Gaussian 16 GINC-GUADALIX ALCAMI Optimization Imicyafos CONF696 water EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 81 81 560 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C11H21N4O2PS)] C1[X(C11H21N4O2PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 283.1820609999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1444,1.1005,.5922;1.2847,-.1715,-.7964;.9336,.8686,-1.9443;2.1188,-1.3431,-1.1692;-.2055,-.7504,-.2223;-2.0897,-.7428,.9353;-1.1061,1.325,.1934;-2.6341,3.0776,1.0004;-.3896,-2.1448,.1936;-1.8522,-2.1433,.6061;-1.19,.0312,.3196;-3.4235,-.3282,1.3404;-4.3861,-.1603,.1789;3.5202,.0531,1.1958;.0828,.4901,-3.0545;3.0931,-1.0485,2.147;.2317,1.5308,-4.1318;4.3025,-1.8264,2.6451;-1.963,2.1925,.6501;-.1904,-2.8327,-.6222;.2646,-2.3853,1.0329;-2.0415,-2.7795,1.4678;-2.5052,-2.459,-.2111;-3.7861,-1.0961,2.0227;-3.3558,.5846,1.9287;-5.3668,.1246,.5595;-4.0593,.6168,-.5128;-4.5048,-1.0877,-.3815;4.176,.7647,1.7009;4.0702,-.3363,.3403;-.9494,.4354,-2.7058;.3737,-.495,-3.4235;2.4015,-1.7299,1.647;2.5522,-.6137,2.9897;4.8414,-2.2935,1.8193;5.0031,-1.178,3.1736;4.001,-2.6172,3.3321;-.0667,2.5177,-3.7783;1.2555,1.5842,-4.5011;-.4135,1.2664,-4.9694; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488935/Gau-3316738.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488935/" chk=opt-b3lyp-pople.chk #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 Imicyafos CONF696 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 32 31 16 16 14 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 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 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 0 1 0 0 2 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 -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 1 1 2 2 2 3 5 5 6 6 6 7 7 8 9 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 14 3 4 5 15 9 11 10 11 12 11 19 19 10 20 21 22 23 13 24 25 26 27 28 16 29 30 17 31 32 18 33 34 38 39 40 35 36 37 2.0701 1.8314 1.5883 1.4858 1.6987 1.449 1.4666 1.3688 1.4582 1.337 1.4544 1.3026 1.3021 1.1648 1.5197 1.0855 1.091 1.0877 1.0926 1.5179 1.0893 1.088 1.0899 1.0905 1.09 1.5168 1.0916 1.0891 1.5053 1.0909 1.0914 1.5218 1.0921 1.0916 1.0899 1.0897 1.0898 1.0911 1.0911 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 9 10 10 11 11 5 5 5 10 10 20 6 6 6 9 9 22 5 5 6 6 6 6 13 13 24 12 12 12 26 26 27 1 1 1 16 16 29 3 3 3 17 17 31 14 14 14 18 18 33 15 15 15 38 38 39 16 16 16 35 35 36 1 2 2 2 2 2 2 3 5 5 5 6 6 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 3 4 5 4 5 5 15 9 11 11 11 12 12 19 10 20 21 20 21 21 9 22 23 22 23 23 6 7 7 13 24 25 24 25 25 26 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 38 39 40 39 40 40 35 36 37 36 37 37 100.4651 100.0332 114.8144 110.307 117.3315 105.8768 107.9721 120.8255 122.003 124.757 109.9002 110.0246 119.0801 125.4802 125.8272 101.3527 111.495 110.6392 112.4056 111.6231 109.1702 102.6454 110.767 110.4303 112.4565 111.8317 108.6338 109.6165 118.8455 131.522 113.5775 106.1866 109.4307 110.2503 111.1307 105.8708 109.4069 111.9717 111.6173 107.7545 107.698 108.2267 114.2395 103.3553 108.9634 110.6354 112.0336 107.0457 108.0387 108.8899 109.7753 110.9162 110.8387 108.3599 110.6538 110.1401 109.5288 109.5241 110.1677 106.7489 111.5193 111.6738 108.8939 108.8321 107.8703 107.9138 111.3266 111.4082 110.936 107.6901 107.6392 107.6602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 7 7 19 19 8 8 12 12 -1 -2 187.668 estimate D2E/DX2|estimate D2E/DX2 180.5432 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 14 14 14 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 2 2 2 11 11 11 2 2 9 9 11 11 11 12 12 12 10 10 12 12 10 10 10 11 11 11 19 19 5 5 5 20 20 20 21 21 21 6 6 6 24 24 24 25 25 25 1 1 1 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 14 14 14 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 2 2 14 14 14 3 3 3 5 5 5 5 5 5 15 15 15 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 4 5 16 29 30 15 15 15 9 11 9 11 9 11 17 31 32 10 20 21 10 20 21 6 7 6 7 9 22 23 9 22 23 5 7 5 7 13 24 25 13 24 25 5 6 6 22 23 6 22 23 6 22 23 26 27 28 26 27 28 26 27 28 18 33 34 18 33 34 18 33 34 38 39 40 38 39 40 38 39 40 35 36 37 35 36 37 35 36 37 -140.493 -13.9446 108.3023 -75.9878 163.7386 50.1511 -168.6409 66.5255 -54.012 -109.2472 48.0033 143.3924 -59.3571 16.9443 174.1948 -165.2064 74.2452 -44.2316 -179.9124 -60.1176 61.5813 19.8355 139.6303 -98.6707 -166.3023 12.4061 -6.7137 171.9948 22.4838 142.7327 -96.8754 177.929 -61.8221 58.5698 -10.6091 170.902 -164.1223 17.3888 -78.6443 42.6825 156.533 72.7049 -165.9683 -52.1179 179.8183 -1.8067 -24.3176 -143.3912 94.0591 -143.4629 97.4635 -25.0862 93.478 -25.5956 -148.1453 178.5367 -62.0726 59.4389 59.5109 178.9015 -59.587 -57.5593 61.8314 -176.6571 -177.4596 61.2979 -55.8159 -61.3402 177.4173 60.3035 58.0212 -63.2214 179.6648 -60.328 61.683 -179.2484 58.9449 -179.044 -59.9754 179.3614 -58.6275 60.441 -60.3655 59.863 179.7892 61.2407 -178.5308 -58.6047 178.3679 -61.4036 58.5225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 579 A 560 A 880 579 1914.9375257352 40 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= 560 RedAO= T EigKep= 1.05D-05 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 Berny optimization. local minimum Step number 17 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00278 0.00378 0.00482 0.00533 0.00579 0.00698 0.00703 0.01111 0.01288 0.01610 0.01778 0.02113 0.02833 0.03186 0.03287 0.03837 0.04404 0.04555 0.04680 0.04780 0.05005 0.05209 0.05436 0.05552 0.05585 0.05586 0.05626 0.05649 0.05744 0.05789 0.05831 0.05998 0.06134 0.08047 0.08120 0.08155 0.08374 0.09741 0.10143 0.10436 0.10745 0.11202 0.11739 0.11862 0.12089 0.12514 0.13019 0.13418 0.14017 0.14307 0.15758 0.15990 0.15992 0.15999 0.16002 0.16006 0.16025 0.16225 0.16362 0.18543 0.20785 0.21419 0.21939 0.21998 0.22075 0.22228 0.22546 0.23096 0.23685 0.23958 0.24364 0.26366 0.26779 0.29620 0.30080 0.30630 0.30910 0.31923 0.32890 0.33344 0.34196 0.34482 0.34555 0.34631 0.34646 0.34675 0.34688 0.34716 0.34749 0.34788 0.34811 0.34815 0.34823 0.34828 0.34840 0.34860 0.34922 0.34944 0.35050 0.35126 0.35346 0.36440 0.37059 0.37457 0.39760 0.41192 0.52206 0.54330 0.55450 0.66662 0.71564 0.80997 1.24288 -6.82704396e-09 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 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 3.96709 3.50923 3.01675 2.82686 3.22468 2.78587 2.80566 2.61241 2.78663 2.54811 2.77839 2.48399 2.46182 2.21393 2.88405 2.05274 2.06239 2.05713 2.06649 2.88571 2.06104 2.05734 2.06541 2.06509 2.06443 2.88023 2.06536 2.06034 2.85133 2.06194 2.06278 2.89330 2.06587 2.06751 2.06458 2.06417 2.06625 2.06804 2.06816 2.06621 1.75212 1.73584 2.00110 1.96153 2.04916 1.84000 1.87081 2.13534 2.12896 2.20701 1.91247 1.91716 2.07321 2.17245 2.20498 1.77055 1.93491 1.91933 1.97154 1.94775 1.91557 1.79152 1.92752 1.91525 1.96675 1.95164 1.90839 1.91452 2.08204 2.28652 1.97475 1.84931 1.89760 1.93157 1.94062 1.86457 1.90825 1.94161 1.94040 1.88809 1.88974 1.89431 2.00388 1.78941 1.88555 1.93696 1.95367 1.88425 1.86854 1.88494 1.89013 1.95057 1.95520 1.91171 1.93412 1.91359 1.91105 1.91226 1.92248 1.86920 1.93218 1.93660 1.90252 1.90438 1.89323 1.89404 1.93856 1.93970 1.93230 1.88364 1.88351 1.88394 3.28123 3.15417 -2.61340 -0.41164 1.73049 -1.33225 2.84869 0.86145 -2.89992 1.21478 -0.86628 -1.93209 0.89947 2.47772 -0.97390 0.28179 3.11336 -3.04062 1.13957 -0.92926 -3.05260 -0.95462 1.16692 0.35248 2.45047 -1.71118 -2.97845 0.14938 -0.11510 3.01273 0.40458 2.50528 -1.67283 3.06164 -1.12084 0.98423 -0.19263 2.96487 -2.81618 0.34133 -1.36540 0.75401 2.75267 1.21587 -2.94790 -0.94924 -3.13930 -0.01488 -0.43513 -2.50851 1.61662 -2.50703 1.70277 -0.45528 1.60793 -0.46545 -2.62350 3.12667 -1.07229 1.04115 1.05426 3.13849 -1.03126 -1.01512 1.06910 -3.10065 -3.06848 1.10165 -0.94432 -1.04965 3.12048 1.07451 1.05686 -1.05620 -3.10217 -1.05074 1.06646 -3.13189 1.00992 3.12712 -1.07123 -3.12035 -1.00314 1.08169 -1.04535 1.05200 -3.13762 1.06849 -3.11733 -1.02377 3.12039 -1.06544 1.02812 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00010 -0.00010 -0.00008 0.00009 0.00009 0.00012 0.00022 0.00019 0.00003 -0.00000 0.00019 0.00019 0.00022 0.00012 0.00012 0.00015 -0.00014 -0.00010 -0.00008 -0.00005 0.00021 0.00023 0.00023 0.00013 0.00015 0.00015 -0.00007 -0.00011 -0.00016 -0.00015 -0.00017 -0.00015 -0.00013 -0.00016 -0.00017 -0.00015 -0.00018 0.00007 0.00008 0.00007 0.00006 0.00006 0.00005 0.00004 0.00004 0.00003 0.00017 0.00017 0.00017 0.00017 0.00017 0.00017 0.00014 0.00014 0.00014 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00014 0.00014 0.00014 0.00011 0.00011 0.00011 0.00014 0.00014 0.00015 3.96709 3.50918 3.01678 2.82689 3.22472 2.78582 2.80567 2.61240 2.78665 2.54815 2.77839 2.48398 2.46182 2.21394 2.88404 2.05274 2.06239 2.05712 2.06649 2.88572 2.06104 2.05734 2.06541 2.06509 2.06443 2.88026 2.06537 2.06034 2.85135 2.06194 2.06279 2.89329 2.06586 2.06751 2.06458 2.06417 2.06625 2.06804 2.06816 2.06621 1.75213 1.73584 2.00114 1.96153 2.04914 1.83995 1.87084 2.13538 2.12898 2.20695 1.91246 1.91713 2.07324 2.17242 2.20501 1.77053 1.93491 1.91934 1.97155 1.94774 1.91559 1.79150 1.92751 1.91525 1.96676 1.95163 1.90841 1.91451 2.08202 2.28656 1.97475 1.84932 1.89757 1.93158 1.94061 1.86458 1.90824 1.94159 1.94039 1.88810 1.88975 1.89431 2.00390 1.78941 1.88558 1.93694 1.95365 1.88425 1.86853 1.88495 1.89014 1.95057 1.95520 1.91170 1.93411 1.91357 1.91105 1.91228 1.92249 1.86921 1.93217 1.93658 1.90252 1.90438 1.89324 1.89406 1.93856 1.93969 1.93229 1.88364 1.88351 1.88395 3.28118 3.15422 -2.61333 -0.41157 1.73062 -1.33201 2.84893 0.86168 -2.89986 1.21480 -0.86624 -1.93207 0.89928 2.47777 -0.97406 0.28189 3.11323 -3.04075 1.13944 -0.92939 -3.05270 -0.95472 1.16684 0.35257 2.45056 -1.71107 -2.97824 0.14956 -0.11507 3.01273 0.40477 2.50547 -1.67261 3.06176 -1.12073 0.98438 -0.19277 2.96476 -2.81626 0.34128 -1.36519 0.75424 2.75290 1.21600 -2.94775 -0.94909 -3.13937 -0.01499 -0.43529 -2.50866 1.61645 -2.50718 1.70264 -0.45544 1.60777 -0.46560 -2.62368 3.12674 -1.07221 1.04121 1.05432 3.13855 -1.03121 -1.01508 1.06914 -3.10061 -3.06831 1.10182 -0.94414 -1.04948 3.12065 1.07469 1.05700 -1.05606 -3.10202 -1.05074 1.06644 -3.13190 1.00993 3.12711 -1.07123 -3.12034 -1.00316 1.08169 -1.04521 1.05214 -3.13748 1.06860 -3.11722 -1.02366 3.12053 -1.06529 1.02827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001065 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.026507e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 5 5 6 6 6 7 7 8 9 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 14 3 4 5 15 9 11 10 11 12 11 19 19 10 20 21 22 23 13 24 25 26 27 28 16 29 30 17 31 32 18 33 34 38 39 40 35 36 37 2.0993 1.857 1.5964 1.4959 1.7064 1.4742 1.4847 1.3824 1.4746 1.3484 1.4703 1.3145 1.3027 1.1716 1.5262 1.0863 1.0914 1.0886 1.0935 1.5271 1.0907 1.0887 1.093 1.0928 1.0924 1.5242 1.0929 1.0903 1.5089 1.0911 1.0916 1.5311 1.0932 1.0941 1.0925 1.0923 1.0934 1.0944 1.0944 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 2 9 10 10 11 11 5 5 5 10 10 20 6 6 6 9 9 22 5 5 6 6 6 6 13 13 24 12 12 12 26 26 27 1 1 1 16 16 29 3 3 3 17 17 31 14 14 14 18 18 33 15 15 15 38 38 39 16 16 16 35 35 36 1 2 2 2 2 2 2 3 5 5 5 6 6 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 3 4 5 4 5 5 15 9 11 11 11 12 12 19 10 20 21 20 21 21 9 22 23 22 23 23 6 7 7 13 24 25 24 25 25 26 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 38 39 40 39 40 40 35 36 37 36 37 37 100.389 99.4564 114.6545 112.3874 117.4081 105.4244 107.1898 122.3462 121.9805 126.4525 109.5763 109.8454 118.7861 124.4723 126.3363 101.4453 110.8624 109.9693 112.9611 111.5981 109.7542 102.6466 110.4385 109.7357 112.6864 111.8208 109.3427 109.6939 119.2921 131.0081 113.1447 105.9579 108.7243 110.6706 111.1892 106.8319 109.3345 111.2458 111.1765 108.1794 108.274 108.5357 114.8138 102.5257 108.034 110.9795 111.9373 107.9595 107.0596 107.9992 108.2967 111.7592 112.0249 109.5327 110.8171 109.6408 109.4951 109.5646 110.15 107.0972 110.7057 110.9587 109.0064 109.1128 108.4739 108.5205 111.0711 111.1366 110.7125 107.9247 107.9174 107.942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 7 19 8 12 -1 188.0004 -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 14 14 14 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 2 2 2 11 11 11 2 2 9 9 11 11 11 12 12 12 10 10 12 12 10 10 10 11 11 11 19 19 5 5 5 20 20 20 21 21 21 6 6 6 24 24 24 25 25 25 1 1 1 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 14 14 14 33 33 33 34 34 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 2 2 14 14 14 3 3 3 5 5 5 5 5 5 15 15 15 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 4 5 16 29 30 15 15 15 9 11 9 11 9 11 17 31 32 10 20 21 10 20 21 6 7 6 7 9 22 23 9 22 23 5 7 5 7 13 24 25 13 24 25 5 6 6 22 23 6 22 23 6 22 23 26 27 28 26 27 28 26 27 28 18 33 34 18 33 34 18 33 34 38 39 40 38 39 40 38 39 40 35 36 37 35 36 37 35 36 -149.7367 -23.5851 99.1497 -76.332 163.2178 49.3572 -166.1531 69.602 -49.6341 -110.7007 51.5358 141.9631 -55.8004 16.1456 178.3821 -174.2148 65.2928 -53.2424 -174.9013 -54.6955 66.8596 20.1957 140.4014 -98.0434 -170.6527 8.5586 -6.5946 172.6168 23.1807 143.542 -95.846 175.419 -64.2197 56.3923 -11.0372 169.8743 -161.3549 19.5565 -78.2319 43.2018 157.7164 69.6642 -168.9021 -54.3875 -179.8687 -0.8527 -24.9312 -143.7273 92.6256 -143.6422 97.5616 -26.0854 92.1278 -26.6683 -150.3154 179.1449 -61.4377 59.6533 60.4046 179.822 -59.087 -58.1623 61.2551 -177.654 -175.8107 63.1197 -54.1053 -60.1403 178.7901 61.5651 60.5537 -60.516 -177.741 -60.2032 61.1035 -179.4441 57.864 179.1706 -61.3769 -178.7826 -57.476 61.9765 -59.8944 60.2753 -179.7725 61.2202 -178.61 -58.6579 178.7853 -61.045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0455362376 PCM SMD-Coulomb. 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9676,.6806,1.387;.9937,.9615,-.4514;.1684,2.2851,-.1115;1.9023,1.0025,-1.639;-.1798,-.2395,-.7554;-1.797,-1.7346,-.388;-1.4185,.0636,1.1916;-3.0926,-.2716,2.9741;-.0022,-1.2614,-1.8176;-1.3449,-1.9853,-1.769;-1.1964,-.6289,.0967;-3.1313,-2.2017,.016;-4.2586,-1.2971,-.4767;3.532,-.1405,.8152;-.9319,2.7695,-.9647;3.3817,-1.6088,.4351;-1.3674,4.1036,-.4105;4.7393,-2.2202,.0783;-2.3327,-.1802,2.0871;.1915,-.7918,-2.7778;.8229,-1.9276,-1.5597;-1.2522,-3.0547,-1.9504;-2.0624,-1.559,-2.4756;-3.2351,-3.2059,-.3969;-3.1529,-2.3027,1.0998;-5.219,-1.7084,-.156;-4.1653,-.2887,-.0659;-4.262,-1.2289,-1.567;4.1898,-.0256,1.6804;3.9448,.4517,-.0019;-1.7367,2.0336,-.927;-.561,2.8527,-1.9879;2.7036,-1.7,-.4176;2.9284,-2.1567,1.2666;5.1968,-1.6964,-.7667;5.4317,-2.1645,.924;4.6289,-3.2723,-.198;-1.7141,3.9991,.6203;-.5483,4.8255,-.4409;-2.1924,4.4886,-1.0161; 0.3853651 0.2364612 0.1993002 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= 571 569 571 571 571 MxSgAt= 40 MxSgA2= 40. 