Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF73 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:2.0025,2.6865,-3.0209;-.0693,-4.9056,.6557;.804,-1.7183,-.9023;-1.7827,.7849,-2.2993;-1.971,-.0945,-1.8709;.6257,.3889,-3.5506;-.2548,.5349,-3.1424;-2.5153,.9449,-2.9029;1.038,-.2771,-2.9911;.6891,-4.3243,.7662;.6786,-3.7568,-.0305;.5289,-2.558,-1.3332;1.0336,-2.6082,-2.1514;.9086,2.0812,2.9461;1.323,2.5345,2.204;-.0182,1.9414,2.6505;-.1867,-2.5038,2.6659;.1252,-3.1576,2.0064;.5165,-1.8346,2.7005;1.7635,-.4325,2.5323;2.7194,-.4822,2.6337;1.5077,.4939,2.7666;-1.3318,2.7365,-.3838;-1.5545,2.0607,-1.0548;-.3492,2.7722,-.3948;.9523,-.2127,-.0343;1.3031,-.3615,.8761;.0067,-.0759,.0991;-1.6035,1.5788,1.9715;-2.3038,2.0295,2.4543;-1.5582,2.0255,1.0816;-2.2267,-1.1065,1.4872;-2.0189,-.1677,1.6568;-1.4907,-1.6114,1.8989;1.4079,2.5833,-.3527;1.3638,1.6186,-.2308;1.6585,2.6916,-1.2962;-2.1762,-1.5729,-1.1674;-1.3158,-1.9972,-1.323;1.5164,1.8609,-3.245;-2.1938,-1.4,-.1944;2.9306,2.4367,-3.0615; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520706/Gau-2670754.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520706/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF73/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 CONF73 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 2 3 3 4 4 4 4 5 6 6 6 10 10 11 12 14 14 14 16 17 17 17 19 20 20 20 23 23 23 25 26 26 26 29 29 29 32 32 32 35 35 38 38 37 40 42 10 12 26 5 7 8 24 38 7 9 40 11 18 12 13 15 16 22 29 18 19 34 20 21 22 27 24 25 31 35 27 28 36 30 31 33 33 34 41 36 37 39 41 1.7586 0.9839 0.962 0.9619 0.9831 1.7442 0.9962 1.7629 0.9626 1.7968 1.65 0.9814 0.9626 1.7474 0.9782 1.7936 1.7766 0.9627 0.9633 0.9827 1.7061 1.7624 0.9796 0.9713 1.7564 1.884 0.9626 0.9892 1.7205 0.978 0.9833 1.6445 1.7677 0.987 0.9647 1.8873 0.9626 0.9967 1.8225 0.9763 0.9829 1.7074 0.9734 0.9822 0.9719 0.9884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 40 5 5 5 7 7 8 7 7 9 2 2 11 3 3 11 15 15 16 18 18 19 19 19 19 21 21 22 24 24 25 3 3 3 27 27 28 16 16 16 30 30 31 33 33 34 25 25 36 5 5 39 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 40 42 42 7 8 24 8 24 24 9 40 40 11 18 18 11 13 13 16 22 22 19 34 34 21 22 27 22 27 27 25 31 31 27 28 36 28 36 36 30 31 33 31 33 33 34 41 41 36 37 37 39 41 41 97.4221 103.344 104.4249 104.1423 105.8168 110.6669 112.5369 108.7747 114.3898 104.2106 105.0277 105.2415 104.3908 102.9902 100.5115 103.3826 105.6807 122.9482 103.9406 101.8677 99.6256 104.675 106.3513 101.7108 127.5537 120.3071 86.5324 106.2749 111.6726 96.9028 104.175 106.3314 99.3945 111.0508 96.1951 143.5476 104.0147 99.4856 95.1912 111.3892 102.1747 117.9511 105.7252 111.6883 106.5991 105.178 109.4067 108.0504 93.6582 102.6505 103.9525 102.2905 105.3794 104.4669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 12 4 4 10 14 10 17 14 4 23 20 23 29 17 26 1 1 32 12 4 4 10 14 10 17 14 4 23 20 23 29 17 26 1 1 32 3 5 7 11 16 18 19 22 24 25 27 31 33 34 36 37 40 41 3 5 7 11 16 18 19 22 24 25 27 31 33 34 36 37 40 41 26 38 6 12 29 17 20 20 23 35 26 29 32 32 35 35 6 38 26 38 6 12 29 17 20 20 23 35 26 29 32 32 35 35 6 38 4 9 2 14 1 1 3 1 1 2 2 2 3 1 4 3 14 1 4 9 2 14 1 1 3 1 1 2 2 2 3 1 4 3 14 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.1712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.3016 177.5629 173.0538 175.0875 178.6785 173.0029 173.4375 174.9843 171.5934 184.6564 177.8756 179.2588 180.682 171.228 172.992 176.8533 180.1829 170.1382 179.1491 183.1938 184.6496 175.6595 179.4188 174.9588 186.5819 183.0812 180.8804 173.0379 174.725 179.4833 180.9236 174.9107 182.4956 179.6429 179.934 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 37 37 42 42 40 40 42 42 5 5 8 8 24 24 5 5 7 7 8 8 7 7 8 8 24 24 2 2 18 18 2 2 11 11 11 11 11 13 13 13 15 15 15 16 16 16 15 15 15 22 22 22 18 18 18 34 34 34 18 18 19 19 19 19 19 21 21 21 22 22 22 24 24 24 25 25 25 24 24 31 31 3 3 27 27 28 28 16 16 30 30 31 31 33 33 34 34 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 6 6 6 6 35 35 35 35 6 6 6 6 6 6 23 23 23 23 23 23 38 38 38 38 38 38 12 12 12 12 17 17 17 17 26 26 26 26 26 26 20 20 20 20 20 20 29 29 29 29 29 29 20 20 20 20 20 20 32 32 32 32 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 7 9 7 9 25 36 25 36 9 40 9 40 9 40 25 31 25 31 25 31 39 41 39 41 39 41 3 13 3 13 19 34 19 34 27 28 36 27 28 36 19 21 27 19 21 27 30 31 33 30 31 33 21 22 27 21 22 27 33 41 33 41 3 28 36 3 28 36 3 28 36 16 30 33 16 30 33 36 37 36 37 25 37 25 37 25 37 34 41 34 41 34 41 5 39 5 39 51.0228 -58.157 156.4187 47.2389 -64.4207 31.2585 -170.5784 -74.8992 -29.2217 -138.6271 -143.6908 106.9038 88.1248 -21.2807 100.1249 -3.0963 -12.7 -115.9213 -139.1494 117.6294 10.3861 118.9049 128.9786 -122.5025 -105.2408 3.2781 141.0175 -99.9211 36.0824 155.1438 -172.2839 -65.4831 -64.8179 41.9828 11.8792 -94.059 163.7504 -121.7014 132.3604 30.1698 -135.3648 65.2274 -48.5476 -29.7141 170.8781 57.1031 -116.2306 -3.3664 111.6992 140.1319 -107.0038 8.0618 -54.9401 152.5863 58.1504 -163.6432 43.8831 -50.5528 -131.8004 -14.8222 -22.3799 94.5983 -45.5971 56.2487 152.7098 84.4394 -173.7147 -77.2537 -165.784 -63.9382 32.5228 126.7056 -116.9217 3.6389 19.4635 135.8363 -103.6032 -51.4091 53.1315 56.5973 161.1379 93.5981 -8.7128 -114.1831 143.506 -9.4969 -111.8078 8.5963 -106.9643 -122.3658 122.0736 122.4715 6.911 -6.3218 101.1152 -120.3506 -12.9136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1288.9068151304 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= 1.29D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 38 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00141 0.00191 0.00225 0.00269 0.00326 0.00351 0.00363 0.00381 0.00414 0.00426 0.00488 0.00522 0.00551 0.00651 0.00718 0.00776 0.00847 0.00929 0.01066 0.01191 0.01260 0.01370 0.01393 0.01658 0.01826 0.01966 0.02419 0.02499 0.02690 0.02983 0.03094 0.03200 0.03357 0.03608 0.03691 0.03771 0.03911 0.04107 0.04316 0.04425 0.04628 0.04747 0.04841 0.04965 0.05007 0.05057 0.05237 0.05332 0.05406 0.05486 0.05594 0.05641 0.05758 0.05812 0.06026 0.06062 0.06203 0.06225 0.06327 0.06430 0.06508 0.06590 0.06627 0.06741 0.06867 0.06975 0.07044 0.07135 0.07207 0.07379 0.07433 0.07558 0.07719 0.07846 0.07927 0.08241 0.08324 0.08697 0.08849 0.08990 0.09187 0.09835 0.09916 0.10213 0.10473 0.11291 0.12048 0.13141 0.14946 0.21096 0.28250 0.43907 0.45151 0.46211 0.46898 0.47675 0.48198 0.48321 0.49244 0.49419 0.49705 0.50191 0.50506 0.50825 0.50976 0.51123 0.51553 0.52967 0.54099 0.54290 0.54660 0.54916 0.54931 0.54966 0.55007 0.55079 0.57835 0.63341 0.70067 -7.47939662e-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 A88 A89 A90 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 3.41554 1.86159 1.82348 1.82381 1.86187 3.32300 1.87512 3.37858 1.82417 3.41193 3.23814 1.85831 1.82527 3.35997 1.85526 3.43946 3.37956 1.82418 1.83838 1.85397 3.32957 3.45470 1.85404 1.84388 3.39120 3.49905 1.82335 1.86724 3.39982 1.85283 1.85560 3.25688 3.43761 1.85833 1.83132 3.42631 1.82418 1.87352 3.42365 1.85188 1.85834 3.31705 1.85356 1.85493 1.84345 1.86334 1.65557 1.95404 1.83762 1.78433 1.85219 1.96739 2.00177 1.81040 2.03469 1.81890 1.89533 1.89203 1.83367 1.89030 1.81058 1.77408 1.85638 2.14260 1.80649 1.76851 1.75149 1.83960 1.80336 1.74937 2.17278 2.20224 1.39456 1.85992 2.02487 1.62835 1.81907 1.88384 1.70238 1.96991 1.71090 2.36799 1.82074 1.72242 1.80750 2.02946 1.70603 2.00790 1.85001 1.99727 1.82497 1.84679 2.02702 1.93569 1.60641 1.80468 1.82859 1.79964 1.80829 1.82683 3.01196 3.04443 3.07814 2.99154 2.97887 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0.00053 -0.00010 -0.00017 3.41561 1.86159 1.82348 1.82381 1.86188 3.32311 1.87512 3.37858 1.82417 3.41204 3.23818 1.85832 1.82526 3.35998 1.85526 3.43963 3.37955 1.82419 1.83835 1.85396 3.32952 3.45459 1.85402 1.84388 3.39120 3.49907 1.82335 1.86725 3.39975 1.85282 1.85560 3.25669 3.43756 1.85832 1.83134 3.42580 1.82418 1.87353 3.42370 1.85186 1.85835 3.31706 1.85359 1.85492 1.84343 1.86334 1.65563 1.95375 1.83761 1.78445 1.85220 1.96731 2.00164 1.81064 2.03456 1.81889 1.89520 1.89216 1.83362 1.89025 1.81089 1.77416 1.85632 2.14273 1.80653 1.76852 1.75153 1.83964 1.80327 1.74944 2.17304 2.20189 1.39468 1.85990 2.02514 1.62823 1.81906 1.88385 1.70247 1.96989 1.71069 2.36805 1.82073 1.72240 1.80771 2.02962 1.70611 2.00749 1.85002 1.99752 1.82487 1.84685 2.02757 1.93597 1.60653 1.80497 1.82859 1.79965 1.80810 1.82686 3.01213 3.04443 3.07791 2.99152 2.97870 3.14406 3.06693 3.01226 3.06671 2.96923 3.28563 3.07248 3.09131 3.12510 3.12257 2.97745 3.05313 3.13485 2.90153 3.08461 3.17357 3.17036 3.07155 3.09120 3.03299 3.29942 3.18504 3.17373 2.99350 2.99216 3.16777 3.10748 2.97665 3.26758 3.08256 3.15953 0.98049 -0.96807 2.96642 1.01786 -1.21215 0.42015 -3.08377 -1.45147 -0.44502 -2.44103 -2.43924 1.84793 1.59433 -0.40169 1.66021 -0.11787 -0.24158 -2.01966 -2.45270 2.05240 0.07487 1.96119 2.17809 -2.21877 -1.82256 0.06376 2.45596 -1.78169 0.49598 2.54152 -3.02482 -1.19911 -1.09037 0.73533 0.39579 -1.46981 2.81876 -1.92334 2.49425 0.49964 -2.02953 1.32681 -0.70912 -0.19551 -3.12236 1.12490 -2.17410 -0.22357 1.66794 2.31601 -2.01664 -0.12513 -1.01831 2.46057 0.96474 -2.86002 0.61886 -0.87697 -2.40702 -0.19917 -0.51325 1.69460 -0.91625 0.92633 2.75004 1.25984 3.10241 -1.35706 -3.12903 -1.28645 0.53726 2.17832 -2.01804 0.14140 0.31918 2.40601 -1.71773 -0.77742 1.05433 1.12476 2.95651 1.73968 -0.06985 -2.13394 2.33971 -0.27905 -2.08859 0.37902 -1.76002 -2.05253 2.09162 2.21721 0.07817 -0.06913 1.81047 -2.17938 -0.29978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.001579 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.683322e-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 2 3 3 4 4 4 4 5 6 6 6 10 10 11 12 14 14 14 16 17 17 17 19 20 20 20 23 23 23 25 26 26 26 29 29 29 32 32 32 35 35 38 38 37 40 42 10 12 26 5 7 8 24 38 7 9 40 11 18 12 13 15 16 22 29 18 19 34 20 21 22 27 24 25 31 35 27 28 36 30 31 33 33 34 41 36 37 39 41 1.8074 0.9851 0.9649 0.9651 0.9853 1.7585 0.9923 1.7879 0.9653 1.8055 1.7135 0.9834 0.9659 1.778 0.9818 1.8201 1.7884 0.9653 0.9728 0.9811 1.7619 1.8281 0.9811 0.9757 1.7945 1.8516 0.9649 0.9881 1.7991 0.9805 0.9819 1.7235 1.8191 0.9834 0.9691 1.8131 0.9653 0.9914 1.8117 0.98 0.9834 1.7553 0.9809 0.9816 0.9755 0.986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 40 5 5 5 7 7 8 7 7 9 2 2 11 3 3 11 15 15 16 18 18 19 19 19 19 21 21 22 24 24 25 3 3 3 27 27 28 16 16 16 30 30 31 33 33 34 25 25 36 5 5 39 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 40 42 42 7 8 24 8 24 24 9 40 40 11 18 18 11 13 13 16 22 22 19 34 34 21 22 27 22 27 27 25 31 31 27 28 36 28 36 36 30 31 33 31 33 33 34 41 41 36 37 37 39 41 41 94.8574 111.9585 105.2876 102.2348 106.1227 112.7234 114.6928 103.7282 116.5793 104.2151 108.5946 108.4054 105.0614 108.3061 103.7387 101.6473 106.3629 122.7617 103.5043 101.3281 100.3531 105.4013 103.3251 100.2316 124.4913 126.179 79.9026 106.5657 116.0166 93.2978 104.2251 107.9361 97.5392 112.8676 98.0272 135.6761 104.3205 98.6875 103.5622 116.2796 97.7484 115.0441 105.9979 114.4354 104.5631 105.8131 116.1395 110.9067 92.0404 103.4008 104.7706 103.1116 103.6076 104.6699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 12 4 4 10 14 10 17 14 4 23 20 23 29 17 26 1 1 32 12 4 4 10 14 10 17 14 4 23 20 23 29 17 26 1 1 3 5 7 11 16 18 19 22 24 25 27 31 33 34 36 37 40 41 3 5 7 11 16 18 19 22 24 25 27 31 33 34 36 37 40 26 38 6 12 29 17 20 20 23 35 26 29 32 32 35 35 6 38 26 38 6 12 29 17 20 20 23 35 26 29 32 32 35 35 6 4 9 2 14 1 1 3 1 1 2 2 2 3 1 4 3 14 1 4 9 2 14 1 1 3 1 1 2 2 2 3 1 4 3 14 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.5726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.4332 176.3645 171.4024 170.6768 180.1519 175.7357 172.5852 175.719 170.1258 188.2484 176.0386 177.1378 179.0586 178.9174 170.5852 174.9334 179.6199 166.2475 176.7264 181.8377 181.632 175.971 177.1411 173.7823 189.0533 182.489 181.8491 171.5245 171.4469 181.4873 178.0424 170.5357 187.2156 176.6218 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 37 37 42 42 40 40 42 42 5 5 8 8 24 24 5 5 7 7 8 8 7 7 8 8 24 24 2 2 18 18 2 2 11 11 11 11 11 13 13 13 15 15 15 16 16 16 15 15 15 22 22 22 18 18 18 34 34 34 18 18 19 19 19 19 19 21 21 21 22 22 22 24 24 24 25 25 25 24 24 31 31 3 3 27 27 28 28 16 16 30 30 31 31 33 33 34 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 6 6 6 6 35 35 35 35 6 6 6 6 6 6 23 23 23 23 23 23 38 38 38 38 38 38 12 12 12 12 17 17 17 17 26 26 26 26 26 26 20 20 20 20 20 20 29 29 29 29 29 29 20 20 20 20 20 20 32 32 32 32 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 7 9 7 9 25 36 25 36 9 40 9 40 9 40 25 31 25 31 25 31 39 41 39 41 39 41 3 13 3 13 19 34 19 34 27 28 36 27 28 36 19 21 27 19 21 27 30 31 33 30 31 33 21 22 27 21 22 27 33 41 33 41 3 28 36 3 28 36 3 28 36 16 30 33 16 30 33 36 37 36 37 25 37 25 37 25 37 34 41 34 41 34 41 5 39 5 56.1885 -55.4568 169.9907 58.3454 -69.452 24.0607 -176.6881 -83.1755 -25.5122 -139.8708 -139.7734 105.868 91.3328 -23.0258 95.1196 -6.7526 -13.8332 -115.7055 -140.5257 117.6021 4.2909 112.37 124.8036 -127.1173 -104.4056 3.6735 140.7484 -102.0581 28.4489 145.6424 -173.3342 -68.7272 -62.4972 42.1098 22.6618 -84.235 161.4915 -110.2074 142.8958 28.6223 -116.2784 76.0007 -40.6345 -11.2007 -178.9216 64.4433 -124.5733 -12.8185 95.5691 132.693 -115.5523 -7.1647 -58.3285 140.9759 55.2698 -163.8575 35.4469 -50.2592 -137.8706 -11.4207 -29.3672 97.0828 -52.4912 53.0945 157.5745 72.1653 177.751 -77.769 -179.2935 -73.7078 30.7722 124.8178 -115.6257 8.0854 18.2975 137.854 -98.4349 -44.5311 60.4181 64.4536 169.4028 99.6799 -3.9798 -122.263 134.0773 -15.9888 -119.6485 21.6897 -100.8303 -117.6188 119.8612 127.0216 4.5015 -3.9954 103.7018 -124.8638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0455122604 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:2.0025,2.6865,-3.0209;-.0692,-4.9057,.6557;.804,-1.7183,-.9024;-1.7827,.7849,-2.2993;-1.971,-.0945,-1.8709;.6257,.3889,-3.5506;-.2548,.5349,-3.1424;-2.5153,.9449,-2.9029;1.038,-.2771,-2.9911;.6891,-4.3243,.7662;.6786,-3.7568,-.0305;.5289,-2.558,-1.3332;1.0336,-2.6082,-2.1514;.9086,2.0812,2.9461;1.323,2.5344,2.204;-.0182,1.9414,2.6505;-.1867,-2.5038,2.6659;.1252,-3.1576,2.0064;.5165,-1.8346,2.7005;1.7635,-.4325,2.5323;2.7194,-.4822,2.6337;1.5077,.4939,2.7666;-1.3318,2.7365,-.3838;-1.5545,2.0607,-1.0548;-.3492,2.7722,-.3948;.9523,-.2127,-.0344;1.3031,-.3615,.8761;.0067,-.0759,.0991;-1.6035,1.5787,1.9715;-2.3038,2.0295,2.4543;-1.5582,2.0254,1.0816;-2.2267,-1.1065,1.4872;-2.0189,-.1677,1.6568;-1.4906,-1.6114,1.8989;1.4079,2.5833,-.3527;1.3638,1.6186,-.2308;1.6585,2.6916,-1.2962;-2.1762,-1.5729,-1.1674;-1.3158,-1.9972,-1.323;1.5164,1.8609,-3.245;-2.1938,-1.4,-.1944;2.9306,2.4367,-3.0615; 0.000000 8.686197 0.000000 5.032598 3.653639 0.000000 4.297017 6.637007 3.861118 0.000000 4.984484 5.757354 3.357856 0.996161 0.000000 2.730396 6.797593 3.388952 2.742761 3.130136 0.000000 3.120844 6.637720 3.349009 1.762865 2.226694 0.981434 0.000000 4.843282 7.271571 4.702400 0.962640 1.562613 3.254916 2.309809 0.000000 3.116741 5.995673 2.548449 3.092314 3.215894 0.962554 1.534125 3.758560 0.000000 8.075773 0.961929 3.096499 6.450613 5.649875 6.391573 6.307117 7.175988 5.533394 0.000000 7.225746 1.532940 2.220653 5.641994 4.880525 5.438772 5.382736 6.368489 4.582845 0.978201 0.000000 5.703066 3.134419 0.983058 4.177535 3.550693 3.689228 3.667926 4.899157 2.865382 2.748214 1.776632 0.000000 5.452361 3.791373 1.550747 4.412068 3.927463 3.332613 3.538505 5.077803 2.477689 3.402399 2.437983 0.962721 0.000000 6.096567 7.417422 5.409028 6.036370 6.019065 6.719395 6.388641 6.872062 6.389689 6.769769 6.557061 6.322858 6.927516 0.000000 5.271067 7.725967 5.291921 5.743332 5.862285 6.180945 5.922140 6.583279 5.913913 7.036386 6.707294 6.251011 6.745346 0.963290 0.000000 6.066574 7.131917 5.166456 5.380728 5.329352 6.424816 5.965966 6.170071 6.153435 6.580980 6.335832 6.034397 6.698037 0.982711 1.532895 0.000000 8.004437 3.134270 3.785571 6.165695 5.437902 6.904451 6.555501 6.951811 6.201524 2.773032 3.096618 4.062919 4.970555 4.722304 5.279797 4.448416 0.000000 7.934165 2.217663 3.315554 6.141842 5.367483 6.611155 6.347362 6.921287 5.839930 1.793618 2.194107 3.416873 4.291203 5.379717 5.820031 5.141507 0.979615 0.000000 7.442025 3.735745 3.616207 6.094789 5.487575 6.635660 6.352142 6.950989 5.923868 3.157477 3.343585 4.098078 4.940384 3.943047 4.470547 3.814010 0.971281 1.544384 0.000000 6.373651 5.185556 3.790898 6.115750 5.783535 6.242631 6.100187 7.053197 5.572992 4.406734 4.335442 4.580841 5.215712 2.687159 3.017391 2.970492 2.848057 3.222840 1.884001 0.000000 6.521444 5.590704 4.207181 6.797740 6.514739 6.586896 6.576034 7.751991 5.874278 4.729790 4.688896 4.984303 5.500795 3.154046 3.351880 3.656330 3.540234 3.779007 2.585840 0.962550 0.000000 6.208714 6.008167 4.341723 6.047783 5.827069 6.379338 6.166485 6.966525 5.828065 5.280752 5.155556 5.203915 5.833947 1.706094 2.124770 2.106457 3.444884 3.977746 2.531585 0.989205 1.561636 0.000000 4.251347 7.815192 4.967465 2.771528 3.261102 4.401280 3.690114 3.310064 4.636300 7.433775 6.806572 5.691703 6.106172 4.066573 3.712855 3.400758 6.170316 6.525056 5.815892 5.303537 5.989834 4.797686 0.000000 4.112043 7.325373 4.457126 1.796841 2.341888 3.711700 2.894008 2.363019 3.991855 7.008336 6.314935 5.074455 5.449668 4.698289 4.373044 4.012954 6.045534 6.278713 5.793480 5.485630 6.191706 5.141512 0.978024 0.000000 3.526202 7.754397 4.663869 3.103451 3.609291 4.072978 3.544543 3.784388 4.238251 7.265341 6.619389 5.482922 5.826317 3.636079 3.099411 3.173933 6.101632 6.415033 5.617205 4.827166 5.401795 4.316665 0.983290 1.547382 0.000000 4.292788 4.852124 1.744179 3.688553 3.454344 3.582216 3.417051 4.646834 2.958661 4.196999 3.554617 2.714144 3.197932 3.761253 3.562929 3.576398 3.719860 3.677050 3.209369 2.700766 3.211515 2.941666 3.746621 3.534591 3.276187 0.000000 4.996609 4.751972 2.291924 4.573771 4.282152 4.540605 4.402172 5.528810 3.877160 4.011555 3.569315 3.210136 3.779694 3.226018 3.185917 3.193361 3.164187 3.237737 2.473346 1.720492 2.260480 2.085117 4.257641 4.214327 3.763640 0.986961 0.000000 4.620415 4.862305 2.082290 3.113716 2.791508 3.730808 3.308902 4.051504 3.263884 4.354217 3.743945 2.912885 3.540016 3.684009 3.602368 3.252703 3.538432 3.626099 3.181278 3.022286 3.734730 3.113466 3.151900 2.886791 2.912401 0.964688 1.538136 0.000000 6.257337 6.792119 4.992543 4.347652 4.206992 6.072729 5.390800 4.999299 5.920180 6.446259 6.138724 5.707961 6.440757 2.740985 3.087377 1.762402 4.376858 5.042093 4.083753 3.961926 4.834700 3.389583 2.638505 3.064789 2.932043 3.710114 3.662340 2.972654 0.000000 6.996681 7.505011 5.913683 4.941466 4.830133 6.879842 6.144593 5.470070 6.792657 7.223407 6.967809 6.588997 7.338918 3.250156 3.670262 2.295696 5.007788 5.745163 4.790198 4.755062 5.619049 4.121077 3.082165 3.588378 3.534038 4.671526 4.606199 3.913881 0.962643 0.000000 5.472309 7.102017 4.850950 3.608332 3.658135 5.376311 4.665095 4.237936 5.350569 6.743045 6.298760 5.585285 6.216166 3.092665 3.133719 2.200104 4.990508 5.527484 4.671774 4.379526 5.195763 3.819069 1.644495 2.136682 2.049175 3.543655 3.731858 2.798232 0.996730 1.562128 0.000000 7.252279 4.447436 3.907573 4.255857 3.516606 5.979242 5.293011 4.854386 5.603646 4.401766 4.215215 4.201753 5.111214 4.703096 5.135164 3.939578 2.739206 3.163536 3.086584 4.179485 5.115460 4.259547 4.366946 4.116378 4.702205 3.635882 3.658887 2.824360 2.798785 3.282656 3.228043 0.000000 6.796984 5.220326 4.113679 4.076059 3.528813 5.866893 5.161240 4.719711 5.564109 5.040183 4.796362 4.598371 5.456808 3.910211 4.332326 3.072245 3.135709 3.695808 3.208752 3.891461 4.848208 3.755872 3.615349 3.540358 3.954716 3.419067 3.417979 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2.345191 1.811718 2.379300 2.273440 0.979971 0.000000 7.322465 3.834873 3.629103 4.891907 4.184903 6.046792 5.546416 5.629266 5.492320 3.620855 3.610269 4.012075 4.956850 4.521643 4.847558 3.924115 1.794548 2.234853 2.189641 3.482904 4.378527 3.750585 4.898650 4.720876 4.974551 3.157929 3.016536 2.473057 3.205753 3.808496 3.712686 0.983392 1.566083 0.000000 2.775635 7.544095 4.265069 4.204015 4.585904 3.829345 3.759341 5.039685 3.793625 6.836420 6.237591 5.200662 5.423752 2.894147 1.973460 3.090460 5.892474 6.091709 5.202350 4.005389 4.343007 3.476806 2.791257 3.131502 1.819102 2.785897 3.075591 3.118587 3.886194 4.680235 3.361513 5.214672 4.628479 5.303815 0.000000 3.085122 6.570154 3.307779 3.826638 4.025457 3.412130 3.339435 4.742736 3.173352 5.863960 5.256868 4.258724 4.537901 2.958102 2.212754 3.054833 5.066067 5.187318 4.418004 3.403559 3.810281 3.069320 2.936923 3.047448 2.097207 1.813123 2.189312 2.247362 3.689914 4.588192 3.267175 4.512781 4.056631 4.531173 0.980861 0.000000 1.807425 7.947903 4.448220 4.205745 4.713135 3.339504 3.435902 4.969959 3.451358 7.240190 6.551836 5.317480 5.373305 3.851140 2.906875 4.067047 6.618276 6.707924 5.952091 4.779409 5.023083 4.345321 3.193008 3.377614 2.258386 3.257132 3.693933 3.683090 4.747498 5.527327 4.117943 5.909447 5.396038 6.031120 0.981585 1.554518 0.000000 6.322430 4.261440 2.953534 2.701863 1.713549 4.126900 3.466493 3.163836 3.812067 4.288713 3.641564 2.855398 3.550837 6.297431 6.132053 5.695580 4.517563 4.256902 4.822455 5.649897 6.412006 5.864137 4.529803 3.757706 4.794081 3.475964 4.162559 2.828643 4.638704 5.275987 4.416555 2.741236 3.288641 3.230459 5.480371 4.706644 5.761732 0.000000 6.030980 3.693426 2.140330 3.045030 2.155519 3.729040 3.274887 3.619080 3.232614 3.622412 2.853354 1.897254 2.594165 6.301447 6.085681 5.829364 4.306368 3.875033 4.552143 5.331343 5.994833 5.664446 4.893975 4.140273 4.971555 3.076587 3.767221 2.671090 5.050413 5.795610 4.845270 3.141055 3.711940 3.364662 5.336016 4.478768 5.553908 0.975511 0.000000 0.985109 7.953744 4.291227 3.747883 4.337900 1.778022 2.289859 4.314037 2.275695 7.343272 6.476958 4.874223 4.612632 5.805431 4.919474 5.878622 7.475739 7.308988 6.977256 6.157753 6.389221 5.979747 4.145409 3.830834 3.520781 3.918363 4.664768 4.354688 6.135816 6.938107 5.395789 6.614107 6.345262 6.815354 2.959673 2.972461 2.130437 5.518550 5.188382 0.000000 6.500657 4.104423 3.022838 3.077015 2.168769 4.614957 3.949731 3.657301 4.241288 4.076805 3.584905 3.133863 3.971511 5.614336 5.573776 4.961863 3.749203 3.654099 4.071738 4.985374 5.815254 5.170594 4.263235 3.654587 4.531297 3.160215 3.684905 2.357666 3.859726 4.485779 3.800431 1.755306 2.357349 2.297848 5.227291 4.450083 5.668684 0.986039 1.552769 5.791901 0.000000 0.964945 8.893439 5.262075 5.254875 5.830923 3.199719 3.824785 5.834280 3.486027 8.177275 7.370135 5.904841 5.562328 6.068494 5.126147 6.372864 8.253475 8.112738 7.619489 6.490338 6.513903 6.271015 5.159996 5.069953 4.368981 4.754242 5.283245 5.367427 7.007582 7.807307 6.330908 7.745879 7.408075 7.828047 3.292140 3.545600 2.345684 6.921134 6.517126 1.550105 7.110730 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:-4.0482,-.7316,-1.8026;4.4021,-2.2538,-.485;.8097,-1.7155,-1.0155;-1.7816,-1.6446,1.9116;-.8085,-1.8264,1.9799;-2.3154,-2.5454,-.6525;-2.1648,-2.2439,.2713;-2.1976,-2.1387,2.6289;-1.4525,-2.4517,-1.0763;3.878,-1.7784,-1.1413;2.9742,-2.1547,-1.0673;1.2494,-2.5858,-.8738;.8001,-3.2148,-1.4521;-.4429,3.4864,-.7012;-1.1898,2.9186,-.9584;-.2707,3.2305,.2301;3.567,.8502,-.2272;3.678,-.0596,-.5772;2.949,1.2904,-.8407;1.6026,2.0708,-1.8439;1.6354,2.1944,-2.8003;.8999,2.6775,-1.5054;-2.3574,1.0697,1.6887;-2.1568,.1192,1.8218;-2.4256,1.1678,.7141;.1817,-.0826,-.8382;.7511,.5945,-1.2676;.353,.0261,.1094;-.041,2.4587,1.8714;-.0551,3.0554,2.63;-.8948,1.9559,1.9033;1.9024,.4579,1.9613;1.2425,1.1822,1.9458;2.4953,.619,1.1935;-2.2471,1.2578,-1.094;-1.426,.7216,-1.0747;-2.9392,.6438,-1.4218;.8839,-2.0867,1.9137;1.0239,-2.4008,1.0009;-3.4508,-1.4242,-1.4368;1.2594,-1.175,1.9245;-4.0921,-.9081,-2.7503; 0.3516088 0.2780418 0.2309550 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= 489 489 489 489 489 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= 1.34D-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= 485 485 485 485 485 MxSgAt= 42 MxSgA2= 42. 1 -4.75966859e-01 -1.43342579e+00 -1.76916107e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 -0.000886189 0.002592049 -0.000135087 -0.002352680 -0.002914975 -0.000103719 0.000573652 0.002489055 0.000901804 0.001461500 0.001236769 0.000815360 -0.000451007 -0.000151217 -0.000338985 0.001026590 0.001086904 -0.002688050 -0.002834052 0.000537563 0.001403598 -0.002008907 0.000748706 -0.001743285 0.001468069 -0.003132318 0.001813700 0.001858714 -0.000368231 0.002644943 0.000010227 0.002148843 -0.003237231 -0.002133214 -0.001308107 0.000255044 0.001279233 -0.000634091 -0.002295674 0.000494662 -0.000188588 0.002485040 0.001792741 0.002244083 -0.002748541 -0.002550728 -0.000395721 -0.000693427 -0.002162183 -0.000776571 0.001850173 0.000998576 -0.001641790 -0.001166296 0.003011441 0.002995152 0.000096899 -0.001547361 -0.002203662 0.000485249 0.002527513 -0.000688065 0.000782372 0.000184042 0.000589830 0.000636763 -0.000947512 0.002371280 0.000286555 -0.000545763 -0.001670521 -0.002569985 0.001450289 0.000467924 -0.000127251 0.001408847 0.000983360 -0.001143707 0.000253304 -0.000371266 0.000554460 -0.003558494 0.000627447 0.000063537 0.001137206 -0.002296390 0.000440565 -0.002234363 0.001057151 0.001606186 -0.000373125 0.000259319 0.000225277 -0.002017857 -0.000734982 -0.000865004 0.000472734 0.003106045 0.000885868 0.000892126 -0.001064455 0.001111019 0.000462741 0.002916385 0.002467010 -0.000168425 -0.003705179 0.000828924 0.000296362 0.000347464 -0.001024275 -0.001831632 -0.000454508 -0.000678850 0.003356236 -0.001992107 -0.000599229 -0.001234120 -0.001789066 -0.000960667 -0.000215114 -0.000386262 0.001257514 0.003635918 0.000062745 -0.000778595 0.003705179 0.001631089 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74214766450 -1070.74214832749 -0.000000662993 -1070.74214831705 0.000000010444 -1070.74214834169 -0.000000024637 -1070.74214834178 -0.000000000093 -1070.74214834182 -0.000000000040 -1070.74214834 6 1.067076025599e+03 -5.113780364691e+03 1.683672196981e+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) PT44247S Tue Nov 5 02:51:08 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 -0.763763 0.306529 0.397905 -0.794211 0.467172 -0.659526 0.379427 0.332623 0.294295 -0.719603 0.411291 -0.744040 0.335663 -0.690107 0.321281 0.387969 -0.770446 0.398738 0.374032 -0.817721 0.341358 0.438880 -0.846337 0.420867 0.421048 -0.736334 0.482348 0.334241 -0.789638 0.332718 0.465604 -0.834581 0.394885 0.416077 -0.850894 0.358252 0.466226 -0.845516 0.394723 0.423205 0.446919 0.318441 -0.00000 -19.13318 -19.13097 -19.12983 -19.12856 -19.12795 -19.12333 -19.12326 -19.12225 -19.11929 -19.11501 -19.11405 -19.11230 -19.11199 -19.11051 -1.03347 -1.02406 -1.02338 -1.01908 -1.01625 -1.01473 -1.00918 -1.00770 -1.00583 -1.00199 -0.99847 -0.99498 -0.98930 -0.98719 -0.54915 -0.54207 -0.53832 -0.53732 -0.53660 -0.53309 -0.53014 -0.52897 -0.52802 -0.52611 -0.52414 -0.52239 -0.52010 -0.51736 -0.44191 -0.43316 -0.43128 -0.43028 -0.41606 -0.40893 -0.40523 -0.39924 -0.39444 -0.38786 -0.38388 -0.38187 -0.37674 -0.36752 -0.33401 -0.33074 -0.32929 -0.32855 -0.32667 -0.32291 -0.32281 -0.32082 -0.31907 -0.31772 -0.31683 -0.31528 -0.31441 -0.31095 -0.00388 0.02950 0.03013 0.04085 0.05935 0.06100 0.07264 0.08090 0.08498 0.09638 0.10147 0.10913 0.11079 0.11484 0.12024 0.12638 0.12876 