326 5.597071 6.388333 5.426209 3.318536 4.118942 3.656536 4.586552 3.632789 5.004363 3.032377 3.204002 0.000000 2.939502 4.681591 5.195760 3.119416 3.889463 4.241607 4.385184 3.388231 3.784317 5.054391 5.960783 4.356964 3.695580 5.312301 5.119590 5.369106 5.462841 5.266293 4.861896 4.215413 4.347371 4.661658 5.679194 6.614643 5.484717 4.248372 3.686818 4.403053 3.302796 3.964206 2.532105 3.810133 4.282539 3.783762 1.809582 2.374348 2.571722 4.980340 4.331360 5.770579 0.979691 1.541294 2.934818 0.000000 0.983260 3.997322 3.747566 3.550394 4.183358 3.465625 3.162478 3.316855 3.103661 4.643041 5.504502 3.166825 2.245934 5.012933 4.744363 5.446860 6.594108 6.185034 6.239570 5.031645 4.740817 5.463831 6.379404 7.328167 6.367420 5.394021 4.689103 5.303031 3.091081 3.669301 2.881214 5.589651 6.216422 5.418030 3.281279 4.081821 3.779836 5.437279 4.578219 5.978327 1.821038 2.226179 1.528548 2.107351 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:-1.1979,-2.8861,.3381;-3.9702,-.7385,-.1164;-4.3302,-2.9546,.1171;2.8929,-2.4581,-.3697;3.5467,-3.1671,-.4158;1.6619,-2.3643,2.0815;1.1237,-3.1624,2.1571;2.5085,-2.5028,.538;1.0235,-1.6593,1.8512;-4.0106,.2342,.0553;-4.9473,.4621,.0977;-3.7585,-2.4249,-.4521;-2.8361,-2.6279,-.1585;-2.153,1.2534,1.8865;-2.8567,.8903,1.3107;-1.8489,2.0591,1.42;1.4927,3.3073,.1728;1.7496,2.652,.8532;1.7336,2.8678,-.6668;-2.2942,1.7067,-1.5958;-2.9409,1.1892,-1.0736;-1.9528,2.3731,-.9646;-1.2101,3.3968,.3486;-1.483,4.3134,.4759;-.2219,3.4068,.2812;3.7801,.1985,-.2679;3.5334,-.7461,-.3501;3.3096,.5051,.5343;-.0472,-.3442,1.1693;-.8094,.1967,1.4906;-.0014,-.1706,.1983;2.2406,1.6508,-1.9692;2.6505,1.8194,-2.8262;2.8814,1.1042,-1.4495;-.0298,.1363,-1.5427;.7258,.7145,-1.7803;-.8447,.6824,-1.637;2.1757,1.1582,1.8176;1.3715,.6027,1.6968;2.385,1.1307,2.7591;.5067,-2.5714,-1.8479;1.3725,-2.604,-1.3923;-.9209,-2.0617,.7784;.2848,-1.6172,-1.8601;-.6281,-2.904,-.4631; 0.3135007 0.2628619 0.1931194 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= 4.36D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 938 938 938 938 938 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24141739065 -1147.26918645082 -0.027769060167 -1147.26929483822 -0.000108387403 -1147.26931377628 -0.000018938057 -1147.26932403776 -0.000010261479 -1147.26932411761 -0.000000079855 -1147.26932414824 -0.000000030623 -1147.26932414864 -0.000000000403 -1147.26932415 8 1.143213387222e+03 -5.623401725413e+03 1.877286077208e+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. PT3755S Thu Jul 18 13:13:56 2024 -19.13011 -19.12930 -19.12762 -19.12759 -19.12708 -19.12625 -19.12193 -19.12061 -19.11590 -19.11579 -19.11570 -19.11406 -19.11355 -19.11181 -19.11056 -1.02939 -1.02294 -1.02175 -1.01808 -1.01650 -1.01414 -1.01078 -1.00948 -1.00422 -0.99995 -0.99806 -0.99349 -0.99210 -0.99105 -0.98568 -0.54422 -0.54233 -0.53882 -0.53783 -0.53568 -0.53260 -0.52882 -0.52818 -0.52761 -0.52666 -0.52239 -0.52093 -0.52021 -0.51817 -0.51593 -0.44756 -0.43809 -0.43432 -0.43179 -0.42237 -0.40997 -0.40424 -0.39924 -0.39639 -0.39345 -0.38736 -0.38479 -0.37807 -0.37279 -0.36123 -0.33061 -0.33020 -0.32931 -0.32838 -0.32633 -0.32563 -0.32426 -0.32192 -0.32097 -0.31841 -0.31721 -0.31716 -0.31610 -0.31262 -0.31106 -0.00212 0.02396 0.02896 0.04121 0.05404 0.06090 0.06933 0.07133 0.07786 0.09472 0.09866 0.10130 0.10809 0.11244 0.11851 0.12034 0.12392 0.12906 0.13155 0.13850 0.14674 0.14852 0.14969 0.15838 0.16104 0.16319 0.16743 0.17162 0.17498 0.18005 0.18640 0.19082 0.19221 0.19456 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1.59828 1.60003 1.61198 1.61711 1.62835 1.63106 1.64517 1.65071 1.65989 1.67699 1.68533 1.70521 1.72298 1.73288 1.73521 1.75627 1.77288 1.78863 1.79980 1.82076 1.83055 1.83580 1.84600 1.86802 1.88016 1.90104 1.92504 1.93756 1.95526 1.97808 1.99143 2.00042 2.02795 2.04554 2.06314 2.06993 2.07553 2.10922 2.12152 2.15601 2.16055 2.17121 2.19360 2.20510 2.22596 2.22879 2.24082 2.24625 2.25458 2.26347 2.28724 2.29283 2.30156 2.31317 2.32277 2.33942 2.35278 2.37799 2.39620 2.41326 2.44072 2.70919 2.71973 2.72512 2.73095 2.74181 2.75166 2.76033 2.77398 2.77908 2.78544 2.79465 2.80316 2.80814 2.81945 2.82746 2.84201 2.86457 2.87250 2.88138 2.89456 2.90414 2.91512 2.92709 2.97022 2.99204 3.01616 3.03687 3.06717 3.10618 3.11419 3.12268 3.13494 3.14465 3.15699 3.16597 3.17544 3.18487 3.19015 3.19853 3.21053 3.22293 3.22530 3.23919 3.24631 3.24878 3.26340 3.27599 3.28066 3.29434 3.30353 3.30970 3.31828 3.31950 3.32785 3.33679 3.34694 3.34858 3.35708 3.36374 3.37426 3.38348 3.39059 3.40095 3.40648 3.40811 3.41573 3.42582 3.42901 3.43509 3.44243 3.44750 3.45646 3.46308 3.46614 3.47194 3.47695 3.48034 3.48499 3.49908 3.50174 3.50529 3.50724 3.51788 3.52646 3.52775 3.53485 3.53810 3.54880 3.55176 3.55937 3.56579 3.56911 3.58011 3.58739 3.59315 3.61086 3.61520 3.61993 3.62941 3.63199 3.64368 3.66319 3.66830 3.69352 3.79009 3.80413 3.81407 3.83362 3.84402 3.86119 3.88989 3.90493 3.92690 3.93002 3.97589 3.98553 3.99988 4.00599 4.00805 4.02336 4.02683 4.03565 4.04192 4.04987 4.05878 4.06988 4.08916 4.12504 4.12995 4.14238 4.15250 4.15733 4.16516 4.16996 4.17977 4.19115 4.19869 4.19941 4.21331 4.22587 4.22919 4.23513 4.23971 4.24813 4.25597 4.26445 4.27450 4.28637 4.30510 4.31593 4.31946 4.32371 4.35598 4.36796 4.37524 4.38428 4.39004 4.40190 4.40844 4.41196 4.42451 4.43487 4.45099 4.47566 4.49294 4.64136 4.64383 4.64625 4.65120 4.65198 4.66192 4.66904 4.68056 4.74576 4.75738 4.75890 4.78419 4.79614 4.81630 4.82089 4.82252 4.84551 4.85598 4.85870 4.86624 4.88079 4.88756 4.89060 4.90064 4.91869 4.93234 4.93981 4.95208 4.95809 5.01964 5.03174 5.03521 5.04595 5.05489 5.05674 5.05835 5.08493 5.08626 5.10140 5.13737 5.14818 5.15848 5.16605 5.17498 5.18007 5.19104 5.20912 5.21283 5.21498 5.22220 5.23580 5.24633 5.25394 5.25820 5.27386 5.28211 5.28760 5.28828 5.29090 5.29324 5.29707 5.30008 5.30589 5.31458 5.32628 5.32769 5.33841 5.34150 5.34528 5.34807 5.35952 5.36659 5.37654 5.37784 5.38679 5.39067 5.39755 5.40328 5.40957 5.41441 5.41990 5.42452 5.42956 5.43674 5.43901 5.44569 5.45601 5.45811 5.45887 5.46877 5.47243 5.47615 5.48310 5.48894 5.49435 5.49943 5.50631 5.52475 5.53026 5.55889 5.56418 5.56692 5.57012 5.57278 5.58106 5.58200 5.58489 5.58742 5.59030 5.59624 5.59778 5.60291 5.60829 5.61216 5.61391 5.61777 5.62308 5.62982 5.63551 5.63971 5.65231 5.66788 5.68563 5.69426 5.70028 5.70795 5.71349 5.72228 5.73787 5.74056 5.74801 5.75933 