Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF412 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4481,-2.0458,.1833;-2.8548,.3157,.4974;.5323,-.7777,.65;2.0344,-1.2468,-2.6099;1.9548,-.3162,-2.3457;-1.9448,-.0009,3.6938;-1.4896,.6956,3.1764;1.1009,-1.5483,-2.6513;-2.7487,.423,4.0102;-2.7128,1.2151,.16;-2.2414,1.0933,-.6894;1.0724,.0201,.8871;1.8881,-.3131,1.2743;1.2389,-4.1118,.5875;1.9639,-3.5532,.2201;1.0321,-4.7299,-.1203;-2.7221,-1.3767,1.487;-2.4757,-.9547,2.3431;-3.4762,-1.9433,1.676;3.1044,-2.44,-.431;3.8515,-2.9406,-.7721;2.7038,-2.0119,-1.225;-.7421,1.7939,1.9388;-.0355,1.1846,1.6382;-1.4613,1.6664,1.2732;-.6514,-1.895,-2.5483;-.642,-2.0532,-1.5818;-.9632,-.9749,-2.609;.3416,4.2274,1.3131;-.4098,4.7893,1.1006;-.057,3.3623,1.5551;1.2323,1.2874,-1.52;1.2408,.8747,-.6303;1.4224,2.2448,-1.3714;1.6604,3.8961,-1.0292;1.1829,4.0226,-.1758;2.5917,3.9656,-.7979;-1.3101,.8412,-2.1979;-1.5552,1.4287,-2.9195;-1.2763,-1.9782,.7043;-.3722,1.0702,-1.9731;.0331,-2.8646,.4413; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520763/Gau-2828252.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520763/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF412/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2O CONF412 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 4 4 4 6 6 6 7 8 10 10 11 12 12 12 14 14 14 15 17 17 17 20 20 23 23 23 26 26 28 29 29 29 32 32 32 34 35 35 38 38 3 27 40 42 10 12 5 8 22 7 9 18 23 26 11 25 38 13 24 33 15 16 42 20 18 19 40 21 22 24 25 31 27 28 38 30 31 36 33 34 41 35 36 37 39 41 1.6695 1.7757 0.9807 0.9842 0.971 0.9922 0.9706 0.9819 1.718 0.9799 0.9624 1.7367 1.8157 1.7893 0.979 1.7348 1.7907 0.9625 1.7742 1.7496 0.9862 0.9621 1.7409 1.7216 0.9857 0.962 1.7507 0.9618 0.987 0.9802 0.9882 1.754 0.9794 0.9734 1.8941 0.962 0.9828 1.7224 0.9809 0.9874 1.6813 1.7031 0.9859 0.9621 0.9623 0.9913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 27 27 40 5 5 8 7 7 9 2 2 11 3 3 3 13 13 24 15 15 16 18 18 19 15 15 21 7 7 7 24 24 25 8 8 27 26 30 30 31 33 33 34 34 34 36 11 11 11 28 28 39 1 1 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 28 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 40 42 27 40 42 40 42 42 8 22 22 9 18 18 11 25 25 13 24 33 24 33 33 16 42 42 19 40 40 21 22 22 24 25 31 25 31 31 27 28 28 38 31 36 36 34 41 41 36 37 37 28 39 41 39 41 41 17 14 110.1885 107.1596 105.7562 115.8606 108.0863 109.3303 103.176 103.8533 105.5235 104.3865 96.9911 104.0198 104.8721 97.0927 103.9919 106.2136 106.8013 103.7601 125.8777 115.8789 96.1228 104.3476 94.1321 104.4509 106.1077 109.2077 122.1965 108.187 108.4077 104.8214 97.4606 94.6691 148.298 103.7661 101.953 104.6165 94.5107 97.2887 102.5495 162.0795 104.5815 105.0732 107.8404 105.6548 101.4397 110.461 103.3317 104.6882 104.5651 114.4 114.4114 105.5775 117.9884 95.5886 105.6675 163.4499 163.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 1 6 4 10 14 6 4 12 10 1 23 12 32 29 32 1 6 4 10 14 6 4 12 10 1 23 12 32 29 32 3 7 8 11 15 18 22 24 25 27 31 33 34 36 41 3 7 8 11 15 18 22 24 25 27 31 33 34 36 41 12 23 26 38 20 17 20 23 23 26 29 32 35 35 38 12 23 26 38 20 17 20 23 23 26 29 32 35 35 38 2 1 3 1 1 3 1 2 1 4 4 4 6 1 1 2 1 3 1 1 3 1 2 1 4 4 4 6 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 -2 176.6161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.4247 172.7368 177.775 173.8079 174.261 180.8968 171.7425 173.3219 172.0508 178.0358 177.2443 176.0066 179.4236 173.8172 182.6765 174.2859 174.9773 181.7272 179.5434 187.3248 180.7197 183.5132 183.9866 188.155 179.8591 172.7319 181.2904 179.8711 181.4259 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 27 27 27 40 40 40 42 42 42 3 3 40 40 42 42 3 27 42 3 27 40 5 5 8 8 5 5 22 22 7 7 9 9 9 9 9 18 18 18 2 2 2 11 11 11 2 2 2 25 25 25 3 3 3 13 13 13 33 33 33 3 3 13 13 24 24 16 16 42 42 15 16 18 19 7 7 24 24 25 25 8 27 26 26 26 30 30 31 31 33 33 41 41 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 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 17 17 23 23 23 23 23 23 26 26 28 28 28 29 29 29 29 32 32 32 32 32 32 32 32 32 32 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 40 40 40 42 42 42 20 20 20 20 26 26 26 26 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 38 38 38 38 38 38 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 20 20 20 20 42 42 40 40 29 29 29 29 29 29 28 28 38 38 38 35 35 35 35 35 35 35 35 38 38 38 38 38 38 13 24 33 13 24 33 13 24 33 8 28 8 28 8 28 17 17 17 14 14 14 15 21 15 21 27 28 27 28 19 40 19 40 24 25 31 24 25 31 7 24 31 7 24 31 28 39 41 28 39 41 7 25 31 7 25 31 7 25 31 34 41 34 41 34 41 21 22 21 22 1 1 1 1 30 36 30 36 30 36 38 38 11 39 41 34 37 34 37 36 37 36 37 11 28 39 11 28 39 -115.5169 107.1389 7.3211 118.5215 -18.8227 -118.6405 1.395 -135.9492 124.2331 42.7468 -54.5756 162.6748 65.3524 -71.3109 -168.6333 47.5273 -75.9122 161.7001 -58.619 59.3742 -173.6963 114.8098 -129.6337 6.5515 122.1081 -83.0247 19.8537 23.6763 126.5546 -158.2147 65.4902 -52.3188 171.3861 -173.4027 -69.3881 56.7154 -68.8403 35.1743 161.2778 -30.5281 67.2826 174.2119 -137.0733 -39.2626 67.6666 0.1563 141.3018 -103.0117 100.8964 -117.9581 -2.2716 52.4939 -43.4364 -150.6786 -73.048 -168.9783 83.7795 158.004 62.0737 -45.1685 157.6104 43.037 -87.1344 158.2922 49.1056 -65.4678 -54.7319 58.7202 -159.8001 -46.348 16.4248 -89.5483 -82.4129 153.0772 -85.2747 163.5381 148.4955 37.3083 40.9 -70.2872 -67.9395 28.3583 -58.615 162.3593 51.3029 -112.1212 138.6292 -1.0543 -110.3039 -35.1601 73.8106 72.4251 -178.6043 38.6462 -77.3859 161.8076 -72.9087 171.0593 50.2528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 490 A 476 A 728 490 1271.5664908225 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.27D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 28 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00134 0.00194 0.00251 0.00304 0.00322 0.00349 0.00415 0.00458 0.00527 0.00536 0.00553 0.00651 0.00735 0.00789 0.00811 0.00930 0.01161 0.01316 0.01365 0.01545 0.01696 0.01769 0.01847 0.01991 0.02221 0.02437 0.02717 0.02875 0.02978 0.03109 0.03255 0.03468 0.03601 0.03758 0.03881 0.04145 0.04198 0.04410 0.04556 0.04656 0.04774 0.04810 0.04955 0.05091 0.05197 0.05367 0.05528 0.05676 0.05745 0.05900 0.05990 0.06053 0.06108 0.06208 0.06347 0.06451 0.06503 0.06533 0.06785 0.06822 0.06925 0.06993 0.07060 0.07141 0.07171 0.07296 0.07383 0.07431 0.07596 0.07785 0.07927 0.08074 0.08255 0.08483 0.08682 0.08874 0.09217 0.09397 0.09789 0.10063 0.10311 0.11115 0.11292 0.11872 0.12195 0.12773 0.14214 0.14566 0.17213 0.19006 0.34082 0.43964 0.44869 0.45513 0.46575 0.47982 0.48171 0.48560 0.49001 0.49233 0.49508 0.49793 0.50106 0.50422 0.50636 0.50787 0.50996 0.51486 0.52906 0.53722 0.54046 0.54958 0.54995 0.55014 0.55032 0.55040 0.55077 0.55197 0.57015 -9.58501101e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 3.25372 3.36352 1.85364 1.85588 1.84484 1.87097 1.84303 1.85732 3.33615 1.85845 1.82398 3.35758 3.42691 3.45049 1.85248 3.35317 3.42443 1.82390 3.38575 3.34556 1.86278 1.82357 3.39385 3.33737 1.86270 1.82327 3.37072 1.82353 1.86576 1.85471 1.86529 3.33082 1.85594 1.84822 3.49128 1.82362 1.86358 3.33100 1.85708 1.85935 3.28169 3.35012 1.86278 1.82359 1.82373 1.87012 1.85640 1.88249 1.80550 2.04194 1.96116 1.89911 1.80382 1.85258 1.83968 1.83584 1.69527 1.93519 1.85443 1.69019 1.81441 1.85213 1.84526 1.85602 2.25669 2.01580 1.59903 1.83664 1.65008 1.90834 1.85839 1.90009 2.12302 1.94767 1.95515 1.83620 1.70354 1.66860 2.51021 1.81267 1.82971 1.84772 1.65475 1.67110 1.80031 2.87633 1.83688 1.93262 1.88585 1.85006 1.79522 1.93366 1.79804 1.92595 1.83650 1.82912 2.03990 1.85556 2.13152 1.71078 1.85194 2.87480 2.83120 3.06918 2.95285 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0.00018 -0.00011 0.00012 0.00000 -0.00003 -0.00007 -0.00002 -0.00007 -0.00020 -0.00013 -0.00007 -0.00019 -0.00008 0.00012 0.00034 -0.00014 -0.00016 0.00027 -0.00022 -0.00024 0.00033 -0.00016 -0.00017 0.00003 -0.00012 -0.00016 -0.00032 0.00018 0.00003 0.00068 0.00089 0.00053 -0.00060 -0.00078 -0.00037 0.00001 -0.00028 0.00007 -0.00022 0.00002 0.00007 0.00012 0.00016 0.00031 0.00050 0.00024 0.00043 0.00023 0.00022 0.00056 -0.00014 -0.00014 0.00020 -0.00005 -0.00008 -0.00013 -0.00009 -0.00012 -0.00018 0.00026 0.00022 0.00031 0.00024 0.00020 0.00028 0.00026 0.00011 0.00016 -0.00017 -0.00032 -0.00027 0.00033 0.00017 0.00023 -0.00009 0.00004 -0.00028 -0.00015 -0.00015 -0.00002 0.00007 -0.00009 0.00004 -0.00012 0.00070 0.00060 -0.00067 -0.00044 -0.00070 -0.00047 -0.00053 -0.00030 -0.00048 -0.00026 0.00102 0.00114 -0.00111 -0.00121 -0.00123 0.00048 0.00066 0.00045 0.00063 -0.00013 -0.00033 -0.00020 -0.00040 -0.00033 -0.00002 0.00003 -0.00031 0.00000 0.00005 3.25362 3.36351 1.85365 1.85587 1.84485 1.87098 1.84306 1.85733 3.33623 1.85849 1.82398 3.35767 3.42653 3.45048 1.85249 3.35335 3.42441 1.82390 3.38587 3.34566 1.86279 1.82357 3.39392 3.33731 1.86271 1.82327 3.37057 1.82354 1.86576 1.85470 1.86528 3.33065 1.85594 1.84824 3.49121 1.82363 1.86360 3.33066 1.85708 1.85936 3.28177 3.35025 1.86282 1.82360 1.82374 1.87012 1.85625 1.88229 1.80543 2.04215 1.96126 1.89917 1.80377 1.85268 1.83959 1.83585 1.69516 1.93489 1.85448 1.69013 1.81453 1.85217 1.84531 1.85609 2.25702 2.01534 1.59897 1.83667 1.65025 1.90831 1.85837 1.89989 2.12301 1.94745 1.95516 1.83619 1.70348 1.66877 2.51016 1.81265 1.82970 1.84769 1.65484 1.67123 1.80034 2.87615 1.83686 1.93242 1.88599 1.85006 1.79521 1.93353 1.79786 1.92581 1.83648 1.82881 2.04024 1.85550 2.13149 1.71085 1.85192 2.87462 2.83117 3.06929 2.95262 3.00907 3.16108 3.03587 2.95767 3.13188 2.96634 3.03377 3.01866 3.10041 3.04353 3.07821 3.08653 2.99592 3.17004 3.08238 3.05233 3.23357 3.05697 3.25739 3.15004 3.18473 3.20948 3.25196 3.18538 3.03456 3.20232 3.12103 3.16240 -1.99581 1.83509 0.17042 2.09846 -0.35382 -2.01850 0.08139 -2.37090 2.24762 0.70081 -0.97339 2.77643 1.10223 -1.24180 -2.91600 0.87011 -1.21983 2.81747 -0.80976 1.18510 -2.80778 1.95047 -2.21007 0.04637 2.16901 -1.45833 0.34623 0.44619 2.25075 -2.72337 1.20272 -0.83991 3.08618 2.99282 -1.47128 0.73534 -1.32939 0.48969 2.69632 -0.54794 1.16578 3.09768 -2.43275 -0.71904 1.21287 0.05033 2.49340 -1.74790 1.81451 -2.02561 0.01628 0.97412 -0.71325 -2.62127 -1.23485 -2.92222 1.45295 2.84000 1.15263 -0.75539 2.72579 0.69376 -1.53170 2.71945 0.86099 -1.17105 -0.81615 1.26144 -2.75041 -0.67282 0.00543 -1.87772 -1.48344 2.63159 -1.40043 2.81109 2.70332 0.63164 0.79713 -1.27454 -1.03914 0.64207 -1.17246 2.73877 0.73523 -2.01880 2.25106 -0.02568 -2.03900 -0.61570 1.33570 1.29318 -3.03861 0.58543 -1.27019 2.80183 -1.38002 3.04754 0.83638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001709 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.556958e-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 1 1 1 1 2 3 4 4 4 6 6 6 7 8 10 10 11 12 12 12 14 14 14 15 17 17 17 20 20 23 23 23 26 26 28 29 29 29 32 32 32 34 35 35 38 38 3 27 40 42 10 12 5 8 22 7 9 18 23 26 11 25 38 13 24 33 15 16 42 20 18 19 40 21 22 24 25 31 27 28 38 30 31 36 33 34 41 35 36 37 39 41 1.7218 1.7799 0.9809 0.9821 0.9762 0.9901 0.9753 0.9829 1.7654 0.9835 0.9652 1.7768 1.8134 1.8259 0.9803 1.7744 1.8121 0.9652 1.7917 1.7704 0.9857 0.965 1.7959 1.7661 0.9857 0.9648 1.7837 0.965 0.9873 0.9815 0.9871 1.7626 0.9821 0.978 1.8475 0.965 0.9862 1.7627 0.9827 0.9839 1.7366 1.7728 0.9857 0.965 0.9651 0.9896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 27 27 40 5 5 8 7 7 9 2 2 11 3 3 3 13 13 24 15 15 16 18 18 19 15 15 21 7 7 7 24 24 25 8 8 27 26 30 30 31 33 33 34 34 34 36 11 11 11 28 28 39 1 1 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 28 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 40 42 27 40 42 40 42 42 8 22 22 9 18 18 11 25 25 13 24 33 24 33 33 16 42 42 19 40 40 21 22 22 24 25 31 25 31 31 27 28 28 38 31 36 36 34 41 41 36 37 37 28 39 41 39 41 41 17 14 106.3637 107.8586 103.4477 116.9947 112.3665 108.8112 103.3514 106.1448 105.4061 105.1861 97.1316 110.8783 106.2512 96.8409 103.9583 106.1195 105.7254 106.3418 129.2988 115.4971 91.6174 105.2318 94.5428 109.3397 106.4776 108.8671 121.64 111.5932 112.0217 105.2064 97.6058 95.6039 143.8245 103.8582 104.8347 105.8665 94.8102 95.7469 103.1503 164.8015 105.2454 110.731 108.0514 106.0006 102.8585 110.7903 103.0202 110.3487 105.2238 104.8011 116.8779 106.3159 122.1273 98.0206 106.1084 164.7141 162.2158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 