0.13255 0.14127 0.14364 0.15299 0.15711 0.16072 0.16248 0.16959 0.17048 0.17398 0.17913 0.18073 0.18422 0.18726 0.19394 0.19528 0.20385 0.20636 0.21068 0.21752 0.22120 0.22254 0.22592 0.23034 0.23348 0.24182 0.24281 0.24744 0.25296 0.25616 0.25986 0.26071 0.26499 0.26950 0.27163 0.27382 0.27611 0.27742 0.28550 0.28800 0.28814 0.29427 0.29802 0.30107 0.30272 0.30925 0.31784 0.32431 0.33517 0.33614 0.34610 0.36355 0.37562 0.38683 0.40187 0.40887 0.41816 0.44635 0.44931 0.46548 0.46969 0.48032 0.48714 0.50262 0.50860 0.51411 0.51756 0.52753 0.53326 0.53875 0.54845 0.54970 0.56036 0.56874 0.57554 0.58052 0.58099 0.58911 0.60048 0.60348 0.61173 0.62065 0.62578 0.63551 0.64414 0.64531 0.65275 0.66033 0.67277 0.67548 0.68233 0.68870 0.70764 0.70797 0.75560 0.92342 0.93873 0.95186 0.96465 0.97164 0.97904 0.98747 0.99592 0.99944 1.00873 1.01432 1.01562 1.01963 1.03166 1.03561 1.03698 1.04404 1.05563 1.05846 1.06183 1.06964 1.07345 1.07924 1.08800 1.08999 1.10033 1.10246 1.10689 1.11388 1.12024 1.12107 1.12859 1.13885 1.14610 1.14854 1.15910 1.16588 1.17018 1.17690 1.19159 1.21575 1.22918 1.23817 1.25339 1.25779 1.26539 1.27067 1.28223 1.28874 1.29173 1.29907 1.31428 1.31963 1.32503 1.33192 1.33820 1.34413 1.35250 1.35489 1.36400 1.36970 1.37879 1.38729 1.39795 1.40355 1.41285 1.42276 1.43270 1.43785 1.45349 1.45716 1.46571 1.47910 1.48206 1.49005 1.50184 1.50758 1.51893 1.52659 1.53697 1.55237 1.55764 1.57007 1.58831 1.59658 1.60339 1.60784 1.61383 1.63092 1.63801 1.64594 1.65306 1.67585 1.67811 1.69445 1.70277 1.71803 1.72960 1.73080 1.74168 1.76007 1.76836 1.77321 1.78334 1.79233 1.81257 1.82095 1.83000 1.84111 1.85691 1.86702 1.87925 2.02526 2.03026 2.03456 2.04031 2.04374 2.05147 2.11790 2.16819 2.21028 2.23343 2.24638 2.26247 2.28874 2.29254 2.31892 2.32397 2.33403 2.34050 2.34850 2.37133 2.38174 2.40410 2.41323 2.42524 2.45149 2.46437 2.48550 2.52944 2.55905 2.58673 2.59510 2.59692 2.61052 2.61569 2.64479 2.67119 2.69824 2.69985 2.71153 2.71938 2.73197 2.73500 2.74708 2.75550 2.76732 2.77012 2.78183 2.80564 2.81663 2.82054 2.83808 2.84856 2.86002 2.86740 2.89897 2.92611 3.06693 3.07271 3.07526 3.07849 3.08231 3.08949 3.09708 3.09846 3.10068 3.10668 3.11121 3.11748 3.12761 3.12887 3.13150 3.13962 3.14413 3.14529 3.14906 3.15739 3.16082 3.16487 3.17426 3.17678 3.17850 3.18595 3.19701 3.21037 3.28967 3.30285 3.30828 3.31062 3.31872 3.32375 3.33126 3.33491 3.34066 3.35199 3.36404 3.37622 3.39269 3.40188 3.68569 3.68968 3.70360 3.70794 3.71844 3.72673 3.73084 3.74050 3.75275 3.75678 3.76309 3.77298 3.79770 3.80590 3.90400 3.90452 3.91035 3.92319 3.93016 3.93175 3.93911 3.94044 3.94599 3.95515 3.96692 3.97133 4.00074 4.01648 5.00617 5.00963 5.01777 5.03363 5.03825 5.03932 5.04509 5.04749 5.05600 5.06237 5.07851 5.09005 5.10051 5.24848 5.36556 5.38030 5.40473 5.41742 5.42384 5.43120 5.43528 5.45165 5.46728 5.47144 5.48692 5.50526 5.52995 5.54058 5.64860 5.65601 5.66134 5.66567 5.67559 5.67961 5.69198 5.70327 5.71006 5.73954 5.75823 5.76538 5.77253 5.78573 49.87288 49.88231 49.89337 49.91180 49.91238 49.92417 49.92588 49.93131 49.93926 49.94789 49.95514 49.95983 49.96349 49.98652 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 -0.754840 0.309562 0.389033 -0.770617 0.435004 -0.662378 0.375694 0.337248 0.296288 -0.727715 0.410416 -0.735102 0.339690 -0.684149 0.347032 0.353590 -0.784620 0.403130 0.387986 -0.796525 0.341714 0.419964 -0.827947 0.422798 0.404758 -0.700921 0.446876 0.340806 -0.763529 0.336507 0.437357 -0.843262 0.399001 0.416719 -0.859168 0.356384 0.466547 -0.816846 0.391628 0.413273 0.425542 0.323072 -0.00000 -3.34576665e-01 -1.83939372e+00 -1.66259161e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8504 -4.6753 -4.2259 6.3592 -136.7864 -99.6139 -82.7019 0.0507 -3.2762 7.4406 -30.4190 6.7535 23.6655 0.0507 -3.2762 7.4406 14.4147 -56.8192 -54.4890 26.7073 -49.5710 -1.1021 -55.3181 15.9949 13.5221 -0.5041 -3715.9050 -2342.7857 -1088.5134 -189.4722 125.4974 -40.9293 186.6029 -9.7629 18.7984 -908.3045 -715.8646 -436.2703 -101.7838 -64.0157 165.2512 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7421483 4.019E-9 1.129E-5 15.8325795,-12.2907234,-3.5418561,-8.6756312,-1.833184,13.1871241 C01 [X(H28O14)] 1.5394659 -0.9494381 -1.7286219 -0.000013109 -0.000002243 -0.000019728 0.000002250 0.000001300 0.000002707 -0.000001814 0.000019274 0.000014558 -0.000001134 -0.000021363 0.000003698 0.000000274 0.000007267 0.000005766 0.000006257 -0.000002498 -0.000008164 -0.000012172 0.000001721 0.000000574 -0.000003207 0.000000516 0.000002955 -0.000013537 -0.000002535 -0.000003248 0.000013412 0.000004479 0.000011946 0.000009086 0.000001563 -0.000009733 -0.000015496 -0.000027909 -0.000003913 0.000005160 -0.000001016 -0.000001035 0.000011562 0.000013922 -0.000053349 -0.000010258 -0.000006035 0.000027430 -0.000002513 -0.000009528 0.000005685 0.000010822 0.000000865 -0.000011720 0.000007216 0.000005946 0.000018703 0.000000769 0.000011416 0.000003047 0.000024981 -0.000026686 -0.000006287 0.000006944 0.000022804 0.000007004 -0.000007410 0.000013380 -0.000009787 0.000010701 -0.000005051 0.000014353 -0.000015463 -0.000011331 0.000002255 -0.000003183 0.000004759 -0.000005471 0.000007872 0.000017154 0.000009481 -0.000005267 0.000003018 -0.000008605 -0.000002061 -0.000007463 -0.000001623 0.000017765 0.000003524 -0.000001531 -0.000000980 0.000001290 0.000000332 -0.000019065 -0.000002508 -0.000008389 0.000006030 0.000005221 -0.000006798 0.000004669 -0.000003754 0.000010393 0.000003271 -0.000001272 0.000008471 -0.000012832 0.000022727 -0.000008972 -0.000000528 -0.000011409 -0.000002070 0.000001153 -0.000008577 0.000012994 -0.000009255 -0.000010984 0.000006342 0.000018328 -0.000001078 -0.000004307 -0.000007857 0.000005321 -0.000009229 -0.000002076 -0.000005173 0.000018765 -0.000009306 0.000000946 -0.000003501 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.106,2.7123,-2.8827;-.1311,-4.9239,.6023;.782,-1.7344,-.9691;-1.8682,.7973,-2.3307;-2.0436,-.0959,-1.9357;.6577,.4216,-3.4028;-.2502,.5785,-3.059;-2.5784,.9538,-2.9655;1.0026,-.2885,-2.8464;.6074,-4.3096,.6957;.5916,-3.7655,-.1213;.5318,-2.5615,-1.4423;1.1001,-2.6118,-2.2211;.9936,2.2207,2.6422;1.2766,2.4887,1.7509;.033,2.0515,2.5364;-.0662,-2.4832,2.7089;.2,-3.1222,2.0136;.6361,-1.8059,2.7209;1.8215,-.3883,2.603;2.7769,-.4644,2.7136;1.6001,.5681,2.7156;-1.3814,2.7494,-.4069;-1.6064,2.0735,-1.0806;-.4001,2.7401,-.3741;.793,-.29,.0339;1.2169,-.4358,.9092;-.1554,-.2541,.2298;-1.6775,1.6362,2.0429;-2.3828,2.0721,2.5373;-1.6662,2.0638,1.1485;-2.1085,-1.0619,1.4746;-1.9735,-.119,1.7049;-1.391,-1.5548,1.932;1.384,2.4208,-.2185;1.2445,1.45,-.2027;1.7282,2.6095,-1.1182;-2.1606,-1.6411,-1.2043;-1.2925,-2.0428,-1.3956;1.632,1.8814,-3.118;-2.1367,-1.443,-.2386;3.037,2.534,-3.0633; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF73 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:2.106,2.7123,-2.8827;-.1311,-4.9239,.6023;.782,-1.7344,-.9691;-1.8682,.7973,-2.3307;-2.0436,-.0959,-1.9357;.6577,.4216,-3.4028;-.2502,.5785,-3.059;-2.5784,.9538,-2.9655;1.0026,-.2885,-2.8464;.6074,-4.3096,.6957;.5916,-3.7655,-.1213;.5318,-2.5615,-1.4423;1.1001,-2.6118,-2.2211;.9936,2.2207,2.6422;1.2766,2.4887,1.7509;.033,2.0515,2.5364;-.0662,-2.4832,2.7089;.2,-3.1222,2.0136;.6361,-1.8059,2.7209;1.8215,-.3883,2.603;2.7769,-.4644,2.7136;1.6001,.5681,2.7156;-1.3814,2.7494,-.4069;-1.6064,2.0735,-1.0806;-.4001,2.7401,-.3741;.793,-.29,.0339;1.2169,-.4358,.9092;-.1554,-.2541,.2298;-1.6775,1.6362,2.0429;-2.3828,2.0721,2.5373;-1.6662,2.0638,1.1485;-2.1085,-1.0619,1.4746;-1.9735,-.119,1.7049;-1.391,-1.5548,1.932;1.384,2.4208,-.2185;1.2445,1.45,-.2027;1.7282,2.6095,-1.1182;-2.1606,-1.6411,-1.2043;-1.2925,-2.0428,-1.3956;1.632,1.8814,-3.118;-2.1367,-1.443,-.2386;3.037,2.534,-3.0633; Optimization 14H2O CONF73 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/CONF73/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 2 3 3 4 4 4 4 5 6 6 6 10 10 11 12 14 14 14 16 17 17 17 19 20 20 20 23 23 23 25 26 26 26 29 29 29 32 32 32 35 35 38 38 37 40 42 10 12 26 5 7 8 24 38 7 9 40 11 18 12 13 15 16 22 29 18 19 34 20 21 22 27 24 25 31 35 27 28 36 30 31 33 33 34 41 36 37 39 41 1.8074 0.9851 0.9649 0.9651 0.9853 1.7585 0.9923 1.7879 0.9653 1.8055 1.7135 0.9834 0.9659 1.778 0.9818 1.8201 1.7884 0.9653 0.9728 0.9811 1.7619 1.8281 0.9811 0.9757 1.7945 1.8516 0.9649 0.9881 1.7991 0.9805 0.9819 1.7235 1.8191 0.9834 0.9691 1.8131 0.9653 0.9914 1.8117 0.98 0.9834 1.7553 0.9809 0.9816 0.9755 0.986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 37 40 5 5 5 7 7 8 7 7 9 2 2 11 3 3 11 15 15 16 18 18 19 19 19 19 21 21 22 24 24 25 3 3 3 27 27 28 16 16 16 30 30 31 33 33 34 25 25 36 5 5 39 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 40 42 42 7 8 24 8 24 24 9 40 40 11 18 18 11 13 13 16 22 22 19 34 34 21 22 27 22 27 27 25 31 31 27 28 36 28 36 36 30 31 33 31 33 33 34 41 41 36 37 37 39 41 41 94.8574 111.9585 105.2876 102.2348 106.1227 112.7234 114.6928 103.7282 116.5793 104.2151 108.5946 108.4054 105.0614 108.3061 103.7387 101.6473 106.3629 122.7617 103.5043 101.3281 100.3531 105.4013 103.3251 100.2316 124.4913 126.179 79.9026 106.5657 116.0166 93.2978 104.2251 107.9361 97.5392 112.8676 98.0272 135.6761 104.3205 98.6875 103.5622 116.2796 97.7484 115.0441 105.9979 114.4354 104.5631 105.8131 116.1395 110.9067 92.0404 103.4008 104.7706 103.1116 103.6076 104.6699 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 12 4 4 10 14 10 17 14 4 23 20 23 29 17 26 1 1 32 12 4 4 10 14 10 17 14 4 23 20 23 29 17 26 1 1 32 3 5 7 11 16 18 19 22 24 25 27 31 33 34 36 37 40 41 3 5 7 11 16 18 19 22 24 25 27 31 33 34 36 37 40 41 26 38 6 12 29 17 20 20 23 35 26 29 32 32 35 35 6 38 26 38 6 12 29 17 20 20 23 35 26 29 32 32 35 35 6 38 4 9 2 14 1 1 3 1 1 2 2 2 3 1 4 3 14 1 4 9 2 14 1 1 3 1 1 2 2 2 3 1 4 3 14 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.5726 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.4332 176.3645 171.4024 170.6768 180.1519 175.7357 172.5852 175.719 170.1258 188.2484 176.0386 177.1378 179.0586 178.9174 170.5852 174.9334 179.6199 166.2475 176.7264 181.8377 181.632 175.971 177.1411 173.7823 189.0533 182.489 181.8491 171.5245 171.4469 181.4873 178.0424 170.5357 187.2156 176.6218 181.0252 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 37 37 42 42 40 40 42 42 5 5 8 8 24 24 5 5 7 7 8 8 7 7 8 8 24 24 2 2 18 18 2 2 11 11 11 11 11 13 13 13 15 15 15 16 16 16 15 15 15 22 22 22 18 18 18 34 34 34 18 18 19 19 19 19 19 21 21 21 22 22 22 24 24 24 25 25 25 24 24 31 31 3 3 27 27 28 28 16 16 30 30 31 31 33 33 34 34 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 6 6 6 6 35 35 35 35 6 6 6 6 6 6 23 23 23 23 23 23 38 38 38 38 38 38 12 12 12 12 17 17 17 17 26 26 26 26 26 26 20 20 20 20 20 20 29 29 29 29 29 29 20 20 20 20 20 20 32 32 32 32 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 7 9 7 9 25 36 25 36 9 40 9 40 9 40 25 31 25 31 25 31 39 41 39 41 39 41 3 13 3 13 19 34 19 34 27 28 36 27 28 36 19 21 27 19 21 27 30 31 33 30 31 33 21 22 27 21 22 27 33 41 33 41 3 28 36 3 28 36 3 28 36 16 30 33 16 30 33 36 37 36 37 25 37 25 37 25 37 34 41 34 41 34 41 5 39 5 39 56.1885 -55.4568 169.9907 58.3454 -69.452 24.0607 -176.6881 -83.1755 -25.5122 -139.8708 -139.7734 105.868 91.3328 -23.0258 95.1196 -6.7526 -13.8332 -115.7055 -140.5257 117.6021 4.2909 112.37 124.8036 -127.1173 -104.4056 3.6735 140.7484 -102.0581 28.4489 145.6424 -173.3342 -68.7272 -62.4972 42.1098 22.6618 -84.235 161.4915 -110.2074 142.8958 28.6223 -116.2784 76.0007 -40.6345 -11.2007 -178.9216 64.4433 -124.5733 -12.8185 95.5691 132.693 -115.5523 -7.1647 -58.3285 140.9759 55.2698 -163.8575 35.4469 -50.2592 -137.8706 -11.4207 -29.3672 97.0828 -52.4912 53.0945 157.5745 72.1653 177.751 -77.769 -179.2935 -73.7078 30.7722 124.8178 -115.6257 8.0854 18.2975 137.854 -98.4349 -44.5311 60.4181 64.4536 169.4028 99.6799 -3.9798 -122.263 134.0773 -15.9888 -119.6485 21.6897 -100.8303 -117.6188 119.8612 127.0216 4.5015 -3.9954 103.7018 -124.8638 -17.1666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00067 0.00080 0.00098 0.00112 0.00136 0.00141 0.00170 0.00191 0.00202 0.00243 0.00265 0.00266 0.00288 0.00316 0.00342 0.00353 0.00407 0.00412 0.00443 0.00488 0.00546 0.00592 0.00611 0.00635 0.00658 0.00692 0.00708 0.00755 0.00776 0.00827 0.00854 0.00861 0.00928 0.00975 0.01017 0.01041 0.01063 0.01077 0.01111 0.01132 0.01155 0.01186 0.01217 0.01225 0.01303 0.01314 0.01343 0.01378 0.01421 0.01425 0.01480 0.01484 0.01509 0.01553 0.01589 0.01619 0.01627 0.01697 0.01718 0.01729 0.01782 0.01842 0.01897 0.01940 0.01989 0.02051 0.02063 0.02239 0.02380 0.02398 0.02620 0.02965 0.03546 0.03999 0.04255 0.04368 0.04559 0.04674 0.04753 0.05042 0.05553 0.05611 0.05775 0.06117 0.06256 0.06503 0.06611 0.07056 0.08530 0.18317 0.22928 0.39699 0.40508 0.41044 0.42873 0.43228 0.43815 0.44259 0.44508 0.44762 0.45418 0.45616 0.45844 0.46144 0.46367 0.46514 0.46641 0.47145 0.48045 0.48344 0.49676 0.51358 0.52628 0.52650 0.52672 0.52686 0.52690 0.52785 0.54761 Angle between quadratic step and forces= 73.52 degrees. 