Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2OH3O CONF91 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 1 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2465,1.5757,1.1688;-1.6965,-.0299,3.114;.1995,-.0907,1.8501;1.1747,1.2065,1.2524;1.7492,.8894,.5177;2.1122,4.4552,-.2401;1.4257,4.1049,.3382;1.7627,1.6315,1.8847;1.7439,5.283,-.5684;-2.4466,.453,3.5248;-2.034,1.1886,3.9879;-.4915,-.742,2.1001;-.0449,-1.5974,2.2966;-1.9231,-1.3754,-.0517;-1.4066,-1.0669,.738;-1.7043,-4.6059,.2398;-.526,2.0983,-2.1278;-.7613,2.3458,-1.1452;.4833,2.298,-2.2297;.5234,-3.2382,2.445;.1085,-3.5782,3.2439;-.0149,-3.6019,1.715;-1.0163,-3.9329,.2313;-1.4696,-3.0743,.0837;-.6632,1.0668,-2.225;2.678,.3615,-.8373;2.3142,-.4181,-1.3221;3.6044,.1652,-.6646;-.882,-.3649,-2.3519;-1.3037,-.6863,-1.5233;-.0092,-.8166,-2.3764;1.9552,2.5874,-2.2509;2.0552,3.2983,-1.5793;2.323,1.7904,-1.8114;1.254,-4.0452,-1.2653;.4004,-4.057,-.7825;1.9183,-4.1361,-.5745;-.9658,2.6776,.2721;-.2293,2.1967,.702;-1.8008,2.2676,.6105;1.5458,-1.6021,-2.2526;1.9678,-1.709,-3.1116;-3.8447,2.3003,1.3747;1.4494,-2.519,-1.8799;-3.0095,1.189,2.0419;-2.8402,-1.1441,.1309; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521580/Gau-419540.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521580/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF91/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 14H2OH3O CONF91 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 46 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 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 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 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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 4 5 6 6 6 10 10 12 12 13 14 14 14 14 16 17 17 17 18 19 20 20 22 23 23 25 26 26 26 27 29 29 31 32 32 35 35 35 38 38 41 41 40 43 45 10 12 4 12 5 8 39 26 7 9 33 11 45 13 15 20 15 24 30 46 23 18 19 25 38 32 21 22 23 24 36 29 27 28 34 41 30 31 41 33 34 36 37 44 39 40 42 44 1.6972 0.9618 0.9838 0.9821 1.7283 1.7295 0.982 0.9851 0.9624 1.8041 1.7255 0.9635 0.9636 1.7706 0.9622 1.7486 0.9848 1.6729 1.7428 0.9927 1.7635 1.739 0.9633 0.9624 1.0402 1.0339 1.0451 1.4699 1.5003 0.9623 0.9772 1.8204 0.9822 1.7465 1.4538 0.9875 0.9626 1.7655 1.6906 0.9837 0.9831 1.7465 0.983 0.9817 0.9807 0.9627 1.6568 0.979 0.9898 0.963 0.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 43 3 3 3 5 5 8 7 7 9 2 2 11 2 2 2 3 3 13 15 15 15 24 24 30 18 18 19 13 13 21 16 16 16 22 22 24 5 5 5 27 27 28 25 25 30 19 19 33 36 36 37 18 18 39 27 27 27 31 31 42 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 41 41 41 43 45 45 5 8 39 8 39 39 9 33 33 11 45 45 3 13 15 13 15 15 24 30 46 30 46 46 19 25 25 21 22 22 22 24 36 24 36 36 27 28 34 28 34 34 30 31 31 33 34 34 37 44 44 39 40 40 31 42 44 42 44 44 107.0439 104.2997 104.8318 110.1944 116.655 94.4908 106.0111 113.7701 115.6942 104.1538 101.1525 106.9363 104.4614 95.6348 102.9672 111.512 123.8502 100.1561 107.9216 107.8475 104.0023 96.0021 111.3911 105.6595 110.799 117.4877 113.8487 105.5406 107.0404 108.033 105.2301 96.1548 104.5473 120.8732 106.4197 122.3683 102.5568 92.2827 110.4451 115.3941 116.0743 94.4395 106.3602 107.0953 117.2273 108.2314 108.7295 104.5635 103.2766 101.804 104.0689 104.2597 107.2365 105.7692 101.9988 110.7005 106.3205 97.3966 111.6836 118.9138 112.1375 110.7905 105.9308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 4 4 12 12 17 17 20 14 17 26 14 29 6 26 23 4 1 35 1 10 4 4 12 12 17 17 20 14 17 26 14 29 6 26 23 4 1 35 1 2 3 5 13 15 18 19 22 24 25 27 30 31 33 34 36 39 40 44 45 2 3 5 13 15 18 19 22 24 25 27 30 31 33 34 36 39 40 44 45 12 12 26 20 14 38 32 23 23 29 41 29 41 32 32 35 38 38 41 10 12 12 26 20 14 38 32 23 23 29 41 29 41 32 32 35 38 38 41 10 7 1 6 24 1 5 3 1 13 1 1 4 2 1 1 4 2 3 1 4 7 1 6 24 1 5 3 1 13 1 1 4 2 1 1 4 2 3 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.9612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.6111 178.8947 169.5571 186.1642 175.2525 175.7584 170.3736 168.6411 179.0531 175.4366 179.1766 174.5093 173.6222 168.4108 173.2961 183.8464 180.8267 179.2146 174.9927 190.1171 176.9965 183.3873 182.2915 183.1957 177.9017 182.3861 173.4634 187.431 179.326 173.5543 174.2218 180.6643 182.9693 179.2249 176.1249 187.85 179.5246 180.9883 182.0442 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 40 40 43 43 43 43 45 45 5 5 5 8 8 8 39 39 39 3 3 3 8 8 8 39 39 39 3 3 5 5 8 8 7 7 9 9 11 11 11 45 45 45 2 2 2 3 3 3 13 13 13 2 2 3 3 15 15 15 15 15 30 30 30 46 46 46 15 15 24 24 46 46 18 18 19 19 18 18 25 25 19 19 25 25 13 13 13 21 21 21 16 16 22 22 24 24 5 5 27 27 28 28 5 5 5 28 28 28 34 34 34 25 25 25 30 30 30 36 36 36 37 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 4 4 4 4 4 4 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 10 10 10 10 38 38 38 38 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 26 26 26 38 38 38 38 38 38 32 32 32 32 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 32 32 32 32 38 38 38 38 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 2 11 2 11 18 39 18 39 2 13 15 2 13 15 2 13 15 27 28 34 27 28 34 27 28 34 18 40 18 40 18 40 19 34 19 34 3 13 15 3 13 15 24 30 46 24 30 46 24 30 46 21 22 21 22 21 22 16 22 36 16 22 36 16 22 36 25 31 25 31 25 31 30 31 30 31 33 34 33 34 39 40 39 40 16 24 36 16 24 36 37 44 37 44 37 44 19 33 19 33 19 33 31 42 44 31 42 44 31 42 44 27 42 44 27 42 44 27 31 42 27 31 42 -52.0599 53.7308 -164.463 -58.6722 -113.7941 136.0766 135.3615 25.2321 -167.1675 50.2846 -61.6929 68.9835 -73.5645 174.4581 -51.2624 166.1897 54.2123 24.3908 -101.7032 135.0739 152.7202 26.6262 -96.5967 -79.2187 154.6873 31.4644 -103.5995 10.7041 10.1905 124.4941 132.6906 -113.0058 34.2317 -70.2122 -73.8754 -178.3193 -29.0861 105.3807 -141.0921 73.9592 -151.574 -38.0468 -122.426 124.0045 -2.8561 119.7415 6.1721 -120.6885 5.9326 -107.6368 125.5026 -2.9118 102.9052 136.5607 -117.6223 -110.6491 -4.8321 128.6735 0.8921 -93.0982 -117.6705 114.5481 20.5578 18.8803 -108.9011 157.1086 -48.5509 66.3767 -153.0281 -38.1006 71.898 -173.1744 7.7566 -105.3469 121.1284 8.0249 -28.3068 78.7552 -141.3846 -34.3227 -48.6151 -161.0289 65.072 -47.3418 -121.6157 -4.609 106.4114 -15.7101 101.2966 -147.683 -113.0112 137.2122 15.5663 -94.2103 118.8579 9.0813 -61.0659 43.7802 55.8581 160.7042 177.5417 -77.6123 48.9579 165.0807 -68.9834 -177.6741 -61.5514 64.3845 -51.8737 64.2491 -169.815 27.4167 -89.6565 151.3255 -86.376 156.5508 37.5328 89.3672 -21.896 -143.4508 -21.4777 -132.7408 105.7044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 531 A 516 A 788 531 1447.9432164459 46 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= 516 RedAO= T EigKep= 1.54D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 70 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00073 0.00091 0.00163 0.00195 0.00281 0.00310 0.00340 0.00385 0.00415 0.00424 0.00451 0.00487 0.00565 0.00629 0.00655 0.00672 0.00756 0.00861 0.00924 0.00987 0.01050 0.01169 0.01380 0.01427 0.01555 0.01628 0.01811 0.02035 0.02146 0.02372 0.02457 0.02697 0.02900 0.02929 0.03078 0.03161 0.03219 0.03295 0.03338 0.03595 0.03695 0.03831 0.03981 0.04011 0.04093 0.04168 0.04254 0.04500 0.04506 0.04708 0.04840 0.04937 0.05102 0.05251 0.05397 0.05468 0.05620 0.05753 0.05764 0.05810 0.05896 0.05933 0.06020 0.06124 0.06190 0.06228 0.06511 0.06597 0.06646 0.06793 0.06842 0.06858 0.06887 0.06978 0.07081 0.07209 0.07234 0.07364 0.07497 0.07561 0.07706 0.07807 0.07965 0.08115 0.08229 0.08375 0.08715 0.09042 0.09420 0.09453 0.09639 0.10224 0.10929 0.11246 0.12131 0.12878 0.14846 0.15613 0.18971 0.31854 0.37013 0.38579 0.39416 0.42460 0.44466 0.45044 0.45817 0.46617 0.47193 0.47933 0.47966 0.49036 0.49417 0.49838 0.50061 0.50557 0.50776 0.51097 0.51624 0.53373 0.54806 0.54834 0.54902 0.54933 0.54993 0.55042 0.55114 0.55406 0.55498 0.56017 0.63048 -1.14751509e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 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 3.37786 1.82343 1.86281 1.85900 3.33669 3.45208 1.84941 1.86380 1.82623 3.76058 3.32914 1.84836 1.82475 3.44609 1.82362 3.34953 1.85626 3.28502 3.39874 1.86732 3.40798 3.28737 1.84271 1.82335 1.93560 1.93816 1.96745 2.92206 2.92694 1.82399 1.85077 3.47425 1.85475 3.37184 2.81150 1.86412 1.82424 3.40811 3.29005 1.86730 1.85954 3.34566 1.85735 1.85674 1.85566 1.82460 3.24782 1.83780 1.85937 1.82479 1.87122 2.07659 1.76304 1.86154 1.75175 1.74063 1.32871 1.84874 2.04412 2.38863 1.82649 1.60509 1.86421 1.83701 1.68104 1.94057 2.06971 2.11750 1.60954 1.88885 1.91431 1.81179 1.63211 1.88907 1.79895 1.85225 2.33390 1.90086 1.85635 1.85941 1.88710 1.91169 1.67390 1.83582 2.18015 1.86422 2.11851 1.87179 1.41488 1.98025 2.11176 2.01080 1.54128 1.85528 1.90409 2.03104 1.82172 1.89996 1.83051 1.75470 1.77664 1.81042 1.82829 1.91116 1.90064 1.82608 1.92483 1.86502 1.71568 1.97558 2.07112 1.98374 1.86470 1.85199 3.13020 2.99362 3.07566 2.90863 3.11924 3.07734 3.06982 2.99842 2.86165 3.07730 3.05928 3.08483 3.05180 2.92862 2.93564 3.06651 3.45070 3.16684 3.09211 2.91303 3.36194 3.13768 3.21824 3.20879 3.25671 3.14080 3.18771 2.94254 3.33401 3.14210 3.03466 3.15420 3.14698 3.28315 3.08949 3.09964 3.26630 3.12177 3.16103 3.28329 -0.83453 1.03307 -3.03097 -1.16337 -1.68722 2.61891 2.56288 0.58583 -2.88384 0.84645 -1.13155 1.49293 -1.05996 -3.03796 -0.87490 2.85539 0.87739 0.38318 -1.91930 2.30645 2.20864 -0.09384 -2.15127 -1.00896 2.97175 0.91431 -1.88650 0.12260 -0.18545 1.82364 2.75504 -1.51904 1.19030 -0.60077 -0.63209 -2.42316 -0.56565 1.92348 -2.51772 1.40005 -2.39402 -0.55202 -1.89785 2.49762 0.46585 2.26736 0.37965 -1.65212 0.23927 -1.64844 2.60297 -0.43533 1.42550 2.17232 -2.25004 -2.10525 -0.24442 2.41192 0.01760 -1.42498 -1.98090 1.90796 0.46538 0.52930 -1.86502 2.97559 -1.06184 0.92058 -2.79381 -0.81139 0.87196 2.85438 0.11276 -1.82891 2.09700 0.15533 -0.43862 1.41180 -2.41101 -0.56058 -0.75929 -2.75114 1.23314 -0.75871 -2.25593 -0.05258 1.89758 -0.31899 1.88436 -2.44867 -1.86599 2.40884 0.31609 -1.69227 2.13864 0.13028 -1.22654 0.55043 0.88504 2.66202 3.03111 -1.47510 0.85717 2.93256 -1.12338 -3.02652 -0.95113 1.27612 -0.82687 1.24852 -2.80742 0.43215 -1.66288 2.57371 -1.48325 2.70491 0.65831 1.51434 -0.38051 -2.49693 -0.47115 -2.36600 1.80076 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 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0.00011 0.00022 -0.00016 -0.00017 -0.00021 -0.00022 0.00013 0.00018 0.00009 0.00014 -0.00002 0.00004 -0.00003 0.00004 0.00074 -0.00010 0.00046 0.00073 -0.00011 0.00045 0.00033 0.00046 -0.00024 -0.00011 -0.00062 -0.00049 0.00001 0.00021 0.00035 0.00054 0.00019 0.00038 -0.00020 -0.00049 -0.00028 -0.00014 -0.00043 -0.00022 -0.00027 -0.00056 -0.00035 0.00020 0.00053 0.00040 0.00020 0.00053 0.00039 0.00019 0.00033 0.00032 0.00039 0.00053 0.00052 0.00001 0.00000 0.00001 -0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00043 0.00011 0.00003 0.00000 0.00003 -0.00001 0.00005 -0.00001 0.00008 0.00012 -0.00002 0.00015 -0.00003 0.00002 0.00000 -0.00000 -0.00000 0.00002 0.00004 0.00001 -0.00000 0.00000 -0.00003 -0.00001 0.00033 -0.00009 -0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00000 0.00007 -0.00001 0.00001 -0.00003 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00021 -0.00012 0.00002 -0.00009 0.00007 -0.00001 0.00002 -0.00005 0.00002 -0.00004 -0.00003 -0.00016 0.00001 0.00001 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0.00003 0.00002 0.00002 0.00006 0.00003 0.00012 0.00009 0.00033 0.00019 0.00039 0.00014 0.00000 0.00021 -0.00005 -0.00000 -0.00003 0.00016 0.00020 0.00018 0.00009 0.00013 0.00011 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 -0.00015 -0.00003 0.00009 -0.00011 0.00002 0.00013 -0.00024 -0.00012 -0.00000 0.00000 0.00006 -0.00012 -0.00006 -0.00004 0.00001 -0.00004 -0.00008 0.00001 -0.00003 0.00005 0.00006 0.00002 0.00002 -0.00012 -0.00011 -0.00010 -0.00008 0.00003 -0.00004 0.00004 0.00014 0.00006 0.00014 0.00025 0.00019 0.00012 0.00005 0.00016 0.00010 -0.00007 -0.00005 0.00001 0.00004 -0.00004 -0.00001 0.00014 0.00015 0.00018 0.00017 0.00018 0.00022 0.00005 0.00006 0.00010 -0.00003 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00038 -0.00032 -0.00037 -0.00043 -0.00037 -0.00042 -0.00008 -0.00000 -0.00002 0.00001 -0.00006 -0.00036 0.00002 -0.00001 -0.00000 0.00074 0.00006 0.00004 0.00001 -0.00006 0.00000 0.00021 -0.00003 0.00001 0.00033 -0.00001 0.00020 0.00017 0.00002 -0.00000 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-0.00010 0.00003 -0.00025 -0.00000 -0.00022 -0.00050 -0.00026 0.00017 0.00053 0.00039 0.00018 0.00054 0.00040 -0.00018 0.00001 -0.00005 -0.00003 0.00016 0.00010 3.37778 1.82342 1.86278 1.85901 3.33663 3.45172 1.84943 1.86378 1.82623 3.76132 3.32920 1.84841 1.82476 3.44603 1.82362 3.34974 1.85623 3.28503 3.39908 1.86731 3.40818 3.28754 1.84273 1.82335 1.93560 1.93815 1.96744 2.92211 2.92690 1.82399 1.85079 3.47417 1.85473 3.37235 2.81148 1.86409 1.82424 3.40807 3.29021 1.86727 1.85952 3.34587 1.85735 1.85675 1.85562 1.82461 3.24786 1.83779 1.85938 1.82478 1.87120 2.07671 1.76302 1.86161 1.75189 1.74108 1.32891 1.84873 2.04416 2.38856 1.82642 1.60492 1.86402 1.83699 1.68103 1.94045 2.06952 2.11813 1.60928 1.88892 1.91388 1.81177 1.63232 1.88942 1.79896 1.85172 2.33406 1.90087 1.85632 1.85951 1.88707 1.91171 1.67388 1.83584 2.17943 1.86423 2.11885 1.87148 1.41497 1.98084 2.11215 2.01064 1.54136 1.85531 1.90392 2.03084 1.82166 1.90013 1.83052 1.75492 1.77665 1.81042 1.82831 1.91093 1.90067 1.82600 1.92489 1.86495 1.71544 1.97546 2.07139 1.98363 1.86481 1.85208 3.13019 2.99388 3.07567 2.90849 3.11948 3.07740 3.06975 2.99872 2.86173 3.07725 3.05917 3.08479 3.05176 2.92834 2.93562 3.06638 3.45063 3.16667 3.09196 2.91298 3.36142 3.13766 3.21834 3.20892 3.25668 3.14074 3.18756 2.94253 3.33415 3.14211 3.03488 3.15445 3.14700 3.28301 3.08932 3.09982 3.26644 3.12170 3.16076 3.28338 -0.83488 1.03267 -3.03153 -1.16398 -1.68713 2.61915 2.56282 0.58592 -2.88348 0.84598 -1.13173 1.49316 -1.06056 -3.03827 -0.87451 2.85495 0.87724 0.38336 -1.91944 2.30653 2.20938 -0.09342 -2.15063 -1.00904 2.97135 0.91413 -1.88654 0.12253 -0.18527 1.82379 2.75409 -1.52003 1.19041 -0.60068 -0.63184 -2.42293 -0.56587 1.92390 -2.51731 1.39975 -2.39367 -0.55169 -1.89830 2.49766 0.46566 2.26733 0.38011 -1.65190 0.23942 -1.64781 2.60337 -0.43560 1.42522 2.17284 -2.24953 -2.10524 -0.24442 2.41063 0.01754 -1.42512 -1.98179 1.90830 0.46564 0.52760 -1.86550 2.97503 -1.06193 0.92065 -2.79411 -0.81152 0.87203 2.85461 0.11256 -1.82916 2.09679 0.15508 -0.43845 1.41204 -2.41090 -0.56041 -0.75943 -2.75120 1.23302 -0.75875 -2.25516 -0.05273 1.89807 -0.31812 1.88431 -2.44807 -1.86540 2.40949 0.31597 -1.69233 2.13819 0.12989 -1.22661 0.55059 0.88539 2.66260 3.03126 -1.47473 0.85710 2.93222 -1.12348 -3.02649 -0.95138 1.27611 -0.82710 1.24801 -2.80768 0.43232 -1.66234 2.57410 -1.48307 2.70545 0.65871 1.51416 -0.38049 -2.49698 -0.47118 -2.36584 1.80086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001506 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.686265e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 4 5 6 6 6 10 10 12 12 13 14 14 14 14 16 17 17 17 18 19 20 20 22 23 23 25 26 26 26 27 29 29 31 32 32 35 35 35 38 38 41 41 40 43 45 10 12 4 12 5 8 39 26 7 9 33 11 45 13 15 20 15 24 30 46 23 18 19 25 38 32 21 22 23 24 36 29 27 28 34 41 30 31 41 33 34 36 37 44 39 40 42 44 1.7875 0.9649 0.9858 0.9837 1.7657 1.8268 0.9787 0.9863 0.9664 1.99 1.7617 0.9781 0.9656 1.8236 0.965 1.7725 0.9823 1.7384 1.7985 0.9881 1.8034 1.7396 0.9751 0.9649 1.0243 1.0256 1.0411 1.5463 1.5489 0.9652 0.9794 1.8385 0.9815 1.7843 1.4878 0.9864 0.9653 1.8035 1.741 0.9881 0.984 1.7704 0.9829 0.9825 0.982 0.9655 1.7187 0.9725 0.9839 0.9656 0.9902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 43 3 3 3 5 5 8 7 7 9 2 2 11 2 2 2 3 3 13 15 15 15 24 24 30 18 18 19 13 13 21 16 16 16 22 22 24 5 5 5 27 27 28 25 25 30 19 19 33 36 36 37 18 18 39 27 27 27 31 31 42 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 4 12 12 17 17 20 14 17 26 14 29 6 26 23 4 1 35 1 10 4 4 12 12 17 17 20 14 17 26 14 29 6 26 23 4 1 35 2 3 5 13 15 18 19 22 24 25 27 30 31 33 34 36 39 40 44 45 2 3 5 13 15 18 19 22 24 25 27 30 31 33 34 36 39 40 44 12 12 26 20 14 38 32 23 23 29 41 29 41 32 32 35 38 38 41 10 12 12 26 20 14 38 32 23 23 29 41 29 41 32 32 35 38 38 41 7 1 6 24 1 5 3 1 13 1 1 4 2 1 1 4 2 3 1 4 7 1 6 24 1 5 3 1 13 1 1 4 2 1 1 4 2 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.3471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.5219 176.2226 166.6524 178.7191 176.3186 175.8878 171.7967 163.9603 176.3161 175.2837 176.7475 174.8552 167.7974 168.1997 175.6983 197.7103 181.4467 177.1649 166.9041 192.6248 179.7761 184.3914 183.8503 186.5955 179.9547 182.6424 168.5953 191.0247 180.0289 173.8731 180.7224 180.3086 188.1107 177.0149 177.5965 187.1453 178.8645 181.1136 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 40 40 43 43 43 43 45 45 5 5 5 8 8 8 39 39 39 3 3 3 8 8 8 39 39 39 3 3 5 5 8 8 7 7 9 9 11 11 11 45 45 45 2 2 2 3 3 3 13 13 13 2 2 3 3 15 15 15 15 15 30 30 30 46 46 46 15 15 24 24 46 46 18 18 19 19 18 18 25 25 19 19 25 25 13 13 13 21 21 21 16 16 22 22 24 24 5 5 27 27 28 28 5 5 5 28 28 28 34 34 34 25 25 25 30 30 30 36 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 4 4 4 4 4 4 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 10 10 10 10 38 38 38 38 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 26 26 26 38 38 38 38 38 38 32 32 32 32 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 32 32 32 32 38 38 38 38 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 2 11 2 11 18 39 18 39 2 13 15 2 13 15 2 13 15 27 28 34 27 28 34 27 28 34 18 40 18 40 18 40 19 34 19 34 3 13 15 3 13 15 24 30 46 24 30 46 24 30 46 21 22 21 22 21 22 16 22 36 16 22 36 16 22 36 25 31 25 31 25 31 30 31 30 31 33 34 33 34 39 40 39 40 16 24 36 16 24 36 37 44 37 44 37 44 19 33 19 33 19 33 31 42 44 31 42 44 31 42 44 27 42 44 27 42 44 27 31 42 27 31 -47.815 59.1907 -173.6619 -66.6562 -96.6703 150.0527 146.8424 33.5654 -165.2319 48.4982 -64.8329 85.5384 -60.7315 -174.0626 -50.1283 163.6018 50.2708 21.9544 -109.9679 132.1499 126.546 -5.3764 -123.2585 -57.8092 170.2685 52.3863 -108.0883 7.0245 -10.6258 104.4871 157.8524 -87.0347 68.199 -34.4216 -36.2163 -138.8369 -32.4091 110.2071 -144.2546 80.2168 -137.167 -31.6286 -108.7387 143.1033 26.6913 129.9103 21.7523 -94.6597 13.7093 -94.4487 149.1393 -24.9425 81.6751 124.4645 -128.9179 -120.6219 -14.0043 138.193 1.0083 -81.6452 -113.4974 109.318 26.6645 30.3266 -106.858 170.4885 -60.8389 52.7452 -160.0734 -46.4893 49.9598 163.5439 6.4606 -104.7888 120.149 8.8996 -25.1312 80.8904 -138.1404 -32.1188 -43.5038 -157.6285 70.654 -43.4707 -129.2553 -3.0127 108.7231 -18.2766 107.966 -140.2982 -106.9131 138.0165 18.1107 -96.9597 122.5351 7.4647 -70.2758 31.5376 50.709 152.5223 173.6697 -84.5169 49.1122 168.0234 -64.3649 -173.407 -54.4958 73.116 -47.3764 71.5348 -160.8534 24.7602 -95.2757 147.4626 -84.9841 154.9799 37.7182 86.7652 -21.8015 -143.0637 -26.9951 -135.5617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0477939348 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 0 239.99100000000004 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1.772494 2.304205 3.262511 4.084459 3.033787 2.858894 5.609034 5.044219 4.189699 5.743839 5.562829 5.791872 5.350020 5.211312 4.367735 4.964513 6.660266 6.651591 7.490153 5.131258 4.304064 5.707219 6.879239 6.679461 6.805199 7.157808 6.424132 7.421491 3.123225 3.314935 2.200026 6.872983 7.768645 1.564643 6.884992 0.000000 1.913975 3.110112 3.563724 4.739427 4.935963 6.459067 5.766425 5.501789 6.260546 3.376582 4.167565 3.075387 3.647517 0.975120 1.537255 3.984587 4.060908 3.584163 4.834393 4.777006 5.277916 4.272483 3.545909 2.575678 3.544502 5.651757 5.335520 6.532131 3.177753 2.253140 3.775262 6.098671 6.231452 5.912732 5.322224 4.596445 5.794369 3.371639 3.537584 2.622433 5.075717 5.907593 2.687539 5.032153 2.285924 0.000000 H31O15(1+) 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0811,3.3085,1.6302;1.1494,3.0322,-1.074;.1848,.9007,-1.5794;-1.5152,.3166,-1.905;-1.4058,-.6494,-1.7391;-4.3216,.3222,-1.3772;-3.3728,.4396,-1.584;-1.542,.4193,-2.8656;-4.5335,1.0515,-.7808;1.2024,3.9683,-.7761;.6013,4.4532,-1.3546;1.0384,1.2835,-1.2919;1.7624,.7751,-1.7188;1.4866,.8954,1.3652;1.2697,.9893,.4057;4.6796,-.0046,1.0852;-2.3474,-.3244,1.9176;-2.2163,.5538,1.4071;-2.8386,-.9592,1.2791;3.2852,-.0946,-2.1179;3.877,.4957,-2.6005;3.6329,-.1144,-1.2025;3.8721,-.2462,.6155;3.1376,.2456,1.0421;-1.3965,-.7113,2.0909;-1.2996,-2.3518,-1.2984;-.5804,-2.6799,-.7083;-1.3479,-2.9715,-2.037;-.003,-1.1756,2.3278;.5617,-.4318,2.005;.1911,-1.9232,1.7181;-3.5591,-1.8294,.2196;-3.9782,-1.1316,-.3313;-2.8066,-2.1402,-.3305;3.2126,-2.86,.0053;3.4763,-1.9502,.2639;3.3665,-2.8993,-.9471;-1.9986,1.8258,.5553;-1.712,1.494,-.3128;-1.2535,2.3561,.9183;.5686,-3.1596,.5085;.435,-4.0629,.8228;-.1309,4.0405,2.2221;1.5349,-3.0788,.3076;.4813,3.7057,.8216;1.153,1.7273,1.7492; 0.3074894 0.2435525 0.1889819 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= 46 MxSgA2= 46. 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= 516 RedAO= T EigKep= 1.41D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 523 523 524 524 MxSgAt= 46 MxSgA2= 46. 1 7.33920522e-01 6.71063606e-01 -2.46144700e+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 46 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 1 0.000035569 -0.001497305 -0.002522768 0.002135189 -0.001699056 -0.001789481 0.000871775 0.001146601 -0.000200392 -0.002023360 0.000685605 -0.000497664 0.000996342 -0.000029382 -0.001232273 0.002023840 -0.000330223 -0.000823495 -0.002287897 -0.002095657 0.002697382 0.001793119 0.001393515 0.002087229 -0.000506991 0.002710838 -0.000933700 -0.002780215 -0.000455894 0.000468242 0.000774330 0.002321638 0.002641298 -0.000477565 -0.000550998 0.001032710 0.000314327 0.000401520 -0.000060920 0.000538609 -0.000701715 -0.001474179 -0.000279728 0.000402364 0.000960394 -0.001691349 -0.002280974 -0.000090168 0.000063571 0.000839252 -0.001000401 0.000274410 -0.000516431 -0.002475492 -0.002847424 -0.000407848 0.000251930 0.002642076 0.000692431 -0.000074157 -0.000533097 -0.001380700 0.003273815 -0.001736054 -0.001376660 -0.002961387 0.002054445 -0.000273978 0.000517892 -0.001247767 0.002129370 -0.000370214 0.000121381 0.002608494 0.000108437 -0.000920741 0.001225167 0.000204918 -0.000305970 -0.001157066 -0.000856754 0.002693087 -0.000314280 0.000700986 -0.001435661 -0.001169058 -0.002094129 -0.000879051 -0.001233346 0.001515109 0.001502099 -0.001063105 0.000003487 0.002060114 0.000931143 -0.001847030 0.000368087 0.000824349 0.000175396 0.000727363 -0.001506542 0.000788003 0.000556026 -0.001021511 -0.002059430 -0.002478601 -0.000137429 0.001676733 0.002739275 -0.000926269 0.001810622 -0.000073872 0.002502746 0.001408366 0.001903719 -0.001345422 0.001213905 -0.000009185 0.000026149 0.000013162 -0.000746617 0.000580358 0.000436187 0.001277682 -0.000127005 -0.002552499 -0.002755484 0.002692773 0.000276446 -0.000103718 0.000271750 -0.000445246 0.000060285 -0.001481534 0.001799729 -0.002406369 0.000693327 0.000299401 0.003273815 0.001450722 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67000919770 -1147.67001002161 -0.000000823909 -1147.67001002407 -0.000000002460 -1147.67001002968 -0.000000005615 -1147.67001003007 -0.000000000386 -1147.67001003 5 1.143705528090e+03 -5.616661590107e+03 1.863024089972e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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) PT96188.100S Tue Nov 5 19:27:07 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 46 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 H -0.784368 0.416928 0.442411 -0.734408 0.425859 -0.615910 0.325754 0.328932 0.309690 -0.725759 0.308841 -0.900829 0.477287 -0.725493 0.427842 0.350229 -0.714736 0.496317 0.475174 -0.719736 0.312930 0.407492 -0.746185 0.399761 0.498895 -0.759564 0.439638 0.348229 -0.791054 0.425420 0.420101 -0.768470 0.408065 0.388943 -0.723921 0.416042 0.307373 -0.815061 0.384462 0.477421 -0.820478 0.332553 0.335430 0.500701 0.435686 0.321566 1.00000 -19.16802 -19.13971 -19.13518 -19.13497 -19.13406 -19.13140 -19.13110 -19.12866 -19.12814 -19.12811 -19.12570 -19.12550 -19.12397 -19.12391 -19.12348 -1.07323 -1.03638 -1.03179 -1.03036 -1.02523 -1.02070 -1.02033 -1.01771 -1.01650 