Gaussian 16 GINC-GALAPAGAR APULGAR Optimization bialaphos CONF15 water EM64L-G16RevC.01 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 86 86 602 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C11H22N3O6P)] C1[X(C11H22N3O6P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 301.1079609999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;8;9;10;2;3;4;5;6;7;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nP0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3184,-.1631,.58;2.8565,1.2314,-.0341;1.1355,.004,1.5012;-1.1059,-2.1081,-1.444;-3.2333,1.2929,-.8278;-.5752,3.9477,-1.9788;.6747,2.1198,-1.7309;-1.5238,-1.4795,.6779;.1077,-4.3413,.2557;-1.2335,1.2728,.2206;1.6315,-2.6585,-.5936;.3928,-2.9141,.2587;1.985,-1.1986,-.8665;-.7985,-2.1146,-.2538;-2.6914,-.6961,.3631;3.7743,-.8027,1.4084;-2.3871,.7069,-.1588;-3.5842,-.5772,1.5933;-.9634,2.6663,-.0395;-.1557,3.2971,1.0929;-.2056,2.8553,-1.3384;2.475,-3.1619,-.1176;1.4943,-3.1435,-1.5635;.6003,-2.6291,1.2912;1.1988,-.7009,-1.4403;2.8814,-1.1634,-1.4898;-3.2495,-1.2027,-.4251;-1.1851,-1.4674,1.6289;4.6047,-.926,.7144;3.5419,-1.7725,1.848;4.0772,-.1288,2.2099;-.1758,-4.6229,-.6761;-.6782,-4.5342,.865;-3.0593,-.0998,2.4217;-4.4706,.0123,1.3673;-3.9118,-1.5643,1.9164;-1.913,3.1947,-.1148;-.5199,.7349,.7108;2.1856,1.6527,-.6043;.0247,4.3514,.8872;-.7157,3.2286,2.024;.8074,2.8082,1.2296;-.0255,4.0846,-2.7672; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5011686/Gau-2066.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5011686/" chk=/home/apulgar/almacen/pesticidas/10_herbicides/bialaphos/gaussian/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=31/1,2,3 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=31/1,2,3 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 bialaphos CONF15 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 31 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 2 3 13 16 39 14 17 21 43 21 14 15 28 12 32 33 17 19 38 12 13 22 23 14 24 25 26 17 18 27 29 30 31 34 35 36 20 21 37 40 41 42 1.6161 1.5085 1.8099 1.793 0.9761 1.2292 1.2276 1.3191 0.9708 1.2124 1.3408 1.4409 1.0096 1.4554 1.0138 1.013 1.3398 1.4431 1.0192 1.5252 1.5267 1.0916 1.093 1.5234 1.0911 1.0932 1.0924 1.5275 1.5247 1.0906 1.0892 1.0898 1.0901 1.0908 1.0882 1.0891 1.5273 1.5156 1.0893 1.0892 1.0888 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 13 1 21 14 14 15 12 12 32 17 17 19 12 12 12 13 13 22 9 9 9 11 11 14 1 1 1 11 11 25 4 4 8 8 8 8 17 17 18 1 1 1 29 29 30 5 5 10 15 15 15 34 34 35 10 10 10 20 20 21 19 19 19 40 40 41 6 6 7 1 1 1 1 1 1 2 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 3 13 16 13 16 16 39 43 15 28 28 32 33 33 19 38 38 13 22 23 22 23 23 11 14 24 14 24 24 11 25 26 25 26 26 8 12 12 17 18 27 18 27 27 29 30 31 30 31 31 10 15 15 34 35 36 35 36 36 20 21 37 21 37 37 40 41 42 41 42 42 7 19 19 113.4248 104.555 102.2995 114.0149 113.2119 108.3438 111.44 110.6341 122.9661 118.6013 118.1113 109.2102 109.7229 106.4388 121.1971 121.076 117.7247 116.6233 107.8574 108.636 109.8768 107.1441 106.2255 108.7999 111.1473 107.1769 111.0503 109.3055 109.2675 116.5464 106.9536 106.6463 111.2615 108.8277 106.019 122.3426 121.6045 115.9692 114.3674 109.9151 108.6619 108.7076 106.3603 108.6451 111.413 109.3044 110.1676 108.5969 109.0591 108.2293 123.1096 119.1628 117.5627 111.412 110.5886 110.1736 108.2138 108.4307 107.9167 111.3548 111.6249 108.5257 108.6317 108.1755 108.4267 110.3272 109.6429 112.0546 107.9107 108.1701 108.6247 123.2783 112.285 124.3877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3 13 16 2 2 2 3 3 3 16 16 16 2 2 2 3 3 3 13 13 13 43 43 15 15 28 28 14 14 14 28 28 28 32 32 32 33 33 33 19 19 38 38 17 17 17 38 38 38 13 13 13 22 22 22 23 23 23 12 12 12 22 22 22 23 23 23 9 9 11 11 24 24 8 8 18 18 27 27 8 8 8 17 17 17 27 27 27 10 10 10 21 21 21 37 37 37 10 10 20 20 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 2 2 2 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 21 21 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 17 17 17 17 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 39 39 39 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 7 19 4 12 4 12 17 18 27 17 18 27 11 14 24 11 14 24 5 15 5 15 20 21 37 20 21 37 9 14 24 9 14 24 9 14 24 1 25 26 1 25 26 1 25 26 4 8 4 8 4 8 5 10 5 10 5 10 34 35 36 34 35 36 34 35 36 40 41 42 40 41 42 40 41 42 6 7 6 7 6 7 -63.9234 60.8774 173.7947 172.229 -62.5958 50.4994 -63.3458 61.8294 174.9246 63.6896 -171.1353 -58.04 -58.4362 -178.4578 62.7417 179.137 59.1154 -59.685 51.6403 -68.3813 172.8182 -2.2552 175.2973 -2.4182 -179.1372 -175.78 7.5011 -79.8542 157.5576 38.7892 93.5382 -29.0499 -147.8184 -67.2331 55.3491 174.6826 176.4543 -60.9635 58.37 5.5758 -169.7096 -174.984 9.7307 144.8218 -93.5769 25.8589 -34.6366 86.9648 -153.5995 172.1369 49.4962 -71.1318 -63.7333 173.626 52.998 51.0037 -71.637 167.7349 59.8721 -63.0957 -179.5526 -63.2193 173.8129 57.356 -178.2095 58.8227 -57.6342 -72.8052 103.94 48.4677 -134.787 169.1182 -14.1365 157.7342 -26.7877 -79.0239 96.4541 37.7962 -146.7257 59.6468 -179.9589 -60.742 -66.2261 54.1681 173.385 178.4256 -61.1801 58.0367 -179.0898 -60.3752 60.3205 57.5842 176.2987 -63.0056 -59.9179 58.7967 179.4924 143.8978 -38.5817 -92.9384 84.582 24.4035 -158.076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 623 A 602 A 946 623 2142.6279357571 43 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=131 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= 602 RedAO= T EigKep= 5.09D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 Berny optimization. local minimum Step number 44 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00119 0.00127 0.00267 0.00414 0.00427 0.00483 0.00569 0.00797 0.00911 0.01178 0.01475 0.01602 0.02024 0.02520 0.02768 0.03257 0.03508 0.03859 0.04013 0.04458 0.04663 0.04831 0.04882 0.04911 0.05178 0.05225 0.05290 0.05590 0.05683 0.05740 0.05795 0.05842 0.05963 0.06016 0.06286 0.06393 0.06474 0.06577 0.07425 0.08466 0.08677 0.09041 0.09119 0.09940 0.11782 0.12509 0.14647 0.14865 0.15713 0.15837 0.15949 0.15990 0.16005 0.16023 0.16036 0.16075 0.16079 0.16103 0.16211 0.16285 0.16375 0.17422 0.17614 0.18532 0.18881 0.19194 0.19943 0.20368 0.21086 0.22613 0.23604 0.23784 0.24315 0.24866 0.25782 0.26199 0.26652 0.26880 0.28810 0.29272 0.29687 0.30101 0.30315 0.31412 0.32635 0.34471 0.34487 0.34552 0.34658 0.34692 0.34743 0.34776 0.34805 0.34841 0.34888 0.34903 0.34921 0.34952 0.34982 0.35061 0.35195 0.37443 0.38846 0.39545 0.40176 0.43920 0.44995 0.45430 0.46035 0.46318 0.51934 0.53251 0.53701 0.56507 0.59295 0.63072 0.72596 0.89371 0.91959 0.98653 1.60210 5.01890 -6.74885732e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.06880 2.87219 3.43781 3.39561 1.86464 2.34583 2.34388 2.52104 1.83985 2.30575 2.54455 2.74859 1.91381 2.77731 1.92414 1.92226 2.54230 2.75421 1.93272 2.89813 2.90221 2.06536 2.06831 2.89864 2.06104 2.06848 2.06628 2.90070 2.89874 2.05774 2.06219 2.06267 2.06325 2.06624 2.06202 2.06293 2.89457 2.88254 2.05732 2.06329 2.06238 2.06051 1.96749 1.81532 1.79235 1.98247 1.98070 1.90936 1.95812 1.91342 2.16781 2.04513 2.05996 1.89745 1.90846 1.85629 2.11754 2.11099 2.05221 2.02217 1.88332 1.88696 1.92216 1.87541 1.86785 1.90608 1.94370 1.87770 1.92327 1.91196 1.90040 2.04091 1.85127 1.84253 1.94724 1.90880 1.86254 2.15387 2.10953 2.01931 1.99857 1.92863 1.87576 1.89848 1.84493 1.91460 1.92130 1.89731 1.90192 1.91489 1.91904 1.90914 2.14536 2.07281 2.06268 1.93013 1.92379 1.91519 1.89723 1.89923 1.89773 1.93852 1.93593 1.88780 1.90423 1.91634 1.88006 1.91737 1.90696 1.93808 1.89697 1.89994 1.90400 2.14194 1.96669 2.17411 -1.12020 1.03495 3.02501 2.99362 -1.10557 0.86693 -1.14421 1.03979 3.01229 1.08867 -3.01052 -1.03802 -1.01447 -3.11236 1.09139 3.13967 1.04178 -1.03765 0.90580 -1.19209 3.01166 -0.02698 3.08407 -0.05403 3.12059 -3.03859 0.13604 -1.71235 2.41991 0.33130 1.27097 -0.87995 -2.96856 -1.15648 0.97159 3.05284 3.10686 -1.04825 1.03300 0.03791 -3.02933 -3.02681 0.18913 2.66601 -1.49630 0.56189 -0.54996 1.57092 -2.65407 3.04381 0.90347 -1.18696 -1.07589 3.06695 0.97652 0.93868 -1.20167 2.99109 1.08770 -1.04728 -3.10372 -1.05546 3.09275 1.03631 -3.08414 1.06407 -0.99237 -1.04520 2.06427 1.07288 -2.10083 -3.11288 -0.00341 2.74892 -0.46386 -1.36721 1.70319 0.68770 -2.52509 1.02903 3.12742 -1.06629 -1.17891 0.91947 3.00895 3.09407 -1.09073 0.99875 -3.13481 -1.05528 1.04568 1.00906 3.08859 -1.09364 -1.04765 