1 2 3 0.00132562 0.00000231 0.00000000 0.00000138 0.00000084 0.00000084 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 A88 A89 A90 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 3.41554 1.86159 1.82348 1.82381 1.86187 3.32300 1.87512 3.37858 1.82417 3.41193 3.23814 1.85831 1.82527 3.35997 1.85526 3.43946 3.37956 1.82418 1.83838 1.85397 3.32957 3.45470 1.85404 1.84388 3.39120 3.49905 1.82335 1.86724 3.39982 1.85283 1.85560 3.25688 3.43761 1.85833 1.83132 3.42631 1.82418 1.87352 3.42365 1.85188 1.85834 3.31705 1.85356 1.85493 1.84345 1.86334 1.65557 1.95404 1.83762 1.78433 1.85219 1.96739 2.00177 1.81040 2.03469 1.81890 1.89533 1.89203 1.83367 1.89030 1.81058 1.77408 1.85638 2.14260 1.80649 1.76851 1.75149 1.83960 1.80336 1.74937 2.17278 2.20224 1.39456 1.85992 2.02487 1.62835 1.81907 1.88384 1.70238 1.96991 1.71090 2.36799 1.82074 1.72242 1.80750 2.02946 1.70603 2.00790 1.85001 1.99727 1.82497 1.84679 2.02702 1.93569 1.60641 1.80468 1.82859 1.79964 1.80829 1.82683 3.01196 3.04443 3.07814 2.99154 2.97887 3.14424 3.06717 3.01218 3.06687 2.96926 3.28555 3.07245 3.09164 3.12516 3.12270 2.97727 3.05316 3.13496 2.90157 3.08446 3.17367 3.17008 3.07127 3.09170 3.03307 3.29960 3.18503 3.17387 2.99367 2.99231 3.16755 3.10743 2.97641 3.26753 3.08263 3.15949 0.98067 -0.96790 2.96690 1.01832 -1.21217 0.41994 -3.08379 -1.45169 -0.44527 -2.44121 -2.43951 1.84774 1.59406 -0.40188 1.66015 -0.11786 -0.24143 -2.01944 -2.45264 2.05254 0.07489 1.96123 2.17823 -2.21862 -1.82222 0.06411 2.45652 -1.78125 0.49653 2.54194 -3.02525 -1.19952 -1.09078 0.73495 0.39552 -1.47018 2.81856 -1.92348 2.49400 0.49955 -2.02944 1.32646 -0.70921 -0.19549 -3.12277 1.12475 -2.17421 -0.22372 1.66799 2.31593 -2.01677 -0.12505 -1.01802 2.46049 0.96464 -2.85985 0.61867 -0.87719 -2.40630 -0.19933 -0.51255 1.69441 -0.91614 0.92667 2.75019 1.25952 3.10234 -1.35733 -3.12926 -1.28644 0.53708 2.17848 -2.01805 0.14112 0.31935 2.40601 -1.71801 -0.77721 1.05449 1.12493 2.95664 1.73974 -0.06946 -2.13389 2.34009 -0.27906 -2.08826 0.37856 -1.75982 -2.05283 2.09197 2.21694 0.07857 -0.06973 1.80994 -2.17928 -0.29961 0.00001 -0.00001 -0.00000 0.00000 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -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 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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1.62772 1.81893 1.88390 1.70293 1.96946 1.71009 2.36809 1.82075 1.72273 1.80841 2.03036 1.70657 2.00589 1.85008 1.99830 1.82439 1.84693 2.02914 1.93739 1.60679 1.80599 1.82850 1.79891 1.80765 1.82678 3.01239 3.04440 3.07790 2.99185 2.97860 3.14398 3.06631 3.01238 3.06570 2.96887 3.28587 3.07225 3.09064 3.12469 3.12299 2.97720 3.05335 3.13437 2.90113 3.08435 3.17349 3.17041 3.07201 3.09118 3.03363 3.29860 3.18491 3.17373 2.99257 2.99179 3.16793 3.10693 2.97699 3.26770 3.08243 3.15950 0.97906 -0.96977 2.96411 1.01528 -1.21202 0.42066 -3.08351 -1.45083 -0.44393 -2.44076 -2.43821 1.84814 1.59590 -0.40093 1.66130 -0.11716 -0.24153 -2.01999 -2.45230 2.05243 0.07533 1.96119 2.17830 -2.21902 -1.82376 0.06211 2.45544 -1.78288 0.49577 2.54064 -3.02476 -1.19938 -1.09029 0.73508 0.39697 -1.46824 2.81999 -1.92110 2.49686 0.50191 -2.03053 1.32935 -0.70948 -0.19615 -3.11946 1.12489 -2.17386 -0.22282 1.66797 2.31592 -2.01623 -0.12544 -1.02225 2.46042 0.96454 -2.86307 0.61960 -0.87628 -2.40880 -0.19817 -0.51540 1.69523 -0.91772 0.92392 2.74833 1.26073 3.10238 -1.35640 -3.12812 -1.28648 0.53793 2.17721 -2.01815 0.14202 0.31809 2.40591 -1.71710 -0.77716 1.05458 1.12511 2.95685 1.73910 -0.07172 -2.13487 2.33749 -0.27972 -2.09055 0.38101 -1.76068 -2.05087 2.09063 2.21874 0.07705 -0.06708 1.81140 -2.17962 -0.30113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.005296 0.001326 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.064299e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1292.3227941909 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) -0.0460198227 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.686849 0.000000 5.018742 3.670977 0.000000 4.445947 6.659780 3.909922 0.000000 5.099197 5.780039 3.406336 0.992270 0.000000 2.759592 6.725912 3.253771 2.769642 3.117224 0.000000 3.183646 6.610311 3.283729 1.787867 2.221031 0.983376 0.000000 5.004282 7.298370 4.743910 0.965309 1.564737 3.308582 2.360136 0.000000 3.197495 5.887709 2.379790 3.112354 3.185216 0.965889 1.538329 3.792250 0.000000 8.022344 0.965118 3.071453 6.431845 5.630934 6.259812 6.223130 7.159429 5.373232 0.000000 7.202835 1.545230 2.209190 5.634874 4.868514 5.320237 5.311260 6.356927 4.436693 0.981760 0.000000 5.689081 3.193887 0.985260 4.222708 3.599360 3.571895 3.617320 4.934678 2.712798 2.762772 1.788386 0.000000 5.458506 3.851371 1.561556 4.521601 4.036539 3.285388 3.564179 5.176756 2.407872 3.410729 2.449201 0.965317 0.000000 5.657164 7.514761 5.359903 5.911478 5.962234 6.315994 6.061959 6.768343 6.034983 6.825145 6.605578 6.306040 6.856769 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6.533532 6.601069 7.933673 5.838907 4.854308 4.869299 5.168199 5.636842 3.224135 3.449427 3.726929 3.486971 3.767577 2.526441 0.964877 0.000000 6.016192 6.133880 4.421194 6.127508 5.945698 6.192293 6.063773 7.062790 5.659184 5.371832 5.276836 5.312585 5.893358 1.761933 2.173519 2.165230 3.476553 4.008858 2.562204 0.988103 1.565564 0.000000 4.277074 7.839745 5.010086 2.783622 3.297186 4.307233 3.609183 3.347147 4.567714 7.416243 6.813139 5.739211 6.179913 3.900925 3.433504 3.339262 6.230375 6.544897 5.882560 5.400278 6.112115 4.837082 0.000000 4.175862 7.346589 4.496335 1.805517 2.372465 3.639732 2.826390 2.398201 3.937549 6.985704 6.312347 5.117246 5.529692 4.543216 4.062162 3.971242 6.123346 6.311309 5.876233 5.601725 6.328541 5.192171 0.980478 0.000000 3.546048 7.730632 4.666080 3.123786 3.630775 3.958214 3.450161 3.827698 4.153618 7.201225 6.585631 5.487860 5.856982 3.363046 2.718425 3.022024 6.074421 6.358296 5.596332 4.856447 5.467724 4.273685 0.981942 1.548778 0.000000 4.386809 4.759213 1.758455 3.722311 3.458773 3.512201 3.377634 4.680780 2.887866 4.077941 3.484812 2.721593 3.251075 3.625923 3.301980 3.510395 3.564257 3.506077 3.089170 2.769061 3.338772 2.929034 3.763048 3.547589 3.281988 0.000000 5.007883 4.696241 2.324475 4.640578 4.340428 4.431814 4.350552 5.598931 3.764532 3.927293 3.541223 3.243085 3.814034 3.179633 3.043749 3.199347 3.012844 3.077499 2.344610 1.799108 2.385505 2.101824 4.316072 4.269238 3.787787 0.983384 0.000000 4.858097 4.684701 2.123027 3.255068 2.877454 3.783347 3.393900 4.188087 3.287108 4.152818 3.607133 2.931284 3.625118 3.642041 3.447763 3.266747 3.335034 3.396229 3.039780 3.091567 3.848631 3.152235 3.306003 3.039791 3.064278 0.969093 1.541954 0.000000 6.303543 6.892138 5.146061 4.457363 4.354677 6.048485 5.402340 5.134307 5.898534 6.510593 6.245900 5.886306 6.628828 2.799260 3.088530 1.828147 4.473129 5.115482 4.202441 4.081068 4.970362 3.512259 2.707086 3.154733 2.948264 3.721558 3.735763 3.029417 0.000000 7.066489 7.599911 6.066287 5.058341 4.982253 6.874109 6.172292 5.618667 6.783612 7.284127 7.070589 6.767769 7.530656 3.381289 3.766051 2.415915 5.113364 5.824589 4.917956 4.871707 5.752178 4.261093 3.182687 3.700221 3.585153 4.683204 4.679508 3.961946 0.965317 0.000000 5.558830 7.175171 4.990395 3.708027 3.784049 5.367654 4.681265 4.357662 5.349312 6.781912 6.378971 5.739096 6.392740 3.054544 3.033705 2.194029 5.066522 5.579050 4.769451 4.504660 5.346270 3.919351 1.723468 2.229902 2.092520 3.581973 3.823244 2.915344 0.991424 1.562780 0.000000 7.140889 4.425667 3.844334 4.241975 3.545049 5.800143 5.166986 4.898786 5.380309 4.304697 4.140936 4.210549 5.133709 4.664938 4.913420 3.925132 2.777505 3.140817 3.104803 4.143837 5.075394 4.236751 4.312110 4.075710 4.559730 3.330203 3.430731 2.452880 2.790717 3.320591 3.173605 0.000000 6.760547 5.262891 4.165690 4.139662 3.641378 5.771023 5.113859 4.830074 5.440642 5.024046 4.817951 4.706184 5.574456 3.893124 4.167174 3.070596 3.199261 3.720081 3.269281 3.909076 4.868641 3.776757 3.610793 3.563801 3.869394 3.236591 3.303390 2.345191 1.811718 2.379300 2.273440 0.979971 0.000000 7.322465 3.834873 3.629103 4.891907 4.184903 6.046792 5.546416 5.629266 5.492320 3.620855 3.610269 4.012075 4.956850 4.521643 4.847558 3.924115 1.794548 2.234853 2.189641 3.482904 4.378527 3.750585 4.898650 4.720876 4.974551 3.157929 3.016536 2.473057 3.205753 3.808496 3.712686 0.983392 1.566083 0.000000 2.775635 7.544095 4.265069 4.204015 4.585904 3.829345 3.759341 5.039685 3.793625 6.836420 6.237591 5.200662 5.423752 2.894147 1.973460 3.090460 5.892474 6.091709 5.202350 4.005389 4.343007 3.476806 2.791257 3.131502 1.819102 2.785897 3.075591 3.118587 3.886194 4.680235 3.361513 5.214672 4.628479 5.303815 0.000000 3.085122 6.570154 3.307779 3.826638 4.025457 3.412130 3.339435 4.742736 3.173352 5.863960 5.256868 4.258724 4.537901 2.958102 2.212754 3.054833 5.066067 5.187318 4.418004 3.403559 3.810281 3.069320 2.936923 3.047448 2.097207 1.813123 2.189312 2.247362 3.689914 4.588192 3.267175 4.512781 4.056631 4.531173 0.980861 0.000000 1.807425 7.947903 4.448220 4.205745 4.713135 3.339504 3.435902 4.969959 3.451358 7.240190 6.551836 5.317480 5.373305 3.851140 2.906875 4.067047 6.618276 6.707924 5.952091 4.779409 5.023083 4.345321 3.193008 3.377614 2.258386 3.257132 3.693933 3.683090 4.747498 5.527327 4.117943 5.909447 5.396038 6.031120 0.981585 1.554518 0.000000 6.322430 4.261440 2.953534 2.701863 1.713549 4.126900 3.466493 3.163836 3.812067 4.288713 3.641564 2.855398 3.550837 6.297431 6.132053 5.695580 4.517563 4.256902 4.822455 5.649897 6.412006 5.864137 4.529803 3.757706 4.794081 3.475964 4.162559 2.828643 4.638704 5.275987 4.416555 2.741236 3.288641 3.230459 5.480371 4.706644 5.761732 0.000000 6.030980 3.693426 2.140330 3.045030 2.155519 3.729040 3.274887 3.619080 3.232614 3.622412 2.853354 1.897254 2.594165 6.301447 6.085681 5.829364 4.306368 3.875033 4.552143 5.331343 5.994833 5.664446 4.893975 4.140273 4.971555 3.076587 3.767221 2.671090 5.050413 5.795610 4.845270 3.141055 3.711940 3.364662 5.336016 4.478768 5.553908 0.975511 0.000000 0.985109 7.953744 4.291227 3.747883 4.337900 1.778022 2.289859 4.314037 2.275695 7.343272 6.476958 4.874223 4.612632 5.805431 4.919474 5.878622 7.475739 7.308988 6.977256 6.157753 6.389221 5.979747 4.145409 3.830834 3.520781 3.918363 4.664768 4.354688 6.135816 6.938107 5.395789 6.614107 6.345262 6.815354 2.959673 2.972461 2.130437 5.518550 5.188382 0.000000 6.500657 4.104423 3.022838 3.077015 2.168769 4.614957 3.949731 3.657301 4.241288 4.076805 3.584905 3.133863 3.971511 5.614336 5.573776 4.961863 3.749203 3.654099 4.071738 4.985374 5.815254 5.170594 4.263235 3.654587 4.531297 3.160215 3.684905 2.357666 3.859726 4.485779 3.800431 1.755306 2.357349 2.297848 5.227291 4.450083 5.668684 0.986039 1.552769 5.791901 0.000000 0.964945 8.893439 5.262075 5.254875 5.830923 3.199719 3.824785 5.834280 3.486027 8.177275 7.370135 5.904841 5.562328 6.068494 5.126147 6.372864 8.253475 8.112738 7.619489 6.490338 6.513903 6.271015 5.159996 5.069953 4.368981 4.754242 5.283245 5.367427 7.007582 7.807307 6.330908 7.745879 7.408075 7.828047 3.292140 3.545600 2.345684 6.921134 6.517126 1.550105 7.110730 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:-4.0482,-.7316,-1.8026;4.4021,-2.2538,-.485;.8097,-1.7155,-1.0155;-1.7816,-1.6446,1.9116;-.8085,-1.8264,1.9799;-2.3154,-2.5454,-.6525;-2.1648,-2.2439,.2713;-2.1976,-2.1387,2.6289;-1.4525,-2.4517,-1.0763;3.878,-1.7784,-1.1413;2.9742,-2.1547,-1.0673;1.2494,-2.5858,-.8738;.8001,-3.2148,-1.4521;-.4429,3.4864,-.7012;-1.1898,2.9186,-.9584;-.2707,3.2305,.2301;3.567,.8502,-.2272;3.678,-.0596,-.5772;2.949,1.2904,-.8407;1.6026,2.0708,-1.8439;1.6354,2.1944,-2.8003;.8999,2.6775,-1.5054;-2.3574,1.0697,1.6887;-2.1568,.1192,1.8218;-2.4256,1.1678,.7141;.1817,-.0826,-.8382;.7511,.5945,-1.2676;.353,.0261,.1094;-.041,2.4587,1.8714;-.0551,3.0554,2.63;-.8948,1.9559,1.9033;1.9024,.4579,1.9613;1.2425,1.1822,1.9458;2.4953,.619,1.1935;-2.2471,1.2578,-1.094;-1.426,.7216,-1.0747;-2.9392,.6438,-1.4218;.8839,-2.0867,1.9137;1.0239,-2.4008,1.0009;-3.4508,-1.4242,-1.4368;1.2594,-1.175,1.9245;-4.0921,-.9081,-2.7503; 0.3516088 0.2780418 0.2309550 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= 1.34D-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= 485 485 485 485 485 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74214834182 -1070.74214834 1 1.067076034514e+03 -5.113780382165e+03 1.683672205539e+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. 12832 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340177. 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= 6.17D+01 1.41D+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= 1.85D+00 1.32D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.14D-02 1.39D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.79D-05 6.48D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 1.06D-07 2.27D-05. 70 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.20D-10 6.41D-07. 