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= 560 RedAO= T EigKep= 1.16D-05 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 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= 571 569 570 571 571 MxSgAt= 40 MxSgA2= 40. 1 -6.93778426e-03 -2.06061923e+00 -3.72127391e+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 16 15 8 8 7 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 0.001010828 0.012059509 0.003892627 -0.000954436 0.002178292 0.003734629 0.002454840 0.003500208 0.000378533 0.004828641 -0.008952130 -0.004116415 0.007004973 -0.000927484 -0.008050852 -0.002806497 -0.000481702 0.005143663 -0.001512281 0.013261926 -0.001080982 -0.007530068 0.010377059 0.003930413 0.001809346 -0.009465842 0.000864326 -0.001708022 -0.009146558 0.000378522 -0.001182473 -0.001407760 0.000728342 -0.005268652 0.001865113 0.005496970 -0.003386229 0.000538970 -0.003515549 0.004966420 -0.001731429 0.000610751 -0.007450541 -0.002592947 -0.009499459 -0.001399155 -0.002107723 0.001066630 0.000097818 0.002108045 -0.002507387 0.002100894 -0.002301144 0.001840631 0.006418066 -0.007547917 -0.003377409 0.000777552 -0.000061430 -0.001104930 0.000765733 0.000595077 0.001034417 -0.000312147 -0.000267725 0.001091181 -0.000786169 0.000700405 -0.001117416 -0.000257778 -0.001421754 0.000579841 0.001010192 0.001081287 -0.000394182 -0.001908512 0.000710387 0.001129328 0.001722291 0.001327318 -0.000500606 0.000554098 -0.001888176 -0.000655987 0.000005853 0.001372152 0.000694350 -0.000341499 -0.000839258 -0.001103043 -0.000462966 0.000389711 0.002399057 0.001615759 -0.000915769 0.000847872 -0.000742878 -0.000377361 -0.001169058 -0.000759952 0.001016125 0.001412395 0.000863931 -0.000774817 -0.002043979 0.001331758 0.001705708 0.001048920 -0.000806694 -0.001708032 0.001534633 -0.000326066 0.001403344 0.001827710 0.002266129 -0.000435720 0.000433061 -0.001702105 -0.000837957 -0.001861547 0.013261926 0.003538364 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1541.22574361746 -1541.22574659670 -0.000002979240 -1541.22574661080 -0.000000014093 -1541.22574662801 -0.000000017214 -1541.22574662911 -0.000000001096 -1541.22574662930 -0.000000000192 -1541.22574662920 0.000000000095 -1541.22574662924 -0.000000000037 -1541.22574663 8 1.536641838100e+03 -7.432141219247e+03 2.451142632756e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549065514 LenY= 7548729694 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) PT38699.900S 2024-09-20T16:05:42.000 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 S P O O N 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 0.040350 0.236438 -0.148249 -0.244018 -0.014191 0.088096 -0.078376 -0.523879 -0.306163 -0.206547 -0.220062 -0.283494 -0.394995 -0.580973 -0.150730 0.007939 -0.530277 -0.648779 0.063702 0.224410 0.227921 0.200393 0.205864 0.185733 0.188506 0.168652 0.165220 0.156499 0.218896 0.242943 0.204943 0.207565 0.180462 0.163613 0.150898 0.150974 0.154511 0.161204 0.165341 0.169658 -0.00000 -88.86208 -77.19491 -19.16518 -19.10710 -14.36504 -14.36467 -14.33127 -14.29472 -10.31927 -10.23686 -10.23297 -10.21969 -10.21545 -10.20988 -10.20443 -10.16808 -10.16099 -10.15946 -10.15447 -7.94882 -6.67711 -5.91248 -5.90879 -5.90288 -4.83946 -4.83845 -4.83785 -1.07829 -1.04354 -0.99731 -0.95251 -0.92274 -0.88544 -0.81557 -0.78356 -0.77152 -0.76207 -0.74701 -0.68427 -0.66870 -0.65419 -0.63793 -0.63246 -0.60180 -0.58619 -0.55015 -0.52156 -0.51453 -0.49273 -0.48729 -0.47770 -0.46213 -0.45853 -0.44972 -0.43998 -0.43283 -0.42561 -0.42208 -0.41122 -0.40717 -0.39893 -0.39464 -0.39050 -0.38942 -0.38091 -0.37613 -0.37297 -0.37120 -0.35895 -0.35364 -0.35185 -0.35049 -0.34048 -0.33936 -0.33342 -0.31711 -0.30964 -0.28195 -0.27346 -0.25818 -0.24980 -0.02995 -0.01084 -0.00025 0.00817 0.01536 0.01898 0.02167 0.02825 0.03081 0.03350 0.03467 0.03989 0.04141 0.04786 0.04880 0.05529 0.05936 0.06163 0.06520 0.06737 0.07079 0.07390 0.07716 0.08272 0.08419 0.08789 0.08953 0.09014 0.09325 0.09672 0.10105 0.10376 0.10954 0.10985 0.11158 0.11532 0.11749 0.11960 0.12620 0.12972 0.13233 0.13459 0.13710 0.14205 0.14866 0.15015 0.15265 0.15465 0.15915 0.16204 0.16799 0.17082 0.17186 0.17318 0.17769 0.18324 0.18526 0.18794 0.18983 0.19303 0.19833 0.19924 0.20272 0.20526 0.20905 0.20971 0.21508 0.21892 0.22039 0.22284 0.22804 0.22926 0.23417 0.23612 0.24232 0.24686 0.24781 0.25221 0.25519 0.25560 0.25868 0.26264 0.26595 0.26742 0.27218 0.27245 0.27810 0.28522 0.29146 0.29556 0.29919 0.30354 0.30607 0.31250 0.31635 0.31856 0.31984 0.32051 0.32279 0.33127 0.33959 0.34082 0.34482 0.34933 0.35213 0.35478 0.36099 0.36590 0.37043 0.37581 0.37921 0.38291 0.38814 0.39620 0.39756 0.40442 0.40839 0.41809 0.42597 0.43373 0.43664 0.44352 0.44519 0.45341 0.46634 0.47122 0.47891 0.48469 0.49958 0.51036 0.51292 0.51483 0.52801 0.54528 0.54798 0.55007 0.55622 0.56400 0.57293 0.58435 0.58806 0.59582 0.59876 0.60544 0.60918 0.61756 0.61911 0.63301 0.64552 0.65400 0.65559 0.66182 0.66495 0.67007 0.67492 0.68128 0.68514 0.68703 0.69294 0.69797 0.70277 0.70862 0.71317 0.71342 0.72920 0.73524 0.73864 0.74135 0.74418 0.74782 0.75663 0.76103 0.76332 0.77182 0.77753 0.78758 0.79007 0.79766 0.80400 0.81153 0.81823 0.82629 0.83786 0.86003 0.86501 0.87613 0.88478 0.89571 0.90079 0.90959 0.91760 0.92120 0.93265 0.94022 0.95227 0.96832 0.97356 0.98217 0.98898 0.99183 0.99545 1.00951 1.01143 1.03050 1.03609 1.05772 1.06333 1.07535 1.08459 1.08978 1.09564 1.10405 1.11457 1.13437 1.14509 1.15470 1.18147 1.19694 1.20183 1.21525 1.22650 1.23394 1.23630 1.25606 1.26184 1.27750 1.28158 1.28669 1.30085 1.30430 1.31466 1.32179 1.33181 1.35408 1.37525 1.38667 1.39138 1.42788 1.43720 1.45573 1.46420 1.46743 1.47148 1.49545 1.50775 1.51474 1.52972 1.54381 1.55188 1.55489 1.55779 1.56075 1.56333 1.56511 1.57088 1.58089 1.58507 1.58924 1.59354 1.60240 1.61138 1.61970 1.62692 1.63537 1.64098 1.65283 1.65471 1.66377 1.66662 1.67284 1.67469 1.68435 1.68628 1.69837 1.71450 1.71656 1.72697 1.72997 1.74108 1.74787 1.75060 1.75768 1.76603 1.77415 1.77707 1.79283 1.79431 1.81520 1.82670 1.83275 1.85191 1.85324 1.86281 1.87725 1.88559 1.90737 1.92374 1.93804 1.95412 1.96388 1.98861 2.00994 2.01590 2.02067 2.03010 2.03947 2.05425 2.07021 2.08239 2.09651 2.09953 2.11048 2.11455 2.12992 2.14909 2.15216 2.16297 2.16889 2.19005 2.19607 2.19977 2.21277 2.22381 2.22720 2.27223 2.27297 2.29790 2.30809 2.32519 2.33289 2.34214 2.34550 2.35720 2.37544 2.38527 2.46587 2.46979 2.47219 2.47867 2.48774 2.49208 2.49952 2.51134 2.51533 2.52459 2.52887 2.53595 2.54449 2.55924 2.57024 2.57533 2.58597 2.59374 2.59548 2.59793 2.60550 2.61899 2.62957 2.63599 2.65096 2.65542 2.66601 2.67184 2.67775 2.68599 2.69024 2.70776 2.71582 2.73011 2.73977 2.74350 2.78176 2.79058 2.80012 2.80568 2.81716 2.83988 2.85035 2.85520 2.86644 2.87739 2.88294 2.88832 2.89066 2.90670 2.91391 2.93254 2.93652 2.95514 2.96309 2.96905 2.97517 2.98410 2.99768 3.00767 3.02905 3.05615 3.06066 3.08664 3.10296 3.12925 3.20428 3.20849 3.22474 3.26028 3.28878 3.33955 3.36713 3.38617 3.44252 3.53989 3.55386 3.58598 3.59741 3.65693 3.72811 3.74829 3.75554 3.81691 3.81749 3.82339 3.82664 3.82859 3.82984 3.83097 3.84808 3.85029 3.91088 3.97422 3.97883 4.03577 4.05564 4.06330 4.08378 4.14183 4.19561 4.22976 4.24506 4.25333 4.35798 4.52476 4.64272 4.71341 4.91526 5.07033 5.09641 5.11132 5.13106 5.15417 5.20985 5.25718 5.45430 7.30637 8.00525 14.01057 14.04303 14.13641 17.35943 17.46260 17.52817 23.84017 23.85571 23.86659 23.86828 23.89538 23.90347 23.93021 23.97950 23.98191 24.00036 24.44408 35.47937 35.62150 35.69078 35.92934 49.90618 49.94818 163.43394 189.20272 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 S P O O N 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 0.107593 0.161614 -0.179035 -0.285770 0.007372 0.102899 -0.047812 -0.519749 -0.293761 -0.200597 -0.260605 -0.295670 -0.393844 -0.573385 -0.147482 -0.004723 -0.512326 -0.658864 0.063544 0.227758 0.227609 0.202497 0.207255 0.187466 0.190137 0.170739 0.166256 0.158415 0.219192 0.245234 0.210232 0.208906 0.176767 0.168398 0.152592 0.152692 0.155960 0.162167 0.167982 0.172348 -0.00000 1.68041367e-02 -2.29548126e+00 -3.66039110e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0427 -5.8345 -9.3038 10.9820 -131.5108 -115.0626 -151.8118 -4.3599 36.6836 4.9051 1.2842 17.7325 -19.0167 -4.3599 36.6836 4.9051 69.6574 -1.3617 -101.0927 -39.8245 -34.7316 -60.5091 57.6788 -8.9309 -33.3468 -2.4949 -4786.5663 -2312.9784 -1606.1083 53.3690 397.3315 2.1834 -11.4678 333.7837 49.3130 -1140.9857 -1280.6848 -619.5261 28.8621 44.0506 -32.5939 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1541.2257466 4.49E-9 6.327E-6 4.8350242,-14.7961824,9.9611582,22.6782974,11.8615712,-11.3659306 C01 [X(C11H21N4O2P1S1)] -0.907886 -4.2133173 0.3027868 -0.000002708 0.000007728 0.000007713 0.000006636 0.000006448 0.000010113 -0.000013756 -0.000003371 -0.000021194 0.000006901 -0.000009220 -0.000006280 -0.000025008 0.000008113 0.000005124 0.000002288 -0.000005260 0.000014915 -0.000004562 -0.000005051 0.000000934 -0.000008859 0.000001498 -0.000001125 0.000000568 -0.000010079 0.000004445 0.000002917 -0.000010673 -0.000011694 0.000012208 0.000002617 -0.000015117 -0.000006127 0.000002208 0.000005869 -0.000007671 -0.000002783 -0.000009569 0.000007827 0.000005332 -0.000004403 0.000014164 0.000002903 0.000020059 -0.000007391 -0.000005536 0.000007845 -0.000003423 0.000009112 -0.000010526 0.000002231 0.000002874 0.000000974 0.000011076 -0.000006654 -0.000000067 0.000000314 0.000002392 -0.000001262 -0.000002787 0.000002771 -0.000001859 0.000002357 0.000001596 -0.000001499 0.000005675 0.000001575 -0.000001336 0.000000820 -0.000002294 -0.000002459 0.000000136 -0.000003858 -0.000006062 0.000002901 -0.000003758 -0.000001404 0.000001664 -0.000002390 0.000000230 0.000001256 -0.000000469 0.000000271 -0.000002841 0.000000698 0.000003477 -0.000002063 0.000001907 0.000003148 0.000000046 -0.000001564 0.000000408 0.000000621 0.000001503 -0.000000314 0.000001898 0.000003246 0.000000034 0.000000414 0.000001161 -0.000000748 -0.000000551 0.000003473 0.000002286 -0.000002957 0.000001346 0.000001182 -0.000000472 0.000001825 -0.000000700 0.000001765 -0.000001111 0.000001671 0.000000862 0.000000955 0.000003605 0.000003630 0.000000791 0.000003314 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3938,1.1038,.3936;1.3693,-.2077,-.8861;.9529,.8192,-2.0353;2.1486,-1.4179,-1.2933;-.0999,-.7565,-.2137;-2.0133,-.7504,.9371;-1.0392,1.3359,.1818;-2.5788,3.0969,.9699;-.2905,-2.1649,.2157;-1.7662,-2.1657,.6049;-1.1037,.0303,.3196;-3.3824,-.3297,1.2694;-4.2722,-.157,.0405;3.6318,-.0594,1.1439;-.0529,.4892,-3.0614;3.0692,-.9911,2.2109;-.0732,1.6329,-4.0453;4.1823,-1.8343,2.8387;-1.9028,2.2029,.6289;-.066,-2.8506,-.5962;.3507,-2.3837,1.0713;-1.9732,-2.7998,1.4651;-2.4064,-2.4664,-.2292;-3.7816,-1.1017,1.9284;-3.334,.5884,1.8525;-5.2747,.1402,.3586;-3.8822,.617,-.6251;-4.3537,-1.0899,-.522;4.3704,.6237,1.5709;4.1115,-.6099,.3343;-1.0158,.3676,-2.5627;.2351,-.4519,-3.5335;2.3184,-1.6491,1.7653;2.5633,-.4011,2.9809;4.6847,-2.4473,2.0841;4.9368,-1.2004,3.3147;3.7762,-2.5049,3.6009;-.3428,2.5669,-3.5466;.9005,1.7522,-4.5258;-.8185,1.425,-4.8178; Gaussian 16 GINC-GUADALIX ALCAMI Optimization Imicyafos CONF696 water EM64L-G16RevC.01 114 C1[X(C11H21N4O2PS)] 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 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3938,1.1038,.3936;1.3693,-.2077,-.8861;.9529,.8192,-2.0353;2.1486,-1.4179,-1.2933;-.0999,-.7565,-.2137;-2.0133,-.7504,.9371;-1.0392,1.3359,.1818;-2.5788,3.0969,.9699;-.2905,-2.1649,.2157;-1.7662,-2.1657,.6049;-1.1037,.0303,.3196;-3.3824,-.3297,1.2694;-4.2722,-.157,.0405;3.6318,-.0594,1.1439;-.0529,.4892,-3.0614;3.0692,-.9911,2.2109;-.0732,1.6329,-4.0453;4.1823,-1.8343,2.8387;-1.9028,2.2029,.6289;-.066,-2.8506,-.5962;.3507,-2.3837,1.0713;-1.9732,-2.7998,1.4651;-2.4064,-2.4664,-.2292;-3.7816,-1.1017,1.9284;-3.334,.5884,1.8525;-5.2747,.1402,.3586;-3.8822,.617,-.6251;-4.3537,-1.0899,-.522;4.3704,.6237,1.5709;4.1115,-.6099,.3343;-1.0158,.3676,-2.5627;.2351,-.4519,-3.5335;2.3184,-1.6491,1.7653;2.5633,-.4011,2.9809;4.6847,-2.4473,2.0841;4.9368,-1.2004,3.3147;3.7762,-2.5049,3.6009;-.3428,2.5669,-3.5466;.9005,1.7522,-4.5258;-.8185,1.425,-4.8178; Optimization Imicyafos CONF696 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 32 31 16 16 14 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 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 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 0 1 0 0 2 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 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 1 1 2 2 2 3 5 5 6 6 6 7 7 8 9 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 14 3 4 5 15 9 11 10 11 12 11 19 19 10 20 21 22 23 13 24 25 26 27 28 16 29 30 17 31 32 18 33 34 38 39 40 35 36 37 2.0993 1.857 1.5964 1.4959 1.7064 1.4742 1.4847 1.3824 1.4746 1.3484 1.4703 1.3145 1.3027 1.1716 1.5262 1.0863 1.0914 1.0886 1.0935 1.5271 1.0907 1.0887 1.093 1.0928 1.0924 1.5242 1.0929 1.0903 1.5089 1.0911 1.0916 1.5311 1.0932 1.0941 1.0925 1.0923 1.0934 1.0944 1.0944 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 1 3 3 4 2 2 2 9 10 10 11 11 5 5 5 10 10 20 6 6 6 9 9 22 5 5 6 6 6 6 13 13 24 12 12 12 26 26 27 1 1 1 16 16 29 3 3 3 17 17 31 14 14 14 18 18 33 15 15 15 38 38 39 16 16 16 35 35 36 1 2 2 2 2 2 2 3 5 5 5 6 6 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 3 4 5 4 5 5 15 9 11 11 11 12 12 19 10 20 21 20 21 21 9 22 23 22 23 23 6 7 7 13 24 25 24 25 25 26 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 38 39 40 39 40 40 35 36 37 36 37 37 100.389 99.4564 114.6545 112.3874 117.4081 105.4244 107.1898 122.3462 121.9805 126.4525 109.5763 109.8454 118.7861 124.4723 126.3363 101.4453 110.8624 109.9693 112.9611 111.5981 109.7542 102.6466 110.4385 109.7357 112.6864 111.8208 109.3427 109.6939 119.2921 131.0081 113.1447 105.9579 108.7243 110.6706 111.1892 106.8319 109.3345 111.2458 111.1765 108.1794 108.274 108.5357 114.8138 102.5257 108.034 110.9795 111.9373 107.9595 107.0596 107.9992 108.2967 111.7592 112.0249 109.5327 110.8171 109.6408 109.4951 109.5646 110.15 107.0972 110.7057 110.9587 109.0064 109.1128 108.4739 108.5205 111.0711 111.1366 110.7125 107.9247 107.9174 107.942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 7 7 19 19 8 8 12 12 -1 -2 188.0004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.7208 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 14 14 14 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 2 2 2 11 11 11 2 2 9 9 11 11 11 12 12 12 10 10 12 12 10 10 10 11 11 11 19 19 5 5 5 20 20 20 21 21 21 6 6 6 24 24 24 25 25 25 1 1 1 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 14 14 14 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 2 2 14 14 14 3 3 3 5 5 5 5 5 5 15 15 15 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 4 5 16 29 30 15 15 15 9 11 9 11 9 11 17 31 32 10 20 21 10 20 21 6 7 6 7 9 22 23 9 22 23 5 7 5 7 13 24 25 13 24 25 5 6 6 22 23 6 22 23 6 22 23 26 27 28 26 27 28 26 27 28 18 33 34 18 33 34 18 33 34 38 39 40 38 39 40 38 39 40 35 36 37 35 36 37 35 36 37 -149.7367 -23.5851 99.1497 -76.332 163.2178 49.3572 -166.1531 69.602 -49.6341 -110.7007 51.5358 141.9631 -55.8004 16.1456 178.3821 -174.2148 65.2928 -53.2424 -174.9013 -54.6955 66.8596 20.1957 140.4014 -98.0434 -170.6527 8.5586 -6.5946 172.6168 23.1807 143.542 -95.846 175.419 -64.2197 56.3923 -11.0372 169.8743 -161.3549 19.5565 -78.2319 43.2018 157.7164 69.6642 -168.9021 -54.3875 -179.8687 -0.8527 -24.9312 -143.7273 92.6256 -143.6422 97.5616 -26.0854 92.1278 -26.6683 -150.3154 179.1449 -61.4377 59.6533 60.4046 179.822 -59.087 -58.1623 61.2551 -177.654 -175.8107 63.1197 -54.1053 -60.1403 178.7901 61.5651 60.5537 -60.516 -177.741 -60.2032 61.1035 -179.4441 57.864 179.1706 -61.3769 -178.7826 -57.476 61.9765 -59.8944 60.2753 -179.7725 61.2202 -178.61 -58.6579 178.7853 -61.045 58.9072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00064 0.00205 0.00212 0.00217 0.00260 0.00274 0.00283 0.00299 0.00489 0.00571 0.00682 0.00852 0.01031 0.01401 0.01715 0.03350 0.03687 0.03781 0.04118 0.04268 0.04303 0.04342 0.04398 0.04413 0.04460 0.04474 0.04477 0.04486 0.04496 0.04731 0.04818 0.05168 0.05416 0.06186 0.06974 0.07009 0.07327 0.08241 0.08353 0.08607 0.08896 0.09423 0.09678 0.10173 0.10469 0.11509 0.11652 0.12013 0.12156 0.12233 0.12401 0.12476 0.13037 0.13137 0.13218 0.13706 0.13796 0.14069 0.14684 0.15001 0.15851 0.16479 0.16572 0.16614 0.17099 0.17760 0.18339 0.18816 0.20526 0.22262 0.22424 0.23351 0.23689 0.23957 0.25351 0.26546 0.27693 0.28444 0.28515 0.29868 0.30344 0.31318 0.31667 0.32360 0.32569 0.32983 0.33149 0.33315 0.33387 0.33400 0.33462 0.33471 0.33612 0.33649 0.33662 0.33733 0.33871 0.34129 0.34310 0.34323 0.34330 0.34508 0.34843 0.34927 0.35371 0.35965 0.37630 0.40179 0.42559 0.49065 0.56054 0.56497 0.68707 1.06365 Angle between quadratic step and forces= 75.72 degrees. 