1.03188 3.13283 2.30464 -0.86816 -1.83768 1.27271 0.24173 -2.93106 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 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-0.00009 0.00017 0.00030 0.00022 0.00002 0.00015 0.00007 0.00014 0.00015 0.00015 0.00015 0.00017 0.00017 0.00013 0.00015 0.00015 0.00004 -0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00000 -0.00002 0.00000 -0.00003 -0.00003 -0.00005 -0.00002 -0.00005 -0.00011 -0.00004 -0.00003 0.00005 -0.00003 0.00005 0.00005 0.00006 0.00003 0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00001 0.00010 0.00009 0.00008 0.00011 0.00011 0.00010 0.00007 0.00007 0.00006 -0.00013 0.00002 -0.00008 0.00008 -0.00006 0.00009 -0.00009 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00005 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00002 0.00004 0.00001 0.00001 0.00006 0.00000 -0.00000 0.00001 0.00003 0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00004 0.00006 -0.00007 0.00001 -0.00001 -0.00004 0.00015 -0.00007 0.00003 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00005 -0.00003 -0.00002 -0.00003 -0.00002 0.00007 -0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00002 0.00003 0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00027 -0.00020 -0.00024 -0.00010 -0.00009 -0.00008 -0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00002 -0.00077 -0.00079 -0.00078 -0.00076 -0.00079 -0.00078 -0.00074 -0.00077 -0.00076 0.00002 0.00009 0.00002 0.00001 -0.00010 -0.00011 -0.00048 -0.00046 -0.00048 -0.00037 -0.00035 -0.00037 0.00015 0.00013 0.00014 0.00012 0.00010 0.00011 -0.00003 -0.00005 -0.00001 -0.00004 0.00031 0.00028 0.00027 0.00029 0.00026 0.00025 -0.00004 -0.00005 0.00002 -0.00003 -0.00005 0.00002 -0.00002 -0.00003 0.00004 0.00025 0.00019 0.00022 0.00025 0.00019 0.00022 0.00024 0.00018 0.00021 0.00037 0.00038 0.00038 0.00039 0.00031 0.00032 -0.00014 -0.00012 -0.00014 -0.00012 -0.00014 -0.00012 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00004 0.00002 0.00003 0.00001 0.00007 0.00008 0.00006 0.00005 0.00006 0.00004 -0.00011 -0.00003 -0.00014 -0.00007 -0.00011 -0.00004 3.06871 2.87220 3.43781 3.39562 1.86463 2.34582 2.34387 2.52104 1.83985 2.30577 2.54461 2.74860 1.91381 2.77727 1.92414 1.92226 2.54233 2.75422 1.93270 2.89815 2.90225 2.06537 2.06832 2.89870 2.06104 2.06847 2.06629 2.90073 2.89876 2.05774 2.06220 2.06267 2.06326 2.06624 2.06203 2.06294 2.89456 2.88255 2.05733 2.06329 2.06239 2.06052 1.96753 1.81538 1.79228 1.98248 1.98069 1.90932 1.95827 1.91335 2.16784 2.04510 2.05998 1.89746 1.90848 1.85630 2.11754 2.11099 2.05221 2.02215 1.88333 1.88696 1.92218 1.87541 1.86786 1.90610 1.94373 1.87775 1.92324 1.91194 1.90037 2.04089 1.85134 1.84252 1.94722 1.90881 1.86253 2.15390 2.10954 2.01927 1.99857 1.92864 1.87577 1.89845 1.84492 1.91461 1.92132 1.89733 1.90193 1.91489 1.91901 1.90912 2.14533 2.07285 2.06267 1.93013 1.92379 1.91518 1.89724 1.89923 1.89773 1.93851 1.93588 1.88782 1.90423 1.91636 1.88006 1.91737 1.90698 1.93808 1.89697 1.89995 1.90398 2.14193 1.96672 2.17410 -1.12047 1.03476 3.02477 2.99352 -1.10566 0.86685 -1.14421 1.03979 3.01230 1.08863 -3.01054 -1.03804 -1.01524 -3.11315 1.09060 3.13891 1.04099 -1.03844 0.90506 -1.19286 3.01090 -0.02697 3.08415 -0.05402 3.12060 -3.03869 0.13593 -1.71284 2.41945 0.33081 1.27060 -0.88030 -2.96893 -1.15633 0.97172 3.05298 3.10698 -1.04815 1.03311 0.03788 -3.02939 -3.02682 0.18909 2.66631 -1.49603 0.56216 -0.54967 1.57118 -2.65382 3.04378 0.90341 -1.18694 -1.07592 3.06690 0.97654 0.93866 -1.20170 2.99113 1.08795 -1.04709 -3.10349 -1.05521 3.09294 1.03653 -3.08390 1.06424 -0.99216 -1.04483 2.06465 1.07326 -2.10044 -3.11257 -0.00309 2.74879 -0.46397 -1.36735 1.70308 0.68755 -2.52521 1.02896 3.12735 -1.06635 -1.17897 0.91941 3.00890 3.09402 -1.09077 0.99871 -3.13479 -1.05525 1.04568 1.00913 3.08867 -1.09358 -1.04760 1.03194 3.13288 2.30453 -0.86820 -1.83782 1.27264 0.24163 -2.93110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000012 0.001580 0.000317 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.596400e-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 1 1 1 1 2 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 2 3 13 16 39 14 17 21 43 21 14 15 28 12 32 33 17 19 38 12 13 22 23 14 24 25 26 17 18 27 29 30 31 34 35 36 20 21 37 40 41 42 1.6239 1.5199 1.8192 1.7969 0.9867 1.2414 1.2403 1.3341 0.9736 1.2201 1.3465 1.4545 1.0127 1.4697 1.0182 1.0172 1.3453 1.4575 1.0227 1.5336 1.5358 1.0929 1.0945 1.5339 1.0907 1.0946 1.0934 1.535 1.5339 1.0889 1.0913 1.0915 1.0918 1.0934 1.0912 1.0917 1.5317 1.5254 1.0887 1.0918 1.0914 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 13 1 21 14 14 15 12 12 32 17 17 19 12 12 12 13 13 22 9 9 9 11 11 14 1 1 1 11 11 25 4 4 8 8 8 8 17 17 18 1 1 1 29 29 30 5 5 10 15 15 15 34 34 35 10 10 10 20 20 21 19 19 19 40 40 41 6 6 7 1 1 1 1 1 1 2 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 3 13 16 13 16 16 39 43 15 28 28 32 33 33 19 38 38 13 22 23 22 23 23 11 14 24 14 24 24 11 25 26 25 26 26 8 12 12 17 18 27 18 27 27 29 30 31 30 31 31 10 15 15 34 35 36 35 36 36 20 21 37 21 37 37 40 41 42 41 42 42 7 19 19 112.7289 104.01 102.6941 113.5873 113.4855 109.398 112.1922 109.6308 124.2063 117.1773 118.0272 108.716 109.3464 106.3578 121.3264 120.9508 117.5829 115.8621 107.9064 108.1146 110.1318 107.4532 107.0201 109.2106 111.366 107.5845 110.1955 109.5474 108.8849 116.9356 106.07 105.5693 111.5688 109.3664 106.7158 123.4077 120.867 115.6979 114.5097 110.5022 107.4732 108.7748 105.7065 109.6987 110.0822 108.7077 108.9723 109.7153 109.9529 109.3857 122.92 118.7634 118.1829 110.5885 110.2248 109.7321 108.7035 108.8177 108.7319 111.0688 110.9204 108.163 109.1043 109.7981 107.7193 109.8571 109.261 111.0438 108.6883 108.8587 109.0914 122.7243 112.683 124.5676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3 13 16 2 2 2 3 3 3 16 16 16 2 2 2 3 3 3 13 13 13 43 43 15 15 28 28 14 14 14 28 28 28 32 32 32 33 33 33 19 19 38 38 17 17 17 38 38 38 13 13 13 22 22 22 23 23 23 12 12 12 22 22 22 23 23 23 9 9 11 11 24 24 8 8 18 18 27 27 8 8 8 17 17 17 27 27 27 10 10 10 21 21 21 37 37 37 10 10 20 20 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 2 2 2 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 21 21 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 17 17 17 17 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 39 39 39 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 7 19 4 12 4 12 17 18 27 17 18 27 11 14 24 11 14 24 5 15 5 15 20 21 37 20 21 37 9 14 24 9 14 24 9 14 24 1 25 26 1 25 26 1 25 26 4 8 4 8 4 8 5 10 5 10 5 10 34 35 36 34 35 36 34 35 36 40 41 42 40 41 42 40 41 42 6 7 6 7 6 -64.1825 59.2983 173.3205 171.5219 -63.3442 49.6716 -65.5583 59.5756 172.5914 62.3762 -172.4898 -59.4741 -58.125 -178.3252 62.532 179.8899 59.6897 -59.4531 51.8985 -68.3017 172.5555 -1.5459 176.704 -3.0959 178.7968 -174.0984 7.7943 -98.1107 138.6507 18.982 72.8212 -50.4175 -170.0862 -66.2614 55.6682 174.9151 178.0101 -60.0603 59.1866 2.1721 -173.568 -173.4236 10.8363 152.7508 -85.7319 32.1942 -31.5104 90.0068 -152.0671 174.3976 51.7648 -68.0081 -61.6439 175.7233 55.9504 53.7824 -68.8504 171.3768 62.3208 -60.0047 -177.83 -60.4732 177.2014 59.3761 -176.708 60.9665 -56.8588 -59.8855 118.2738 61.4718 -120.3689 -178.355 -0.1957 157.5017 -26.5772 -78.3353 97.5858 39.4021 -144.6768 58.959 179.1877 -61.0939 -67.5467 52.682 172.4004 177.2772 -62.4941 57.2243 -179.6113 -60.463 59.9128 57.8147 176.963 -62.6612 -60.0259 59.1224 179.4982 132.0459 -49.7421 -105.2911 72.9209 13.8504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0568439152 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.1079609999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;8;9;10;2;3;4;5;6;7;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nP0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3184,-.1631,.58;2.8565,1.2314,-.0341;1.1355,.004,1.5012;-1.1059,-2.1081,-1.4439;-3.2333,1.2929,-.8278;-.5752,3.9477,-1.9788;.6747,2.1198,-1.7309;-1.5238,-1.4795,.6779;.1077,-4.3413,.2557;-1.2335,1.2728,.2206;1.6315,-2.6585,-.5936;.3928,-2.9141,.2587;1.985,-1.1986,-.8665;-.7985,-2.1146,-.2538;-2.6914,-.6961,.3631;3.7743,-.8027,1.4084;-2.3871,.7069,-.1588;-3.5842,-.5772,1.5933;-.9634,2.6663,-.0395;-.1557,3.2971,1.0929;-.2056,2.8553,-1.3384;2.475,-3.1619,-.1176;1.4943,-3.1435,-1.5635;.6003,-2.6291,1.2912;1.1988,-.7009,-1.4403;2.8814,-1.1634,-1.4898;-3.2495,-1.2027,-.4251;-1.1851,-1.4674,1.6289;4.6047,-.926,.7144;3.5419,-1.7725,1.848;4.0772,-.1288,2.2099;-.1758,-4.6229,-.676;-.6782,-4.5342,.865;-3.0593,-.0998,2.4217;-4.4706,.0123,1.3673;-3.9118,-1.5643,1.9164;-1.913,3.1947,-.1148;-.5199,.7349,.7108;2.1856,1.6527,-.6043;.0247,4.3514,.8872;-.7157,3.2286,2.024;.8074,2.8082,1.2296;-.0256,4.0846,-2.7672; 