1 6 4 10 14 6 4 12 10 1 23 12 32 29 32 1 6 4 10 14 6 4 12 10 1 23 12 32 29 3 7 8 11 15 18 22 24 25 27 31 33 34 36 41 3 7 8 11 15 18 22 24 25 27 31 33 34 36 12 23 26 38 20 17 20 23 23 26 29 32 35 35 38 12 23 26 38 20 17 20 23 23 26 29 32 35 35 2 1 3 1 1 3 1 2 1 4 4 4 6 1 1 2 1 3 1 1 3 1 2 1 4 4 4 6 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 -2 175.8509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.186 172.3996 181.1135 173.9452 169.4487 179.4481 169.9653 173.8257 172.9578 177.6452 174.3915 176.3735 176.832 171.6478 181.6336 176.5974 174.8919 185.2631 175.1515 186.6368 180.488 182.4729 183.8935 186.335 182.5161 173.8713 183.4905 178.8261 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 27 27 27 40 40 40 42 42 42 3 3 40 40 42 42 3 27 42 3 27 40 5 5 8 8 5 5 22 22 7 7 9 9 9 9 9 18 18 18 2 2 2 11 11 11 2 2 2 25 25 25 3 3 3 13 13 13 33 33 33 3 3 13 13 24 24 16 16 42 42 15 16 18 19 7 7 24 24 25 25 8 27 26 26 26 30 30 31 31 33 33 41 41 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 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 17 17 23 23 23 23 23 23 26 26 28 28 28 29 29 29 29 32 32 32 32 32 32 32 32 32 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 40 40 40 42 42 42 20 20 20 20 26 26 26 26 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 38 38 38 38 38 38 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 20 20 20 20 42 42 40 40 29 29 29 29 29 29 28 28 38 38 38 35 35 35 35 35 35 35 35 38 38 38 38 38 13 24 33 13 24 33 13 24 33 8 28 8 28 8 28 17 17 17 14 14 14 15 21 15 21 27 28 27 28 19 40 19 40 24 25 31 24 25 31 7 24 31 7 24 31 28 39 41 28 39 41 7 25 31 7 25 31 7 25 31 34 41 34 41 34 41 21 22 21 22 1 1 1 1 30 36 30 36 30 36 38 38 11 39 41 34 37 34 37 36 37 36 37 11 28 39 11 28 -114.3712 105.1511 9.7732 120.2178 -20.2598 -115.6378 4.6442 -135.8335 128.7886 40.1514 -55.7645 159.0871 63.1713 -71.1601 -167.0759 49.8148 -69.9418 161.3992 -46.3614 67.9461 -160.8529 111.7529 -126.6119 2.6527 124.288 -83.5575 19.8336 25.5581 128.9492 -156.0555 68.8819 -48.1367 176.8007 171.4628 -84.3107 42.1002 -76.161 28.0655 154.4765 -31.3919 66.7984 177.4915 -139.381 -41.1907 69.5024 2.8689 142.8484 -100.1647 103.9501 -116.0705 0.9164 55.7984 -40.8723 -150.1967 -70.7418 -167.4125 83.2631 162.7013 66.0306 -43.2938 156.1813 39.747 -87.744 155.8217 49.3394 -67.0949 -46.766 72.2805 -157.5893 -38.5429 0.271 -107.6195 -84.9568 150.8043 -80.1986 161.0904 154.9189 36.208 45.6998 -73.0111 -59.5966 36.7222 -67.1138 156.9895 42.1961 -115.6964 128.9386 -1.4971 -116.8621 -35.27 76.5485 74.1051 -174.0765 33.5614 -72.7757 160.5313 -79.0516 174.6112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0436125472 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4482,-2.0458,.1833;-2.8548,.3157,.4974;.5323,-.7777,.6499;2.0344,-1.2468,-2.6099;1.9548,-.3162,-2.3457;-1.9448,-.0009,3.6938;-1.4896,.6956,3.1764;1.1009,-1.5483,-2.6513;-2.7487,.423,4.0102;-2.7128,1.2151,.16;-2.2415,1.0933,-.6894;1.0724,.0201,.8871;1.8881,-.3131,1.2743;1.2389,-4.1118,.5875;1.9639,-3.5532,.2201;1.0321,-4.7299,-.1203;-2.7221,-1.3767,1.487;-2.4757,-.9547,2.3431;-3.4762,-1.9433,1.676;3.1044,-2.44,-.431;3.8515,-2.9406,-.7721;2.7038,-2.0119,-1.2251;-.7421,1.7939,1.9388;-.0355,1.1846,1.6382;-1.4613,1.6664,1.2732;-.6514,-1.8951,-2.5483;-.642,-2.0532,-1.5818;-.9632,-.9749,-2.609;.3416,4.2274,1.313;-.4098,4.7893,1.1006;-.057,3.3623,1.5551;1.2323,1.2874,-1.52;1.2408,.8747,-.6303;1.4223,2.2448,-1.3714;1.6604,3.8961,-1.0292;1.1829,4.0226,-.1758;2.5917,3.9656,-.7979;-1.3101,.8412,-2.1979;-1.5552,1.4287,-2.9195;-1.2762,-1.9782,.7043;-.3722,1.0702,-1.9731;.0331,-2.8646,.4413; 0.000000 3.386379 0.000000 1.669474 3.562483 0.000000 3.821495 6.000135 3.619859 0.000000 3.893763 5.622727 3.348170 0.970618 0.000000 4.329553 3.338496 4.000525 7.558001 7.195932 0.000000 4.190295 3.030723 3.555477 7.047914 6.586406 0.979855 0.000000 3.268348 5.388572 3.437377 0.981888 1.529927 7.206323 6.760766 0.000000 5.102228 3.516019 4.847437 8.336211 7.941422 0.962367 1.534553 7.942358 0.000000 3.970240 0.971045 3.839511 6.022410 5.514523 3.815311 3.296195 5.484905 3.930978 0.000000 3.719092 1.545764 3.603890 5.239033 4.726380 4.527465 3.958259 4.690262 4.774150 0.979010 0.000000 2.659936 3.957566 0.992161 3.841820 3.367841 4.120860 3.501570 3.870519 4.951446 4.035402 3.823430 0.000000 3.106573 4.847093 1.563319 3.997610 3.620610 4.543361 4.005483 4.190023 5.433826 4.974469 4.784059 0.962456 0.000000 2.697779 6.030761 3.408792 4.366347 4.850003 6.056786 6.103997 4.132857 6.941264 6.646443 6.390382 4.146120 3.914583 0.000000 2.844546 6.185902 3.152435 3.651518 4.130506 6.321637 6.222441 3.606818 7.237677 6.679206 6.332617 3.742742 3.408204 0.986218 0.000000 3.080207 6.399067 4.057481 4.397177 5.028336 6.765524 6.831054 4.066113 7.609746 7.031790 6.704469 4.855799 4.710223 0.962138 1.539027 0.000000 2.705186 1.964979 3.413225 6.279004 6.138978 2.714173 2.944037 5.636499 3.099362 2.911772 3.326950 4.087619 4.736021 4.896890 5.319807 5.284062 0.000000 3.156913 2.272490 3.456285 6.705134 6.482388 1.736663 2.095317 6.171573 2.179890 3.087093 3.666757 3.957150 4.538340 5.181509 5.565004 5.711840 0.985697 0.000000 3.377488 2.622659 4.298708 7.015755 6.951015 3.192076 3.627872 6.311183 3.402517 3.585612 4.042368 5.016618 5.620856 5.302750 5.857073 5.596084 0.962003 1.556668 0.000000 3.626804 6.630910 3.247761 2.704882 3.081856 6.961189 6.629544 3.120724 7.885484 6.895623 6.413244 3.452361 2.985266 2.704179 1.721640 3.103976 6.225564 6.406238 6.927515 0.000000 4.494466 7.562401 4.209229 3.090092 3.600137 7.885585 7.572290 3.610515 8.817402 7.824879 7.307756 4.386566 3.866115 3.169479 2.218701 3.402220 7.124654 7.326748 7.789849 0.961757 0.000000 3.452453 6.267619 3.123218 1.717971 2.166112 7.060349 6.654915 2.195096 7.941437 6.455354 5.863856 3.354342 3.130247 3.137026 2.238638 3.376766 6.099076 6.377812 6.827343 0.987037 1.544309 0.000000 4.232190 2.954044 3.146121 6.135600 5.484744 2.783514 1.815652 5.969591 3.193160 2.717159 3.105853 2.746779 3.434898 6.374011 6.234398 7.067349 3.765213 3.274682 4.637968 6.191757 7.131990 6.030602 0.000000 3.566921 3.163154 2.269289 5.314408 4.699466 3.045759 2.172478 5.211564 3.683472 3.058507 3.208216 1.774169 2.464843 5.548038 5.334384 6.262093 3.714982 3.320910 4.650155 5.222914 6.159177 5.091137 0.980245 0.000000 3.999357 2.090047 3.215004 5.982108 5.356962 2.978731 2.136615 5.683425 3.270171 1.734755 2.188402 3.046132 3.890563 6.414769 6.331281 7.005105 3.300827 3.007261 4.153528 6.372835 7.323483 6.092563 0.988152 1.548649 0.000000 2.743309 4.361041 3.588662 2.763660 3.053899 6.650139 6.339255 1.789264 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4.354739 4.496611 4.998777 5.598603 9.067071 8.718200 9.704884 6.596619 6.229403 7.420378 8.182819 9.023127 7.833214 3.128195 3.663713 3.299720 7.619272 7.353174 6.877010 0.962006 0.000000 5.593112 4.269526 4.278574 6.554808 5.726707 4.410141 3.433979 6.568811 4.681022 3.689259 3.867611 3.590581 4.167787 7.647141 7.327401 8.335300 5.437416 5.010768 6.313098 6.899747 7.772966 6.650834 1.754022 2.179374 2.219864 6.695641 6.285754 6.080525 0.982789 1.538628 0.000000 4.103103 4.660320 3.076244 2.872886 1.943045 6.239978 5.460295 3.055896 6.868628 4.288508 3.576922 2.725009 3.286316 5.795983 5.195638 6.181202 5.637038 5.805123 6.543797 4.310974 5.029505 3.624616 4.014709 3.404701 3.898866 3.838466 3.830981 3.335261 4.178881 4.671931 3.927322 0.000000 3.470359 4.284610 2.207054 3.008234 2.206957 5.441680 4.688006 3.158323 6.136228 4.046119 3.489565 1.749555 2.336061 5.133031 4.566390 5.631571 5.025451 5.098946 5.958937 3.807891 4.625188 3.290363 3.372938 2.621213 3.398710 3.863999 3.608667 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3.518786 4.013789 4.689706 3.560255 0.982725 0.000000 5.061674 5.121766 3.803422 3.723863 2.753483 6.461296 5.586047 4.010416 7.098980 4.595413 3.997799 3.231317 3.741175 6.760306 6.144323 7.363053 6.327160 6.375388 7.259696 5.133058 5.797197 4.491938 3.926958 3.465402 3.937059 4.827361 4.832807 4.238989 3.542071 4.118131 3.464763 0.983928 1.570646 0.000000 6.611386 6.109016 5.235056 5.441456 4.466716 7.125219 6.164563 5.771648 7.604393 5.412748 4.990725 4.504240 4.948750 8.346570 7.743062 9.015801 7.460718 7.358760 8.395421 6.686671 7.312738 6.133332 4.374964 4.203524 4.535133 6.516870 6.515890 5.837900 2.747332 3.219860 3.177367 2.754393 3.156839 1.772809 0.000000 6.477757 5.682784 5.067530 5.903897 4.942737 6.425841 5.448559 6.147226 6.832772 4.976784 4.723214 4.306684 4.803029 8.319291 7.800869 9.044309 7.013906 6.812462 7.942013 6.908395 7.612403 6.437922 3.665467 3.648376 3.911490 6.713943 6.594524 6.021928 1.762689 2.289671 2.270878 3.107138 3.261872 2.214036 0.985741 0.000000 7.104739 6.881878 5.614703 5.709793 4.756805 7.587271 6.637337 6.177233 8.092528 6.241718 5.842180 4.793259 5.063446 8.584879 7.919248 9.281959 8.108339 7.950577 9.059984 6.726979 7.274243 6.247662 4.908352 4.650885 5.214508 7.119979 7.092576 6.520672 3.163580 3.750536 3.674716 3.240204 3.559094 2.294311 0.965003 1.549997 0.000000 3.964653 3.234386 3.859097 3.897943 3.403274 6.108719 5.464829 3.363070 6.664628 2.789629 1.812128 4.074922 4.937246 6.396425 6.114148 6.730960 4.711391 5.202662 5.429416 5.837067 6.607356 5.060572 4.290419 4.098776 3.577934 2.803090 3.051737 1.847508 5.186578 5.338479 4.705973 2.719391 3.053353 3.238541 4.505003 4.610266 5.333192 0.000000 4.916810 3.919562 4.794691 4.461109 3.937593 6.897703 6.220007 3.978958 7.384188 3.338126 2.407582 4.937143 5.788123 7.316937 7.006261 7.614387 5.524094 6.019593 6.194043 6.632316 7.352083 5.801563 4.947171 4.854125 4.215893 3.469820 3.882910 2.498210 5.447387 5.477013 5.106232 3.198699 3.731308 3.536949 4.563907 4.751205 5.435110 0.965077 0.000000 0.980902 2.636814 2.227693 4.790771 4.804248 3.621426 3.629304 4.183491 4.421337 3.417039 3.439190 3.140727 3.678876 3.343116 3.677320 3.808376 1.783706 2.300069 2.432711 4.609019 5.504128 4.491043 3.972954 3.539241 3.618280 3.334262 2.390641 3.516146 6.494773 6.915531 5.572559 4.796449 4.135099 5.534478 6.954243 6.698830 7.507192 4.185762 5.117888 0.000000 3.941626 3.647894 3.446764 3.351045 2.679716 6.064040 5.339870 3.041341 6.683606 3.187463 2.295816 3.471552 4.277702 6.179543 5.773457 6.597841 5.021176 5.382219 5.837603 5.262387 6.019664 4.482506 3.985657 3.655202 3.465803 3.038952 3.207596 2.214239 4.648440 4.939004 4.230811 1.736596 2.177407 2.279665 3.687038 3.873716 4.453711 0.989623 1.562274 4.306026 0.000000 0.982088 4.137350 2.171535 4.090481 4.347590 4.684403 4.689272 3.620790 5.585342 4.797634 4.622405 3.113053 3.279156 1.795946 2.116020 2.303152 3.320150 3.689225 3.843355 3.299221 4.114611 3.357578 4.910613 4.214348 4.757679 3.275716 2.337279 3.793968 7.231995 7.803670 6.375318 4.875404 4.188247 5.717358 7.291849 7.183459 7.696743 4.867373 5.812213 1.596221 4.783865 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8323,1.1493,.282;-.9015,2.1001,1.7264;.7814,.3388,-.8149;2.1689,-2.7143,.3772;1.2059,-2.7742,.2347;-1.224,3.7375,-1.2662;-1.6763,2.869,-1.1746;2.2516,-2.0416,1.089;-1.9166,4.3978,-1.1398;-1.6484,1.4916,1.8841;-1.2528,.6335,2.1453;.1229,-.1233,-1.392;.5772,-.3061,-2.2237;4.0402,1.0427,-1.3498;3.8177,.1013,-1.5394;4.854,1.0115,-.8321;.3164,3.3278,.9717;-.2014,3.6075,.181;.6353,4.1366,1.39;3.1939,-1.5157,-1.8788;3.8894,-2.1056,-2.1942;2.8327,-1.9506,-1.0694;-2.2345,1.1866,-.792;-1.4382,.7098,-1.111;-2.0932,1.2574,.1824;2.1541,-.6866,2.309;2.1064,.027,1.6359;1.2162,-.8338,2.5441;-4.2668,-.6265,-1.1559;-4.9655,-.4046,-.5283;-3.5599,.0444,-1.0049;-.6253,-2.2986,.1089;-.4174,-1.5476,-.4898;-1.5148,-2.6218,-.1604;-3.1755,-3.0806,-.5778;-3.5942,-2.2174,-.8041;-3.187,-3.5903,-1.3971;-.6212,-1.025,2.5116;-1.0959,-1.535,3.1793;1.4302,2.0176,.4978;-.6914,-1.5413,1.6703;2.6447,1.2998,-.249; 0.3278780 0.2654546 0.2061836 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 485 484 484 485 485 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.37D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 485 483 484 484 485 MxSgAt= 42 MxSgA2= 42. 