1 2 0.00043990 0.00000015 0.00000008 0.00000001 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 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 3.96709 3.50923 3.01675 2.82686 3.22468 2.78587 2.80566 2.61241 2.78663 2.54811 2.77839 2.48399 2.46182 2.21393 2.88405 2.05274 2.06239 2.05713 2.06649 2.88571 2.06104 2.05734 2.06541 2.06509 2.06443 2.88023 2.06536 2.06034 2.85133 2.06194 2.06278 2.89330 2.06587 2.06751 2.06458 2.06417 2.06625 2.06804 2.06816 2.06621 1.75212 1.73584 2.00110 1.96153 2.04916 1.84000 1.87081 2.13534 2.12896 2.20701 1.91247 1.91716 2.07321 2.17245 2.20498 1.77055 1.93491 1.91933 1.97154 1.94775 1.91557 1.79152 1.92752 1.91525 1.96675 1.95164 1.90839 1.91452 2.08204 2.28652 1.97475 1.84931 1.89760 1.93157 1.94062 1.86457 1.90825 1.94161 1.94040 1.88809 1.88974 1.89431 2.00388 1.78941 1.88555 1.93696 1.95367 1.88425 1.86854 1.88494 1.89013 1.95057 1.95520 1.91171 1.93412 1.91359 1.91105 1.91226 1.92248 1.86920 1.93218 1.93660 1.90252 1.90438 1.89323 1.89404 1.93856 1.93970 1.93230 1.88364 1.88351 1.88394 3.28123 3.15417 -2.61340 -0.41164 1.73049 -1.33225 2.84869 0.86145 -2.89992 1.21478 -0.86628 -1.93209 0.89947 2.47772 -0.97390 0.28179 3.11336 -3.04062 1.13957 -0.92926 -3.05260 -0.95462 1.16692 0.35248 2.45047 -1.71118 -2.97845 0.14938 -0.11510 3.01273 0.40458 2.50528 -1.67283 3.06164 -1.12084 0.98423 -0.19263 2.96487 -2.81618 0.34133 -1.36540 0.75401 2.75267 1.21587 -2.94790 -0.94924 -3.13930 -0.01488 -0.43513 -2.50851 1.61662 -2.50703 1.70277 -0.45528 1.60793 -0.46545 -2.62350 3.12667 -1.07229 1.04115 1.05426 3.13849 -1.03126 -1.01512 1.06910 -3.10065 -3.06848 1.10165 -0.94432 -1.04965 3.12048 1.07451 1.05686 -1.05620 -3.10217 -1.05074 1.06646 -3.13189 1.00992 3.12712 -1.07123 -3.12035 -1.00314 1.08169 -1.04535 1.05200 -3.13762 1.06849 -3.11733 -1.02377 3.12039 -1.06544 1.02812 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00002 0.00002 0.00007 -0.00011 0.00003 -0.00004 0.00004 0.00004 0.00002 -0.00002 -0.00002 0.00001 -0.00004 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00004 0.00005 -0.00006 -0.00004 -0.00003 0.00003 0.00010 -0.00004 -0.00010 -0.00001 -0.00007 0.00003 -0.00006 0.00005 -0.00004 -0.00001 -0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00005 0.00002 -0.00003 0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00004 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00003 0.00006 0.00043 0.00044 0.00046 0.00011 0.00013 0.00010 0.00049 0.00042 0.00043 0.00021 -0.00044 0.00020 -0.00045 0.00025 -0.00040 -0.00038 -0.00039 -0.00039 -0.00040 -0.00042 -0.00037 0.00016 0.00015 0.00019 0.00062 0.00060 0.00004 0.00001 0.00032 0.00031 0.00037 0.00011 0.00010 0.00016 -0.00023 -0.00019 -0.00003 0.00000 0.00041 0.00045 0.00046 0.00016 0.00021 0.00022 -0.00014 -0.00017 -0.00028 -0.00025 -0.00030 -0.00024 -0.00021 -0.00027 -0.00031 -0.00028 -0.00033 0.00020 0.00019 0.00019 0.00016 0.00015 0.00016 0.00013 0.00012 0.00013 0.00009 0.00008 0.00007 0.00007 0.00007 0.00006 0.00009 0.00009 0.00008 0.00002 -0.00003 -0.00001 0.00005 0.00000 0.00002 0.00000 -0.00004 -0.00003 0.00015 0.00015 0.00015 0.00013 0.00012 0.00013 0.00017 0.00017 0.00018 0.00004 0.00000 0.00002 0.00002 0.00007 -0.00011 0.00003 -0.00004 0.00004 0.00004 0.00002 -0.00002 -0.00002 0.00001 -0.00004 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00004 0.00005 -0.00006 -0.00004 -0.00003 0.00003 0.00010 -0.00004 -0.00010 -0.00001 -0.00007 0.00003 -0.00006 0.00005 -0.00004 -0.00001 -0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00005 0.00002 -0.00003 0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00004 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00003 0.00006 0.00043 0.00044 0.00046 0.00011 0.00013 0.00010 0.00049 0.00042 0.00043 0.00021 -0.00044 0.00020 -0.00045 0.00025 -0.00040 -0.00038 -0.00039 -0.00039 -0.00040 -0.00042 -0.00037 0.00016 0.00015 0.00019 0.00062 0.00060 0.00004 0.00001 0.00032 0.00031 0.00037 0.00011 0.00010 0.00016 -0.00023 -0.00019 -0.00003 0.00000 0.00041 0.00045 0.00046 0.00016 0.00021 0.00022 -0.00014 -0.00017 -0.00028 -0.00025 -0.00030 -0.00024 -0.00021 -0.00027 -0.00031 -0.00028 -0.00033 0.00020 0.00019 0.00019 0.00016 0.00015 0.00016 0.00013 0.00012 0.00013 0.00009 0.00008 0.00007 0.00007 0.00007 0.00006 0.00009 0.00009 0.00008 0.00002 -0.00003 -0.00001 0.00005 0.00000 0.00002 0.00000 -0.00004 -0.00003 0.00015 0.00015 0.00015 0.00013 0.00012 0.00013 0.00017 0.00017 0.00018 3.96713 3.50923 3.01678 2.82688 3.22474 2.78576 2.80569 2.61236 2.78667 2.54815 2.77841 2.48397 2.46181 2.21393 2.88402 2.05274 2.06238 2.05712 2.06647 2.88573 2.06104 2.05733 2.06540 2.06509 2.06442 2.88026 2.06536 2.06034 2.85137 2.06194 2.06279 2.89329 2.06586 2.06750 2.06457 2.06417 2.06624 2.06803 2.06816 2.06620 1.75212 1.73589 2.00115 1.96147 2.04912 1.83997 1.87084 2.13544 2.12892 2.20691 1.91246 1.91709 2.07324 2.17239 2.20503 1.77051 1.93490 1.91932 1.97156 1.94775 1.91562 1.79149 1.92750 1.91526 1.96676 1.95161 1.90844 1.91452 2.08202 2.28654 1.97477 1.84932 1.89755 1.93159 1.94059 1.86460 1.90822 1.94157 1.94041 1.88810 1.88975 1.89432 2.00386 1.78941 1.88556 1.93695 1.95366 1.88428 1.86853 1.88498 1.89016 1.95056 1.95519 1.91168 1.93410 1.91357 1.91104 1.91229 1.92249 1.86922 1.93215 1.93656 1.90253 1.90437 1.89326 1.89406 1.93855 1.93969 1.93230 1.88365 1.88351 1.88395 3.28120 3.15423 -2.61297 -0.41120 1.73095 -1.33213 2.84882 0.86154 -2.89943 1.21520 -0.86585 -1.93188 0.89903 2.47792 -0.97435 0.28204 3.11295 -3.04100 1.13919 -0.92965 -3.05301 -0.95504 1.16655 0.35264 2.45062 -1.71099 -2.97783 0.14997 -0.11506 3.01274 0.40490 2.50559 -1.67246 3.06175 -1.12074 0.98439 -0.19286 2.96467 -2.81621 0.34133 -1.36500 0.75446 2.75313 1.21603 -2.94769 -0.94902 -3.13944 -0.01506 -0.43541 -2.50876 1.61632 -2.50727 1.70256 -0.45554 1.60763 -0.46573 -2.62383 3.12687 -1.07210 1.04134 1.05442 3.13863 -1.03111 -1.01499 1.06922 -3.10052 -3.06839 1.10173 -0.94424 -1.04958 3.12054 1.07457 1.05695 -1.05611 -3.10209 -1.05073 1.06643 -3.13190 1.00997 3.12712 -1.07121 -3.12034 -1.00319 1.08167 -1.04521 1.05215 -3.13747 1.06862 -3.11721 -1.02364 3.12056 -1.06527 1.02830 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001620 0.000440 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.468302e-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 1 1 2 2 2 3 5 5 6 6 6 7 7 8 9 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 14 3 4 5 15 9 11 10 11 12 11 19 19 10 20 21 22 23 13 24 25 26 27 28 16 29 30 17 31 32 18 33 34 38 39 40 35 36 37 2.0993 1.857 1.5964 1.4959 1.7064 1.4742 1.4847 1.3824 1.4746 1.3484 1.4703 1.3145 1.3027 1.1716 1.5262 1.0863 1.0914 1.0886 1.0935 1.5271 1.0907 1.0887 1.093 1.0928 1.0924 1.5242 1.0929 1.0903 1.5089 1.0911 1.0916 1.5311 1.0932 1.0941 1.0925 1.0923 1.0934 1.0944 1.0944 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 2 9 10 10 11 11 5 5 5 10 10 20 6 6 6 9 9 22 5 5 6 6 6 6 13 13 24 12 12 12 26 26 27 1 1 1 16 16 29 3 3 3 17 17 31 14 14 14 18 18 33 15 15 15 38 38 39 16 16 16 35 35 36 1 2 2 2 2 2 2 3 5 5 5 6 6 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 3 4 5 4 5 5 15 9 11 11 11 12 12 19 10 20 21 20 21 21 9 22 23 22 23 23 6 7 7 13 24 25 24 25 25 26 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 38 39 40 39 40 40 35 36 37 36 37 37 100.389 99.4564 114.6545 112.3874 117.4081 105.4244 107.1898 122.3462 121.9805 126.4525 109.5763 109.8454 118.7861 124.4723 126.3363 101.4453 110.8624 109.9693 112.9611 111.5981 109.7542 102.6466 110.4385 109.7357 112.6864 111.8208 109.3427 109.6939 119.2921 131.0081 113.1447 105.9579 108.7243 110.6706 111.1892 106.8319 109.3345 111.2458 111.1765 108.1794 108.274 108.5357 114.8138 102.5257 108.034 110.9795 111.9373 107.9595 107.0596 107.9992 108.2967 111.7592 112.0249 109.5327 110.8171 109.6408 109.4951 109.5646 110.15 107.0972 110.7057 110.9587 109.0064 109.1128 108.4739 108.5205 111.0711 111.1366 110.7125 107.9247 107.9174 107.942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 7 19 8 12 -1 188.0004 -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 14 14 14 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 2 2 2 11 11 11 2 2 9 9 11 11 11 12 12 12 10 10 12 12 10 10 10 11 11 11 19 19 5 5 5 20 20 20 21 21 21 6 6 6 24 24 24 25 25 25 1 1 1 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 14 14 14 33 33 33 34 34 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 2 2 14 14 14 3 3 3 5 5 5 5 5 5 15 15 15 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 4 5 16 29 30 15 15 15 9 11 9 11 9 11 17 31 32 10 20 21 10 20 21 6 7 6 7 9 22 23 9 22 23 5 7 5 7 13 24 25 13 24 25 5 6 6 22 23 6 22 23 6 22 23 26 27 28 26 27 28 26 27 28 18 33 34 18 33 34 18 33 34 38 39 40 38 39 40 38 39 40 35 36 37 35 36 37 35 36 -149.7367 -23.5851 99.1497 -76.332 163.2178 49.3572 -166.1531 69.602 -49.6341 -110.7007 51.5358 141.9631 -55.8004 16.1456 178.3821 -174.2148 65.2928 -53.2424 -174.9013 -54.6955 66.8596 20.1957 140.4014 -98.0434 -170.6527 8.5586 -6.5946 172.6168 23.1807 143.542 -95.846 175.419 -64.2197 56.3923 -11.0372 169.8743 -161.3549 19.5565 -78.2319 43.2018 157.7164 69.6642 -168.9021 -54.3875 -179.8687 -0.8527 -24.9312 -143.7273 92.6256 -143.6422 97.5616 -26.0854 92.1278 -26.6683 -150.3154 179.1449 -61.4377 59.6533 60.4046 179.822 -59.087 -58.1623 61.2551 -177.654 -175.8107 63.1197 -54.1053 -60.1403 178.7901 61.5651 60.5537 -60.516 -177.741 -60.2032 61.1035 -179.4441 57.864 179.1706 -61.3769 -178.7826 -57.476 61.9765 -59.8944 60.2753 -179.7725 61.2202 -178.61 -58.6579 178.7853 -61.045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 560 A 560 880 579 81 81 1903.1634622742 40 40 40 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 -0.0456914705 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.099293 0.000000 2.838440 1.596398 0.000000 3.043806 1.495912 2.642880 0.000000 3.169806 1.706426 2.628580 2.580399 0.000000 4.812062 3.880845 4.483014 4.768803 2.232858 0.000000 3.447361 3.053575 3.025141 4.463378 2.327458 2.423229 0.000000 5.388049 5.472874 5.166445 6.917611 4.732272 3.888754 2.468243 0.000000 4.233351 2.792821 3.939285 2.963814 1.484691 2.342896 3.580135 5.787146 0.000000 5.295285 3.986079 4.824319 4.414516 2.330832 1.474619 3.601244 5.337441 1.526176 0.000000 3.659280 2.761563 3.224535 3.908447 1.382426 1.348403 1.314469 3.464499 2.343251 2.311436 0.000000 6.015472 5.219176 5.571000 6.192155 3.627194 1.470261 3.073693 3.532310 3.746663 2.534601 2.494811 0.000000 6.793335 5.717335 5.706463 6.677953 4.222836 2.501700 3.563818 3.784039 4.462740 3.260862 3.186253 1.527053 0.000000 1.857002 3.043270 4.249174 3.159976 4.031620 5.690969 4.968953 6.968725 4.547402 5.819414 4.807511 7.020443 7.981184 0.000000 4.277934 2.690751 1.474218 3.407317 3.108575 4.622495 3.493996 5.425010 4.223746 4.839984 3.570085 5.523730 5.276495 5.618003 0.000000 2.854320 3.618626 5.077963 3.648125 3.997021 5.245188 5.139149 7.081738 4.079919 5.228768 4.693935 6.553301 7.700751 1.524155 6.303576 0.000000 5.105850 3.930538 2.398977 4.670910 4.515692 5.853974 4.346306 5.794273 5.712021 6.238638 4.762654 6.561217 6.126155 6.596832 1.508860 7.476597 0.000000 4.220147 4.942957 6.420735 4.624148 5.367988 6.570848 6.661324 8.574434 5.195664 6.362734 6.145252 7.870807 9.062055 2.515127 7.625373 1.531069 8.804551 0.000000 4.441148 4.337334 4.143368 5.763523 3.566255 2.971359 1.302740 1.171560 4.674102 4.370766 2.335433 3.002260 3.395457 6.001170 4.469481 6.117540 5.051771 7.629534 0.000000 4.761073 3.021519 4.071457 2.728161 2.129079 3.248719 4.368061 6.643786 1.086265 2.191494 3.196142 4.564413 5.035201 4.949008 4.151111 4.600758 5.656739 5.556927 5.514757 0.000000 4.098324 3.099105 4.502504 3.123550 2.121824 2.876502 4.069256 6.215234 1.091368 2.178647 2.916818 4.265404 5.233727 4.021601 5.049339 3.260066 6.518685 4.255155 5.129387 1.781132 0.000000 5.954613 4.839480 5.823482 5.148585 3.240879 2.116750 4.429878 5.948384 2.189925 1.088585 3.174589 2.850484 3.781451 6.247350 5.915636 5.408650 7.322908 6.380363 5.072604 2.808812 2.393511 0.000000 6.014630 4.448550 5.034113 4.793666 2.871263 2.111725 4.061515 5.693660 2.183056 1.093537 2.869082 2.786341 2.981185 6.643663 4.721864 6.173478 6.067273 7.295300 4.774100 2.399946 3.049512 1.780283 0.000000 6.734626 5.937414 6.466570 6.756198 4.273516 2.057407 4.063629 4.471408 4.031292 2.635435 3.322770 1.090655 2.167311 7.527270 6.428977 6.857480 7.544276 8.049124 4.017313 4.820617 4.410671 2.523589 2.899792 0.000000 5.933123 5.500480 5.791919 6.631754 4.066654 2.091556 2.935309 2.764401 4.418426 3.405811 2.763268 1.088698 2.172318 7.031640 5.909435 6.604859 6.819721 7.958435 2.480374 5.338846 4.798004 3.671770 3.811258 1.749984 0.000000 7.728904 6.768593 6.706369 7.762846 5.283075 3.429976 4.404605 4.047688 5.493292 4.205640 4.172659 2.152125 1.092969 8.943276 6.251803 8.621572 6.977031 9.974189 3.962035 6.081753 6.206739 4.557214 3.920125 2.497219 2.489780 