Gaussian 16 GINC-GUADALIX ALCAMI Optimization Imicyafos CONF533 octanol 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=n-Octanol) 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:1.842,1.0609,.2344;1.034,-.4691,-.911;.6205,.2407,-2.2737;1.8974,-1.6716,-1.0031;-.4689,-.909,-.2812;-2.4871,-.7628,.593;-1.3692,1.2024,-.2315;-2.8636,3.0788,.3111;-.8358,-2.3001,-.012;-2.0772,-2.1339,.8584;-1.4945,-.0633,.0382;-3.6849,-.2313,1.2168;-3.4781,.2017,2.6576;2.9451,.101,1.335;1.6074,.8256,-3.1518;2.2139,-.6959,2.4;.951,1.0948,-4.4801;3.1958,-1.389,3.3331;-2.2037,2.1484,.0864;-1.0555,-2.8217,-.9438;-.0416,-2.83,.5068;-1.8534,-2.2678,1.9196;-2.8683,-2.8298,.5834;-4.0745,.5882,.616;-4.4348,-1.0217,1.1669;-2.7587,1.0168,2.7372;-4.4233,.5518,3.0731;-3.1298,-.6236,3.2793;3.5749,.8664,1.7939;3.5957,-.528,.7281;2.452,.1432,-3.2671;1.9769,1.751,-2.7061;1.5694,-1.4434,1.9314;1.5605,-.0305,2.9683;3.8386,-.6698,3.8438;2.6688,-1.9606,4.0978;3.8402,-2.0826,2.7903;.1127,1.7849,-4.3805;1.68,1.5504,-5.1509;.5957,.1761,-4.9469; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488929/Gau-3306046.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488929/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 CONF533 octanol 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 2.0749 1.8302 1.5912 1.4832 1.6879 1.4447 1.4637 1.3672 1.4555 1.3351 1.4512 1.3001 1.301 1.1626 1.5253 1.0902 1.0866 1.0927 1.0889 1.5186 1.0883 1.0907 1.09 1.0902 1.0905 1.5178 1.0923 1.0896 1.5059 1.092 1.0916 1.5217 1.0926 1.0921 1.0904 1.0903 1.09 1.0915 1.0905 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 100.3638 104.1853 113.9194 109.4468 117.3686 101.7928 109.2797 121.5742 122.6517 126.4363 110.9112 111.0973 119.9364 126.8967 126.5372 101.851 110.3644 111.5969 112.0793 112.0613 108.7898 103.1699 110.5026 110.5739 111.965 112.1806 108.4049 109.3147 118.7767 131.9069 113.5672 109.5113 106.4043 110.9649 110.0985 105.9206 111.8649 109.5813 111.6301 107.7084 108.2675 107.6197 114.0124 103.4533 109.1321 110.5418 112.0451 107.1119 108.1071 109.8476 109.047 110.8349 110.8659 108.1227 111.0129 110.03 109.4833 109.3859 110.1468 106.6864 111.5712 109.0218 111.6595 107.806 108.7796 107.8597 111.52 110.917 111.4368 107.5711 107.6845 107.5173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 186.639 estimate D2E/DX2|estimate D2E/DX2 180.0544 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 -154.6063 -25.4946 97.1658 -73.1404 166.7577 52.9785 64.3652 -62.6308 178.1673 -130.6584 49.6972 119.5133 -60.1311 -5.2759 175.0797 166.0081 44.9526 -73.3722 165.689 -75.1298 45.9648 -14.6172 104.5639 -134.3414 -175.8015 4.6153 4.5189 -175.0643 -17.3286 102.5142 -137.459 177.9268 -62.2304 57.7964 8.6463 -171.8446 172.0802 -8.4107 79.6818 -155.6584 -41.599 -82.4419 42.218 156.2774 -174.981 5.5475 18.235 -100.5968 137.2571 -99.7232 141.445 19.2989 137.6311 18.7994 -103.3467 62.8377 -177.7816 -58.6597 -61.0355 58.3453 177.4672 -177.9722 -58.5915 60.5304 -176.0897 62.6783 -54.2683 -60.0548 178.7133 61.7666 59.3344 -61.8975 -178.8441 60.2383 179.1928 -61.7319 -179.3214 -60.3669 58.7084 -59.2395 59.715 178.7903 60.0996 179.9748 -60.2734 -178.2907 -58.4155 61.3363 -61.3336 58.5416 178.2934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1914.2658773334 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= 1.03D-05 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 Berny optimization. local minimum Step number 26 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00199 0.00321 0.00389 0.00489 0.00593 0.00690 0.00723 0.01029 0.01255 0.01439 0.01709 0.02127 0.02258 0.02742 0.03562 0.03825 0.04217 0.04334 0.04616 0.04827 0.05030 0.05424 0.05496 0.05558 0.05570 0.05617 0.05651 0.05678 0.05714 0.05779 0.05809 0.05974 0.05989 0.08079 0.08172 0.08259 0.08390 0.09747 0.10357 0.10746 0.11174 0.11434 0.11839 0.12031 0.12249 0.12654 0.13007 0.13497 0.13763 0.14196 0.15748 0.15982 0.15995 0.16001 0.16008 0.16020 0.16039 0.16080 0.16293 0.20134 0.21441 0.22049 0.22113 0.22283 0.22483 0.23011 0.23541 0.23935 0.24206 0.24434 0.25273 0.26151 0.27701 0.29164 0.30269 0.30575 0.31343 0.31904 0.33989 0.34325 0.34374 0.34531 0.34570 0.34593 0.34628 0.34657 0.34686 0.34735 0.34758 0.34768 0.34769 0.34780 0.34810 0.34818 0.34849 0.34871 0.34912 0.35008 0.35116 0.35335 0.35939 0.37088 0.37249 0.38150 0.39237 0.42328 0.51306 0.52904 0.58860 0.67845 0.73616 0.81719 1.26239 -1.62877676e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 3.97567 3.51047 3.01942 2.82239 3.20382 2.77857 2.80252 2.61450 2.77918 2.54277 2.76840 2.47778 2.46162 2.20850 2.89314 2.06322 2.05451 2.06785 2.05966 2.88678 2.05787 2.06376 2.06458 2.06638 2.06567 2.88360 2.06574 2.06100 2.85330 2.06423 2.06309 2.89316 2.06741 2.06841 2.06525 2.06729 2.06503 2.06882 2.06727 2.06867 1.73820 1.82971 1.98154 1.92777 2.03905 1.78120 1.89355 2.13798 2.13244 2.22605 1.92442 1.93704 2.09901 2.20633 2.21735 1.77832 1.91319 1.93622 1.95557 1.96802 1.90918 1.79556 1.91897 1.92481 1.95628 1.96171 1.90434 1.90716 2.08072 2.29528 1.97674 1.89699 1.85420 1.93708 1.92931 1.86435 1.93894 1.91031 1.94222 1.88654 1.89665 1.88761 1.99682 1.79891 1.88294 1.93721 1.95255 1.88646 1.87133 1.90214 1.87896 1.94971 1.95114 1.90833 1.93721 1.91515 1.91043 1.91038 1.92265 1.86670 1.93254 1.90617 1.93445 1.89259 1.90243 1.89480 1.94153 1.93313 1.93944 1.88183 1.88333 1.88219 3.26515 3.13950 -2.83133 -0.58592 1.54542 -1.28932 2.88875 0.89572 1.09079 -1.11956 3.10189 -2.21994 0.89379 2.12518 -1.04427 -0.03765 3.07608 2.76149 0.64832 -1.41975 2.82720 -1.38195 0.72836 -0.29084 1.78319 -2.38969 -3.02582 0.12401 0.09064 -3.04272 -0.34228 1.74441 -2.43807 3.08346 -1.11303 0.98767 0.16840 -2.98280 3.00437 -0.14682 1.36809 -2.75362 -0.75304 -1.44222 0.71925 2.71983 -3.03188 0.12010 0.36156 -1.69906 2.43170 -1.68210 2.54047 0.38804 2.43798 0.37736 -1.77507 1.08477 -3.11644 -1.03108 -1.05461 1.02736 3.11272 -3.12002 -1.03804 1.04732 -3.09053 1.07892 -0.96456 -1.06397 3.10548 1.06200 1.04477 -1.06897 -3.11244 1.03312 3.11599 -1.08042 3.11598 -1.08433 1.00245 -1.02232 1.06055 -3.13585 1.04903 -3.14150 -1.04976 -3.11762 -1.02496 1.06678 -1.06979 1.02286 3.11461 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00022 0.00023 -0.00026 0.00020 -0.00024 0.00022 -0.00007 -0.00006 -0.00005 0.00039 0.00042 0.00042 0.00001 0.00003 0.00003 -0.00039 -0.00041 0.00002 0.00000 0.00004 0.00004 0.00003 0.00006 0.00006 0.00005 -0.00004 -0.00002 -0.00006 -0.00004 0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 0.00008 0.00006 -0.00003 -0.00003 -0.00001 -0.00006 -0.00007 -0.00004 -0.00005 -0.00006 -0.00003 -0.00021 -0.00021 -0.00019 -0.00021 -0.00021 -0.00020 -0.00020 -0.00020 -0.00018 -0.00004 -0.00002 -0.00002 -0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00004 0.00003 0.00002 0.00002 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 3.97563 3.51047 3.01941 2.82239 3.20382 2.77858 2.80251 2.61450 2.77917 2.54277 2.76839 2.47778 2.46163 2.20850 2.89314 2.06322 2.05452 2.06785 2.05966 2.88678 2.05787 2.06376 2.06458 2.06638 2.06567 2.88359 2.06574 2.06100 2.85329 2.06424 2.06309 2.89317 2.06741 2.06840 2.06525 2.06729 2.06503 2.06882 2.06727 2.06867 1.73817 1.82974 1.98155 1.92776 2.03904 1.78122 1.89351 2.13797 2.13242 2.22607 1.92442 1.93704 2.09900 2.20633 2.21733 1.77831 1.91321 1.93621 1.95558 1.96801 1.90918 1.79557 1.91897 1.92482 1.95627 1.96172 1.90432 1.90716 2.08073 2.29526 1.97674 1.89699 1.85421 1.93708 1.92931 1.86434 1.93894 1.91032 1.94223 1.88653 1.89664 1.88762 1.99682 1.79894 1.88292 1.93722 1.95254 1.88646 1.87134 1.90213 1.87896 1.94970 1.95114 1.90833 1.93722 1.91514 1.91045 1.91037 1.92266 1.86669 1.93256 1.90616 1.93446 1.89258 1.90243 1.89479 1.94153 1.93314 1.93944 1.88183 1.88333 1.88219 3.26517 3.13949 -2.83155 -0.58613 1.54517 -1.28929 2.88875 0.89572 1.09050 -1.11988 3.10159 -2.22016 