1 -5.26269969e-01 1.29929551e+00 -1.90775320e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.000275296 -0.000233457 -0.001438805 -0.000377443 -0.003883748 0.001699507 -0.000159212 -0.000961603 -0.000190912 0.002128769 -0.001516018 -0.001350407 -0.000575994 0.004159520 0.000938139 0.001138852 -0.002293754 0.001143850 0.001824498 0.002509020 -0.001965714 -0.001962028 -0.000717383 -0.000450021 -0.002737468 0.001035375 0.002133289 -0.001786095 0.002120797 0.000651254 0.001163011 -0.000258716 -0.002926527 -0.000554827 0.002017122 0.000170042 0.002308288 -0.000921308 0.001010087 -0.000169313 -0.000744314 0.002940210 0.001109311 0.001328251 -0.000680510 -0.000932773 -0.002981135 -0.001646701 0.000441043 0.001639571 -0.002397388 0.000016224 0.000350837 0.001235216 -0.002266383 -0.001871887 0.000264954 -0.000205883 0.000408121 0.003154859 0.003135513 -0.001707445 -0.000748868 -0.000652883 0.001194972 -0.001647814 -0.000196233 0.001126413 0.001642645 0.001488139 -0.001182533 -0.000652042 0.000039538 -0.000001536 0.000078110 0.000087454 -0.002415956 -0.002730649 0.000090263 -0.000332482 0.003080634 -0.001383328 0.003407526 -0.000141361 0.002456517 0.001411532 0.000202954 -0.002452279 0.002713744 -0.000245300 -0.001434419 -0.003187510 0.001052008 0.001505985 -0.001117027 -0.002553605 0.000239717 -0.000767842 0.002040470 -0.000395620 -0.000599399 -0.000197459 -0.000632384 0.001003501 -0.002151910 -0.000744108 0.000461167 0.001510443 0.003463225 0.000955579 0.000090700 -0.001640182 -0.002171370 0.000721177 -0.001111625 0.001721153 -0.002211816 -0.000969816 0.000031813 0.000523614 0.001386392 0.000332041 -0.000120214 -0.000407148 -0.000061630 0.000163860 0.004159520 0.001609995 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.73988272029 -1070.73988342235 -0.000000702055 -1070.73988341288 0.000000009465 -1070.73988343621 -0.000000023331 -1070.73988343643 -0.000000000213 -1070.73988343642 0.000000000005 -1070.73988344 6 1.067085666720e+03 -5.056592758074e+03 1.656375511108e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31414.500S Tue Nov 5 10:16:27 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.887097 0.340278 0.384823 -0.728232 0.345172 -0.715545 0.399325 0.368164 0.312603 -0.726591 0.396100 -0.721118 0.329310 -0.738790 0.439121 0.308650 -0.757500 0.410005 0.350044 -0.776809 0.335992 0.423606 -0.815131 0.408399 0.399826 -0.715100 0.363416 0.347713 -0.751822 0.314127 0.438335 -0.910978 0.426736 0.488804 -0.760644 0.437894 0.316696 -0.778899 0.335041 0.446363 0.447919 0.469796 -0.00000 -19.12986 -19.12835 -19.12719 -19.12521 -19.12242 -19.12229 -19.12218 -19.12211 -19.11977 -19.11886 -19.11529 -19.11418 -19.11417 -19.10923 -1.02977 -1.02246 -1.02039 -1.01857 -1.01592 -1.01297 -1.01034 -1.00685 -1.00575 -1.00059 -0.99789 -0.99235 -0.99173 -0.98743 -0.54718 -0.54340 -0.54027 -0.53740 -0.53282 -0.53188 -0.52991 -0.52928 -0.52913 -0.52763 -0.52482 -0.52366 -0.51844 -0.51520 -0.43922 -0.43554 -0.42963 -0.42331 -0.41790 -0.40766 -0.40285 -0.39789 -0.39200 -0.38992 -0.38449 -0.38147 -0.37863 -0.36322 -0.33167 -0.33072 -0.32724 -0.32523 -0.32396 -0.32291 -0.32206 -0.32097 -0.32030 -0.31982 -0.31678 -0.31612 -0.31510 -0.31074 -0.00104 0.02618 0.03032 0.04137 0.05817 0.06363 0.06813 0.07424 0.07832 0.09348 0.09755 0.10966 0.11371 0.11460 0.11972 0.12395 0.13029 0.13246 0.13487 0.14370 0.14463 0.15167 0.15805 0.16195 0.16369 0.16760 0.17202 0.17460 0.17561 0.18239 0.18836 0.19140 0.19582 0.20078 0.20145 0.20665 0.21315 0.21660 0.22005 0.22439 0.23241 0.23501 0.23622 0.24237 0.24352 0.25264 0.25432 0.26140 0.26361 0.26615 0.27019 0.27282 0.27796 0.27928 0.28090 0.28360 0.28525 0.28688 0.29044 0.29508 0.29811 0.30172 0.30387 0.30969 0.31273 0.32010 0.33069 0.34294 0.35046 0.35843 0.38347 0.38545 0.39334 0.40825 0.42084 0.44478 0.46232 0.46744 0.47102 0.49203 0.49517 0.49871 0.51406 0.51632 0.52117 0.52630 0.53230 0.54491 0.54610 0.54703 0.56106 0.56412 0.56866 0.57138 0.58706 0.59703 0.60179 0.60652 0.61386 0.62058 0.63010 0.63741 0.64373 0.65360 0.66165 0.67084 0.67965 0.68309 0.69802 0.71245 0.72663 0.73630 0.93224 0.94214 0.94825 0.95660 0.96957 0.97651 0.98004 0.98914 0.98997 1.00129 1.00810 1.01156 1.02016 1.02634 1.02912 1.03599 1.04508 1.05190 1.05350 1.05778 1.06466 1.07137 1.07638 1.08123 1.08409 1.09515 1.09637 1.10555 1.10949 1.11337 1.11529 1.12601 1.13051 1.13921 1.14433 1.14716 1.15559 1.16600 1.17188 1.18752 1.21243 1.22729 1.24402 1.25117 1.26039 1.26897 1.27256 1.28375 1.29088 1.29529 1.29898 1.30546 1.31144 1.31960 1.32233 1.32739 1.34293 1.34680 1.35293 1.36699 1.36825 1.37076 1.37786 1.38366 1.38973 1.39593 1.41547 1.41677 1.42402 1.42974 1.43659 1.44739 1.45630 1.46417 1.47661 1.47953 1.49516 1.50500 1.52202 1.54132 1.55336 1.56498 1.57040 1.57638 1.59514 1.59717 1.60925 1.61260 1.61987 1.62691 1.63103 1.64391 1.66530 1.67020 1.68075 1.69622 1.70317 1.71858 1.72227 1.72507 1.73924 1.75544 1.76052 1.76408 1.78342 1.79344 1.79505 1.80872 1.83813 1.86343 1.88255 1.90894 2.02482 2.02932 2.03254 2.03925 2.04724 2.05310 2.06082 2.08166 2.20785 2.21778 2.26312 2.26913 2.28198 2.29326 2.30784 2.31489 2.32045 2.32708 2.33238 2.35380 2.36813 2.38795 2.40260 2.42132 2.44566 2.46950 2.48193 2.54519 2.55842 2.56762 2.57704 2.58498 2.58565 2.60179 2.61623 2.63010 2.68932 2.70336 2.70828 2.71536 2.71844 2.72516 2.74003 2.74929 2.75692 2.76146 2.77186 2.77368 2.78478 2.79519 2.83796 2.84335 2.85417 2.87402 2.88504 2.93961 3.06505 3.07865 3.08157 3.08832 3.08885 3.09448 3.09698 3.09863 3.10540 3.10681 3.11446 3.11868 3.12126 3.12573 3.12884 3.14086 3.14378 3.15086 3.15288 3.16267 3.16839 3.17161 3.17706 3.18196 3.18621 3.19027 3.20216 3.20803 3.29705 3.29839 3.30415 3.30529 3.31251 3.31490 3.32700 3.32935 3.34066 3.34266 3.34749 3.36334 3.38679 3.40534 3.67572 3.69437 3.69950 3.70795 3.71304 3.72198 3.72605 3.73070 3.74344 3.75584 3.76368 3.76817 3.77988 3.78415 3.89771 3.90090 3.91183 3.92348 3.92688 3.92940 3.93776 3.94300 3.94756 3.95614 3.96578 3.97237 3.99347 4.00365 4.99560 4.99907 5.00365 5.00767 5.01269 5.02549 5.03809 5.04705 5.06456 5.06794 5.09309 5.10752 5.11941 5.23926 5.36797 5.38353 5.38874 5.40106 5.40968 5.42484 5.44099 5.46235 5.46957 5.47004 5.49274 5.50513 5.53450 5.55262 5.65707 5.66008 5.66498 5.67032 5.67429 5.68507 5.68936 5.69830 5.71052 5.72232 5.72357 5.74474 5.75396 5.76984 49.87462 49.87966 49.88195 49.89903 49.90768 49.91191 49.92423 49.92912 49.93224 49.94372 49.95456 49.96681 49.97941 49.98921 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.859207 0.360989 0.370695 -0.737006 0.352318 -0.728047 0.394404 0.365816 0.320984 -0.755068 0.396652 -0.706255 0.334608 -0.742993 0.429176 0.316320 -0.746639 0.400257 0.353640 -0.767751 0.339834 0.414817 -0.790603 0.399192 0.397475 -0.736479 0.372115 0.355233 -0.755070 0.318721 0.430545 -0.878516 0.415267 0.474915 -0.756919 0.429771 0.319958 -0.752983 0.340184 0.439276 0.420176 0.450199 -0.00000 -4.48095028e-01 1.48264480e+00 -4.47515914e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1389 3.7685 -1.1375 4.0979 -86.8947 -83.1168 -103.4666 1.6379 -8.7002 14.5491 4.2647 8.0426 -12.3072 1.6379 -8.7002 14.5491 56.1164 141.2243 -1.2808 -32.4102 14.7207 -21.3579 -21.6053 -47.2479 2.2195 42.9388 -2534.0154 -1953.8826 -1220.9913 -126.5140 -205.2026 -41.6807 259.1999 -103.7219 12.9757 -915.3171 -901.0440 -558.1027 144.1724 84.9408 52.7940 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1070.7398834 3.972E-9 1.249E-5 10.0124486,4.1420364,-14.154485,-0.6451302,-7.3877343,-3.3499543 C01 [X(H28O14)] -0.7563998 -0.0470301 1.4230048 -0.000017947 -0.000017969 -0.000048631 -0.000004049 -0.000002481 0.000001097 0.000006637 -0.000001885 -0.000009505 0.000021247 -0.000001857 0.000007018 -0.000007871 0.000002780 -0.000014023 0.000007689 0.000013329 0.000001554 -0.000002191 0.000006074 0.000007443 -0.000009429 -0.000008238 0.000004330 -0.000004032 -0.000003341 -0.000004188 -0.000002350 0.000003846 -0.000005372 0.000002901 -0.000005509 -0.000008743 -0.000010028 0.000006735 0.000040651 0.000005596 -0.000005969 -0.000015243 -0.000017399 0.000002617 -0.000022654 0.000003058 -0.000001638 0.000005541 -0.000003601 -0.000002314 0.000006783 -0.000010005 0.000000214 -0.000011562 0.000004101 -0.000003011 -0.000006891 -0.000003352 0.000003113 -0.000001390 0.000001637 -0.000001771 0.000002833 -0.000002959 -0.000006590 0.000004909 -0.000011854 -0.000006543 -0.000006384 -0.000002538 -0.000025529 -0.000001934 -0.000003560 0.000014258 -0.000004461 0.000009573 0.000008293 0.000006918 0.000035367 -0.000000580 0.000017493 -0.000013485 0.000004733 -0.000017716 -0.000028855 -0.000001396 -0.000006778 0.000011437 -0.000016767 -0.000019388 0.000000914 0.000000332 -0.000001944 0.000000884 0.000020015 0.000008168 -0.000013444 -0.000005017 0.000002197 0.000010137 -0.000001804 0.000000443 0.000003907 0.000005738 0.000002335 0.000009744 0.000003461 -0.000009740 -0.000005973 0.000000955 0.000016307 0.000004910 -0.000003757 0.000001783 0.000008012 0.000020553 0.000019489 0.000006601 -0.000005499 -0.000008206 -0.000005544 0.000005057 0.000033454 0.000004453 -0.000002621 -0.000012260 0.000021662 0.000009984 0.000046268 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5314,-2.0973,.1726;-2.8243,.1704,.426;.5454,-.8298,.6182;2.0162,-1.176,-2.6043;1.9352,-.2433,-2.3308;-1.8269,-.0175,3.6986;-1.4266,.6887,3.1434;1.0826,-1.4782,-2.6596;-2.5115,.4249,4.2157;-2.7104,1.0714,.0679;-2.2428,.9695,-.7876;1.111,-.0515,.8519;1.9329,-.4139,1.2049;1.2199,-4.136,.7429;1.923,-3.6208,.2825;1.0569,-4.9023,.1794;-2.8078,-1.369,1.5169;-2.5438,-.9598,2.3739;-3.5657,-1.9353,1.706;3.0847,-2.507,-.4447;3.8593,-2.9727,-.7829;2.706,-2.0341,-1.2243;-.725,1.7536,1.8541;.0012,1.1561,1.5732;-1.4381,1.5864,1.1924;-.7057,-1.8343,-2.5631;-.7024,-2.0111,-1.597;-.9944,-.9014,-2.6176;.2576,4.2644,1.3248;-.5,4.8479,1.1952;-.1281,3.3779,1.5194;1.2899,1.3394,-1.5098;1.2742,.9077,-.6271;1.49,2.2884,-1.3441;1.7071,4.013,-.9954;1.2057,4.1346,-.1556;2.6273,4.1965,-.77;-1.2701,.9002,-2.315;-1.5239,1.5063,-3.0218;-1.3497,-1.9977,.7043;-.3434,1.1417,-2.0657;-.0615,-2.909,.4635; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF412 water EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5314,-2.0973,.1726;-2.8243,.1704,.426;.5454,-.8298,.6182;2.0162,-1.176,-2.6043;1.9352,-.2433,-2.3308;-1.8269,-.0175,3.6986;-1.4266,.6887,3.1434;1.0826,-1.4782,-2.6596;-2.5115,.4249,4.2157;-2.7104,1.0714,.0679;-2.2428,.9695,-.7876;1.111,-.0515,.8519;1.9329,-.4139,1.2049;1.2199,-4.136,.7429;1.923,-3.6208,.2825;1.0569,-4.9023,.1794;-2.8078,-1.369,1.5169;-2.5438,-.9598,2.3739;-3.5657,-1.9353,1.706;3.0847,-2.507,-.4447;3.8593,-2.9727,-.7829;2.706,-2.0341,-1.2243;-.725,1.7536,1.8541;.0012,1.1561,1.5732;-1.4381,1.5864,1.1924;-.7057,-1.8343,-2.5631;-.7024,-2.0111,-1.597;-.9944,-.9014,-2.6176;.2576,4.2644,1.3248;-.5,4.8479,1.1952;-.1281,3.3779,1.5194;1.2899,1.3394,-1.5098;1.2742,.9077,-.6271;1.49,2.2884,-1.3441;1.7071,4.013,-.9954;1.2057,4.1346,-.1556;2.6273,4.1965,-.77;-1.2701,.9002,-2.315;-1.5239,1.5063,-3.0218;-1.3497,-1.9977,.7043;-.3434,1.1417,-2.0657;-.0615,-2.909,.4635; Optimization 14H2O CONF412 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF412/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 1 1 1 1 2 3 4 4 4 6 6 6 7 8 10 10 11 12 12 12 14 14 14 15 17 17 17 20 20 23 23 23 26 26 28 29 29 29 32 32 32 34 35 35 38 38 3 27 40 42 10 12 5 8 22 7 9 18 23 26 11 25 38 13 24 33 15 16 42 20 18 19 40 21 22 24 25 31 27 28 38 30 31 36 33 34 41 35 36 37 39 41 1.7218 1.7799 0.9809 0.9821 0.9762 0.9901 0.9753 0.9829 1.7654 0.9835 0.9652 1.7768 1.8134 1.8259 0.9803 1.7744 1.8121 0.9652 1.7917 1.7704 0.9857 0.965 1.7959 1.7661 0.9857 0.9648 1.7837 0.965 0.9873 0.9815 0.9871 1.7626 0.9821 0.978 1.8475 0.965 0.9862 1.7627 0.9827 0.9839 1.7366 1.7728 0.9857 0.965 0.9651 0.9896 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 27 27 40 5 5 8 7 7 9 2 2 11 3 3 3 13 13 24 15 15 16 18 18 19 15 15 21 7 7 7 24 24 25 8 8 27 26 30 30 31 33 33 34 34 34 36 11 11 11 28 28 39 1 1 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 28 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 40 42 27 40 42 40 42 42 8 22 22 9 18 18 11 25 25 13 24 33 24 33 33 16 42 42 19 40 40 21 22 22 24 25 31 25 31 31 27 28 28 38 31 36 36 34 41 41 36 37 37 28 39 41 39 41 41 17 14 106.3637 107.8586 103.4477 116.9947 112.3665 108.8112 103.3514 106.1448 105.4061 105.1861 97.1316 110.8783 106.2512 96.8409 103.9583 106.1195 105.7254 106.3418 129.2988 115.4971 91.6174 105.2318 94.5428 109.3397 106.4776 108.8671 121.64 111.5932 112.0217 105.2064 97.6058 95.6039 143.8245 103.8582 104.8347 105.8665 94.8102 95.7469 103.1503 164.8015 105.2454 