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3.506224 6.442982 5.184093 6.674810 1.629381 0.000000 5.635193 6.441569 4.268879 4.770691 3.559521 6.448355 6.117015 2.712967 5.766742 3.209760 6.093142 4.944000 6.005994 4.030881 2.174430 6.963432 2.800641 1.093407 4.352319 4.865631 5.619469 6.799089 6.712240 4.566734 5.576137 7.063835 3.068959 2.544186 7.882854 6.881900 7.166002 6.250296 5.337593 0.000000 6.742892 7.377657 5.561138 4.827567 2.815514 6.299656 6.404786 3.399008 6.514269 3.671513 6.883056 5.788503 6.774127 4.521995 2.168166 8.262909 2.672316 1.091175 4.671475 5.590658 5.760407 7.750298 7.272687 5.710327 6.107008 7.778615 2.513974 3.723184 9.078911 8.247267 8.569063 6.749696 6.082727 1.775214 0.000000 6.436882 7.425736 5.259035 4.153013 4.023355 7.396674 6.989273 2.715882 5.186518 4.291480 6.078759 4.746207 6.345103 3.693556 2.162278 7.746122 3.445566 1.091658 5.589821 6.367389 6.615259 6.838013 6.478904 4.643142 5.882552 7.410413 2.473302 2.998096 8.587953 7.506180 8.147725 5.489480 4.586387 1.776875 1.774107 0.000000 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4.219020 2.937648 0.000000 5.029641 4.147313 4.574044 7.489676 4.842462 3.162572 3.402085 6.086007 8.903121 3.403772 7.409570 7.458075 6.135741 6.899000 5.827972 6.281000 4.538489 6.315329 2.162061 1.091844 2.706311 7.983047 8.097523 7.105018 5.699772 6.556156 6.613855 5.789846 6.818331 7.056525 6.006875 9.338980 9.130477 5.836161 6.429127 7.349840 2.492351 3.660666 3.639395 0.000000 4.664307 4.361806 3.712818 6.836162 4.380027 4.197684 4.107832 5.036477 7.976039 2.713885 6.887838 6.608806 5.879524 6.063647 4.816479 5.911320 3.813021 5.005653 2.154109 1.091365 3.438261 7.442501 7.684690 6.099865 5.519846 6.550078 5.764653 4.579460 6.682787 6.462361 5.636580 8.521640 8.043641 4.338335 5.217992 5.989923 2.477368 2.797395 4.032624 1.773929 0.000000 3.317519 2.661057 2.883091 6.368132 4.795225 3.821360 2.931895 4.925202 7.383510 2.736144 5.842188 5.935235 4.619834 5.622588 5.062923 4.545485 4.074930 5.702471 2.175914 1.090377 2.763047 6.319748 6.630975 5.510823 4.384226 5.103432 5.923239 4.495981 5.160961 5.286435 4.324641 7.892798 7.668589 5.182929 6.110165 6.619550 3.069693 2.494991 2.394765 1.775017 1.777201 0.000000 5.998718 4.941742 6.164205 6.838733 4.400088 0.973606 2.323505 6.591456 9.113283 4.239562 7.362988 7.763384 6.021365 6.891407 6.111769 7.551390 4.696028 7.168566 3.233945 4.071432 1.897472 8.186492 7.551280 7.955742 5.177638 6.116050 6.310459 6.864283 7.687006 8.359449 7.770069 9.135897 9.534384 7.283391 7.112912 8.138930 3.359977 4.865882 3.980895 3.846683 5.030883 4.408171 0.000000 C11H22N3O6P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.1079609999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;8;9;10;2;3;4;5;6;7;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nP0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9612,-2.0867,.434;.3216,-2.957,-.0499;-.6018,-1.0413,1.4771;-1.8068,2.0484,-1.6239;2.4195,2.538,-.4798;4.2055,-.5155,-1.4665;2.1644,-1.4428,-1.4149;-.9881,1.8162,.4905;-4.3176,1.2378,-.2428;1.6077,.6742,.5347;-2.9717,-.6551,-1.0178;-3.0064,.5858,-.1174;-1.6209,-1.3804,-1.1072;-1.8681,1.5435,-.4915;.1727,2.6783,.332;-2.0872,-3.3478,1.0425;1.4892,1.9325,.0736;.3474,3.5759,1.5636;2.8711,-.0476,.451;2.9803,-1.0972,1.5614;3.0167,-.7358,-.9025;-3.7462,-1.3438,-.6709;-3.247,-.3478,-2.0316;-2.8864,.2846,.924;-.8373,-.7246,-1.4998;-1.7056,-2.2202,-1.8023;.0047,3.294,-.5502;-1.0717,1.2834,1.3477;-2.3087,-4.0658,.2511;-3.0096,-2.865,1.3703;-1.6244,-3.8581,1.8896;-4.4125,1.6015,-1.189;-4.3547,2.0424,.3785;.4691,2.971,2.4662;1.2274,4.2103,1.4462;-.5309,4.2133,1.6826;3.681,.6738,.5447;.7959,.1676,.8956;.9949,-2.4032,-.512;3.9354,-1.6205,1.4844;2.9306,-.6008,2.5321;2.1724,-1.8261,1.4918;4.2699,-1.0152,-2.2995; 0.3314411 0.2504871 0.1747442 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= 622 622 622 622 622 MxSgAt= 43 MxSgA2= 43. 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= 602 RedAO= T EigKep= 6.11D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 622 622 622 622 622 MxSgAt= 43 MxSgA2= 43. 1 -9.34998940e-01 -1.78561649e+00 1.68979269e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 15 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006274099 -0.007217851 -0.000033747 0.001820716 0.006495862 -0.002259174 -0.007507342 0.001845314 0.004056294 -0.003332058 -0.000288756 -0.016938579 -0.012892850 0.007907705 -0.009998125 -0.006386377 0.012448083 -0.004969112 0.010087376 -0.007614749 -0.003362600 0.001229554 -0.000996393 0.004617601 -0.000493282 -0.008318187 0.001293462 0.002542977 -0.001884348 0.003606224 0.003182421 -0.002726869 -0.001637105 0.005083238 0.004667820 0.003364801 -0.001086323 0.001999482 -0.004346865 0.003269020 -0.001792503 0.010072083 -0.006163974 -0.000386058 -0.000902528 0.003955306 -0.001623176 0.003077971 0.006676110 -0.007191348 0.005920859 -0.003488849 0.000564335 0.003847560 -0.001374788 0.005398213 0.001839309 0.003221889 0.002439692 0.003571081 -0.002096180 -0.003380936 0.006141681 0.000604414 -0.000603413 0.001103710 -0.001261268 -0.000413215 -0.000888418 -0.000694900 0.001294314 0.000101714 -0.001143491 0.000914873 0.000951593 0.001531767 0.001151449 0.000844259 0.001220447 0.000574545 -0.001324191 0.001533106 0.000529435 0.001242443 0.000138121 0.000701619 -0.002498084 -0.001951381 -0.001223763 -0.000078446 -0.000913011 0.002171988 0.000532667 -0.000616058 -0.001378842 -0.003592250 -0.002567879 -0.001012216 0.002179684 0.001831247 0.000889515 0.000941293 -0.001093777 0.001421973 -0.001237709 0.000050863 -0.002289332 0.000190559 -0.000144101 -0.000859837 -0.001952409 0.001306564 -0.001815637 0.000810622 -0.001811290 0.001434378 -0.001712431 -0.000133999 0.001729159 -0.001305334 -0.001467404 -0.000964063 0.001356497 0.001251063 -0.002184680 -0.000832269 0.001810285 -0.000413581 -0.001794592 0.016938579 0.003976443 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1389.96306069559 -1389.96307664675 -0.000015951163 -1389.96307659498 0.000000051777 -1389.96307689800 -0.000000303024 -1389.96307691502 -0.000000017022 -1389.96307691694 -0.000000001921 -1389.96307691697 -0.000000000024 -1389.96307691700 -0.000000000034 -1389.96307692 8 1.385191433771e+03 -7.525940588727e+03 2.620483982859e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323832509 LenY= 11323443757 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) PT141934.800S Tue Apr 4 22:06:04 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 P O O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.901800 -0.287491 -0.499318 -0.455078 -0.478226 -0.200440 -0.397739 0.117319 -0.472081 0.015175 -0.534732 0.147762 -0.748167 -0.241176 -0.281977 -0.929620 0.262312 -0.478553 -0.624884 -0.508550 0.425492 0.188894 0.190139 0.193864 0.248863 0.239581 0.214047 0.307580 0.233601 0.233194 0.230387 0.267822 0.269730 0.181677 0.179529 0.174915 0.223637 0.413929 0.377096 0.178512 0.182069 0.193021 0.346084 -0.00000 -77.14755 -19.18938 -19.14206 -19.14204 -19.10583 -19.10329 -19.08735 -14.34738 -14.34672 -14.30016 -10.33087 -10.28688 -10.28024 -10.23353 -10.22511 -10.20889 -10.17851 -10.17674 -10.17079 -10.16849 -10.16582 -6.63380 -4.79701 -4.79421 -4.79343 -1.13361 -1.05540 -1.05080 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0.81385 0.82045 0.82579 0.84000 0.84960 0.86904 0.88534 0.89454 0.90215 0.90907 0.92092 0.92287 0.92545 0.93588 0.94445 0.95125 0.97739 0.98637 0.99089 1.00578 1.01917 1.03822 1.04855 1.06456 1.06985 1.08379 1.08990 1.10072 1.10144 1.12558 1.13302 1.13970 1.14786 1.15612 1.16096 1.16797 1.17830 1.18159 1.19350 1.19382 1.20937 1.21572 1.21976 1.22641 1.23544 1.23747 1.24535 1.25326 1.26067 1.26569 1.27912 1.28410 1.28646 1.29194 1.31081 1.31382 1.32600 1.33244 1.34105 1.35071 1.37228 1.37644 1.39432 1.39684 1.41110 1.44140 1.44636 1.45793 1.45952 1.47655 1.48789 1.49261 1.49598 1.50586 1.51376 1.53256 1.54615 1.56140 1.56582 1.57529 1.57818 1.58619 1.58862 1.59861 1.60412 1.61297 1.61919 1.62246 1.62395 1.63279 1.63922 1.64174 1.64298 1.65630 1.65946 1.67011 1.67687 1.68795 1.69759 1.70167 1.70531 