0.89403 2.12492 -1.04407 -0.03790 3.07629 2.76143 0.64827 -1.41980 2.82760 -1.38153 0.72877 -0.29084 1.78322 -2.38966 -3.02621 0.12360 0.09066 -3.04271 -0.34224 1.74445 -2.43804 3.08352 -1.11297 0.98772 0.16835 -2.98282 3.00431 -0.14687 1.36809 -2.75362 -0.75304 -1.44220 0.71928 2.71985 -3.03180 0.12015 0.36153 -1.69910 2.43169 -1.68215 2.54040 0.38800 2.43793 0.37730 -1.77510 1.08456 -3.11665 -1.03128 -1.05482 1.02715 3.11252 -3.12021 -1.03824 1.04713 -3.09057 1.07890 -0.96457 -1.06398 3.10549 1.06202 1.04476 -1.06896 -3.11243 1.03315 3.11602 -1.08040 3.11601 -1.08431 1.00246 -1.02230 1.06057 -3.13585 1.04897 -3.14155 -1.04981 -3.11769 -1.02503 1.06671 -1.06987 1.02279 3.11453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000798 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.138361e-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 2.1038 1.8577 1.5978 1.4935 1.6954 1.4704 1.483 1.3835 1.4707 1.3456 1.465 1.3112 1.3026 1.1687 1.531 1.0918 1.0872 1.0943 1.0899 1.5276 1.089 1.0921 1.0925 1.0935 1.0931 1.5259 1.0931 1.0906 1.5099 1.0923 1.0917 1.531 1.094 1.0946 1.0929 1.094 1.0928 1.0948 1.094 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 99.5917 104.8346 113.5336 110.4533 116.8289 102.0551 108.4922 122.4971 122.1801 127.5431 110.2609 110.984 120.2644 126.4135 127.0449 101.8903 109.6176 110.9375 112.0458 112.7592 109.3882 102.8779 109.9487 110.2835 112.0866 112.3979 109.1106 109.272 119.2162 131.5096 113.2591 108.6893 106.2381 110.9864 110.5411 106.8193 111.0929 109.4528 111.2813 108.0908 108.6703 108.1523 114.4096 103.0702 107.8842 110.9939 111.873 108.0862 107.2194 108.9848 107.6566 111.7101 111.7918 109.3395 110.9939 109.7302 109.4597 109.4565 110.1598 106.9538 110.7266 109.2155 110.8356 108.4373 109.0009 108.5643 111.2416 110.7602 111.1219 107.8208 107.9066 107.8417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1 187.0794 -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 -162.2233 -33.571 88.5462 -73.8724 165.5132 51.3209 62.4978 -64.1458 177.7249 -127.1932 51.2106 121.764 -59.8322 -2.1574 176.2464 158.2218 37.1462 -81.3458 161.9869 -79.1798 41.7317 -16.664 102.1692 -136.9193 -173.3668 7.1053 5.1932 -174.3347 -19.6113 99.9471 -139.6911 176.6694 -63.7722 56.5896 9.6483 -170.9019 172.1378 -8.4124 78.3855 -157.7711 -43.1463 -82.6334 41.21 155.8348 -173.714 6.8811 20.7158 -97.3491 139.326 -96.377 145.5581 22.2332 139.6858 21.6209 -101.704 62.1525 -178.559 -59.0767 -60.4249 58.8636 178.3459 -178.7639 -59.4753 60.0069 -177.0746 61.8175 -55.2652 -60.961 177.931 60.8484 59.8607 -61.2473 -178.3299 59.1933 178.5332 -61.9032 178.5328 -62.1273 57.4362 -58.5747 60.7652 -179.6713 60.1048 -179.9947 -60.1467 -178.6262 -58.7257 61.1222 -61.2947 58.6058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0448630859 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:1.5621,.7155,-1.468;1.4261,-.0633,.4816;1.8296,-1.6025,.3364;2.1742,.7367,1.497;-.1952,-.1666,.9665;-2.3955,-.4999,.9304;-.9945,-1.4319,-.8123;-2.5346,-2.4484,-2.4492;-.6795,.4288,2.2355;-2.1909,.4898,1.9988;-1.2442,-.7538,.2818;-3.7472,-.8033,.454;-4.3015,.2527,-.5007;1.6325,2.5292,-1.0726;3.1598,-2.0307,-.1209;.302,3.1298,-.6282;3.3666,-3.4444,.3673;.4319,4.637,-.3929;-1.8658,-1.9467,-1.6326;-.4216,-.2265,3.0698;-.2392,1.4096,2.3975;-2.5145,1.4783,1.6589;-2.7616,.2127,2.885;-3.7398,-1.7866,-.0139;-4.3745,-.8817,1.3445;-3.6927,.3233,-1.4052;-5.318,-.0212,-.7962;-4.3382,1.2366,-.0259;1.9686,2.9743,-2.0127;2.4151,2.6795,-.328;3.9112,-1.3492,.2843;3.1697,-1.9729,-1.2111;-.0328,2.6446,.2934;-.4599,2.931,-1.3886;.7428,5.1556,-1.3055;-.5238,5.0636,-.0745;1.1712,4.8525,.3852;2.5918,-4.1069,-.0266;4.3396,-3.806,.0217;3.3482,-3.4852,1.4592; 0.3368406 0.2674728 0.2018196 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= 571 570 570 571 571 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= 1.08D-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= 571 570 571 571 571 MxSgAt= 40 MxSgA2= 40. 1 -1.47483774e-03 2.14874970e+00 2.57504613e+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 0.002146116 0.011443098 0.000700856 -0.004062309 0.003185726 0.002386302 -0.006681221 -0.002616945 -0.000757466 0.005648994 -0.009270610 -0.001814986 0.009849816 -0.002356758 -0.004157338 -0.005793350 -0.000997528 0.000739360 -0.000627348 0.012265395 -0.002285770 -0.006839354 0.010415072 0.002546996 0.000642072 -0.009339087 0.000745371 -0.001439194 -0.008264706 0.003172301 -0.001639071 -0.000239496 -0.000093799 -0.007432282 0.001797578 -0.000188783 0.000416026 0.001160752 0.004475588 0.005186439 -0.001265123 0.002394989 0.007949013 0.005116104 -0.007566551 -0.001980819 -0.001519736 0.001154754 -0.001085209 0.000826278 -0.003073851 0.001476451 -0.001970442 0.002527610 0.005201202 -0.007149860 -0.002377339 -0.000434206 -0.000089070 -0.001528098 0.001458566 0.000143808 0.000017517 0.000406592 0.000734692 0.001274358 -0.001178123 -0.000435983 -0.000426047 0.001120755 0.001104792 -0.000817954 -0.000588605 -0.001379978 -0.000083165 0.001445442 0.001349532 -0.000973103 -0.002178187 0.000838518 0.000526821 0.000853368 -0.001956948 0.000625981 0.000143240 0.001279022 0.000385424 -0.000467446 -0.001061119 -0.001105542 0.000040297 -0.001945854 0.000829031 -0.000855453 0.000719368 0.001391243 -0.000642490 -0.000802982 -0.001081787 -0.000908293 0.001325770 0.000987314 0.001229488 0.001883861 0.000880861 -0.001276498 -0.001249513 0.001746742 0.001237167 -0.001307985 -0.001602916 -0.001576576 0.000801293 0.001497895 0.001993984 0.001133361 -0.001389194 -0.000758993 -0.002304295 0.000316374 0.012265395 0.003471012 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1541.23398760768 -1541.23399305477 -0.000005447089 -1541.23399305554 -0.000000000769 -1541.23399311859 -0.000000063046 -1541.23399311888 -0.000000000291 -1541.23399311961 -0.000000000733 -1541.23399311963 -0.000000000017 -1541.23399311966 -0.000000000025 -1541.23399312 8 1.536644823263e+03 -7.433244934559e+03 2.451859342428e+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) PT57107.300S 2024-09-20T13:01:21.000 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 0.257769 0.217656 -0.122999 -0.201939 -0.217717 0.030256 0.004384 -0.502538 -0.204386 -0.280357 -0.105787 -0.237099 -0.404205 -0.869017 -0.140865 0.069775 -0.513524 -0.682217 0.062241 0.218452 0.216943 0.201957 0.195501 0.188328 0.178761 0.168873 0.166134 0.150011 0.217430 0.251733 0.205758 0.198164 0.172167 0.168471 0.149752 0.152165 0.152518 0.162677 0.165625 0.159146 -0.00000 -88.85884 -77.19178 -19.16298 -19.10215 -14.36587 -14.36250 -14.32659 -14.28890 -10.31845 -10.23348 -10.23076 -10.22317 -10.22029 -10.21282 -10.20497 -10.17122 -10.16147 -10.16129 -10.15722 -7.94569 -6.67398 -5.90925 -5.90573 -5.89979 -4.83616 -4.83555 -4.83464 -1.07595 -1.04302 -0.99307 -0.94958 -0.92338 -0.88165 -0.81510 -0.78613 -0.76914 -0.76426 -0.74861 -0.68593 -0.67028 -0.65368 -0.63984 -0.63443 -0.60097 -0.58474 -0.55219 -0.52517 -0.50879 -0.49453 -0.48835 -0.48029 -0.46671 -0.46244 -0.44674 -0.43655 -0.43230 -0.42939 -0.41836 -0.41679 -0.40728 -0.40195 -0.39367 -0.39005 -0.38713 -0.38375 -0.37851 -0.37386 -0.36509 -0.35753 -0.35610 -0.35329 -0.35081 -0.33943 -0.33688 -0.32801 -0.31502 -0.30494 -0.27826 -0.26935 -0.25629 -0.24596 -0.02552 -0.00891 0.00194 0.00589 0.01427 0.01945 0.02271 0.02826 0.02976 0.03025 0.03565 0.03977 0.04452 0.04626 0.05365 0.05562 0.05869 0.06152 0.06161 0.06571 0.06885 0.07543 0.07707 0.07969 0.08095 0.08490 0.08887 0.09049 0.09533 0.09889 0.10019 0.10344 0.10639 0.11113 0.11561 0.11659 0.11939 0.12280 0.12587 0.12783 0.13216 0.13363 0.13695 0.14097 0.14351 0.14893 0.15171 0.15330 0.15549 0.16056 0.16822 0.16930 0.17025 0.17771 0.17888 0.18197 0.18402 0.18794 0.18952 0.19148 0.19326 0.19636 0.19800 0.20808 0.21035 0.21259 0.21491 0.22105 0.22106 0.22364 0.22740 0.23185 0.23373 