0.000000 6.376749 5.322309 5.040645 6.399827 4.045000 2.793406 3.041481 3.223763 4.620203 3.705910 2.992793 2.176125 1.092799 7.748981 4.540390 7.677921 5.219092 9.112778 2.829407 5.156453 5.458921 4.437141 3.441290 3.079686 2.537681 1.770333 0.000000 7.154006 5.802119 5.839146 6.556103 4.278054 2.778803 4.167278 4.785973 4.267258 3.020298 3.539186 2.174995 1.092449 8.222247 5.238258 7.910602 6.176695 9.203879 4.263120 4.635763 5.132651 3.541059 2.402635 2.516298 3.081338 1.771107 1.773888 0.000000 2.350176 3.966652 4.972119 4.160344 5.007261 6.560588 5.630302 7.400561 5.597919 6.809710 5.646540 7.816944 8.811653 1.092943 6.406349 2.170348 7.232230 2.772151 6.537070 6.037318 5.045019 7.209261 7.662478 8.340232 7.709620 9.733008 8.539763 9.133826 0.000000 2.427093 3.028318 4.199282 2.674903 4.249405 6.156031 5.508138 7.674917 4.670112 6.086203 5.254390 7.557190 8.401066 1.090287 5.484605 2.180233 6.459296 2.788627 6.646058 4.830995 4.222982 6.564987 6.800526 8.067495 7.692665 9.416208 8.144047 8.521984 1.765817 0.000000 4.572439 2.971662 2.087579 3.848711 2.760513 3.807056 2.910499 4.729863 3.828717 4.124841 2.903311 4.557667 4.201916 5.959963 1.091130 6.428069 2.165147 7.813036 3.787012 3.889211 4.758484 5.212752 3.925643 5.475272 4.991714 5.169548 3.468859 4.175029 6.794359 5.969708 0.000000 4.743596 2.890423 2.091711 3.100459 3.350504 5.013025 4.315513 6.386851 4.155363 4.905961 4.107412 6.014048 5.759862 5.793867 1.091578 6.428049 2.168758 7.622042 5.379891 3.804204 4.994938 5.947746 4.685537 6.810884 6.544420 6.771770 5.153005 5.525740 6.656706 5.478213 1.782849 0.000000 3.076653 3.163643 4.733071 3.072023 3.249829 4.500865 4.763599 6.865875 3.077960 4.277627 4.076969 5.872459 6.974081 2.153662 5.787276 1.093209 7.089074 2.158767 5.826495 3.564560 2.212077 4.453405 5.193244 6.126737 6.079855 7.926980 7.021232 7.075475 3.068246 2.518527 5.823749 5.818118 0.000000 2.997967 4.051816 5.407911 4.413068 4.174279 5.024449 4.881670 6.536182 4.347626 5.244504 4.551503 6.187536 7.445140 2.152453 6.644314 1.094077 7.775394 2.166854 5.679703 5.070503 3.531753 5.350909 6.266454 6.469697 6.085349 8.282830 7.455559 7.784015 2.510750 3.073329 6.643301 6.918143 1.759368 0.000000 4.551544 4.982977 6.447178 4.347254 5.570530 7.004180 7.120039 9.205323 5.321970 6.624351 6.538943 8.380042 9.468246 2.773994 7.585799 2.178667 8.766741 1.094358 8.193705 5.469563 4.451223 6.695931 7.458882 8.573981 8.577249 10.433746 9.493266 9.504077 3.129494 2.601292 7.874799 7.438940 2.517517 3.080831 0.000000 4.506559 5.599925 6.969414 5.390278 6.165597 7.359340 7.208390 8.969354 6.152947 7.294240 6.853705 8.611032 9.829283 2.778028 8.270803 2.179537 9.343296 1.094424 8.097903 6.561005 5.240753 7.329942 8.251316 8.828511 8.587490 10.715030 9.828556 10.052198 2.586345 3.148432 8.510944 8.340460 3.075359 2.526610 1.769916 0.000000 5.022028 5.586074 7.126582 5.271105 5.712491 6.610095 7.044919 8.870664 5.302257 6.309573 6.403782 7.836628 9.108601 3.469652 8.247035 2.173437 9.508147 1.093390 7.952822 5.700782 4.260066 6.140470 7.272973 7.866861 7.948679 9.971450 9.287514 9.224816 3.776554 3.791386 8.318991 8.225222 2.495420 2.506281 1.768998 1.769329 0.000000 5.015410 4.208007 2.648976 5.211765 4.712943 5.822228 3.987657 5.067470 6.045413 6.454306 4.686197 6.389323 5.977201 6.685398 2.153129 7.579482 1.092527 8.978759 4.472201 6.174981 6.805453 7.521782 6.371631 7.433657 6.481670 6.742639 4.986442 6.213565 7.223429 6.707712 2.501576 3.073577 7.285102 7.737110 9.062137 9.441572 9.683805 0.000000 5.181785 4.160337 2.660053 4.696455 5.088114 6.678102 5.108614 6.642017 6.264549 6.984691 5.519047 7.500839 7.159148 6.548831 2.156124 7.590238 1.092312 8.824359 5.884924 6.128801 6.981149 8.054278 6.869783 8.469005 7.743951 8.036768 6.275255 7.191388 7.105153 6.285742 3.073000 2.507125 7.290947 7.984564 8.697564 9.299628 9.614425 1.779958 0.000000 6.130304 4.786466 3.353669 5.413652 5.145193 6.267260 5.005298 6.276237 6.205005 6.572402 5.330955 6.834227 6.167138 7.586168 2.132324 8.387695 1.093412 9.708378 5.607758 6.055458 7.110194 7.658822 6.222521 7.789415 7.177773 6.950054 5.255252 6.105466 8.269330 7.415499 2.498468 2.506429 7.913766 8.694355 9.639318 10.303085 10.364884 1.773761 1.774106 0.000000 C11H21N4O2PS 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 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9676,.6806,1.387;.9937,.9615,-.4514;.1684,2.2851,-.1115;1.9023,1.0025,-1.639;-.1798,-.2395,-.7554;-1.797,-1.7346,-.388;-1.4185,.0636,1.1916;-3.0926,-.2716,2.9741;-.0022,-1.2614,-1.8176;-1.3449,-1.9853,-1.769;-1.1964,-.6289,.0967;-3.1313,-2.2017,.016;-4.2586,-1.2971,-.4767;3.532,-.1405,.8152;-.9319,2.7695,-.9647;3.3817,-1.6088,.4351;-1.3674,4.1036,-.4105;4.7393,-2.2202,.0783;-2.3327,-.1802,2.0871;.1915,-.7918,-2.7778;.8229,-1.9276,-1.5597;-1.2522,-3.0547,-1.9504;-2.0624,-1.559,-2.4756;-3.2351,-3.2059,-.3969;-3.1529,-2.3027,1.0998;-5.219,-1.7084,-.156;-4.1653,-.2887,-.0659;-4.262,-1.2289,-1.567;4.1898,-.0256,1.6804;3.9448,.4517,-.0019;-1.7367,2.0336,-.927;-.561,2.8527,-1.9879;2.7036,-1.7,-.4176;2.9284,-2.1567,1.2666;5.1968,-1.6964,-.7667;5.4317,-2.1645,.924;4.6289,-3.2723,-.198;-1.7141,3.9991,.6203;-.5483,4.8255,-.4409;-2.1924,4.4886,-1.0161; 0.3853651 0.2364612 0.1993002 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= 560 RedAO= T EigKep= 1.16D-05 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 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= 571 569 570 571 571 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1541.22574662923 -1541.22574663 1 1.536641839371e+03 -7.432141210578e+03 2.451142622816e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549065514 LenY= 7548729694 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12376 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 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= 800000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 1.87D+02 4.39D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 2.89D+01 9.05D-01. 120 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 6.91D-01 9.62D-02. 120 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 3.11D-03 6.35D-03. 120 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 7.66D-06 1.95D-04. 98 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.30D-08 9.37D-06. 31 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.77D-11 3.93D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 2.31D-14 2.33D-08. 1 vectors produced by pass 8 Test12= 3.88D-14 1.00D-09 XBig12= 3.31D-17 1.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 733 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.716 -1.308 267.488 -26.308 14.074 306.464 308.135 1.346 266.538 -32.239 14.317 324.294 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26007.900S 2024-09-20T17:00:24.000 -88.86208 -77.19491 -19.16518 -19.10710 -14.36504 -14.36467 -14.33127 -14.29472 -10.31927 -10.23686 -10.23297 -10.21969 -10.21545 -10.20988 -10.20443 -10.16808 -10.16099 -10.15946 -10.15447 -7.94882 -6.67711 -5.91248 -5.90879 -5.90288 -4.83946 -4.83845 -4.83785 -1.07829 -1.04354 -0.99731 -0.95251 -0.92274 -0.88544 -0.81557 -0.78356 -0.77152 -0.76207 -0.74701 -0.68427 -0.66870 -0.65419 -0.63793 -0.63246 -0.60180 -0.58619 -0.55015 -0.52156 -0.51453 -0.49273 -0.48729 -0.47770 -0.46213 -0.45853 -0.44972 -0.43998 -0.43283 -0.42561 -0.42208 -0.41122 -0.40717 -0.39893 -0.39464 -0.39050 -0.38942 -0.38091 -0.37613 -0.37297 -0.37120 -0.35895 -0.35364 -0.35185 -0.35049 -0.34048 -0.33936 -0.33342 -0.31711 -0.30964 -0.28195 -0.27346 -0.25818 -0.24980 -0.02995 -0.01084 -0.00025 0.00817 0.01536 0.01898 0.02167 0.02825 0.03081 0.03350 0.03467 0.03989 0.04141 0.04786 0.04880 0.05529 0.05936 0.06163 0.06520 0.06737 0.07079 0.07390 0.07716 0.08272 0.08419 0.08789 0.08953 0.09014 0.09325 0.09672 0.10105 0.10376 0.10954 0.10985 0.11158 0.11532 0.11749 0.11960 0.12620 0.12972 0.13233 0.13459 0.13710 0.14205 0.14866 0.15015 0.15265 0.15465 0.15915 0.16204 0.16799 0.17082 0.17186 0.17318 0.17769 0.18324 0.18526 0.18794 0.18983 0.19303 0.19833 0.19924 0.20272 0.20526 0.20905 0.20971 0.21508 0.21892 0.22039 0.22284 0.22804 0.22926 0.23417 0.23612 0.24232 0.24686 0.24781 0.25221 0.25519 0.25560 0.25868 0.26264 0.26595 0.26742 0.27218 0.27245 0.27810 0.28522 0.29146 0.29556 0.29919 0.30354 0.30607 0.31250 0.31635 0.31856 0.31984 0.32051 0.32279 0.33127 0.33959 0.34082 0.34482 0.34933 0.35213 0.35478 0.36099 0.36590 0.37043 0.37581 0.37921 0.38291 0.38814 0.39620 0.39756 0.40442 0.40839 0.41809 0.42597 0.43373 0.43664 0.44352 0.44519 0.45341 0.46634 0.47122 0.47891 0.48469 0.49958 0.51036 0.51292 0.51483 0.52801 0.54528 0.54798 0.55007 0.55622 0.56400 0.57293 0.58435 0.58806 0.59582 0.59876 0.60544 0.60918 0.61756 0.61911 0.63301 0.64552 0.65400 0.65559 0.66182 0.66495 0.67007 0.67492 0.68128 0.68514 0.68703 0.69294 0.69797 0.70277 0.70862 0.71317 0.71342 0.72920 0.73524 0.73864 0.74135 0.74418 0.74782 0.75663 0.76103 0.76332 0.77182 0.77753 0.78758 0.79007 0.79766 0.80400 0.81153 0.81823 0.82629 0.83786 0.86003 0.86501 0.87613 0.88478 0.89571 0.90079 0.90959 0.91760 0.92120 0.93265 0.94022 0.95227 0.96832 0.97356 0.98217 0.98898 0.99183 0.99545 1.00951 1.01143 1.03050 1.03609 1.05772 1.06333 1.07535 1.08459 1.08978 1.09564 1.10405 1.11457 1.13437 1.14509 1.15470 1.18147 1.19694 1.20183 1.21525 1.22650 1.23394 1.23630 1.25606 1.26184 1.27750 1.28158 1.28669 1.30085 1.30430 1.31466 1.32179 1.33181 1.35408 1.37525 1.38667 1.39138 1.42788 1.43720 1.45573 1.46420 1.46743 1.47148 1.49545 1.50775 1.51474 1.52972 1.54381 1.55188 1.55489 1.55779 1.56075 1.56333 1.56511 1.57088 1.58089 1.58507 1.58924 1.59354 1.60240 1.61138 1.61970 1.62692 1.63537 1.64098 1.65283 1.65471 1.66377 1.66662 1.67284 1.67469 1.68435 1.68628 1.69837 1.71450 1.71656 1.72697 1.72997 1.74108 1.74787 1.75060 1.75768 1.76603 1.77415 1.77707 1.79283 1.79431 1.81520 1.82670 1.83275 1.85191 1.85324 1.86281 1.87725 1.88559 1.90737 1.92374 1.93804 1.95412 1.96388 1.98861 2.00994 2.01590 2.02067 2.03010 2.03947 2.05425 2.07021 2.08239 2.09651 2.09953 2.11048 2.11455 2.12992 2.14909 2.15216 2.16297 2.16889 2.19005 2.19607 2.19977 2.21277 2.22381 2.22720 2.27223 2.27297 2.29790 2.30809 2.32519 2.33289 2.34214 2.34550 2.35720 2.37544 2.38527 2.46587 2.46979 2.47219 2.47867 2.48774 2.49208 2.49952 2.51134 2.51533 2.52459 2.52887 2.53595 2.54449 2.55924 2.57024 2.57533 2.58597 2.59374 2.59548 2.59793 2.60550 2.61899 2.62957 2.63599 2.65096 2.65542 2.66601 2.67184 2.67775 2.68599 2.69024 2.70776 2.71582 2.73011 2.73977 2.74350 2.78176 2.79058 2.80012 2.80568 2.81716 2.83988 2.85035 2.85520 2.86644 2.87739 2.88294 2.88832 2.89066 2.90670 2.91391 2.93254 2.93652 2.95514 2.96309 2.96905 2.97517 2.98410 2.99768 3.00767 3.02905 3.05615 3.06066 3.08664 3.10296 3.12925 3.20428 3.20849 3.22474 3.26028 3.28878 3.33955 3.36713 3.38617 3.44252 3.53989 3.55386 3.58598 3.59741 3.65693 3.72811 3.74829 3.75554 3.81691 3.81749 3.82339 3.82664 3.82859 3.82984 3.83097 3.84808 3.85029 3.91088 3.97422 3.97883 4.03577 4.05564 4.06330 4.08378 4.14183 4.19561 4.22976 4.24506 4.25333 4.35798 4.52476 4.64272 4.71341 4.91526 5.07033 5.09641 5.11132 5.13106 5.15417 5.20985 5.25718 5.45430 7.30637 8.00525 14.01057 14.04303 14.13641 17.35943 17.46260 17.52817 23.84017 23.85571 23.86659 23.86828 23.89538 23.90347 23.93021 23.97950 23.98191 24.00036 24.44408 35.47937 35.62150 35.69078 35.92934 49.90618 49.94818 163.43394 189.20272 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 S P O O N 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 0.107593 0.161615 -0.179035 -0.285771 0.007372 0.102899 -0.047812 -0.519748 -0.293761 -0.200597 -0.260605 -0.295670 -0.393844 -0.573385 -0.147482 -0.004723 -0.512326 -0.658864 0.063544 0.227758 0.227609 0.202497 0.207255 0.187466 0.190137 0.170739 0.166256 0.158415 0.219192 0.245234 0.210232 0.208906 0.176767 0.168398 0.152592 0.152692 0.155960 0.162167 0.167983 0.172348 -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 S P O O N N N N C C C C C C C C C C C 0.107593 0.161615 -0.179035 -0.285771 0.007372 0.102899 -0.047812 -0.519748 0.161606 0.209155 -0.260605 0.081933 0.101565 -0.108960 0.271656 0.340442 -0.009829 -0.197621 0.063544 0.00000 1.68025679e-02 -2.29548187e+00 -3.66038975e+00 3.15716451e+02 -1.30814562e+00 2.67488242e+02 -2.63077510e+01 1.40739740e+01 3.06463767e+02 -9.9428 -0.0017 -0.0005 0.0010 2.5090 10.1273 18.7640 21.9738 29.1291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4681 21.7900 28.8413 44.8057 59.0908 67.1635 73.7007 81.7079 102.5872 103.0729 113.3026 148.4165 164.9133 186.3031 196.9831 203.2518 231.0999 244.1489 246.7426 254.1756 260.4540 275.0274 292.7222 308.9379 338.2593 357.4626 378.4762 415.4051 425.1870 482.8102 521.7280 551.0556 567.1998 588.3714 650.3851 688.2113 719.4305 744.1252 745.8198 759.2429 806.9583 829.0811 839.3743 866.4090 908.7756 937.9507 952.0271 988.3809 1000.1529 1004.8726 1037.3288 1040.7246 1074.8240 1090.7923 1100.4268 1115.3276 1118.5299 1126.6025 1164.6552 1175.9932 1181.2444 1215.4091 1243.3319 1250.9683 1252.1549 1282.8092 1287.5591 1307.7553 1311.4596 1329.3666 1358.5439 1372.9200 1386.0287 1395.1124 1402.9052 1409.9167 1415.4350 1419.0293 1449.0238 1463.1061 1465.6546 1471.8578 1478.1280 1478.4262 1478.6417 1483.9860 1491.1489 1501.6538 1504.2653 1512.5143 1518.3778 1631.9038 2205.5710 3019.9275 3034.8704 3035.9779 3040.6948 3053.1600 3061.7904 3063.2443 3069.8303 3073.4090 3085.1816 3088.8656 3091.3581 3101.9256 3102.1004 3106.1726 3106.5986 3123.7511 3126.2898 3128.9943 3135.8595 3157.6212 3.8472 3.2903 4.0038 3.7884 3.2699 2.0428 3.4240 2.5176 4.1245 3.6927 6.0843 3.3718 2.9793 2.4946 2.5003 3.0929 1.8115 2.1360 1.5202 2.6609 1.4779 5.2464 7.5835 4.6437 2.6756 4.3002 5.4705 4.3024 6.2639 7.2762 4.0371 9.4928 12.3451 12.1303 3.7784 4.5650 9.2740 1.2324 4.4419 4.1711 1.2246 1.0950 1.7791 1.2419 1.9179 2.1168 5.8154 3.0781 2.5714 2.4700 2.9952 3.8630 3.0450 1.2993 1.9477 2.0257 2.0902 1.6706 1.5038 2.8222 6.4406 2.9084 1.1656 2.3136 1.5272 1.2343 1.5845 1.5382 1.2178 1.1024 1.3676 1.3582 1.2793 1.2131 1.2357 1.5697 1.2440 1.2904 1.0887 1.0382 1.8769 1.0538 1.0943 1.0725 1.0383 1.0428 1.0866 1.0865 1.0886 1.1268 1.3038 6.8981 12.5918 1.0351 1.0353 1.0348 1.0622 1.0666 1.0664 1.0574 1.0848 1.0762 1.0679 1.1024 1.1005 1.1016 1.1057 1.0986 1.1013 1.1058 1.1100 1.1004 1.1045 1.1028 0.0006 0.0009 0.0020 0.0045 0.0067 0.0054 0.0110 0.0099 0.0256 0.0231 0.0460 0.0438 0.0477 0.0510 0.0572 0.0753 0.0570 0.0750 0.0545 0.1013 0.0591 0.2338 0.3829 0.2611 0.1804 0.3237 0.4617 0.4374 0.6672 0.9993 0.6474 1.6984 2.3400 2.4741 0.9417 1.2739 2.8281 0.4021 1.4557 1.4167 0.4698 0.4434 0.7385 0.5493 0.9332 1.0972 3.1055 1.7717 1.5155 1.4695 1.8989 2.4652 2.0726 0.9108 1.3896 1.4846 1.5407 1.2493 1.2018 2.2996 5.2949 2.5313 1.0616 2.1332 1.4108 1.1967 1.5476 1.5500 1.2341 1.1478 1.4872 1.5084 1.4480 1.3911 