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0.30913 0.31322 0.31584 0.32519 0.33285 0.33885 0.34856 0.35822 0.37263 0.38268 0.39935 0.40351 0.41648 0.42121 0.43011 0.44215 0.44664 0.45615 0.46165 0.46974 0.47359 0.48949 0.50058 0.50479 0.52114 0.52232 0.52766 0.53317 0.54495 0.54867 0.55416 0.55778 0.56509 0.56940 0.57883 0.58737 0.59093 0.59938 0.60120 0.61081 0.61826 0.62177 0.62726 0.64330 0.64502 0.64921 0.65852 0.66526 0.67699 0.68248 0.69810 0.69978 0.71491 0.72043 0.73039 0.92693 0.93535 0.94805 0.95476 0.95807 0.96289 0.97508 0.97803 0.98129 0.99258 1.00175 1.00453 1.01121 1.01802 1.02387 1.03315 1.03579 1.04042 1.04404 1.04666 1.05367 1.06198 1.06718 1.07254 1.07400 1.08448 1.09410 1.09591 1.09901 1.09939 1.10725 1.11019 1.11559 1.12469 1.12762 1.13134 1.13993 1.14660 1.14755 1.15849 1.16575 1.17972 1.18338 1.19162 1.19766 1.22974 1.23379 1.24924 1.26780 1.27100 1.27962 1.28520 1.28909 1.30075 1.30419 1.31229 1.31525 1.32149 1.33014 1.34109 1.34324 1.34972 1.36158 1.36740 1.36942 1.37274 1.38121 1.38558 1.39069 1.40495 1.40819 1.42199 1.43099 1.43254 1.44465 1.45889 1.46547 1.46737 1.48563 1.49732 1.50031 1.51555 1.52427 1.54345 1.55082 1.55663 1.56248 1.57834 1.58408 1.58611 1.58840 1.59716 1.60416 1.61189 1.61798 1.62521 1.63140 1.64266 1.64749 1.65575 1.66885 1.68297 1.70340 1.70530 1.71218 1.73292 1.73597 1.74354 1.74612 1.75994 1.77316 1.78133 1.79050 1.80005 1.81689 1.81964 1.84262 1.84567 1.85785 1.86843 1.91654 2.00882 2.01924 2.02419 2.03007 2.04026 2.04267 2.04996 2.05434 2.06279 2.15544 2.17414 2.20659 2.23248 2.23762 2.27492 2.28515 2.29201 2.30090 2.30459 2.30790 2.31587 2.33828 2.34976 2.35473 2.36471 2.40451 2.42451 2.43544 2.46153 2.48671 2.49654 2.52706 2.54735 2.56672 2.58895 2.59623 2.59915 2.60803 2.61784 2.64269 2.64920 2.66162 2.69035 2.70084 2.71035 2.72648 2.73131 2.74319 2.74560 2.76541 2.77249 2.78163 2.79031 2.80220 2.81256 2.82354 2.83550 2.85329 2.87253 2.89616 2.90260 2.92298 2.97021 3.07021 3.07819 3.08063 3.08288 3.08862 3.09670 3.10142 3.10566 3.10948 3.11487 3.11965 3.12319 3.12393 3.12662 3.13745 3.13981 3.14007 3.14635 3.14986 3.15802 3.15905 3.16415 3.17152 3.17586 3.18044 3.18851 3.19851 3.20410 3.28087 3.29091 3.29334 3.30314 3.30671 3.30969 3.31090 3.31499 3.32345 3.32991 3.33119 3.33498 3.34969 3.35678 3.35901 3.39667 3.51888 3.67015 3.68270 3.69560 3.70532 3.71024 3.72090 3.72680 3.72827 3.72992 3.73724 3.74635 3.75103 3.76938 3.81226 3.89368 3.89426 3.89750 3.90475 3.91160 3.91910 3.92215 3.93248 3.93513 3.93972 3.95033 3.95280 3.96227 3.97236 3.98719 4.00456 4.97542 4.99743 5.00015 5.00937 5.01428 5.01686 5.02137 5.03193 5.04119 5.05191 5.05831 5.11451 5.12783 5.15936 5.20399 5.37055 5.38447 5.39162 5.39902 5.40435 5.41182 5.44727 5.45752 5.46466 5.47333 5.48691 5.50914 5.52250 5.53265 5.63090 5.63841 5.64933 5.65775 5.66768 5.67368 5.67463 5.68525 5.70365 5.71425 5.71571 5.73712 5.74673 5.75138 5.77575 5.79589 49.87704 49.88024 49.88398 49.89483 49.89901 49.90800 49.91485 49.91993 49.92335 49.93831 49.94780 49.94899 49.95331 49.97531 49.98420 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 46 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 H -0.775622 0.418398 0.424112 -0.731886 0.431697 -0.676242 0.371774 0.332089 0.307707 -0.729877 0.316171 -0.888325 0.463896 -0.776875 0.429914 0.359877 -0.650706 0.460401 0.478940 -0.720183 0.324191 0.394127 -0.744992 0.390078 0.490097 -0.766656 0.434380 0.343834 -0.800873 0.429959 0.420839 -0.765279 0.399949 0.390956 -0.722421 0.406849 0.311716 -0.746459 0.355604 0.452267 -0.797750 0.336112 0.355144 0.477439 0.408136 0.377494 1.00000 1.58142927e+00 6.65470010e-01 -2.45892599e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0196 1.6915 -6.2500 7.6210 -89.2158 -64.8907 -86.4736 -5.5978 2.0816 10.5664 -9.0224 15.3027 -6.2802 -5.5978 2.0816 10.5664 218.1711 -2.7288 -71.9495 -35.4831 53.5820 -1.4915 21.4415 30.9032 -9.8629 -3.8947 -3261.4421 -1838.8451 -1179.0667 -87.2542 -146.4893 -117.4121 137.5441 20.1358 85.3651 -1228.5606 -773.0020 -438.7578 47.3809 10.5700 37.6858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.67001 7.214E-9 1.106E-5 8.6432472,-1.4496437,-7.1936035,-7.5763053,-5.283186,5.473514 C01 [X(H31O15)] 0.8675289 -1.2407947 2.5880317 -0.000001618 0.000007577 -0.000016231 -0.000006949 0.000004961 -0.000006990 -0.000014776 -0.000004155 -0.000004254 0.000029000 -0.000009544 0.000002919 -0.000013022 0.000007066 0.000006924 0.000016791 0.000009600 -0.000013363 -0.000003480 -0.000015191 0.000014146 -0.000009795 0.000013932 0.000002156 -0.000007239 -0.000002295 -0.000008095 0.000007176 -0.000009397 0.000001544 -0.000013526 0.000012895 -0.000007556 0.000017587 -0.000013855 0.000010356 0.000002630 0.000016373 0.000010184 0.000026494 -0.000011612 0.000024713 -0.000024019 0.000021059 -0.000018654 -0.000006773 0.000004086 0.000023884 0.000004844 -0.000006116 -0.000007946 -0.000002629 0.000008242 0.000003212 -0.000003150 0.000003095 -0.000000488 -0.000002357 0.000007088 0.000004377 -0.000000955 0.000000099 0.000006234 -0.000007309 -0.000016854 -0.000001109 -0.000010000 0.000012712 -0.000018933 -0.000007511 -0.000022409 -0.000001544 0.000001801 -0.000028484 -0.000009203 0.000001550 0.000004986 -0.000009077 -0.000005053 -0.000002056 0.000004829 0.000003963 -0.000001741 0.000002292 0.000007599 0.000019971 0.000001259 -0.000001854 -0.000012194 -0.000002944 -0.000004128 -0.000004185 0.000003575 -0.000002996 -0.000001191 0.000002550 -0.000000599 0.000003618 -0.000008120 0.000010162 -0.000011647 0.000001934 -0.000016050 -0.000008845 0.000018230 0.000037792 0.000007048 -0.000007667 0.000011908 0.000001515 0.000000977 0.000006362 0.000014276 -0.000012715 -0.000015510 0.000002710 0.000000589 -0.000007389 -0.000013174 0.000001670 0.000014666 0.000002433 -0.000003888 0.000006851 -0.000010909 0.000006038 -0.000006164 -0.000002597 -0.000005891 -0.000007952 -0.000006765 0.000009369 0.000004078 0.000015070 0.000008346 -0.000008447 0.000014807 -0.000007641 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3629,1.1549,1.0173;-1.5645,.0466,3.0341;.4557,.1633,1.7556;1.5188,1.5308,1.1752;2.0132,1.0768,.4526;1.8843,4.1478,.0925;1.7017,3.3065,.5568;2.1317,1.5887,1.9202;1.0389,4.6144,.0909;-2.4073,.3406,3.4476;-2.1641,1.0746,4.0251;-.2244,-.49,2.0172;.2209,-1.3517,2.172;-1.9494,-1.0363,-.0169;-1.2814,-.8047,.6734;-1.9985,-4.3386,.4019;-.519,2.0897,-2.1791;-.7769,2.286,-1.2074;.4787,2.312,-2.2636;.6756,-3.0889,2.2728;.4672,-3.4265,3.1528;-.0451,-3.4154,1.6956;-1.2962,-3.6775,.3742;-1.7276,-2.8121,.206;-.6349,1.064,-2.315;2.8035,.3582,-.9483;2.4173,-.4283,-1.4015;3.7447,.1732,-.8396;-.8608,-.4016,-2.4349;-1.2757,-.6571,-1.5753;.0108,-.8584,-2.4404;1.9881,2.6596,-2.2602;2.0229,3.302,-1.5172;2.3814,1.8429,-1.8811;1.0364,-4.0214,-1.0679;.183,-3.9333,-.5902;1.69,-4.1836,-.376;-1.079,2.544,.2869;-.3259,2.1518,.761;-1.8811,2.0459,.5638;1.5786,-1.6673,-2.2917;1.9914,-1.8714,-3.1405;-4.207,1.6225,1.0207;1.4114,-2.5382,-1.8511;-3.1641,.9236,1.9546;-2.6818,-.42,.1693; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2OH3O CONF91 water EM64L-G16RevC.01 132 C1[X(H31O15)] 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3629,1.1549,1.0173;-1.5645,.0466,3.0341;.4557,.1633,1.7556;1.5188,1.5308,1.1752;2.0132,1.0768,.4526;1.8843,4.1478,.0925;1.7017,3.3065,.5568;2.1317,1.5887,1.9202;1.0389,4.6144,.0909;-2.4073,.3406,3.4476;-2.1641,1.0746,4.0251;-.2244,-.49,2.0172;.2209,-1.3517,2.172;-1.9494,-1.0363,-.0169;-1.2814,-.8047,.6734;-1.9985,-4.3386,.4019;-.519,2.0897,-2.1791;-.7769,2.286,-1.2074;.4787,2.312,-2.2636;.6756,-3.0889,2.2728;.4672,-3.4265,3.1528;-.0451,-3.4154,1.6956;-1.2962,-3.6775,.3742;-1.7276,-2.8121,.206;-.6349,1.064,-2.315;2.8035,.3582,-.9483;2.4173,-.4283,-1.4015;3.7447,.1732,-.8396;-.8608,-.4016,-2.4349;-1.2757,-.6571,-1.5753;.0108,-.8584,-2.4404;1.9881,2.6596,-2.2602;2.0229,3.302,-1.5172;2.3814,1.8429,-1.8811;1.0364,-4.0214,-1.0679;.183,-3.9333,-.5902;1.69,-4.1836,-.376;-1.079,2.544,.2869;-.3259,2.1518,.761;-1.8811,2.0459,.5638;1.5786,-1.6673,-2.2917;1.9914,-1.8714,-3.1405;-4.207,1.6225,1.0207;1.4114,-2.5382,-1.8511;-3.1641,.9236,1.9546;-2.6818,-.42,.1693; Optimization 14H2OH3O CONF91 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 46 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF91/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 4 5 6 6 6 10 10 12 12 13 14 14 14 14 16 17 17 17 18 19 20 20 22 23 23 25 26 26 26 27 29 29 31 32 32 35 35 35 38 38 41 41 40 43 45 10 12 4 12 5 8 39 26 7 9 33 11 45 13 15 20 15 24 30 46 23 18 19 25 38 32 21 22 23 24 36 29 27 28 34 41 30 31 41 33 34 36 37 44 39 40 42 44 1.7875 0.9649 0.9858 0.9837 1.7657 1.8268 0.9787 0.9863 0.9664 1.99 1.7617 0.9781 0.9656 1.8236 0.965 1.7725 0.9823 1.7384 1.7985 0.9881 1.8034 1.7396 0.9751 0.9649 1.0243 1.0256 1.0411 1.5463 1.5489 0.9652 0.9794 1.8385 0.9815 1.7843 1.4878 0.9864 0.9653 1.8035 1.741 0.9881 0.984 1.7704 0.9829 0.9825 0.982 0.9655 1.7187 0.9725 0.9839 0.9656 0.9902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 40 40 43 3 3 3 5 5 8 7 7 9 2 2 11 2 2 2 3 3 13 15 15 15 24 24 30 18 18 19 13 13 21 16 16 16 22 22 24 5 5 5 27 27 28 25 25 30 19 19 33 36 36 37 18 18 39 27 27 27 31 31 42 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 41 41 41 43 45 45 5 8 39 8 39 39 9 33 33 11 45 45 3 13 15 13 15 15 24 30 46 30 46 46 19 25 25 21 22 22 22 24 36 24 36 36 27 28 34 28 34 34 30 31 31 33 34 34 37 44 44 39 40 40 31 42 44 42 44 44 118.9798 101.0145 106.6583 100.3676 99.7308 76.1295 105.9253 117.1197 136.8584 104.65 91.9648 106.8112 105.2527 96.3166 111.1866 118.5859 121.3236 92.2198 108.2234 109.682 103.808 93.5129 108.2358 103.0721 106.1261 133.7225 108.9112 106.361 106.5363 108.123 109.532 95.9077 105.1849 124.9132 106.812 121.3818 107.2458 81.0669 113.4598 120.9951 115.2103 88.3088 106.2998 109.0964 116.3699 104.3768 108.8596 104.8804 100.5368 101.7938 103.7296 104.7534 109.5015 108.8986 104.6266 110.2845 106.8577 98.3015 113.1927 118.6667 113.6597 106.8395 106.1114 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 4 4 12 12 17 17 20 14 17 26 14 29 6 26 23 4 1 35 1 10 4 4 12 12 17 17 20 14 17 26 14 29 6 26 23 4 1 35 1 2 3 5 13 15 18 19 22 24 25 27 30 31 33 34 36 39 40 44 45 2 3 5 13 15 18 19 22 24 25 27 30 31 33 34 36 39 40 44 45 12 12 26 20 14 38 32 23 23 29 41 29 41 32 32 35 38 38 41 10 12 12 26 20 14 38 32 23 23 29 41 29 41 32 32 35 38 38 41 10 7 1 6 24 1 5 3 1 13 1 1 4 2 1 1 4 2 3 1 4 7 1 6 24 1 5 3 1 13 1 1 4 2 1 1 4 2 3 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.3471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.5219 176.2226 166.6524 178.7191 176.3186 175.8878 171.7967 163.9603 176.3161 175.2837 176.7475 174.8552 167.7974 168.1997 175.6983 197.7103 181.4467 177.1649 166.9041 192.6248 179.7761 184.3914 183.8503 186.5955 179.9547 182.6424 168.5953 191.0247 180.0289 173.8731 180.7224 180.3086 188.1107 177.0149 177.5965 187.1453 178.8645 181.1136 188.1188 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 40 40 43 43 43 43 45 45 5 5 5 8 8 8 39 39 39 3 3 3 8 8 8 39 39 39 3 3 5 5 8 8 7 7 9 9 11 11 11 45 45 45 2 2 2 3 3 3 13 13 13 2 2 3 3 15 15 15 15 15 30 30 30 46 46 46 15 15 24 24 46 46 18 18 19 19 18 18 25 25 19 19 25 25 13 13 13 21 21 21 16 16 22 22 24 24 5 5 27 27 28 28 5 5 5 28 28 28 34 34 34 25 25 25 30 30 30 36 36 36 37 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 4 4 4 4 4 4 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 10 10 10 10 38 38 38 38 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 26 26 26 38 38 38 38 38 38 32 32 32 32 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 32 32 32 32 38 38 38 38 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 2 11 2 11 18 39 18 39 2 13 15 2 13 15 2 13 15 27 28 34 27 28 34 27 28 34 18 40 18 40 18 40 19 34 19 34 3 13 15 3 13 15 24 30 46 24 30 46 24 30 46 21 22 21 22 21 22 16 22 36 16 22 36 16 22 36 25 31 25 31 25 31 30 31 30 31 33 34 33 34 39 40 39 40 16 24 36 16 24 36 37 44 37 44 37 44 19 33 19 33 19 33 31 42 44 31 42 44 31 42 44 27 42 44 27 42 44 27 31 42 27 31 42 -47.815 59.1907 -173.6619 -66.6562 -96.6703 150.0527 146.8424 33.5654 -165.2319 48.4982 -64.8329 85.5384 -60.7315 -174.0626 -50.1283 163.6018 50.2708 21.9544 -109.9679 132.1499 126.546 -5.3764 -123.2585 -57.8092 170.2685 52.3863 -108.0883 7.0245 -10.6258 104.4871 157.8524 -87.0347 68.199 -34.4216 -36.2163 -138.8369 -32.4091 110.2071 -144.2546 80.2168 -137.167 -31.6286 -108.7387 143.1033 26.6913 129.9103 21.7523 -94.6597 13.7093 -94.4487 149.1393 -24.9425 81.6751 124.4645 -128.9179 -120.6219 -14.0043 138.193 1.0083 -81.6452 -113.4974 109.318 26.6645 30.3266 -106.858 170.4885 -60.8389 52.7452 -160.0734 -46.4893 49.9598 163.5439 6.4606 -104.7888 120.149 8.8996 -25.1312 80.8904 -138.1404 -32.1188 -43.5038 -157.6285 70.654 -43.4707 -129.2553 -3.0127 108.7231 -18.2766 107.966 -140.2982 -106.9131 138.0165 18.1107 -96.9597 122.5351 7.4647 -70.2758 31.5376 50.709 152.5223 173.6697 -84.5169 49.1122 168.0234 -64.3649 -173.407 -54.4958 73.116 -47.3764 71.5348 -160.8534 24.7602 -95.2757 147.4626 -84.9841 154.9799 37.7182 86.7652 -21.8015 -143.0637 -26.9951 -135.5617 103.1761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00046 0.00083 0.00097 0.00103 0.00115 0.00132 0.00132 0.00144 0.00161 0.00202 0.00212 0.00218 0.00251 0.00288 0.00293 0.00313 0.00346 0.00350 0.00398 0.00411 0.00429 0.00447 0.00466 0.00485 0.00531 0.00560 0.00576 0.00605 0.00609 0.00653 0.00672 0.00702 0.00720 0.00758 0.00788 0.00818 0.00852 0.00870 0.00894 0.00953 0.00979 0.00990 0.01001 0.01039 0.01107 0.01147 0.01154 0.01179 0.01210 0.01222 0.01266 0.01276 0.01321 0.01329 0.01351 0.01385 0.01453 0.01475 0.01495 0.01555 0.01594 0.01644 0.01687 0.01689 0.01710 0.01755 0.01866 0.01883 0.01933 0.01956 0.02037 0.02065 0.02099 0.02167 0.02549 0.02602 0.02879 0.03021 0.03153 0.03276 0.03676 0.03946 0.04175 0.04340 0.04399 0.04608 0.05104 0.05182 0.05307 0.05474 0.05645 0.05812 0.05863 0.06009 0.06138 0.06594 0.08707 0.11536 0.15223 0.27929 0.30645 0.31223 0.35578 0.38399 0.39772 0.40394 0.41438 0.41967 0.42629 0.43007 0.43501 0.44295 0.45139 0.45582 0.45934 0.45966 0.46142 0.46687 0.46779 0.47049 0.47371 0.51700 0.52449 0.52528 0.52597 0.52623 0.52648 0.52716 0.52775 0.52788 0.52909 Angle between quadratic step and forces= 72.88 degrees. 1 2 3 0.00169652 0.00000649 0.00000000 0.00000775 0.00000400 0.00000400 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 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 3.37786 1.82343 1.86281 1.85900 3.33669 3.45208 1.84941 1.86380 1.82623 3.76058 3.32914 1.84836 1.82475 3.44609 1.82362 3.34953 1.85626 3.28502 3.39874 1.86732 3.40798 3.28737 1.84271 1.82335 1.93560 1.93816 1.96745 2.92206 2.92694 1.82399 1.85077 3.47425 1.85475 3.37184 2.81150 1.86412 1.82424 3.40811 3.29005 1.86730 1.85954 3.34566 1.85735 1.85674 1.85566 1.82460 3.24782 1.83780 1.85937 1.82479 1.87122 2.07659 1.76304 1.86154 1.75175 1.74063 1.32871 1.84874 2.04412 2.38863 1.82649 1.60509 1.86421 1.83701 1.68104 1.94057 2.06971 2.11750 1.60954 1.88885 1.91431 1.81179 1.63211 1.88907 1.79895 1.85225 2.33390 1.90086 1.85635 1.85941 1.88710 1.91169 1.67390 1.83582 2.18015 1.86422 2.11851 1.87179 1.41488 1.98025 2.11176 2.01080 1.54128 1.85528 1.90409 2.03104 1.82172 1.89996 1.83051 1.75470 1.77664 1.81042 1.82829 1.91116 1.90064 1.82608 1.92483 1.86502 1.71568 1.97558 2.07112 1.98374 1.86470 1.85199 3.13020 2.99362 3.07566 2.90863 3.11924 3.07734 3.06982 2.99842 2.86165 3.07730 3.05928 3.08483 3.05180 2.92862 2.93564 3.06651 3.45070 3.16684 3.09211 2.91303 3.36194 3.13768 3.21824 3.20879 3.25671 3.14080 3.18771 2.94254 3.33401 3.14210 3.03466 3.15420 3.14698 3.28315 3.08949 3.09964 3.26630 3.12177 3.16103 3.28329 -0.83453 1.03307 -3.03097 -1.16337 -1.68722 2.61891 2.56288 0.58583 -2.88384 0.84645 -1.13155 1.49293 -1.05996 -3.03796 -0.87490 2.85539 0.87739 0.38318 -1.91930 2.30645 2.20864 -0.09384 -2.15127 -1.00896 2.97175 0.91431 -1.88650 0.12260 -0.18545 1.82364 2.75504 -1.51904 1.19030 -0.60077 -0.63209 -2.42316 -0.56565 1.92348 -2.51772 1.40005 -2.39402 -0.55202 -1.89785 2.49762 0.46585 2.26736 0.37965 -1.65212 0.23927 -1.64844 2.60297 -0.43533 1.42550 2.17232 -2.25004 -2.10525 -0.24442 2.41192 0.01760 -1.42498 -1.98090 1.90796 0.46538 0.52930 -1.86502 2.97559 -1.06184 0.92058 -2.79381 -0.81139 0.87196 2.85438 0.11276 -1.82891 2.09700 0.15533 -0.43862 1.41180 -2.41101 -0.56058 -0.75929 -2.75114 1.23314 -0.75871 -2.25593 -0.05258 1.89758 -0.31899 1.88436 -2.44867 -1.86599 2.40884 0.31609 -1.69227 2.13864 0.13028 -1.22654 0.55043 0.88504 2.66202 3.03111 -1.47510 0.85717 2.93256 -1.12338 -3.02652 -0.95113 1.27612 -0.82687 1.24852 -2.80742 0.43215 -1.66288 2.57371 -1.48325 2.70491 0.65831 1.51434 -0.38051 -2.49693 -0.47115 -2.36600 1.80076 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.920648 0.000000 4.013711 2.393560 0.000000 4.898689 3.894207 1.826760 0.000000 5.406267 4.530499 2.226718 0.986278 0.000000 6.111125 6.112879 4.547846 2.855613 3.094675 0.000000 5.521921 5.237568 3.587373 1.889176 2.253723 0.978112 0.000000 5.585159 4.157005 2.206298 0.966402 1.558759 3.154472 2.234858 0.000000 5.674682 6.025339 4.787808 3.303686 3.687038 0.965615 1.538460 3.700691 0.000000 2.735516 0.983741 3.330266 4.689791 5.390064 6.645996 5.834123 4.949024 6.434954 0.000000 3.238883 1.548708 3.583876 4.679055 5.496611 6.426493 5.652881 4.811341 6.186039 0.965018 0.000000 3.681780 1.765700 0.978667 2.798450 3.148004 5.446122 4.500671 3.143504 5.600090 2.738755 3.200304 0.000000 4.523304 2.426098 1.588693 3.314692 3.473725 6.110334 5.147900 3.515771 6.371384 3.376145 3.874169 0.982290 0.000000 2.805156 3.260226 3.219530 4.476582 4.515358 6.448598 5.702620 5.224779 6.393131 3.756119 4.565019 2.722400 3.098547 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8.291139 7.320927 5.426003 8.623053 4.747703 5.286276 3.223508 2.308064 4.647571 4.009818 3.805140 7.734934 7.293302 7.890969 0.965212 0.000000 5.688220 4.010661 3.614119 5.213609 5.095297 7.968351 7.037920 5.461675 8.259999 4.770450 5.484248 2.948514 2.134603 3.495579 3.064157 2.518254 6.748600 6.439690 6.982315 0.979384 1.544683 0.000000 5.295043 4.584310 4.441833 5.974368 5.793350 8.451695 7.602495 6.471006 8.619122 5.179387 6.055163 3.742821 3.308052 2.748774 2.888432 0.964877 6.354873 6.191571 6.781076 2.799870 3.300508 1.838494 0.000000 4.366890 4.024460 4.002606 5.508083 5.401675 7.842098 7.022826 6.099091 7.925855 4.572697 5.466441 3.306327 3.129557 1.803426 2.108828 1.562730 5.583633 5.375173 6.101065 3.181704 3.725297 2.326656 0.981490 0.000000 4.307441 5.523717 4.309311 4.127689 3.830442 4.653161 4.328453 5.085838 4.603818 6.072240 6.521863 4.620698 5.167314 3.379423 3.583376 6.199157 1.041131 1.655336 1.673375 6.325510 7.160682 6.041320 5.491025 4.751165 0.000000 6.520916 5.919096 3.586291 2.744998 1.761706 4.035962 3.488798 3.192767 4.723203 6.817363 7.065763 4.322257 4.396613 5.040053 4.546279 6.851448 3.943499 4.074674 3.309322 5.175580 6.049868 5.417091 5.902870 5.649198 3.766703 0.000000 6.462780 5.979501 3.763704 3.359330 2.422092 4.843187 4.277343 3.896593 5.436516 6.883432 7.259192 4.320880 4.295006 4.621142 4.257630 6.167846 3.945413 4.196221 3.465582 4.859371 5.790807 4.957655 5.244142 5.044441 3.518101 0.986448 0.000000 7.411420 6.573329 4.189611 3.295030 2.341849 4.486274 3.992612 3.495951 5.283052 7.500310 7.706591 4.935071 4.879805 5.878982 5.339201 7.408257 4.862647 5.004411 4.155520 5.454214 6.295925 5.802416 6.458518 6.320655 4.706436 0.965344 1.561890 0.000000 4.538806 5.532239 4.428632 4.736031 4.334030 5.883920 5.409895 5.646519 5.928668 6.127534 6.753452 4.498206 4.826644 2.726670 3.162461 4.984183 2.527646 2.955872 3.031052 5.634261 6.491200 5.177765 4.337325 3.679161 1.487781 4.026669 3.437213 4.907719 0.000000 3.789561 4.671656 3.842602 4.490157 4.235103 5.987819 5.396366 5.373278 5.993500 5.244540 5.928879 3.746838 4.094449 1.739602 2.253545 4.240947 2.912390 3.007646 3.516701 4.952712 5.749952 4.452115 3.595014 2.832193 1.979888 4.250134 3.704168 5.141490 0.988132 0.000000 5.233615 5.768062 4.341519 4.588652 4.015587 5.915056 5.402705 5.431541 6.116892 6.477174 7.090090 4.478996 4.643515 3.122102 3.371759 4.922206 3.006702 3.468179 3.209610 5.256627 6.171499 4.862925 4.192605 3.720540 2.031818 3.392006 2.656257 4.191531 0.984025 1.563366 0.000000 6.452819 6.890443 4.970576 3.646489 3.140920 2.785795 2.904499 4.317795 3.201555 7.568107 7.697921 5.754244 6.233663 5.847751 5.594396 8.482643 2.572269 2.982154 1.548868 7.437537 8.285769 7.529152 7.608310 7.058883 3.070640 2.771707 3.233678 3.359430 4.185417 4.703396 4.039639 0.000000 6.327709 6.646865 4.797758 3.261946 2.971790 1.823591 2.098689 3.842223 2.297055 7.283208 7.294434 5.649885 6.206004 6.070500 5.708069 8.844989 2.892874 2.994523 1.980351 7.551380 8.336716 7.728003 7.956627 7.376814 3.564946 3.098195 3.752863 3.634938 4.782754 5.153494 4.712761 0.982868 0.000000 6.470752 6.554055 4.444667 3.191027 2.483679 3.074783 2.923563 3.817934 3.656759 7.320061 7.492313 5.237302 5.594759 5.524602 5.191498 7.912489 2.926037 3.259635 1.996617 6.669948 7.534620 6.806669 7.006212 6.550484 3.145301 1.803496 2.321582 2.393964 3.982037 4.440511 3.637319 0.982544 1.545906 0.000000 7.106098 6.335591 5.081522 6.007639 5.409101 8.294645 7.535287 6.449927 8.713193 7.160774 7.883631 4.855794 4.276636 4.350959 4.330359 3.387022 6.403079 6.564419 6.469346 3.487200 4.300279 3.028867 2.763934 3.274913 5.496347 4.724158 3.863743 4.998161 4.309405 4.113667 3.597265 6.852961 7.403189 6.071300 0.000000 6.406835 5.659361 4.728576 5.895533 5.434918 8.286371 7.485740 6.371126 8.617360 6.424947 7.203385 4.338289 3.780956 3.642604 3.678238 2.430586 6.268459 6.323168 6.472328 3.025302 3.787801 2.354785 1.784300 2.354025 5.349464 5.040996 4.234973 5.441573 4.118888 3.719137 3.592760 7.036566 7.522870 6.313781 0.981973 0.000000 7.481516 6.333620 4.996343 5.923727 5.335133 8.346836 7.547997 6.227927 8.834413 7.202524 7.865911 4.799515 4.082923 4.824928 4.620359 3.772810 6.890952 6.973785 6.871921 3.040349 3.810587 2.809295 3.120325 3.728198 6.058256 4.711229 3.960214 4.839307 5.004935 4.761351 4.258982 7.104163 7.579436 6.250036 0.965538 1.542542 0.000000 2.771100 3.744289 3.190628 2.926511 3.426709 3.375116 2.895997 3.726803 2.968256 4.075434 4.160559 3.595745 4.518889 3.697131 3.377038 6.944780 2.569291 1.546289 2.997646 6.225170 6.800817 6.210346 6.225993 5.395862 3.026169 4.623598 4.889778 5.491632 4.016592 3.708586 4.494767 3.988563 3.667597 4.143246 7.029657 6.657174 7.305386 0.000000 3.206694 3.336622 2.356744 1.990011 2.592738 3.052184 2.342252 2.774994 2.894103 3.851036 3.897894 2.927029 3.816404 3.661324 3.108348 6.712153 2.947059 2.023927 3.133931 5.545647 6.121052 5.652136 5.922250 5.187810 3.277277 3.991485 4.342660 4.800668 4.125562 3.774972 4.407300 3.839298 3.468393 3.795463 6.581042 6.254085 6.744991 0.972521 0.000000 1.787486 3.193742 3.228817 3.492675 4.014674 4.338065 3.798161 4.260495 3.917584 3.391386 3.606127 3.359735 4.306845 3.137172 2.915070 6.387677 3.062758 2.100965 3.692405 5.985327 6.493448 5.871799 5.756386 4.873574 3.286994 5.203871 5.334826 6.093113 4.002930 3.499715 4.586883 4.829322 4.598852 4.918093 6.927262 6.429864 7.241772 0.983936 1.571279 0.000000 6.582746 6.417187 4.581837 4.717162 3.905240 6.292333 5.733082 5.352360 6.740038 7.270407 7.837590 4.817015 4.676312 4.244964 4.209007 5.214111 4.304363 4.727913 4.128597 4.865346 5.828573 4.646584 4.405968 4.298799 3.515693 2.721738 1.741018 3.191907 2.751914 3.111420 1.770447 4.346385 5.048925 3.624248 2.707993 3.158669 3.164533 5.607857 5.247126 5.823353 0.000000 7.423863 7.378881 5.519987 5.515760 4.647876 6.833258 6.368979 6.132034 7.308479 8.224615 8.791600 5.780974 5.623827 5.097475 5.137610 5.878392 4.787080 5.355766 4.534013 5.702458 6.659331 5.469836 5.140420 5.090663 4.024325 3.230454 2.299518 3.542341 3.285277 3.820808 2.332184 4.615667 5.422149 3.941334 3.135310 3.745091 3.616628 6.377348 6.064463 6.637988 0.965637 0.000000 0.964917 3.676902 4.940571 5.728560 6.269865 6.659012 6.161447 6.402235 6.110250 3.282065 3.674136 4.616916 5.456852 3.639011 3.817162 6.387137 4.904918 4.143666 5.763500 6.899584 7.203185 6.569395 6.081191 5.145567 4.919194 7.390642 7.345304 8.293940 5.218738 4.530751 5.993637 7.086509 6.933433 7.202458 7.981817 7.261816 8.392617 3.342377 3.925587 2.407796 7.434216 8.242716 0.000000 6.682831 6.277064 4.606518 5.072190 4.328723 6.978783 6.327927 5.636709 7.420878 7.137643 7.769540 4.672750 4.360088 4.112769 4.077904 4.465967 5.025047 5.336306 4.956223 4.225109 5.169059 3.933163 3.685262 3.762927 4.168716 3.337964 2.380267 3.717412 3.173099 3.291690 2.265108 5.245673 5.881611 4.487336 1.718670 2.246086 2.227343 6.049998 5.642492 6.138900 0.990207 1.563220 7.558064 0.000000 0.985755 2.119709 3.704128 4.786004 5.393013 6.272937 5.595394 5.337526 5.895822 1.772494 2.304205 3.262511 4.084459 3.033787 2.858894 5.609034 5.044219 4.189699 5.743839 5.562829 5.791872 5.350020 5.211312 4.367735 4.964513 6.660266 6.651591 7.490153 5.131258 4.304064 5.707219 6.879239 6.679461 6.805199 7.157808 6.424132 7.421491 3.123225 3.314935 2.200026 6.872983 7.768645 1.564643 6.884992 0.000000 1.913975 3.110112 3.563724 4.739427 4.935963 6.459067 5.766425 5.501789 6.260546 3.376582 4.167565 3.075387 3.647517 0.975120 1.537255 3.984587 4.060908 3.584163 4.834393 4.777006 5.277916 4.272483 3.545909 2.575678 3.544502 5.651757 5.335520 6.532131 3.177753 2.253140 3.775262 6.098671 6.231452 5.912732 5.322224 4.596445 5.794369 3.371639 3.537584 2.622433 5.075717 5.907593 2.687539 5.032153 2.285924 0.000000 H31O15(1+) 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 0 239.99100000000004 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0.3074894 0.2435525 0.1889819 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= 516 RedAO= T EigKep= 1.41D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67001003003 -1147.67001003 1 1.143705548608e+03 -5.616661587820e+03 1.863024067166e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14073 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287290. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 133386 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.34D+01 1.38D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 1.73D+00 1.15D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.77D-02 1.12D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 5.14D-05 3.69D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 7.71D-08 1.64D-05. 76 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 8.03D-11 5.09D-07. 4 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 5.82D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 2.04D-14 Solved reduced A of dimension 770 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.691 -1.429 167.152 0.326 0.954 161.156 154.248 -1.292 155.409 -0.051 2.199 151.581 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19468.600S Tue Nov 5 20:08:59 2024 -19.16802 -19.13971 -19.13518 -19.13497 -19.13406 -19.13140 -19.13110 -19.12866 -19.12814 -19.12811 -19.12570 -19.12550 -19.12397 -19.12391 -19.12348 -1.07323 -1.03638 -1.03179 -1.03036 -1.02523 -1.02070 -1.02033 -1.01771 -1.01650 -1.01366 -1.00885 -1.00770 -1.00440 -1.00312 -0.99634 -0.56746 -0.56514 -0.55421 -0.55019 -0.54642 -0.54595 -0.54324 -0.54191 -0.53994 -0.53839 -0.53388 -0.53359 -0.53229 -0.53053 -0.52903 -0.52192 -0.44578 -0.44409 -0.43743 -0.43523 -0.42130 -0.41697 -0.41206 -0.40866 -0.40632 -0.40372 -0.39579 -0.39333 -0.38526 -0.38117 -0.37033 -0.33857 -0.33649 -0.33514 -0.33423 -0.33371 -0.33229 -0.33116 -0.32885 -0.32821 -0.32666 -0.32572 -0.32376 -0.32339 -0.32150 -0.00659 0.02067 0.02444 0.03967 0.04800 0.06170 0.06683 0.06843 0.06999 0.08673 0.09104 0.09435 0.10305 0.11050 0.11436 0.11664 0.12106 0.12361 0.13203 0.13780 0.13874 0.14566 0.15139 0.15452 0.15777 0.16326 0.16441 0.17009 0.17155 0.17493 0.17714 0.17983 0.18580 0.19133 0.19490 0.19720 0.19907 0.20577 0.20913 0.21368 0.21535 0.22337 0.22608 0.23216 0.23607 0.24165 0.24271 0.24392 0.25074 0.25104 0.25510 0.25684 0.26179 0.26306 0.26685 0.26892 0.27412 0.27489 0.27820 0.28091 0.28430 0.28611 0.29092 0.29470 0.29802 0.30324 0.30376 0.30913 0.31322 0.31584 0.32519 0.33285 0.33885 0.34856 0.35822 0.37263 0.38268 0.39935 0.40351 0.41648 0.42121 0.43011 0.44215 0.44663 0.45615 0.46165 0.46974 0.47359 0.48949 0.50058 0.50479 0.52114 0.52232 0.52766 0.53317 0.54495 0.54867 0.55416 0.55778 0.56509 0.56940 0.57883 0.58737 0.59093 0.59938 0.60120 0.61081 0.61826 0.62177 0.62726 0.64330 0.64502 0.64921 0.65852 0.66526 0.67699 0.68248 0.69810 0.69978 0.71491 0.72043 0.73039 0.92693 0.93535 0.94805 0.95476 0.95807 0.96289 0.97508 0.97803 0.98129 0.99258 1.00175 1.00453 1.01121 1.01802 1.02387 1.03315 1.03579 1.04042 1.04404 1.04666 1.05367 1.06198 1.06718 1.07254 1.07400 1.08448 1.09410 1.09591 1.09901 1.09939 1.10725 1.11019 1.11559 1.12469 1.12762 1.13134 1.13993 1.14660 1.14755 1.15849 1.16575 1.17972 1.18338 1.19162 1.19766 1.22974 1.23379 1.24924 1.26780 1.27100 1.27962 1.28520 1.28909 1.30075 1.30419 1.31229 1.31525 1.32149 1.33014 1.34109 1.34324 1.34972 1.36158 1.36740 1.36942 1.37274 1.38121 1.38558 1.39069 1.40495 1.40819 1.42199 1.43099 1.43254 1.44465 1.45889 1.46547 1.46737 1.48563 1.49732 1.50031 1.51555 1.52427 1.54345 1.55082 1.55663 1.56248 1.57834 1.58408 1.58611 1.58840 1.59716 1.60416 1.61189 1.61798 1.62521 1.63140 1.64266 1.64749 1.65575 1.66885 1.68297 1.70340 1.70530 1.71218 1.73292 1.73597 1.74354 1.74612 1.75994 1.77316 1.78133 1.79050 1.80005 1.81689 1.81964 1.84262 1.84567 1.85785 1.86843 1.91654 2.00883 2.01924 2.02419 2.03007 2.04026 2.04267 2.04996 2.05434 2.06279 2.15544 2.17414 2.20659 2.23248 2.23762 2.27492 2.28515 2.29201 2.30090 2.30459 2.30790 2.31587 2.33828 2.34976 2.35473 2.36471 2.40451 2.42451 2.43544 2.46153 2.48671 2.49654 2.52706 2.54735 2.56672 2.58895 2.59623 2.59915 2.60803 2.61784 2.64269 2.64920 2.66162 2.69035 2.70084 2.71035 2.72648 2.73131 2.74319 2.74560 2.76541 2.77249 2.78163 2.79031 2.80220 2.81256 2.82354 2.83550 2.85329 2.87253 2.89616 2.90260 2.92298 2.97021 3.07021 3.07819 3.08063 3.08288 3.08862 3.09670 3.10142 3.10566 3.10948 3.11487 3.11965 3.12319 3.12393 3.12662 3.13745 3.13981 3.14007 3.14635 3.14986 3.15802 3.15905 3.16415 3.17152 3.17586 3.18044 3.18851 3.19850 3.20410 3.28087 3.29091 3.29334 3.30314 3.30671 3.30969 3.31090 3.31499 3.32345 3.32991 3.33119 3.33498 3.34969 3.35678 3.35901 3.39667 3.51888 3.67015 3.68270 3.69560 3.70532 3.71024 3.72090 3.72680 3.72827 3.72992 3.73724 3.74635 3.75103 3.76938 3.81226 3.89368 3.89426 3.89750 3.90475 3.91160 3.91910 3.92215 3.93248 3.93513 3.93972 3.95033 3.95280 3.96227 3.97236 3.98719 4.00456 4.97542 4.99743 5.00015 5.00937 5.01428 5.01686 5.02137 5.03193 5.04119 5.05191 5.05831 5.11451 5.12783 5.15936 5.20399 5.37055 5.38447 5.39162 5.39902 5.40435 5.41182 5.44727 5.45752 5.46466 5.47333 5.48691 5.50914 5.52250 5.53265 5.63090 5.63841 5.64933 5.65775 5.66768 5.67368 5.67463 5.68525 5.70365 5.71425 5.71571 5.73712 5.74673 5.75138 5.77575 5.79588 49.87704 49.88024 49.88398 49.89483 49.89901 49.90800 49.91485 49.91993 49.92335 49.93831 49.94780 49.94899 49.95330 49.97531 49.98420 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 46 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 H -0.775623 0.418398 0.424113 -0.731884 0.431697 -0.676243 0.371775 0.332088 0.307708 -0.729877 0.316171 -0.888326 0.463897 -0.776875 0.429914 0.359876 -0.650706 0.460401 0.478940 -0.720181 0.324190 0.394126 -0.744992 0.390078 0.490097 -0.766657 0.434380 0.343835 -0.800875 0.429959 0.420840 -0.765279 0.399949 0.390956 -0.722421 0.406849 0.311716 -0.746460 0.355604 0.452268 -0.797749 0.336112 0.355144 0.477439 0.408136 0.377494 1.00000 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 -0.012343 0.031901 0.003240 0.004692 -0.000317 0.030533 0.778732 -0.001866 0.004962 0.011558 0.049924 0.025626 -0.003856 0.061412 0.015801 1.00000 1.58143098e+00 6.65469880e-01 -2.45892826e+00 1.67690940e+02 -1.42915629e+00 1.67151955e+02 3.26052558e-01 9.53829027e-01 1.61156127e+02 -6.7645 -0.0005 0.0004 0.0008 7.5533 13.2422 26.7317 34.4963 37.1858 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6780 34.3802 37.1691 43.4190 45.3846 49.6150 54.2861 60.1360 63.0322 64.7221 72.7878 76.0667 83.5618 87.0726 91.8367 101.8288 109.4319 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF91/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 14H2OH3O CONF91 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 46 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1462.2950985986 46 46 46 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) -0.0494663542 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.920648 0.000000 4.013711 2.393560 0.000000 4.898689 3.894207 1.826760 0.000000 5.406267 4.530499 2.226718 0.986278 0.000000 6.111125 6.112879 4.547846 2.855613 3.094675 0.000000 5.521921 5.237568 3.587373 1.889176 2.253723 0.978112 0.000000 5.585159 4.157005 2.206298 0.966402 1.558759 3.154472 2.234858 0.000000 5.674682 6.025339 4.787808 3.303686 3.687038 0.965615 1.538460 3.700691 0.000000 2.735516 0.983741 3.330266 4.689791 5.390064 6.645996 5.834123 4.949024 6.434954 0.000000 3.238883 1.548708 3.583876 4.679055 5.496611 6.426493 5.652881 4.811341 6.186039 0.965018 0.000000 3.681780 1.765700 0.978667 2.798450 3.148004 5.446122 4.500671 3.143504 5.600090 2.738755 3.200304 0.000000 4.523304 2.426098 1.588693 3.314692 3.473725 6.110334 5.147900 3.515771 6.371384 3.376145 3.874169 0.982290 0.000000 2.805156 3.260226 3.219530 4.476582 4.515358 6.448598 5.702620 5.224779 6.393131 3.756119 4.565019 2.722400 3.098547 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0.3074894 0.2435525 0.1889819 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= 516 RedAO= T EigKep= 1.41D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67001003002 -1147.67001003002 0.000000000001 -1147.67001003 2 1.143705534902e+03 -5.616661568142e+03 1.863024061195e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT336.300S Tue Nov 5 20:09:43 2024 -19.16802 -19.13971 -19.13518 -19.13497 -19.13406 -19.13140 -19.13110 -19.12866 -19.12814 -19.12811 -19.12570 -19.12550 -19.12397 -19.12391 -19.12348 -1.07323 -1.03638 -1.03179 -1.03036 -1.02523 -1.02070 -1.02033 -1.01771 -1.01650 -1.01366 -1.00885 -1.00770 -1.00440 -1.00312 -0.99634 -0.56746 -0.56514 -0.55421 -0.55019 -0.54642 -0.54595 -0.54324 -0.54191 -0.53994 -0.53839 -0.53388 -0.53359 -0.53228 -0.53053 -0.52903 -0.52192 -0.44578 -0.44409 -0.43743 -0.43523 -0.42130 -0.41697 -0.41206 -0.40866 -0.40632 -0.40372 -0.39579 -0.39333 -0.38526 -0.38117 -0.37033 -0.33857 -0.33649 -0.33514 -0.33423 -0.33371 -0.33229 -0.33116 -0.32885 -0.32821 -0.32666 -0.32572 -0.32376 -0.32339 -0.32150 -0.00659 0.02067 0.02444 0.03967 0.04800 0.06170 0.06683 0.06843 0.06999 0.08673 0.09104 0.09435 0.10305 0.11050 0.11436 0.11664 0.12106 0.12361 0.13203 0.13780 0.13874 0.14566 0.15139 0.15452 0.15777 0.16326 0.16441 0.17009 0.17155 0.17493 0.17714 0.17983 0.18580 0.19133 0.19490 0.19720 0.19907 0.20577 0.20913 0.21368 0.21535 0.22337 0.22608 0.23216 0.23607 0.24165 0.24271 0.24392 0.25074 0.25104 0.25510 0.25684 0.26179 0.26306 0.26685 0.26892 0.27412 0.27489 0.27820 0.28091 0.28430 0.28611 0.29092 0.29470 0.29802 0.30324 0.30376 0.30913 0.31322 0.31584 0.32519 0.33285 0.33885 0.34856 0.35822 0.37263 0.38268 0.39935 0.40351 0.41648 0.42121 0.43011 0.44215 0.44663 0.45615 0.46165 0.46974 0.47359 0.48949 0.50058 0.50479 0.52114 0.52232 0.52766 0.53317 0.54495 0.54867 0.55416 0.55778 0.56509 0.56940 0.57883 0.58737 0.59093 0.59938 0.60120 0.61081 0.61826 0.62177 0.62726 0.64330 0.64502 0.64921 0.65852 0.66526 0.67699 0.68248 0.69810 0.69978 0.71491 0.72043 0.73039 0.92693 0.93535 0.94805 0.95476 0.95807 0.96289 0.97508 0.97803 0.98129 0.99258 1.00175 1.00453 1.01121 1.01802 1.02387 1.03315 1.03579 1.04042 1.04404 1.04666 1.05367 1.06198 1.06718 1.07254 1.07400 1.08448 1.09410 1.09591 1.09901 1.09939 1.10725 1.11019 1.11559 1.12469 1.12762 1.13134 1.13993 1.14660 1.14755 1.15849 1.16575 1.17972 1.18338 1.19162 1.19766 1.22974 1.23379 1.24924 1.26780 1.27100 1.27962 1.28520 1.28909 1.30075 1.30419 1.31229 1.31525 1.32149 1.33014 1.34109 1.34324 1.34972 1.36158 1.36740 1.36942 1.37274 1.38121 1.38558 1.39069 1.40495 1.40819 1.42199 1.43099 1.43254 1.44465 1.45889 1.46547 1.46737 1.48563 1.49732 1.50031 1.51555 1.52427 1.54345 1.55082 1.55663 1.56248 1.57834 1.58408 1.58611 1.58840 1.59716 1.60416 1.61189 1.61798 1.62521 1.63140 1.64266 1.64749 1.65575 1.66885 1.68297 1.70340 1.70530 1.71218 1.73292 1.73597 