110.731 108.0514 106.0006 102.8585 110.7903 103.0202 110.3487 105.2238 104.8011 116.8779 106.3159 122.1273 98.0206 106.1084 164.7141 162.2158 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 1 6 4 10 14 6 4 12 10 1 23 12 32 29 32 1 6 4 10 14 6 4 12 10 1 23 12 32 29 32 3 7 8 11 15 18 22 24 25 27 31 33 34 36 41 3 7 8 11 15 18 22 24 25 27 31 33 34 36 41 12 23 26 38 20 17 20 23 23 26 29 32 35 35 38 12 23 26 38 20 17 20 23 23 26 29 32 35 35 38 2 1 3 1 1 3 1 2 1 4 4 4 6 1 1 2 1 3 1 1 3 1 2 1 4 4 4 6 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 -2 175.8509 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.186 172.3996 181.1135 173.9452 169.4487 179.4481 169.9653 173.8257 172.9578 177.6452 174.3915 176.3735 176.832 171.6478 181.6336 176.5974 174.8919 185.2631 175.1515 186.6368 180.488 182.4729 183.8935 186.335 182.5161 173.8713 183.4905 178.8261 181.1852 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 27 27 27 40 40 40 42 42 42 3 3 40 40 42 42 3 27 42 3 27 40 5 5 8 8 5 5 22 22 7 7 9 9 9 9 9 18 18 18 2 2 2 11 11 11 2 2 2 25 25 25 3 3 3 13 13 13 33 33 33 3 3 13 13 24 24 16 16 42 42 15 16 18 19 7 7 24 24 25 25 8 27 26 26 26 30 30 31 31 33 33 41 41 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 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 17 17 23 23 23 23 23 23 26 26 28 28 28 29 29 29 29 32 32 32 32 32 32 32 32 32 32 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 40 40 40 42 42 42 20 20 20 20 26 26 26 26 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 38 38 38 38 38 38 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 20 20 20 20 42 42 40 40 29 29 29 29 29 29 28 28 38 38 38 35 35 35 35 35 35 35 35 38 38 38 38 38 38 13 24 33 13 24 33 13 24 33 8 28 8 28 8 28 17 17 17 14 14 14 15 21 15 21 27 28 27 28 19 40 19 40 24 25 31 24 25 31 7 24 31 7 24 31 28 39 41 28 39 41 7 25 31 7 25 31 7 25 31 34 41 34 41 34 41 21 22 21 22 1 1 1 1 30 36 30 36 30 36 38 38 11 39 41 34 37 34 37 36 37 36 37 11 28 39 11 28 39 -114.3712 105.1511 9.7732 120.2178 -20.2598 -115.6378 4.6442 -135.8335 128.7886 40.1514 -55.7645 159.0871 63.1713 -71.1601 -167.0759 49.8148 -69.9418 161.3992 -46.3614 67.9461 -160.8529 111.7529 -126.6119 2.6527 124.288 -83.5575 19.8336 25.5581 128.9492 -156.0555 68.8819 -48.1367 176.8007 171.4628 -84.3107 42.1002 -76.161 28.0655 154.4765 -31.3919 66.7984 177.4915 -139.381 -41.1907 69.5024 2.8689 142.8484 -100.1647 103.9501 -116.0705 0.9164 55.7984 -40.8723 -150.1967 -70.7418 -167.4125 83.2631 162.7013 66.0306 -43.2938 156.1813 39.747 -87.744 155.8217 49.3394 -67.0949 -46.766 72.2805 -157.5893 -38.5429 0.271 -107.6195 -84.9568 150.8043 -80.1986 161.0904 154.9189 36.208 45.6998 -73.0111 -59.5966 36.7222 -67.1138 156.9895 42.1961 -115.6964 128.9386 -1.4971 -116.8621 -35.27 76.5485 74.1051 -174.0765 33.5614 -72.7757 160.5313 -79.0516 174.6112 47.9183 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00032 0.00034 0.00037 0.00045 0.00092 0.00098 0.00120 0.00124 0.00151 0.00162 0.00192 0.00198 0.00240 0.00261 0.00292 0.00329 0.00334 0.00358 0.00374 0.00397 0.00406 0.00466 0.00474 0.00511 0.00561 0.00609 0.00632 0.00659 0.00739 0.00764 0.00800 0.00849 0.00890 0.00896 0.00950 0.01015 0.01028 0.01090 0.01097 0.01117 0.01159 0.01181 0.01196 0.01232 0.01274 0.01301 0.01318 0.01329 0.01360 0.01369 0.01421 0.01460 0.01483 0.01503 0.01525 0.01581 0.01618 0.01646 0.01677 0.01708 0.01725 0.01774 0.01796 0.01838 0.01857 0.01949 0.02010 0.02062 0.02069 0.02189 0.02251 0.02400 0.02601 0.03496 0.03685 0.04006 0.04054 0.04256 0.04895 0.04953 0.05811 0.05881 0.06444 0.06466 0.06653 0.06946 0.07685 0.08015 0.08207 0.10777 0.20391 0.38986 0.39312 0.39961 0.40897 0.43012 0.43297 0.43666 0.44276 0.44495 0.44722 0.45140 0.45293 0.45733 0.45741 0.45925 0.46080 0.46497 0.46753 0.47117 0.47741 0.52667 0.52690 0.52698 0.52703 0.52706 0.52775 0.52824 0.52841 Angle between quadratic step and forces= 72.95 degrees. 1 2 3 0.00194526 0.00000660 0.00000000 0.00000671 0.00000281 0.00000281 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 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 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 3.25372 3.36352 1.85364 1.85588 1.84484 1.87097 1.84303 1.85732 3.33615 1.85845 1.82398 3.35758 3.42691 3.45049 1.85248 3.35317 3.42443 1.82390 3.38575 3.34556 1.86278 1.82357 3.39385 3.33737 1.86270 1.82327 3.37072 1.82353 1.86576 1.85471 1.86529 3.33082 1.85594 1.84822 3.49128 1.82362 1.86358 3.33100 1.85708 1.85935 3.28169 3.35012 1.86278 1.82359 1.82373 1.87012 1.85640 1.88249 1.80550 2.04194 1.96116 1.89911 1.80382 1.85258 1.83968 1.83584 1.69527 1.93519 1.85443 1.69019 1.81441 1.85213 1.84526 1.85602 2.25669 2.01580 1.59903 1.83664 1.65008 1.90834 1.85839 1.90009 2.12302 1.94767 1.95515 1.83620 1.70354 1.66860 2.51021 1.81267 1.82971 1.84772 1.65475 1.67110 1.80031 2.87633 1.83688 1.93262 1.88585 1.85006 1.79522 1.93366 1.79804 1.92595 1.83650 1.82912 2.03990 1.85556 2.13152 1.71078 1.85194 2.87480 2.83120 3.06918 2.95285 3.00894 3.16103 3.03592 2.95744 3.13196 2.96645 3.03383 3.01868 3.10049 3.04371 3.07830 3.08630 2.99582 3.17010 3.08221 3.05244 3.23345 3.05697 3.25743 3.15011 3.18475 3.20955 3.25216 3.18551 3.03463 3.20251 3.12110 3.16228 -1.99615 1.83523 0.17057 2.09820 -0.35360 -2.01826 0.08106 -2.37074 2.24778 0.70077 -0.97327 2.77659 1.10255 -1.24198 -2.91602 0.86943 -1.22071 2.81695 -0.80916 1.18588 -2.80741 1.95046 -2.20979 0.04630 2.16923 -1.45835 0.34616 0.44607 2.25059 -2.72368 1.20222 -0.84014 3.08575 2.99259 -1.47150 0.73479 -1.32926 0.48984 2.69612 -0.54789 1.16585 3.09781 -2.43266 -0.71891 1.21305 0.05007 2.49317 -1.74820 1.81427 -2.02581 0.01599 0.97387 -0.71336 -2.62143 -1.23468 -2.92190 1.45322 2.83967 1.15245 -0.75562 2.72588 0.69372 -1.53142 2.71960 0.86113 -1.17103 -0.81622 1.26153 -2.75045 -0.67270 0.00473 -1.87832 -1.48278 2.63203 -1.39973 2.81156 2.70384 0.63195 0.79761 -1.27428 -1.04016 0.64092 -1.17136 2.73998 0.73646 -2.01928 2.25040 -0.02613 -2.03963 -0.61558 1.33602 1.29338 -3.03821 0.58576 -1.27018 2.80180 -1.37971 3.04754 0.83633 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-1.17432 2.73591 0.73310 -2.01676 2.25400 -0.02302 -2.03545 -0.61745 1.33339 1.29248 -3.03987 0.58618 -1.26937 2.80424 -1.37987 3.04777 0.83820 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.016550 0.001946 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.821435e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1262.4192951126 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0427660773 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.234785 0.000000 1.721795 3.520262 0.000000 3.879486 5.867380 3.559195 0.000000 3.973504 5.515873 3.312482 0.975290 0.000000 4.293790 3.426442 3.971985 7.472550 7.110527 0.000000 4.169997 3.099504 3.545625 6.954645 6.491446 0.983450 0.000000 3.318047 5.244250 3.384191 0.982852 1.536195 7.143209 6.683291 0.000000 5.160261 3.811129 4.884698 8.341164 7.942090 0.965208 1.547938 7.987975 0.000000 3.846986 0.976249 3.810164 5.876403 5.391143 3.892118 3.354633 5.322204 4.202603 0.000000 3.640849 1.565141 3.603815 5.103160 4.616087 4.612341 4.024709 4.533549 5.040044 0.980290 0.000000 2.710001 3.964502 0.990074 3.745626 3.293379 4.090971 3.498332 3.790361 4.966251 4.059354 3.870149 0.000000 3.157886 4.855878 1.562822 3.885629 3.539884 4.529023 4.032389 4.097556 5.433284 5.005919 4.829110 0.965166 0.000000 2.747527 5.916188 3.376635 4.538708 5.011251 5.914504 6.003692 4.319720 6.839934 6.558964 6.356014 4.087415 3.817809 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4.114611 3.357578 4.910613 4.214348 4.757679 3.275716 2.337279 3.793968 7.231995 7.803670 6.375318 4.875404 4.188247 5.717358 7.291849 7.183459 7.696743 4.867373 5.812213 1.596221 4.783865 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8323,1.1493,.282;-.9015,2.1001,1.7264;.7814,.3388,-.8149;2.1689,-2.7143,.3772;1.2059,-2.7742,.2347;-1.224,3.7375,-1.2662;-1.6763,2.869,-1.1746;2.2516,-2.0416,1.089;-1.9166,4.3978,-1.1398;-1.6484,1.4916,1.8841;-1.2528,.6335,2.1453;.1229,-.1233,-1.392;.5772,-.3061,-2.2237;4.0402,1.0427,-1.3498;3.8177,.1013,-1.5394;4.854,1.0115,-.8321;.3164,3.3278,.9717;-.2014,3.6075,.181;.6353,4.1366,1.39;3.1939,-1.5157,-1.8788;3.8894,-2.1056,-2.1942;2.8327,-1.9506,-1.0694;-2.2345,1.1866,-.792;-1.4382,.7098,-1.111;-2.0932,1.2574,.1824;2.1541,-.6866,2.309;2.1064,.027,1.6359;1.2162,-.8338,2.5441;-4.2668,-.6265,-1.1559;-4.9655,-.4046,-.5283;-3.5599,.0444,-1.0049;-.6253,-2.2986,.1089;-.4174,-1.5476,-.4898;-1.5148,-2.6218,-.1604;-3.1755,-3.0806,-.5778;-3.5942,-2.2174,-.8041;-3.187,-3.5903,-1.3971;-.6212,-1.025,2.5116;-1.0959,-1.535,3.1793;1.4302,2.0176,.4978;-.6914,-1.5413,1.6703;2.6447,1.2998,-.249; 0.3278780 0.2654546 0.2061836 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.37D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 485 483 484 484 485 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.73988343645 -1070.73988344 1 1.067085656596e+03 -5.056592740404e+03 1.656375503563e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12839 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340184. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.07D+01 1.26D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.87D+00 1.28D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.93D-02 1.04D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.37D-05 4.78D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 1.13D-07 1.86D-05. 68 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.31D-10 6.10D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 9.28D-14 3.18D-08. 3 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 1.00D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 706 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.761 2.979 158.927 -0.362 1.191 153.742 145.316 2.761 147.064 -1.057 1.659 142.452 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14495.300S Tue Nov 5 10:47:35 2024 -19.12986 -19.12835 -19.12719 -19.12521 -19.12242 -19.12229 -19.12218 -19.12211 -19.11977 -19.11886 -19.11529 -19.11418 -19.11417 -19.10923 -1.02977 -1.02246 -1.02039 -1.01857 -1.01592 -1.01297 -1.01034 -1.00685 -1.00575 -1.00059 -0.99789 -0.99235 -0.99173 -0.98743 -0.54718 -0.54340 -0.54027 -0.53740 -0.53282 -0.53188 -0.52991 -0.52928 -0.52913 -0.52763 -0.52482 -0.52366 -0.51844 -0.51520 -0.43922 -0.43554 -0.42963 -0.42331 -0.41790 -0.40766 -0.40285 -0.39789 -0.39200 -0.38992 -0.38449 -0.38147 -0.37863 -0.36322 -0.33167 -0.33072 -0.32724 -0.32523 -0.32396 -0.32291 -0.32206 -0.32097 -0.32030 -0.31982 -0.31678 -0.31612 -0.31510 -0.31074 -0.00104 0.02618 0.03032 0.04137 0.05817 0.06363 0.06813 0.07424 0.07832 0.09348 0.09755 0.10966 0.11371 0.11460 0.11972 0.12395 0.13029 0.13246 0.13487 0.14370 0.14463 0.15167 0.15805 0.16195 0.16369 0.16760 0.17202 0.17460 0.17561 0.18239 0.18836 0.19140 0.19582 0.20078 0.20145 0.20665 0.21315 0.21660 0.22005 0.22439 0.23241 0.23501 0.23622 0.24237 0.24352 0.25264 0.25432 0.26140 0.26361 0.26615 0.27019 0.27282 0.27796 0.27928 0.28090 0.28360 0.28525 0.28688 0.29044 0.29508 0.29811 0.30172 0.30387 0.30969 0.31273 0.32010 0.33069 0.34294 0.35046 0.35843 0.38347 0.38545 0.39334 0.40825 0.42084 0.44478 0.46232 0.46744 0.47102 0.49203 0.49517 0.49871 0.51406 0.51632 0.52117 0.52630 0.53230 0.54491 0.54610 0.54703 0.56106 0.56412 0.56866 0.57138 0.58706 0.59703 0.60179 0.60652 0.61386 0.62058 0.63010 0.63741 0.64373 0.65360 0.66165 0.67084 0.67965 0.68309 0.69802 0.71245 0.72663 0.73630 0.93224 0.94214 0.94825 0.95660 0.96957 0.97651 0.98004 0.98915 0.98997 1.00129 1.00810 1.01156 1.02016 1.02634 1.02912 1.03599 1.04508 1.05190 1.05350 1.05778 1.06466 1.07137 1.07638 1.08123 1.08409 1.09515 1.09637 1.10555 1.10949 1.11337 1.11529 1.12601 1.13051 1.13921 1.14433 1.14716 1.15559 1.16600 1.17188 1.18752 1.21243 1.22729 1.24402 1.25117 1.26039 1.26897 1.27256 1.28375 1.29088 1.29529 1.29898 1.30546 1.31144 1.31960 1.32233 1.32739 1.34293 1.34680 1.35293 1.36699 1.36825 1.37076 1.37786 1.38366 1.38973 1.39593 1.41547 1.41677 1.42402 1.42974 1.43659 1.44739 1.45630 1.46417 1.47661 1.47953 1.49516 1.50500 1.52202 1.54132 1.55336 1.56498 1.57040 1.57638 1.59514 1.59717 1.60925 1.61260 1.61987 1.62691 1.63103 1.64391 1.66530 1.67020 1.68075 1.69622 1.70317 1.71858 1.72227 1.72507 1.73924 1.75544 1.76052 1.76408 1.78342 1.79344 1.79505 1.80872 1.83813 1.86343 1.88255 1.90894 