1.4329 1.8384 1.4684 1.5309 1.3468 1.3094 2.3755 1.3450 1.4086 1.3811 1.3375 1.3530 1.4235 1.4435 1.4513 1.5188 1.7710 10.8236 36.0893 5.5620 5.6183 5.6194 5.7864 5.8580 5.8899 5.8462 6.0230 5.9895 5.9888 6.1971 6.1963 6.2450 6.2689 6.2451 6.2624 6.3574 6.3917 6.3474 6.3994 6.4784 0.8627 0.5802 6.4280 5.4546 1.2536 4.4052 2.6481 7.7793 6.6865 3.8429 3.6309 7.8938 6.1584 4.4540 8.2275 4.7350 4.3246 2.3575 9.4080 9.2840 1.7252 12.3691 14.4366 9.2212 15.8790 26.3373 1.3028 21.0709 61.5924 103.8462 13.6300 61.1258 29.5219 401.2534 12.4725 28.3650 71.7377 11.3685 7.1079 78.5316 25.1861 3.4418 44.6719 0.8250 24.4068 48.1891 591.7160 62.1531 42.1120 221.3726 2.4764 55.7773 89.0149 5.0083 107.9757 5.2739 18.0666 21.2853 19.6138 269.1508 345.8994 49.6583 14.3977 35.5914 22.2602 36.9291 278.1007 225.3238 87.3205 3.3319 43.5191 6.4970 29.4544 4.1880 2.7834 45.6847 16.3200 23.6805 6.4587 7.9454 338.9214 2.1404 14.6083 12.1702 12.6550 22.9603 15.4540 6.3470 38.2053 73.0715 325.1150 1552.8253 1203.8068 47.3074 16.3302 19.0131 23.5759 50.1192 11.0302 32.3874 23.6581 20.1287 14.8800 58.8829 83.3941 24.7051 2.9857 54.5837 33.6108 16.2964 56.2181 21.6904 26.6104 10.7181 -0.04 -0.10 0.04 -0.02 -0.04 0.04 0.00 -0.02 0.04 -0.00 -0.04 0.05 -0.04 -0.01 0.01 -0.04 -0.01 0.02 -0.05 0.01 -0.00 -0.08 0.04 -0.02 -0.02 -0.03 0.03 -0.02 -0.03 0.03 -0.05 -0.00 0.01 -0.04 -0.00 0.01 -0.04 -0.01 -0.01 0.02 0.04 0.02 0.03 -0.00 0.01 0.13 0.06 -0.10 0.17 0.10 -0.11 0.18 0.18 -0.13 -0.06 0.03 -0.01 -0.01 -0.05 0.03 -0.03 -0.03 0.06 -0.02 -0.03 0.04 -0.01 -0.04 0.01 -0.04 -0.01 0.03 -0.05 0.01 0.01 -0.04 -0.01 -0.02 -0.05 -0.01 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.04 0.01 0.13 0.07 -0.03 0.08 0.10 0.02 -0.13 -0.01 0.15 0.08 -0.12 0.16 -0.04 -0.16 0.16 0.28 -0.08 0.16 0.17 -0.11 0.26 0.20 -0.21 0.19 0.23 -0.09 0.24 0.02 -0.20 0.19 0.11 -0.13 -0.03 0.02 0.01 -0.02 0.04 0.01 -0.02 0.03 0.02 -0.01 0.05 0.01 -0.02 0.04 -0.02 0.03 -0.02 -0.01 0.01 -0.03 0.01 0.06 -0.12 0.04 -0.01 0.07 -0.04 0.01 0.03 -0.03 0.01 -0.00 -0.01 0.07 -0.08 0.02 0.01 -0.12 0.06 -0.05 -0.03 0.02 -0.01 0.03 0.00 -0.09 -0.02 0.01 0.18 0.17 -0.18 -0.10 -0.07 0.04 0.04 -0.07 0.03 -0.05 0.09 -0.04 0.01 0.08 -0.08 0.03 0.03 -0.05 -0.02 0.02 0.00 0.10 -0.08 0.01 0.10 -0.09 0.02 0.04 -0.17 0.08 -0.02 -0.12 0.06 -0.02 -0.11 0.06 -0.05 -0.05 0.02 -0.03 -0.04 0.02 -0.09 0.13 0.17 -0.06 -0.16 -0.03 -0.08 -0.00 0.00 -0.12 -0.01 0.01 -0.07 -0.08 0.04 -0.12 -0.09 0.05 -0.13 -0.06 0.03 0.23 0.37 -0.14 0.26 0.07 -0.34 0.18 0.17 -0.18 0.01 0.04 0.01 -0.01 -0.02 0.01 -0.04 -0.03 -0.01 -0.01 -0.01 0.01 0.02 -0.05 0.04 -0.04 -0.00 -0.02 0.03 -0.08 0.05 0.10 -0.17 0.09 0.00 -0.03 0.01 -0.03 0.02 -0.02 0.01 -0.04 0.02 -0.10 0.11 -0.09 0.01 0.28 -0.04 0.01 0.05 0.01 -0.05 -0.09 -0.03 0.02 0.04 0.03 -0.01 -0.02 -0.15 0.02 0.04 0.02 0.06 -0.12 0.07 0.03 -0.01 0.03 -0.03 -0.06 0.01 -0.07 0.02 -0.05 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Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C11H21N4O2PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3938,1.1038,.3936;1.3693,-.2077,-.8861;.9529,.8192,-2.0353;2.1486,-1.4179,-1.2933;-.0999,-.7565,-.2137;-2.0133,-.7504,.9371;-1.0392,1.3359,.1818;-2.5788,3.0969,.9699;-.2905,-2.1649,.2157;-1.7662,-2.1657,.6049;-1.1037,.0303,.3196;-3.3824,-.3297,1.2694;-4.2722,-.157,.0405;3.6318,-.0594,1.1439;-.0529,.4892,-3.0614;3.0692,-.9911,2.2109;-.0732,1.6329,-4.0453;4.1823,-1.8343,2.8387;-1.9028,2.2029,.6289;-.066,-2.8506,-.5962;.3507,-2.3837,1.0713;-1.9732,-2.7998,1.4651;-2.4064,-2.4664,-.2292;-3.7816,-1.1017,1.9284;-3.334,.5884,1.8525;-5.2747,.1402,.3586;-3.8822,.617,-.6251;-4.3537,-1.0899,-.522;4.3704,.6237,1.5709;4.1115,-.6099,.3343;-1.0158,.3676,-2.5627;.2351,-.4519,-3.5335;2.3184,-1.6491,1.7653;2.5633,-.4011,2.9809;4.6847,-2.4473,2.0841;4.9368,-1.2004,3.3147;3.7762,-2.5049,3.6009;-.3428,2.5669,-3.5466;.9005,1.7522,-4.5258;-.8185,1.425,-4.8178; oldchk=opt-b3lyp-pople.chk #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 Imicyafos CONF696 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 32 31 16 16 14 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 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 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 0 1 0 0 2 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 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 560 A 560 880 579 81 81 1903.1634622742 40 40 40 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 -0.0456914705 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.099293 0.000000 2.838440 1.596398 0.000000 3.043806 1.495912 2.642880 0.000000 3.169806 1.706426 2.628580 2.580399 0.000000 4.812062 3.880845 4.483014 4.768803 2.232858 0.000000 3.447361 3.053575 3.025141 4.463378 2.327458 2.423229 0.000000 5.388049 5.472874 5.166445 6.917611 4.732272 3.888754 2.468243 0.000000 4.233351 2.792821 3.939285 2.963814 1.484691 2.342896 3.580135 5.787146 0.000000 5.295285 3.986079 4.824319 4.414516 2.330832 1.474619 3.601244 5.337441 1.526176 0.000000 3.659280 2.761563 3.224535 3.908447 1.382426 1.348403 1.314469 3.464499 2.343251 2.311436 0.000000 6.015472 5.219176 5.571000 6.192155 3.627194 1.470261 3.073693 3.532310 3.746663 2.534601 2.494811 0.000000 6.793335 5.717335 5.706463 6.677953 4.222836 2.501700 3.563818 3.784039 4.462740 3.260862 3.186253 1.527053 0.000000 1.857002 3.043270 4.249174 3.159976 4.031620 5.690969 4.968953 6.968725 4.547402 5.819414 4.807511 7.020443 7.981184 0.000000 4.277934 2.690751 1.474218 3.407317 3.108575 4.622495 3.493996 5.425010 4.223746 4.839984 3.570085 5.523730 5.276495 5.618003 0.000000 2.854320 3.618626 5.077963 3.648125 3.997021 5.245188 5.139149 7.081738 4.079919 5.228768 4.693935 6.553301 7.700751 1.524155 6.303576 0.000000 5.105850 3.930538 2.398977 4.670910 4.515692 5.853974 4.346306 5.794273 5.712021 6.238638 4.762654 6.561217 6.126155 6.596832 1.508860 7.476597 0.000000 4.220147 4.942957 6.420735 4.624148 5.367988 6.570848 6.661324 8.574434 5.195664 6.362734 6.145252 7.870807 9.062055 2.515127 7.625373 1.531069 8.804551 0.000000 4.441148 4.337334 4.143368 5.763523 3.566255 2.971359 1.302740 1.171560 4.674102 4.370766 2.335433 3.002260 3.395457 6.001170 4.469481 6.117540 5.051771 7.629534 0.000000 4.761073 3.021519 4.071457 2.728161 2.129079 3.248719 4.368061 6.643786 1.086265 2.191494 3.196142 4.564413 5.035201 4.949008 4.151111 4.600758 5.656739 5.556927 5.514757 0.000000 4.098324 3.099105 4.502504 3.123550 2.121824 2.876502 4.069256 6.215234 1.091368 2.178647 2.916818 4.265404 5.233727 4.021601 5.049339 3.260066 6.518685 4.255155 5.129387 1.781132 0.000000 5.954613 4.839480 5.823482 5.148585 3.240879 2.116750 4.429878 5.948384 2.189925 1.088585 3.174589 2.850484 3.781451 6.247350 5.915636 5.408650 7.322908 6.380363 5.072604 2.808812 2.393511 0.000000 6.014630 4.448550 5.034113 4.793666 2.871263 2.111725 4.061515 5.693660 2.183056 1.093537 2.869082 2.786341 2.981185 6.643663 4.721864 6.173478 6.067273 7.295300 4.774100 2.399946 3.049512 1.780283 0.000000 6.734626 5.937414 6.466570 6.756198 4.273516 2.057407 4.063629 4.471408 4.031292 2.635435 3.322770 1.090655 2.167311 7.527270 6.428977 6.857480 7.544276 8.049124 4.017313 4.820617 4.410671 2.523589 2.899792 0.000000 5.933123 5.500480 5.791919 6.631754 4.066654 2.091556 2.935309 2.764401 4.418426 3.405811 2.763268 1.088698 2.172318 7.031640 5.909435 6.604859 6.819721 7.958435 2.480374 5.338846 4.798004 3.671770 3.811258 1.749984 0.000000 7.728904 6.768593 6.706369 7.762846 5.283075 3.429976 4.404605 4.047688 5.493292 4.205640 4.172659 2.152125 1.092969 8.943276 6.251803 8.621572 6.977031 9.974189 3.962035 6.081753 6.206739 4.557214 3.920125 2.497219 2.489780 0.000000 6.376749 5.322309 5.040645 6.399827 4.045000 2.793406 3.041481 3.223763 4.620203 3.705910 2.992793 2.176125 1.092799 7.748981 4.540390 7.677921 5.219092 9.112778 2.829407 5.156453 5.458921 4.437141 3.441290 3.079686 2.537681 1.770333 0.000000 7.154006 5.802119 5.839146 6.556103 4.278054 2.778803 4.167278 4.785973 4.267258 3.020298 3.539186 2.174995 1.092449 8.222247 5.238258 7.910602 6.176695 9.203879 4.263120 4.635763 5.132651 3.541059 2.402635 2.516298 3.081338 1.771107 1.773888 0.000000 2.350176 3.966652 4.972119 4.160344 5.007261 6.560588 5.630302 7.400561 5.597919 6.809710 5.646540 7.816944 8.811653 1.092943 6.406349 2.170348 7.232230 2.772151 6.537070 6.037318 5.045019 7.209261 7.662478 8.340232 7.709620 9.733008 8.539763 9.133826 0.000000 2.427093 3.028318 4.199282 2.674903 4.249405 6.156031 5.508138 7.674917 4.670112 6.086203 5.254390 7.557190 8.401066 1.090287 5.484605 2.180233 6.459296 2.788627 6.646058 4.830995 4.222982 6.564987 6.800526 8.067495 7.692665 9.416208 8.144047 8.521984 1.765817 0.000000 4.572439 2.971662 2.087579 3.848711 2.760513 3.807056 2.910499 4.729863 3.828717 4.124841 2.903311 4.557667 4.201916 5.959963 1.091130 6.428069 2.165147 7.813036 3.787012 3.889211 4.758484 5.212752 3.925643 5.475272 4.991714 5.169548 3.468859 4.175029 6.794359 5.969708 0.000000 4.743596 2.890423 2.091711 3.100459 3.350504 5.013025 4.315513 6.386851 4.155363 4.905961 4.107412 6.014048 5.759862 5.793867 1.091578 6.428049 2.168758 7.622042 5.379891 3.804204 4.994938 5.947746 4.685537 6.810884 6.544420 6.771770 5.153005 5.525740 6.656706 5.478213 1.782849 0.000000 3.076653 3.163643 4.733071 3.072023 3.249829 4.500865 4.763599 6.865875 3.077960 4.277627 4.076969 5.872459 6.974081 2.153662 5.787276 1.093209 7.089074 2.158767 5.826495 3.564560 2.212077 4.453405 5.193244 6.126737 6.079855 7.926980 7.021232 7.075475 3.068246 2.518527 5.823749 5.818118 0.000000 2.997967 4.051816 5.407911 4.413068 4.174279 5.024449 4.881670 6.536182 4.347626 5.244504 4.551503 6.187536 7.445140 2.152453 6.644314 1.094077 7.775394 2.166854 5.679703 5.070503 3.531753 5.350909 6.266454 6.469697 6.085349 8.282830 7.455559 7.784015 2.510750 3.073329 6.643301 6.918143 1.759368 0.000000 4.551544 4.982977 6.447178 4.347254 5.570530 7.004180 7.120039 9.205323 5.321970 6.624351 6.538943 8.380042 9.468246 2.773994 7.585799 2.178667 8.766741 1.094358 8.193705 5.469563 4.451223 6.695931 7.458882 8.573981 8.577249 10.433746 9.493266 9.504077 3.129494 2.601292 7.874799 7.438940 2.517517 3.080831 0.000000 4.506559 5.599925 6.969414 5.390278 6.165597 7.359340 7.208390 8.969354 6.152947 7.294240 6.853705 8.611032 9.829283 2.778028 8.270803 2.179537 9.343296 1.094424 8.097903 6.561005 5.240753 7.329942 8.251316 8.828511 8.587490 10.715030 9.828556 10.052198 2.586345 3.148432 8.510944 8.340460 3.075359 2.526610 1.769916 0.000000 5.022028 5.586074 7.126582 5.271105 5.712491 6.610095 7.044919 8.870664 5.302257 6.309573 6.403782 7.836628 9.108601 3.469652 8.247035 2.173437 9.508147 1.093390 7.952822 5.700782 4.260066 6.140470 7.272973 7.866861 7.948679 9.971450 9.287514 9.224816 3.776554 3.791386 8.318991 8.225222 2.495420 2.506281 1.768998 1.769329 0.000000 5.015410 4.208007 2.648976 5.211765 4.712943 5.822228 3.987657 5.067470 6.045413 6.454306 4.686197 6.389323 5.977201 6.685398 2.153129 7.579482 1.092527 8.978759 4.472201 6.174981 6.805453 7.521782 6.371631 7.433657 6.481670 6.742639 4.986442 6.213565 7.223429 6.707712 2.501576 3.073577 7.285102 7.737110 9.062137 9.441572 9.683805 0.000000 5.181785 4.160337 2.660053 4.696455 5.088114 6.678102 5.108614 6.642017 6.264549 6.984691 5.519047 7.500839 7.159148 6.548831 2.156124 7.590238 1.092312 8.824359 5.884924 6.128801 6.981149 8.054278 6.869783 8.469005 7.743951 8.036768 6.275255 7.191388 7.105153 6.285742 3.073000 2.507125 7.290947 7.984564 8.697564 9.299628 9.614425 1.779958 0.000000 6.130304 4.786466 3.353669 5.413652 5.145193 6.267260 5.005298 6.276237 6.205005 6.572402 5.330955 6.834227 6.167138 7.586168 2.132324 8.387695 1.093412 9.708378 5.607758 6.055458 7.110194 7.658822 6.222521 7.789415 7.177773 6.950054 5.255252 6.105466 8.269330 7.415499 2.498468 2.506429 7.913766 8.694355 9.639318 10.303085 10.364884 1.773761 1.774106 0.000000 C11H21N4O2PS 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 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9676,.6806,1.387;.9937,.9615,-.4514;.1684,2.2851,-.1115;1.9023,1.0025,-1.639;-.1798,-.2395,-.7554;-1.797,-1.7346,-.388;-1.4185,.0636,1.1916;-3.0926,-.2716,2.9741;-.0022,-1.2614,-1.8176;-1.3449,-1.9853,-1.769;-1.1964,-.6289,.0967;-3.1313,-2.2017,.016;-4.2586,-1.2971,-.4767;3.532,-.1405,.8152;-.9319,2.7695,-.9647;3.3817,-1.6088,.4351;-1.3674,4.1036,-.4105;4.7393,-2.2202,.0783;-2.3327,-.1802,2.0871;.1915,-.7918,-2.7778;.8229,-1.9276,-1.5597;-1.2522,-3.0547,-1.9504;-2.0624,-1.559,-2.4756;-3.2351,-3.2059,-.3969;-3.1529,-2.3027,1.0998;-5.219,-1.7084,-.156;-4.1653,-.2887,-.0659;-4.262,-1.2289,-1.567;4.1898,-.0256,1.6804;3.9448,.4517,-.0019;-1.7367,2.0336,-.927;-.561,2.8527,-1.9879;2.7036,-1.7,-.4176;2.9284,-2.1567,1.2666;5.1968,-1.6964,-.7667;5.4317,-2.1645,.924;4.6289,-3.2723,-.198;-1.7141,3.9991,.6203;-.5483,4.8255,-.4409;-2.1924,4.4886,-1.0161; 0.3853651 0.2364612 0.1993002 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= 560 RedAO= T EigKep= 1.16D-05 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 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= 571 569 570 571 571 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1541.22574662930 -1541.22574663 1 1.536641838477e+03 -7.432141216500e+03 2.451142629633e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549065514 LenY= 7548729694 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. PT261.700S 2024-09-20T17:00:58.000 -88.86208 -77.19491 -19.16518 -19.10710 -14.36504 -14.36467 -14.33127 -14.29472 -10.31927 -10.23686 -10.23297 -10.21969 -10.21545 -10.20988 -10.20443 -10.16808 -10.16099 -10.15946 -10.15447 -7.94882 -6.67711 -5.91248 -5.90879 -5.90288 -4.83946 -4.83845 -4.83785 -1.07829 -1.04354 -0.99731 -0.95251 -0.92273 -0.88544 -0.81557 -0.78356 -0.77152 -0.76207 -0.74701 -0.68427 -0.66870 -0.65419 -0.63793 -0.63246 -0.60180 -0.58619 -0.55015 -0.52156 -0.51453 -0.49273 -0.48729 -0.47770 -0.46213 -0.45853 -0.44972 -0.43998 -0.43283 -0.42561 -0.42208 -0.41122 -0.40717 -0.39893 -0.39464 -0.39050 -0.38942 -0.38091 -0.37613 -0.37297 -0.37120 -0.35895 -0.35364 -0.35185 -0.35049 -0.34048 -0.33936 -0.33342 -0.31711 -0.30964 -0.28195 -0.27346 -0.25818 -0.24980 -0.02995 -0.01084 -0.00025 0.00817 0.01536 0.01898 0.02167 0.02825 0.03081 0.03350 0.03467 0.03989 0.04141 0.04786 0.04880 0.05529 0.05936 0.06163 0.06520 0.06737 0.07079 0.07390 0.07716 0.08272 0.08419 0.08789 0.08953 0.09014 0.09325 0.09672 0.10105 0.10376 0.10954 0.10985 0.11158 0.11532 0.11749 0.11960 0.12620 0.12972 0.13233 0.13459 0.13710 0.14205 0.14866 0.15015 0.15265 0.15465 0.15915 0.16204 0.16799 0.17082 0.17186 0.17318 0.17769 0.18324 0.18526 0.18794 0.18983 0.19303 0.19833 0.19924 0.20272 0.20526 0.20905 0.20971 0.21508 0.21892 0.22039 0.22284 0.22804 0.22926 0.23417 0.23612 0.24232 0.24686 0.24781 0.25221 0.25519 0.25560 0.25868 0.26264 0.26595 0.26742 