0.23527 0.23969 0.24121 0.24845 0.24905 0.25348 0.25446 0.25871 0.26130 0.26605 0.26925 0.27053 0.27545 0.27898 0.28152 0.28739 0.29136 0.29373 0.29798 0.30171 0.30805 0.31435 0.31526 0.32124 0.32322 0.32678 0.33249 0.33637 0.34008 0.34339 0.34903 0.35005 0.35263 0.35990 0.36464 0.37016 0.37418 0.38055 0.38417 0.39049 0.39582 0.40034 0.40710 0.41373 0.41965 0.42589 0.43994 0.44168 0.44234 0.45524 0.45576 0.46087 0.46797 0.48066 0.49297 0.49839 0.51486 0.51811 0.52853 0.53448 0.54099 0.54417 0.55092 0.55446 0.56406 0.56787 0.57294 0.57759 0.59302 0.59825 0.60924 0.62184 0.62326 0.63027 0.63210 0.63685 0.64696 0.65268 0.65779 0.66681 0.66976 0.67551 0.68077 0.68436 0.68866 0.68986 0.69641 0.69812 0.70666 0.70777 0.71204 0.72493 0.73467 0.73526 0.74003 0.74526 0.74760 0.75530 0.75655 0.76467 0.77053 0.77348 0.78541 0.78724 0.79145 0.79956 0.81416 0.81957 0.82217 0.83275 0.84675 0.85721 0.86712 0.88488 0.89058 0.90437 0.90844 0.91995 0.92894 0.93616 0.94639 0.95861 0.97050 0.97592 0.97802 0.98525 0.99982 1.00369 1.00767 1.03045 1.03728 1.03867 1.04212 1.06987 1.07731 1.08367 1.09384 1.10409 1.10714 1.12244 1.12782 1.14191 1.14998 1.15471 1.18766 1.20208 1.21084 1.21782 1.23105 1.24202 1.24502 1.25759 1.26916 1.27433 1.28529 1.29718 1.31513 1.31980 1.32722 1.33624 1.36392 1.36947 1.37789 1.41061 1.41764 1.44935 1.45174 1.46653 1.46779 1.47025 1.49240 1.49944 1.51127 1.52141 1.53529 1.54484 1.54952 1.55379 1.55538 1.56254 1.56899 1.57095 1.57967 1.58232 1.58878 1.59350 1.59748 1.61103 1.61858 1.62078 1.62468 1.63689 1.64986 1.65090 1.66209 1.66387 1.66572 1.67435 1.67919 1.68307 1.70917 1.71306 1.73427 1.74005 1.74329 1.74646 1.75033 1.75304 1.76083 1.76694 1.77376 1.78201 1.80070 1.80351 1.81133 1.81413 1.82901 1.83608 1.85693 1.86317 1.87699 1.88821 1.88989 1.91642 1.93836 1.94554 1.97736 1.98587 2.00073 2.00808 2.02206 2.03058 2.05057 2.06011 2.06930 2.07963 2.08469 2.09781 2.10771 2.10943 2.11667 2.13988 2.14678 2.16372 2.17196 2.17477 2.18816 2.19677 2.21039 2.21733 2.23284 2.25362 2.27318 2.29327 2.30150 2.32547 2.33518 2.33672 2.34693 2.36342 2.37274 2.38345 2.46113 2.46335 2.46977 2.47957 2.48902 2.49177 2.49770 2.50491 2.50798 2.51678 2.53249 2.53710 2.54247 2.55677 2.55966 2.57299 2.57503 2.58039 2.58419 2.60034 2.61027 2.62015 2.62352 2.63895 2.64027 2.64963 2.65790 2.66846 2.67773 2.68748 2.69167 2.70391 2.71075 2.72476 2.73626 2.75395 2.76709 2.79379 2.80041 2.80477 2.81759 2.82620 2.84435 2.85900 2.86536 2.86976 2.88350 2.88949 2.89917 2.90229 2.91119 2.91719 2.94391 2.94615 2.95416 2.95852 2.97991 2.98434 3.00588 3.01265 3.02246 3.04955 3.07051 3.09203 3.09868 3.11101 3.19785 3.21576 3.22935 3.26543 3.29859 3.32838 3.36694 3.37640 3.45280 3.54133 3.56309 3.58233 3.60873 3.63908 3.73371 3.74683 3.77471 3.81198 3.81302 3.81686 3.81992 3.82597 3.82609 3.83161 3.84751 3.84929 3.90523 3.97545 3.98713 4.02254 4.03659 4.06586 4.06828 4.14090 4.19987 4.22885 4.24589 4.25217 4.35997 4.53377 4.63360 4.71267 4.92468 5.04925 5.09382 5.11424 5.12192 5.16178 5.21088 5.26539 5.48777 7.31444 7.99218 14.01806 14.04779 14.12372 17.38638 17.48035 17.51565 23.84393 23.85143 23.85202 23.86567 23.89147 23.90270 23.92624 23.97611 23.98117 23.99187 24.46132 35.47254 35.62706 35.69336 35.94241 49.91175 49.96007 163.44385 189.18884 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 0.253006 0.165460 -0.115675 -0.244755 -0.180766 0.014274 -0.008271 -0.500721 -0.157947 -0.324730 -0.129374 -0.225308 -0.412854 -0.802764 -0.122165 0.016796 -0.530194 -0.644952 0.074285 0.217862 0.216712 0.203271 0.198497 0.188266 0.181062 0.170017 0.167456 0.151511 0.219038 0.255270 0.212535 0.203771 0.165420 0.171402 0.151183 0.153924 0.155087 0.165335 0.167883 0.161154 -0.00000 -3.81023226e-01 2.27788973e+00 2.53748099e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9685 5.7898 6.4496 8.7211 -120.0361 -132.0686 -141.7954 -21.2117 -30.3001 -17.9772 11.2639 -0.7686 -10.4953 -21.2117 -30.3001 -17.9772 2.5305 51.2126 74.6253 65.3060 -3.7203 44.9199 19.7743 45.0430 32.0206 28.1504 -3745.2661 -3185.7988 -1395.3282 -226.2468 -231.0406 -159.0050 -142.9597 -207.5108 -149.3394 -1202.3037 -1011.7034 -833.6249 -130.6297 -145.0436 -128.1113 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1541.2339931 7.016E-9 5.467E-6 1.358158,-14.473805,13.115647,26.633878,-1.7645884,-9.8156363 C01 [X(C11H21N4O2P1S1)] 0.3956757 -3.2290963 1.0904805 -0.000004390 -0.000007098 -0.000001834 0.000006150 0.000008342 -0.000004700 -0.000000080 -0.000008775 0.000000909 -0.000007027 0.000008296 0.000000103 0.000009748 -0.000004447 0.000019944 0.000002427 0.000000507 0.000001929 0.000006155 -0.000004069 0.000006999 -0.000000566 -0.000011445 -0.000000558 0.000001604 0.000002153 -0.000008900 0.000002739 0.000001423 -0.000004999 -0.000006349 -0.000011432 -0.000014815 0.000005373 -0.000008172 -0.000002383 -0.000006251 -0.000006676 0.000000194 -0.000007799 0.000014444 -0.000006442 -0.000001114 0.000013268 -0.000001224 0.000003251 0.000002880 0.000000374 -0.000001831 0.000002031 0.000005659 -0.000000444 0.000004316 0.000002420 -0.000019080 0.000010572 0.000004905 0.000006415 -0.000003346 -0.000000289 0.000005461 -0.000000379 0.000001394 0.000002485 -0.000004273 0.000001177 0.000004208 -0.000005388 0.000000829 -0.000003407 -0.000008947 0.000000764 -0.000000062 -0.000007187 -0.000000460 -0.000001065 -0.000006027 0.000000661 0.000000462 -0.000006590 -0.000000019 0.000000707 -0.000005479 -0.000001836 0.000001618 0.000000471 0.000002575 0.000002145 0.000005474 -0.000000164 -0.000000535 0.000005312 0.000001126 -0.000001378 0.000003262 -0.000000220 0.000001183 0.000005356 -0.000001319 -0.000001204 0.000000798 -0.000000646 -0.000000879 0.000003931 -0.000000142 0.000003294 0.000000822 -0.000000741 0.000003072 0.000004894 0.000000569 -0.000002229 0.000002507 -0.000000385 -0.000003325 0.000004048 0.000000332 0.000000520 0.000004622 -0.000000786 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:1.9739,1.0902,.1659;1.0843,-.4134,-1.0062;.6413,.3254,-2.3519;1.9325,-1.6337,-1.155;-.4084,-.8731,-.3468;-2.404,-.7824,.6345;-1.3982,1.2288,-.2667;-2.9,3.0802,.3666;-.7392,-2.2884,-.0518;-1.9181,-2.142,.9141;-1.4577,-.0493,.0198;-3.5956,-.2696,1.3151;-3.3227,.1873,2.7471;2.907,.0303,1.373;1.6089,.9547,-3.2629;2.0319,-.6534,2.4196;.9483,1.0545,-4.617;2.8843,-1.4458,3.4143;-2.2363,2.1555,.1019;-1.0258,-2.7978,-.974;.1093,-2.8007,.3948;-1.6052,-2.2189,1.9598;-2.705,-2.8713,.7225;-4.0157,.5403,.7207;-4.3263,-1.0812,1.3046;-2.6088,1.0141,2.7666;-4.2547,.5325,3.203;-2.928,-.6302,3.356;3.5971,.7373,1.8408;3.4949,-.6893,.802;2.5132,.343,-3.2986;1.8536,1.9385,-2.8578;1.3254,-1.3278,1.9268;1.4388,.1,2.9474;3.5867,-.7933,3.9427;2.2533,-1.9343,4.1626;3.4641,-2.2227,2.9057;.0324,1.6478,-4.5577;1.6327,1.5437,-5.3163;.7051,.0623,-5.0049; Gaussian 16 GINC-GUADALIX ALCAMI Optimization Imicyafos CONF533 octanol 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:1.9739,1.0902,.1659;1.0843,-.4134,-1.0062;.6413,.3254,-2.3519;1.9325,-1.6337,-1.155;-.4084,-.8731,-.3468;-2.404,-.7824,.6345;-1.3982,1.2288,-.2667;-2.9,3.0802,.3666;-.7392,-2.2884,-.0518;-1.9181,-2.142,.9141;-1.4577,-.0493,.0198;-3.5956,-.2696,1.3151;-3.3227,.1873,2.7471;2.907,.0303,1.373;1.6089,.9547,-3.2629;2.0319,-.6534,2.4196;.9483,1.0545,-4.617;2.8843,-1.4458,3.4143;-2.2363,2.1555,.1019;-1.0258,-2.7978,-.974;.1093,-2.8007,.3948;-1.6052,-2.2189,1.9598;-2.705,-2.8713,.7225;-4.0157,.5403,.7207;-4.3263,-1.0812,1.3046;-2.6088,1.0141,2.7666;-4.2547,.5325,3.203;-2.928,-.6302,3.356;3.5971,.7373,1.8408;3.4949,-.6893,.802;2.5132,.343,-3.2986;1.8536,1.9385,-2.8578;1.3254,-1.3278,1.9268;1.4388,.1,2.9474;3.5867,-.7933,3.9427;2.2533,-1.9343,4.1626;3.4641,-2.2227,2.9057;.0324,1.6478,-4.5577;1.6327,1.5437,-5.3163;.7051,.0623,-5.0049; Optimization Imicyafos CONF533 octanol 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 2.1038 1.8577 1.5978 1.4935 1.6954 1.4704 1.483 1.3835 1.4707 1.3456 1.465 1.3112 1.3026 1.1687 1.531 1.0918 1.0872 1.0943 1.0899 1.5276 1.089 1.0921 1.0925 1.0935 1.0931 1.5259 1.0931 1.0906 1.5099 1.0923 1.0917 1.531 1.094 1.0946 1.0929 1.094 1.0928 1.0948 1.094 1.0947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 99.5917 104.8346 113.5336 110.4533 116.8289 102.0551 108.4922 122.4971 122.1801 127.5431 110.2609 110.984 120.2644 126.4135 127.0449 101.8903 109.6176 110.9375 112.0458 112.7592 109.3882 102.8779 109.9487 110.2835 112.0866 112.3979 109.1106 109.272 119.2162 131.5096 113.2591 108.6893 106.2381 110.9864 110.5411 106.8193 111.0929 109.4528 111.2813 108.0908 108.6703 108.1523 114.4096 103.0702 107.8842 110.9939 111.873 108.0862 107.2194 108.9848 107.6566 111.7101 111.7918 109.3395 110.9939 109.7302 109.4597 109.4565 110.1598 106.9538 110.7266 109.2155 110.8356 108.4373 109.0009 108.5643 111.2416 110.7602 111.1219 107.8208 107.9066 107.8417 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 187.