1.71998 1.72351 1.73290 1.73999 1.74445 1.75051 1.75574 1.76698 1.77493 1.78751 1.78797 1.80190 1.80522 1.81056 1.82934 1.83293 1.83838 1.84320 1.85484 1.87356 1.88459 1.89831 1.90336 1.91768 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 P O O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.914367 -0.321650 -0.502043 -0.488069 -0.479599 -0.189486 -0.381395 0.128898 -0.485068 -0.031869 -0.528853 0.155755 -0.707791 -0.217565 -0.263289 -0.924517 0.199850 -0.480028 -0.563872 -0.533946 0.396329 0.189825 0.193350 0.191997 0.250719 0.241310 0.214415 0.319318 0.236031 0.233541 0.232932 0.267733 0.270753 0.180657 0.177421 0.173855 0.226722 0.393483 0.403010 0.179949 0.183554 0.196478 0.346788 -0.00000 -2.88877866e-01 -2.23845075e+00 1.40531559e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7343 -5.6896 3.5720 6.7579 -129.8554 -138.3784 -135.3263 -7.6915 -4.1021 17.3486 4.6646 -3.8584 -0.8062 -7.6915 -4.1021 17.3486 92.6027 -31.5645 -14.2523 -60.9337 -79.6928 -10.8173 35.4693 -21.3377 41.1996 7.1041 -4639.3119 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Gaussian 16 GINC-GALAPAGAR APULGAR Optimization bialaphos CONF15 water EM64L-G16RevC.01 123 C1[X(C11H22N3O6P)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.1079609999998 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Optimization bialaphos CONF15 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 31 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/10_herbicides/bialaphos/gaussian/water/CONF15/opt-b3lyp-pople.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 1 1 1 1 2 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 2 3 13 16 39 14 17 21 43 21 14 15 28 12 32 33 17 19 38 12 13 22 23 14 24 25 26 17 18 27 29 30 31 34 35 36 20 21 37 40 41 42 1.6239 1.5199 1.8192 1.7969 0.9867 1.2414 1.2403 1.3341 0.9736 1.2201 1.3465 1.4545 1.0127 1.4697 1.0182 1.0172 1.3453 1.4575 1.0227 1.5336 1.5358 1.0929 1.0945 1.5339 1.0907 1.0946 1.0934 1.535 1.5339 1.0889 1.0913 1.0915 1.0918 1.0934 1.0912 1.0917 1.5317 1.5254 1.0887 1.0918 1.0914 1.0904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 13 1 21 14 14 15 12 12 32 17 17 19 12 12 12 13 13 22 9 9 9 11 11 14 1 1 1 11 11 25 4 4 8 8 8 8 17 17 18 1 1 1 29 29 30 5 5 10 15 15 15 34 34 35 10 10 10 20 20 21 19 19 19 40 40 41 6 6 7 1 1 1 1 1 1 2 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 3 13 16 13 16 16 39 43 15 28 28 32 33 33 19 38 38 13 22 23 22 23 23 11 14 24 14 24 24 11 25 26 25 26 26 8 12 12 17 18 27 18 27 27 29 30 31 30 31 31 10 15 15 34 35 36 35 36 36 20 21 37 21 37 37 40 41 42 41 42 42 7 19 19 112.7289 104.01 102.6941 113.5873 113.4855 109.398 112.1922 109.6308 124.2063 117.1773 118.0272 108.716 109.3464 106.3578 121.3264 120.9508 117.5829 115.8621 107.9064 108.1146 110.1318 107.4532 107.0201 109.2106 111.366 107.5845 110.1955 109.5474 108.8849 116.9356 106.07 105.5693 111.5688 109.3664 106.7158 123.4077 120.867 115.6979 114.5097 110.5022 107.4732 108.7748 105.7065 109.6987 110.0822 108.7077 108.9723 109.7153 109.9529 109.3857 122.92 118.7634 118.1829 110.5885 110.2248 109.7321 108.7035 108.8177 108.7319 111.0688 110.9204 108.163 109.1043 109.7981 107.7193 109.8571 109.261 111.0438 108.6883 108.8587 109.0914 122.7243 112.683 124.5676 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3 13 16 2 2 2 3 3 3 16 16 16 2 2 2 3 3 3 13 13 13 43 43 15 15 28 28 14 14 14 28 28 28 32 32 32 33 33 33 19 19 38 38 17 17 17 38 38 38 13 13 13 22 22 22 23 23 23 12 12 12 22 22 22 23 23 23 9 9 11 11 24 24 8 8 18 18 27 27 8 8 8 17 17 17 27 27 27 10 10 10 21 21 21 37 37 37 10 10 20 20 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 2 2 2 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 21 21 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 17 17 17 17 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 39 39 39 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 7 19 4 12 4 12 17 18 27 17 18 27 11 14 24 11 14 24 5 15 5 15 20 21 37 20 21 37 9 14 24 9 14 24 9 14 24 1 25 26 1 25 26 1 25 26 4 8 4 8 4 8 5 10 5 10 5 10 34 35 36 34 35 36 34 35 36 40 41 42 40 41 42 40 41 42 6 7 6 7 6 7 -64.1825 59.2983 173.3205 171.5219 -63.3442 49.6716 -65.5583 59.5756 172.5914 62.3762 -172.4898 -59.4741 -58.125 -178.3252 62.532 179.8899 59.6897 -59.4531 51.8985 -68.3017 172.5555 -1.5459 176.704 -3.0959 178.7968 -174.0984 7.7943 -98.1107 138.6507 18.982 72.8212 -50.4175 -170.0862 -66.2614 55.6682 174.9151 178.0101 -60.0603 59.1866 2.1721 -173.568 -173.4236 10.8363 152.7508 -85.7319 32.1942 -31.5104 90.0068 -152.0671 174.3976 51.7648 -68.0081 -61.6439 175.7233 55.9504 53.7824 -68.8504 171.3768 62.3208 -60.0047 -177.83 -60.4732 177.2014 59.3761 -176.708 60.9665 -56.8588 -59.8855 118.2738 61.4718 -120.3689 -178.355 -0.1957 157.5017 -26.5772 -78.3353 97.5858 39.4021 -144.6768 58.959 179.1877 -61.0939 -67.5467 52.682 172.4004 177.2772 -62.4941 57.2243 -179.6113 -60.463 59.9128 57.8147 176.963 -62.6612 -60.0259 59.1224 179.4982 132.0459 -49.7421 -105.2911 72.9209 13.8504 -167.9376 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00134 0.00147 0.00200 0.00277 0.00289 0.00330 0.00347 0.00392 0.00556 0.00584 0.00787 0.00913 0.01787 0.01972 0.02501 0.02818 0.03233 0.03373 0.03537 0.03717 0.03751 0.03848 0.03893 0.04006 0.04423 0.04440 0.04466 0.04508 0.04735 0.04777 0.04880 0.05066 0.05097 0.05203 0.05302 0.05564 0.05697 0.05842 0.06555 0.06736 0.06891 0.07483 0.08125 0.08802 0.09638 0.10095 0.11455 0.11739 0.12232 0.12346 0.12514 0.12672 0.12929 0.13366 0.13607 0.13905 0.13981 0.14702 0.14968 0.15167 0.15312 0.15783 0.16186 0.16741 0.17160 0.17493 0.18577 0.18730 0.19938 0.20101 0.20474 0.20732 0.21280 0.22365 0.22793 0.23042 0.23143 0.23328 0.26165 0.27720 0.28092 0.28740 0.29437 0.30063 0.31379 0.32236 0.32870 0.33226 0.33403 0.33480 0.33727 0.33771 0.33818 0.33877 0.33952 0.33993 0.34114 0.34155 0.34184 0.34464 0.34604 0.34629 0.35229 0.35532 0.35982 0.37628 0.38572 0.40849 0.43928 0.44022 0.44207 0.44836 0.46126 0.48628 0.49483 0.49679 0.51092 0.71634 0.72153 0.78828 1.24958 3.31166 Angle between quadratic step and forces= 85.24 degrees. 1 2 0.00086260 0.00000062 0.00000040 0.00000000 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.06880 2.87219 3.43781 3.39561 1.86464 2.34583 2.34388 2.52104 1.83985 2.30575 2.54455 2.74859 1.91381 2.77731 1.92414 1.92226 2.54230 2.75421 1.93272 2.89813 2.90221 2.06536 2.06831 2.89864 2.06104 2.06848 2.06628 2.90070 2.89874 2.05774 2.06219 2.06267 2.06325 2.06624 2.06202 2.06293 2.89457 2.88254 2.05732 2.06329 2.06238 2.06051 1.96749 1.81532 1.79235 1.98247 1.98070 1.90936 1.95812 1.91342 2.16781 2.04513 2.05996 1.89745 1.90846 1.85629 2.11754 2.11099 2.05221 2.02217 1.88332 1.88696 1.92216 1.87541 1.86785 1.90608 1.94370 1.87770 1.92327 1.91196 1.90040 2.04091 1.85127 1.84253 1.94724 1.90880 1.86254 2.15387 2.10953 2.01931 1.99857 1.92863 1.87576 1.89848 1.84493 1.91460 1.92130 1.89731 1.90192 1.91489 1.91904 1.90914 2.14536 2.07281 2.06268 1.93013 1.92379 1.91519 1.89723 1.89923 1.89773 1.93852 1.93593 1.88780 1.90423 1.91634 1.88006 1.91737 1.90696 1.93808 1.89697 1.89994 1.90400 2.14194 1.96669 2.17411 -1.12020 1.03495 3.02501 2.99362 -1.10557 0.86693 -1.14421 1.03979 3.01229 1.08867 -3.01052 -1.03802 -1.01447 -3.11236 1.09139 3.13967 1.04178 -1.03765 0.90580 -1.19209 3.01166 -0.02698 3.08407 -0.05403 3.12059 -3.03859 0.13604 -1.71235 2.41991 0.33130 1.27097 -0.87995 -2.96856 -1.15648 0.97159 3.05284 3.10686 -1.04825 1.03300 0.03791 -3.02933 -3.02681 0.18913 2.66601 -1.49630 0.56189 -0.54996 1.57092 -2.65407 3.04381 0.90347 -1.18696 -1.07589 3.06695 0.97652 0.93868 -1.20167 2.99109 1.08770 -1.04728 -3.10372 -1.05546 3.09275 1.03631 -3.08414 1.06407 -0.99237 -1.04520 2.06427 1.07288 -2.10083 -3.11288 -0.00341 2.74892 -0.46386 -1.36721 1.70319 0.68770 -2.52509 1.02903 3.12742 -1.06629 -1.17891 0.91947 3.00895 3.09407 -1.09073 0.99875 -3.13481 -1.05528 1.04568 1.00906 3.08859 -1.09364 -1.04765 1.03188 3.13283 2.30464 -0.86816 -1.83768 1.27271 0.24173 -2.93106 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00004 0.00003 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00000 0.00000 0.00000 0.00002 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 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00000 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0.33111 1.27093 -0.88000 -2.96864 -1.15610 0.97190 3.05320 3.10720 -1.04799 1.03331 0.03788 -3.02939 -3.02696 0.18896 2.66622 -1.49594 0.56209 -0.54964 1.57139 -2.65376 3.04404 0.90366 -1.18670 -1.07568 3.06713 0.97677 0.93889 -1.20148 2.99135 1.08785 -1.04726 -3.10370 -1.05530 3.09277 1.03633 -3.08399 1.06408 -0.99236 -1.04454 2.06492 1.07353 -2.10019 -3.11231 -0.00284 2.74840 -0.46436 -1.36770 1.70272 0.68721 -2.52556 1.02904 3.12743 -1.06629 -1.17890 0.91949 3.00896 3.09410 -1.09070 0.99877 -3.13478 -1.05528 1.04567 1.00914 3.08864 -1.09359 -1.04764 1.03186 3.13282 2.30258 -0.86999 -1.83968 1.27093 0.23983 -2.93274 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000012 0.004774 0.000863 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.756758e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 946 623 86 86 2130.3446834216 43 43 43 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=131 Grimme-D3 -0.0567412864 PCM SMD-Coulomb. 