4 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 8.27D-14 2.20D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 6.80D-17 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 705 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.506 -0.375 157.716 0.982 0.362 154.070 146.950 -0.387 145.357 1.351 0.406 144.932 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14482.400S Tue Nov 5 03:22:08 2024 -19.13318 -19.13097 -19.12983 -19.12856 -19.12795 -19.12333 -19.12326 -19.12225 -19.11929 -19.11501 -19.11405 -19.11230 -19.11199 -19.11051 -1.03347 -1.02406 -1.02338 -1.01908 -1.01625 -1.01473 -1.00918 -1.00770 -1.00583 -1.00199 -0.99847 -0.99498 -0.98930 -0.98719 -0.54915 -0.54207 -0.53832 -0.53732 -0.53660 -0.53309 -0.53014 -0.52897 -0.52802 -0.52611 -0.52414 -0.52239 -0.52010 -0.51736 -0.44191 -0.43316 -0.43128 -0.43028 -0.41606 -0.40893 -0.40523 -0.39924 -0.39444 -0.38786 -0.38388 -0.38187 -0.37674 -0.36752 -0.33401 -0.33074 -0.32929 -0.32855 -0.32667 -0.32291 -0.32281 -0.32082 -0.31907 -0.31772 -0.31683 -0.31528 -0.31441 -0.31095 -0.00388 0.02950 0.03013 0.04085 0.05935 0.06100 0.07264 0.08090 0.08498 0.09638 0.10147 0.10913 0.11079 0.11484 0.12024 0.12638 0.12876 0.13255 0.14127 0.14364 0.15299 0.15711 0.16072 0.16248 0.16959 0.17048 0.17398 0.17913 0.18073 0.18422 0.18726 0.19394 0.19528 0.20385 0.20636 0.21068 0.21752 0.22120 0.22254 0.22592 0.23034 0.23348 0.24182 0.24281 0.24744 0.25296 0.25616 0.25986 0.26071 0.26499 0.26950 0.27163 0.27382 0.27611 0.27742 0.28550 0.28800 0.28814 0.29427 0.29802 0.30107 0.30272 0.30925 0.31784 0.32431 0.33517 0.33614 0.34610 0.36355 0.37562 0.38683 0.40187 0.40887 0.41816 0.44635 0.44931 0.46548 0.46969 0.48032 0.48714 0.50262 0.50860 0.51411 0.51756 0.52753 0.53326 0.53875 0.54845 0.54970 0.56036 0.56874 0.57554 0.58052 0.58099 0.58911 0.60048 0.60348 0.61173 0.62065 0.62578 0.63551 0.64414 0.64531 0.65275 0.66033 0.67277 0.67548 0.68233 0.68870 0.70764 0.70797 0.75560 0.92342 0.93873 0.95186 0.96465 0.97164 0.97904 0.98747 0.99592 0.99944 1.00873 1.01432 1.01562 1.01963 1.03166 1.03561 1.03698 1.04404 1.05563 1.05846 1.06183 1.06964 1.07345 1.07924 1.08800 1.08999 1.10033 1.10246 1.10689 1.11388 1.12024 1.12107 1.12859 1.13885 1.14610 1.14854 1.15910 1.16588 1.17018 1.17690 1.19159 1.21575 1.22918 1.23817 1.25339 1.25779 1.26539 1.27067 1.28223 1.28874 1.29173 1.29907 1.31428 1.31963 1.32503 1.33192 1.33820 1.34413 1.35250 1.35489 1.36400 1.36970 1.37879 1.38729 1.39795 1.40355 1.41285 1.42276 1.43270 1.43785 1.45349 1.45716 1.46571 1.47910 1.48206 1.49005 1.50184 1.50758 1.51893 1.52659 1.53697 1.55237 1.55764 1.57007 1.58831 1.59658 1.60339 1.60784 1.61383 1.63092 1.63801 1.64594 1.65306 1.67585 1.67811 1.69445 1.70277 1.71803 1.72960 1.73080 1.74168 1.76007 1.76836 1.77321 1.78334 1.79233 1.81257 1.82095 1.83000 1.84111 1.85691 1.86702 1.87925 2.02526 2.03026 2.03456 2.04031 2.04374 2.05147 2.11790 2.16819 2.21028 2.23343 2.24638 2.26247 2.28874 2.29254 2.31892 2.32397 2.33403 2.34050 2.34850 2.37133 2.38174 2.40410 2.41323 2.42524 2.45149 2.46437 2.48550 2.52944 2.55905 2.58673 2.59510 2.59692 2.61052 2.61569 2.64479 2.67119 2.69824 2.69985 2.71153 2.71938 2.73197 2.73500 2.74708 2.75550 2.76732 2.77012 2.78183 2.80564 2.81663 2.82054 2.83808 2.84856 2.86002 2.86740 2.89897 2.92611 3.06693 3.07271 3.07526 3.07849 3.08231 3.08949 3.09708 3.09846 3.10068 3.10668 3.11121 3.11748 3.12761 3.12887 3.13150 3.13962 3.14413 3.14529 3.14906 3.15739 3.16082 3.16487 3.17426 3.17678 3.17850 3.18595 3.19701 3.21037 3.28967 3.30285 3.30828 3.31062 3.31872 3.32375 3.33126 3.33491 3.34066 3.35199 3.36404 3.37622 3.39269 3.40188 3.68569 3.68968 3.70360 3.70794 3.71844 3.72673 3.73084 3.74050 3.75275 3.75678 3.76309 3.77298 3.79770 3.80590 3.90400 3.90452 3.91035 3.92319 3.93016 3.93175 3.93911 3.94044 3.94599 3.95515 3.96692 3.97133 4.00074 4.01648 5.00617 5.00963 5.01777 5.03363 5.03825 5.03932 5.04509 5.04749 5.05600 5.06237 5.07851 5.09005 5.10051 5.24848 5.36556 5.38030 5.40473 5.41742 5.42384 5.43120 5.43528 5.45165 5.46728 5.47144 5.48692 5.50526 5.52995 5.54058 5.64860 5.65601 5.66134 5.66567 5.67559 5.67961 5.69198 5.70327 5.71006 5.73954 5.75823 5.76538 5.77253 5.78573 49.87288 49.88231 49.89337 49.91180 49.91238 49.92417 49.92588 49.93131 49.93926 49.94789 49.95514 49.95983 49.96349 49.98652 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 -0.754840 0.309562 0.389033 -0.770618 0.435004 -0.662378 0.375694 0.337248 0.296288 -0.727715 0.410416 -0.735102 0.339690 -0.684149 0.347033 0.353590 -0.784620 0.403130 0.387986 -0.796525 0.341714 0.419964 -0.827947 0.422798 0.404758 -0.700921 0.446876 0.340806 -0.763529 0.336507 0.437357 -0.843262 0.399001 0.416719 -0.859168 0.356384 0.466547 -0.816846 0.391628 0.413273 0.425542 0.323073 -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 -0.018495 0.001635 0.009604 -0.007737 -0.006379 0.016474 0.006496 -0.034847 -0.000391 0.086761 0.010335 -0.027543 -0.036237 0.000324 0.00000 -3.34576612e-01 -1.83939415e+00 -1.66259163e+00 1.59505630e+02 -3.74513331e-01 1.57716214e+02 9.82244372e-01 3.62440811e-01 1.54070446e+02 -8.3445 -1.6475 -0.0011 -0.0008 -0.0006 12.3140 31.7811 35.3051 43.7883 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 30.7816 34.9638 43.7242 44.2666 51.1509 54.1010 57.1805 59.9802 61.9809 63.0196 73.3938 77.7308 81.2436 92.7304 102.4182 117.3922 126.6378 161.2310 164.1947 178.7743 183.0679 188.1939 197.3940 198.7950 199.6297 205.5612 221.5872 227.0095 231.0894 232.0490 235.6968 240.8307 244.0442 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-0.000005170 0.000018772 -0.000009288 0.000000944 -0.000003500 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.106,2.7123,-2.8827;-.1311,-4.9239,.6023;.782,-1.7344,-.9691;-1.8682,.7973,-2.3307;-2.0436,-.0959,-1.9357;.6577,.4216,-3.4028;-.2502,.5785,-3.059;-2.5784,.9538,-2.9655;1.0026,-.2885,-2.8464;.6074,-4.3096,.6957;.5916,-3.7655,-.1213;.5318,-2.5615,-1.4423;1.1001,-2.6118,-2.2211;.9936,2.2207,2.6422;1.2766,2.4887,1.7509;.033,2.0515,2.5364;-.0662,-2.4832,2.7089;.2,-3.1222,2.0136;.6361,-1.8059,2.7209;1.8215,-.3883,2.603;2.7769,-.4644,2.7136;1.6001,.5681,2.7156;-1.3814,2.7494,-.4069;-1.6064,2.0735,-1.0806;-.4001,2.7401,-.3741;.793,-.29,.0339;1.2169,-.4358,.9092;-.1554,-.2541,.2298;-1.6775,1.6362,2.0429;-2.3828,2.0721,2.5373;-1.6662,2.0638,1.1485;-2.1085,-1.0619,1.4746;-1.9735,-.119,1.7049;-1.391,-1.5548,1.932;1.384,2.4208,-.2185;1.2445,1.45,-.2027;1.7282,2.6095,-1.1182;-2.1606,-1.6411,-1.2043;-1.2925,-2.0428,-1.3956;1.632,1.8814,-3.118;-2.1367,-1.443,-.2386;3.037,2.534,-3.0633; 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:2.106,2.7123,-2.8827;-.1311,-4.9239,.6023;.782,-1.7344,-.9691;-1.8682,.7973,-2.3307;-2.0436,-.0959,-1.9357;.6577,.4216,-3.4028;-.2502,.5785,-3.059;-2.5784,.9538,-2.9655;1.0026,-.2885,-2.8464;.6074,-4.3096,.6957;.5916,-3.7655,-.1213;.5318,-2.5615,-1.4423;1.1001,-2.6118,-2.2211;.9936,2.2207,2.6422;1.2766,2.4887,1.7509;.033,2.0515,2.5364;-.0662,-2.4832,2.7089;.2,-3.1222,2.0136;.6361,-1.8059,2.7209;1.8215,-.3883,2.603;2.7769,-.4644,2.7136;1.6001,.5681,2.7156;-1.3814,2.7494,-.4069;-1.6064,2.0735,-1.0806;-.4001,2.7401,-.3741;.793,-.29,.0339;1.2169,-.4358,.9092;-.1554,-.2541,.2298;-1.6775,1.6362,2.0429;-2.3828,2.0721,2.5373;-1.6662,2.0638,1.1485;-2.1085,-1.0619,1.4746;-1.9735,-.119,1.7049;-1.391,-1.5548,1.932;1.384,2.4208,-.2185;1.2445,1.45,-.2027;1.7282,2.6095,-1.1182;-2.1606,-1.6411,-1.2043;-1.2925,-2.0428,-1.3956;1.632,1.8814,-3.118;-2.1367,-1.443,-.2386;3.037,2.534,-3.0633; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF73/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 CONF73 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 1292.3227941909 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) -0.0460198227 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.686849 0.000000 5.018742 3.670977 0.000000 4.445947 6.659780 3.909922 0.000000 5.099197 5.780039 3.406336 0.992270 0.000000 2.759592 6.725912 3.253771 2.769642 3.117224 0.000000 3.183646 6.610311 3.283729 1.787867 2.221031 0.983376 0.000000 5.004282 7.298370 4.743910 0.965309 1.564737 3.308582 2.360136 0.000000 3.197495 5.887709 2.379790 3.112354 3.185216 0.965889 1.538329 3.792250 0.000000 8.022344 0.965118 3.071453 6.431845 5.630934 6.259812 6.223130 7.159429 5.373232 0.000000 7.202835 1.545230 2.209190 5.634874 4.868514 5.320237 5.311260 6.356927 4.436693 0.981760 0.000000 5.689081 3.193887 0.985260 4.222708 3.599360 3.571895 3.617320 4.934678 2.712798 2.762772 1.788386 0.000000 5.458506 3.851371 1.561556 4.521601 4.036539 3.285388 3.564179 5.176756 2.407872 3.410729 2.449201 0.965317 0.000000 5.657164 7.514761 5.359903 5.911478 5.962234 6.315994 6.061959 6.768343 6.034983 6.825145 6.605578 6.306040 6.856769 0.000000 4.712498 7.631998 5.047452 5.423057 5.594132 5.587142 5.395776 6.281785 5.377991 6.912144 6.564263 6.021260 6.466979 0.972831 0.000000 5.839551 7.240442 5.213638 5.373652 5.378034 6.190392 5.792950 6.188322 5.948968 6.646904 6.419758 6.112189 6.746695 0.981077 1.534491 0.000000 7.935809 3.224767 3.848043 6.277425 5.584010 6.805495 6.532711 7.093834 6.067919 2.800405 3.176039 4.194801 5.067642 4.822248 5.238354 4.539031 0.000000 7.851655 2.312495 3.340865 6.205920 5.457974 6.488942 6.295227 7.008940 5.682751 1.820084 2.263914 3.516857 4.359285 5.437981 5.719297 5.202729 0.981116 0.000000 7.346804 3.846976 3.693583 6.210262 5.638183 6.516357 6.314966 7.091165 5.782030 3.220363 3.452628 4.232578 5.028724 4.043211 4.449139 3.908611 0.975741 1.556644 0.000000 6.307728 5.327912 3.956222 6.273790 5.968543 6.170904 6.106099 7.222734 5.511453 4.526349 4.509976 4.769738 5.360539 2.737490 3.049617 3.025808 2.821849 3.232736 1.851619 0.000000 6.469937 5.727262 4.376590 6.972399 6.707399 6.533532 6.601069 7.933673 5.838907 4.854308 4.869299 5.168199 5.636842 3.224135 3.449427 3.726929 3.486971 3.767577 2.526441 0.964877 0.000000 6.016192 6.133880 4.421194 6.127508 5.945698 6.192293 6.063773 7.062790 5.659184 5.371832 5.276836 5.312585 5.893358 1.761933 2.173519 2.165230 3.476553 4.008858 2.562204 0.988103 1.565564 0.000000 4.277074 7.839745 5.010086 2.783622 3.297186 4.307233 3.609183 3.347147 4.567714 7.416243 6.813139 5.739211 6.179913 3.900925 3.433504 3.339262 6.230375 6.544897 5.882560 5.400278 6.112115 4.837082 0.000000 4.175862 7.346589 4.496335 1.805517 2.372465 3.639732 2.826390 2.398201 3.937549 6.985704 6.312347 5.117246 5.529692 4.543216 4.062162 3.971242 6.123346 6.311309 5.876233 5.601725 6.328541 5.192171 0.980478 0.000000 3.546048 7.730632 4.666080 3.123786 3.630775 3.958214 3.450161 3.827698 4.153618 7.201225 6.585631 5.487860 5.856982 3.363046 2.718425 3.022024 6.074421 6.358296 5.596332 4.856447 5.467724 4.273685 0.981942 1.548778 0.000000 4.386809 4.759213 1.758455 3.722311 3.458773 3.512201 3.377634 4.680780 2.887866 4.077941 3.484812 2.721593 3.251075 3.625923 3.301980 3.510395 3.564257 3.506077 3.089170 2.769061 3.338772 2.929034 3.763048 3.547589 3.281988 0.000000 5.007883 4.696241 2.324475 4.640578 4.340428 4.431814 4.350552 5.598931 3.764532 3.927293 3.541223 3.243085 3.814034 3.179633 3.043749 3.199347 3.012844 3.077499 2.344610 1.799108 2.385505 2.101824 4.316072 4.269238 3.787787 0.983384 0.000000 4.858097 4.684701 2.123027 3.255068 2.877454 3.783347 3.393900 4.188087 3.287108 4.152818 3.607133 2.931284 3.625118 3.642041 3.447763 3.266747 3.335034 3.396229 3.039780 3.091567 3.848631 3.152235 3.306003 3.039791 3.064278 0.969093 1.541954 0.000000 6.303543 6.892138 5.146061 4.457363 4.354677 6.048485 5.402340 5.134307 5.898534 6.510593 6.245900 5.886306 6.628828 2.799260 3.088530 1.828147 4.473129 5.115482 4.202441 4.081068 4.970362 3.512259 2.707086 3.154733 2.948264 3.721558 3.735763 3.029417 0.000000 7.066489 7.599911 6.066287 5.058341 4.982253 6.874109 6.172292 5.618667 6.783612 7.284127 7.070589 6.767769 7.530656 3.381289 3.766051 2.415915 5.113364 5.824589 4.917956 4.871707 5.752178 4.261093 3.182687 3.700221 3.585153 4.683204 4.679508 3.961946 0.965317 0.000000 5.558830 7.175171 4.990395 3.708027 3.784049 5.367654 4.681265 4.357662 5.349312 6.781912 6.378971 5.739096 6.392740 3.054544 3.033705 2.194029 5.066522 5.579050 4.769451 4.504660 5.346270 3.919351 1.723468 2.229902 2.092520 3.581973 3.823244 2.915344 0.991424 1.562780 0.000000 7.140889 4.425667 3.844334 4.241975 3.545049 5.800143 5.166986 4.898786 5.380309 4.304697 4.140936 4.210549 5.133709 4.664938 4.913420 3.925132 2.777505 3.140817 3.104803 4.143837 5.075394 4.236751 4.312110 4.075710 4.559730 3.330203 3.430731 2.452880 2.790717 3.320591 3.173605 0.000000 6.760547 5.262891 4.165690 4.139662 3.641378 5.771023 5.113859 4.830074 5.440642 5.024046 4.817951 4.706184 5.574456 3.893124 4.167174 3.070596 3.199261 3.720081 3.269281 3.909076 4.868641 3.776757 3.610793 3.563801 3.869394 3.236591 3.303390 2.345191 1.811718 2.379300 2.273440 0.979971 0.000000 7.322465 3.834873 3.629103 4.891907 4.184903 6.046792 5.546416 5.629266 5.492320 3.620855 3.610269 4.012075 4.956850 4.521643 4.847558 3.924115 1.794548 2.234853 2.189641 3.482904 4.378527 3.750585 4.898650 4.720876 4.974551 3.157929 3.016536 2.473057 3.205753 3.808496 3.712686 0.983392 1.566083 0.000000 2.775635 7.544095 4.265069 4.204015 4.585904 3.829345 3.759341 5.039685 3.793625 6.836420 6.237591 5.200662 5.423752 2.894147 1.973460 3.090460 5.892474 6.091709 5.202350 4.005389 4.343007 3.476806 2.791257 3.131502 1.819102 2.785897 3.075591 3.118587 3.886194 4.680235 3.361513 5.214672 4.628479 5.303815 0.000000 3.085122 6.570154 3.307779 3.826638 4.025457 3.412130 3.339435 4.742736 3.173352 5.863960 5.256868 4.258724 4.537901 2.958102 2.212754 3.054833 5.066067 5.187318 4.418004 3.403559 3.810281 3.069320 2.936923 3.047448 2.097207 1.813123 2.189312 2.247362 3.689914 4.588192 3.267175 4.512781 4.056631 4.531173 0.980861 0.000000 1.807425 7.947903 4.448220 4.205745 4.713135 3.339504 3.435902 4.969959 3.451358 7.240190 6.551836 5.317480 5.373305 3.851140 2.906875 4.067047 6.618276 6.707924 5.952091 4.779409 5.023083 4.345321 3.193008 3.377614 2.258386 3.257132 3.693933 3.683090 4.747498 5.527327 4.117943 5.909447 5.396038 6.031120 0.981585 1.554518 0.000000 6.322430 4.261440 2.953534 2.701863 1.713549 4.126900 3.466493 3.163836 3.812067 4.288713 3.641564 2.855398 3.550837 6.297431 6.132053 5.695580 4.517563 4.256902 4.822455 5.649897 6.412006 5.864137 4.529803 3.757706 4.794081 3.475964 4.162559 2.828643 4.638704 5.275987 4.416555 2.741236 3.288641 3.230459 5.480371 4.706644 5.761732 0.000000 6.030980 3.693426 2.140330 3.045030 2.155519 3.729040 3.274887 3.619080 3.232614 3.622412 2.853354 1.897254 2.594165 6.301447 6.085681 5.829364 4.306368 3.875033 4.552143 5.331343 5.994833 5.664446 4.893975 4.140273 4.971555 3.076587 3.767221 2.671090 5.050413 5.795610 4.845270 3.141055 3.711940 3.364662 5.336016 4.478768 5.553908 0.975511 0.000000 0.985109 7.953744 4.291227 3.747883 4.337900 1.778022 2.289859 4.314037 2.275695 7.343272 6.476958 4.874223 4.612632 5.805431 4.919474 5.878622 7.475739 7.308988 6.977256 6.157753 6.389221 5.979747 4.145409 3.830834 3.520781 3.918363 4.664768 4.354688 6.135816 6.938107 5.395789 6.614107 6.345262 6.815354 2.959673 2.972461 2.130437 5.518550 5.188382 