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8802 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 -162.2233 -33.571 88.5462 -73.8724 165.5132 51.3209 62.4978 -64.1458 177.7249 -127.1932 51.2106 121.764 -59.8322 -2.1574 176.2464 158.2218 37.1462 -81.3458 161.9869 -79.1798 41.7317 -16.664 102.1692 -136.9193 -173.3668 7.1053 5.1932 -174.3347 -19.6113 99.9471 -139.6911 176.6694 -63.7722 56.5896 9.6483 -170.9019 172.1378 -8.4124 78.3855 -157.7711 -43.1463 -82.6334 41.21 155.8348 -173.714 6.8811 20.7158 -97.3491 139.326 -96.377 145.5581 22.2332 139.6858 21.6209 -101.704 62.1525 -178.559 -59.0767 -60.4249 58.8636 178.3459 -178.7639 -59.4753 60.0069 -177.0746 61.8175 -55.2652 -60.961 177.931 60.8484 59.8607 -61.2473 -178.3299 59.1933 178.5332 -61.9032 178.5328 -62.1273 57.4362 -58.5747 60.7652 -179.6713 60.1048 -179.9947 -60.1467 -178.6262 -58.7257 61.1222 -61.2947 58.6058 178.4538 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00093 0.00155 0.00199 0.00215 0.00231 0.00257 0.00293 0.00301 0.00307 0.00564 0.00667 0.00956 0.01074 0.01346 0.01713 0.03259 0.03663 0.03839 0.04170 0.04316 0.04326 0.04368 0.04393 0.04435 0.04442 0.04477 0.04506 0.04524 0.04537 0.04696 0.04799 0.04932 0.05130 0.06234 0.06939 0.07113 0.07352 0.08270 0.08363 0.08706 0.09008 0.09314 0.09819 0.10109 0.10520 0.11746 0.11877 0.12073 0.12195 0.12219 0.12334 0.12371 0.12611 0.12928 0.13197 0.13307 0.13556 0.13732 0.13891 0.15045 0.15898 0.16214 0.16546 0.16665 0.17294 0.17703 0.18194 0.18949 0.19873 0.22091 0.22666 0.22721 0.23637 0.23894 0.25607 0.27090 0.28123 0.28181 0.28442 0.29980 0.30174 0.31468 0.31585 0.32001 0.32348 0.32773 0.32926 0.33049 0.33150 0.33259 0.33294 0.33420 0.33484 0.33534 0.33540 0.33571 0.33607 0.34050 0.34107 0.34214 0.34223 0.34335 0.34617 0.34785 0.35256 0.35475 0.36777 0.37472 0.43014 0.48076 0.56528 0.57429 0.68526 1.11958 Angle between quadratic step and forces= 74.58 degrees. 1 2 0.00078336 0.00000039 0.00000018 0.00000003 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 3.97567 3.51047 3.01942 2.82239 3.20382 2.77857 2.80252 2.61450 2.77918 2.54277 2.76840 2.47778 2.46162 2.20850 2.89314 2.06322 2.05451 2.06785 2.05966 2.88678 2.05787 2.06376 2.06458 2.06638 2.06567 2.88360 2.06574 2.06100 2.85330 2.06423 2.06309 2.89316 2.06741 2.06841 2.06525 2.06729 2.06503 2.06882 2.06727 2.06867 1.73820 1.82971 1.98154 1.92777 2.03905 1.78120 1.89355 2.13798 2.13244 2.22605 1.92442 1.93704 2.09901 2.20633 2.21735 1.77832 1.91319 1.93622 1.95557 1.96802 1.90918 1.79556 1.91897 1.92481 1.95628 1.96171 1.90434 1.90716 2.08072 2.29528 1.97674 1.89699 1.85420 1.93708 1.92931 1.86435 1.93894 1.91031 1.94222 1.88654 1.89665 1.88761 1.99682 1.79891 1.88294 1.93721 1.95255 1.88646 1.87133 1.90214 1.87896 1.94971 1.95114 1.90833 1.93721 1.91515 1.91043 1.91038 1.92265 1.86670 1.93254 1.90617 1.93445 1.89259 1.90243 1.89480 1.94153 1.93313 1.93944 1.88183 1.88333 1.88219 3.26515 3.13950 -2.83133 -0.58592 1.54542 -1.28932 2.88875 0.89572 1.09079 -1.11956 3.10189 -2.21994 0.89379 2.12518 -1.04427 -0.03765 3.07608 2.76149 0.64832 -1.41975 2.82720 -1.38195 0.72836 -0.29084 1.78319 -2.38969 -3.02582 0.12401 0.09064 -3.04272 -0.34228 1.74441 -2.43807 3.08346 -1.11303 0.98767 0.16840 -2.98280 3.00437 -0.14682 1.36809 -2.75362 -0.75304 -1.44222 0.71925 2.71983 -3.03188 0.12010 0.36156 -1.69906 2.43170 -1.68210 2.54047 0.38804 2.43798 0.37736 -1.77507 1.08477 -3.11644 -1.03108 -1.05461 1.02736 3.11272 -3.12002 -1.03804 1.04732 -3.09053 1.07892 -0.96456 -1.06397 3.10548 1.06200 1.04477 -1.06897 -3.11244 1.03312 3.11599 -1.08042 3.11598 -1.08433 1.00245 -1.02232 1.06055 -3.13585 1.04903 -3.14150 -1.04976 -3.11762 -1.02496 1.06678 -1.06979 1.02286 3.11461 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 -0.00001 0.00001 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 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00003 0.00003 -0.00003 0.00001 0.00007 -0.00010 0.00012 -0.00006 0.00008 0.00001 -0.00002 -0.00005 -0.00004 0.00001 -0.00002 0.00006 -0.00002 0.00002 -0.00003 -0.00000 0.00002 -0.00001 0.00002 -0.00003 0.00002 -0.00002 -0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00004 0.00008 -0.00000 0.00000 -0.00000 -0.00004 -0.00002 -0.00004 0.00005 0.00002 -0.00001 -0.00000 0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00005 -0.00050 -0.00045 -0.00058 -0.00017 -0.00021 -0.00020 -0.00076 -0.00083 -0.00076 -0.00049 0.00096 -0.00054 0.00090 -0.00054 0.00090 0.00087 0.00088 0.00088 0.00116 0.00120 0.00122 -0.00006 -0.00002 0.00000 -0.00126 -0.00140 0.00004 -0.00010 -0.00004 -0.00006 -0.00008 0.00034 0.00031 0.00029 -0.00000 0.00017 -0.00041 -0.00024 0.00008 0.00011 0.00009 0.00052 0.00055 0.00052 -0.00051 -0.00069 0.00006 0.00007 0.00010 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00005 -0.00024 -0.00024 -0.00021 -0.00028 -0.00027 -0.00024 -0.00025 -0.00024 -0.00021 0.00005 0.00003 0.00007 0.00014 0.00011 0.00015 0.00009 0.00006 0.00010 0.00010 0.00009 0.00008 0.00005 0.00005 0.00003 0.00006 0.00006 0.00004 0.00018 0.00019 0.00018 0.00019 0.00020 0.00018 0.00016 0.00017 0.00016 -0.00008 -0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00003 0.00003 -0.00003 0.00001 0.00007 -0.00010 0.00012 -0.00006 0.00008 0.00001 -0.00002 -0.00005 -0.00004 0.00001 -0.00002 0.00006 -0.00002 0.00002 -0.00003 -0.00000 0.00002 -0.00001 0.00002 -0.00003 0.00002 -0.00002 -0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00004 0.00008 -0.00000 0.00000 -0.00000 -0.00004 -0.00002 -0.00004 0.00005 0.00002 -0.00001 -0.00000 0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00005 -0.00050 -0.00045 -0.00058 -0.00017 -0.00021 -0.00020 -0.00076 -0.00083 -0.00076 -0.00049 0.00096 -0.00054 0.00090 -0.00054 0.00090 0.00087 0.00088 0.00088 0.00116 0.00120 0.00122 -0.00006 -0.00002 0.00000 -0.00126 -0.00140 0.00004 -0.00010 -0.00004 -0.00006 -0.00008 0.00034 0.00031 0.00029 -0.00000 0.00017 -0.00041 -0.00024 0.00008 0.00011 0.00009 0.00052 0.00055 0.00052 -0.00051 -0.00069 0.00006 0.00007 0.00010 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00005 -0.00024 -0.00024 -0.00021 -0.00028 -0.00027 -0.00024 -0.00025 -0.00024 -0.00021 0.00005 0.00003 0.00007 0.00014 0.00011 0.00015 0.00009 0.00006 0.00010 0.00010 0.00009 0.00008 0.00005 0.00005 0.00003 0.00006 0.00006 0.00004 0.00018 0.00019 0.00018 0.00019 0.00020 0.00018 0.00016 0.00017 0.00016 3.97559 3.51044 3.01940 2.82238 3.20383 2.77859 2.80251 2.61449 2.77917 2.54279 2.76840 2.47778 2.46164 2.20850 2.89314 2.06322 2.05452 2.06786 2.05966 2.88679 2.05787 2.06376 2.06458 2.06638 2.06566 2.88361 2.06574 2.06101 2.85329 2.06424 2.06308 2.89316 2.06740 2.06840 2.06525 2.06729 2.06503 2.06882 2.06727 2.06867 1.73817 1.82974 1.98156 1.92774 2.03906 1.78127 1.89344 2.13809 2.13238 2.22612 1.92443 1.93701 2.09896 2.20629 