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4.448833 3.839954 6.762814 7.012406 6.166661 6.901237 7.135948 4.219020 2.937648 0.000000 5.029641 4.147313 4.574044 7.489676 4.842462 3.162572 3.402085 6.086007 8.903121 3.403772 7.409570 7.458075 6.135741 6.899000 5.827972 6.281000 4.538489 6.315329 2.162061 1.091844 2.706311 7.983047 8.097523 7.105018 5.699772 6.556156 6.613855 5.789846 6.818331 7.056525 6.006875 9.338980 9.130477 5.836161 6.429127 7.349840 2.492351 3.660666 3.639395 0.000000 4.664307 4.361806 3.712818 6.836162 4.380027 4.197684 4.107832 5.036477 7.976039 2.713885 6.887838 6.608806 5.879524 6.063647 4.816479 5.911320 3.813021 5.005653 2.154109 1.091365 3.438261 7.442501 7.684690 6.099865 5.519846 6.550078 5.764653 4.579460 6.682787 6.462361 5.636580 8.521640 8.043641 4.338335 5.217992 5.989923 2.477368 2.797395 4.032624 1.773929 0.000000 3.317519 2.661057 2.883091 6.368132 4.795225 3.821360 2.931895 4.925202 7.383510 2.736144 5.842188 5.935235 4.619834 5.622588 5.062923 4.545485 4.074930 5.702471 2.175914 1.090377 2.763047 6.319748 6.630975 5.510823 4.384226 5.103432 5.923239 4.495981 5.160961 5.286435 4.324641 7.892798 7.668589 5.182929 6.110165 6.619550 3.069693 2.494991 2.394765 1.775017 1.777201 0.000000 5.998718 4.941742 6.164205 6.838733 4.400088 0.973606 2.323505 6.591456 9.113283 4.239562 7.362988 7.763384 6.021365 6.891407 6.111769 7.551390 4.696028 7.168566 3.233945 4.071432 1.897472 8.186492 7.551280 7.955742 5.177638 6.116050 6.310459 6.864283 7.687006 8.359449 7.770069 9.135897 9.534384 7.283391 7.112912 8.138930 3.359977 4.865882 3.980895 3.846683 5.030883 4.408171 0.000000 C11H22N3O6P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.1079609999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;8;9;10;2;3;4;5;6;7;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nP0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9612,-2.0867,.434;.3216,-2.957,-.0499;-.6018,-1.0413,1.4771;-1.8068,2.0484,-1.6239;2.4195,2.538,-.4798;4.2055,-.5155,-1.4665;2.1644,-1.4428,-1.4149;-.9881,1.8162,.4905;-4.3176,1.2378,-.2428;1.6077,.6742,.5347;-2.9717,-.6551,-1.0178;-3.0064,.5858,-.1174;-1.6209,-1.3804,-1.1072;-1.8681,1.5435,-.4915;.1727,2.6783,.332;-2.0872,-3.3478,1.0425;1.4892,1.9325,.0736;.3474,3.5759,1.5636;2.8711,-.0476,.451;2.9803,-1.0972,1.5614;3.0167,-.7358,-.9025;-3.7462,-1.3438,-.6709;-3.247,-.3478,-2.0316;-2.8864,.2846,.924;-.8373,-.7246,-1.4998;-1.7056,-2.2202,-1.8023;.0047,3.294,-.5502;-1.0717,1.2834,1.3477;-2.3087,-4.0658,.2511;-3.0096,-2.865,1.3703;-1.6244,-3.8581,1.8896;-4.4125,1.6015,-1.189;-4.3547,2.0424,.3785;.4691,2.971,2.4662;1.2274,4.2103,1.4462;-.5309,4.2133,1.6826;3.681,.6738,.5447;.7959,.1676,.8956;.9949,-2.4032,-.512;3.9354,-1.6205,1.4844;2.9306,-.6008,2.5321;2.1724,-1.8261,1.4918;4.2699,-1.0152,-2.2995; 0.3314411 0.2504871 0.1747442 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= 602 RedAO= T EigKep= 6.11D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 622 622 622 622 622 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1389.96307691706 -1389.96307691705 0.000000000015 -1389.96307692 2 1.385191433165e+03 -7.525940590278e+03 2.620483985016e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323832509 LenY= 11323443757 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13326 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 1.40D+02 3.01D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 1.93D+01 1.29D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 1.78D-01 3.52D-02. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 6.93D-04 2.75D-03. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 1.41D-06 7.41D-05. 106 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 2.28D-09 2.65D-06. 32 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 2.97D-12 1.37D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 3.82D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 786 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.358 12.803 273.809 2.726 -4.878 262.873 277.609 15.995 266.961 1.984 -5.893 268.277 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT40451S Tue Apr 4 23:31:27 2023 -77.14755 -19.18938 -19.14206 -19.14204 -19.10583 -19.10329 -19.08735 -14.34738 -14.34672 -14.30016 -10.33087 -10.28688 -10.28024 -10.23353 -10.22511 -10.20889 -10.17851 -10.17674 -10.17079 -10.16849 -10.16582 -6.63380 -4.79701 -4.79421 -4.79343 -1.13361 -1.05540 -1.05080 -1.04846 -1.04183 -0.97081 -0.94604 -0.93218 -0.89444 -0.79921 -0.79023 -0.77153 -0.73753 -0.69455 -0.68615 -0.66369 -0.63687 -0.61366 -0.59527 -0.59137 -0.58381 -0.54762 -0.52871 -0.52518 -0.51836 -0.49595 -0.49066 -0.48156 -0.47455 -0.46939 -0.46439 -0.45117 -0.44560 -0.44031 -0.43501 -0.42915 -0.42612 -0.41605 -0.41165 -0.40412 -0.40165 -0.39677 -0.39312 -0.38660 -0.38148 -0.37856 -0.37310 -0.37035 -0.36102 -0.35727 -0.35036 -0.34942 -0.33146 -0.31448 -0.30501 -0.30262 -0.29045 -0.28529 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2.66193 2.67079 2.68319 2.69835 2.70677 2.72022 2.72580 2.74101 2.74707 2.74968 2.77264 2.78700 2.79896 2.81799 2.82064 2.83319 2.83392 2.84799 2.85257 2.87002 2.87717 2.88325 2.89624 2.90400 2.91412 2.91883 2.92355 2.93600 2.93856 2.95466 2.95808 2.96901 2.97499 2.98670 2.99198 3.00759 3.01707 3.02541 3.03448 3.04840 3.05432 3.06623 3.07582 3.09278 3.10568 3.11497 3.12518 3.13622 3.16412 3.18619 3.19488 3.20905 3.22475 3.25465 3.27513 3.31204 3.32390 3.34249 3.34531 3.36839 3.37648 3.38041 3.40957 3.43689 3.45593 3.54547 3.56912 3.58429 3.59241 3.63633 3.64884 3.68786 3.73350 3.75487 3.76066 3.79323 3.80601 3.82207 3.82548 3.83266 3.84669 3.84914 3.87982 3.93391 3.94728 3.98078 4.04678 4.06870 4.07348 4.12801 4.15514 4.17596 4.18649 4.23627 4.24419 4.32982 4.73702 4.82472 4.85283 4.86802 4.93698 4.99363 5.03533 5.05580 5.07197 5.09065 5.11630 5.13212 5.19716 5.20801 5.23005 5.26954 5.29213 5.32427 5.39842 5.58087 5.61133 5.76437 5.80396 5.88022 7.34131 14.02024 14.04651 14.16007 23.79272 23.80325 23.82670 23.82908 23.88253 23.88960 23.90276 23.93883 23.95888 23.97700 23.99607 35.59830 35.61479 35.62654 49.87494 49.93046 49.97610 50.00737 50.01999 50.04838 163.47613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 P O O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.914367 -0.321649 -0.502043 -0.488069 -0.479599 -0.189486 -0.381395 0.128898 -0.485069 -0.031869 -0.528853 0.155755 -0.707791 -0.217565 -0.263290 -0.924517 0.199850 -0.480028 -0.563872 -0.533946 0.396329 0.189825 0.193350 0.191997 0.250719 0.241310 0.214415 0.319318 0.236031 0.233541 0.232932 0.267733 0.270753 0.180657 0.177421 0.173855 0.226722 0.393483 0.403010 0.179949 0.183554 0.196478 0.346788 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 P O O O O O O N N N C C C C C C C C C C C 0.914367 0.081360 -0.502043 -0.488069 -0.479599 0.157302 -0.381395 0.448216 0.053417 0.361614 -0.145677 0.347751 -0.215762 -0.217565 -0.048875 -0.222014 0.199850 0.051904 -0.337150 0.026035 0.396329 -0.00000 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oldchk=/home/apulgar/almacen/pesticidas/10_herbicides/bialaphos/gaussian/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=31/1,2,3 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 bialaphos CONF15 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 31 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 946 623 86 86 2130.3446834216 43 43 43 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=131 Grimme-D3 -0.0567412864 PCM SMD-Coulomb. 