0.000000 6.500657 4.104423 3.022838 3.077015 2.168769 4.614957 3.949731 3.657301 4.241288 4.076805 3.584905 3.133863 3.971511 5.614336 5.573776 4.961863 3.749203 3.654099 4.071738 4.985374 5.815254 5.170594 4.263235 3.654587 4.531297 3.160215 3.684905 2.357666 3.859726 4.485779 3.800431 1.755306 2.357349 2.297848 5.227291 4.450083 5.668684 0.986039 1.552769 5.791901 0.000000 0.964945 8.893439 5.262075 5.254875 5.830923 3.199719 3.824785 5.834280 3.486027 8.177275 7.370135 5.904841 5.562328 6.068494 5.126147 6.372864 8.253475 8.112738 7.619489 6.490338 6.513903 6.271015 5.159996 5.069953 4.368981 4.754242 5.283245 5.367427 7.007582 7.807307 6.330908 7.745879 7.408075 7.828047 3.292140 3.545600 2.345684 6.921134 6.517126 1.550105 7.110730 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:-4.0482,-.7316,-1.8026;4.4021,-2.2538,-.485;.8097,-1.7155,-1.0155;-1.7816,-1.6446,1.9116;-.8085,-1.8264,1.9799;-2.3154,-2.5454,-.6525;-2.1648,-2.2439,.2713;-2.1976,-2.1387,2.6289;-1.4525,-2.4517,-1.0763;3.878,-1.7784,-1.1413;2.9742,-2.1547,-1.0673;1.2494,-2.5858,-.8738;.8001,-3.2148,-1.4521;-.4429,3.4864,-.7012;-1.1898,2.9186,-.9584;-.2707,3.2305,.2301;3.567,.8502,-.2272;3.678,-.0596,-.5772;2.949,1.2904,-.8407;1.6026,2.0708,-1.8439;1.6354,2.1944,-2.8003;.8999,2.6775,-1.5054;-2.3574,1.0697,1.6887;-2.1568,.1192,1.8218;-2.4256,1.1678,.7141;.1817,-.0826,-.8382;.7511,.5945,-1.2676;.353,.0261,.1094;-.041,2.4587,1.8714;-.0551,3.0554,2.63;-.8948,1.9559,1.9033;1.9024,.4579,1.9613;1.2425,1.1822,1.9458;2.4953,.619,1.1935;-2.2471,1.2578,-1.094;-1.426,.7216,-1.0747;-2.9392,.6438,-1.4218;.8839,-2.0867,1.9137;1.0239,-2.4008,1.0009;-3.4508,-1.4242,-1.4368;1.2594,-1.175,1.9245;-4.0921,-.9081,-2.7503; 0.3516088 0.2780418 0.2309550 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= 1.34D-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= 485 485 485 485 485 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74214834184 -1070.74214834 1 1.067076021433e+03 -5.113780378124e+03 1.683672214579e+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. PT191.400S Tue Nov 5 03:22:33 2024 -19.13318 -19.13097 -19.12983 -19.12856 -19.12795 -19.12333 -19.12326 -19.12225 -19.11929 -19.11501 -19.11405 -19.11230 -19.11199 -19.11051 -1.03347 -1.02406 -1.02338 -1.01908 -1.01625 -1.01473 -1.00918 -1.00770 -1.00583 -1.00199 -0.99847 -0.99498 -0.98930 -0.98719 -0.54915 -0.54207 -0.53832 -0.53732 -0.53660 -0.53309 -0.53014 -0.52897 -0.52802 -0.52611 -0.52414 -0.52239 -0.52010 -0.51736 -0.44191 -0.43316 -0.43128 -0.43028 -0.41606 -0.40893 -0.40523 -0.39924 -0.39444 -0.38786 -0.38388 -0.38187 -0.37674 -0.36752 -0.33401 -0.33074 -0.32929 -0.32855 -0.32667 -0.32291 -0.32281 -0.32082 -0.31907 -0.31772 -0.31683 -0.31528 -0.31441 -0.31095 -0.00388 0.02950 0.03013 0.04085 0.05935 0.06100 0.07264 0.08090 0.08498 0.09638 0.10147 0.10913 0.11079 0.11484 0.12024 0.12638 0.12876 0.13255 0.14127 0.14364 0.15299 0.15711 0.16072 0.16248 0.16959 0.17048 0.17398 0.17913 0.18073 0.18422 0.18726 0.19394 0.19528 0.20385 0.20636 0.21068 0.21752 0.22120 0.22254 0.22592 0.23034 0.23348 0.24182 0.24281 0.24744 0.25296 0.25616 0.25986 0.26071 0.26499 0.26950 0.27163 0.27382 0.27611 0.27742 0.28550 0.28800 0.28814 0.29427 0.29802 0.30107 0.30272 0.30925 0.31784 0.32431 0.33517 0.33614 0.34610 0.36355 0.37562 0.38683 0.40187 0.40887 0.41816 0.44635 0.44931 0.46548 0.46969 0.48032 0.48714 0.50262 0.50860 0.51411 0.51756 0.52753 0.53326 0.53875 0.54845 0.54970 0.56036 0.56874 0.57554 0.58052 0.58099 0.58911 0.60048 0.60348 0.61173 0.62065 0.62578 0.63551 0.64414 0.64531 0.65275 0.66033 0.67277 0.67548 0.68233 0.68870 0.70764 0.70797 0.75560 0.92342 0.93873 0.95186 0.96465 0.97164 0.97904 0.98747 0.99592 0.99944 1.00873 1.01432 1.01562 1.01963 1.03166 1.03561 1.03698 1.04404 1.05563 1.05846 1.06183 1.06964 1.07345 1.07924 1.08800 1.08999 1.10033 1.10246 1.10689 1.11388 1.12024 1.12107 1.12859 1.13885 1.14610 1.14854 1.15910 1.16588 1.17018 1.17690 1.19159 1.21575 1.22918 1.23817 1.25339 1.25779 1.26539 1.27067 1.28223 1.28874 1.29173 1.29907 1.31428 1.31963 1.32503 1.33192 1.33820 1.34413 1.35250 1.35489 1.36400 1.36970 1.37879 1.38729 1.39795 1.40355 1.41285 1.42276 1.43270 1.43785 1.45349 1.45716 1.46571 1.47910 1.48206 1.49005 1.50184 1.50758 1.51893 1.52659 1.53697 1.55237 1.55764 1.57007 1.58831 1.59658 1.60339 1.60784 1.61383 1.63092 1.63801 1.64594 1.65306 1.67585 1.67811 1.69445 1.70277 1.71803 1.72960 1.73080 1.74168 1.76007 1.76836 1.77321 1.78334 1.79233 1.81257 1.82095 1.83000 1.84111 1.85691 1.86702 1.87925 2.02526 2.03026 2.03456 2.04031 2.04374 2.05147 2.11790 2.16819 2.21028 2.23343 2.24638 2.26247 2.28874 2.29254 2.31892 2.32397 2.33403 2.34050 2.34850 2.37133 2.38174 2.40410 2.41323 2.42524 2.45149 2.46437 2.48550 2.52944 2.55905 2.58673 2.59510 2.59692 2.61052 2.61569 2.64479 2.67119 2.69824 2.69985 2.71153 2.71938 2.73197 2.73500 2.74708 2.75550 2.76732 2.77012 2.78183 2.80564 2.81663 2.82054 2.83808 2.84856 2.86002 2.86740 2.89897 2.92611 3.06693 3.07271 3.07526 3.07849 3.08231 3.08949 3.09708 3.09846 3.10068 3.10668 3.11121 3.11748 3.12761 3.12887 3.13150 3.13962 3.14413 3.14529 3.14906 3.15739 3.16082 3.16487 3.17426 3.17678 3.17850 3.18595 3.19701 3.21037 3.28967 3.30285 3.30828 3.31062 3.31872 3.32375 3.33126 3.33491 3.34066 3.35199 3.36404 3.37622 3.39269 3.40188 3.68569 3.68968 3.70360 3.70794 3.71844 3.72673 3.73084 3.74050 3.75275 3.75678 3.76309 3.77298 3.79770 3.80590 3.90400 3.90452 3.91035 3.92319 3.93016 3.93175 3.93911 3.94044 3.94599 3.95515 3.96692 3.97133 4.00074 4.01648 5.00617 5.00963 5.01777 5.03363 5.03826 5.03932 5.04509 5.04749 5.05600 5.06237 5.07851 5.09005 5.10051 5.24848 5.36556 5.38030 5.40473 5.41742 5.42384 5.43120 5.43528 5.45165 5.46728 5.47144 5.48692 5.50526 5.52995 5.54058 5.64860 5.65601 5.66134 5.66567 5.67559 5.67961 5.69198 5.70327 5.71006 5.73954 5.75823 5.76538 5.77253 5.78573 49.87288 49.88231 49.89337 49.91180 49.91238 49.92417 49.92588 49.93131 49.93926 49.94789 49.95514 49.95983 49.96349 49.98652 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 -0.754840 0.309562 0.389033 -0.770617 0.435004 -0.662378 0.375694 0.337248 0.296288 -0.727715 0.410416 -0.735102 0.339690 -0.684149 0.347032 0.353590 -0.784620 0.403130 0.387986 -0.796525 0.341713 0.419964 -0.827947 0.422798 0.404758 -0.700921 0.446876 0.340806 -0.763529 0.336507 0.437357 -0.843262 0.399001 0.416719 -0.859168 0.356384 0.466547 -0.816846 0.391628 0.413273 0.425542 0.323072 -0.00000 -0.8504 -4.6753 -4.2259 6.3592 -136.7864 -99.6139 -82.7019 0.0507 -3.2762 7.4406 -30.4190 6.7535 23.6655 0.0507 -3.2762 7.4406 14.4147 -56.8192 -54.4890 26.7073 -49.5710 -1.1021 -55.3181 15.9949 13.5221 -0.5041 -3715.9051 -2342.7858 -1088.5135 -189.4722 125.4974 -40.9293 186.6029 -9.7629 18.7984 -908.3046 -715.8646 -436.2703 -101.7838 -64.0157 165.2512 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF73 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7421483 RMSD=1.528e-09 Dipole=1.5394659,-0.9494379,-1.7286217 Quadrupole=15.8325783,-12.2907219,-3.5418564,-8.675632,-1.8331835,13.187124 PG=C01 [X(H28O14)] 0 2.1060086245 2.7123047912 -2.882692995 0 -0.1310549797 -4.9239075349 0.6022966527 0 0.7820486832 -1.734368519 -0.9690573088 0 -1.8682330646 0.7973319749 -2.3306703575 0 -2.0435729835 -0.0958930155 -1.9356948048 0 0.6576845703 0.4216337377 -3.4028219621 0 -0.2501673479 0.5785403819 -3.0589990938 0 -2.5784002072 0.9538125046 -2.9654913165 0 1.0025928609 -0.2885499839 -2.8463872478 0 0.6074094001 -4.3095871 0.6957472921 0 0.5916243544 -3.7655268963 -0.1213217698 0 0.5318442522 -2.5614993501 -1.4423325874 0 1.1000936992 -2.6117586979 -2.221051706 0 0.9936115632 2.2207101118 2.6421970088 0 1.2766060004 2.4886970518 1.7508509965 0 0.0330459979 2.0515015714 2.5363958385 0 -0.0661959509 -2.4831649506 2.7088800457 0 0.2000030775 -3.122205521 2.0136440335 0 0.6361063452 -1.8058941955 2.7209481429 0 1.8214500167 -0.3883121746 2.6029826989 0 2.7769413904 -0.4643745984 2.7136130061 0 1.6000546666 0.5680614837 2.7155922998 0 -1.3814401948 2.7494048429 -0.4068729238 0 -1.6064164428 2.0734950499 -1.0805704566 0 -0.4000904669 2.7400980392 -0.374077502 0 0.7930219998 -0.2900025683 0.0338642179 0 1.2168926273 -0.4357500497 0.9091561291 0 -0.1553751256 -0.2541014401 0.2298122385 0 -1.6775323341 1.6361728336 2.0428942937 0 -2.3827806642 2.0721051437 2.5372871047 0 -1.6661844758 2.0638035429 1.148509616 0 -2.1084917661 -1.0618649348 1.4745915235 0 -1.9735248432 -0.1189606412 1.7049364687 0 -1.3909727719 -1.5548202379 1.9319995314 0 1.383995107 2.4207679621 -0.2185133875 0 1.2444704108 1.4500103497 -0.2027035882 0 1.7281831181 2.6095059849 -1.1181916488 0 -2.1606273789 -1.6410587039 -1.2042501555 0 -1.2925370636 -2.0428232173 -1.3956289462 0 1.6319605434 1.8814460286 -3.1180494865 0 -2.1367002251 -1.4430213003 -0.2385991435 0 3.0369658035 2.5339733531 -3.0633436156 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 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF73/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 CONF73 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 1292.3227941909 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) -0.0460198227 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.686849 0.000000 5.018742 3.670977 0.000000 4.445947 6.659780 3.909922 0.000000 5.099197 5.780039 3.406336 0.992270 0.000000 2.759592 6.725912 3.253771 2.769642 3.117224 0.000000 3.183646 6.610311 3.283729 1.787867 2.221031 0.983376 0.000000 5.004282 7.298370 4.743910 0.965309 1.564737 3.308582 2.360136 0.000000 3.197495 5.887709 2.379790 3.112354 3.185216 0.965889 1.538329 3.792250 0.000000 8.022344 0.965118 3.071453 6.431845 5.630934 6.259812 6.223130 7.159429 5.373232 0.000000 7.202835 1.545230 2.209190 5.634874 4.868514 5.320237 5.311260 6.356927 4.436693 0.981760 0.000000 5.689081 3.193887 0.985260 4.222708 3.599360 3.571895 3.617320 4.934678 2.712798 2.762772 1.788386 0.000000 5.458506 3.851371 1.561556 4.521601 4.036539 3.285388 3.564179 5.176756 2.407872 3.410729 2.449201 0.965317 0.000000 5.657164 7.514761 5.359903 5.911478 5.962234 6.315994 6.061959 6.768343 6.034983 6.825145 6.605578 6.306040 6.856769 0.000000 4.712498 7.631998 5.047452 5.423057 5.594132 5.587142 5.395776 6.281785 5.377991 6.912144 6.564263 6.021260 6.466979 0.972831 0.000000 5.839551 7.240442 5.213638 5.373652 5.378034 6.190392 5.792950 6.188322 5.948968 6.646904 6.419758 6.112189 6.746695 0.981077 1.534491 0.000000 7.935809 3.224767 3.848043 6.277425 5.584010 6.805495 6.532711 7.093834 6.067919 2.800405 3.176039 4.194801 5.067642 4.822248 5.238354 4.539031 0.000000 7.851655 2.312495 3.340865 6.205920 5.457974 6.488942 6.295227 7.008940 5.682751 1.820084 2.263914 3.516857 4.359285 5.437981 5.719297 5.202729 0.981116 0.000000 7.346804 3.846976 3.693583 6.210262 5.638183 6.516357 6.314966 7.091165 5.782030 3.220363 3.452628 4.232578 5.028724 4.043211 4.449139 3.908611 0.975741 1.556644 0.000000 6.307728 5.327912 3.956222 6.273790 5.968543 6.170904 6.106099 7.222734 5.511453 4.526349 4.509976 4.769738 5.360539 2.737490 3.049617 3.025808 2.821849 3.232736 1.851619 0.000000 6.469937 5.727262 4.376590 6.972399 6.707399 6.533532 6.601069 7.933673 5.838907 4.854308 4.869299 5.168199 5.636842 3.224135 3.449427 3.726929 3.486971 3.767577 2.526441 0.964877 0.000000 6.016192 6.133880 4.421194 6.127508 5.945698 6.192293 6.063773 7.062790 5.659184 5.371832 5.276836 5.312585 5.893358 1.761933 2.173519 2.165230 3.476553 4.008858 2.562204 0.988103 1.565564 0.000000 4.277074 7.839745 5.010086 2.783622 3.297186 4.307233 3.609183 3.347147 4.567714 7.416243 6.813139 5.739211 6.179913 3.900925 3.433504 3.339262 6.230375 6.544897 5.882560 5.400278 6.112115 4.837082 0.000000 4.175862 7.346589 4.496335 1.805517 2.372465 3.639732 2.826390 2.398201 3.937549 6.985704 6.312347 5.117246 5.529692 4.543216 4.062162 3.971242 6.123346 6.311309 5.876233 5.601725 6.328541 5.192171 0.980478 0.000000 3.546048 7.730632 4.666080 3.123786 3.630775 3.958214 3.450161 3.827698 4.153618 7.201225 6.585631 5.487860 5.856982 3.363046 2.718425 3.022024 6.074421 6.358296 5.596332 4.856447 5.467724 4.273685 0.981942 1.548778 0.000000 4.386809 4.759213 1.758455 3.722311 3.458773 3.512201 3.377634 4.680780 2.887866 4.077941 3.484812 2.721593 3.251075 3.625923 3.301980 3.510395 3.564257 3.506077 3.089170 2.769061 3.338772 2.929034 3.763048 3.547589 3.281988 0.000000 5.007883 4.696241 2.324475 4.640578 4.340428 4.431814 4.350552 5.598931 3.764532 3.927293 3.541223 3.243085 3.814034 3.179633 3.043749 3.199347 3.012844 3.077499 2.344610 1.799108 2.385505 2.101824 4.316072 4.269238 3.787787 0.983384 0.000000 4.858097 4.684701 2.123027 3.255068 2.877454 3.783347 3.393900 4.188087 3.287108 4.152818 3.607133 2.931284 3.625118 3.642041 3.447763 3.266747 3.335034 3.396229 3.039780 3.091567 3.848631 3.152235 3.306003 3.039791 3.064278 0.969093 1.541954 0.000000 6.303543 6.892138 5.146061 4.457363 4.354677 6.048485 5.402340 5.134307 5.898534 6.510593 6.245900 5.886306 6.628828 2.799260 3.088530 1.828147 4.473129 5.115482 4.202441 4.081068 4.970362 3.512259 2.707086 3.154733 2.948264 3.721558 3.735763 3.029417 0.000000 7.066489 7.599911 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4.868641 3.776757 3.610793 3.563801 3.869394 3.236591 3.303390 2.345191 1.811718 2.379300 2.273440 0.979971 0.000000 7.322465 3.834873 3.629103 4.891907 4.184903 6.046792 5.546416 5.629266 5.492320 3.620855 3.610269 4.012075 4.956850 4.521643 4.847558 3.924115 1.794548 2.234853 2.189641 3.482904 4.378527 3.750585 4.898650 4.720876 4.974551 3.157929 3.016536 2.473057 3.205753 3.808496 3.712686 0.983392 1.566083 0.000000 2.775635 7.544095 4.265069 4.204015 4.585904 3.829345 3.759341 5.039685 3.793625 