5.78103 5.78212 5.80308 5.82147 5.82427 5.84600 5.86471 5.86936 5.89208 5.90353 5.91612 5.94991 5.96428 5.97695 5.97786 5.99987 6.02798 6.06218 6.93664 6.93999 6.94991 6.96308 6.97256 6.97623 6.98562 6.99387 6.99799 7.00457 7.01131 7.01254 7.01875 7.02195 7.02885 7.03369 7.04038 7.04949 7.05873 7.06531 7.07120 7.08115 7.09746 7.10445 7.11100 7.13091 7.14217 7.15628 7.15681 7.20359 14.37046 14.37426 14.37649 14.37846 14.38144 14.38454 14.38642 14.38984 14.39096 14.39599 14.39749 14.40020 14.40385 14.40499 14.40661 14.41265 14.41522 14.41967 14.42135 14.42166 14.42646 14.43162 14.43591 14.44216 14.44636 14.45113 14.45302 14.45565 14.46062 14.46254 14.46595 14.47189 14.47356 14.48092 14.48167 14.48585 14.49065 14.49673 14.49733 14.50093 14.50915 14.51970 14.53437 14.58091 14.65045 14.66651 14.66862 14.67377 14.67846 14.68304 14.68699 14.69037 14.69215 14.69378 14.70216 14.70664 14.71279 14.72132 14.72938 14.80325 15.05521 15.05926 15.06019 15.06245 15.06687 15.07132 15.07513 15.08092 15.08168 15.08350 15.08837 15.09008 15.09097 15.09729 15.09839 50.02278 50.02542 50.02655 50.03214 50.03568 50.04747 50.05149 50.05643 50.05945 50.06886 50.07635 50.09734 50.11315 50.12679 50.16224 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 -0.838229 0.497297 0.303125 -0.773965 0.302813 -0.746015 0.288968 0.491304 0.428560 -0.777915 0.291204 -0.844187 0.532612 -0.869605 0.428029 0.414648 -0.793677 0.395160 0.377332 -0.862978 0.434147 0.425758 -0.775352 0.305381 0.475945 -0.859567 0.428554 0.418814 -0.931258 0.504075 0.497691 -0.765891 0.319019 0.459379 -0.914080 0.438775 0.469739 -0.742862 0.452641 0.311786 -0.856117 0.412287 0.403635 0.429772 0.413250 -0.00000 -0.4541 0.3336 4.1325 4.1707 -86.2655 -98.0659 -110.2958 -10.7006 -10.3962 -10.3817 11.9436 0.1432 -12.0867 -10.7006 -10.3962 -10.3817 -160.0907 6.7473 9.0587 -2.3484 -55.1960 14.7529 69.2079 31.3151 40.5378 6.2139 -2788.7669 -2463.7164 -1126.6462 -76.4092 -177.6919 -345.1436 -93.5026 -31.7939 -72.3569 -801.9817 -768.4656 -690.7704 -39.2401 -103.8877 133.2885 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2693241 RMSD=7.127e-09 Dipole=-0.3138568,0.1595529,-1.6026732 Quadrupole=10.4191051,-0.5627443,-9.8563608,-7.11275,-3.340424,-9.882131 PG=C01 [X(H30O15)] 0 1.5974376749 2.6815091456 -0.2769933772 0 -1.734609212 3.6198101221 0.4450859598 0 -0.1723690491 5.2312196163 0.2040434778 0 3.6987574329 -0.9054476124 0.0934239249 0 4.6576661958 -1.0159668724 0.0723730438 0 2.7448932537 0.1707877561 -2.2442513548 0 3.0682279696 1.0795775078 -2.2884191391 0 3.4516165165 -0.5175281973 -0.779563195 0 1.8157322227 0.2554629287 -1.9490519549 0 -2.5541991981 3.088020476 0.2942913953 0 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-3.0608397623 1.2321655034 0 -0.0366717156 -0.1508692072 1.551715029 0 -0.0444907585 -1.1141915312 1.7352920684 0 -0.9498283985 0.1774542032 1.7233830621 0 0.2206907625 -2.3373405864 -1.9629909142 0 0.2044101916 -1.3687769201 -1.7850833138 0 0.3060032745 -2.4356609016 -2.9191050308 0 2.482784096 0.9979725625 1.7638569028 0 2.9885548009 0.3462399812 1.2369308574 0 1.0668311166 1.9970357863 -0.7245683766 0 1.5832736294 0.6126995864 1.811187375 0 1.9971328647 2.187366819 0.4732516292