2.02482 2.02932 2.03254 2.03925 2.04724 2.05310 2.06082 2.08166 2.20785 2.21778 2.26312 2.26913 2.28198 2.29326 2.30784 2.31489 2.32045 2.32708 2.33238 2.35380 2.36813 2.38795 2.40260 2.42132 2.44566 2.46950 2.48193 2.54519 2.55842 2.56762 2.57704 2.58498 2.58565 2.60179 2.61623 2.63010 2.68932 2.70336 2.70828 2.71536 2.71844 2.72516 2.74003 2.74929 2.75692 2.76146 2.77186 2.77368 2.78478 2.79519 2.83796 2.84335 2.85417 2.87402 2.88504 2.93961 3.06505 3.07865 3.08157 3.08832 3.08885 3.09448 3.09698 3.09863 3.10540 3.10681 3.11446 3.11868 3.12126 3.12573 3.12884 3.14086 3.14378 3.15086 3.15288 3.16267 3.16839 3.17161 3.17706 3.18196 3.18621 3.19027 3.20216 3.20803 3.29705 3.29839 3.30415 3.30529 3.31251 3.31490 3.32700 3.32935 3.34066 3.34266 3.34749 3.36334 3.38679 3.40534 3.67572 3.69437 3.69950 3.70795 3.71304 3.72198 3.72605 3.73070 3.74344 3.75584 3.76368 3.76817 3.77988 3.78415 3.89771 3.90090 3.91183 3.92348 3.92688 3.92940 3.93776 3.94300 3.94756 3.95614 3.96578 3.97237 3.99347 4.00365 4.99560 4.99907 5.00365 5.00767 5.01269 5.02549 5.03809 5.04706 5.06456 5.06794 5.09309 5.10752 5.11941 5.23926 5.36797 5.38353 5.38874 5.40106 5.40968 5.42484 5.44099 5.46235 5.46957 5.47004 5.49274 5.50513 5.53450 5.55262 5.65707 5.66008 5.66498 5.67032 5.67429 5.68507 5.68936 5.69830 5.71052 5.72232 5.72357 5.74474 5.75396 5.76984 49.87462 49.87966 49.88195 49.89903 49.90768 49.91191 49.92423 49.92912 49.93224 49.94372 49.95456 49.96681 49.97941 49.98921 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.859207 0.360989 0.370695 -0.737006 0.352318 -0.728047 0.394404 0.365816 0.320984 -0.755068 0.396652 -0.706254 0.334608 -0.742993 0.429176 0.316320 -0.746639 0.400257 0.353640 -0.767751 0.339834 0.414817 -0.790603 0.399192 0.397474 -0.736479 0.372115 0.355232 -0.755070 0.318721 0.430545 -0.878516 0.415267 0.474915 -0.756920 0.429771 0.319958 -0.752983 0.340184 0.439276 0.420176 0.450199 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 O O O O O O O O O O O O O O 0.030268 -0.018872 -0.012659 0.002573 -0.000952 0.002503 0.007258 -0.013101 0.006063 -0.009131 -0.005805 0.011666 -0.007191 0.007377 -0.00000 -4.48095436e-01 1.48264493e+00 -4.47516008e-01 1.56761337e+02 2.97924778e+00 1.58926887e+02 -3.62173808e-01 1.19131565e+00 1.53741765e+02 -0.0006 0.0006 0.0008 1.0036 5.1392 5.5006 23.0469 28.9395 34.9121 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8487 28.8667 34.8256 39.1722 44.6812 47.4513 50.1130 53.5025 54.3427 54.9466 62.4796 64.6484 71.4942 78.6060 80.4014 83.1868 142.1304 150.1091 153.6720 167.1954 181.3332 183.8545 196.5511 205.9276 210.5469 211.8207 215.0788 220.0494 226.5239 233.6214 236.6795 240.9515 247.2107 255.2195 256.0544 259.4605 262.3653 265.2024 270.3869 273.5923 276.6087 285.4311 289.8833 300.7695 422.1668 428.4148 435.9438 447.6568 451.8832 461.2294 482.7793 489.4991 492.3845 534.2493 543.5363 553.4881 581.5409 597.3352 614.7705 626.1696 655.7225 669.5959 682.8772 698.1024 719.0406 724.7279 733.2971 747.5256 758.5823 765.5066 772.9949 789.0916 816.3903 822.6299 840.9209 850.6136 862.2798 932.0678 1575.1265 1602.7017 1604.3530 1607.8116 1614.2855 1617.7774 1621.2367 1625.0311 1628.0223 1634.7036 1640.2108 1654.0107 1658.8218 1667.8721 3264.1020 3280.3527 3316.3827 3317.8222 3345.0835 3368.2635 3382.4099 3390.8158 3409.0070 3421.1478 3432.2221 3445.3047 3451.5714 3482.8405 3486.8927 3497.4064 3504.3418 3548.9787 3586.5538 3612.2088 3828.3522 3829.5463 3829.9005 3830.2027 3830.3047 3831.2983 3833.8125 3834.9220 5.3833 5.5813 5.5681 6.0154 5.7954 6.1536 6.1591 6.0239 5.2006 6.0380 6.0384 6.0360 6.6347 6.6963 6.2088 6.4802 6.3221 4.7693 4.2606 3.5168 6.3191 3.8232 3.3010 2.3671 5.2794 5.0127 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0.000033448 0.000004433 -0.000002624 -0.000012269 0.000021652 0.000009995 0.000046266 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5314,-2.0973,.1726;-2.8243,.1704,.426;.5454,-.8298,.6182;2.0162,-1.176,-2.6043;1.9352,-.2433,-2.3308;-1.8269,-.0175,3.6986;-1.4266,.6887,3.1434;1.0826,-1.4782,-2.6596;-2.5115,.4249,4.2157;-2.7104,1.0714,.0679;-2.2428,.9695,-.7876;1.111,-.0515,.8519;1.9329,-.4139,1.2049;1.2199,-4.136,.7429;1.923,-3.6208,.2825;1.0569,-4.9023,.1794;-2.8078,-1.369,1.5169;-2.5438,-.9598,2.3739;-3.5657,-1.9353,1.706;3.0847,-2.507,-.4447;3.8593,-2.9727,-.7829;2.706,-2.0341,-1.2243;-.725,1.7536,1.8541;.0012,1.1561,1.5732;-1.4381,1.5864,1.1924;-.7057,-1.8343,-2.5631;-.7024,-2.0111,-1.597;-.9944,-.9014,-2.6176;.2576,4.2644,1.3248;-.5,4.8479,1.1952;-.1281,3.3779,1.5194;1.2899,1.3394,-1.5098;1.2742,.9077,-.6271;1.49,2.2884,-1.3441;1.7071,4.013,-.9954;1.2057,4.1346,-.1556;2.6273,4.1965,-.77;-1.2701,.9002,-2.315;-1.5239,1.5063,-3.0218;-1.3497,-1.9977,.7043;-.3434,1.1417,-2.0657;-.0615,-2.909,.4635; Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5314,-2.0973,.1726;-2.8243,.1704,.426;.5454,-.8298,.6182;2.0162,-1.176,-2.6043;1.9352,-.2433,-2.3308;-1.8269,-.0175,3.6986;-1.4266,.6887,3.1434;1.0826,-1.4782,-2.6596;-2.5115,.4249,4.2157;-2.7104,1.0714,.0679;-2.2428,.9695,-.7876;1.111,-.0515,.8519;1.9329,-.4139,1.2049;1.2199,-4.136,.7429;1.923,-3.6208,.2825;1.0569,-4.9023,.1794;-2.8078,-1.369,1.5169;-2.5438,-.9598,2.3739;-3.5657,-1.9353,1.706;3.0847,-2.507,-.4447;3.8593,-2.9727,-.7829;2.706,-2.0341,-1.2243;-.725,1.7536,1.8541;.0012,1.1561,1.5732;-1.4381,1.5864,1.1924;-.7057,-1.8343,-2.5631;-.7024,-2.0111,-1.597;-.9944,-.9014,-2.6176;.2576,4.2644,1.3248;-.5,4.8479,1.1952;-.1281,3.3779,1.5194;1.2899,1.3394,-1.5098;1.2742,.9077,-.6271;1.49,2.2884,-1.3441;1.7071,4.013,-.9954;1.2057,4.1346,-.1556;2.6273,4.1965,-.77;-1.2701,.9002,-2.315;-1.5239,1.5063,-3.0218;-1.3497,-1.9977,.7043;-.3434,1.1417,-2.0657;-.0615,-2.909,.4635; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF412/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2O CONF412 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1262.4192951126 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0427660773 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.234785 0.000000 1.721795 3.520262 0.000000 3.879486 5.867380 3.559195 0.000000 3.973504 5.515873 3.312482 0.975290 0.000000 4.293790 3.426442 3.971985 7.472550 7.110527 0.000000 4.169997 3.099504 3.545625 6.954645 6.491446 0.983450 0.000000 3.318047 5.244250 3.384191 0.982852 1.536195 7.143209 6.683291 0.000000 5.160261 3.811129 4.884698 8.341164 7.942090 0.965208 1.547938 7.987975 0.000000 3.846986 0.976249 3.810164 5.876403 5.391143 3.892118 3.354633 5.322204 4.202603 0.000000 3.640849 1.565141 3.603815 5.103160 4.616087 4.612341 4.024709 4.533549 5.040044 0.980290 0.000000 2.710001 3.964502 0.990074 3.745626 3.293379 4.090971 3.498332 3.790361 4.966251 4.059354 3.870149 0.000000 3.157886 4.855878 1.562822 3.885629 3.539884 4.529023 4.032389 4.097556 5.433284 5.005919 4.829110 0.965166 0.000000 2.747527 5.916188 3.376635 4.538708 5.011251 5.914504 6.003692 4.319720 6.839934 6.558964 6.356014 4.087415 3.817809 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7.819830 7.534082 3.669568 8.781519 7.761373 7.264689 4.331172 3.769529 3.263093 2.303147 3.535892 7.232596 7.417228 7.899430 0.964972 0.000000 3.526518 6.178030 3.084425 1.765417 2.241747 6.989257 6.600751 2.237098 7.928574 6.375856 5.805418 3.284184 3.020593 3.239814 2.324085 3.593899 6.193427 6.454535 6.923216 0.987317 1.551053 0.000000 4.206428 2.992232 3.132912 5.997878 5.345912 2.784442 1.813445 5.838242 3.245571 2.756420 3.146002 2.762872 3.490559 6.301158 6.194036 7.090850 3.768623 3.307674 4.658293 6.160456 7.092728 5.966198 0.000000 3.581859 3.204905 2.269766 5.191372 4.576056 3.039255 2.173250 5.101447 3.719016 3.102538 3.262437 1.791661 2.516364 5.493723 5.308313 6.305628 3.777569 3.405181 4.722030 5.195989 6.122288 5.031854 0.981470 0.000000 3.928302 2.124691 3.178343 5.829100 5.209698 3.000795 2.147669 5.530217 3.411938 1.774423 2.224570 3.048992 3.919836 6.325584 6.264200 7.025260 3.273534 3.016913 4.146476 6.316012 7.262861 6.010211 0.987070 1.549734 0.000000 2.753774 4.176325 3.562942 2.800648 3.091854 6.615636 6.280875 1.825920 7.369943 4.402710 3.657338 4.259190 4.814270 4.464883 4.266033 4.476674 4.613152 5.340076 5.139539 4.393935 5.030294 3.670385 5.690772 5.152718 5.132388 0.000000 1.779897 3.654249 2.803467 3.017112 3.258947 5.769077 5.503159 2.144598 6.556942 4.037991 3.451312 3.622904 4.164902 3.699431 3.607870 3.822316 3.813248 4.501463 4.371936 3.989455 4.732507 3.428815 5.107181 4.536063 4.611278 0.982124 0.000000 3.070745 3.709545 3.584189 3.023115 3.016320 6.431887 5.992074 2.155965 7.124208 3.748141 2.899593 4.146396 4.839259 5.163198 4.931237 5.295102 4.538817 5.226724 5.135572 4.892666 5.586994 4.113058 5.207513 4.773594 4.571939 0.978038 1.535640 0.000000 6.513118 5.202618 5.150980 6.937463 6.041340 5.321186 4.350841 7.037938 5.546782 4.536955 4.644392 4.424773 4.970670 8.475323 8.126283 9.272444 6.416315 6.020045 7.293816 7.548219 8.353985 7.222465 2.747709 3.128705 3.172458 7.296388 6.988544 6.617840 0.000000 7.020071 5.279485 5.801841 7.553452 6.654616 5.630241 4.685399 7.575118 5.721181 4.518639 4.691511 5.168828 5.797036 9.158192 8.855662 9.925765 6.639206 6.268624 7.461310 8.344694 9.169343 7.968351 3.171656 3.744740 3.393672 7.669292 7.408246 6.916381 0.965017 0.000000 5.652756 4.330517 4.355461 6.506966 5.674042 4.377660 3.399356 6.519996 4.655189 3.754316 3.948961 3.706928 4.327164 7.673224 7.397206 8.471155 5.451062 5.038014 6.331067 6.986538 7.844026 6.697002 1.762595 2.226176 2.243292 6.645796 6.251578 6.014781 0.986163 1.550569 0.000000 4.237719 4.694753 3.128580 2.837724 1.896218 6.219612 5.427312 3.050172 6.933097 4.308499 3.624632 2.746705 3.295047 5.921120 5.311988 6.470406 5.769527 5.921685 6.681482 4.376148 5.071885 3.669822 3.943033 3.346490 3.847730 3.894094 3.899040 3.386232 4.201922 4.778097 3.916885 0.000000 3.595811 4.295443 2.258522 2.966798 2.159789 5.402326 4.643235 3.140088 6.165796 4.048073 3.521181 1.770395 2.353070 5.226775 4.664363 5.869735 5.142292 5.202945 6.078762 3.869321 4.665218 3.325850 3.296803 2.554096 3.335859 3.897007 3.656114 3.518786 4.013789 4.689706 3.560255 0.982725 0.000000 5.061674 5.121766 3.803422 3.723863 2.753483 6.461296 5.586047 4.010416 7.098980 4.595413 3.997799 3.231317 3.741175 6.760306 6.144323 7.363053 6.327160 6.375388 7.259696 5.133058 5.797197 4.491938 3.926958 3.465402 3.937059 4.827361 4.832807 4.238989 3.542071 4.118131 3.464763 0.983928 1.570646 0.000000 6.611386 6.109016 5.235056 5.441456 4.466716 7.125219 6.164563 5.771648 7.604393 5.412748 4.990725 4.504240 4.948750 8.346570 7.743062 9.015801 7.460718 7.358760 8.395421 6.686671 7.312738 6.133332 4.374964 4.203524 4.535133 6.516870 6.515890 5.837900 2.747332 3.219860 3.177367 2.754393 3.156839 1.772809 0.000000 6.477757 5.682784 5.067530 5.903897 4.942737 6.425841 5.448559 6.147226 6.832772 4.976784 4.723214 4.306684 4.803029 8.319291 7.800869 9.044309 7.013906 6.812462 7.942013 6.908395 7.612403 6.437922 3.665467 3.648376 3.911490 6.713943 6.594524 6.021928 1.762689 2.289671 2.270878 3.107138 3.261872 2.214036 0.985741 0.000000 7.104739 6.881878 5.614703 5.709793 4.756805 7.587271 6.637337 6.177233 8.092528 6.241718 5.842180 4.793259 5.063446 8.584879 7.919248 9.281959 8.108339 7.950577 9.059984 6.726979 7.274243 6.247662 4.908352 4.650885 5.214508 7.119979 7.092576 6.520672 3.163580 3.750536 3.674716 3.240204 3.559094 2.294311 0.965003 1.549997 0.000000 3.964653 3.234386 3.859097 3.897943 3.403274 6.108719 5.464829 3.363070 6.664628 2.789629 1.812128 4.074922 4.937246 6.396425 6.114148 6.730960 4.711391 5.202662 5.429416 5.837067 6.607356 5.060572 4.290419 4.098776 3.577934 2.803090 3.051737 1.847508 5.186578 5.338479 4.705973 2.719391 3.053353 3.238541 4.505003 4.610266 5.333192 0.000000 4.916810 3.919562 4.794691 4.461109 3.937593 6.897703 6.220007 3.978958 7.384188 3.338126 2.407582 4.937143 5.788123 7.316937 7.006261 7.614387 5.524094 6.019593 6.194043 6.632316 7.352083 5.801563 4.947171 4.854125 4.215893 3.469820 3.882910 2.498210 5.447387 5.477013 5.106232 3.198699 3.731308 3.536949 4.563907 4.751205 5.435110 0.965077 0.000000 0.980902 2.636814 2.227693 4.790771 4.804248 3.621426 3.629304 4.183491 4.421337 3.417039 3.439190 3.140727 3.678876 3.343116 3.677320 3.808376 1.783706 2.300069 2.432711 4.609019 5.504128 4.491043 3.972954 3.539241 3.618280 3.334262 2.390641 3.516146 6.494773 6.915531 