6.836420 6.237591 5.200662 5.423752 2.894147 1.973460 3.090460 5.892474 6.091709 5.202350 4.005389 4.343007 3.476806 2.791257 3.131502 1.819102 2.785897 3.075591 3.118587 3.886194 4.680235 3.361513 5.214672 4.628479 5.303815 0.000000 3.085122 6.570154 3.307779 3.826638 4.025457 3.412130 3.339435 4.742736 3.173352 5.863960 5.256868 4.258724 4.537901 2.958102 2.212754 3.054833 5.066067 5.187318 4.418004 3.403559 3.810281 3.069320 2.936923 3.047448 2.097207 1.813123 2.189312 2.247362 3.689914 4.588192 3.267175 4.512781 4.056631 4.531173 0.980861 0.000000 1.807425 7.947903 4.448220 4.205745 4.713135 3.339504 3.435902 4.969959 3.451358 7.240190 6.551836 5.317480 5.373305 3.851140 2.906875 4.067047 6.618276 6.707924 5.952091 4.779409 5.023083 4.345321 3.193008 3.377614 2.258386 3.257132 3.693933 3.683090 4.747498 5.527327 4.117943 5.909447 5.396038 6.031120 0.981585 1.554518 0.000000 6.322430 4.261440 2.953534 2.701863 1.713549 4.126900 3.466493 3.163836 3.812067 4.288713 3.641564 2.855398 3.550837 6.297431 6.132053 5.695580 4.517563 4.256902 4.822455 5.649897 6.412006 5.864137 4.529803 3.757706 4.794081 3.475964 4.162559 2.828643 4.638704 5.275987 4.416555 2.741236 3.288641 3.230459 5.480371 4.706644 5.761732 0.000000 6.030980 3.693426 2.140330 3.045030 2.155519 3.729040 3.274887 3.619080 3.232614 3.622412 2.853354 1.897254 2.594165 6.301447 6.085681 5.829364 4.306368 3.875033 4.552143 5.331343 5.994833 5.664446 4.893975 4.140273 4.971555 3.076587 3.767221 2.671090 5.050413 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6.513903 6.271015 5.159996 5.069953 4.368981 4.754242 5.283245 5.367427 7.007582 7.807307 6.330908 7.745879 7.408075 7.828047 3.292140 3.545600 2.345684 6.921134 6.517126 1.550105 7.110730 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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0.3516088 0.2780418 0.2309550 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= 1.34D-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= 485 485 485 485 485 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74214834184 -1070.74214834 1 1.067076021433e+03 -5.113780378124e+03 1.683672214579e+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. PT13423.300S Tue Nov 5 03:54:49 2024 -19.13318 -19.13097 -19.12983 -19.12856 -19.12795 -19.12333 -19.12326 -19.12225 -19.11929 -19.11501 -19.11405 -19.11230 -19.11199 -19.11051 -1.03347 -1.02406 -1.02338 -1.01908 -1.01625 -1.01473 -1.00918 -1.00770 -1.00583 -1.00199 -0.99847 -0.99498 -0.98930 -0.98719 -0.54915 -0.54207 -0.53832 -0.53732 -0.53660 -0.53309 -0.53014 -0.52897 -0.52802 -0.52611 -0.52414 -0.52239 -0.52010 -0.51736 -0.44191 -0.43316 -0.43128 -0.43028 -0.41606 -0.40893 -0.40523 -0.39924 -0.39444 -0.38786 -0.38388 -0.38187 -0.37674 -0.36752 -0.33401 -0.33074 -0.32929 -0.32855 -0.32667 -0.32291 -0.32281 -0.32082 -0.31907 -0.31772 -0.31683 -0.31528 -0.31441 -0.31095 -0.00388 0.02950 0.03013 0.04085 0.05935 0.06100 0.07264 0.08090 0.08498 0.09638 0.10147 0.10913 0.11079 0.11484 0.12024 0.12638 0.12876 0.13255 0.14127 0.14364 0.15299 0.15711 0.16072 0.16248 0.16959 0.17048 0.17398 0.17913 0.18073 0.18422 0.18726 0.19394 0.19528 0.20385 0.20636 0.21068 0.21752 0.22120 0.22254 0.22592 0.23034 0.23348 0.24182 0.24281 0.24744 0.25296 0.25616 0.25986 0.26071 0.26499 0.26950 0.27163 0.27382 0.27611 0.27742 0.28550 0.28800 0.28814 0.29427 0.29802 0.30107 0.30272 0.30925 0.31784 0.32431 0.33517 0.33614 0.34610 0.36355 0.37562 0.38683 0.40187 0.40887 0.41816 0.44635 0.44931 0.46548 0.46969 0.48032 0.48714 0.50262 0.50860 0.51411 0.51756 0.52753 0.53326 0.53875 0.54845 0.54970 0.56036 0.56874 0.57554 0.58052 0.58099 0.58911 0.60048 0.60348 0.61173 0.62065 0.62578 0.63551 0.64414 0.64531 0.65275 0.66033 0.67277 0.67548 0.68233 0.68870 0.70764 0.70797 0.75560 0.92342 0.93873 0.95186 0.96465 0.97164 0.97904 0.98747 0.99592 0.99944 1.00873 1.01432 1.01562 1.01963 1.03166 1.03561 1.03698 1.04404 1.05563 1.05846 1.06183 1.06964 1.07345 1.07924 1.08800 1.08999 1.10033 1.10246 1.10689 1.11388 1.12024 1.12107 1.12859 1.13885 1.14610 1.14854 1.15910 1.16588 1.17018 1.17690 1.19159 1.21575 1.22918 1.23817 1.25339 1.25779 1.26539 1.27067 1.28223 1.28874 1.29173 1.29907 1.31428 1.31963 1.32503 1.33192 1.33820 1.34413 1.35250 1.35489 1.36400 1.36970 1.37879 1.38729 1.39795 1.40355 1.41285 1.42276 1.43270 1.43785 1.45349 1.45716 1.46571 1.47910 1.48206 1.49005 1.50184 1.50758 1.51893 1.52659 1.53697 1.55237 1.55764 1.57007 1.58831 1.59658 1.60339 1.60784 1.61383 1.63092 1.63801 1.64594 1.65306 1.67585 1.67811 1.69445 1.70277 1.71803 1.72960 1.73080 1.74168 1.76007 1.76836 1.77321 1.78334 1.79233 1.81257 1.82095 1.83000 1.84111 1.85691 1.86702 1.87925 2.02526 2.03026 2.03456 2.04031 2.04374 2.05147 2.11790 2.16819 2.21028 2.23343 2.24638 2.26247 2.28874 2.29254 2.31892 2.32397 2.33403 2.34050 2.34850 2.37133 2.38174 2.40410 2.41323 2.42524 2.45149 2.46437 2.48550 2.52944 2.55905 2.58673 2.59510 2.59692 2.61052 2.61569 2.64479 2.67119 2.69824 2.69985 2.71153 2.71938 2.73197 2.73500 2.74708 2.75550 2.76732 2.77012 2.78183 2.80564 2.81663 2.82054 2.83808 2.84856 2.86002 2.86740 2.89897 2.92611 3.06693 3.07271 3.07526 3.07849 3.08231 3.08949 3.09708 3.09846 3.10068 3.10668 3.11121 3.11748 3.12761 3.12887 3.13150 3.13962 3.14413 3.14529 3.14906 3.15739 3.16082 3.16487 3.17426 3.17678 3.17850 3.18595 3.19701 3.21037 3.28967 3.30285 3.30828 3.31062 3.31872 3.32375 3.33126 3.33491 3.34066 3.35199 3.36404 3.37622 3.39269 3.40188 3.68569 3.68968 3.70360 3.70794 3.71844 3.72673 3.73084 3.74050 3.75275 3.75678 3.76309 3.77298 3.79770 3.80590 3.90400 3.90452 3.91035 3.92319 3.93016 3.93175 3.93911 3.94044 3.94599 3.95515 3.96692 3.97133 4.00074 4.01648 5.00617 5.00963 5.01777 5.03363 5.03826 5.03932 5.04509 5.04749 5.05600 5.06237 5.07851 5.09005 5.10051 5.24848 5.36556 5.38030 5.40473 5.41742 5.42384 5.43120 5.43528 5.45165 5.46728 5.47144 5.48692 5.50526 5.52995 5.54058 5.64860 5.65601 5.66134 5.66567 5.67559 5.67961 5.69198 5.70327 5.71006 5.73954 5.75823 5.76538 5.77253 5.78573 49.87288 49.88231 49.89337 49.91180 49.91238 49.92417 49.92588 49.93131 49.93926 49.94789 49.95514 49.95983 49.96349 49.98652 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 -0.754840 0.309562 0.389033 -0.770617 0.435004 -0.662378 0.375694 0.337248 0.296288 -0.727715 0.410416 -0.735102 0.339690 -0.684149 0.347032 0.353590 -0.784620 0.403130 0.387986 -0.796525 0.341713 0.419964 -0.827947 0.422798 0.404758 -0.700921 0.446876 0.340806 -0.763529 0.336507 0.437357 -0.843262 0.399001 0.416719 -0.859168 0.356384 0.466547 -0.816846 0.391628 0.413273 0.425542 0.323072 -0.00000 -0.8504 -4.6753 -4.2259 6.3592 -136.7864 -99.6139 -82.7019 0.0507 -3.2762 7.4406 -30.4190 6.7535 23.6655 0.0507 -3.2762 7.4406 14.4147 -56.8192 -54.4890 26.7073 -49.5710 -1.1021 -55.3181 15.9949 13.5221 -0.5041 -3715.9051 -2342.7858 -1088.5135 -189.4722 125.4974 -40.9293 186.6029 -9.7629 18.7984 -908.3046 -715.8646 -436.2703 -101.7838 -64.0157 165.2512 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF73 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7421483 RMSD=1.528e-09 Dipole=1.5394659,-0.9494379,-1.7286217 Quadrupole=15.8325783,-12.2907219,-3.5418564,-8.675632,-1.8331835,13.187124 PG=C01 [X(H28O14)] 0 2.1060086245 2.7123047912 -2.882692995 0 -0.1310549797 -4.9239075349 0.6022966527 0 0.7820486832 -1.734368519 -0.9690573088 0 -1.8682330646 0.7973319749 -2.3306703575 0 -2.0435729835 -0.0958930155 -1.9356948048 0 0.6576845703 0.4216337377 -3.4028219621 0 -0.2501673479 0.5785403819 -3.0589990938 0 -2.5784002072 0.9538125046 -2.9654913165 0 1.0025928609 -0.2885499839 -2.8463872478 0 0.6074094001 -4.3095871 0.6957472921 0 0.5916243544 -3.7655268963 -0.1213217698 0 0.5318442522 -2.5614993501 -1.4423325874 0 1.1000936992 -2.6117586979 -2.221051706 0 0.9936115632 2.2207101118 2.6421970088 0 1.2766060004 2.4886970518 1.7508509965 0 0.0330459979 2.0515015714 2.5363958385 0 -0.0661959509 -2.4831649506 2.7088800457 0 0.2000030775 -3.122205521 2.0136440335 0 0.6361063452 -1.8058941955 2.7209481429 0 1.8214500167 -0.3883121746 2.6029826989 0 2.7769413904 -0.4643745984 2.7136130061 0 1.6000546666 0.5680614837 2.7155922998 0 -1.3814401948 2.7494048429 -0.4068729238 0 -1.6064164428 2.0734950499 -1.0805704566 0 -0.4000904669 2.7400980392 -0.374077502 0 0.7930219998 -0.2900025683 0.0338642179 0 1.2168926273 -0.4357500497 0.9091561291 0 -0.1553751256 -0.2541014401 0.2298122385 0 -1.6775323341 1.6361728336 2.0428942937 0 -2.3827806642 2.0721051437 2.5372871047 0 -1.6661844758 2.0638035429 1.148509616 0 -2.1084917661 -1.0618649348 1.4745915235 0 -1.9735248432 -0.1189606412 1.7049364687 0 -1.3909727719 -1.5548202379 1.9319995314 0 1.383995107 2.4207679621 -0.2185133875 0 1.2444704108 1.4500103497 -0.2027035882 0 1.7281831181 2.6095059849 -1.1181916488 0 -2.1606273789 -1.6410587039 -1.2042501555 0 -1.2925370636 -2.0428232173 -1.3956289462 0 1.6319605434 1.8814460286 -3.1180494865 0 -2.1367002251 -1.4430213003 -0.2385991435 0 3.0369658035 2.5339733531 -3.0633436156 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:2.106,2.7123,-2.8827;-.1311,-4.9239,.6023;.782,-1.7344,-.9691;-1.8682,.7973,-2.3307;-2.0436,-.0959,-1.9357;.6577,.4216,-3.4028;-.2502,.5785,-3.059;-2.5784,.9538,-2.9655;1.0026,-.2885,-2.8464;.6074,-4.3096,.6957;.5916,-3.7655,-.1213;.5318,-2.5615,-1.4423;1.1001,-2.6118,-2.2211;.9936,2.2207,2.6422;1.2766,2.4887,1.7509;.033,2.0515,2.5364;-.0662,-2.4832,2.7089;.2,-3.1222,2.0136;.6361,-1.8059,2.7209;1.8215,-.3883,2.603;2.7769,-.4644,2.7136;1.6001,.5681,2.7156;-1.3814,2.7494,-.4069;-1.6064,2.0735,-1.0806;-.4001,2.7401,-.3741;.793,-.29,.0339;1.2169,-.4358,.9092;-.1554,-.2541,.2298;-1.6775,1.6362,2.0429;-2.3828,2.0721,2.5373;-1.6662,2.0638,1.1485;-2.1085,-1.0619,1.4746;-1.9735,-.119,1.7049;-1.391,-1.5548,1.932;1.384,2.4208,-.2185;1.2445,1.45,-.2027;1.7282,2.6095,-1.1182;-2.1606,-1.6411,-1.2043;-1.2925,-2.0428,-1.3956;1.632,1.8814,-3.118;-2.1367,-1.443,-.2386;3.037,2.534,-3.0633; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF73/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 CONF73 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 1292.3227941909 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) -0.0460198227 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.686849 0.000000 5.018742 3.670977 0.000000 4.445947 6.659780 3.909922 0.000000 5.099197 5.780039 3.406336 0.992270 0.000000 2.759592 6.725912 3.253771 2.769642 3.117224 0.000000 3.183646 6.610311 3.283729 1.787867 2.221031 0.983376 0.000000 5.004282 7.298370 4.743910 0.965309 1.564737 3.308582 2.360136 0.000000 3.197495 5.887709 2.379790 3.112354 3.185216 0.965889 1.538329 3.792250 0.000000 8.022344 0.965118 3.071453 6.431845 5.630934 6.259812 6.223130 7.159429 5.373232 0.000000 7.202835 1.545230 2.209190 5.634874 4.868514 5.320237 5.311260 6.356927 4.436693 0.981760 0.000000 5.689081 3.193887 0.985260 4.222708 3.599360 3.571895 3.617320 4.934678 2.712798 2.762772 1.788386 0.000000 5.458506 3.851371 1.561556 4.521601 4.036539 3.285388 3.564179 5.176756 2.407872 3.410729 2.449201 0.965317 0.000000 5.657164 7.514761 5.359903 5.911478 5.962234 6.315994 6.061959 6.768343 6.034983 6.825145 6.605578 6.306040 6.856769 0.000000 4.712498 7.631998 5.047452 5.423057 5.594132 5.587142 5.395776 6.281785 5.377991 6.912144 6.564263 6.021260 6.466979 0.972831 0.000000 5.839551 7.240442 5.213638 5.373652 5.378034 6.190392 5.792950 6.188322 5.948968 6.646904 6.419758 6.112189 6.746695 0.981077 1.534491 0.000000 7.935809 3.224767 3.848043 6.277425 5.584010 6.805495 6.532711 7.093834 6.067919 2.800405 3.176039 4.194801 5.067642 4.822248 5.238354 4.539031 0.000000 7.851655 2.312495 3.340865 6.205920 5.457974 6.488942 6.295227 7.008940 5.682751 1.820084 2.263914 3.516857 4.359285 5.437981 5.719297 5.202729 0.981116 0.000000 7.346804 3.846976 3.693583 6.210262 5.638183 6.516357 6.314966 7.091165 5.782030 3.220363 3.452628 4.232578 5.028724 4.043211 4.449139 3.908611 0.975741 1.556644 0.000000 6.307728 5.327912 3.956222 6.273790 5.968543 6.170904 6.106099 7.222734 5.511453 4.526349 4.509976 4.769738 5.360539 2.737490 3.049617 3.025808 2.821849 3.232736 1.851619 0.000000 6.469937 5.727262 4.376590 6.972399 6.707399 6.533532 6.601069 7.933673 5.838907 4.854308 4.869299 5.168199 5.636842 3.224135 3.449427 3.726929 3.486971 3.767577 2.526441 0.964877 0.000000 6.016192 6.133880 4.421194 6.127508 5.945698 6.192293 6.063773 7.062790 5.659184 5.371832 5.276836 5.312585 5.893358 1.761933 2.173519 2.165230 3.476553 4.008858 2.562204 0.988103 1.565564 0.000000 4.277074 7.839745 5.010086 2.783622 3.297186 4.307233 3.609183 3.347147 4.567714 7.416243 6.813139 5.739211 6.179913 3.900925 3.433504 3.339262 6.230375 6.544897 5.882560 5.400278 6.112115 4.837082 0.000000 4.175862 7.346589 4.496335 1.805517 2.372465 3.639732 2.826390 2.398201 3.937549 6.985704 6.312347 5.117246 5.529692 4.543216 4.062162 3.971242 6.123346 6.311309 5.876233 5.601725 6.328541 5.192171 0.980478 0.000000 3.546048 7.730632 4.666080 3.123786 3.630775 3.958214 3.450161 3.827698 4.153618 7.201225 6.585631 5.487860 5.856982 3.363046 2.718425 3.022024 6.074421 6.358296 5.596332 4.856447 5.467724 4.273685 0.981942 1.548778 0.000000 4.386809 4.759213 1.758455 3.722311 3.458773 3.512201 3.377634 4.680780 2.887866 4.077941 3.484812 2.721593 3.251075 3.625923 3.301980 3.510395 3.564257 3.506077 3.089170 2.769061 3.338772 2.929034 3.763048 3.547589 3.281988 0.000000 5.007883 4.696241 2.324475 4.640578 4.340428 4.431814 4.350552 5.598931 3.764532 3.927293 3.541223 3.243085 3.814034 3.179633 3.043749 3.199347 3.012844 3.077499 2.344610 1.799108 2.385505 2.101824 4.316072 4.269238 3.787787 0.983384 0.000000 4.858097 4.684701 2.123027 3.255068 2.877454 3.783347 