1.74354 1.74612 1.75994 1.77316 1.78133 1.79050 1.80005 1.81689 1.81964 1.84262 1.84567 1.85785 1.86843 1.91654 2.00882 2.01924 2.02419 2.03007 2.04026 2.04267 2.04996 2.05434 2.06279 2.15544 2.17414 2.20659 2.23248 2.23762 2.27492 2.28515 2.29201 2.30090 2.30459 2.30790 2.31587 2.33828 2.34976 2.35473 2.36471 2.40451 2.42451 2.43544 2.46153 2.48671 2.49654 2.52706 2.54735 2.56672 2.58895 2.59623 2.59915 2.60803 2.61784 2.64269 2.64920 2.66162 2.69035 2.70084 2.71035 2.72648 2.73131 2.74319 2.74560 2.76541 2.77249 2.78163 2.79031 2.80220 2.81256 2.82354 2.83550 2.85329 2.87253 2.89616 2.90260 2.92298 2.97021 3.07021 3.07819 3.08063 3.08288 3.08862 3.09670 3.10142 3.10566 3.10948 3.11487 3.11965 3.12319 3.12393 3.12662 3.13745 3.13981 3.14007 3.14635 3.14986 3.15802 3.15905 3.16415 3.17152 3.17586 3.18044 3.18851 3.19850 3.20410 3.28087 3.29091 3.29334 3.30314 3.30671 3.30969 3.31090 3.31499 3.32345 3.32991 3.33119 3.33498 3.34969 3.35678 3.35901 3.39667 3.51888 3.67015 3.68270 3.69560 3.70532 3.71024 3.72090 3.72680 3.72827 3.72992 3.73724 3.74635 3.75103 3.76938 3.81226 3.89368 3.89426 3.89750 3.90475 3.91160 3.91910 3.92215 3.93248 3.93513 3.93972 3.95033 3.95280 3.96227 3.97236 3.98719 4.00456 4.97542 4.99743 5.00015 5.00937 5.01428 5.01686 5.02137 5.03193 5.04119 5.05191 5.05831 5.11451 5.12783 5.15936 5.20399 5.37055 5.38447 5.39162 5.39902 5.40435 5.41182 5.44727 5.45752 5.46466 5.47333 5.48691 5.50914 5.52250 5.53265 5.63090 5.63841 5.64933 5.65775 5.66768 5.67368 5.67463 5.68525 5.70365 5.71425 5.71571 5.73712 5.74673 5.75138 5.77575 5.79589 49.87704 49.88024 49.88398 49.89483 49.89901 49.90800 49.91485 49.91993 49.92335 49.93831 49.94780 49.94899 49.95331 49.97531 49.98420 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 46 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 H -0.775623 0.418398 0.424112 -0.731885 0.431697 -0.676242 0.371774 0.332089 0.307707 -0.729877 0.316171 -0.888326 0.463896 -0.776875 0.429914 0.359877 -0.650706 0.460401 0.478940 -0.720182 0.324191 0.394126 -0.744992 0.390078 0.490097 -0.766656 0.434380 0.343834 -0.800874 0.429959 0.420839 -0.765279 0.399949 0.390956 -0.722421 0.406849 0.311716 -0.746459 0.355604 0.452268 -0.797750 0.336112 0.355144 0.477439 0.408136 0.377494 1.00000 4.0196 1.6915 -6.2500 7.6210 -89.2158 -64.8907 -86.4736 -5.5978 2.0816 10.5664 -9.0224 15.3027 -6.2802 -5.5978 2.0816 10.5664 218.1710 -2.7288 -71.9495 -35.4831 53.5820 -1.4915 21.4415 30.9032 -9.8629 -3.8947 -3261.4425 -1838.8448 -1179.0667 -87.2542 -146.4893 -117.4120 137.5442 20.1358 85.3652 -1228.5606 -773.0020 -438.7578 47.3809 10.5700 37.6858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF91 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.67001 RMSD=6.739e-09 Dipole=0.8675293,-1.2407953,2.5880324 Quadrupole=8.6432476,-1.4496438,-7.1936038,-7.5763128,-5.2831866,5.4735196 PG=C01 [X(H31O15)] 0 -3.3629008041 1.1549336536 1.0172525952 0 -1.564503817 0.046577169 3.0340567026 0 0.4556645283 0.1633396529 1.7556143943 0 1.5187898551 1.5308130348 1.1752416568 0 2.0132331664 1.0768345824 0.4526251248 0 1.8843383108 4.1477766775 0.0924681854 0 1.7017199691 3.3064933486 0.5567915826 0 2.1316953147 1.5886781261 1.9201786589 0 1.0389405796 4.6143730271 0.0909238722 0 -2.4072610699 0.3406299217 3.447624845 0 -2.1641418456 1.0746087041 4.0250570943 0 -0.2244436731 -0.4899792822 2.0171780599 0 0.2208752539 -1.3517281322 2.1720146578 0 -1.9494239636 -1.0363066977 -0.0168895347 0 -1.281414013 -0.804695047 0.673431159 0 -1.9985030843 -4.3386408139 0.4019246243 0 -0.5189538072 2.0896953307 -2.1790602041 0 -0.7769442411 2.2860306412 -1.2074477892 0 0.4787251095 2.3119700417 -2.2636320915 0 0.6755519818 -3.0889220983 2.2728412428 0 0.4672274317 -3.426473447 3.1527809268 0 -0.0451222274 -3.4154121123 1.6955845263 0 -1.2962389864 -3.677547883 0.37420157 0 -1.7275571756 -2.8120947624 0.2060378992 0 -0.6348856288 1.0640046223 -2.3149712489 0 2.8034588892 0.358195863 -0.9483418295 0 2.4172752195 -0.4282950063 -1.4015230386 0 3.7446579593 0.1732238433 -0.8396250084 0 -0.8608086985 -0.4016236394 -2.4349097501 0 -1.2757364995 -0.6570711892 -1.5752667339 0 0.010751845 -0.858414416 -2.4404382233 0 1.9880748244 2.6595967253 -2.2602348812 0 2.022887367 3.301995211 -1.5171725542 0 2.3813928667 1.8429325561 -1.8810875812 0 1.0364252405 -4.0214113827 -1.0679372647 0 0.1830433946 -3.9332830435 -0.5901889343 0 1.6899842857 -4.1836375055 -0.3759783876 0 -1.0790438097 2.5440434238 0.2869329375 0 -0.3258978941 2.1518479797 0.7610114018 0 -1.8811417942 2.045906983 0.5637507884 0 1.578555283 -1.6673384923 -2.2917264216 0 1.9913995905 -1.8713558834 -3.1404854594 0 -4.2069521513 1.6225127084 1.0207262982 0 1.4113621395 -2.5381998522 -1.8510929728 0 -3.1641265696 0.9236439802 1.9546462267 0 -2.6817668564 -0.4199720186 0.1692967054 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3629,1.1549,1.0173;-1.5645,.0466,3.0341;.4557,.1633,1.7556;1.5188,1.5308,1.1752;2.0132,1.0768,.4526;1.8843,4.1478,.0925;1.7017,3.3065,.5568;2.1317,1.5887,1.9202;1.0389,4.6144,.0909;-2.4073,.3406,3.4476;-2.1641,1.0746,4.0251;-.2244,-.49,2.0172;.2209,-1.3517,2.172;-1.9494,-1.0363,-.0169;-1.2814,-.8047,.6734;-1.9985,-4.3386,.4019;-.519,2.0897,-2.1791;-.7769,2.286,-1.2074;.4787,2.312,-2.2636;.6756,-3.0889,2.2728;.4672,-3.4265,3.1528;-.0451,-3.4154,1.6956;-1.2962,-3.6775,.3742;-1.7276,-2.8121,.206;-.6349,1.064,-2.315;2.8035,.3582,-.9483;2.4173,-.4283,-1.4015;3.7447,.1732,-.8396;-.8608,-.4016,-2.4349;-1.2757,-.6571,-1.5753;.0108,-.8584,-2.4404;1.9881,2.6596,-2.2602;2.0229,3.302,-1.5172;2.3814,1.8429,-1.8811;1.0364,-4.0214,-1.0679;.183,-3.9333,-.5902;1.69,-4.1836,-.376;-1.079,2.544,.2869;-.3259,2.1518,.761;-1.8811,2.0459,.5638;1.5786,-1.6673,-2.2917;1.9914,-1.8714,-3.1405;-4.207,1.6225,1.0207;1.4114,-2.5382,-1.8511;-3.1641,.9236,1.9546;-2.6818,-.42,.1693; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF91/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 14H2OH3O CONF91 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 46 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1462.2950985986 46 46 46 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) -0.0494663542 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.920648 0.000000 4.013711 2.393560 0.000000 4.898689 3.894207 1.826760 0.000000 5.406267 4.530499 2.226718 0.986278 0.000000 6.111125 6.112879 4.547846 2.855613 3.094675 0.000000 5.521921 5.237568 3.587373 1.889176 2.253723 0.978112 0.000000 5.585159 4.157005 2.206298 0.966402 1.558759 3.154472 2.234858 0.000000 5.674682 6.025339 4.787808 3.303686 3.687038 0.965615 1.538460 3.700691 0.000000 2.735516 0.983741 3.330266 4.689791 5.390064 6.645996 5.834123 4.949024 6.434954 0.000000 3.238883 1.548708 3.583876 4.679055 5.496611 6.426493 5.652881 4.811341 6.186039 0.965018 0.000000 3.681780 1.765700 0.978667 2.798450 3.148004 5.446122 4.500671 3.143504 5.600090 2.738755 3.200304 0.000000 4.523304 2.426098 1.588693 3.314692 3.473725 6.110334 5.147900 3.515771 6.371384 3.376145 3.874169 0.982290 0.000000 2.805156 3.260226 3.219530 4.476582 4.515358 6.448598 5.702620 5.224779 6.393131 3.756119 4.565019 2.722400 3.098547 0.000000 2.879400 2.525343 2.263991 3.680700 3.800475 5.906478 5.080803 4.351084 5.923653 3.205535 3.942637 1.738358 2.191317 0.988142 0.000000 5.693819 5.132895 5.303135 6.886208 6.739731 9.337639 8.494923 7.382191 9.459347 5.598120 6.515965 4.535254 4.120741 3.329148 3.616173 0.000000 4.379296 5.695972 4.488028 3.964352 3.789937 3.895042 3.727851 4.907211 3.735487 6.187448 6.498316 4.934559 5.596659 4.061172 4.134676 7.083365 0.000000 3.593862 4.860634 3.847711 3.393812 3.464547 3.498329 3.208997 4.327647 3.225583 5.302096 5.547159 4.290653 5.064553 3.718879 3.653051 6.925934 1.024274 0.000000 5.182763 6.113288 4.557575 3.676655 3.355343 3.301082 3.231034 4.556285 3.340484 6.695786 6.932779 5.164368 5.758831 4.706880 4.630122 7.581060 1.025632 1.641007 0.000000 5.991320 3.927933 3.300467 4.822627 4.738787 7.654084 6.700685 4.911687 8.014585 4.758748 5.335645 2.762220 1.798538 4.043092 3.406688 3.494667 6.932846 6.565994 7.056059 0.000000 6.341897 4.025433 3.852138 5.439773 5.473642 8.291139 7.320927 5.426003 8.623053 4.747703 5.286276 3.223508 2.308064 4.647571 4.009818 3.805140 7.734934 7.293302 7.890969 0.965212 0.000000 5.688220 4.010661 3.614119 5.213609 5.095297 7.968351 7.037920 5.461675 8.259999 4.770450 5.484248 2.948514 2.134603 3.495579 3.064157 2.518254 6.748600 6.439690 6.982315 0.979384 1.544683 0.000000 5.295043 4.584310 4.441833 5.974368 5.793350 8.451695 7.602495 6.471006 8.619122 5.179387 6.055163 3.742821 3.308052 2.748774 2.888432 0.964877 6.354873 6.191571 6.781076 2.799870 3.300508 1.838494 0.000000 4.366890 4.024460 4.002606 5.508083 5.401675 7.842098 7.022826 6.099091 7.925855 4.572697 5.466441 3.306327 3.129557 1.803426 2.108828 1.562730 5.583633 5.375173 6.101065 3.181704 3.725297 2.326656 0.981490 0.000000 4.307441 5.523717 4.309311 4.127689 3.830442 4.653161 4.328453 5.085838 4.603818 6.072240 6.521863 4.620698 5.167314 3.379423 3.583376 6.199157 1.041131 1.655336 1.673375 6.325510 7.160682 6.041320 5.491025 4.751165 0.000000 6.520916 5.919096 3.586291 2.744998 1.761706 4.035962 3.488798 3.192767 4.723203 6.817363 7.065763 4.322257 4.396613 5.040053 4.546279 6.851448 3.943499 4.074674 3.309322 5.175580 6.049868 5.417091 5.902870 5.649198 3.766703 0.000000 6.462780 5.979501 3.763704 3.359330 2.422092 4.843187 4.277343 3.896593 5.436516 6.883432 7.259192 4.320880 4.295006 4.621142 4.257630 6.167846 3.945413 4.196221 3.465582 4.859371 5.790807 4.957655 5.244142 5.044441 3.518101 0.986448 0.000000 7.411420 6.573329 4.189611 3.295030 2.341849 4.486274 3.992612 3.495951 5.283052 7.500310 7.706591 4.935071 4.879805 5.878982 5.339201 7.408257 4.862647 5.004411 4.155520 5.454214 6.295925 5.802416 6.458518 6.320655 4.706436 0.965344 1.561890 0.000000 4.538806 5.532239 4.428632 4.736031 4.334030 5.883920 5.409895 5.646519 5.928668 6.127534 6.753452 4.498206 4.826644 2.726670 3.162461 4.984183 2.527646 2.955872 3.031052 5.634261 6.491200 5.177765 4.337325 3.679161 1.487781 4.026669 3.437213 4.907719 0.000000 3.789561 4.671656 3.842602 4.490157 4.235103 5.987819 5.396366 5.373278 5.993500 5.244540 5.928879 3.746838 4.094449 1.739602 2.253545 4.240947 2.912390 3.007646 3.516701 4.952712 5.749952 4.452115 3.595014 2.832193 1.979888 4.250134 3.704168 5.141490 0.988132 0.000000 5.233615 5.768062 4.341519 4.588652 4.015587 5.915056 5.402705 5.431541 6.116892 6.477174 7.090090 4.478996 4.643515 3.122102 3.371759 4.922206 3.006702 3.468179 3.209610 5.256627 6.171499 4.862925 4.192605 3.720540 2.031818 3.392006 2.656257 4.191531 0.984025 1.563366 0.000000 6.452819 6.890443 4.970576 3.646489 3.140920 2.785795 2.904499 4.317795 3.201555 7.568107 7.697921 5.754244 6.233663 5.847751 5.594396 8.482643 2.572269 2.982154 1.548868 7.437537 8.285769 7.529152 7.608310 7.058883 3.070640 2.771707 3.233678 3.359430 4.185417 4.703396 4.039639 0.000000 6.327709 6.646865 4.797758 3.261946 2.971790 1.823591 2.098689 3.842223 2.297055 7.283208 7.294434 5.649885 6.206004 6.070500 5.708069 8.844989 2.892874 2.994523 1.980351 7.551380 8.336716 7.728003 7.956627 7.376814 3.564946 3.098195 3.752863 3.634938 4.782754 5.153494 4.712761 0.982868 0.000000 6.470752 6.554055 4.444667 3.191027 2.483679 3.074783 2.923563 3.817934 3.656759 7.320061 7.492313 5.237302 5.594759 5.524602 5.191498 7.912489 2.926037 3.259635 1.996617 6.669948 7.534620 6.806669 7.006212 6.550484 3.145301 1.803496 2.321582 2.393964 3.982037 4.440511 3.637319 0.982544 1.545906 0.000000 7.106098 6.335591 5.081522 6.007639 5.409101 8.294645 7.535287 6.449927 8.713193 7.160774 7.883631 4.855794 4.276636 4.350959 4.330359 3.387022 6.403079 6.564419 6.469346 3.487200 4.300279 3.028867 2.763934 3.274913 5.496347 4.724158 3.863743 4.998161 4.309405 4.113667 3.597265 6.852961 7.403189 6.071300 0.000000 6.406835 5.659361 4.728576 5.895533 5.434918 8.286371 7.485740 6.371126 8.617360 6.424947 7.203385 4.338289 3.780956 3.642604 3.678238 2.430586 6.268459 6.323168 6.472328 3.025302 3.787801 2.354785 1.784300 2.354025 5.349464 5.040996 4.234973 5.441573 4.118888 3.719137 3.592760 7.036566 7.522870 