2.21736 1.77830 1.91325 1.93620 1.95559 1.96799 1.90918 1.79557 1.91896 1.92483 1.95625 1.96174 1.90432 1.90715 2.08075 2.29525 1.97675 1.89701 1.85420 1.93709 1.92930 1.86432 1.93894 1.91033 1.94221 1.88653 1.89663 1.88763 1.99679 1.79900 1.88293 1.93721 1.95255 1.88642 1.87131 1.90211 1.87901 1.94973 1.95113 1.90833 1.93725 1.91513 1.91042 1.91039 1.92264 1.86667 1.93255 1.90617 1.93446 1.89258 1.90243 1.89478 1.94153 1.93313 1.93945 1.88183 1.88332 1.88218 3.26517 3.13945 -2.83183 -0.58637 1.54484 -1.28949 2.88854 0.89552 1.09003 -1.12039 3.10113 -2.22043 0.89475 2.12464 -1.04337 -0.03820 3.07698 2.76236 0.64920 -1.41888 2.82837 -1.38075 0.72958 -0.29090 1.78317 -2.38969 -3.02708 0.12261 0.09068 -3.04282 -0.34232 1.74434 -2.43815 3.08380 -1.11272 0.98797 0.16839 -2.98264 3.00396 -0.14706 1.36817 -2.75351 -0.75296 -1.44171 0.71980 2.72036 -3.03239 0.11941 0.36161 -1.69899 2.43180 -1.68211 2.54047 0.38808 2.43798 0.37737 -1.77502 1.08452 -3.11668 -1.03129 -1.05489 1.02709 3.11248 -3.12026 -1.03828 1.04711 -3.09048 1.07894 -0.96449 -1.06383 3.10559 1.06216 1.04485 -1.06891 -3.11234 1.03322 3.11609 -1.08034 3.11604 -1.08428 1.00248 -1.02226 1.06061 -3.13582 1.04921 -3.14131 -1.04958 -3.11743 -1.02476 1.06697 -1.06963 1.02304 3.11477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.002638 0.000783 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.599452e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 560 A 560 880 579 81 81 1903.5548102969 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 -0.0451614407 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.103832 0.000000 2.949642 1.597808 0.000000 3.027548 1.493546 2.633963 0.000000 3.129416 1.695388 2.561025 2.590614 0.000000 4.784607 3.872501 4.406780 4.767813 2.225673 0.000000 3.402635 3.067011 3.053540 4.480672 2.324712 2.422466 0.000000 5.268365 5.473987 5.245995 6.920189 4.727180 3.903509 2.466622 0.000000 4.338606 2.784218 3.745465 2.963753 1.483029 2.347432 3.584805 5.802225 0.000000 5.114141 3.961030 4.827547 4.400694 2.340704 1.470678 3.609218 5.341857 1.530981 0.000000 3.618886 2.765348 3.189280 3.922219 1.383532 1.345575 1.311186 3.463328 2.352575 2.321807 0.000000 5.847200 5.225988 5.634990 6.206613 3.644818 1.464972 3.094494 3.550377 3.755349 2.545730 2.509381 0.000000 5.960849 5.819735 6.460036 6.794014 4.380604 2.499445 3.724364 3.770191 4.542737 3.279978 3.312405 1.527619 0.000000 1.857660 3.029757 4.369791 3.179453 3.842614 5.423320 4.760222 6.635945 4.549830 5.311347 4.570360 6.509763 6.381342 0.000000 3.450866 2.690602 1.470355 3.353741 3.989190 5.857447 4.253811 6.166111 5.132465 6.282947 4.603039 7.038732 7.812066 4.902117 0.000000 2.849960 3.562517 5.065466 3.707873 3.695477 4.783393 4.745998 6.517531 4.057111 4.481629 4.278038 5.747720 5.430091 1.525934 5.920738 0.000000 4.891757 3.900090 2.399206 4.492237 4.877543 6.495338 4.945851 6.614299 5.904535 7.001843 5.339182 7.588826 8.556990 6.384718 1.509903 7.321463 0.000000 4.220417 4.883283 6.435613 4.671102 5.031465 6.011122 6.248440 7.951816 5.084597 5.458767 5.685583 6.912227 6.452812 2.519205 7.209271 1.530995 8.631356 0.000000 4.343352 4.341992 4.201272 5.771974 3.565789 2.990415 1.302634 1.168690 4.691728 4.385081 2.339657 3.033303 3.471468 5.708329 5.248650 5.610596 5.798346 7.082475 0.000000 5.041261 3.184188 3.799008 3.184264 2.116287 2.923738 4.105123 6.313522 1.091808 2.188781 2.954305 4.270275 5.294522 5.382650 5.124614 5.046224 5.657622 6.031011 5.211240 0.000000 4.320730 2.934808 4.195309 2.662337 2.129255 3.232335 4.352852 6.606244 1.087202 2.194027 3.188488 4.580375 5.122464 4.098587 5.452603 3.522386 6.378482 4.318922 5.491030 1.778245 0.000000 5.194081 4.392111 5.487398 4.749695 2.926437 2.111496 4.109359 5.682949 2.191153 1.094259 2.914198 2.859577 3.059312 5.075724 6.904956 3.986348 7.777503 4.782090 4.794320 3.045931 2.393129 0.000000 6.155971 4.836183 5.555979 5.153914 3.226530 2.112388 4.415547 5.965396 2.191683 1.089923 3.164347 2.813077 3.719636 6.351129 7.009330 5.498914 7.567575 6.365361 5.086609 2.388057 2.834175 1.779401 0.000000 6.040333 5.468226 5.583437 6.604927 4.018696 2.086725 2.880949 2.796648 4.396963 3.410598 2.716989 1.088979 2.170502 6.972002 6.904767 6.394117 7.307242 7.668754 2.481508 4.791022 5.318303 3.867744 3.654781 0.000000 6.760516 5.921179 6.326600 6.747377 4.256802 2.057564 4.047033 4.497966 4.020442 2.660331 3.308185 1.092096 2.167266 7.318503 7.760965 6.469424 8.212623 7.521725 4.036180 4.362500 4.843447 3.021301 2.484374 1.751225 0.000000 5.269821 5.469096 6.102230 6.558435 4.254066 2.795587 3.273004 3.180209 4.727039 3.724231 3.162433 2.174511 1.092529 5.773573 7.358479 4.943420 8.195848 6.053504 2.922747 5.570281 5.250368 3.480032 4.391407 2.527765 3.078574 0.000000 6.952031 6.864193 7.407522 7.871827 5.419525 3.428035 4.547868 4.046167 5.559620 4.225160 4.277211 2.154513 1.093482 7.408828 8.738847 6.445273 9.407223 7.411021 4.040461 6.242066 6.167711 4.016932 4.487862 2.493855 2.492656 1.769537 0.000000 6.096359 5.930797 6.799524 6.706720 4.485330 2.775658 4.349696 4.764941 4.376386 3.044366 3.691784 2.177298 1.093103 6.198063 8.179514 5.047637 9.023953 5.869554 4.339111 5.202365 4.764927 2.494598 3.465185 3.081870 2.523228 1.775698 1.770691 0.000000 2.358881 3.967805 5.146359 4.167366 4.839755 6.306972 5.443933 7.062210 5.616063 6.290155 5.430121 7.281852 7.000528 1.093141 5.481587 2.172248 6.987071 2.783886 6.250063 6.464581 5.174267 5.984741 7.347735 7.697265 8.147074 6.280706 7.971713 6.836915 0.000000 2.425851 3.026035 4.372654 2.676346 4.073021 5.902025 5.363224 7.435990 4.605845 5.605615 5.054717 7.121436 7.143605 1.090634 4.773220 2.181281 6.236324 2.787268 6.436571 5.294961 4.010744 5.448939 6.573136 7.611014 7.847124 6.634505 8.204492 6.912317 1.767677 0.000000 3.584938 2.805096 2.097659 2.973086 4.327487 6.396369 5.027509 7.087186 5.295632 6.599771 5.189731 7.679752 8.404209 4.698506 1.092346 5.824194 2.166389 6.956978 6.115957 5.271863 5.413202 7.153639 7.330043 7.669347 8.366320 7.966891 9.386707 8.650797 5.267175 4.341012 0.000000 3.142800 3.090571 2.080292 3.958074 4.396257 6.142176 4.218064 5.856371 5.697649 6.715873 4.816333 7.209947 7.827854 4.759248 1.091738 5.882215 2.166934 7.201055 5.053091 5.854261 6.006902 7.242720 7.532183 7.014905 8.039607 7.238920 8.719053 8.250668 5.153599 4.795213 1.781846 0.000000 3.060708 3.081675 4.637714 3.155853 2.895189 3.984481 4.331926 6.302281 3.016636 3.494072 3.607898 5.070520 4.957115 2.156970 5.676508 1.094025 6.974104 2.157928 5.305550 4.012899 2.448521 3.063250 4.480731 5.785472 5.691194 4.654869 6.018866 4.541012 3.071254 2.525753 5.613060 5.817231 0.000000 3.000599 4.002573 5.363774 4.480998 3.900199 4.571192 4.433232 5.862375 4.409494 4.519941 4.121103 5.305327 4.766513 2.153919 6.271167 1.094554 7.640144 2.167270 5.082156 5.463429 4.086291 3.952073 5.563336 5.907944 6.109902 4.153492 5.715608 4.446298 2.507793 3.074636 6.342376 6.103532 1.758779 0.000000 4.518052 5.558629 7.039140 5.424883 5.862405 6.843516 6.830653 8.358845 6.074966 6.426079 6.433472 7.665800 7.080341 2.782807 7.673867 2.181048 9.145700 1.094772 7.573287 7.033300 5.358145 5.737623 7.367097 8.364016 8.346189 6.560082 7.987023 6.543171 2.600182 3.143745 7.408088 7.530862 3.076252 2.530252 0.000000 5.019870 5.513285 7.081228 5.335717 5.342823 5.955283 6.554202 8.130915 5.180879 5.291163 5.872640 6.714845 6.131620 3.474048 7.993710 2.174395 9.365715 1.093951 7.305629 6.154863 4.420778 4.452101 6.107147 7.567758 7.224089 5.855104 7.025661 5.403486 3.786038 3.792732 7.805274 8.027750 2.495542 2.505718 1.768700 0.000000 4.549959 4.923384 6.488688 4.379675 5.234124 6.455012 6.754154 8.664250 5.139878 5.739349 6.105401 7.495547 7.203688 2.781300 7.182534 2.179489 8.582494 1.094690 7.715147 5.961636 4.229965 5.156719 6.576026 8.267709 8.034687 6.883028 8.201124 