3.393900 4.188087 3.287108 4.152818 3.607133 2.931284 3.625118 3.642041 3.447763 3.266747 3.335034 3.396229 3.039780 3.091567 3.848631 3.152235 3.306003 3.039791 3.064278 0.969093 1.541954 0.000000 6.303543 6.892138 5.146061 4.457363 4.354677 6.048485 5.402340 5.134307 5.898534 6.510593 6.245900 5.886306 6.628828 2.799260 3.088530 1.828147 4.473129 5.115482 4.202441 4.081068 4.970362 3.512259 2.707086 3.154733 2.948264 3.721558 3.735763 3.029417 0.000000 7.066489 7.599911 6.066287 5.058341 4.982253 6.874109 6.172292 5.618667 6.783612 7.284127 7.070589 6.767769 7.530656 3.381289 3.766051 2.415915 5.113364 5.824589 4.917956 4.871707 5.752178 4.261093 3.182687 3.700221 3.585153 4.683204 4.679508 3.961946 0.965317 0.000000 5.558830 7.175171 4.990395 3.708027 3.784049 5.367654 4.681265 4.357662 5.349312 6.781912 6.378971 5.739096 6.392740 3.054544 3.033705 2.194029 5.066522 5.579050 4.769451 4.504660 5.346270 3.919351 1.723468 2.229902 2.092520 3.581973 3.823244 2.915344 0.991424 1.562780 0.000000 7.140889 4.425667 3.844334 4.241975 3.545049 5.800143 5.166986 4.898786 5.380309 4.304697 4.140936 4.210549 5.133709 4.664938 4.913420 3.925132 2.777505 3.140817 3.104803 4.143837 5.075394 4.236751 4.312110 4.075710 4.559730 3.330203 3.430731 2.452880 2.790717 3.320591 3.173605 0.000000 6.760547 5.262891 4.165690 4.139662 3.641378 5.771023 5.113859 4.830074 5.440642 5.024046 4.817951 4.706184 5.574456 3.893124 4.167174 3.070596 3.199261 3.720081 3.269281 3.909076 4.868641 3.776757 3.610793 3.563801 3.869394 3.236591 3.303390 2.345191 1.811718 2.379300 2.273440 0.979971 0.000000 7.322465 3.834873 3.629103 4.891907 4.184903 6.046792 5.546416 5.629266 5.492320 3.620855 3.610269 4.012075 4.956850 4.521643 4.847558 3.924115 1.794548 2.234853 2.189641 3.482904 4.378527 3.750585 4.898650 4.720876 4.974551 3.157929 3.016536 2.473057 3.205753 3.808496 3.712686 0.983392 1.566083 0.000000 2.775635 7.544095 4.265069 4.204015 4.585904 3.829345 3.759341 5.039685 3.793625 6.836420 6.237591 5.200662 5.423752 2.894147 1.973460 3.090460 5.892474 6.091709 5.202350 4.005389 4.343007 3.476806 2.791257 3.131502 1.819102 2.785897 3.075591 3.118587 3.886194 4.680235 3.361513 5.214672 4.628479 5.303815 0.000000 3.085122 6.570154 3.307779 3.826638 4.025457 3.412130 3.339435 4.742736 3.173352 5.863960 5.256868 4.258724 4.537901 2.958102 2.212754 3.054833 5.066067 5.187318 4.418004 3.403559 3.810281 3.069320 2.936923 3.047448 2.097207 1.813123 2.189312 2.247362 3.689914 4.588192 3.267175 4.512781 4.056631 4.531173 0.980861 0.000000 1.807425 7.947903 4.448220 4.205745 4.713135 3.339504 3.435902 4.969959 3.451358 7.240190 6.551836 5.317480 5.373305 3.851140 2.906875 4.067047 6.618276 6.707924 5.952091 4.779409 5.023083 4.345321 3.193008 3.377614 2.258386 3.257132 3.693933 3.683090 4.747498 5.527327 4.117943 5.909447 5.396038 6.031120 0.981585 1.554518 0.000000 6.322430 4.261440 2.953534 2.701863 1.713549 4.126900 3.466493 3.163836 3.812067 4.288713 3.641564 2.855398 3.550837 6.297431 6.132053 5.695580 4.517563 4.256902 4.822455 5.649897 6.412006 5.864137 4.529803 3.757706 4.794081 3.475964 4.162559 2.828643 4.638704 5.275987 4.416555 2.741236 3.288641 3.230459 5.480371 4.706644 5.761732 0.000000 6.030980 3.693426 2.140330 3.045030 2.155519 3.729040 3.274887 3.619080 3.232614 3.622412 2.853354 1.897254 2.594165 6.301447 6.085681 5.829364 4.306368 3.875033 4.552143 5.331343 5.994833 5.664446 4.893975 4.140273 4.971555 3.076587 3.767221 2.671090 5.050413 5.795610 4.845270 3.141055 3.711940 3.364662 5.336016 4.478768 5.553908 0.975511 0.000000 0.985109 7.953744 4.291227 3.747883 4.337900 1.778022 2.289859 4.314037 2.275695 7.343272 6.476958 4.874223 4.612632 5.805431 4.919474 5.878622 7.475739 7.308988 6.977256 6.157753 6.389221 5.979747 4.145409 3.830834 3.520781 3.918363 4.664768 4.354688 6.135816 6.938107 5.395789 6.614107 6.345262 6.815354 2.959673 2.972461 2.130437 5.518550 5.188382 0.000000 6.500657 4.104423 3.022838 3.077015 2.168769 4.614957 3.949731 3.657301 4.241288 4.076805 3.584905 3.133863 3.971511 5.614336 5.573776 4.961863 3.749203 3.654099 4.071738 4.985374 5.815254 5.170594 4.263235 3.654587 4.531297 3.160215 3.684905 2.357666 3.859726 4.485779 3.800431 1.755306 2.357349 2.297848 5.227291 4.450083 5.668684 0.986039 1.552769 5.791901 0.000000 0.964945 8.893439 5.262075 5.254875 5.830923 3.199719 3.824785 5.834280 3.486027 8.177275 7.370135 5.904841 5.562328 6.068494 5.126147 6.372864 8.253475 8.112738 7.619489 6.490338 6.513903 6.271015 5.159996 5.069953 4.368981 4.754242 5.283245 5.367427 7.007582 7.807307 6.330908 7.745879 7.408075 7.828047 3.292140 3.545600 2.345684 6.921134 6.517126 1.550105 7.110730 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:-4.0482,-.7316,-1.8026;4.4021,-2.2538,-.485;.8097,-1.7155,-1.0155;-1.7816,-1.6446,1.9116;-.8085,-1.8264,1.9799;-2.3154,-2.5454,-.6525;-2.1648,-2.2439,.2713;-2.1976,-2.1387,2.6289;-1.4525,-2.4517,-1.0763;3.878,-1.7784,-1.1413;2.9742,-2.1547,-1.0673;1.2494,-2.5858,-.8738;.8001,-3.2148,-1.4521;-.4429,3.4864,-.7012;-1.1898,2.9186,-.9584;-.2707,3.2305,.2301;3.567,.8502,-.2272;3.678,-.0596,-.5772;2.949,1.2904,-.8407;1.6026,2.0708,-1.8439;1.6354,2.1944,-2.8003;.8999,2.6775,-1.5054;-2.3574,1.0697,1.6887;-2.1568,.1192,1.8218;-2.4256,1.1678,.7141;.1817,-.0826,-.8382;.7511,.5945,-1.2676;.353,.0261,.1094;-.041,2.4587,1.8714;-.0551,3.0554,2.63;-.8948,1.9559,1.9033;1.9024,.4579,1.9613;1.2425,1.1822,1.9458;2.4953,.619,1.1935;-2.2471,1.2578,-1.094;-1.426,.7216,-1.0747;-2.9392,.6438,-1.4218;.8839,-2.0867,1.9137;1.0239,-2.4008,1.0009;-3.4508,-1.4242,-1.4368;1.2594,-1.175,1.9245;-4.0921,-.9081,-2.7503; 0.3516088 0.2780418 0.2309550 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 8.08D-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= 871 871 871 871 871 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75307331218 -1070.77982217553 -0.026748863344 -1070.77993319076 -0.000111015228 -1070.77995326306 -0.000020072301 -1070.77996379921 -0.000010536155 -1070.77996388673 -0.000000087520 -1070.77996389731 -0.000000010582 -1070.77996389796 -0.000000000648 -1070.77996390 8 1.066979180387e+03 -5.114171280502e+03 1.684122142447e+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. PT3271S Tue Nov 5 04:01:41 2024 -19.13272 -19.13070 -19.12949 -19.12821 -19.12759 -19.12314 -19.12312 -19.12205 -19.11920 -19.11468 -19.11392 -19.11215 -19.11185 -19.11020 -1.03241 -1.02310 -1.02241 -1.01806 -1.01524 -1.01366 -1.00815 -1.00664 -1.00475 -1.00094 -0.99736 -0.99392 -0.98818 -0.98612 -0.54801 -0.54095 -0.53721 -0.53622 -0.53546 -0.53196 -0.52901 -0.52787 -0.52691 -0.52506 -0.52308 -0.52131 -0.51902 -0.51624 -0.44186 -0.43314 -0.43132 -0.43031 -0.41609 -0.40908 -0.40522 -0.39934 -0.39463 -0.38796 -0.38401 -0.38199 -0.37692 -0.36777 -0.33413 -0.33094 -0.32944 -0.32861 -0.32680 -0.32317 -0.32294 -0.32103 -0.31927 -0.31788 -0.31691 -0.31547 -0.31462 -0.31122 -0.00451 0.02834 0.02901 0.03927 0.05778 0.05943 0.07134 0.07954 0.08384 0.09490 0.10004 0.10773 0.10975 0.11387 0.11898 0.12505 0.12712 0.13100 0.13972 0.14232 0.15174 0.15524 0.15849 0.16026 0.16783 0.16826 0.17089 0.17725 0.17859 0.18038 0.18373 0.19050 0.19176 0.20008 0.20292 0.20670 0.21262 0.21762 0.21884 0.22099 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1.87925 1.88884 1.90529 1.93762 1.95620 1.97333 1.99562 2.00217 2.05048 2.06899 2.08740 2.12016 2.13000 2.17200 2.18282 2.18609 2.20065 2.21596 2.22015 2.24465 2.24807 2.25415 2.26956 2.29239 2.30095 2.30802 2.31478 2.32920 2.34930 2.36635 2.37003 2.39501 2.68830 2.70033 2.71477 2.72159 2.74433 2.74752 2.75955 2.76847 2.78609 2.79223 2.79935 2.81365 2.82176 2.82503 2.84359 2.86318 2.86797 2.88998 2.89863 2.91269 2.92685 2.94387 2.95214 2.96904 2.97096 2.99236 3.00981 3.05225 3.11303 3.12668 3.13829 3.15573 3.16385 3.16729 3.17114 3.17620 3.18995 3.20381 3.21041 3.22445 3.23912 3.24605 3.24846 3.26848 3.27010 3.27968 3.29577 3.30005 3.30362 3.30987 3.32190 3.33137 3.33544 3.34651 3.35239 3.35966 3.37316 3.38013 3.38930 3.39342 3.40493 3.41004 3.42006 3.42377 3.43211 3.44351 3.44529 3.45562 3.46205 3.46797 3.47359 3.48400 3.48764 3.49218 3.49980 3.50703 3.51039 3.51603 3.52030 3.53702 3.54036 3.54536 3.55523 3.56435 3.57287 3.58011 3.58210 3.59185 3.59781 3.61231 3.61956 3.63681 3.65124 3.66007 3.66565 3.68028 3.69420 3.74712 3.78873 3.81922 3.82712 3.83205 3.84415 3.84999 3.90750 3.92923 3.93878 3.95067 3.95363 3.97967 3.99669 4.00415 4.02390 4.04683 4.05968 4.06838 4.07989 4.08988 4.10080 4.11688 4.13250 4.14437 4.14864 4.15689 4.16082 4.16434 4.17911 4.18576 4.20698 4.21117 4.21773 4.23362 4.23452 4.24358 4.25033 4.26391 4.28825 4.29335 4.31572 4.32047 4.32408 4.32858 4.35233 4.36570 4.37155 4.37219 4.37877 4.38989 4.39981 4.41018 4.42061 4.43708 4.44429 4.45981 4.63832 4.64388 4.64852 4.64965 4.65518 4.65617 4.71471 4.72378 4.74879 4.76384 4.77157 4.77773 4.79094 4.81374 4.83936 4.85155 4.86184 4.86643 4.88137 4.88280 4.88561 4.90065 4.90841 4.91545 4.92493 4.94009 4.95553 4.98472 5.02755 5.02989 5.03185 5.04064 5.05834 5.06490 5.06884 5.07600 5.09490 5.12367 5.13159 5.14926 5.16126 5.17111 5.17450 5.18741 5.19144 5.19952 5.20307 5.21434 5.22590 5.23428 5.24758 5.26479 5.26805 5.27606 5.28007 5.28917 5.29121 5.30099 5.30533 5.31699 5.32299 5.32683 5.33067 5.33368 5.33874 5.34940 5.35448 5.35815 5.36623 5.37063 5.37080 5.38616 5.38983 5.39710 5.39875 5.40317 5.42091 5.42312 5.42923 5.43582 5.44067 5.44648 5.45567 5.45995 5.46407 5.46821 5.47276 5.48194 5.48499 5.48845 5.50284 5.51642 5.51985 5.54823 5.55719 5.57740 5.57827 5.57978 5.58155 5.58492 5.58615 5.59143 5.59586 5.59824 5.59914 5.60026 5.60648 5.61923 5.62414 5.63174 5.63482 5.64779 5.64942 5.66279 5.66897 5.68678 5.69817 5.70384 5.71161 5.71528 5.72297 5.73711 5.73846 5.75363 5.76962 5.77435 5.80218 5.80702 5.82257 5.84615 5.89285 5.90503 5.91903 5.93626 5.94969 5.96405 5.97050 5.98883 5.99797 6.01622 6.94075 6.94620 6.95358 6.95651 6.95891 6.97332 6.97694 6.98385 6.99282 7.00721 7.01076 7.01734 7.02409 7.03133 7.03445 7.04476 7.05034 7.05706 7.06134 7.06873 7.07609 7.10342 7.11553 7.12655 7.13661 7.14803 7.15519 7.18363 14.36359 14.36556 14.36986 14.37510 14.38544 14.38606 14.38786 14.39005 14.39345 14.39478 14.39777 14.40043 14.40101 14.40354 14.40639 14.41092 14.41205 14.41557 14.41934 14.42040 14.42611 14.43081 14.43578 14.44136 14.44512 14.45044 14.45199 14.45742 14.46416 14.47410 14.47549 14.48004 14.48210 14.48421 14.49856 14.50332 14.51232 14.51601 14.52641 14.53701 14.55397 14.58996 14.66606 14.67189 14.67649 14.67797 14.68350 14.69068 14.69710 14.70026 14.70491 14.70797 14.70953 14.71983 14.72854 14.77385 15.05064 15.05590 15.06291 15.06663 15.06699 15.07150 15.07357 15.07953 15.08130 15.08159 15.08446 15.08786 15.09602 15.13343 50.00848 50.01514 50.01943 50.03095 50.03508 50.04680 50.05236 50.05674 50.05957 50.07614 50.08728 50.10208 50.10996 50.11563 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 -0.808686 0.289065 0.467531 -0.807066 0.504693 -0.734905 0.448153 0.305641 0.293885 -0.777829 0.477141 -0.767565 0.305398 -0.746908 0.324019 0.411027 -0.847257 0.448171 0.405748 -0.796186 0.282836 0.482645 -0.925046 0.461417 0.446890 -0.733403 0.459767 0.349041 -0.808174 0.303249 0.509876 -0.925761 0.450808 0.472199 -0.875364 0.422441 0.459279 -0.889762 0.386328 0.497608 0.484899 0.294157 -0.00000 -0.8319 -4.4709 -4.0542 6.0924 -134.1114 -98.1523 -81.9917 0.1072 -3.3012 7.0842 -29.3597 6.5995 22.7601 0.1072 -3.3012 7.0842 13.0599 -53.9959 -51.9654 25.8026 -47.6815 -1.2101 -53.4745 15.6048 13.1003 -0.1374 -3652.2533 -2312.6803 -1082.0429 -185.0767 122.6934 -37.6493 180.0983 -11.3208 16.8331 -900.8920 -707.6284 -432.8044 -100.0950 -61.9410 159.9951 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF73 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7799639 RMSD=6.673e-09 Dipole=1.4779744,-0.9025169,-1.657229 Quadrupole=15.2128836,-11.8734855,-3.3393981,-8.4127201,-1.6494514,12.7254652 PG=C01 [X(H28O14)] 0 2.1060086245 2.7123047912 -2.882692995 0 -0.1310549797 -4.9239075349 0.6022966527 0 0.7820486832 -1.734368519 -0.9690573088 0 -1.8682330646 0.7973319749 -2.3306703575 0 -2.0435729835 -0.0958930155 -1.9356948048 0 0.6576845703 0.4216337377 -3.4028219621 0 -0.2501673479 0.5785403819 -3.0589990938 0 -2.5784002072 0.9538125046 -2.9654913165 0 1.0025928609 -0.2885499839 -2.8463872478 0 0.6074094001 -4.3095871 0.6957472921 0 0.5916243544 -3.7655268963 -0.1213217698 0 0.5318442522 -2.5614993501 -1.4423325874 0 1.1000936992 -2.6117586979 -2.221051706 0 0.9936115632 2.2207101118 2.6421970088 0 1.2766060004 2.4886970518 1.7508509965 0 0.0330459979 2.0515015714 2.5363958385 0 -0.0661959509 -2.4831649506 2.7088800457 0 0.2000030775 -3.122205521 2.0136440335 0 0.6361063452 -1.8058941955 2.7209481429 0 1.8214500167 -0.3883121746 2.6029826989 0 2.7769413904 -0.4643745984 2.7136130061 0 1.6000546666 0.5680614837 2.7155922998 0 -1.3814401948 2.7494048429 -0.4068729238 0 -1.6064164428 2.0734950499 -1.0805704566 0 -0.4000904669 2.7400980392 -0.374077502 0 0.7930219998 -0.2900025683 0.0338642179 0 1.2168926273 -0.4357500497 0.9091561291 0 -0.1553751256 -0.2541014401 0.2298122385 0 -1.6775323341 1.6361728336 2.0428942937 0 -2.3827806642 2.0721051437 2.5372871047 0 -1.6661844758 2.0638035429 1.148509616 0 -2.1084917661 -1.0618649348 1.4745915235 0 -1.9735248432 -0.1189606412 1.7049364687 0 -1.3909727719 -1.5548202379 1.9319995314 0 1.383995107 2.4207679621 -0.2185133875 0 1.2444704108 1.4500103497 -0.2027035882 0 1.7281831181 2.6095059849 -1.1181916488 0 -2.1606273789 -1.6410587039 -1.2042501555 0 -1.2925370636 -2.0428232173 -1.3956289462 0 1.6319605434 1.8814460286 -3.1180494865 0 -2.1367002251 -1.4430213003 -0.2385991435 0 3.0369658035 2.5339733531 -3.0633436156