0.27218 0.27245 0.27810 0.28522 0.29146 0.29556 0.29919 0.30354 0.30607 0.31250 0.31635 0.31856 0.31984 0.32051 0.32279 0.33127 0.33959 0.34082 0.34482 0.34933 0.35213 0.35478 0.36099 0.36590 0.37043 0.37581 0.37921 0.38291 0.38814 0.39620 0.39756 0.40442 0.40839 0.41809 0.42597 0.43373 0.43664 0.44352 0.44519 0.45341 0.46634 0.47122 0.47891 0.48469 0.49958 0.51036 0.51292 0.51483 0.52801 0.54528 0.54798 0.55007 0.55622 0.56400 0.57293 0.58435 0.58806 0.59582 0.59876 0.60544 0.60918 0.61756 0.61911 0.63301 0.64552 0.65400 0.65559 0.66182 0.66495 0.67007 0.67492 0.68128 0.68514 0.68703 0.69294 0.69797 0.70277 0.70862 0.71317 0.71342 0.72920 0.73524 0.73864 0.74135 0.74418 0.74782 0.75663 0.76103 0.76332 0.77182 0.77753 0.78758 0.79007 0.79766 0.80400 0.81153 0.81823 0.82629 0.83786 0.86003 0.86501 0.87613 0.88478 0.89571 0.90079 0.90959 0.91760 0.92120 0.93265 0.94022 0.95227 0.96832 0.97356 0.98217 0.98898 0.99183 0.99545 1.00951 1.01143 1.03050 1.03609 1.05772 1.06333 1.07535 1.08459 1.08978 1.09564 1.10405 1.11457 1.13437 1.14509 1.15470 1.18147 1.19694 1.20183 1.21525 1.22650 1.23394 1.23630 1.25606 1.26184 1.27750 1.28158 1.28669 1.30085 1.30430 1.31466 1.32179 1.33181 1.35408 1.37525 1.38667 1.39138 1.42788 1.43720 1.45573 1.46420 1.46743 1.47148 1.49545 1.50775 1.51474 1.52972 1.54381 1.55188 1.55489 1.55779 1.56075 1.56333 1.56511 1.57088 1.58089 1.58507 1.58924 1.59354 1.60240 1.61138 1.61970 1.62692 1.63537 1.64098 1.65283 1.65471 1.66377 1.66662 1.67284 1.67469 1.68435 1.68628 1.69837 1.71450 1.71656 1.72697 1.72997 1.74108 1.74787 1.75060 1.75768 1.76603 1.77415 1.77707 1.79283 1.79431 1.81520 1.82670 1.83275 1.85191 1.85324 1.86281 1.87725 1.88559 1.90737 1.92374 1.93804 1.95412 1.96388 1.98861 2.00994 2.01590 2.02067 2.03010 2.03947 2.05425 2.07021 2.08239 2.09651 2.09953 2.11048 2.11455 2.12992 2.14909 2.15216 2.16297 2.16889 2.19005 2.19607 2.19977 2.21277 2.22381 2.22720 2.27223 2.27297 2.29790 2.30809 2.32519 2.33289 2.34214 2.34550 2.35720 2.37544 2.38527 2.46587 2.46979 2.47219 2.47867 2.48774 2.49208 2.49952 2.51134 2.51533 2.52459 2.52887 2.53595 2.54449 2.55924 2.57024 2.57533 2.58597 2.59374 2.59548 2.59793 2.60550 2.61899 2.62957 2.63599 2.65096 2.65542 2.66601 2.67184 2.67775 2.68599 2.69024 2.70776 2.71582 2.73011 2.73977 2.74350 2.78176 2.79058 2.80012 2.80568 2.81716 2.83988 2.85035 2.85520 2.86644 2.87739 2.88294 2.88832 2.89066 2.90670 2.91391 2.93254 2.93653 2.95514 2.96309 2.96905 2.97517 2.98410 2.99768 3.00767 3.02905 3.05615 3.06066 3.08664 3.10296 3.12925 3.20428 3.20849 3.22474 3.26028 3.28878 3.33955 3.36713 3.38617 3.44252 3.53989 3.55386 3.58598 3.59741 3.65693 3.72811 3.74829 3.75554 3.81691 3.81749 3.82339 3.82664 3.82859 3.82984 3.83097 3.84808 3.85029 3.91088 3.97422 3.97883 4.03577 4.05564 4.06330 4.08378 4.14183 4.19561 4.22976 4.24506 4.25333 4.35798 4.52476 4.64272 4.71341 4.91526 5.07033 5.09641 5.11132 5.13106 5.15417 5.20985 5.25718 5.45430 7.30637 8.00525 14.01057 14.04303 14.13641 17.35943 17.46260 17.52817 23.84017 23.85571 23.86659 23.86828 23.89538 23.90347 23.93021 23.97950 23.98191 24.00036 24.44408 35.47937 35.62150 35.69078 35.92934 49.90618 49.94818 163.43394 189.20272 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 S P O O N 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 0.107593 0.161614 -0.179035 -0.285770 0.007372 0.102899 -0.047811 -0.519750 -0.293761 -0.200597 -0.260605 -0.295670 -0.393844 -0.573385 -0.147482 -0.004723 -0.512326 -0.658864 0.063545 0.227758 0.227609 0.202497 0.207255 0.187466 0.190137 0.170739 0.166256 0.158415 0.219192 0.245234 0.210232 0.208906 0.176767 0.168398 0.152592 0.152692 0.155959 0.162167 0.167983 0.172348 -0.00000 0.0427 -5.8345 -9.3038 10.9820 -131.5109 -115.0626 -151.8118 -4.3599 36.6836 4.9051 1.2842 17.7325 -19.0167 -4.3599 36.6836 4.9051 69.6575 -1.3617 -101.0927 -39.8245 -34.7316 -60.5092 57.6789 -8.9309 -33.3468 -2.4949 -4786.5666 -2312.9784 -1606.1085 53.3690 397.3318 2.1834 -11.4678 333.7839 49.3130 -1140.9857 -1280.6851 -619.5261 28.8622 44.0506 -32.5939 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction Imicyafos CONF696 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.2257466 RMSD=3.295e-09 Dipole=-0.9078842,-4.213319,0.3027857 Quadrupole=4.8350215,-14.7961895,9.961168,22.6783111,11.8615777,-11.3659362 PG=C01 [X(C11H21N4O2P1S1)] 0 2.3937844153 1.1037820535 0.3935911145 0 1.3693263422 -0.2076558956 -0.8861144062 0 0.9529116761 0.8191848543 -2.0353242056 0 2.1485568932 -1.41792407 -1.2933045222 0 -0.0998626934 -0.7564876053 -0.2136885538 0 -2.0133176875 -0.7504011372 0.9370980917 0 -1.0392275756 1.3359295862 0.1818433403 0 -2.5787914406 3.0968802303 0.9698925591 0 -0.2905185542 -2.1648780409 0.2157235318 0 -1.766245824 -2.1657054688 0.6048768752 0 -1.1037100088 0.0302885681 0.3195809401 0 -3.3823558092 -0.3297460721 1.2694384103 0 -4.2721896733 -0.1569819856 0.0405204339 0 3.631755621 -0.0593761149 1.1438897849 0 -0.0529281631 0.4892388645 -3.0613549772 0 3.0691625033 -0.9911072006 2.2108543861 0 -0.0731577492 1.6329483292 -4.045315003 0 4.1822508833 -1.8343261293 2.8386975564 0 -1.9027798079 2.2028611129 0.6288768755 0 -0.0660069625 -2.8506410353 -0.5962470961 0 0.350685675 -2.3837225058 1.0713214411 0 -1.9732451229 -2.7998407543 1.4651329454 0 -2.4063837376 -2.4664204897 -0.2291601451 0 -3.7816053994 -1.1016895257 1.9284003184 0 -3.3340346207 0.5883885634 1.8524960046 0 -5.2747386488 0.1402042383 0.3585734562 0 -3.8822215247 0.6170204502 -0.6251031936 0 -4.3537457502 -1.0899378866 -0.5219619236 0 4.3703592712 0.6237453034 1.5708954953 0 4.1115146337 -0.6098876845 0.3342640908 0 -1.0158065992 0.3675525934 -2.5627339294 0 0.23510491 -0.4518754069 -3.5334605725 0 2.3184439158 -1.6491352943 1.7652910484 0 2.5633375134 -0.40109886 2.9809428892 0 4.684689462 -2.4473352293 2.0841153311 0 4.9368317059 -1.2004216071 3.3146572698 0 3.7762482864 -2.5048785866 3.6009465592 0 -0.3427750098 2.5668586764 -3.5465844211 0 0.9005129716 1.7522440622 -4.5258131415 0 -0.8185240194 1.4249676582 -4.8177941288 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C11H21N4O2PS)] 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 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3938,1.1038,.3936;1.3693,-.2077,-.8861;.9529,.8192,-2.0353;2.1486,-1.4179,-1.2933;-.0999,-.7565,-.2137;-2.0133,-.7504,.9371;-1.0392,1.3359,.1818;-2.5788,3.0969,.9699;-.2905,-2.1649,.2157;-1.7662,-2.1657,.6049;-1.1037,.0303,.3196;-3.3824,-.3297,1.2694;-4.2722,-.157,.0405;3.6318,-.0594,1.1439;-.0529,.4892,-3.0614;3.0692,-.9911,2.2109;-.0732,1.6329,-4.0453;4.1823,-1.8343,2.8387;-1.9028,2.2029,.6289;-.066,-2.8506,-.5962;.3507,-2.3837,1.0713;-1.9732,-2.7998,1.4651;-2.4064,-2.4664,-.2292;-3.7816,-1.1017,1.9284;-3.334,.5884,1.8525;-5.2747,.1402,.3586;-3.8822,.617,-.6251;-4.3537,-1.0899,-.522;4.3704,.6237,1.5709;4.1115,-.6099,.3343;-1.0158,.3676,-2.5627;.2351,-.4519,-3.5335;2.3184,-1.6491,1.7653;2.5633,-.4011,2.9809;4.6847,-2.4473,2.0841;4.9368,-1.2004,3.3147;3.7762,-2.5049,3.6009;-.3428,2.5669,-3.5466;.9005,1.7522,-4.5258;-.8185,1.425,-4.8178; oldchk=opt-b3lyp-pople.chk #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 Imicyafos CONF696 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 32 31 16 16 14 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 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 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 0 1 0 0 2 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 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 560 A 560 880 579 81 81 1903.1634622742 40 40 40 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 -0.0456914705 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.099293 0.000000 2.838440 1.596398 0.000000 3.043806 1.495912 2.642880 0.000000 3.169806 1.706426 2.628580 2.580399 0.000000 4.812062 3.880845 4.483014 4.768803 2.232858 0.000000 3.447361 3.053575 3.025141 4.463378 2.327458 2.423229 0.000000 5.388049 5.472874 5.166445 6.917611 4.732272 3.888754 2.468243 0.000000 4.233351 2.792821 3.939285 2.963814 1.484691 2.342896 3.580135 5.787146 0.000000 5.295285 3.986079 4.824319 4.414516 2.330832 1.474619 3.601244 5.337441 1.526176 0.000000 3.659280 2.761563 3.224535 3.908447 1.382426 1.348403 1.314469 3.464499 2.343251 2.311436 0.000000 6.015472 5.219176 5.571000 6.192155 3.627194 1.470261 3.073693 3.532310 3.746663 2.534601 2.494811 0.000000 6.793335 5.717335 5.706463 6.677953 4.222836 2.501700 3.563818 3.784039 4.462740 3.260862 3.186253 1.527053 0.000000 1.857002 3.043270 4.249174 3.159976 4.031620 5.690969 4.968953 6.968725 4.547402 5.819414 4.807511 7.020443 7.981184 0.000000 4.277934 2.690751 1.474218 3.407317 3.108575 4.622495 3.493996 5.425010 4.223746 4.839984 3.570085 5.523730 5.276495 5.618003 0.000000 2.854320 3.618626 5.077963 3.648125 3.997021 5.245188 5.139149 7.081738 4.079919 5.228768 4.693935 6.553301 7.700751 1.524155 6.303576 0.000000 5.105850 3.930538 2.398977 4.670910 4.515692 5.853974 4.346306 5.794273 5.712021 6.238638 4.762654 6.561217 6.126155 6.596832 1.508860 7.476597 0.000000 4.220147 4.942957 6.420735 4.624148 5.367988 6.570848 6.661324 8.574434 5.195664 6.362734 6.145252 7.870807 9.062055 2.515127 7.625373 1.531069 8.804551 0.000000 4.441148 4.337334 4.143368 5.763523 3.566255 2.971359 1.302740 1.171560 4.674102 4.370766 2.335433 3.002260 3.395457 6.001170 4.469481 6.117540 5.051771 7.629534 0.000000 4.761073 3.021519 4.071457 2.728161 2.129079 3.248719 4.368061 6.643786 1.086265 2.191494 3.196142 4.564413 5.035201 4.949008 4.151111 4.600758 5.656739 5.556927 5.514757 0.000000 4.098324 3.099105 4.502504 3.123550 2.121824 2.876502 4.069256 6.215234 1.091368 2.178647 2.916818 4.265404 5.233727 4.021601 5.049339 3.260066 6.518685 4.255155 5.129387 1.781132 0.000000 5.954613 4.839480 5.823482 5.148585 3.240879 2.116750 4.429878 5.948384 2.189925 1.088585 3.174589 2.850484 3.781451 6.247350 5.915636 5.408650 7.322908 6.380363 5.072604 2.808812 2.393511 0.000000 6.014630 4.448550 5.034113 4.793666 2.871263 2.111725 4.061515 5.693660 2.183056 1.093537 2.869082 2.786341 2.981185 6.643663 4.721864 6.173478 6.067273 7.295300 4.774100 2.399946 3.049512 1.780283 0.000000 6.734626 5.937414 6.466570 6.756198 4.273516 2.057407 4.063629 4.471408 4.031292 2.635435 3.322770 1.090655 2.167311 7.527270 6.428977 6.857480 7.544276 8.049124 4.017313 4.820617 4.410671 2.523589 2.899792 0.000000 5.933123 5.500480 5.791919 6.631754 4.066654 2.091556 2.935309 2.764401 4.418426 3.405811 2.763268 1.088698 2.172318 7.031640 5.909435 6.604859 6.819721 7.958435 2.480374 5.338846 4.798004 3.671770 3.811258 1.749984 0.000000 7.728904 6.768593 6.706369 7.762846 5.283075 3.429976 4.404605 4.047688 5.493292 4.205640 4.172659 2.152125 1.092969 8.943276 6.251803 8.621572 6.977031 9.974189 3.962035 6.081753 6.206739 4.557214 3.920125 2.497219 2.489780 0.000000 6.376749 5.322309 5.040645 6.399827 4.045000 2.793406 3.041481 3.223763 4.620203 3.705910 2.992793 2.176125 1.092799 7.748981 4.540390 7.677921 5.219092 9.112778 2.829407 5.156453 5.458921 4.437141 3.441290 3.079686 2.537681 1.770333 0.000000 7.154006 5.802119 5.839146 6.556103 4.278054 2.778803 4.167278 4.785973 4.267258 3.020298 3.539186 2.174995 1.092449 8.222247 5.238258 7.910602 6.176695 9.203879 4.263120 4.635763 5.132651 3.541059 2.402635 2.516298 3.081338 1.771107 1.773888 0.000000 2.350176 3.966652 4.972119 4.160344 5.007261 6.560588 5.630302 7.400561 5.597919 6.809710 5.646540 7.816944 8.811653 1.092943 6.406349 2.170348 7.232230 2.772151 6.537070 6.037318 5.045019 7.209261 7.662478 8.340232 7.709620 9.733008 8.539763 9.133826 0.000000 2.427093 3.028318 4.199282 2.674903 4.249405 6.156031 5.508138 7.674917 4.670112 6.086203 5.254390 7.557190 8.401066 1.090287 5.484605 2.180233 6.459296 2.788627 6.646058 4.830995 4.222982 6.564987 6.800526 8.067495 7.692665 9.416208 8.144047 8.521984 1.765817 0.000000 4.572439 2.971662 2.087579 3.848711 2.760513 3.807056 2.910499 4.729863 3.828717 4.124841 2.903311 4.557667 4.201916 5.959963 1.091130 6.428069 2.165147 7.813036 3.787012 3.889211 4.758484 5.212752 3.925643 5.475272 4.991714 5.169548 3.468859 4.175029 6.794359 5.969708 0.000000 4.743596 2.890423 2.091711 3.100459 3.350504 5.013025 4.315513 6.386851 4.155363 4.905961 4.107412 6.014048 5.759862 5.793867 1.091578 6.428049 2.168758 7.622042 5.379891 3.804204 4.994938 5.947746 4.685537 6.810884 6.544420 6.771770 5.153005 5.525740 6.656706 5.478213 1.782849 0.000000 3.076653 3.163643 4.733071 3.072023 3.249829 4.500865 4.763599 6.865875 3.077960 4.277627 4.076969 5.872459 6.974081 2.153662 5.787276 1.093209 7.089074 2.158767 5.826495 3.564560 2.212077 4.453405 5.193244 6.126737 6.079855 7.926980 7.021232 7.075475 3.068246 2.518527 5.823749 5.818118 0.000000 2.997967 4.051816 5.407911 4.413068 4.174279 5.024449 4.881670 6.536182 4.347626 5.244504 4.551503 6.187536 7.445140 2.152453 6.644314 1.094077 7.775394 2.166854 5.679703 5.070503 3.531753 5.350909 6.266454 6.469697 6.085349 8.282830 7.455559 7.784015 2.510750 3.073329 6.643301 6.918143 1.759368 0.000000 4.551544 4.982977 6.447178 4.347254 5.570530 7.004180 7.120039 9.205323 5.321970 6.624351 6.538943 8.380042 9.468246 2.773994 7.585799 2.178667 8.766741 1.094358 8.193705 5.469563 4.451223 6.695931 7.458882 8.573981 8.577249 10.433746 9.493266 9.504077 3.129494 2.601292 7.874799 7.438940 2.517517 3.080831 0.000000 4.506559 5.599925 6.969414 5.390278 6.165597 7.359340 7.208390 8.969354 6.152947 7.294240 6.853705 8.611032 9.829283 2.778028 8.270803 2.179537 9.343296 1.094424 8.097903 6.561005 5.240753 7.329942 8.251316 8.828511 8.587490 10.715030 9.828556 10.052198 2.586345 3.148432 8.510944 8.340460 3.075359 2.526610 1.769916 0.000000 5.022028 5.586074 7.126582 5.271105 5.712491 6.610095 7.044919 8.870664 5.302257 6.309573 6.403782 7.836628 9.108601 3.469652 8.247035 2.173437 9.508147 1.093390 7.952822 5.700782 4.260066 6.140470 7.272973 7.866861 7.948679 9.971450 9.287514 9.224816 3.776554 3.791386 8.318991 8.225222 2.495420 2.506281 1.768998 1.769329 0.000000 5.015410 4.208007 2.648976 5.211765 4.712943 5.822228 3.987657 5.067470 6.045413 6.454306 4.686197 6.389323 5.977201 6.685398 2.153129 7.579482 1.092527 8.978759 4.472201 6.174981 6.805453 7.521782 6.371631 7.433657 6.481670 6.742639 4.986442 6.213565 7.223429 6.707712 2.501576 3.073577 7.285102 7.737110 9.062137 9.441572 9.683805 0.000000 5.181785 4.160337 2.660053 4.696455 5.088114 6.678102 5.108614 6.642017 6.264549 6.984691 5.519047 7.500839 7.159148 6.548831 2.156124 7.590238 1.092312 8.824359 5.884924 6.128801 6.981149 8.054278 6.869783 8.469005 7.743951 8.036768 6.275255 7.191388 7.105153 6.285742 3.073000 2.507125 7.290947 7.984564 8.697564 9.299628 9.614425 1.779958 0.000000 6.130304 4.786466 3.353669 5.413652 5.145193 6.267260 5.005298 6.276237 6.205005 6.572402 5.330955 6.834227 6.167138 7.586168 2.132324 8.387695 