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0.3314411 0.2504871 0.1747442 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= 602 RedAO= T EigKep= 6.11D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 622 622 622 622 622 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1389.96307691711 -1389.96307692 1 1.385191434005e+03 -7.525940595124e+03 2.620483989022e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323832509 LenY= 11323443757 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 P O O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.914367 -0.321649 -0.502043 -0.488069 -0.479599 -0.189486 -0.381395 0.128898 -0.485069 -0.031869 -0.528853 0.155755 -0.707791 -0.217565 -0.263289 -0.924517 0.199850 -0.480028 -0.563872 -0.533946 0.396329 0.189825 0.193350 0.191997 0.250719 0.241310 0.214415 0.319318 0.236031 0.233541 0.232932 0.267733 0.270753 0.180657 0.177421 0.173855 0.226722 0.393483 0.403010 0.179949 0.183554 0.196478 0.346788 -0.00000 -0.7343 -5.6896 3.5720 6.7579 -129.8555 -138.3785 -135.3263 -7.6915 -4.1021 17.3486 4.6646 -3.8584 -0.8062 -7.6915 -4.1021 17.3486 92.6026 -31.5645 -14.2523 -60.9338 -79.6928 -10.8173 35.4693 -21.3377 41.1996 7.1041 -4639.3119 -3238.2292 -973.1924 -270.9787 -120.9939 -27.2237 66.5547 -112.5877 61.6071 -1222.2619 -748.7058 -706.8153 95.6088 -33.4195 -17.5187 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-04-04T00:00:00.000 0 Wavefunction bialaphos CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.9630769 RMSD=1.307e-09 Dipole=2.0998804,0.6375502,1.5010199 Quadrupole=-3.8552932,4.2648312,-0.409538,1.6360786,-11.8887789,-7.6187099 PG=C01 [X(C11H22N3O6P1)] 0 2.2328849825 -0.1722365809 0.6482458155 0 2.6948397391 1.242766313 -0.0010205524 0 1.0493941414 -0.0273279135 1.5908164593 0 -1.2581444369 -2.569498501 -1.3801398714 0 -3.1291238212 1.392341758 -0.9178887422 0 -0.7175317108 3.9090010555 -2.0744316694 0 0.7929884676 2.2992938346 -1.6799203734 0 -1.4588587138 -1.4386969456 0.5885518127 0 0.1844709586 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-0.5346947051 0 -0.6144048282 -4.6826208351 0.9908702194 0 -3.1611231339 -0.1721573675 2.2792209138 0 -4.4914281567 0.0027165225 1.1168561328 0 -3.9643862178 -1.6143056075 1.621755365 0 -1.8373526794 3.3115892409 -0.0438118723 0 -0.4856868127 0.816716897 0.7637164189 0 1.9965407943 1.6335853388 -0.5783141874 0 0.1824395333 4.4127035202 0.9152500357 0 -0.551663938 3.2875579221 2.0736818221 0 0.9263602211 2.8266477301 1.2010717959 0 -0.1993457638 4.015498054 -2.8917749867 Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C11H22N3O6P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.1079609999998 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oldchk=/home/apulgar/almacen/pesticidas/10_herbicides/bialaphos/gaussian/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum bialaphos CONF15 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 31 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 946 623 86 86 2130.3446834216 43 43 43 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=131 Grimme-D3 -0.0567412864 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.623940 0.000000 1.519898 2.618124 0.000000 4.695583 5.662280 4.540258 0.000000 5.801019 5.897590 5.076325 4.405726 0.000000 5.724896 4.801262 5.661339 6.537986 3.672457 0.000000 3.688106 2.748089 4.022018 5.291706 4.097099 2.242425 0.000000 3.903390 4.979061 3.047594 2.279198 3.615789 6.019877 4.918268 0.000000 4.772385 6.257463 4.686073 2.978055 6.865561 8.787160 7.111663 3.458082 0.000000 3.772491 3.896341 2.951777 4.266939 2.272009 3.488252 2.931221 2.836255 6.002664 0.000000 2.863456 4.132974 3.462698 3.005541 6.288968 7.192534 5.211301 3.509632 2.448524 5.014847 0.000000 3.410188 4.861291 3.312414 2.418182 5.777817 7.419169 5.704044 2.440733 1.469687 4.660844 1.533625 0.000000 1.819213 2.716087 2.798650 3.472433 5.663274 5.901163 3.798307 3.629253 3.856712 4.164284 1.535781 2.601045 0.000000 3.854517 5.024410 3.487111 1.241361 4.401475 6.486782 5.102135 1.346520 2.481014 3.726968 2.515760 1.533892 2.998240 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2.763047 6.319748 6.630975 5.510823 4.384226 5.103432 5.923239 4.495981 5.160961 5.286435 4.324641 7.892798 7.668589 5.182929 6.110165 6.619550 3.069693 2.494991 2.394765 1.775017 1.777201 0.000000 5.998718 4.941742 6.164205 6.838733 4.400088 0.973606 2.323505 6.591456 9.113283 4.239562 7.362988 7.763384 6.021365 6.891407 6.111769 7.551390 4.696028 7.168566 3.233945 4.071432 1.897472 8.186492 7.551280 7.955742 5.177638 6.116050 6.310459 6.864283 7.687006 8.359449 7.770069 9.135897 9.534384 7.283391 7.112912 8.138930 3.359977 4.865882 3.980895 3.846683 5.030883 4.408171 0.000000 C11H22N3O6P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.1079609999998 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0.3314411 0.2504871 0.1747442 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= 602 RedAO= T EigKep= 6.11D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 622 622 622 622 622 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1389.96307691711 -1389.96307692 1 1.385191434005e+03 -7.525940595124e+03 2.620483989022e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323832509 LenY= 11323443757 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. 1 Singlet-A 5.5021 225.34 0.0203 0.000 82 88 0.16446 82 90 0.13086 86 88 0.49950 86 90 0.41248 -1389.76087755 2 Singlet-A 5.5204 224.59 0.0052 0.000 84 87 0.16999 85 87 0.52116 85 88 -0.26989 85 89 0.15319 85 90 0.20980 3 Singlet-A 5.6077 221.10 0.0113 0.000 79 87 -0.25935 84 87 0.59011 85 87 -0.11020 85 88 0.11302 86 87 -0.19135 4 Singlet-A 5.6504 219.42 0.0012 0.000 84 87 0.17794 86 87 0.67189 5 Singlet-A 5.7843 214.35 0.0116 0.000 85 87 0.44989 85 88 0.35236 85 89 -0.20728 85 90 -0.27649 6 Singlet-A 6.0685 204.31 0.0117 0.000 86 88 0.20828 86 89 0.44348 86 90 -0.34150 86 91 -0.18944 86 92 -0.27113 86 94 -0.10584 7 Singlet-A 6.1880 200.36 0.0064 0.000 79 87 0.60734 83 87 -0.19901 84 87 0.26688 8 Singlet-A 6.2312 198.97 0.0004 0.000 86 88 -0.37497 86 89 0.39535 86 90 0.41118 9 Singlet-A 6.3467 195.35 0.0038 0.000 79 87 0.17535 83 87 0.66268 84 87 0.10120 10 Singlet-A 6.4215 193.08 0.0404 0.000 85 88 0.38952 85 89 0.49818 85 92 -0.20654 PT16911.800S Wed Apr 5 00:07:30 2023 -77.14755 -19.18938 -19.14206 -19.14204 -19.10583 -19.10329 -19.08735 -14.34738 -14.34672 -14.30016 -10.33087 -10.28688 -10.28024 -10.23353 -10.22511 -10.20889 -10.17851 -10.17674 -10.17079 -10.16849 -10.16582 -6.63380 -4.79701 -4.79421 -4.79343 -1.13361 -1.05540 -1.05080 -1.04846 -1.04183 -0.97081 -0.94604 -0.93218 -0.89444 -0.79921 -0.79023 -0.77153 -0.73753 -0.69455 -0.68615 -0.66369 -0.63687 -0.61366 -0.59527 -0.59137 -0.58381 -0.54762 -0.52871 -0.52518 -0.51836 -0.49595 -0.49066 -0.48156 -0.47455 -0.46939 -0.46439 -0.45117 -0.44560 -0.44031 -0.43501 -0.42915 -0.42612 -0.41605 -0.41165 -0.40412 -0.40165 -0.39677 -0.39312 -0.38660 -0.38148 -0.37856 -0.37310 -0.37035 -0.36102 -0.35727 -0.35036 -0.34942 -0.33146 -0.31448 -0.30501 -0.30262 -0.29045 -0.28529 -0.27687 -0.26142 -0.25188 -0.02801 -0.00367 -0.00132 0.00127 0.00940 0.01384 0.01867 0.02831 0.03405 0.03634 0.03784 0.04200 0.04930 0.05712 0.05778 0.06094 0.06563 0.07153 0.07414 0.07776 0.08066 0.08296 0.08671 0.09153 0.09429 0.09743 0.10143 0.10381 0.10772 0.10991 0.11570 0.11739 0.11892 0.12349 0.12795 0.13152 0.13328 0.13923 0.14173 0.14392 0.14769 0.14940 0.15101 0.15524 0.15694 0.16184 0.16320 0.16489 0.17010 0.17468 0.18009 0.18118 0.18259 0.18922 0.19120 0.19344 0.19497 0.19911 0.20117 0.20333 0.20561 0.20691 0.21123 0.21358 0.21796 0.22060 0.22321 0.22713 0.23026 0.23343 0.23622 0.24103 0.24260 0.24787 0.24897 0.25198 0.25367 0.26061 0.26286 0.26750 0.26891 0.27436 0.27471 0.27954 0.28229 0.28337 0.28676 0.29415 0.29718 0.29882 0.30245 0.30623 0.30960 0.31652 0.32182 0.32291 0.32465 0.32796 0.33183 0.33430 0.33671 0.33940 0.34196 0.34748 0.35162 0.35379 0.35931 0.36525 0.36916 0.37252 0.37824 0.38213 0.38347 0.38495 0.38747 0.39752 0.40775 0.40886 0.41241 0.41623 0.42344 0.43047 0.43528 0.44011 0.44332 0.44820 0.45646 0.45827 0.46649 0.47312 0.48155 0.49472 0.49911 0.50197 0.50609 0.52435 0.52876 0.53367 0.54202 0.54585 0.56403 0.56969 0.57310 0.57871 0.58631 0.59097 0.59694 0.60776 0.60984 0.61642 0.62479 0.63250 0.63882 0.64769 0.65446 0.65703 0.66052 0.66946 0.67315 0.67771 0.68515 0.68778 0.69020 0.70059 0.70347 0.70688 0.71257 0.71731 0.72267 0.72600 0.72952 0.73141 