5.572559 4.796449 4.135099 5.534478 6.954243 6.698830 7.507192 4.185762 5.117888 0.000000 3.941626 3.647894 3.446764 3.351045 2.679716 6.064040 5.339870 3.041341 6.683606 3.187463 2.295816 3.471552 4.277702 6.179543 5.773457 6.597841 5.021176 5.382219 5.837603 5.262387 6.019664 4.482506 3.985657 3.655202 3.465803 3.038952 3.207596 2.214239 4.648440 4.939004 4.230811 1.736596 2.177407 2.279665 3.687038 3.873716 4.453711 0.989623 1.562274 4.306026 0.000000 0.982088 4.137350 2.171535 4.090481 4.347590 4.684403 4.689272 3.620790 5.585342 4.797634 4.622405 3.113053 3.279156 1.795946 2.116020 2.303152 3.320150 3.689225 3.843355 3.299221 4.114611 3.357578 4.910613 4.214348 4.757679 3.275716 2.337279 3.793968 7.231995 7.803670 6.375318 4.875404 4.188247 5.717358 7.291849 7.183459 7.696743 4.867373 5.812213 1.596221 4.783865 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8323,1.1493,.282;-.9015,2.1001,1.7264;.7814,.3388,-.8149;2.1689,-2.7143,.3772;1.2059,-2.7742,.2347;-1.224,3.7375,-1.2662;-1.6763,2.869,-1.1746;2.2516,-2.0416,1.089;-1.9166,4.3978,-1.1398;-1.6484,1.4916,1.8841;-1.2528,.6335,2.1453;.1229,-.1233,-1.392;.5772,-.3061,-2.2237;4.0402,1.0427,-1.3498;3.8177,.1013,-1.5394;4.854,1.0115,-.8321;.3164,3.3278,.9717;-.2014,3.6075,.181;.6353,4.1366,1.39;3.1939,-1.5157,-1.8788;3.8894,-2.1056,-2.1942;2.8327,-1.9506,-1.0694;-2.2345,1.1866,-.792;-1.4382,.7098,-1.111;-2.0932,1.2574,.1824;2.1541,-.6866,2.309;2.1064,.027,1.6359;1.2162,-.8338,2.5441;-4.2668,-.6265,-1.1559;-4.9655,-.4046,-.5283;-3.5599,.0444,-1.0049;-.6253,-2.2986,.1089;-.4174,-1.5476,-.4898;-1.5148,-2.6218,-.1604;-3.1755,-3.0806,-.5778;-3.5942,-2.2174,-.8041;-3.187,-3.5903,-1.3971;-.6212,-1.025,2.5116;-1.0959,-1.535,3.1793;1.4302,2.0176,.4978;-.6914,-1.5413,1.6703;2.6447,1.2998,-.249; 0.3278780 0.2654546 0.2061836 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.37D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 485 483 484 484 485 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.73988343642 -1070.73988344 1 1.067085671386e+03 -5.056592744483e+03 1.656375492853e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT178.900S Tue Nov 5 10:47:58 2024 -19.12986 -19.12835 -19.12719 -19.12521 -19.12242 -19.12229 -19.12218 -19.12211 -19.11977 -19.11886 -19.11529 -19.11418 -19.11417 -19.10923 -1.02977 -1.02246 -1.02039 -1.01857 -1.01592 -1.01297 -1.01034 -1.00685 -1.00575 -1.00059 -0.99789 -0.99235 -0.99173 -0.98743 -0.54718 -0.54340 -0.54027 -0.53740 -0.53282 -0.53188 -0.52991 -0.52928 -0.52913 -0.52763 -0.52482 -0.52366 -0.51844 -0.51520 -0.43922 -0.43554 -0.42963 -0.42331 -0.41790 -0.40766 -0.40285 -0.39789 -0.39200 -0.38992 -0.38449 -0.38147 -0.37863 -0.36322 -0.33167 -0.33072 -0.32724 -0.32523 -0.32396 -0.32291 -0.32206 -0.32097 -0.32030 -0.31982 -0.31678 -0.31612 -0.31510 -0.31074 -0.00104 0.02618 0.03032 0.04137 0.05817 0.06363 0.06813 0.07424 0.07832 0.09348 0.09755 0.10966 0.11371 0.11460 0.11972 0.12395 0.13029 0.13246 0.13487 0.14370 0.14463 0.15167 0.15805 0.16195 0.16369 0.16760 0.17202 0.17460 0.17561 0.18239 0.18836 0.19140 0.19582 0.20078 0.20145 0.20665 0.21315 0.21660 0.22005 0.22439 0.23241 0.23501 0.23622 0.24237 0.24352 0.25264 0.25432 0.26140 0.26361 0.26615 0.27019 0.27282 0.27796 0.27928 0.28090 0.28360 0.28525 0.28688 0.29044 0.29508 0.29811 0.30172 0.30387 0.30969 0.31273 0.32010 0.33069 0.34294 0.35046 0.35843 0.38347 0.38545 0.39334 0.40825 0.42084 0.44478 0.46232 0.46744 0.47102 0.49203 0.49517 0.49871 0.51406 0.51632 0.52117 0.52630 0.53230 0.54491 0.54610 0.54703 0.56106 0.56412 0.56866 0.57138 0.58706 0.59703 0.60179 0.60652 0.61386 0.62058 0.63010 0.63741 0.64373 0.65360 0.66165 0.67084 0.67965 0.68309 0.69802 0.71245 0.72663 0.73630 0.93224 0.94214 0.94825 0.95660 0.96957 0.97651 0.98004 0.98914 0.98997 1.00129 1.00810 1.01156 1.02016 1.02634 1.02912 1.03599 1.04508 1.05190 1.05350 1.05778 1.06466 1.07137 1.07638 1.08123 1.08409 1.09515 1.09637 1.10555 1.10949 1.11337 1.11529 1.12601 1.13051 1.13921 1.14433 1.14716 1.15559 1.16600 1.17188 1.18752 1.21243 1.22729 1.24402 1.25117 1.26039 1.26897 1.27256 1.28375 1.29088 1.29529 1.29898 1.30546 1.31144 1.31960 1.32233 1.32739 1.34293 1.34680 1.35293 1.36699 1.36825 1.37076 1.37786 1.38366 1.38973 1.39593 1.41547 1.41677 1.42402 1.42974 1.43659 1.44739 1.45630 1.46417 1.47661 1.47953 1.49516 1.50500 1.52202 1.54132 1.55336 1.56498 1.57040 1.57638 1.59514 1.59717 1.60925 1.61260 1.61987 1.62691 1.63103 1.64391 1.66530 1.67020 1.68075 1.69622 1.70317 1.71858 1.72227 1.72507 1.73924 1.75544 1.76052 1.76408 1.78342 1.79344 1.79505 1.80872 1.83813 1.86343 1.88255 1.90894 2.02482 2.02932 2.03254 2.03925 2.04724 2.05310 2.06082 2.08166 2.20785 2.21778 2.26312 2.26913 2.28198 2.29326 2.30784 2.31489 2.32045 2.32708 2.33238 2.35380 2.36813 2.38795 2.40260 2.42132 2.44566 2.46950 2.48193 2.54519 2.55842 2.56762 2.57704 2.58498 2.58565 2.60179 2.61623 2.63010 2.68932 2.70336 2.70828 2.71536 2.71844 2.72516 2.74003 2.74929 2.75692 2.76146 2.77186 2.77368 2.78478 2.79519 2.83796 2.84335 2.85417 2.87402 2.88504 2.93961 3.06505 3.07865 3.08157 3.08832 3.08885 3.09448 3.09698 3.09863 3.10540 3.10681 3.11446 3.11868 3.12126 3.12573 3.12884 3.14086 3.14378 3.15086 3.15288 3.16267 3.16839 3.17161 3.17706 3.18196 3.18621 3.19027 3.20216 3.20803 3.29705 3.29839 3.30415 3.30529 3.31251 3.31490 3.32700 3.32935 3.34066 3.34266 3.34749 3.36334 3.38679 3.40534 3.67572 3.69437 3.69950 3.70795 3.71304 3.72198 3.72605 3.73070 3.74344 3.75584 3.76368 3.76817 3.77988 3.78415 3.89771 3.90090 3.91183 3.92348 3.92688 3.92940 3.93776 3.94300 3.94756 3.95614 3.96578 3.97237 3.99347 4.00365 4.99560 4.99907 5.00365 5.00767 5.01269 5.02549 5.03809 5.04705 5.06456 5.06794 5.09309 5.10752 5.11941 5.23926 5.36797 5.38353 5.38874 5.40106 5.40968 5.42484 5.44099 5.46235 5.46957 5.47004 5.49274 5.50513 5.53450 5.55262 5.65707 5.66008 5.66498 5.67032 5.67429 5.68507 5.68936 5.69830 5.71052 5.72232 5.72357 5.74474 5.75396 5.76984 49.87462 49.87966 49.88195 49.89903 49.90768 49.91191 49.92423 49.92912 49.93224 49.94372 49.95456 49.96681 49.97941 49.98921 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.859207 0.360989 0.370695 -0.737006 0.352318 -0.728047 0.394404 0.365816 0.320984 -0.755068 0.396652 -0.706255 0.334608 -0.742993 0.429176 0.316320 -0.746639 0.400257 0.353640 -0.767751 0.339834 0.414817 -0.790603 0.399192 0.397475 -0.736479 0.372116 0.355233 -0.755070 0.318721 0.430545 -0.878516 0.415267 0.474915 -0.756919 0.429771 0.319958 -0.752983 0.340185 0.439276 0.420176 0.450199 -0.00000 -1.1389 3.7685 -1.1375 4.0979 -86.8947 -83.1168 -103.4666 1.6379 -8.7002 14.5491 4.2647 8.0426 -12.3072 1.6379 -8.7002 14.5491 56.1164 141.2243 -1.2808 -32.4102 14.7207 -21.3579 -21.6053 -47.2479 2.2195 42.9388 -2534.0152 -1953.8826 -1220.9912 -126.5140 -205.2026 -41.6807 259.1999 -103.7220 12.9757 -915.3171 -901.0440 -558.1026 144.1724 84.9408 52.7940 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF412 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7398834 RMSD=1.244e-09 Dipole=-0.7563998,-0.0470302,1.4230048 Quadrupole=10.0124483,4.1420364,-14.1544847,-0.6451303,-7.3877347,-3.3499546 PG=C01 [X(H28O14)] 0 -0.5314465761 -2.0972508963 0.1725891227 0 -2.8243444408 0.1704034122 0.4259589006 0 0.5453633543 -0.8297766074 0.6181980204 0 2.0161819647 -1.175996618 -2.6043313943 0 1.9352462315 -0.2433419749 -2.3308451005 0 -1.8269369823 -0.0174972191 3.6986300046 0 -1.4266451834 0.6886974501 3.1434456805 0 1.0825612878 -1.4781551425 -2.6595719047 0 -2.5114577883 0.4248930422 4.215687071 0 -2.7103854424 1.071433993 0.067882411 0 -2.2427531932 0.969536879 -0.7876324977 0 1.110955341 -0.0514963047 0.851934681 0 1.9328934014 -0.4139345681 1.2049248795 0 1.2198691335 -4.1360054607 0.7429212187 0 1.9229625911 -3.6208422237 0.2825444839 0 1.0569160742 -4.902264683 0.1794494129 0 -2.8078150699 -1.3690143766 1.5168650021 0 -2.5437668133 -0.9598394792 2.3738675441 0 -3.5657217222 -1.9353204967 1.7060019464 0 3.0846543678 -2.507049051 -0.4447195747 0 3.8592673496 -2.9726735448 -0.7828601409 0 2.7059909047 -2.0341464037 -1.2243172412 0 -0.7249952578 1.7535842714 1.8541487658 0 0.0012015728 1.1561156615 1.573162393 0 -1.4380886301 1.5864247645 1.1924369834 0 -0.7056890384 -1.8342856168 -2.5630567491 0 -0.7024348116 -2.0110558915 -1.5969778691 0 -0.9944095068 -0.9014272706 -2.6175978462 0 0.25763515 4.2643879683 1.3248052558 0 -0.5000039871 4.8478660365 1.1952109191 0 -0.1280720366 3.3778839073 1.5193752384 0 1.2898994755 1.3393942761 -1.5098002569 0 1.274223157 0.9077313579 -0.6270939509 0 1.4899816336 2.2884080881 -1.3441070425 0 1.7071377112 4.0129747792 -0.9954463292 0 1.205656324 4.1346132453 -0.1555619224 0 2.6273186703 4.1964787567 -0.7700044388 0 -1.2701276038 0.9001634742 -2.3150471856 0 -1.5239244017 1.506324506 -3.0218208292 0 -1.3496745287 -1.9976927641 0.7043405013 0 -0.3433894821 1.1417250161 -2.0657320729 0 -0.061508195 -2.9090431461 0.4635327634 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5314,-2.0973,.1726;-2.8243,.1704,.426;.5454,-.8298,.6182;2.0162,-1.176,-2.6043;1.9352,-.2433,-2.3308;-1.8269,-.0175,3.6986;-1.4266,.6887,3.1434;1.0826,-1.4782,-2.6596;-2.5115,.4249,4.2157;-2.7104,1.0714,.0679;-2.2428,.9695,-.7876;1.111,-.0515,.8519;1.9329,-.4139,1.2049;1.2199,-4.136,.7429;1.923,-3.6208,.2825;1.0569,-4.9023,.1794;-2.8078,-1.369,1.5169;-2.5438,-.9598,2.3739;-3.5657,-1.9353,1.706;3.0847,-2.507,-.4447;3.8593,-2.9727,-.7829;2.706,-2.0341,-1.2243;-.725,1.7536,1.8541;.0012,1.1561,1.5732;-1.4381,1.5864,1.1924;-.7057,-1.8343,-2.5631;-.7024,-2.0111,-1.597;-.9944,-.9014,-2.6176;.2576,4.2644,1.3248;-.5,4.8479,1.1952;-.1281,3.3779,1.5194;1.2899,1.3394,-1.5098;1.2742,.9077,-.6271;1.49,2.2884,-1.3441;1.7071,4.013,-.9954;1.2057,4.1346,-.1556;2.6273,4.1965,-.77;-1.2701,.9002,-2.315;-1.5239,1.5063,-3.0218;-1.3497,-1.9977,.7043;-.3434,1.1417,-2.0657;-.0615,-2.909,.4635; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF412/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2O CONF412 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1262.4192951126 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0427660773 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.234785 0.000000 1.721795 3.520262 0.000000 3.879486 5.867380 3.559195 0.000000 3.973504 5.515873 3.312482 0.975290 0.000000 4.293790 3.426442 3.971985 7.472550 7.110527 0.000000 4.169997 3.099504 3.545625 6.954645 6.491446 0.983450 0.000000 3.318047 5.244250 3.384191 0.982852 1.536195 7.143209 6.683291 0.000000 5.160261 3.811129 4.884698 8.341164 7.942090 0.965208 1.547938 7.987975 0.000000 3.846986 0.976249 3.810164 5.876403 5.391143 3.892118 3.354633 5.322204 4.202603 0.000000 3.640849 1.565141 3.603815 5.103160 4.616087 4.612341 4.024709 4.533549 5.040044 0.980290 0.000000 2.710001 3.964502 0.990074 3.745626 3.293379 4.090971 3.498332 3.790361 4.966251 4.059354 3.870149 0.000000 3.157886 4.855878 1.562822 3.885629 3.539884 4.529023 4.032389 4.097556 5.433284 5.005919 4.829110 0.965166 0.000000 2.747527 5.916188 3.376635 4.538708 5.011251 5.914504 6.003692 4.319720 6.839934 6.558964 6.356014 4.087415 3.817809 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4.665218 3.325850 3.296803 2.554096 3.335859 3.897007 3.656114 3.518786 4.013789 4.689706 3.560255 0.982725 0.000000 5.061674 5.121766 3.803422 3.723863 2.753483 6.461296 5.586047 4.010416 7.098980 4.595413 3.997799 3.231317 3.741175 6.760306 6.144323 7.363053 6.327160 6.375388 7.259696 5.133058 5.797197 4.491938 3.926958 3.465402 3.937059 4.827361 4.832807 4.238989 3.542071 4.118131 3.464763 0.983928 1.570646 0.000000 6.611386 6.109016 5.235056 5.441456 4.466716 7.125219 6.164563 5.771648 7.604393 5.412748 4.990725 4.504240 4.948750 8.346570 7.743062 9.015801 7.460718 7.358760 8.395421 6.686671 7.312738 6.133332 4.374964 4.203524 4.535133 6.516870 6.515890 5.837900 2.747332 3.219860 3.177367 2.754393 3.156839 1.772809 0.000000 6.477757 5.682784 5.067530 5.903897 4.942737 6.425841 5.448559 6.147226 6.832772 4.976784 4.723214 4.306684 4.803029 8.319291 7.800869 9.044309 7.013906 6.812462 7.942013 6.908395 7.612403 6.437922 3.665467 3.648376 3.911490 6.713943 6.594524 6.021928 1.762689 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4.114611 3.357578 4.910613 4.214348 4.757679 3.275716 2.337279 3.793968 7.231995 7.803670 6.375318 4.875404 4.188247 5.717358 7.291849 7.183459 