6.602840 3.148554 2.603362 6.780816 7.288847 2.516536 3.081976 1.770263 1.768870 0.000000 5.137442 4.238860 2.642891 5.094771 4.927533 6.228954 4.542569 5.907590 6.032564 6.935884 5.104301 7.164414 8.169992 6.786191 2.154577 7.614179 1.092882 9.014211 5.207299 5.807382 6.657532 7.753112 7.469633 6.743462 7.798165 7.811723 8.935974 8.750955 7.380844 6.795440 3.072819 2.508191 7.250818 7.791066 9.531497 9.685420 9.080693 0.000000 5.511491 4.765229 3.354749 5.244204 5.890877 7.557560 5.897798 7.429774 6.930057 8.062827 6.368832 8.637074 9.561010 6.975659 2.136313 8.051674 1.093962 9.312665 6.685757 6.691169 7.335639 8.808093 8.647216 8.328008 9.286301 9.143524 10.404924 10.036623 7.465405 6.774048 2.507587 2.499721 7.797534 8.391097 9.747225 10.115842 9.227121 1.774086 0.000000 5.422530 4.044667 2.666717 4.382282 4.879759 6.494743 5.313652 7.138437 5.669628 6.839101 5.471494 7.651695 8.736739 6.747306 2.155853 7.575945 1.092769 8.826387 6.253915 5.236803 6.140742 7.684260 7.282639 7.436110 8.150530 8.501982 9.601552 9.142334 7.462059 6.486004 2.501899 3.073950 7.096820 7.986175 9.439031 9.509241 8.683880 1.779382 1.775410 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:1.5621,.7155,-1.468;1.4261,-.0633,.4816;1.8296,-1.6025,.3364;2.1742,.7367,1.497;-.1952,-.1666,.9665;-2.3955,-.4999,.9304;-.9945,-1.4319,-.8123;-2.5346,-2.4484,-2.4492;-.6795,.4288,2.2355;-2.1909,.4898,1.9988;-1.2442,-.7538,.2818;-3.7472,-.8033,.454;-4.3015,.2527,-.5007;1.6325,2.5292,-1.0726;3.1598,-2.0307,-.1209;.302,3.1298,-.6282;3.3666,-3.4444,.3673;.4319,4.637,-.3929;-1.8658,-1.9467,-1.6326;-.4216,-.2265,3.0698;-.2392,1.4096,2.3975;-2.5145,1.4783,1.6589;-2.7616,.2127,2.885;-3.7398,-1.7866,-.0139;-4.3745,-.8817,1.3445;-3.6927,.3233,-1.4052;-5.318,-.0212,-.7962;-4.3382,1.2366,-.0259;1.9686,2.9743,-2.0127;2.4151,2.6795,-.328;3.9112,-1.3492,.2843;3.1697,-1.9729,-1.2111;-.0328,2.6446,.2934;-.4599,2.931,-1.3886;.7428,5.1556,-1.3055;-.5238,5.0636,-.0745;1.1712,4.8525,.3852;2.5918,-4.1069,-.0266;4.3396,-3.806,.0217;3.3482,-3.4852,1.4592; 0.3368406 0.2674728 0.2018196 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= 1.08D-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= 572 572 572 572 572 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1541.23399311966 -1541.23399312 1 1.536644824619e+03 -7.433244939057e+03 2.451859345569e+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= 9.8629, EpsInf= 2.0435) 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= 1.83D+02 4.31D+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= 3.13D+01 7.76D-01. 120 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 6.04D-01 8.39D-02. 120 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 2.64D-03 4.97D-03. 120 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 6.74D-06 1.59D-04. 96 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 9.56D-09 5.99D-06. 26 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.20D-11 3.14D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.55D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 725 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.404 6.736 275.969 9.502 27.831 279.724 290.927 13.677 286.926 14.981 34.217 319.552 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26256.200S 2024-09-20T13:57:22.000 -88.85884 -77.19178 -19.16298 -19.10216 -14.36587 -14.36250 -14.32659 -14.28890 -10.31845 -10.23348 -10.23076 -10.22317 -10.22029 -10.21282 -10.20497 -10.17122 -10.16147 -10.16129 -10.15722 -7.94569 -6.67398 -5.90925 -5.90573 -5.89979 -4.83616 -4.83555 -4.83464 -1.07595 -1.04302 -0.99307 -0.94958 -0.92338 -0.88165 -0.81510 -0.78613 -0.76914 -0.76426 -0.74861 -0.68593 -0.67028 -0.65368 -0.63984 -0.63443 -0.60097 -0.58474 -0.55219 -0.52517 -0.50879 -0.49453 -0.48835 -0.48029 -0.46671 -0.46244 -0.44674 -0.43655 -0.43230 -0.42939 -0.41836 -0.41679 -0.40728 -0.40195 -0.39367 -0.39005 -0.38713 -0.38375 -0.37851 -0.37386 -0.36509 -0.35753 -0.35610 -0.35330 -0.35081 -0.33943 -0.33688 -0.32801 -0.31502 -0.30494 -0.27826 -0.26935 -0.25629 -0.24596 -0.02552 -0.00891 0.00194 0.00589 0.01427 0.01945 0.02271 0.02826 0.02976 0.03025 0.03565 0.03977 0.04452 0.04626 0.05365 0.05562 0.05869 0.06152 0.06161 0.06571 0.06885 0.07543 0.07707 0.07969 0.08095 0.08490 0.08887 0.09049 0.09533 0.09889 0.10019 0.10344 0.10639 0.11113 0.11561 0.11659 0.11939 0.12280 0.12587 0.12783 0.13216 0.13363 0.13695 0.14097 0.14351 0.14893 0.15171 0.15330 0.15549 0.16056 0.16822 0.16930 0.17025 0.17771 0.17888 0.18197 0.18402 0.18794 0.18952 0.19148 0.19326 0.19636 0.19800 0.20808 0.21035 0.21259 0.21491 0.22105 0.22106 0.22364 0.22740 0.23185 0.23373 0.23527 0.23969 0.24121 0.24845 0.24905 0.25348 0.25446 0.25871 0.26130 0.26605 0.26925 0.27053 0.27545 0.27898 0.28152 0.28739 0.29136 0.29373 0.29798 0.30171 0.30805 0.31435 0.31526 0.32124 0.32322 0.32678 0.33249 0.33637 0.34008 0.34339 0.34903 0.35005 0.35263 0.35990 0.36464 0.37016 0.37418 0.38055 0.38417 0.39049 0.39582 0.40034 0.40710 0.41373 0.41965 0.42589 0.43994 0.44168 0.44234 0.45524 0.45576 0.46087 0.46797 0.48066 0.49297 0.49839 0.51486 0.51811 0.52853 0.53448 0.54099 0.54417 0.55092 0.55446 0.56406 0.56787 0.57294 0.57759 0.59302 0.59825 0.60924 0.62184 0.62326 0.63027 0.63210 0.63685 0.64696 0.65268 0.65779 0.66681 0.66976 0.67551 0.68077 0.68436 0.68866 0.68986 0.69641 0.69812 0.70666 0.70777 0.71204 0.72493 0.73467 0.73526 0.74003 0.74526 0.74760 0.75530 0.75655 0.76467 0.77053 0.77348 0.78541 0.78724 0.79145 0.79956 0.81416 0.81957 0.82217 0.83275 0.84675 0.85721 0.86712 0.88488 0.89058 0.90437 0.90844 0.91995 0.92894 0.93616 0.94639 0.95861 0.97050 0.97592 0.97802 0.98525 0.99982 1.00369 1.00767 1.03045 1.03728 1.03867 1.04212 1.06987 1.07731 1.08367 1.09384 1.10409 1.10714 1.12244 1.12782 1.14191 1.14998 1.15471 1.18766 1.20208 1.21084 1.21782 1.23105 1.24202 1.24502 1.25759 1.26916 1.27433 1.28529 1.29718 1.31513 1.31980 1.32722 1.33624 1.36392 1.36947 1.37789 1.41061 1.41764 1.44935 1.45174 1.46653 1.46779 1.47025 1.49240 1.49944 1.51127 1.52141 1.53529 1.54484 1.54952 1.55379 1.55538 1.56254 1.56899 1.57095 1.57967 1.58232 1.58878 1.59350 1.59748 1.61103 1.61858 1.62078 1.62468 1.63689 1.64986 1.65090 1.66209 1.66387 1.66572 1.67435 1.67919 1.68307 1.70917 1.71306 1.73427 1.74005 1.74329 1.74646 1.75033 1.75304 1.76083 1.76694 1.77376 1.78201 1.80070 1.80351 1.81133 1.81413 1.82901 1.83608 1.85693 1.86317 1.87699 1.88821 1.88989 1.91642 1.93836 1.94554 1.97736 1.98587 2.00073 2.00808 2.02206 2.03058 2.05057 2.06011 2.06930 2.07963 2.08469 2.09781 2.10771 2.10943 2.11667 2.13988 2.14678 2.16372 2.17196 2.17477 2.18816 2.19677 2.21039 2.21733 2.23284 2.25362 2.27318 2.29327 2.30150 2.32547 2.33518 2.33672 2.34693 2.36342 2.37274 2.38345 2.46113 2.46335 2.46977 2.47957 2.48902 2.49177 2.49770 2.50491 2.50798 2.51678 2.53249 2.53710 2.54247 2.55677 2.55966 2.57299 2.57503 2.58039 2.58419 2.60034 2.61027 2.62015 2.62352 2.63895 2.64027 2.64963 2.65790 2.66846 2.67773 2.68748 2.69167 2.70391 2.71075 2.72476 2.73626 2.75395 2.76709 2.79379 2.80041 2.80477 2.81759 2.82620 2.84435 2.85900 2.86536 2.86976 2.88350 2.88949 2.89917 2.90229 2.91119 2.91719 2.94391 2.94615 2.95416 2.95852 2.97991 2.98434 3.00588 3.01265 3.02246 3.04955 3.07051 3.09203 3.09868 3.11101 3.19785 3.21576 3.22935 3.26543 3.29859 3.32838 3.36694 3.37640 3.45280 3.54133 3.56309 3.58233 3.60873 3.63908 3.73371 3.74683 3.77471 3.81198 3.81302 3.81686 3.81992 3.82597 3.82609 3.83161 3.84751 3.84929 3.90523 3.97545 3.98713 4.02254 4.03659 4.06586 4.06828 4.14090 4.19987 4.22885 4.24589 4.25217 4.35997 4.53377 4.63360 4.71267 4.92468 5.04925 5.09382 5.11424 5.12192 5.16178 5.21088 5.26539 5.48777 7.31444 7.99218 14.01806 14.04779 14.12372 17.38638 17.48035 17.51565 23.84393 23.85143 23.85202 23.86567 23.89147 23.90270 23.92624 23.97611 23.98117 23.99187 24.46132 