1.093412 9.708378 5.607758 6.055458 7.110194 7.658822 6.222521 7.789415 7.177773 6.950054 5.255252 6.105466 8.269330 7.415499 2.498468 2.506429 7.913766 8.694355 9.639318 10.303085 10.364884 1.773761 1.774106 0.000000 C11H21N4O2PS 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 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9676,.6806,1.387;.9937,.9615,-.4514;.1684,2.2851,-.1115;1.9023,1.0025,-1.639;-.1798,-.2395,-.7554;-1.797,-1.7346,-.388;-1.4185,.0636,1.1916;-3.0926,-.2716,2.9741;-.0022,-1.2614,-1.8176;-1.3449,-1.9853,-1.769;-1.1964,-.6289,.0967;-3.1313,-2.2017,.016;-4.2586,-1.2971,-.4767;3.532,-.1405,.8152;-.9319,2.7695,-.9647;3.3817,-1.6088,.4351;-1.3674,4.1036,-.4105;4.7393,-2.2202,.0783;-2.3327,-.1802,2.0871;.1915,-.7918,-2.7778;.8229,-1.9276,-1.5597;-1.2522,-3.0547,-1.9504;-2.0624,-1.559,-2.4756;-3.2351,-3.2059,-.3969;-3.1529,-2.3027,1.0998;-5.219,-1.7084,-.156;-4.1653,-.2887,-.0659;-4.262,-1.2289,-1.567;4.1898,-.0256,1.6804;3.9448,.4517,-.0019;-1.7367,2.0336,-.927;-.561,2.8527,-1.9879;2.7036,-1.7,-.4176;2.9284,-2.1567,1.2666;5.1968,-1.6964,-.7667;5.4317,-2.1645,.924;4.6289,-3.2723,-.198;-1.7141,3.9991,.6203;-.5483,4.8255,-.4409;-2.1924,4.4886,-1.0161; 0.3853651 0.2364612 0.1993002 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= 560 RedAO= T EigKep= 1.16D-05 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 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= 571 569 570 571 571 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1541.22574662930 -1541.22574663 1 1.536641838477e+03 -7.432141216500e+03 2.451142629633e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549065514 LenY= 7548729694 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 5.2139 237.80 0.0892 0.000 79 82 0.11479 80 82 0.41949 80 83 0.14885 81 82 0.49360 81 83 0.14031 -1541.03413948 2 Singlet-A 5.4724 226.56 0.2093 0.000 80 82 -0.45029 80 83 -0.12710 81 82 0.47887 81 83 -0.14219 3 Singlet-A 5.5410 223.76 0.0109 0.000 78 82 0.53002 79 82 -0.37660 79 83 0.10316 80 83 0.11697 81 83 0.14082 4 Singlet-A 5.6815 218.22 0.1722 0.000 79 82 0.30618 80 82 -0.31262 80 83 0.33120 81 83 0.40094 5 Singlet-A 5.9065 209.91 0.0708 0.000 78 82 0.40151 79 82 0.45479 81 83 -0.33089 6 Singlet-A 5.9761 207.47 0.0023 0.000 80 83 0.11739 80 84 -0.19598 81 84 0.62947 81 93 -0.10150 7 Singlet-A 5.9919 206.92 0.0368 0.000 78 82 -0.11770 79 82 -0.14764 80 83 0.52454 81 83 -0.38318 81 84 -0.14360 8 Singlet-A 6.1646 201.12 0.0185 0.000 80 84 0.53508 80 85 0.23477 81 84 0.14559 81 85 0.29473 9 Singlet-A 6.2977 196.87 0.0101 0.000 79 83 0.25165 80 83 -0.11917 80 84 -0.25208 81 85 0.54304 10 Singlet-A 6.3628 194.86 0.0022 0.000 78 83 0.11230 79 83 0.56091 80 85 0.15451 81 85 -0.25228 PT10234.600S 2024-09-20T17:22:25.000 -88.86208 -77.19491 -19.16518 -19.10710 -14.36504 -14.36467 -14.33127 -14.29472 -10.31927 -10.23686 -10.23297 -10.21969 -10.21545 -10.20988 -10.20443 -10.16808 -10.16099 -10.15946 -10.15447 -7.94882 -6.67711 -5.91248 -5.90879 -5.90288 -4.83946 -4.83845 -4.83785 -1.07829 -1.04354 -0.99731 -0.95251 -0.92273 -0.88544 -0.81557 -0.78356 -0.77152 -0.76207 -0.74701 -0.68427 -0.66870 -0.65419 -0.63793 -0.63246 -0.60180 -0.58619 -0.55015 -0.52156 -0.51453 -0.49273 -0.48729 -0.47770 -0.46213 -0.45853 -0.44972 -0.43998 -0.43283 -0.42561 -0.42208 -0.41122 -0.40717 -0.39893 -0.39464 -0.39050 -0.38942 -0.38091 -0.37613 -0.37297 -0.37120 -0.35895 -0.35364 -0.35185 -0.35049 -0.34048 -0.33936 -0.33342 -0.31711 -0.30964 -0.28195 -0.27346 -0.25818 -0.24980 -0.02995 -0.01084 -0.00025 0.00817 0.01536 0.01898 0.02167 0.02825 0.03081 0.03350 0.03467 0.03989 0.04141 0.04786 0.04880 0.05529 0.05936 0.06163 0.06520 0.06737 0.07079 0.07390 0.07716 0.08272 0.08419 0.08789 0.08953 0.09014 0.09325 0.09672 0.10105 0.10376 0.10954 0.10985 0.11158 0.11532 0.11749 0.11960 0.12620 0.12972 0.13233 0.13459 0.13710 0.14205 0.14866 0.15015 0.15265 0.15465 0.15915 0.16204 0.16799 0.17082 0.17186 0.17318 0.17769 0.18324 0.18526 0.18794 0.18983 0.19303 0.19833 0.19924 0.20272 0.20526 0.20905 0.20971 0.21508 0.21892 0.22039 0.22284 0.22804 0.22926 0.23417 0.23612 0.24232 0.24686 0.24781 0.25221 0.25519 0.25560 0.25868 0.26264 0.26595 0.26742 0.27218 0.27245 0.27810 0.28522 0.29146 0.29556 0.29919 0.30354 0.30607 0.31250 0.31635 0.31856 0.31984 0.32051 0.32279 0.33127 0.33959 0.34082 0.34482 0.34933 0.35213 0.35478 0.36099 0.36590 0.37043 0.37581 0.37921 0.38291 0.38814 0.39620 0.39756 0.40442 0.40839 0.41809 0.42597 0.43373 0.43664 0.44352 0.44519 0.45341 0.46634 0.47122 0.47891 0.48469 0.49958 0.51036 0.51292 0.51483 0.52801 0.54528 0.54798 0.55007 0.55622 0.56400 0.57293 0.58435 0.58806 0.59582 0.59876 0.60544 0.60918 0.61756 0.61911 0.63301 0.64552 0.65400 0.65559 0.66182 0.66495 0.67007 0.67492 0.68128 0.68514 0.68703 0.69294 0.69797 0.70277 0.70862 0.71317 0.71342 0.72920 0.73524 0.73864 0.74135 0.74418 0.74782 0.75663 0.76103 0.76332 0.77182 0.77753 0.78758 0.79007 0.79766 0.80400 0.81153 0.81823 0.82629 0.83786 0.86003 0.86501 0.87613 0.88478 0.89571 0.90079 0.90959 0.91760 0.92120 0.93265 0.94022 0.95227 0.96832 0.97356 0.98217 0.98898 0.99183 0.99545 1.00951 1.01143 1.03050 1.03609 1.05772 1.06333 1.07535 1.08459 1.08978 1.09564 1.10405 1.11457 1.13437 1.14509 1.15470 1.18147 1.19694 1.20183 1.21525 1.22650 1.23394 1.23630 1.25606 1.26184 1.27750 1.28158 1.28669 1.30085 1.30430 1.31466 1.32179 1.33181 1.35408 1.37525 1.38667 1.39138 1.42788 1.43720 1.45573 1.46420 1.46743 1.47148 1.49545 1.50775 1.51474 1.52972 1.54381 1.55188 1.55489 1.55779 1.56075 1.56333 1.56511 1.57088 1.58089 1.58507 1.58924 1.59354 1.60240 1.61138 1.61970 1.62692 1.63537 1.64098 1.65283 1.65471 1.66377 1.66662 1.67284 1.67469 1.68435 1.68628 1.69837 1.71450 1.71656 1.72697 1.72997 1.74108 1.74787 1.75060 1.75768 1.76603 1.77415 1.77707 1.79283 1.79431 1.81520 1.82670 1.83275 1.85191 1.85324 1.86281 1.87725 1.88559 1.90737 1.92374 1.93804 1.95412 1.96388 1.98861 2.00994 2.01590 2.02067 2.03010 2.03947 2.05425 2.07021 2.08239 2.09651 2.09953 2.11048 2.11455 2.12992 2.14909 2.15216 2.16297 2.16889 2.19005 2.19607 2.19977 2.21277 2.22381 2.22720 2.27223 2.27297 2.29790 2.30809 2.32519 2.33289 2.34214 2.34550 2.35720 2.37544 2.38527 2.46587 2.46979 2.47219 2.47867 2.48774 2.49208 2.49952 2.51134 2.51533 2.52459 2.52887 2.53595 2.54449 2.55924 2.57024 2.57533 2.58597 2.59374 2.59548 2.59793 2.60550 2.61899 2.62957 2.63599 2.65096 2.65542 2.66601 2.67184 2.67775 2.68599 2.69024 2.70776 2.71582 2.73011 2.73977 2.74350 2.78176 2.79058 2.80012 2.80568 2.81716 2.83988 2.85035 2.85520 2.86644 2.87739 2.88294 2.88832 2.89066 2.90670 2.91391 2.93254 2.93653 2.95514 2.96309 2.96905 2.97517 2.98410 2.99768 3.00767 3.02905 3.05615 3.06066 3.08664 3.10296 3.12925 3.20428 3.20849 3.22474 3.26028 3.28878 3.33955 3.36713 3.38617 3.44252 3.53989 3.55386 3.58598 3.59741 3.65693 3.72811 3.74829 3.75554 3.81691 3.81749 3.82339 3.82664 3.82859 3.82984 3.83097 3.84808 3.85029 3.91088 3.97422 3.97883 4.03577 4.05564 4.06330 4.08378 4.14183 4.19561 4.22976 4.24506 4.25333 4.35798 4.52476 4.64272 4.71341 4.91526 5.07033 5.09641 5.11132 5.13106 5.15417 5.20985 5.25718 5.45430 7.30637 8.00525 14.01057 14.04303 14.13641 17.35943 17.46260 17.52817 23.84017 23.85571 23.86659 23.86828 23.89538 23.90347 23.93021 23.97950 23.98191 24.00036 24.44408 35.47937 35.62150 35.69078 35.92934 49.90618 49.94818 163.43394 189.20272 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 S P O O N 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 0.107593 0.161614 -0.179035 -0.285770 0.007372 0.102899 -0.047811 -0.519750 -0.293761 -0.200597 -0.260605 -0.295670 -0.393844 -0.573385 -0.147482 -0.004723 -0.512326 -0.658864 0.063545 0.227758 0.227609 0.202497 0.207255 0.187466 0.190137 0.170739 0.166256 0.158415 0.219192 0.245234 0.210232 0.208906 0.176767 0.168398 0.152592 0.152692 0.155959 0.162167 0.167983 0.172348 -0.00000 0.0427 -5.8345 -9.3038 10.9820 -131.5109 -115.0626 -151.8118 -4.3599 36.6836 4.9051 1.2842 17.7325 -19.0167 -4.3599 36.6836 4.9051 69.6575 -1.3617 -101.0927 -39.8245 -34.7316 -60.5092 57.6789 -8.9309 -33.3468 -2.4949 -4786.5666 -2312.9784 -1606.1085 53.3690 397.3318 2.1834 -11.4678 333.7839 49.3130 -1140.9857 -1280.6851 -619.5261 28.8622 44.0506 -32.5939 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum Imicyafos CONF696 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.2257466 RMSD=3.282e-09 PG=C01 [X(C11H21N4O2P1S1)] 0 2.3937844153 1.1037820535 0.3935911145 0 1.3693263422 -0.2076558956 -0.8861144062 0 0.9529116761 0.8191848543 -2.0353242056 0 2.1485568932 -1.41792407 -1.2933045222 0 -0.0998626934 -0.7564876053 -0.2136885538 0 -2.0133176875 -0.7504011372 0.9370980917 0 -1.0392275756 1.3359295862 0.1818433403 0 -2.5787914406 3.0968802303 0.9698925591 0 -0.2905185542 -2.1648780409 0.2157235318 0 -1.766245824 -2.1657054688 0.6048768752 0 -1.1037100088 0.0302885681 0.3195809401 0 -3.3823558092 -0.3297460721 1.2694384103 0 -4.2721896733 -0.1569819856 0.0405204339 0 3.631755621 -0.0593761149 1.1438897849 0 -0.0529281631 0.4892388645 -3.0613549772 0 3.0691625033 -0.9911072006 2.2108543861 0 -0.0731577492 1.6329483292 -4.045315003 0 4.1822508833 -1.8343261293 2.8386975564 0 -1.9027798079 2.2028611129 0.6288768755 0 -0.0660069625 -2.8506410353 -0.5962470961 0 0.350685675 -2.3837225058 1.0713214411 0 -1.9732451229 -2.7998407543 1.4651329454 0 -2.4063837376 -2.4664204897 -0.2291601451 0 -3.7816053994 -1.1016895257 1.9284003184 0 -3.3340346207 0.5883885634 1.8524960046 0 -5.2747386488 0.1402042383 0.3585734562 0 -3.8822215247 0.6170204502 -0.6251031936 0 -4.3537457502 -1.0899378866 -0.5219619236 0 4.3703592712 0.6237453034 1.5708954953 0 4.1115146337 -0.6098876845 0.3342640908 0 -1.0158065992 0.3675525934 -2.5627339294 0 0.23510491 -0.4518754069 -3.5334605725 0 2.3184439158 -1.6491352943 1.7652910484 0 2.5633375134 -0.40109886 2.9809428892 0 4.684689462 -2.4473352293 2.0841153311 0 4.9368317059 -1.2004216071 3.3146572698 0 3.7762482864 -2.5048785866 3.6009465592 0 -0.3427750098 2.5668586764 -3.5465844211 0 0.9005129716 1.7522440622 -4.5258131415 0 -0.8185240194 1.4249676582 -4.8177941288 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C11H21N4O2PS)] 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 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3938,1.1038,.3936;1.3693,-.2077,-.8861;.9529,.8192,-2.0353;2.1486,-1.4179,-1.2933;-.0999,-.7565,-.2137;-2.0133,-.7504,.9371;-1.0392,1.3359,.1818;-2.5788,3.0969,.9699;-.2905,-2.1649,.2157;-1.7662,-2.1657,.6049;-1.1037,.0303,.3196;-3.3824,-.3297,1.2694;-4.2722,-.157,.0405;3.6318,-.0594,1.1439;-.0529,.4892,-3.0614;3.0692,-.9911,2.2109;-.0732,1.6329,-4.0453;4.1823,-1.8343,2.8387;-1.9028,2.2029,.6289;-.066,-2.8506,-.5962;.3507,-2.3837,1.0713;-1.9732,-2.7998,1.4651;-2.4064,-2.4664,-.2292;-3.7816,-1.1017,1.9284;-3.334,.5884,1.8525;-5.2747,.1402,.3586;-3.8822,.617,-.6251;-4.3537,-1.0899,-.522;4.3704,.6237,1.5709;4.1115,-.6099,.3343;-1.0158,.3676,-2.5627;.2351,-.4519,-3.5335;2.3184,-1.6491,1.7653;2.5633,-.4011,2.9809;4.6847,-2.4473,2.0841;4.9368,-1.2004,3.3147;3.7762,-2.5049,3.6009;-.3428,2.5669,-3.5466;.9005,1.7522,-4.5258;-.8185,1.425,-4.8178; oldchk=opt-b3lyp-pople.chk #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 Imicyafos CONF696 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 32 31 16 16 14 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 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 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 0 1 0 0 2 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 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1060 A 946 A 946 1361 1060 81 81 1903.1634622742 40 40 40 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 -0.0456914705 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.099293 0.000000 2.838440 1.596398 0.000000 3.043806 1.495912 2.642880 0.000000 3.169806 1.706426 2.628580 2.580399 0.000000 4.812062 3.880845 4.483014 4.768803 2.232858 0.000000 3.447361 3.053575 3.025141 4.463378 2.327458 2.423229 0.000000 5.388049 5.472874 5.166445 6.917611 4.732272 3.888754 2.468243 0.000000 4.233351 2.792821 3.939285 2.963814 1.484691 2.342896 3.580135 5.787146 0.000000 5.295285 3.986079 4.824319 4.414516 2.330832 1.474619 3.601244 5.337441 1.526176 0.000000 3.659280 2.761563 3.224535 3.908447 1.382426 1.348403 1.314469 3.464499 2.343251 2.311436 0.000000 6.015472 5.219176 5.571000 6.192155 3.627194 1.470261 3.073693 3.532310 3.746663 2.534601 2.494811 0.000000 6.793335 5.717335 5.706463 6.677953 4.222836 2.501700 3.563818 3.784039 4.462740 3.260862 3.186253 1.527053 0.000000 1.857002 3.043270 4.249174 3.159976 4.031620 5.690969 4.968953 6.968725 4.547402 5.819414 4.807511 7.020443 7.981184 0.000000 4.277934 2.690751 1.474218 3.407317 3.108575 4.622495 3.493996 5.425010 4.223746 4.839984 3.570085 5.523730 5.276495 5.618003 0.000000 2.854320 3.618626 5.077963 3.648125 3.997021 5.245188 5.139149 7.081738 4.079919 5.228768 4.693935 6.553301 7.700751 1.524155 6.303576 0.000000 5.105850 3.930538 2.398977 4.670910 4.515692 5.853974 4.346306 5.794273 5.712021 6.238638 4.762654 6.561217 6.126155 6.596832 1.508860 7.476597 0.000000 4.220147 4.942957 6.420735 4.624148 5.367988 6.570848 6.661324 8.574434 5.195664 6.362734 6.145252 7.870807 9.062055 2.515127 7.625373 1.531069 8.804551 0.000000 4.441148 4.337334 4.143368 5.763523 3.566255 2.971359 1.302740 1.171560 4.674102 4.370766 2.335433 3.002260 3.395457 6.001170 4.469481 6.117540 5.051771 7.629534 0.000000 4.761073 3.021519 4.071457 2.728161 2.129079 3.248719 4.368061 6.643786 1.086265 2.191494 3.196142 4.564413 5.035201 4.949008 4.151111 4.600758 5.656739 5.556927 5.514757 0.000000 4.098324 3.099105 4.502504 3.123550 2.121824 2.876502 4.069256 6.215234 1.091368 2.178647 2.916818 4.265404 5.233727 4.021601 5.049339 3.260066 6.518685 4.255155 5.129387 1.781132 0.000000 5.954613 4.839480 5.823482 5.148585 3.240879 2.116750 4.429878 5.948384 2.189925 1.088585 3.174589 2.850484 3.781451 6.247350 5.915636 5.408650 7.322908 6.380363 5.072604 2.808812 2.393511 0.000000 6.014630 4.448550 5.034113 4.793666 2.871263 2.111725 4.061515 5.693660 2.183056 1.093537 2.869082 2.786341 2.981185 6.643663 4.721864 6.173478 6.067273 7.295300 4.774100 2.399946 3.049512 1.780283 0.000000 6.734626 5.937414 6.466570 6.756198 4.273516 2.057407 4.063629 4.471408 4.031292 2.635435 3.322770 1.090655 2.167311 7.527270 6.428977 6.857480 7.544276 8.049124 4.017313 4.820617 4.410671 2.523589 2.899792 0.000000 5.933123 5.500480 5.791919 6.631754 4.066654 2.091556 2.935309 2.764401 4.418426 3.405811 2.763268 1.088698 2.172318 7.031640 5.909435 6.604859 6.819721 7.958435 2.480374 5.338846 4.798004 3.671770 3.811258 1.749984 0.000000 7.728904 6.768593 6.706369 7.762846 5.283075 3.429976 4.404605 4.047688 5.493292 4.205640 4.172659 2.152125 1.092969 8.943276 6.251803 8.621572 6.977031 9.974189 3.962035 6.081753 6.206739 