7.696743 4.867373 5.812213 1.596221 4.783865 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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0.3278780 0.2654546 0.2061836 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.37D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 485 483 484 484 485 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.73988343642 -1070.73988344 1 1.067085671386e+03 -5.056592744483e+03 1.656375492853e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT11634.200S Tue Nov 5 11:15:42 2024 -19.12986 -19.12835 -19.12719 -19.12521 -19.12242 -19.12229 -19.12218 -19.12211 -19.11977 -19.11886 -19.11529 -19.11418 -19.11417 -19.10923 -1.02977 -1.02246 -1.02039 -1.01857 -1.01592 -1.01297 -1.01034 -1.00685 -1.00575 -1.00059 -0.99789 -0.99235 -0.99173 -0.98743 -0.54718 -0.54340 -0.54027 -0.53740 -0.53282 -0.53188 -0.52991 -0.52928 -0.52913 -0.52763 -0.52482 -0.52366 -0.51844 -0.51520 -0.43922 -0.43554 -0.42963 -0.42331 -0.41790 -0.40766 -0.40285 -0.39789 -0.39200 -0.38992 -0.38449 -0.38147 -0.37863 -0.36322 -0.33167 -0.33072 -0.32724 -0.32523 -0.32396 -0.32291 -0.32206 -0.32097 -0.32030 -0.31982 -0.31678 -0.31612 -0.31510 -0.31074 -0.00104 0.02618 0.03032 0.04137 0.05817 0.06363 0.06813 0.07424 0.07832 0.09348 0.09755 0.10966 0.11371 0.11460 0.11972 0.12395 0.13029 0.13246 0.13487 0.14370 0.14463 0.15167 0.15805 0.16195 0.16369 0.16760 0.17202 0.17460 0.17561 0.18239 0.18836 0.19140 0.19582 0.20078 0.20145 0.20665 0.21315 0.21660 0.22005 0.22439 0.23241 0.23501 0.23622 0.24237 0.24352 0.25264 0.25432 0.26140 0.26361 0.26615 0.27019 0.27282 0.27796 0.27928 0.28090 0.28360 0.28525 0.28688 0.29044 0.29508 0.29811 0.30172 0.30387 0.30969 0.31273 0.32010 0.33069 0.34294 0.35046 0.35843 0.38347 0.38545 0.39334 0.40825 0.42084 0.44478 0.46232 0.46744 0.47102 0.49203 0.49517 0.49871 0.51406 0.51632 0.52117 0.52630 0.53230 0.54491 0.54610 0.54703 0.56106 0.56412 0.56866 0.57138 0.58706 0.59703 0.60179 0.60652 0.61386 0.62058 0.63010 0.63741 0.64373 0.65360 0.66165 0.67084 0.67965 0.68309 0.69802 0.71245 0.72663 0.73630 0.93224 0.94214 0.94825 0.95660 0.96957 0.97651 0.98004 0.98914 0.98997 1.00129 1.00810 1.01156 1.02016 1.02634 1.02912 1.03599 1.04508 1.05190 1.05350 1.05778 1.06466 1.07137 1.07638 1.08123 1.08409 1.09515 1.09637 1.10555 1.10949 1.11337 1.11529 1.12601 1.13051 1.13921 1.14433 1.14716 1.15559 1.16600 1.17188 1.18752 1.21243 1.22729 1.24402 1.25117 1.26039 1.26897 1.27256 1.28375 1.29088 1.29529 1.29898 1.30546 1.31144 1.31960 1.32233 1.32739 1.34293 1.34680 1.35293 1.36699 1.36825 1.37076 1.37786 1.38366 1.38973 1.39593 1.41547 1.41677 1.42402 1.42974 1.43659 1.44739 1.45630 1.46417 1.47661 1.47953 1.49516 1.50500 1.52202 1.54132 1.55336 1.56498 1.57040 1.57638 1.59514 1.59717 1.60925 1.61260 1.61987 1.62691 1.63103 1.64391 1.66530 1.67020 1.68075 1.69622 1.70317 1.71858 1.72227 1.72507 1.73924 1.75544 1.76052 1.76408 1.78342 1.79344 1.79505 1.80872 1.83813 1.86343 1.88255 1.90894 2.02482 2.02932 2.03254 2.03925 2.04724 2.05310 2.06082 2.08166 2.20785 2.21778 2.26312 2.26913 2.28198 2.29326 2.30784 2.31489 2.32045 2.32708 2.33238 2.35380 2.36813 2.38795 2.40260 2.42132 2.44566 2.46950 2.48193 2.54519 2.55842 2.56762 2.57704 2.58498 2.58565 2.60179 2.61623 2.63010 2.68932 2.70336 2.70828 2.71536 2.71844 2.72516 2.74003 2.74929 2.75692 2.76146 2.77186 2.77368 2.78478 2.79519 2.83796 2.84335 2.85417 2.87402 2.88504 2.93961 3.06505 3.07865 3.08157 3.08832 3.08885 3.09448 3.09698 3.09863 3.10540 3.10681 3.11446 3.11868 3.12126 3.12573 3.12884 3.14086 3.14378 3.15086 3.15288 3.16267 3.16839 3.17161 3.17706 3.18196 3.18621 3.19027 3.20216 3.20803 3.29705 3.29839 3.30415 3.30529 3.31251 3.31490 3.32700 3.32935 3.34066 3.34266 3.34749 3.36334 3.38679 3.40534 3.67572 3.69437 3.69950 3.70795 3.71304 3.72198 3.72605 3.73070 3.74344 3.75584 3.76368 3.76817 3.77988 3.78415 3.89771 3.90090 3.91183 3.92348 3.92688 3.92940 3.93776 3.94300 3.94756 3.95614 3.96578 3.97237 3.99347 4.00365 4.99560 4.99907 5.00365 5.00767 5.01269 5.02549 5.03809 5.04705 5.06456 5.06794 5.09309 5.10752 5.11941 5.23926 5.36797 5.38353 5.38874 5.40106 5.40968 5.42484 5.44099 5.46235 5.46957 5.47004 5.49274 5.50513 5.53450 5.55262 5.65707 5.66008 5.66498 5.67032 5.67429 5.68507 5.68936 5.69830 5.71052 5.72232 5.72357 5.74474 5.75396 5.76984 49.87462 49.87966 49.88195 49.89903 49.90768 49.91191 49.92423 49.92912 49.93224 49.94372 49.95456 49.96681 49.97941 49.98921 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.859207 0.360989 0.370695 -0.737006 0.352318 -0.728047 0.394404 0.365816 0.320984 -0.755068 0.396652 -0.706255 0.334608 -0.742993 0.429176 0.316320 -0.746639 0.400257 0.353640 -0.767751 0.339834 0.414817 -0.790603 0.399192 0.397475 -0.736479 0.372116 0.355233 -0.755070 0.318721 0.430545 -0.878516 0.415267 0.474915 -0.756919 0.429771 0.319958 -0.752983 0.340185 0.439276 0.420176 0.450199 -0.00000 -1.1389 3.7685 -1.1375 4.0979 -86.8947 -83.1168 -103.4666 1.6379 -8.7002 14.5491 4.2647 8.0426 -12.3072 1.6379 -8.7002 14.5491 56.1164 141.2243 -1.2808 -32.4102 14.7207 -21.3579 -21.6053 -47.2479 2.2195 42.9388 -2534.0152 -1953.8826 -1220.9912 -126.5140 -205.2026 -41.6807 259.1999 -103.7220 12.9757 -915.3171 -901.0440 -558.1026 144.1724 84.9408 52.7940 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF412 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7398834 RMSD=1.244e-09 Dipole=-0.7563998,-0.0470302,1.4230048 Quadrupole=10.0124483,4.1420364,-14.1544847,-0.6451303,-7.3877347,-3.3499546 PG=C01 [X(H28O14)] 0 -0.5314465761 -2.0972508963 0.1725891227 0 -2.8243444408 0.1704034122 0.4259589006 0 0.5453633543 -0.8297766074 0.6181980204 0 2.0161819647 -1.175996618 -2.6043313943 0 1.9352462315 -0.2433419749 -2.3308451005 0 -1.8269369823 -0.0174972191 3.6986300046 0 -1.4266451834 0.6886974501 3.1434456805 0 1.0825612878 -1.4781551425 -2.6595719047 0 -2.5114577883 0.4248930422 4.215687071 0 -2.7103854424 1.071433993 0.067882411 0 -2.2427531932 0.969536879 -0.7876324977 0 1.110955341 -0.0514963047 0.851934681 0 1.9328934014 -0.4139345681 1.2049248795 0 1.2198691335 -4.1360054607 0.7429212187 0 1.9229625911 -3.6208422237 0.2825444839 0 1.0569160742 -4.902264683 0.1794494129 0 -2.8078150699 -1.3690143766 1.5168650021 0 -2.5437668133 -0.9598394792 2.3738675441 0 -3.5657217222 -1.9353204967 1.7060019464 0 3.0846543678 -2.507049051 -0.4447195747 0 3.8592673496 -2.9726735448 -0.7828601409 0 2.7059909047 -2.0341464037 -1.2243172412 0 -0.7249952578 1.7535842714 1.8541487658 0 0.0012015728 1.1561156615 1.573162393 0 -1.4380886301 1.5864247645 1.1924369834 0 -0.7056890384 -1.8342856168 -2.5630567491 0 -0.7024348116 -2.0110558915 -1.5969778691 0 -0.9944095068 -0.9014272706 -2.6175978462 0 0.25763515 4.2643879683 1.3248052558 0 -0.5000039871 4.8478660365 1.1952109191 0 -0.1280720366 3.3778839073 1.5193752384 0 1.2898994755 1.3393942761 -1.5098002569 0 1.274223157 0.9077313579 -0.6270939509 0 1.4899816336 2.2884080881 -1.3441070425 0 1.7071377112 4.0129747792 -0.9954463292 0 1.205656324 4.1346132453 -0.1555619224 0 2.6273186703 4.1964787567 -0.7700044388 0 -1.2701276038 0.9001634742 -2.3150471856 0 -1.5239244017 1.506324506 -3.0218208292 0 -1.3496745287 -1.9976927641 0.7043405013 0 -0.3433894821 1.1417250161 -2.0657320729 0 -0.061508195 -2.9090431461 0.4635327634 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5314,-2.0973,.1726;-2.8243,.1704,.426;.5454,-.8298,.6182;2.0162,-1.176,-2.6043;1.9352,-.2433,-2.3308;-1.8269,-.0175,3.6986;-1.4266,.6887,3.1434;1.0826,-1.4782,-2.6596;-2.5115,.4249,4.2157;-2.7104,1.0714,.0679;-2.2428,.9695,-.7876;1.111,-.0515,.8519;1.9329,-.4139,1.2049;1.2199,-4.136,.7429;1.923,-3.6208,.2825;1.0569,-4.9023,.1794;-2.8078,-1.369,1.5169;-2.5438,-.9598,2.3739;-3.5657,-1.9353,1.706;3.0847,-2.507,-.4447;3.8593,-2.9727,-.7829;2.706,-2.0341,-1.2243;-.725,1.7536,1.8541;.0012,1.1561,1.5732;-1.4381,1.5864,1.1924;-.7057,-1.8343,-2.5631;-.7024,-2.0111,-1.597;-.9944,-.9014,-2.6176;.2576,4.2644,1.3248;-.5,4.8479,1.1952;-.1281,3.3779,1.5194;1.2899,1.3394,-1.5098;1.2742,.9077,-.6271;1.49,2.2884,-1.3441;1.7071,4.013,-.9954;1.2057,4.1346,-.1556;2.6273,4.1965,-.77;-1.2701,.9002,-2.315;-1.5239,1.5063,-3.0218;-1.3497,-1.9977,.7043;-.3434,1.1417,-2.0657;-.0615,-2.909,.4635; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF412/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2O CONF412 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 798 A 798 1120 882 70 70 1262.4192951126 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0427660773 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.234785 0.000000 1.721795 3.520262 0.000000 3.879486 5.867380 3.559195 0.000000 3.973504 5.515873 3.312482 0.975290 0.000000 4.293790 3.426442 3.971985 7.472550 7.110527 0.000000 4.169997 3.099504 3.545625 6.954645 6.491446 0.983450 0.000000 3.318047 5.244250 3.384191 0.982852 1.536195 7.143209 6.683291 0.000000 5.160261 3.811129 4.884698 8.341164 7.942090 0.965208 1.547938 7.987975 0.000000 3.846986 0.976249 3.810164 5.876403 5.391143 3.892118 3.354633 5.322204 4.202603 0.000000 3.640849 1.565141 3.603815 5.103160 4.616087 4.612341 4.024709 4.533549 5.040044 0.980290 0.000000 2.710001 3.964502 0.990074 3.745626 3.293379 4.090971 3.498332 3.790361 4.966251 4.059354 3.870149 0.000000 3.157886 4.855878 1.562822 3.885629 3.539884 4.529023 4.032389 4.097556 5.433284 5.005919 4.829110 0.965166 0.000000 2.747527 5.916188 3.376635 4.538708 5.011251 5.914504 6.003692 4.319720 6.839934 6.558964 6.356014 4.087415 3.817809 0.000000 2.890942 6.077091 3.130573 3.784179 4.270534 6.222177 6.162529 3.735429 7.176466 6.597837 6.290473 3.704564 3.336936 0.985738 0.000000 3.223514 6.391941 4.127874 4.749179 5.364569 6.675492 6.797956 4.448059 7.576484 7.063291 6.804493 4.897460 4.686581 0.964991 1.550067 0.000000 2.742127 1.886838 3.513145 6.347634 6.210366 2.747511 2.964384 5.708727 3.254162 2.839865 3.331490 4.187451 4.846009 4.947471 5.382800 5.404506 0.000000 3.191984 2.269476 3.555561 6.754430 6.535231 1.776753 2.134920 6.225305 2.304523 3.077564 3.715937 4.061817 4.658855 5.187771 5.604127 5.772617 0.985697 0.000000 3.403587 2.573368 4.393924 7.093179 7.029906 3.266800 3.677956 6.393260 3.602860 3.529250 4.050513 5.113661 5.727169 5.354663 5.915477 5.701044 0.964831 1.562690 0.000000 3.691232 6.545464 3.223513 2.752682 3.162749 6.891222 6.590869 3.157938 7.850614 6.830138 6.370676 3.406837 2.903275 2.746163 1.766062 3.199745 6.313805 6.482084 7.012844 0.000000 4.577949 7.484039 4.187712 3.153216 3.680675 7.819830 7.534082 3.669568 8.781519 7.761373 7.264689 4.331172 3.769529 3.263093 2.303147 3.535892 7.232596 7.417228 7.899430 0.964972 0.000000 3.526518 6.178030 3.084425 1.765417 2.241747 6.989257 6.600751 2.237098 7.928574 6.375856 5.805418 3.284184 3.020593 3.239814 2.324085 3.593899 6.193427 6.454535 6.923216 0.987317 1.551053 0.000000 4.206428 2.992232 3.132912 5.997878 5.345912 2.784442 1.813445 5.838242 3.245571 2.756420 3.146002 2.762872 3.490559 6.301158 6.194036 7.090850 3.768623 3.307674 4.658293 6.160456 7.092728 5.966198 0.000000 3.581859 3.204905 2.269766 5.191372 4.576056 3.039255 2.173250 5.101447 3.719016 3.102538 3.262437 1.791661 2.516364 5.493723 5.308313 6.305628 3.777569 3.405181 4.722030 5.195989 6.122288 5.031854 0.981470 0.000000 3.928302 2.124691 3.178343 5.829100 5.209698 3.000795 2.147669 5.530217 3.411938 1.774423 2.224570 3.048992 3.919836 6.325584 6.264200 7.025260 3.273534 3.016913 4.146476 6.316012 7.262861 6.010211 0.987070 1.549734 0.000000 2.753774 4.176325 3.562942 2.800648 3.091854 6.615636 6.280875 1.825920 7.369943 4.402710 3.657338 4.259190 4.814270 4.464883 4.266033 4.476674 4.613152 5.340076 5.139539 4.393935 5.030294 3.670385 5.690772 5.152718 5.132388 0.000000 1.779897 3.654249 2.803467 3.017112 3.258947 5.769077 5.503159 2.144598 6.556942 4.037991 3.451312 3.622904 4.164902 3.699431 3.607870 3.822316 3.813248 4.501463 4.371936 3.989455 4.732507 3.428815 5.107181 4.536063 4.611278 0.982124 0.000000 3.070745 3.709545 3.584189 3.023115 3.016320 6.431887 5.992074 2.155965 7.124208 3.748141 2.899593 4.146396 4.839259 5.163198 4.931237 5.295102 4.538817 5.226724 5.135572 4.892666 5.586994 4.113058 5.207513 4.773594 4.571939 0.978038 1.535640 0.000000 6.513118 5.202618 5.150980 6.937463 6.041340 5.321186 4.350841 7.037938 5.546782 4.536955 4.644392 4.424773 4.970670 8.475323 