35.47254 35.62706 35.69336 35.94241 49.91175 49.96007 163.44385 189.18884 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 0.253005 0.165461 -0.115675 -0.244756 -0.180766 0.014275 -0.008271 -0.500721 -0.157947 -0.324730 -0.129374 -0.225308 -0.412854 -0.802764 -0.122165 0.016796 -0.530194 -0.644953 0.074285 0.217862 0.216712 0.203271 0.198497 0.188266 0.181062 0.170017 0.167456 0.151511 0.219038 0.255270 0.212535 0.203771 0.165420 0.171402 0.151183 0.153924 0.155087 0.165335 0.167883 0.161154 -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 0.253005 0.165461 -0.115675 -0.244756 -0.180766 0.014275 -0.008271 -0.500721 0.276628 0.077037 -0.129374 0.144019 0.076131 -0.328456 0.294141 0.353618 -0.035822 -0.184759 0.074285 0.00000 -3.81024296e-01 2.27788884e+00 2.53748007e+00 2.81403585e+02 6.73615134e+00 2.75968564e+02 9.50219195e+00 2.78306040e+01 2.79723747e+02 -12.3757 -8.1438 -0.0017 -0.0014 -0.0005 13.2123 22.8727 25.4225 29.0523 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 22.6741 25.1653 28.6342 43.2051 51.5398 63.3567 67.4180 84.4031 90.1917 97.2779 124.1909 136.4599 156.1688 169.6727 187.1906 197.9036 210.9366 236.6451 246.0259 254.4798 262.9707 268.9773 290.5948 300.7054 340.0640 368.2533 370.6905 402.2168 418.7382 494.2889 525.1305 539.3245 567.2854 587.9450 651.6730 690.5613 714.2470 742.7739 749.2061 766.9374 802.6674 830.5016 837.0283 869.0993 908.3069 936.6607 956.7808 990.7776 1001.4752 1012.0931 1037.5835 1039.5153 1080.5600 1090.6781 1101.0030 1112.0874 1119.7061 1120.2311 1169.6018 1181.6997 1192.8177 1224.6578 1240.3020 1253.6045 1260.7138 1283.1690 1284.0813 1308.8679 1311.0788 1325.2564 1356.8704 1369.1555 1385.6217 1397.0507 1407.3301 1408.3623 1411.1494 1422.0853 1456.7617 1468.9073 1474.6804 1479.2965 1479.7843 1483.3440 1483.4245 1484.0271 1496.9475 1505.5741 1506.9804 1515.6821 1520.6432 1650.3151 2258.9325 3017.0881 3032.1730 3032.2756 3034.6210 3039.4659 3055.1123 3057.8413 3065.1114 3066.2101 3069.7560 3084.4189 3085.9012 3096.1051 3098.4109 3101.8777 3104.1417 3111.7761 3119.6894 3119.8513 3130.8980 3145.3844 3.5169 3.6363 3.4693 2.7684 4.5713 3.5926 3.2922 3.6277 4.6267 1.8281 5.2009 3.1225 3.0097 2.4918 3.3176 1.9989 1.9225 5.0292 1.4925 1.7915 2.0868 2.2885 8.6800 5.6084 2.6157 7.9127 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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:1.9739,1.0902,.1659;1.0843,-.4134,-1.0062;.6413,.3254,-2.3519;1.9325,-1.6337,-1.155;-.4084,-.8731,-.3468;-2.404,-.7824,.6345;-1.3982,1.2288,-.2667;-2.9,3.0802,.3666;-.7392,-2.2884,-.0518;-1.9181,-2.142,.9141;-1.4577,-.0493,.0198;-3.5956,-.2696,1.3151;-3.3227,.1873,2.7471;2.907,.0303,1.373;1.6089,.9547,-3.2629;2.0319,-.6534,2.4196;.9483,1.0545,-4.617;2.8843,-1.4458,3.4143;-2.2363,2.1555,.1019;-1.0258,-2.7978,-.974;.1093,-2.8007,.3948;-1.6052,-2.2189,1.9598;-2.705,-2.8713,.7225;-4.0157,.5403,.7207;-4.3263,-1.0812,1.3046;-2.6088,1.0141,2.7666;-4.2547,.5325,3.203;-2.928,-.6302,3.356;3.5971,.7373,1.8408;3.4949,-.6893,.802;2.5132,.343,-3.2986;1.8536,1.9385,-2.8578;1.3254,-1.3278,1.9268;1.4388,.1,2.9474;3.5867,-.7933,3.9427;2.2533,-1.9343,4.1626;3.4641,-2.2227,2.9057;.0324,1.6478,-4.5577;1.6327,1.5437,-5.3163;.7051,.0623,-5.0049; 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=n-Octanol) 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:1.9739,1.0902,.1659;1.0843,-.4134,-1.0062;.6413,.3254,-2.3519;1.9325,-1.6337,-1.155;-.4084,-.8731,-.3468;-2.404,-.7824,.6345;-1.3982,1.2288,-.2667;-2.9,3.0802,.3666;-.7392,-2.2884,-.0518;-1.9181,-2.142,.9141;-1.4577,-.0493,.0198;-3.5956,-.2696,1.3151;-3.3227,.1873,2.7471;2.907,.0303,1.373;1.6089,.9547,-3.2629;2.0319,-.6534,2.4196;.9483,1.0545,-4.617;2.8843,-1.4458,3.4143;-2.2363,2.1555,.1019;-1.0258,-2.7978,-.974;.1093,-2.8007,.3948;-1.6052,-2.2189,1.9598;-2.705,-2.8713,.7225;-4.0157,.5403,.7207;-4.3263,-1.0812,1.3046;-2.6088,1.0141,2.7666;-4.2547,.5325,3.203;-2.928,-.6302,3.356;3.5971,.7373,1.8408;3.4949,-.6893,.802;2.5132,.343,-3.2986;1.8536,1.9385,-2.8578;1.3254,-1.3278,1.9268;1.4388,.1,2.9474;3.5867,-.7933,3.9427;2.2533,-1.9343,4.1626;3.4641,-2.2227,2.9057;.0324,1.6478,-4.5577;1.6327,1.5437,-5.3163;.7051,.0623,-5.0049; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Imicyafos CONF533 octanol 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 1903.5548102969 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 -0.0451614407 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.103832 0.000000 2.949642 1.597808 0.000000 3.027548 1.493546 2.633963 0.000000 3.129416 1.695388 2.561025 2.590614 0.000000 4.784607 3.872501 4.406780 4.767813 2.225673 0.000000 3.402635 3.067011 3.053540 4.480672 2.324712 2.422466 0.000000 5.268365 5.473987 5.245995 6.920189 4.727180 3.903509 2.466622 0.000000 4.338606 2.784218 3.745465 2.963753 1.483029 2.347432 3.584805 5.802225 0.000000 5.114141 3.961030 4.827547 4.400694 2.340704 1.470678 3.609218 5.341857 1.530981 0.000000 3.618886 2.765348 3.189280 3.922219 1.383532 1.345575 1.311186 3.463328 2.352575 2.321807 0.000000 5.847200 5.225988 5.634990 6.206613 3.644818 1.464972 3.094494 3.550377 3.755349 2.545730 2.509381 0.000000 5.960849 5.819735 6.460036 6.794014 4.380604 2.499445 3.724364 3.770191 4.542737 3.279978 3.312405 1.527619 0.000000 1.857660 3.029757 4.369791 3.179453 3.842614 5.423320 4.760222 6.635945 4.549830 5.311347 4.570360 6.509763 6.381342 0.000000 3.450866 2.690602 1.470355 3.353741 3.989190 5.857447 4.253811 6.166111 5.132465 6.282947 4.603039 7.038732 7.812066 4.902117 0.000000 2.849960 3.562517 5.065466 3.707873 3.695477 4.783393 4.745998 6.517531 4.057111 4.481629 4.278038 5.747720 5.430091 1.525934 5.920738 0.000000 4.891757 3.900090 2.399206 4.492237 4.877543 6.495338 4.945851 6.614299 5.904535 7.001843 5.339182 7.588826 8.556990 6.384718 1.509903 7.321463 0.000000 4.220417 4.883283 6.435613 4.671102 5.031465 6.011122 6.248440 7.951816 5.084597 5.458767 5.685583 6.912227 6.452812 2.519205 7.209271 1.530995 8.631356 0.000000 4.343352 4.341992 4.201272 5.771974 3.565789 2.990415 1.302634 1.168690 4.691728 4.385081 2.339657 3.033303 3.471468 5.708329 5.248650 5.610596 5.798346 7.082475 0.000000 5.041261 3.184188 3.799008 3.184264 2.116287 2.923738 4.105123 6.313522 1.091808 2.188781 2.954305 4.270275 5.294522 5.382650 5.124614 5.046224 5.657622 6.031011 5.211240 0.000000 4.320730 2.934808 4.195309 2.662337 2.129255 3.232335 4.352852 6.606244 1.087202 2.194027 3.188488 4.580375 5.122464 4.098587 5.452603 3.522386 6.378482 4.318922 5.491030 1.778245 0.000000 5.194081 4.392111 5.487398 4.749695 2.926437 2.111496 4.109359 5.682949 2.191153 1.094259 2.914198 2.859577 3.059312 5.075724 6.904956 3.986348 7.777503 4.782090 4.794320 3.045931 2.393129 0.000000 6.155971 4.836183 5.555979 5.153914 3.226530 2.112388 4.415547 5.965396 2.191683 1.089923 3.164347 2.813077 3.719636 6.351129 7.009330 5.498914 7.567575 6.365361 5.086609 2.388057 2.834175 1.779401 0.000000 6.040333 5.468226 5.583437 6.604927 4.018696 2.086725 2.880949 2.796648 4.396963 3.410598 2.716989 1.088979 2.170502 6.972002 6.904767 6.394117 7.307242 7.668754 2.481508 4.791022 5.318303 3.867744 3.654781 0.000000 6.760516 5.921179 6.326600 6.747377 4.256802 2.057564 4.047033 4.497966 4.020442 2.660331 3.308185 1.092096 2.167266 7.318503 7.760965 6.469424 8.212623 7.521725 4.036180 4.362500 4.843447 3.021301 2.484374 1.751225 0.000000 5.269821 5.469096 6.102230 6.558435 4.254066 2.795587 3.273004 3.180209 4.727039 3.724231 3.162433 2.174511 1.092529 5.773573 7.358479 4.943420 8.195848 6.053504 2.922747 5.570281 5.250368 3.480032 4.391407 2.527765 3.078574 0.000000 6.952031 6.864193 7.407522 7.871827 5.419525 3.428035 4.547868 4.046167 5.559620 4.225160 4.277211 2.154513 1.093482 7.408828 8.738847 6.445273 9.407223 7.411021 4.040461 6.242066 6.167711 4.016932 4.487862 2.493855 2.492656 1.769537 