0.74160 0.74911 0.75632 0.75925 0.76372 0.76793 0.77587 0.78232 0.79239 0.80079 0.80336 0.81012 0.81385 0.82045 0.82579 0.84000 0.84960 0.86904 0.88534 0.89454 0.90215 0.90907 0.92092 0.92287 0.92545 0.93588 0.94445 0.95125 0.97739 0.98637 0.99089 1.00578 1.01917 1.03822 1.04855 1.06456 1.06985 1.08379 1.08990 1.10072 1.10144 1.12558 1.13302 1.13970 1.14786 1.15612 1.16096 1.16797 1.17830 1.18159 1.19350 1.19382 1.20937 1.21572 1.21976 1.22641 1.23544 1.23747 1.24535 1.25326 1.26067 1.26569 1.27912 1.28410 1.28646 1.29194 1.31081 1.31382 1.32600 1.33244 1.34105 1.35071 1.37228 1.37644 1.39432 1.39684 1.41110 1.44140 1.44636 1.45793 1.45952 1.47655 1.48789 1.49261 1.49598 1.50586 1.51376 1.53256 1.54615 1.56140 1.56582 1.57529 1.57818 1.58619 1.58862 1.59861 1.60412 1.61297 1.61919 1.62246 1.62395 1.63279 1.63922 1.64174 1.64298 1.65630 1.65946 1.67011 1.67687 1.68795 1.69759 1.70167 1.70531 1.71998 1.72351 1.73290 1.73999 1.74445 1.75051 1.75574 1.76698 1.77493 1.78751 1.78797 1.80190 1.80522 1.81056 1.82934 1.83293 1.83838 1.84320 1.85484 1.87356 1.88459 1.89831 1.90336 1.91768 1.92089 1.92640 1.93882 1.94570 1.95721 1.96186 1.97438 1.98594 2.00622 2.01479 2.01817 2.03910 2.04800 2.05393 2.06560 2.07546 2.09679 2.11665 2.12237 2.14387 2.15812 2.16849 2.17221 2.17889 2.21611 2.22900 2.24251 2.25331 2.25780 2.27254 2.28391 2.29666 2.31276 2.32242 2.32890 2.35493 2.37171 2.38872 2.42334 2.44057 2.46263 2.47977 2.48998 2.49669 2.50431 2.51877 2.52522 2.54243 2.55098 2.56008 2.56565 2.56598 2.57421 2.58084 2.58214 2.59071 2.59747 2.60980 2.61225 2.62289 2.63416 2.64358 2.66193 2.67079 2.68319 2.69835 2.70677 2.72022 2.72580 2.74101 2.74707 2.74968 2.77264 2.78700 2.79896 2.81799 2.82064 2.83319 2.83392 2.84799 2.85257 2.87002 2.87717 2.88325 2.89624 2.90400 2.91412 2.91883 2.92355 2.93600 2.93856 2.95466 2.95808 2.96901 2.97499 2.98670 2.99198 3.00759 3.01707 3.02541 3.03448 3.04840 3.05432 3.06623 3.07582 3.09278 3.10568 3.11497 3.12518 3.13622 3.16412 3.18619 3.19488 3.20905 3.22475 3.25465 3.27513 3.31204 3.32390 3.34249 3.34531 3.36839 3.37648 3.38041 3.40957 3.43689 3.45593 3.54547 3.56912 3.58429 3.59241 3.63633 3.64884 3.68786 3.73350 3.75487 3.76066 3.79323 3.80601 3.82207 3.82548 3.83266 3.84669 3.84914 3.87982 3.93391 3.94728 3.98078 4.04678 4.06870 4.07348 4.12801 4.15514 4.17596 4.18649 4.23627 4.24419 4.32982 4.73702 4.82472 4.85283 4.86802 4.93698 4.99363 5.03533 5.05580 5.07197 5.09065 5.11630 5.13212 5.19716 5.20801 5.23005 5.26954 5.29213 5.32427 5.39842 5.58087 5.61133 5.76437 5.80396 5.88022 7.34131 14.02024 14.04651 14.16007 23.79272 23.80325 23.82670 23.82908 23.88253 23.88960 23.90276 23.93883 23.95888 23.97700 23.99607 35.59830 35.61479 35.62654 49.87494 49.93046 49.97610 50.00737 50.01999 50.04838 163.47613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 P O O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.914367 -0.321649 -0.502043 -0.488069 -0.479599 -0.189486 -0.381395 0.128898 -0.485069 -0.031869 -0.528853 0.155755 -0.707791 -0.217565 -0.263289 -0.924517 0.199850 -0.480028 -0.563872 -0.533946 0.396329 0.189825 0.193350 0.191997 0.250719 0.241310 0.214415 0.319318 0.236031 0.233541 0.232932 0.267733 0.270753 0.180657 0.177421 0.173855 0.226722 0.393483 0.403010 0.179949 0.183554 0.196478 0.346788 -0.00000 -0.7343 -5.6896 3.5720 6.7579 -129.8555 -138.3785 -135.3263 -7.6915 -4.1021 17.3486 4.6646 -3.8584 -0.8062 -7.6915 -4.1021 17.3486 92.6026 -31.5645 -14.2523 -60.9338 -79.6928 -10.8173 35.4693 -21.3377 41.1996 7.1041 -4639.3119 -3238.2292 -973.1924 -270.9787 -120.9939 -27.2237 66.5547 -112.5877 61.6071 -1222.2619 -748.7058 -706.8153 95.6088 -33.4195 -17.5187 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-04-05T00:00:00.000 0 Electronic spectrum bialaphos CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.9630769 RMSD=1.343e-09 PG=C01 [X(C11H22N3O6P1)] 0 2.2328849825 -0.1722365809 0.6482458155 0 2.6948397391 1.242766313 -0.0010205524 0 1.0493941414 -0.0273279135 1.5908164593 0 -1.2581444369 -2.569498501 -1.3801398714 0 -3.1291238212 1.392341758 -0.9178887422 0 -0.7175317108 3.9090010555 -2.0744316694 0 0.7929884676 2.2992938346 -1.6799203734 0 -1.4588587138 -1.4386969456 0.5885518127 0 0.1844709586 -4.4752790855 0.3962814319 0 -1.1903485938 1.366379084 0.2663839457 0 1.6177549727 -2.7136388088 -0.5189172095 0 0.3831144419 -3.0202608386 0.3376166843 0 1.8902605566 -1.2273892065 -0.7935576594 0 -0.8494595713 -2.3106818775 -0.2369127225 0 -2.6247082706 -0.6479969273 0.2264219279 0 3.7307017876 -0.7411511402 1.4616733686 0 -2.3088437826 0.7895845562 -0.2092052684 0 -3.6254586202 -0.6032422001 1.3880996267 0 -0.8942928852 2.7703908884 0.0108366604 0 -0.0212773433 3.3602717639 1.1226406252 0 -0.1822630002 2.9421166384 -1.327178731 0 2.484296593 -3.1719130187 -0.0355828786 0 1.4918350314 -3.2086394508 -1.4869341102 0 0.54958725 -2.6690775296 1.3566809475 0 1.0556397983 -0.7562653957 -1.3223104766 0 2.7662456419 -1.1329877283 -1.441111035 0 -3.0864557499 -1.1231516319 -0.6377198074 0 -0.9952664486 -1.2294472495 1.4643059673 0 4.541459565 -0.8271973882 0.7363263455 0 3.5354569581 -1.7156148239 1.913012719 0 4.0033389362 -0.0282411785 2.2423841324 0 -0.0564404718 -4.8099399898 -0.5346947051 0 -0.6144048282 -4.6826208351 0.9908702194 0 -3.1611231339 -0.1721573675 2.2792209138 0 -4.4914281567 0.0027165225 1.1168561328 0 -3.9643862178 -1.6143056075 1.621755365 0 -1.8373526794 3.3115892409 -0.0438118723 0 -0.4856868127 0.816716897 0.7637164189 0 1.9965407943 1.6335853388 -0.5783141874 0 0.1824395333 4.4127035202 0.9152500357 0 -0.551663938 3.2875579221 2.0736818221 0 0.9263602211 2.8266477301 1.2010717959 0 -0.1993457638 4.015498054 -2.8917749867 Gaussian 16 5-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C11H22N3O6P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.1079609999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;8;9;10;2;3;4;5;6;7;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nP0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2329,-.1722,.6482;2.6948,1.2428,-.001;1.0494,-.0273,1.5908;-1.2581,-2.5695,-1.3801;-3.1291,1.3923,-.9179;-.7175,3.909,-2.0744;.793,2.2993,-1.6799;-1.4589,-1.4387,.5886;.1845,-4.4753,.3963;-1.1903,1.3664,.2664;1.6178,-2.7136,-.5189;.3831,-3.0203,.3376;1.8903,-1.2274,-.7936;-.8495,-2.3107,-.2369;-2.6247,-.648,.2264;3.7307,-.7412,1.4617;-2.3088,.7896,-.2092;-3.6255,-.6032,1.3881;-.8943,2.7704,.0108;-.0213,3.3603,1.1226;-.1823,2.9421,-1.3272;2.4843,-3.1719,-.0356;1.4918,-3.2086,-1.4869;.5496,-2.6691,1.3567;1.0556,-.7563,-1.3223;2.7662,-1.133,-1.4411;-3.0865,-1.1232,-.6377;-.9953,-1.2294,1.4643;4.5415,-.8272,.7363;3.5355,-1.7156,1.913;4.0033,-.0282,2.2424;-.0564,-4.8099,-.5347;-.6144,-4.6826,.9909;-3.1611,-.1722,2.2792;-4.4914,.0027,1.1169;-3.9644,-1.6143,1.6218;-1.8374,3.3116,-.0438;-.4857,.8167,.7637;1.9965,1.6336,-.5783;.1824,4.4127,.9153;-.5517,3.2876,2.0737;.9264,2.8266,1.2011;-.1993,4.0155,-2.8918; oldchk=/home/apulgar/almacen/pesticidas/10_herbicides/bialaphos/gaussian/water/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=31/1,2,3 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 bialaphos CONF15 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 31 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1151 A 1025 A 1025 1474 1151 86 86 2130.3446834216 43 43 43 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=131 Grimme-D3 -0.0567412864 PCM SMD-Coulomb. 