8.126283 9.272444 6.416315 6.020045 7.293816 7.548219 8.353985 7.222465 2.747709 3.128705 3.172458 7.296388 6.988544 6.617840 0.000000 7.020071 5.279485 5.801841 7.553452 6.654616 5.630241 4.685399 7.575118 5.721181 4.518639 4.691511 5.168828 5.797036 9.158192 8.855662 9.925765 6.639206 6.268624 7.461310 8.344694 9.169343 7.968351 3.171656 3.744740 3.393672 7.669292 7.408246 6.916381 0.965017 0.000000 5.652756 4.330517 4.355461 6.506966 5.674042 4.377660 3.399356 6.519996 4.655189 3.754316 3.948961 3.706928 4.327164 7.673224 7.397206 8.471155 5.451062 5.038014 6.331067 6.986538 7.844026 6.697002 1.762595 2.226176 2.243292 6.645796 6.251578 6.014781 0.986163 1.550569 0.000000 4.237719 4.694753 3.128580 2.837724 1.896218 6.219612 5.427312 3.050172 6.933097 4.308499 3.624632 2.746705 3.295047 5.921120 5.311988 6.470406 5.769527 5.921685 6.681482 4.376148 5.071885 3.669822 3.943033 3.346490 3.847730 3.894094 3.899040 3.386232 4.201922 4.778097 3.916885 0.000000 3.595811 4.295443 2.258522 2.966798 2.159789 5.402326 4.643235 3.140088 6.165796 4.048073 3.521181 1.770395 2.353070 5.226775 4.664363 5.869735 5.142292 5.202945 6.078762 3.869321 4.665218 3.325850 3.296803 2.554096 3.335859 3.897007 3.656114 3.518786 4.013789 4.689706 3.560255 0.982725 0.000000 5.061674 5.121766 3.803422 3.723863 2.753483 6.461296 5.586047 4.010416 7.098980 4.595413 3.997799 3.231317 3.741175 6.760306 6.144323 7.363053 6.327160 6.375388 7.259696 5.133058 5.797197 4.491938 3.926958 3.465402 3.937059 4.827361 4.832807 4.238989 3.542071 4.118131 3.464763 0.983928 1.570646 0.000000 6.611386 6.109016 5.235056 5.441456 4.466716 7.125219 6.164563 5.771648 7.604393 5.412748 4.990725 4.504240 4.948750 8.346570 7.743062 9.015801 7.460718 7.358760 8.395421 6.686671 7.312738 6.133332 4.374964 4.203524 4.535133 6.516870 6.515890 5.837900 2.747332 3.219860 3.177367 2.754393 3.156839 1.772809 0.000000 6.477757 5.682784 5.067530 5.903897 4.942737 6.425841 5.448559 6.147226 6.832772 4.976784 4.723214 4.306684 4.803029 8.319291 7.800869 9.044309 7.013906 6.812462 7.942013 6.908395 7.612403 6.437922 3.665467 3.648376 3.911490 6.713943 6.594524 6.021928 1.762689 2.289671 2.270878 3.107138 3.261872 2.214036 0.985741 0.000000 7.104739 6.881878 5.614703 5.709793 4.756805 7.587271 6.637337 6.177233 8.092528 6.241718 5.842180 4.793259 5.063446 8.584879 7.919248 9.281959 8.108339 7.950577 9.059984 6.726979 7.274243 6.247662 4.908352 4.650885 5.214508 7.119979 7.092576 6.520672 3.163580 3.750536 3.674716 3.240204 3.559094 2.294311 0.965003 1.549997 0.000000 3.964653 3.234386 3.859097 3.897943 3.403274 6.108719 5.464829 3.363070 6.664628 2.789629 1.812128 4.074922 4.937246 6.396425 6.114148 6.730960 4.711391 5.202662 5.429416 5.837067 6.607356 5.060572 4.290419 4.098776 3.577934 2.803090 3.051737 1.847508 5.186578 5.338479 4.705973 2.719391 3.053353 3.238541 4.505003 4.610266 5.333192 0.000000 4.916810 3.919562 4.794691 4.461109 3.937593 6.897703 6.220007 3.978958 7.384188 3.338126 2.407582 4.937143 5.788123 7.316937 7.006261 7.614387 5.524094 6.019593 6.194043 6.632316 7.352083 5.801563 4.947171 4.854125 4.215893 3.469820 3.882910 2.498210 5.447387 5.477013 5.106232 3.198699 3.731308 3.536949 4.563907 4.751205 5.435110 0.965077 0.000000 0.980902 2.636814 2.227693 4.790771 4.804248 3.621426 3.629304 4.183491 4.421337 3.417039 3.439190 3.140727 3.678876 3.343116 3.677320 3.808376 1.783706 2.300069 2.432711 4.609019 5.504128 4.491043 3.972954 3.539241 3.618280 3.334262 2.390641 3.516146 6.494773 6.915531 5.572559 4.796449 4.135099 5.534478 6.954243 6.698830 7.507192 4.185762 5.117888 0.000000 3.941626 3.647894 3.446764 3.351045 2.679716 6.064040 5.339870 3.041341 6.683606 3.187463 2.295816 3.471552 4.277702 6.179543 5.773457 6.597841 5.021176 5.382219 5.837603 5.262387 6.019664 4.482506 3.985657 3.655202 3.465803 3.038952 3.207596 2.214239 4.648440 4.939004 4.230811 1.736596 2.177407 2.279665 3.687038 3.873716 4.453711 0.989623 1.562274 4.306026 0.000000 0.982088 4.137350 2.171535 4.090481 4.347590 4.684403 4.689272 3.620790 5.585342 4.797634 4.622405 3.113053 3.279156 1.795946 2.116020 2.303152 3.320150 3.689225 3.843355 3.299221 4.114611 3.357578 4.910613 4.214348 4.757679 3.275716 2.337279 3.793968 7.231995 7.803670 6.375318 4.875404 4.188247 5.717358 7.291849 7.183459 7.696743 4.867373 5.812213 1.596221 4.783865 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8323,1.1493,.282;-.9015,2.1001,1.7264;.7814,.3388,-.8149;2.1689,-2.7143,.3772;1.2059,-2.7742,.2347;-1.224,3.7375,-1.2662;-1.6763,2.869,-1.1746;2.2516,-2.0416,1.089;-1.9166,4.3978,-1.1398;-1.6484,1.4916,1.8841;-1.2528,.6335,2.1453;.1229,-.1233,-1.392;.5772,-.3061,-2.2237;4.0402,1.0427,-1.3498;3.8177,.1013,-1.5394;4.854,1.0115,-.8321;.3164,3.3278,.9717;-.2014,3.6075,.181;.6353,4.1366,1.39;3.1939,-1.5157,-1.8788;3.8894,-2.1056,-2.1942;2.8327,-1.9506,-1.0694;-2.2345,1.1866,-.792;-1.4382,.7098,-1.111;-2.0932,1.2574,.1824;2.1541,-.6866,2.309;2.1064,.027,1.6359;1.2162,-.8338,2.5441;-4.2668,-.6265,-1.1559;-4.9655,-.4046,-.5283;-3.5599,.0444,-1.0049;-.6253,-2.2986,.1089;-.4174,-1.5476,-.4898;-1.5148,-2.6218,-.1604;-3.1755,-3.0806,-.5778;-3.5942,-2.2174,-.8041;-3.187,-3.5903,-1.3971;-.6212,-1.025,2.5116;-1.0959,-1.535,3.1793;1.4302,2.0176,.4978;-.6914,-1.5413,1.6703;2.6447,1.2998,-.249; 0.3278780 0.2654546 0.2061836 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 7.71D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 859 854 854 854 859 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75091491623 -1070.77710955699 -0.026194640757 -1070.77721687575 -0.000107318761 -1070.77723657906 -0.000019703309 -1070.77724732776 -0.000010748701 -1070.77724740745 -0.000000079696 -1070.77724743232 -0.000000024870 -1070.77724743275 -0.000000000429 -1070.77724743272 0.000000000027 -1070.77724743 9 1.066991071927e+03 -5.056847447652e+03 1.656687431484e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.86958 1.88259 1.90300 1.91193 1.93682 1.94120 1.97175 2.02930 2.05203 2.07695 2.09643 2.12458 2.12933 2.16556 2.17770 2.19426 2.19880 2.21248 2.22188 2.23094 2.25193 2.25633 2.26114 2.26723 2.27889 2.29026 2.30381 2.32336 2.34670 2.37388 2.39065 2.39935 2.69661 2.71827 2.72908 2.73780 2.74130 2.74704 2.75415 2.76444 2.76852 2.77782 2.78132 2.80356 2.81141 2.82234 2.82387 2.84327 2.85282 2.86306 2.87640 2.88386 2.92037 2.94122 2.96553 2.98798 3.01587 3.05670 3.07314 3.09291 3.11873 3.12935 3.13774 3.14978 3.15173 3.15460 3.16209 3.17659 3.17840 3.19002 3.19743 3.20418 3.21710 3.22315 3.23353 3.26143 3.27675 3.28241 3.28400 3.28626 3.29711 3.30360 3.31398 3.31856 3.32901 3.33312 3.34294 3.35160 3.36487 3.36871 3.37849 3.39022 3.39618 3.39788 3.40250 3.41393 3.41727 3.42768 3.43383 3.44145 3.45136 3.45293 3.45511 3.46920 3.47217 3.48283 3.48479 3.48915 3.49803 3.50694 3.51524 3.52222 3.52912 3.53315 3.53977 3.54849 3.55316 3.56106 3.56843 3.58005 3.59247 3.59709 3.60054 3.60826 3.61667 3.63407 3.64221 3.64755 3.67860 3.75974 3.78098 3.79516 3.80145 3.83031 3.85702 3.86706 3.87235 3.88691 3.91959 3.92942 3.97622 3.98541 3.99393 4.01143 4.01881 4.02646 4.03172 4.03395 4.04392 4.04971 4.06353 4.08500 4.12785 4.13076 4.14061 4.14444 4.15406 4.15640 4.16933 4.18317 4.19605 4.20717 4.21135 4.23220 4.23624 4.24137 4.25084 4.26908 4.27814 4.29313 4.29756 4.30633 4.31661 4.33309 4.34105 4.35072 4.35454 4.36094 4.37798 4.38386 4.41844 4.42384 4.43348 4.46013 4.47690 4.48736 4.62899 4.64041 4.64250 4.64959 4.65153 4.65754 4.66576 4.68839 4.71782 4.74036 4.75825 4.78815 4.79635 4.79894 4.84389 4.84437 4.85246 4.86199 4.86346 4.87500 4.88509 4.89112 4.89508 4.90530 4.91327 4.92809 4.94184 4.95366 5.02241 5.03469 5.03883 5.04638 5.05330 5.05943 5.07092 5.08884 5.11767 5.14052 5.15146 5.15389 5.15962 5.16110 5.16705 5.17067 5.18063 5.19491 5.20552 5.23894 5.24747 5.25107 5.25828 5.26847 5.27478 5.27752 5.28237 5.28606 5.29121 5.29718 5.29918 5.31367 5.32025 5.32765 5.32982 5.33733 5.34605 5.35051 5.35323 5.36050 5.37037 5.37644 5.38181 5.38655 5.39946 5.40433 5.40756 5.40873 5.41520 5.42239 5.42729 5.43142 5.43494 5.44262 5.44397 5.44649 5.44950 5.45821 5.46114 5.46513 5.47169 5.47535 5.48956 5.49731 5.50259 5.54474 5.55362 5.56503 5.56943 5.58046 5.58214 5.58483 5.58565 5.58889 5.59190 5.59662 5.60204 5.61142 5.62057 5.62333 5.63213 5.63804 5.64784 5.65675 5.65918 5.66894 5.67784 5.69547 5.70237 5.70829 5.71644 5.72461 5.73573 5.73969 5.75556 5.76805 5.77143 5.78858 5.80405 5.81586 5.82688 5.83986 5.87550 5.88104 5.89393 5.90610 5.93037 5.94155 5.95803 5.97169 6.00941 6.03166 6.92675 6.93808 6.94854 6.95667 6.96273 6.97073 6.97790 6.98536 6.99032 6.99655 6.99847 7.00377 7.00831 7.01211 7.02460 7.03143 7.03872 7.04985 7.05323 7.05965 7.07391 7.09601 7.10022 7.11055 7.13277 7.14441 7.17872 7.21324 14.36365 14.36552 14.37370 14.37972 14.38395 14.38541 14.38863 14.39112 14.39273 14.39342 14.39539 14.39586 14.39802 14.40384 14.40491 14.40838 14.41231 14.41592 14.41884 14.42140 14.42489 14.43505 14.43836 14.44253 14.44692 14.45174 14.45451 14.45538 14.46332 14.46639 14.47145 14.47461 14.47785 14.48890 14.49494 14.49745 14.50231 14.51342 14.52146 14.52879 14.54033 14.55573 14.66260 14.66488 14.66892 14.67276 14.67734 14.68096 14.68230 14.68476 14.69289 14.70537 14.71230 14.72569 14.74616 14.77195 15.04262 15.05922 15.06098 15.06414 15.06570 15.06607 15.06681 15.06821 15.07312 15.07518 15.08018 15.08212 15.09386 15.10089 50.00764 50.01200 50.01615 50.02174 50.02456 50.03080 50.04022 50.05250 50.05848 50.07413 50.08836 50.10011 50.12332 50.13508 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.903020 0.396668 0.473295 -0.779309 0.344069 -0.782534 0.470931 0.411695 0.293613 -0.848506 0.436600 -0.747173 0.294632 -0.806671 0.506799 0.290007 -0.726776 0.443460 0.307877 -0.796107 0.307232 0.478032 -0.874346 0.418533 0.455919 -0.858092 0.444631 0.390174 -0.820961 0.297597 0.515629 -0.930186 0.465964 0.497929 -0.805260 0.498770 0.298691 -0.780461 0.302966 0.451075 0.496210 0.470402 -0.00000 -1.1247 3.7052 -1.1554 4.0408 -86.4178 -82.2323 -102.0782 1.9143 -8.5338 13.8741 3.8250 8.0105 -11.8354 1.9143 -8.5338 13.8741 53.1896 137.5927 -1.4178 -31.1927 14.1786 -20.0537 -20.7370 -45.9680 2.0509 41.2231 -2536.2785 -1939.3779 -1208.4552 -120.5798 -196.6572 -37.0749 249.8754 -101.5331 10.9368 -907.1095 -887.4240 -554.0528 139.2073 81.0985 52.1306 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF412 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7772474 RMSD=3.526e-09 Dipole=-0.7336902,-0.0442472,1.4096724 Quadrupole=9.5887632,3.970487,-13.5592501,-0.4988589,-7.1063437,-3.5558265 PG=C01 [X(H28O14)] 0 -0.5314465761 -2.0972508963 0.1725891227 0 -2.8243444408 0.1704034122 0.4259589006 0 0.5453633543 -0.8297766074 0.6181980204 0 2.0161819647 -1.175996618 -2.6043313943 0 1.9352462315 -0.2433419749 -2.3308451005 0 -1.8269369823 -0.0174972191 3.6986300046 0 -1.4266451834 0.6886974501 3.1434456805 0 1.0825612878 -1.4781551425 -2.6595719047 0 -2.5114577883 0.4248930422 4.215687071 0 -2.7103854424 1.071433993 0.067882411 0 -2.2427531932 0.969536879 -0.7876324977 0 1.110955341 -0.0514963047 0.851934681 0 1.9328934014 -0.4139345681 1.2049248795 0 1.2198691335 -4.1360054607 0.7429212187 0 1.9229625911 -3.6208422237 0.2825444839 0 1.0569160742 -4.902264683 0.1794494129 0 -2.8078150699 -1.3690143766 1.5168650021 0 -2.5437668133 -0.9598394792 2.3738675441 0 -3.5657217222 -1.9353204967 1.7060019464 0 3.0846543678 -2.507049051 -0.4447195747 0 3.8592673496 -2.9726735448 -0.7828601409 0 2.7059909047 -2.0341464037 -1.2243172412 0 -0.7249952578 1.7535842714 1.8541487658 0 0.0012015728 1.1561156615 1.573162393 0 -1.4380886301 1.5864247645 1.1924369834 0 -0.7056890384 -1.8342856168 -2.5630567491 0 -0.7024348116 -2.0110558915 -1.5969778691 0 -0.9944095068 -0.9014272706 -2.6175978462 0 0.25763515 4.2643879683 1.3248052558 0 -0.5000039871 4.8478660365 1.1952109191 0 -0.1280720366 3.3778839073 1.5193752384 0 1.2898994755 1.3393942761 -1.5098002569 0 1.274223157 0.9077313579 -0.6270939509 0 1.4899816336 2.2884080881 -1.3441070425 0 1.7071377112 4.0129747792 -0.9954463292 0 1.205656324 4.1346132453 -0.1555619224 0 2.6273186703 4.1964787567 -0.7700044388 0 -1.2701276038 0.9001634742 -2.3150471856 0 -1.5239244017 1.506324506 -3.0218208292 0 -1.3496745287 -1.9976927641 0.7043405013 0 -0.3433894821 1.1417250161 -2.0657320729 0 -0.061508195 -2.9090431461 0.4635327634