6.313781 0.981973 0.000000 7.481516 6.333620 4.996343 5.923727 5.335133 8.346836 7.547997 6.227927 8.834413 7.202524 7.865911 4.799515 4.082923 4.824928 4.620359 3.772810 6.890952 6.973785 6.871921 3.040349 3.810587 2.809295 3.120325 3.728198 6.058256 4.711229 3.960214 4.839307 5.004935 4.761351 4.258982 7.104163 7.579436 6.250036 0.965538 1.542542 0.000000 2.771100 3.744289 3.190628 2.926511 3.426709 3.375116 2.895997 3.726803 2.968256 4.075434 4.160559 3.595745 4.518889 3.697131 3.377038 6.944780 2.569291 1.546289 2.997646 6.225170 6.800817 6.210346 6.225993 5.395862 3.026169 4.623598 4.889778 5.491632 4.016592 3.708586 4.494767 3.988563 3.667597 4.143246 7.029657 6.657174 7.305386 0.000000 3.206694 3.336622 2.356744 1.990011 2.592738 3.052184 2.342252 2.774994 2.894103 3.851036 3.897894 2.927029 3.816404 3.661324 3.108348 6.712153 2.947059 2.023927 3.133931 5.545647 6.121052 5.652136 5.922250 5.187810 3.277277 3.991485 4.342660 4.800668 4.125562 3.774972 4.407300 3.839298 3.468393 3.795463 6.581042 6.254085 6.744991 0.972521 0.000000 1.787486 3.193742 3.228817 3.492675 4.014674 4.338065 3.798161 4.260495 3.917584 3.391386 3.606127 3.359735 4.306845 3.137172 2.915070 6.387677 3.062758 2.100965 3.692405 5.985327 6.493448 5.871799 5.756386 4.873574 3.286994 5.203871 5.334826 6.093113 4.002930 3.499715 4.586883 4.829322 4.598852 4.918093 6.927262 6.429864 7.241772 0.983936 1.571279 0.000000 6.582746 6.417187 4.581837 4.717162 3.905240 6.292333 5.733082 5.352360 6.740038 7.270407 7.837590 4.817015 4.676312 4.244964 4.209007 5.214111 4.304363 4.727913 4.128597 4.865346 5.828573 4.646584 4.405968 4.298799 3.515693 2.721738 1.741018 3.191907 2.751914 3.111420 1.770447 4.346385 5.048925 3.624248 2.707993 3.158669 3.164533 5.607857 5.247126 5.823353 0.000000 7.423863 7.378881 5.519987 5.515760 4.647876 6.833258 6.368979 6.132034 7.308479 8.224615 8.791600 5.780974 5.623827 5.097475 5.137610 5.878392 4.787080 5.355766 4.534013 5.702458 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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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0811,3.3085,1.6302;1.1494,3.0322,-1.074;.1848,.9007,-1.5794;-1.5152,.3166,-1.905;-1.4058,-.6494,-1.7391;-4.3216,.3222,-1.3772;-3.3728,.4396,-1.584;-1.542,.4193,-2.8656;-4.5335,1.0515,-.7808;1.2024,3.9683,-.7761;.6013,4.4532,-1.3546;1.0384,1.2835,-1.2919;1.7624,.7751,-1.7188;1.4866,.8954,1.3652;1.2697,.9893,.4057;4.6796,-.0046,1.0852;-2.3474,-.3244,1.9176;-2.2163,.5538,1.4071;-2.8386,-.9592,1.2791;3.2852,-.0946,-2.1179;3.877,.4957,-2.6005;3.6329,-.1144,-1.2025;3.8721,-.2462,.6155;3.1376,.2456,1.0421;-1.3965,-.7113,2.0909;-1.2996,-2.3518,-1.2984;-.5804,-2.6799,-.7083;-1.3479,-2.9715,-2.037;-.003,-1.1756,2.3278;.5617,-.4318,2.005;.1911,-1.9232,1.7181;-3.5591,-1.8294,.2196;-3.9782,-1.1316,-.3313;-2.8066,-2.1402,-.3305;3.2126,-2.86,.0053;3.4763,-1.9502,.2639;3.3665,-2.8993,-.9471;-1.9986,1.8258,.5553;-1.712,1.494,-.3128;-1.2535,2.3561,.9183;.5686,-3.1596,.5085;.435,-4.0629,.8228;-.1309,4.0405,2.2221;1.5349,-3.0788,.3076;.4813,3.7057,.8216;1.153,1.7273,1.7492; 0.3074894 0.2435525 0.1889819 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= 516 RedAO= T EigKep= 1.41D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67001003002 -1147.67001003005 -0.000000000031 -1147.67001003 2 1.143705534902e+03 -5.616661568142e+03 1.863024061195e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT14348.100S Tue Nov 5 20:43:58 2024 -19.16802 -19.13971 -19.13518 -19.13497 -19.13406 -19.13140 -19.13110 -19.12866 -19.12814 -19.12811 -19.12570 -19.12550 -19.12397 -19.12391 -19.12348 -1.07323 -1.03638 -1.03179 -1.03036 -1.02523 -1.02070 -1.02033 -1.01771 -1.01650 -1.01366 -1.00885 -1.00770 -1.00440 -1.00312 -0.99634 -0.56746 -0.56514 -0.55421 -0.55019 -0.54642 -0.54595 -0.54324 -0.54191 -0.53994 -0.53839 -0.53388 -0.53359 -0.53228 -0.53053 -0.52903 -0.52192 -0.44578 -0.44409 -0.43743 -0.43523 -0.42130 -0.41697 -0.41206 -0.40866 -0.40632 -0.40372 -0.39579 -0.39333 -0.38526 -0.38117 -0.37033 -0.33857 -0.33649 -0.33514 -0.33423 -0.33371 -0.33229 -0.33116 -0.32885 -0.32821 -0.32666 -0.32572 -0.32376 -0.32339 -0.32150 -0.00659 0.02067 0.02444 0.03967 0.04800 0.06170 0.06683 0.06843 0.06999 0.08673 0.09104 0.09435 0.10305 0.11050 0.11436 0.11664 0.12106 0.12361 0.13203 0.13780 0.13874 0.14566 0.15139 0.15452 0.15777 0.16326 0.16441 0.17009 0.17155 0.17493 0.17714 0.17983 0.18580 0.19133 0.19490 0.19720 0.19907 0.20577 0.20913 0.21368 0.21535 0.22337 0.22608 0.23216 0.23607 0.24165 0.24271 0.24392 0.25074 0.25104 0.25510 0.25684 0.26179 0.26306 0.26685 0.26892 0.27412 0.27489 0.27820 0.28091 0.28430 0.28611 0.29092 0.29470 0.29802 0.30324 0.30376 0.30913 0.31322 0.31584 0.32519 0.33285 0.33885 0.34856 0.35822 0.37263 0.38268 0.39935 0.40351 0.41648 0.42121 0.43011 0.44215 0.44663 0.45615 0.46165 0.46974 0.47359 0.48949 0.50058 0.50479 0.52114 0.52232 0.52766 0.53317 0.54495 0.54867 0.55416 0.55778 0.56509 0.56940 0.57883 0.58737 0.59093 0.59938 0.60120 0.61081 0.61826 0.62177 0.62726 0.64330 0.64502 0.64921 0.65852 0.66526 0.67699 0.68248 0.69810 0.69978 0.71491 0.72043 0.73039 0.92693 0.93535 0.94805 0.95476 0.95807 0.96289 0.97508 0.97803 0.98129 0.99258 1.00175 1.00453 1.01121 1.01802 1.02387 1.03315 1.03579 1.04042 1.04404 1.04666 1.05367 1.06198 1.06718 1.07254 1.07400 1.08448 1.09410 1.09591 1.09901 1.09939 1.10725 1.11019 1.11559 1.12469 1.12762 1.13134 1.13993 1.14660 1.14755 1.15849 1.16575 1.17972 1.18338 1.19162 1.19766 1.22974 1.23379 1.24924 1.26780 1.27100 1.27962 1.28520 1.28909 1.30075 1.30419 1.31229 1.31525 1.32149 1.33014 1.34109 1.34324 1.34972 1.36158 1.36740 1.36942 1.37274 1.38121 1.38558 1.39069 1.40495 1.40819 1.42199 1.43099 1.43254 1.44465 1.45889 1.46547 1.46737 1.48563 1.49732 1.50031 1.51555 1.52427 1.54345 1.55082 1.55663 1.56248 1.57834 1.58408 1.58611 1.58840 1.59716 1.60416 1.61189 1.61798 1.62521 1.63140 1.64266 1.64749 1.65575 1.66885 1.68297 1.70340 1.70530 1.71218 1.73292 1.73597 1.74354 1.74612 1.75994 1.77316 1.78133 1.79050 1.80005 1.81689 1.81964 1.84262 1.84567 1.85785 1.86843 1.91654 2.00882 2.01924 2.02419 2.03007 2.04026 2.04267 2.04996 2.05434 2.06279 2.15544 2.17414 2.20659 2.23248 2.23762 2.27492 2.28515 2.29201 2.30090 2.30459 2.30790 2.31587 2.33828 2.34976 2.35473 2.36471 2.40451 2.42451 2.43544 2.46153 2.48671 2.49654 2.52706 2.54735 2.56672 2.58895 2.59623 2.59915 2.60803 2.61784 2.64269 2.64920 2.66162 2.69035 2.70084 2.71035 2.72648 2.73131 2.74319 2.74560 2.76541 2.77249 2.78163 2.79031 2.80220 2.81256 2.82354 2.83550 2.85329 2.87253 2.89616 2.90260 2.92298 2.97021 3.07021 3.07819 3.08063 3.08288 3.08862 3.09670 3.10142 3.10566 3.10948 3.11487 3.11965 3.12319 3.12393 3.12662 3.13745 3.13981 3.14007 3.14635 3.14986 3.15802 3.15905 3.16415 3.17152 3.17586 3.18044 3.18851 3.19850 3.20410 3.28087 3.29091 3.29334 3.30314 3.30671 3.30969 3.31090 3.31499 3.32345 3.32991 3.33119 3.33498 3.34969 3.35678 3.35901 3.39667 3.51888 3.67015 3.68270 3.69560 3.70532 3.71024 3.72090 3.72680 3.72827 3.72992 3.73724 3.74635 3.75103 3.76938 3.81226 3.89368 3.89426 3.89750 3.90475 3.91160 3.91910 3.92215 3.93248 3.93513 3.93972 3.95033 3.95280 3.96227 3.97236 3.98719 4.00456 4.97542 4.99743 5.00015 5.00937 5.01428 5.01686 5.02137 5.03193 5.04119 5.05191 5.05831 5.11451 5.12783 5.15936 5.20399 5.37055 5.38447 5.39162 5.39902 5.40435 5.41182 5.44727 5.45752 5.46466 5.47333 5.48691 5.50914 5.52250 5.53265 5.63090 5.63841 5.64933 5.65775 5.66768 5.67368 5.67463 5.68525 5.70365 5.71425 5.71571 5.73712 5.74673 5.75138 5.77575 5.79589 49.87704 49.88024 49.88398 49.89483 49.89901 49.90800 49.91485 49.91993 49.92335 49.93831 49.94780 49.94899 49.95331 49.97531 49.98420 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 46 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 H -0.775623 0.418398 0.424112 -0.731885 0.431697 -0.676242 0.371774 0.332089 0.307707 -0.729877 0.316171 -0.888326 0.463896 -0.776875 0.429914 0.359877 -0.650706 0.460401 0.478940 -0.720182 0.324191 0.394126 -0.744992 0.390078 0.490097 -0.766656 0.434380 0.343834 -0.800874 0.429959 0.420839 -0.765279 0.399949 0.390956 -0.722421 0.406849 0.311716 -0.746459 0.355604 0.452268 -0.797750 0.336112 0.355144 0.477439 0.408136 0.377494 1.00000 4.0196 1.6915 -6.2500 7.6210 -89.2158 -64.8907 -86.4736 -5.5978 2.0816 10.5664 -9.0224 15.3027 -6.2802 -5.5978 2.0816 10.5664 218.1710 -2.7288 -71.9495 -35.4831 53.5820 -1.4915 21.4415 30.9032 -9.8629 -3.8947 -3261.4425 -1838.8448 -1179.0667 -87.2542 -146.4893 -117.4120 137.5442 20.1358 85.3652 -1228.5606 -773.0020 -438.7578 47.3809 10.5700 37.6858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF91 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.67001 RMSD=6.739e-09 Dipole=0.8675293,-1.2407953,2.5880324 Quadrupole=8.6432476,-1.4496438,-7.1936038,-7.5763128,-5.2831866,5.4735196 PG=C01 [X(H31O15)] 0 -3.3629008041 1.1549336536 1.0172525952 0 -1.564503817 0.046577169 3.0340567026 0 0.4556645283 0.1633396529 1.7556143943 0 1.5187898551 1.5308130348 1.1752416568 0 2.0132331664 1.0768345824 0.4526251248 0 1.8843383108 4.1477766775 0.0924681854 0 1.7017199691 3.3064933486 0.5567915826 0 2.1316953147 1.5886781261 1.9201786589 0 1.0389405796 4.6143730271 0.0909238722 0 -2.4072610699 0.3406299217 3.447624845 0 -2.1641418456 1.0746087041 4.0250570943 0 -0.2244436731 -0.4899792822 2.0171780599 0 0.2208752539 -1.3517281322 2.1720146578 0 -1.9494239636 -1.0363066977 -0.0168895347 0 -1.281414013 -0.804695047 0.673431159 0 -1.9985030843 -4.3386408139 0.4019246243 0 -0.5189538072 2.0896953307 -2.1790602041 0 -0.7769442411 2.2860306412 -1.2074477892 0 0.4787251095 2.3119700417 -2.2636320915 0 0.6755519818 -3.0889220983 2.2728412428 0 0.4672274317 -3.426473447 3.1527809268 0 -0.0451222274 -3.4154121123 1.6955845263 0 -1.2962389864 -3.677547883 0.37420157 0 -1.7275571756 -2.8120947624 0.2060378992 0 -0.6348856288 1.0640046223 -2.3149712489 0 2.8034588892 0.358195863 -0.9483418295 0 2.4172752195 -0.4282950063 -1.4015230386 0 3.7446579593 0.1732238433 -0.8396250084 0 -0.8608086985 -0.4016236394 -2.4349097501 0 -1.2757364995 -0.6570711892 -1.5752667339 0 0.010751845 -0.858414416 -2.4404382233 0 1.9880748244 2.6595967253 -2.2602348812 0 2.022887367 3.301995211 -1.5171725542 0 2.3813928667 1.8429325561 -1.8810875812 0 1.0364252405 -4.0214113827 -1.0679372647 0 0.1830433946 -3.9332830435 -0.5901889343 0 1.6899842857 -4.1836375055 -0.3759783876 0 -1.0790438097 2.5440434238 0.2869329375 0 -0.3258978941 2.1518479797 0.7610114018 0 -1.8811417942 2.045906983 0.5637507884 0 1.578555283 -1.6673384923 -2.2917264216 0 1.9913995905 -1.8713558834 -3.1404854594 0 -4.2069521513 1.6225127084 1.0207262982 0 1.4113621395 -2.5381998522 -1.8510929728 0 -3.1641265696 0.9236439802 1.9546462267 0 -2.6817668564 -0.4199720186 0.1692967054 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3629,1.1549,1.0173;-1.5645,.0466,3.0341;.4557,.1633,1.7556;1.5188,1.5308,1.1752;2.0132,1.0768,.4526;1.8843,4.1478,.0925;1.7017,3.3065,.5568;2.1317,1.5887,1.9202;1.0389,4.6144,.0909;-2.4073,.3406,3.4476;-2.1641,1.0746,4.0251;-.2244,-.49,2.0172;.2209,-1.3517,2.172;-1.9494,-1.0363,-.0169;-1.2814,-.8047,.6734;-1.9985,-4.3386,.4019;-.519,2.0897,-2.1791;-.7769,2.286,-1.2074;.4787,2.312,-2.2636;.6756,-3.0889,2.2728;.4672,-3.4265,3.1528;-.0451,-3.4154,1.6956;-1.2962,-3.6775,.3742;-1.7276,-2.8121,.206;-.6349,1.064,-2.315;2.8035,.3582,-.9483;2.4173,-.4283,-1.4015;3.7447,.1732,-.8396;-.8608,-.4016,-2.4349;-1.2757,-.6571,-1.5753;.0108,-.8584,-2.4404;1.9881,2.6596,-2.2602;2.0229,3.302,-1.5172;2.3814,1.8429,-1.8811;1.0364,-4.0214,-1.0679;.183,-3.9333,-.5902;1.69,-4.1836,-.376;-1.079,2.544,.2869;-.3259,2.1518,.761;-1.8811,2.0459,.5638;1.5786,-1.6673,-2.2917;1.9914,-1.8714,-3.1405;-4.207,1.6225,1.0207;1.4114,-2.5382,-1.8511;-3.1641,.9236,1.9546;-2.6818,-.42,.1693; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF91/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 14H2OH3O CONF91 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 46 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 954 A 864 A 864 1211 954 75 75 1462.2950985986 46 46 46 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) -0.0494663542 