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0.3314411 0.2504871 0.1747442 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= 1025 RedAO= T EigKep= 3.73D-06 NBF= 1025 NBsUse= 1025 1.00D-06 EigRej= -1.00D+00 NBFU= 1025 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= 1144 1144 1144 1144 1144 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1389.96930754455 -1390.05214154934 -0.082834004786 -1390.05204087829 0.000100671048 -1390.05303363150 -0.000992753209 -1390.05308608908 -0.000052457577 -1390.05309278646 -0.000006697386 -1390.05309334689 -0.000000560424 -1390.05309342760 -0.000000080709 -1390.05309343163 -0.000000004035 -1390.05309343237 -0.000000000739 -1390.05309343230 0.000000000069 -1390.05309343222 0.000000000080 -1390.05309343 12 1.384868376332e+03 -7.526384258695e+03 2.621160693751e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321951265 LenY= 11320625313 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.09975 1.10457 1.10586 1.11077 1.11320 1.11817 1.12408 1.12502 1.12902 1.13224 1.13893 1.14501 1.14763 1.15278 1.15775 1.16476 1.16502 1.17242 1.17342 1.17891 1.18564 1.18972 1.19248 1.19507 1.19630 1.19848 1.20440 1.21422 1.21790 1.22470 1.23171 1.23248 1.23871 1.24399 1.24708 1.25569 1.25762 1.26307 1.26576 1.27070 1.27980 1.28067 1.29157 1.29550 1.30123 1.30751 1.31187 1.31661 1.32128 1.32356 1.33019 1.33754 1.34156 1.34636 1.35346 1.36138 1.36825 1.36946 1.37234 1.37859 1.38133 1.38247 1.39648 1.39910 1.40556 1.40834 1.41436 1.42274 1.42325 1.42694 1.43732 1.43792 1.44397 1.44845 1.45330 1.46100 1.46738 1.47154 1.47639 1.48027 1.48036 1.48926 1.49189 1.49955 1.50087 1.50177 1.50783 1.51551 1.52163 1.53000 1.53081 1.54023 1.54693 1.54957 1.55896 1.56309 1.56662 1.57274 1.58364 1.58905 1.59245 1.59634 1.60108 1.61370 1.61595 1.62465 1.62879 1.63629 1.64835 1.65396 1.66734 1.67107 1.67376 1.68109 1.69843 1.70364 1.70814 1.71689 1.71899 1.73134 1.74432 1.76106 1.76458 1.76783 1.78224 1.78835 1.79198 1.80018 1.80501 1.81641 1.82219 1.83346 1.84612 1.84941 1.85561 1.86916 1.88172 1.88572 1.89901 1.90345 1.90747 1.91330 1.92184 1.93453 1.94206 1.95308 1.96045 1.96344 1.97253 1.98600 1.99595 2.00498 2.00929 2.01350 2.01661 2.02873 2.03565 2.04298 2.04782 2.06149 2.06603 2.08144 2.08860 2.09938 2.11000 2.11654 2.12231 2.13090 2.14454 2.14972 2.15678 2.16083 2.17006 2.18505 2.19089 2.20660 2.22474 2.22971 2.23893 2.24373 2.25973 2.26514 2.27784 2.28386 2.29466 2.30484 2.31017 2.33237 2.35022 2.35714 2.36416 2.37589 2.38376 2.39494 2.40717 2.41529 2.42101 2.42887 2.44134 2.45199 2.46194 2.47048 2.49209 2.49783 2.51769 2.53798 2.56377 2.58967 2.60139 2.61861 2.62984 2.66354 2.68057 2.71926 2.72642 2.74201 2.74993 2.76372 2.78579 2.79346 2.81591 2.82248 2.83191 2.83524 2.84151 2.85891 2.86332 2.87231 2.88741 2.88929 2.89840 2.90544 2.90988 2.92948 2.93005 2.93873 2.94801 2.95313 2.96030 2.96773 2.97687 2.98241 2.98576 3.00355 3.00518 3.01245 3.01644 3.03264 3.03874 3.04780 3.06127 3.06798 3.08261 3.08829 3.10009 3.10572 3.12342 3.13672 3.13897 3.14767 3.15082 3.16100 3.17411 3.18019 3.19098 3.20501 3.21340 3.22327 3.22772 3.23330 3.24434 3.24836 3.25213 3.25900 3.26634 3.27518 3.27930 3.29241 3.30016 3.31208 3.31754 3.31805 3.32847 3.34141 3.34204 3.35617 3.36968 3.37819 3.38820 3.39119 3.40159 3.40928 3.41710 3.42306 3.43337 3.43822 3.44705 3.45381 3.45712 3.46408 3.47285 3.48159 3.49553 3.49793 3.50886 3.51525 3.52981 3.54756 3.55772 3.56528 3.58014 3.58309 3.58871 3.60100 3.60284 3.62429 3.63283 3.64070 3.64922 3.65564 3.65624 3.67175 3.67960 3.68328 3.69540 3.69928 3.70934 3.71705 3.72920 3.73420 3.73950 3.74142 3.74776 3.76053 3.77124 3.77407 3.77792 3.78677 3.81289 3.82565 3.83351 3.83843 3.85176 3.86276 3.86545 3.86615 3.88211 3.89138 3.90534 3.91213 3.92753 3.93264 3.94803 3.95197 3.95457 3.97114 3.98030 3.99407 4.00446 4.01473 4.01817 4.03470 4.04661 4.05982 4.06848 4.09884 4.10747 4.11609 4.12023 4.14346 4.14478 4.15388 4.16000 4.18125 4.19326 4.20918 4.21504 4.23267 4.24717 4.25607 4.25875 4.26881 4.28536 4.28658 4.29438 4.30709 4.31072 4.32223 4.32442 4.33661 4.34692 4.35152 4.35923 4.36262 4.37452 4.38446 4.39018 4.40340 4.41420 4.41902 4.42287 4.43433 4.44281 4.45502 4.47602 4.48449 4.48629 4.49286 4.50402 4.52267 4.53193 4.54889 4.55952 4.57743 4.58649 4.59571 4.60094 4.60696 4.60831 4.63840 4.64486 4.64968 4.66941 4.67247 4.67682 4.68012 4.69109 4.70530 4.71797 4.72544 4.73331 4.73711 4.74778 4.75828 4.76940 4.78865 4.80764 4.81312 4.82061 4.83146 4.85555 4.87727 4.88398 4.88563 4.89345 4.92560 4.93494 4.94154 4.96177 4.96403 4.98135 4.99325 5.00577 5.02712 5.05879 5.08161 5.09204 5.11308 5.11967 5.12433 5.14320 5.14884 5.15969 5.16967 5.18515 5.18665 5.19447 5.21059 5.24852 5.25178 5.26465 5.27178 5.29021 5.32192 5.34074 5.37505 5.38578 5.39791 5.41749 5.42011 5.44961 5.45813 5.46448 5.48273 5.49320 5.50097 5.50627 5.52170 5.52387 5.54898 5.57010 5.58652 5.59128 5.60578 5.61401 5.62042 5.62453 5.63158 5.64297 5.64457 5.66693 5.67425 5.68679 5.71144 5.71803 5.73343 5.73971 5.77516 5.78616 5.80117 5.80218 5.81678 5.82540 5.82666 5.84947 5.85883 5.86112 5.86661 5.88798 5.89089 5.91597 5.93255 6.02381 6.03879 6.05358 6.07336 6.13503 6.15328 6.26588 6.27023 6.28603 6.31013 6.31489 6.33844 6.36215 6.39435 6.71232 6.74630 6.86370 6.97365 6.99457 6.99785 7.04982 7.08305 7.20988 7.21588 7.22934 7.24111 7.24333 7.25832 7.26251 7.27816 7.30250 7.30854 7.32204 7.34550 7.37535 7.39647 7.41849 7.44787 7.50436 7.51905 7.53230 7.56483 7.59106 7.61569 7.64569 7.65596 7.70488 7.72028 7.74887 7.76349 7.77444 7.80222 7.83593 7.83928 7.88105 7.88918 7.90546 7.92829 7.95558 7.96328 8.04843 8.10615 8.12183 8.15042 8.17364 8.19675 8.20191 8.31829 8.36598 8.39243 8.41733 8.43212 8.46240 8.48766 8.55757 8.63794 8.70284 8.72710 10.36257 10.40804 10.41762 10.44527 10.66384 10.67548 10.71239 10.86186 10.89142 11.15272 11.17809 11.19977 11.26681 11.36151 11.40551 14.25385 14.34484 14.35786 14.41394 14.41822 14.42288 14.43580 14.44330 14.44619 14.44756 14.46113 14.47339 14.47776 14.48149 14.49230 14.50779 14.53447 14.58019 14.61611 14.66639 14.67475 14.67558 14.70959 14.74231 14.82958 14.83534 14.87467 14.92749 15.02967 15.06869 15.10043 15.11454 15.26015 24.20066 24.27293 24.34441 24.35406 24.44505 24.51225 24.51777 24.52710 25.04361 25.14169 25.14998 35.97673 36.18012 36.19580 50.09818 50.16037 50.18436 50.43740 50.44557 50.46756 164.27929 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 P O O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.154027 -0.663996 -0.733167 -0.936539 -0.891387 -0.553667 -0.826491 -0.427645 -0.940728 -0.798663 -0.032084 0.169037 -0.618708 0.767387 0.186316 -0.636735 0.824523 -0.383462 -0.074919 -0.442977 1.035659 0.160074 0.160784 0.144628 0.186600 0.176473 0.156702 0.243127 0.196362 0.198922 0.193225 0.263162 0.262736 0.178948 0.170815 0.157654 0.154329 0.424979 0.514198 0.171196 0.164873 0.224554 0.319879 -0.00000 -0.6344 -5.7548 3.6643 6.8518 -128.7972 -137.3462 -134.6405 -7.5769 -4.2185 17.1741 4.7974 -3.7516 -1.0458 -7.5769 -4.2185 17.1741 92.3921 -35.9449 -13.5961 -59.7050 -79.1537 -10.4350 35.2539 -21.3026 40.9098 6.7422 -4598.1137 -3214.0466 -969.9734 -264.0450 -124.9633 -28.1440 65.0724 -112.2020 60.2003 -1221.2585 -748.5134 -704.4799 94.2211 -33.8225 -17.3490 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-04-05T00:00:00.000 0 Single Point bialaphos CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1390.0530934 RMSD=2.519e-09 Dipole=2.1090934,0.687548,1.5316264 Quadrupole=-3.748699,4.2944963,-0.5457973,1.5896166,-11.7081214,-7.6912272 PG=C01 [X(C11H22N3O6P1)] 0 2.2328849825 -0.1722365809 0.6482458155 0 2.6948397391 1.242766313 -0.0010205524 0 1.0493941414 -0.0273279135 1.5908164593 0 -1.2581444369 -2.569498501 -1.3801398714 0 -3.1291238212 1.392341758 -0.9178887422 0 -0.7175317108 3.9090010555 -2.0744316694 0 0.7929884676 2.2992938346 -1.6799203734 0 -1.4588587138 -1.4386969456 0.5885518127 0 0.1844709586 -4.4752790855 0.3962814319 0 -1.1903485938 1.366379084 0.2663839457 0 1.6177549727 -2.7136388088 -0.5189172095 0 0.3831144419 -3.0202608386 0.3376166843 0 1.8902605566 -1.2273892065 -0.7935576594 0 -0.8494595713 -2.3106818775 -0.2369127225 0 -2.6247082706 -0.6479969273 0.2264219279 0 3.7307017876 -0.7411511402 1.4616733686 0 -2.3088437826 0.7895845562 -0.2092052684 0 -3.6254586202 -0.6032422001 1.3880996267 0 -0.8942928852 2.7703908884 0.0108366604 0 -0.0212773433 3.3602717639 1.1226406252 0 -0.1822630002 2.9421166384 -1.327178731 0 2.484296593 -3.1719130187 -0.0355828786 0 1.4918350314 -3.2086394508 -1.4869341102 0 0.54958725 -2.6690775296 1.3566809475 0 1.0556397983 -0.7562653957 -1.3223104766 0 2.7662456419 -1.1329877283 -1.441111035 0 -3.0864557499 -1.1231516319 -0.6377198074 0 -0.9952664486 -1.2294472495 1.4643059673 0 4.541459565 -0.8271973882 0.7363263455 0 3.5354569581 -1.7156148239 1.913012719 0 4.0033389362 -0.0282411785 2.2423841324 0 -0.0564404718 -4.8099399898 -0.5346947051 0 -0.6144048282 -4.6826208351 0.9908702194 0 -3.1611231339 -0.1721573675 2.2792209138 0 -4.4914281567 0.0027165225 1.1168561328 0 -3.9643862178 -1.6143056075 1.621755365 0 -1.8373526794 3.3115892409 -0.0438118723 0 -0.4856868127 0.816716897 0.7637164189 0 1.9965407943 1.6335853388 -0.5783141874 0 0.1824395333 4.4127035202 0.9152500357 0 -0.551663938 3.2875579221 2.0736818221 0 0.9263602211 2.8266477301 1.2010717959 0 -0.1993457638 4.015498054 -2.8917749867