4.557214 3.920125 2.497219 2.489780 0.000000 6.376749 5.322309 5.040645 6.399827 4.045000 2.793406 3.041481 3.223763 4.620203 3.705910 2.992793 2.176125 1.092799 7.748981 4.540390 7.677921 5.219092 9.112778 2.829407 5.156453 5.458921 4.437141 3.441290 3.079686 2.537681 1.770333 0.000000 7.154006 5.802119 5.839146 6.556103 4.278054 2.778803 4.167278 4.785973 4.267258 3.020298 3.539186 2.174995 1.092449 8.222247 5.238258 7.910602 6.176695 9.203879 4.263120 4.635763 5.132651 3.541059 2.402635 2.516298 3.081338 1.771107 1.773888 0.000000 2.350176 3.966652 4.972119 4.160344 5.007261 6.560588 5.630302 7.400561 5.597919 6.809710 5.646540 7.816944 8.811653 1.092943 6.406349 2.170348 7.232230 2.772151 6.537070 6.037318 5.045019 7.209261 7.662478 8.340232 7.709620 9.733008 8.539763 9.133826 0.000000 2.427093 3.028318 4.199282 2.674903 4.249405 6.156031 5.508138 7.674917 4.670112 6.086203 5.254390 7.557190 8.401066 1.090287 5.484605 2.180233 6.459296 2.788627 6.646058 4.830995 4.222982 6.564987 6.800526 8.067495 7.692665 9.416208 8.144047 8.521984 1.765817 0.000000 4.572439 2.971662 2.087579 3.848711 2.760513 3.807056 2.910499 4.729863 3.828717 4.124841 2.903311 4.557667 4.201916 5.959963 1.091130 6.428069 2.165147 7.813036 3.787012 3.889211 4.758484 5.212752 3.925643 5.475272 4.991714 5.169548 3.468859 4.175029 6.794359 5.969708 0.000000 4.743596 2.890423 2.091711 3.100459 3.350504 5.013025 4.315513 6.386851 4.155363 4.905961 4.107412 6.014048 5.759862 5.793867 1.091578 6.428049 2.168758 7.622042 5.379891 3.804204 4.994938 5.947746 4.685537 6.810884 6.544420 6.771770 5.153005 5.525740 6.656706 5.478213 1.782849 0.000000 3.076653 3.163643 4.733071 3.072023 3.249829 4.500865 4.763599 6.865875 3.077960 4.277627 4.076969 5.872459 6.974081 2.153662 5.787276 1.093209 7.089074 2.158767 5.826495 3.564560 2.212077 4.453405 5.193244 6.126737 6.079855 7.926980 7.021232 7.075475 3.068246 2.518527 5.823749 5.818118 0.000000 2.997967 4.051816 5.407911 4.413068 4.174279 5.024449 4.881670 6.536182 4.347626 5.244504 4.551503 6.187536 7.445140 2.152453 6.644314 1.094077 7.775394 2.166854 5.679703 5.070503 3.531753 5.350909 6.266454 6.469697 6.085349 8.282830 7.455559 7.784015 2.510750 3.073329 6.643301 6.918143 1.759368 0.000000 4.551544 4.982977 6.447178 4.347254 5.570530 7.004180 7.120039 9.205323 5.321970 6.624351 6.538943 8.380042 9.468246 2.773994 7.585799 2.178667 8.766741 1.094358 8.193705 5.469563 4.451223 6.695931 7.458882 8.573981 8.577249 10.433746 9.493266 9.504077 3.129494 2.601292 7.874799 7.438940 2.517517 3.080831 0.000000 4.506559 5.599925 6.969414 5.390278 6.165597 7.359340 7.208390 8.969354 6.152947 7.294240 6.853705 8.611032 9.829283 2.778028 8.270803 2.179537 9.343296 1.094424 8.097903 6.561005 5.240753 7.329942 8.251316 8.828511 8.587490 10.715030 9.828556 10.052198 2.586345 3.148432 8.510944 8.340460 3.075359 2.526610 1.769916 0.000000 5.022028 5.586074 7.126582 5.271105 5.712491 6.610095 7.044919 8.870664 5.302257 6.309573 6.403782 7.836628 9.108601 3.469652 8.247035 2.173437 9.508147 1.093390 7.952822 5.700782 4.260066 6.140470 7.272973 7.866861 7.948679 9.971450 9.287514 9.224816 3.776554 3.791386 8.318991 8.225222 2.495420 2.506281 1.768998 1.769329 0.000000 5.015410 4.208007 2.648976 5.211765 4.712943 5.822228 3.987657 5.067470 6.045413 6.454306 4.686197 6.389323 5.977201 6.685398 2.153129 7.579482 1.092527 8.978759 4.472201 6.174981 6.805453 7.521782 6.371631 7.433657 6.481670 6.742639 4.986442 6.213565 7.223429 6.707712 2.501576 3.073577 7.285102 7.737110 9.062137 9.441572 9.683805 0.000000 5.181785 4.160337 2.660053 4.696455 5.088114 6.678102 5.108614 6.642017 6.264549 6.984691 5.519047 7.500839 7.159148 6.548831 2.156124 7.590238 1.092312 8.824359 5.884924 6.128801 6.981149 8.054278 6.869783 8.469005 7.743951 8.036768 6.275255 7.191388 7.105153 6.285742 3.073000 2.507125 7.290947 7.984564 8.697564 9.299628 9.614425 1.779958 0.000000 6.130304 4.786466 3.353669 5.413652 5.145193 6.267260 5.005298 6.276237 6.205005 6.572402 5.330955 6.834227 6.167138 7.586168 2.132324 8.387695 1.093412 9.708378 5.607758 6.055458 7.110194 7.658822 6.222521 7.789415 7.177773 6.950054 5.255252 6.105466 8.269330 7.415499 2.498468 2.506429 7.913766 8.694355 9.639318 10.303085 10.364884 1.773761 1.774106 0.000000 C11H21N4O2PS 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 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9676,.6806,1.387;.9937,.9615,-.4514;.1684,2.2851,-.1115;1.9023,1.0025,-1.639;-.1798,-.2395,-.7554;-1.797,-1.7346,-.388;-1.4185,.0636,1.1916;-3.0926,-.2716,2.9741;-.0022,-1.2614,-1.8176;-1.3449,-1.9853,-1.769;-1.1964,-.6289,.0967;-3.1313,-2.2017,.016;-4.2586,-1.2971,-.4767;3.532,-.1405,.8152;-.9319,2.7695,-.9647;3.3817,-1.6088,.4351;-1.3674,4.1036,-.4105;4.7393,-2.2202,.0783;-2.3327,-.1802,2.0871;.1915,-.7918,-2.7778;.8229,-1.9276,-1.5597;-1.2522,-3.0547,-1.9504;-2.0624,-1.559,-2.4756;-3.2351,-3.2059,-.3969;-3.1529,-2.3027,1.0998;-5.219,-1.7084,-.156;-4.1653,-.2887,-.0659;-4.262,-1.2289,-1.567;4.1898,-.0256,1.6804;3.9448,.4517,-.0019;-1.7367,2.0336,-.927;-.561,2.8527,-1.9879;2.7036,-1.7,-.4176;2.9284,-2.1567,1.2666;5.1968,-1.6964,-.7667;5.4317,-2.1645,.924;4.6289,-3.2723,-.198;-1.7141,3.9991,.6203;-.5483,4.8255,-.4409;-2.1924,4.4886,-1.0161; 0.3853651 0.2364612 0.1993002 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= 946 RedAO= T EigKep= 6.59D-06 NBF= 946 NBsUse= 946 1.00D-06 EigRej= -1.00D+00 NBFU= 946 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= 1042 1042 1042 1042 1042 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1541.23106982376 -1541.31484024024 -0.083770416480 -1541.31389007971 0.000950160526 -1541.31629766779 -0.002407588077 -1541.31635190946 -0.000054241677 -1541.31636435382 -0.000012444351 -1541.31636579341 -0.000001439596 -1541.31636611453 -0.000000321115 -1541.31636612911 -0.000000014581 -1541.31636613063 -0.000000001526 -1541.31636613069 -0.000000000056 -1541.31636613066 0.000000000034 -1541.31636613 12 1.536327874995e+03 -7.432494486285e+03 2.451719243398e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7547481598 LenY= 7546356938 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. PT10435.100S 2024-09-20T17:44:22.000 -88.86009 -77.17914 -19.16355 -19.10365 -14.36354 -14.36183 -14.32948 -14.29240 -10.31593 -10.23489 -10.23069 -10.21734 -10.21340 -10.20799 -10.20226 -10.16678 -10.15944 -10.15806 -10.15326 -7.94586 -6.65763 -5.90901 -5.90586 -5.90086 -4.82039 -4.81958 -4.81832 -1.07097 -1.03952 -0.98877 -0.94909 -0.91888 -0.88144 -0.81247 -0.78073 -0.76918 -0.75983 -0.74436 -0.68076 -0.66608 -0.65155 -0.63545 -0.63025 -0.59892 -0.58405 -0.54680 -0.52015 -0.51197 -0.49064 -0.48461 -0.47567 -0.46005 -0.45617 -0.44777 -0.43774 -0.43108 -0.42469 -0.42084 -0.40962 -0.40602 -0.39747 -0.39317 -0.38929 -0.38854 -0.37982 -0.37538 -0.37138 -0.36985 -0.35761 -0.35226 -0.35104 -0.34967 -0.33917 -0.33804 -0.33275 -0.31604 -0.30829 -0.28089 -0.27268 -0.25745 -0.24915 -0.02879 -0.01245 -0.00039 0.00903 0.01448 0.01834 0.02049 0.02708 0.02952 0.03207 0.03356 0.03922 0.03983 0.04587 0.04648 0.05307 0.05782 0.05931 0.06352 0.06586 0.06939 0.07244 0.07485 0.08113 0.08215 0.08632 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1.13905 1.14291 1.14756 1.14966 1.15712 1.15801 1.16413 1.16685 1.17421 1.17993 1.18297 1.18701 1.19459 1.19892 1.20355 1.20860 1.21056 1.21292 1.22282 1.22585 1.23560 1.24022 1.24320 1.24859 1.25167 1.25823 1.26227 1.27163 1.27645 1.28100 1.28283 1.29084 1.29589 1.29986 1.30560 1.30885 1.31268 1.32386 1.32752 1.32946 1.34031 1.34773 1.35107 1.35514 1.35770 1.36518 1.36820 1.37161 1.38228 1.38591 1.38894 1.39454 1.40116 1.40283 1.41372 1.41613 1.42007 1.42202 1.42773 1.43802 1.43901 1.44507 1.45328 1.45983 1.46597 1.47365 1.47946 1.48201 1.48603 1.49462 1.49942 1.50215 1.50828 1.51517 1.52091 1.53198 1.53571 1.54061 1.54399 1.55216 1.56198 1.57386 1.58424 1.58578 1.59838 1.60371 1.61100 1.62203 1.62922 1.63547 1.64637 1.65378 1.66787 1.67425 1.68065 1.69778 1.69829 1.70822 1.71612 1.72644 1.73200 1.73889 1.75307 1.76345 1.77002 1.78215 1.78392 1.79470 1.80325 1.81264 1.81701 1.81830 1.83584 1.83912 1.84477 1.85597 1.86601 1.87844 1.88324 1.88930 1.90633 1.90940 1.91720 1.92951 1.94306 1.94951 1.96044 1.96307 1.96895 1.97894 1.98196 1.98551 1.99852 2.00408 2.01226 2.01944 2.02951 2.03144 2.05309 2.05892 2.07251 2.07817 2.08087 2.08851 2.09554 2.10622 2.11469 2.11835 2.13104 2.14174 2.15289 2.16733 2.17559 2.18134 2.18308 2.19197 2.21140 2.22105 2.23360 2.24117 2.25053 2.25503 2.26691 2.27344 2.28624 2.29822 2.30747 2.31356 2.32927 2.33848 2.34509 2.35234 2.36898 2.38044 2.39892 2.40973 2.42299 2.43550 2.46256 2.46570 2.47363 2.50580 2.51869 2.54216 2.55482 2.57819 2.58396 2.60313 2.62920 2.63137 2.65251 2.67068 2.68990 2.70188 2.70223 2.72007 2.72825 2.73457 2.73890 2.76776 2.77984 2.78501 2.80418 2.81858 2.82169 2.83288 2.84548 2.85559 2.86812 2.87883 2.88949 2.89903 2.90343 2.90572 2.91407 2.92328 2.93167 2.93950 2.94627 2.95160 2.96635 2.96748 2.98108 2.98406 2.99416 3.00829 3.01182 3.01808 3.02968 3.03626 3.03938 3.04773 3.05785 3.06936 3.07609 3.08004 3.08874 3.10226 3.10259 3.10591 3.12481 3.12553 3.13964 3.14380 3.15312 3.16426 3.18554 3.18990 3.19630 3.19917 3.21763 3.22798 3.23059 3.23703 3.24279 3.24855 3.25725 3.26793 3.27504 3.27640 3.28550 3.28941 3.30570 3.30710 3.31350 3.32626 3.33285 3.34568 3.35394 3.36213 3.37606 3.37709 3.38955 3.40635 3.41352 3.41733 3.43280 3.43668 3.44306 3.45787 3.47954 3.49119 3.52485 3.52760 3.54718 3.55401 3.57107 3.57558 3.58684 3.59010 3.60984 3.61617 3.62112 3.63800 3.65420 3.66016 3.66634 3.67260 3.67497 3.68236 3.68457 3.69623 3.71893 3.72421 3.72881 3.74552 3.74963 3.75475 3.76994 3.80927 3.81505 3.83850 3.85367 3.85722 3.86478 3.88710 3.89300 3.90419 3.91187 3.91637 3.93710 3.94585 3.95736 3.97252 3.98199 3.99433 4.02706 4.03184 4.04780 4.07543 4.09088 4.09974 4.11005 4.11542 4.12466 4.13813 4.14090 4.16336 4.18954 4.20456 4.21144 4.23389 4.24352 4.25795 4.26347 4.28709 4.29273 4.29961 4.30221 4.30560 4.31166 4.31672 4.32163 4.32916 4.33324 4.34463 4.34728 4.35398 4.36365 4.36791 4.37208 4.37633 4.39527 4.40000 4.40462 4.41859 4.42798 4.43446 4.45225 4.45804 4.46348 4.47843 4.48018 4.49049 4.50539 4.51498 4.52924 4.54040 4.55043 4.55243 4.56460 4.56666 4.56886 4.57530 4.58165 4.59025 4.59887 4.61619 4.62017 4.63046 4.63318 4.64642 4.65099 4.66763 4.67681 4.68388 4.69189 4.69607 4.70076 4.71545 4.72673 4.74212 4.74405 4.75284 4.77345 4.79762 4.80729 4.82466 4.83129 4.86017 4.87007 4.87181 4.89081 4.90529 4.95031 4.95726 5.01589 5.03161 5.04552 5.06218 5.08210 5.10366 5.11523 5.13073 5.14218 5.19661 5.22029 5.22416 5.24074 5.25788 5.28044 5.31488 5.32063 5.33303 5.35066 5.36436 5.36763 5.39460 5.41973 5.43657 5.48879 5.50940 5.53709 5.55140 5.56986 5.58077 5.60292 5.62746 5.66309 5.72873 5.74129 5.75167 5.75627 5.76277 5.76908 5.77418 5.79107 5.79240 5.79858 5.81775 5.82775 5.84448 5.85527 5.85661 5.87654 5.90363 5.90933 5.91708 6.01680 6.03593 6.18731 6.20183 6.25336 6.35702 6.40095 6.54994 7.05932 7.10758 7.16047 7.18376 7.21663 7.22183 7.22584 7.24499 7.25153 7.26025 7.27047 7.32208 7.33680 7.36141 7.39088 7.40261 7.41641 7.43728 7.44013 7.44723 7.46805 7.49533 7.51664 7.53350 7.60647 7.61885 7.63071 7.70889 7.71369 7.76068 7.76733 7.78393 7.84662 7.87563 7.89408 7.90983 7.94813 7.96713 7.96894 8.01796 8.07840 8.08007 8.18943 8.22374 8.23017 8.24840 8.25209 8.28451 8.29185 8.30603 8.30987 8.33355 8.34993 8.36853 8.40795 8.43521 8.50391 8.56315 10.22912 10.23591 10.40648 10.46936 10.47818 10.52373 10.58753 10.67140 10.71998 10.73769 10.83667 10.91639 11.04917 11.12751 11.15688 11.19472 11.22904 11.42322 11.55115 11.69118 14.23829 14.32705 14.37681 14.39697 14.42246 14.43868 14.44156 14.48452 14.52736 14.52756 14.79915 14.90701 15.13063 17.55630 17.82665 17.95496 24.16146 24.24359 24.30948 24.36395 24.37361 24.49138 24.50327 24.51512 24.52072 25.24579 25.44986 36.06158 36.16740 36.34765 37.42734 50.13840 50.20066 164.41399 189.46486 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 S P O O N 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 -0.686560 1.415885 -0.572444 -0.509842 -0.521114 -0.676612 -0.964440 -1.280660 -0.089647 0.026789 1.151091 -0.187798 -0.327559 -0.478167 0.058302 0.062002 -0.576177 -0.679931 1.041736 0.191808 0.214700 0.173117 0.160925 0.147783 0.193237 0.155439 0.186196 0.157840 0.183516 0.218420 0.244942 0.195630 0.222571 0.177151 0.166415 0.163284 0.153985 0.164743 0.160156 0.163286 -0.00000 0.1826 -5.6541 -9.1420 10.7507 -131.4531 -114.3910 -151.2609 -4.2331 36.5772 5.0754 0.9153 17.9774 -18.8926 -4.2331 36.5772 5.0754 71.2650 0.5763 -100.8479 -38.7553 -33.6374 -61.0592 58.9349 -8.0707 -32.0847 -2.6798 -4786.4554 -2308.0781 -1604.5162 55.6242 395.1014 5.6578 -10.8246 331.8027 48.5092 -1141.5066 -1277.4534 -619.5218 28.5536 43.6339 -31.5501 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-09-20T00:00:00.000 0 Single Point Imicyafos CONF696 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.3163661 RMSD=2.483e-09 Dipole=-0.8307722,-4.137719,0.2813533 Quadrupole=4.6347857,-14.5949018,9.9601161,22.7598179,11.6685163,-11.4394234 PG=C01 [X(C11H21N4O2P1S1)] 0 2.3937844153 1.1037820535 0.3935911145 0 1.3693263422 -0.2076558956 -0.8861144062 0 0.9529116761 0.8191848543 -2.0353242056 0 2.1485568932 -1.41792407 -1.2933045222 0 -0.0998626934 -0.7564876053 -0.2136885538 0 -2.0133176875 -0.7504011372 0.9370980917 0 -1.0392275756 1.3359295862 0.1818433403 0 -2.5787914406 3.0968802303 0.9698925591 0 -0.2905185542 -2.1648780409 0.2157235318 0 -1.766245824 -2.1657054688 0.6048768752 0 -1.1037100088 0.0302885681 0.3195809401 0 -3.3823558092 -0.3297460721 1.2694384103 0 -4.2721896733 -0.1569819856 0.0405204339 0 3.631755621 -0.0593761149 1.1438897849 0 -0.0529281631 0.4892388645 -3.0613549772 0 3.0691625033 -0.9911072006 2.2108543861 0 -0.0731577492 1.6329483292 -4.045315003 0 4.1822508833 -1.8343261293 2.8386975564 0 -1.9027798079 2.2028611129 0.6288768755 0 -0.0660069625 -2.8506410353 -0.5962470961 0 0.350685675 -2.3837225058 1.0713214411 0 -1.9732451229 -2.7998407543 1.4651329454 0 -2.4063837376 -2.4664204897 -0.2291601451 0 -3.7816053994 -1.1016895257 1.9284003184 0 -3.3340346207 0.5883885634 1.8524960046 0 -5.2747386488 0.1402042383 0.3585734562 0 -3.8822215247 0.6170204502 -0.6251031936 0 -4.3537457502 -1.0899378866 -0.5219619236 0 4.3703592712 0.6237453034 1.5708954953 0 4.1115146337 -0.6098876845 0.3342640908 0 -1.0158065992 0.3675525934 -2.5627339294 0 0.23510491 -0.4518754069 -3.5334605725 0 2.3184439158 -1.6491352943 1.7652910484 0 2.5633375134 -0.40109886 2.9809428892 0 4.684689462 -2.4473352293 2.0841153311 0 4.9368317059 -1.2004216071 3.3146572698 0 3.7762482864 -2.5048785866 3.6009465592 0 -0.3427750098 2.5668586764 -3.5465844211 0 0.9005129716 1.7522440622 -4.5258131415 0 -0.8185240194 1.4249676582 -4.8177941288