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.920648 0.000000 4.013711 2.393560 0.000000 4.898689 3.894207 1.826760 0.000000 5.406267 4.530499 2.226718 0.986278 0.000000 6.111125 6.112879 4.547846 2.855613 3.094675 0.000000 5.521921 5.237568 3.587373 1.889176 2.253723 0.978112 0.000000 5.585159 4.157005 2.206298 0.966402 1.558759 3.154472 2.234858 0.000000 5.674682 6.025339 4.787808 3.303686 3.687038 0.965615 1.538460 3.700691 0.000000 2.735516 0.983741 3.330266 4.689791 5.390064 6.645996 5.834123 4.949024 6.434954 0.000000 3.238883 1.548708 3.583876 4.679055 5.496611 6.426493 5.652881 4.811341 6.186039 0.965018 0.000000 3.681780 1.765700 0.978667 2.798450 3.148004 5.446122 4.500671 3.143504 5.600090 2.738755 3.200304 0.000000 4.523304 2.426098 1.588693 3.314692 3.473725 6.110334 5.147900 3.515771 6.371384 3.376145 3.874169 0.982290 0.000000 2.805156 3.260226 3.219530 4.476582 4.515358 6.448598 5.702620 5.224779 6.393131 3.756119 4.565019 2.722400 3.098547 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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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0811,3.3085,1.6302;1.1494,3.0322,-1.074;.1848,.9007,-1.5794;-1.5152,.3166,-1.905;-1.4058,-.6494,-1.7391;-4.3216,.3222,-1.3772;-3.3728,.4396,-1.584;-1.542,.4193,-2.8656;-4.5335,1.0515,-.7808;1.2024,3.9683,-.7761;.6013,4.4532,-1.3546;1.0384,1.2835,-1.2919;1.7624,.7751,-1.7188;1.4866,.8954,1.3652;1.2697,.9893,.4057;4.6796,-.0046,1.0852;-2.3474,-.3244,1.9176;-2.2163,.5538,1.4071;-2.8386,-.9592,1.2791;3.2852,-.0946,-2.1179;3.877,.4957,-2.6005;3.6329,-.1144,-1.2025;3.8721,-.2462,.6155;3.1376,.2456,1.0421;-1.3965,-.7113,2.0909;-1.2996,-2.3518,-1.2984;-.5804,-2.6799,-.7083;-1.3479,-2.9715,-2.037;-.003,-1.1756,2.3278;.5617,-.4318,2.005;.1911,-1.9232,1.7181;-3.5591,-1.8294,.2196;-3.9782,-1.1316,-.3313;-2.8066,-2.1402,-.3305;3.2126,-2.86,.0053;3.4763,-1.9502,.2639;3.3665,-2.8993,-.9471;-1.9986,1.8258,.5553;-1.712,1.494,-.3128;-1.2535,2.3561,.9183;.5686,-3.1596,.5085;.435,-4.0629,.8228;-.1309,4.0405,2.2221;1.5349,-3.0788,.3076;.4813,3.7057,.8216;1.153,1.7273,1.7492; 0.3074894 0.2435525 0.1889819 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= 864 RedAO= T EigKep= 7.59D-05 NBF= 864 NBsUse= 864 1.00D-06 EigRej= -1.00D+00 NBFU= 864 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= 923 923 923 923 923 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68199406172 -1147.71010940650 -0.028115344782 -1147.71021269666 -0.000103290164 -1147.71023208726 -0.000019390596 -1147.71024202064 -0.000009933382 -1147.71024210103 -0.000000080390 -1147.71024214081 -0.000000039779 -1147.71024214102 -0.000000000204 -1147.71024214124 -0.000000000222 -1147.71024214 9 1.143602099117e+03 -5.616941527325e+03 1.863367224052e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 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. PT4463S Tue Nov 5 20:53:20 2024 -19.16754 -19.13947 -19.13506 -19.13476 -19.13382 -19.13128 -19.13082 -19.12844 -19.12803 -19.12797 -19.12554 -19.12541 -19.12388 -19.12372 -19.12347 -1.07224 -1.03557 -1.03099 -1.02957 -1.02438 -1.01985 -1.01938 -1.01675 -1.01564 -1.01266 -1.00795 -1.00673 -1.00345 -1.00213 -0.99548 -0.56642 -0.56415 -0.55335 -0.54922 -0.54544 -0.54516 -0.54226 -0.54101 -0.53895 -0.53741 -0.53280 -0.53262 -0.53128 -0.52948 -0.52794 -0.52110 -0.44578 -0.44405 -0.43740 -0.43521 -0.42132 -0.41711 -0.41229 -0.40876 -0.40656 -0.40394 -0.39587 -0.39344 -0.38535 -0.38124 -0.37042 -0.33876 -0.33679 -0.33548 -0.33454 -0.33395 -0.33253 -0.33134 -0.32906 -0.32850 -0.32689 -0.32599 -0.32400 -0.32363 -0.32175 -0.00749 0.01965 0.02295 0.03818 0.04653 0.06037 0.06540 0.06693 0.06838 0.08513 0.08969 0.09283 0.10160 0.10928 0.11268 0.11540 0.11965 0.12235 0.13069 0.13638 0.13762 0.14416 0.14951 0.15263 0.15588 0.16138 0.16238 0.16750 0.16929 0.17301 0.17506 0.17750 0.18391 0.18879 0.19197 0.19488 0.19658 0.20254 0.20589 0.21051 0.21166 0.21919 0.22155 0.22819 0.23233 0.23631 0.23920 0.24056 0.24612 0.24782 0.24973 0.25305 0.25648 0.25858 0.26368 0.26650 0.27116 0.27252 0.27335 0.27687 0.27873 0.28260 0.28617 0.28805 0.29370 0.29514 0.29716 0.30485 0.30822 0.30956 0.31818 0.32241 0.32968 0.34136 0.34817 0.35983 0.37202 0.38221 0.38531 0.40136 0.40598 0.41152 0.42362 0.43153 0.44010 0.44550 0.44911 0.45722 0.46266 0.47269 0.48266 0.48674 0.49519 0.49995 0.50368 0.51258 0.51330 0.51775 0.52025 0.52562 0.52996 0.53835 0.54084 0.54350 0.55456 0.56008 0.56166 0.56756 0.57120 0.57622 0.57973 0.58528 0.58716 0.59437 0.59884 0.61091 0.61608 0.62192 0.62725 0.62973 0.64041 0.64105 0.64889 0.65681 0.66035 0.66726 0.67149 0.68109 0.68662 0.69344 0.69772 0.70484 0.71299 0.72008 0.73045 0.73451 0.74187 0.74692 0.74736 0.75283 0.76216 0.76740 0.78077 0.79237 0.79672 0.79758 0.79994 0.80931 0.81393 0.82183 0.82619 0.83230 0.83646 0.84223 0.84546 0.85179 0.85662 0.85991 0.86582 0.87056 0.87873 0.88206 0.88923 0.89732 0.89853 0.90282 0.90584 0.90679 0.91315 0.91664 0.92107 0.92708 0.92962 0.93104 0.94067 0.94349 0.94501 0.95168 0.95564 0.96198 0.96430 0.97377 0.97495 0.97976 0.98487 0.98950 0.99721 1.00183 1.00707 1.01270 1.01837 1.02055 1.02986 1.03238 1.03642 1.03850 1.04709 1.04963 1.05434 1.05891 1.06723 1.07283 1.07372 1.07983 1.08175 1.08484 1.08897 1.09349 1.10005 1.10387 1.10415 1.11320 1.11567 1.11875 1.12547 1.12866 1.13675 1.13861 1.14901 1.15495 1.15988 1.16609 1.16773 1.17149 1.17679 1.18146 1.18628 1.19283 1.19635 1.19725 1.20946 1.21488 1.21980 1.22483 1.23062 1.23414 1.23463 1.23971 1.24830 1.25302 1.26868 1.27538 1.28005 1.28669 1.29671 1.30006 1.30476 1.30952 1.32107 1.32967 1.33133 1.33847 1.34575 1.35064 1.35389 1.36800 1.36870 1.37271 1.37888 1.38818 1.39539 1.39843 1.40753 1.41308 1.42781 1.43391 1.43880 1.44296 1.46303 1.46710 1.47804 1.48762 1.49301 1.49688 1.49965 1.51989 1.52593 1.54080 1.54900 1.55374 1.55649 1.56365 1.56762 1.57222 1.57530 1.58463 1.59056 1.59541 1.59990 1.60590 1.60957 1.61841 1.62963 1.63455 1.64764 1.65947 1.66592 1.67184 1.68353 1.69445 1.71354 1.73021 1.74200 1.75274 1.75778 1.77867 1.78027 1.78981 1.79372 1.81935 1.83184 1.84421 1.86044 1.87416 1.87963 1.89164 1.90513 1.92837 1.94316 1.95474 1.96561 2.00658 2.02261 2.02896 2.04237 2.06133 2.07628 2.09599 2.10625 2.11840 2.13821 2.16214 2.18346 2.18824 2.20553 2.21704 2.22751 2.24094 2.26332 2.27595 2.29440 2.31842 2.32417 2.33803 2.34942 2.35133 2.37690 2.38735 2.41852 2.43094 2.70857 2.72278 2.73080 2.73987 2.74773 2.75386 2.75917 2.76820 2.77928 2.78547 2.79437 2.79866 2.80386 2.81615 2.82873 2.84721 2.86205 2.87052 2.88853 2.89474 2.90398 2.92075 2.94150 2.94709 2.95027 2.98629 2.99849 3.01471 3.02108 3.04663 3.07904 3.11266 3.12544 3.12851 3.14521 3.16401 3.17220 3.17623 3.19126 3.20035 3.20922 3.21856 3.22798 3.23095 3.24190 3.24395 3.26293 3.27678 3.28191 3.28530 3.29487 3.30114 3.30750 3.31777 3.32344 3.32952 3.33686 3.34179 3.34315 3.35052 3.36028 3.37122 3.37564 3.38406 3.38828 3.39319 3.40698 3.40935 3.41939 3.42857 3.43423 3.43812 3.44658 3.45021 3.45356 3.46466 3.46757 3.47433 3.47700 3.47929 3.48379 3.50126 3.50460 3.50746 3.52161 3.52671 3.52959 3.53311 3.53847 3.54572 3.55262 3.56087 3.57221 3.57455 3.57958 3.59287 3.60005 3.60455 3.61875 3.62647 3.63023 3.64806 3.66145 3.67904 3.69327 3.70595 3.76988 3.79323 3.81026 3.82547 3.83720 3.84586 3.85519 3.86645 3.89405 3.94348 3.96606 3.97171 3.98923 4.00122 4.00898 4.01635 4.02122 4.02786 4.03147 4.04451 4.05213 4.05831 4.07441 4.07984 4.08755 4.10397 4.11074 4.11640 4.14047 4.14851 4.15065 4.16384 4.17529 4.17638 4.18774 4.19072 4.20085 4.22188 4.22645 4.22970 4.24801 4.25870 4.27454 4.28203 4.29335 4.30353 4.32827 4.33497 4.34288 4.34635 4.35633 4.36151 4.37720 4.39396 4.40411 4.40770 4.41927 4.43291 4.44959 4.46212 4.47565 4.50976 4.62594 4.63918 4.64299 4.64787 4.65248 4.65528 4.65827 4.66877 4.68048 4.70499 4.73752 4.74883 4.76073 4.78387 4.78591 4.80870 4.83361 4.84635 4.85360 4.85604 4.86394 4.87709 4.89403 4.90094 4.90609 4.91739 4.92136 4.93402 4.93596 4.94941 5.01380 5.02222 5.02984 5.03413 5.04365 5.06189 5.06707 5.09119 5.09255 5.11166 5.14283 5.14950 5.15607 5.16344 5.16419 5.17606 5.18361 5.18677 5.20329 5.20504 5.21582 5.22363 5.23354 5.24032 5.25439 5.25728 5.26197 5.27167 5.28207 5.28336 5.28681 5.29411 5.30126 5.30327 5.30689 5.31679 5.32488 5.32859 5.33383 5.34786 5.34869 5.35512 5.36252 5.36768 5.36928 5.38334 5.39009 5.39200 5.40094 5.40993 5.41632 5.42279 5.42672 5.43140 5.43564 5.44298 5.44614 5.45248 5.45736 5.45895 5.46790 5.47532 5.47766 5.48168 5.50205 5.51413 5.51745 5.51857 5.53590 5.54706 5.55378 5.56303 5.56410 5.56838 5.57418 5.57722 5.57840 5.58405 5.58709 5.59012 5.59434 5.60399 5.60700 5.61395 5.61565 5.61919 5.62360 5.63394 5.63780 5.64587 5.65006 5.66578 5.66885 5.67879 5.69144 5.70498 5.71633 5.72907 5.74177 5.74423 5.75635 5.76639 5.77305 5.78675 5.78939 5.79717 5.80132 5.81715 5.83045 5.83921 5.87885 5.88037 5.89678 5.91660 5.93574 5.95840 5.97022 5.98627 6.00139 6.02260 6.73507 6.77583 6.93467 6.94784 6.95203 6.95683 6.97107 6.97171 6.98468 6.98594 6.98934 6.99645 7.00047 7.00319 7.00649 7.01833 7.02519 7.02837 7.03741 7.04194 7.04682 7.05641 7.07031 7.08666 7.09953 7.10079 7.11144 7.12702 7.14941 7.15438 7.19982 14.35921 14.36030 14.36776 14.37073 14.37790 14.38065 14.38736 14.39099 14.39164 14.39689 14.39745 14.39945 14.40519 14.40860 14.41142 14.41402 14.41688 14.42099 14.42761 14.42890 14.43225 14.43345 14.43638 14.44268 14.44472 14.44782 14.44857 14.45047 14.45487 14.46074 14.46213 14.46736 14.47112 14.47640 14.47943 14.48492 14.49281 14.49699 14.50514 14.51364 14.51824 14.52780 14.54764 14.56193 14.59150 14.65985 14.66779 14.67021 14.67532 14.67906 14.68478 14.68575 14.69147 14.69558 14.69732 14.69744 14.71933 14.73504 14.77461 14.84432 14.88279 15.04848 15.05226 15.05365 15.05539 15.06061 15.06233 15.06459 15.06626 15.07040 15.07202 15.07359 15.07927 15.08113 15.09825 50.00343 50.01141 50.01771 50.01989 50.02677 50.03086 50.03567 50.04381 50.05102 50.06121 50.08045 50.08590 50.09778 50.12738 50.14276 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 46 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 H -0.728517 0.513731 0.462742 -0.800924 0.500054 -0.729774 0.450671 0.309994 0.286028 -0.813445 0.289503 -0.945511 0.487923 -0.914556 0.572884 0.313397 -0.875216 0.603562 0.589121 -0.769497 0.295420 0.456561 -0.737490 0.435261 0.632505 -0.804190 0.507999 0.297638 -1.009161 0.532660 0.494471 -0.871176 0.426033 0.443105 -0.778170 0.465252 0.293588 -0.832236 0.368006 0.480240 -0.855529 0.301370 0.311106 0.558076 0.444359 0.342135 1.00000 3.7425 1.4983 -5.8948 7.1414 -87.4880 -64.2635 -85.3211 -5.3401 1.9734 10.4316 -8.4638 14.7607 -6.2969 -5.3401 1.9734 10.4316 207.5568 -3.6224 -69.1242 -33.6614 50.7599 -0.6220 19.8302 29.5670 -8.1666 -3.8827 -3220.6993 -1826.8717 -1165.5804 -81.6113 -137.2107 -112.4616 133.4984 17.5633 85.1730 -1211.1126 -763.3695 -438.1434 45.4697 9.3093 36.7142 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF91 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7102421 RMSD=3.208e-09 Dipole=0.8485719,-1.166406,2.4111386 Quadrupole=8.4333103,-1.2734916,-7.1598187,-7.3036884,-5.2098043,5.1527112 PG=C01 [X(H31O15)] 0 -3.3629008041 1.1549336536 1.0172525952 0 -1.564503817 0.046577169 3.0340567026 0 0.4556645283 0.1633396529 1.7556143943 0 1.5187898551 1.5308130348 1.1752416568 0 2.0132331664 1.0768345824 0.4526251248 0 1.8843383108 4.1477766775 0.0924681854 0 1.7017199691 3.3064933486 0.5567915826 0 2.1316953147 1.5886781261 1.9201786589 0 1.0389405796 4.6143730271 0.0909238722 0 -2.4072610699 0.3406299217 3.447624845 0 -2.1641418456 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1.0364252405 -4.0214113827 -1.0679372647 0 0.1830433946 -3.9332830435 -0.5901889343 0 1.6899842857 -4.1836375055 -0.3759783876 0 -1.0790438097 2.5440434238 0.2869329375 0 -0.3258978941 2.1518479797 0.7610114018 0 -1.8811417942 2.045906983 0.5637507884 0 1.578555283 -1.6673384923 -2.2917264216 0 1.9913995905 -1.8713558834 -3.1404854594 0 -4.2069521513 1.6225127084 1.0207262982 0 1.4113621395 -2.5381998522 -1.8510929728 0 -3.1641265696 0.9236439802 1.9546462267 0 -2.6817668564 -0.4199720186 0.1692967054