0.000000 6.096359 5.930797 6.799524 6.706720 4.485330 2.775658 4.349696 4.764941 4.376386 3.044366 3.691784 2.177298 1.093103 6.198063 8.179514 5.047637 9.023953 5.869554 4.339111 5.202365 4.764927 2.494598 3.465185 3.081870 2.523228 1.775698 1.770691 0.000000 2.358881 3.967805 5.146359 4.167366 4.839755 6.306972 5.443933 7.062210 5.616063 6.290155 5.430121 7.281852 7.000528 1.093141 5.481587 2.172248 6.987071 2.783886 6.250063 6.464581 5.174267 5.984741 7.347735 7.697265 8.147074 6.280706 7.971713 6.836915 0.000000 2.425851 3.026035 4.372654 2.676346 4.073021 5.902025 5.363224 7.435990 4.605845 5.605615 5.054717 7.121436 7.143605 1.090634 4.773220 2.181281 6.236324 2.787268 6.436571 5.294961 4.010744 5.448939 6.573136 7.611014 7.847124 6.634505 8.204492 6.912317 1.767677 0.000000 3.584938 2.805096 2.097659 2.973086 4.327487 6.396369 5.027509 7.087186 5.295632 6.599771 5.189731 7.679752 8.404209 4.698506 1.092346 5.824194 2.166389 6.956978 6.115957 5.271863 5.413202 7.153639 7.330043 7.669347 8.366320 7.966891 9.386707 8.650797 5.267175 4.341012 0.000000 3.142800 3.090571 2.080292 3.958074 4.396257 6.142176 4.218064 5.856371 5.697649 6.715873 4.816333 7.209947 7.827854 4.759248 1.091738 5.882215 2.166934 7.201055 5.053091 5.854261 6.006902 7.242720 7.532183 7.014905 8.039607 7.238920 8.719053 8.250668 5.153599 4.795213 1.781846 0.000000 3.060708 3.081675 4.637714 3.155853 2.895189 3.984481 4.331926 6.302281 3.016636 3.494072 3.607898 5.070520 4.957115 2.156970 5.676508 1.094025 6.974104 2.157928 5.305550 4.012899 2.448521 3.063250 4.480731 5.785472 5.691194 4.654869 6.018866 4.541012 3.071254 2.525753 5.613060 5.817231 0.000000 3.000599 4.002573 5.363774 4.480998 3.900199 4.571192 4.433232 5.862375 4.409494 4.519941 4.121103 5.305327 4.766513 2.153919 6.271167 1.094554 7.640144 2.167270 5.082156 5.463429 4.086291 3.952073 5.563336 5.907944 6.109902 4.153492 5.715608 4.446298 2.507793 3.074636 6.342376 6.103532 1.758779 0.000000 4.518052 5.558629 7.039140 5.424883 5.862405 6.843516 6.830653 8.358845 6.074966 6.426079 6.433472 7.665800 7.080341 2.782807 7.673867 2.181048 9.145700 1.094772 7.573287 7.033300 5.358145 5.737623 7.367097 8.364016 8.346189 6.560082 7.987023 6.543171 2.600182 3.143745 7.408088 7.530862 3.076252 2.530252 0.000000 5.019870 5.513285 7.081228 5.335717 5.342823 5.955283 6.554202 8.130915 5.180879 5.291163 5.872640 6.714845 6.131620 3.474048 7.993710 2.174395 9.365715 1.093951 7.305629 6.154863 4.420778 4.452101 6.107147 7.567758 7.224089 5.855104 7.025661 5.403486 3.786038 3.792732 7.805274 8.027750 2.495542 2.505718 1.768700 0.000000 4.549959 4.923384 6.488688 4.379675 5.234124 6.455012 6.754154 8.664250 5.139878 5.739349 6.105401 7.495547 7.203688 2.781300 7.182534 2.179489 8.582494 1.094690 7.715147 5.961636 4.229965 5.156719 6.576026 8.267709 8.034687 6.883028 8.201124 6.602840 3.148554 2.603362 6.780816 7.288847 2.516536 3.081976 1.770263 1.768870 0.000000 5.137442 4.238860 2.642891 5.094771 4.927533 6.228954 4.542569 5.907590 6.032564 6.935884 5.104301 7.164414 8.169992 6.786191 2.154577 7.614179 1.092882 9.014211 5.207299 5.807382 6.657532 7.753112 7.469633 6.743462 7.798165 7.811723 8.935974 8.750955 7.380844 6.795440 3.072819 2.508191 7.250818 7.791066 9.531497 9.685420 9.080693 0.000000 5.511491 4.765229 3.354749 5.244204 5.890877 7.557560 5.897798 7.429774 6.930057 8.062827 6.368832 8.637074 9.561010 6.975659 2.136313 8.051674 1.093962 9.312665 6.685757 6.691169 7.335639 8.808093 8.647216 8.328008 9.286301 9.143524 10.404924 10.036623 7.465405 6.774048 2.507587 2.499721 7.797534 8.391097 9.747225 10.115842 9.227121 1.774086 0.000000 5.422530 4.044667 2.666717 4.382282 4.879759 6.494743 5.313652 7.138437 5.669628 6.839101 5.471494 7.651695 8.736739 6.747306 2.155853 7.575945 1.092769 8.826387 6.253915 5.236803 6.140742 7.684260 7.282639 7.436110 8.150530 8.501982 9.601552 9.142334 7.462059 6.486004 2.501899 3.073950 7.096820 7.986175 9.439031 9.509241 8.683880 1.779382 1.775410 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:1.5621,.7155,-1.468;1.4261,-.0633,.4816;1.8296,-1.6025,.3364;2.1742,.7367,1.497;-.1952,-.1666,.9665;-2.3955,-.4999,.9304;-.9945,-1.4319,-.8123;-2.5346,-2.4484,-2.4492;-.6795,.4288,2.2355;-2.1909,.4898,1.9988;-1.2442,-.7538,.2818;-3.7472,-.8033,.454;-4.3015,.2527,-.5007;1.6325,2.5292,-1.0726;3.1598,-2.0307,-.1209;.302,3.1298,-.6282;3.3666,-3.4444,.3673;.4319,4.637,-.3929;-1.8658,-1.9467,-1.6326;-.4216,-.2265,3.0698;-.2392,1.4096,2.3975;-2.5145,1.4783,1.6589;-2.7616,.2127,2.885;-3.7398,-1.7866,-.0139;-4.3745,-.8817,1.3445;-3.6927,.3233,-1.4052;-5.318,-.0212,-.7962;-4.3382,1.2366,-.0259;1.9686,2.9743,-2.0127;2.4151,2.6795,-.328;3.9112,-1.3492,.2843;3.1697,-1.9729,-1.2111;-.0328,2.6446,.2934;-.4599,2.931,-1.3886;.7428,5.1556,-1.3055;-.5238,5.0636,-.0745;1.1712,4.8525,.3852;2.5918,-4.1069,-.0266;4.3396,-3.806,.0217;3.3482,-3.4852,1.4592; 0.3368406 0.2674728 0.2018196 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= 1.08D-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= 572 572 572 572 572 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1541.23399311970 -1541.23399312 1 1.536644822432e+03 -7.433244935299e+03 2.451859343998e+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. PT263.400S 2024-09-20T13:57:56.000 -88.85884 -77.19178 -19.16298 -19.10215 -14.36587 -14.36250 -14.32659 -14.28890 -10.31845 -10.23348 -10.23076 -10.22317 -10.22029 -10.21282 -10.20497 -10.17122 -10.16147 -10.16129 -10.15722 -7.94569 -6.67398 -5.90925 -5.90573 -5.89979 -4.83616 -4.83555 -4.83464 -1.07595 -1.04302 -0.99307 -0.94958 -0.92338 -0.88165 -0.81510 -0.78613 -0.76914 -0.76426 -0.74861 -0.68593 -0.67028 -0.65368 -0.63984 -0.63443 -0.60097 -0.58474 -0.55219 -0.52517 -0.50879 -0.49453 -0.48835 -0.48029 -0.46671 -0.46244 -0.44674 -0.43655 -0.43230 -0.42939 -0.41836 -0.41679 -0.40728 -0.40195 -0.39367 -0.39005 -0.38713 -0.38375 -0.37851 -0.37386 -0.36509 -0.35753 -0.35610 -0.35329 -0.35081 -0.33943 -0.33688 -0.32801 -0.31502 -0.30494 -0.27826 -0.26935 -0.25629 -0.24596 -0.02552 -0.00891 0.00194 0.00589 0.01427 0.01945 0.02271 0.02826 0.02976 0.03025 0.03565 0.03977 0.04452 0.04626 0.05365 0.05562 0.05869 0.06152 0.06161 0.06571 0.06885 0.07543 0.07707 0.07969 0.08095 0.08490 0.08887 0.09049 0.09533 0.09889 0.10019 0.10344 0.10639 0.11113 0.11561 0.11659 0.11939 0.12280 0.12587 0.12783 0.13216 0.13363 0.13695 0.14097 0.14351 0.14893 0.15171 0.15330 0.15549 0.16056 0.16822 0.16930 0.17025 0.17771 0.17888 0.18197 0.18402 0.18794 0.18952 0.19148 0.19326 0.19636 0.19800 0.20808 0.21035 0.21259 0.21491 0.22105 0.22106 0.22364 0.22740 0.23185 0.23373 0.23527 0.23969 0.24121 0.24845 0.24905 0.25348 0.25446 0.25871 0.26130 0.26605 0.26925 0.27053 0.27545 0.27898 0.28152 0.28739 0.29136 0.29373 0.29798 0.30171 0.30805 0.31435 0.31526 0.32124 0.32322 0.32678 0.33249 0.33637 0.34008 0.34339 0.34903 0.35005 0.35263 0.35990 0.36464 0.37016 0.37418 0.38055 0.38417 0.39049 0.39582 0.40034 0.40710 0.41373 0.41965 0.42589 0.43994 0.44168 0.44234 0.45524 0.45576 0.46087 0.46797 0.48066 0.49297 0.49839 0.51486 0.51811 0.52853 0.53448 0.54099 0.54417 0.55092 0.55446 0.56406 0.56787 0.57294 0.57759 0.59302 0.59825 0.60924 0.62184 0.62326 0.63027 0.63210 0.63685 0.64696 0.65268 0.65779 0.66681 0.66976 0.67551 0.68077 0.68436 0.68866 0.68986 0.69641 0.69812 0.70666 0.70777 0.71204 0.72493 0.73467 0.73526 0.74003 0.74526 0.74760 0.75530 0.75655 0.76467 0.77053 0.77348 0.78541 0.78724 0.79145 0.79956 0.81416 0.81957 0.82217 0.83274 0.84675 0.85721 0.86712 0.88488 0.89058 0.90437 0.90844 0.91995 0.92894 0.93616 0.94639 0.95861 0.97050 0.97592 0.97802 0.98525 0.99982 1.00369 1.00767 1.03045 1.03728 1.03867 1.04212 1.06987 1.07731 1.08367 1.09384 1.10409 1.10714 1.12244 1.12782 1.14191 1.14998 1.15471 1.18766 1.20208 1.21084 1.21782 1.23105 1.24202 1.24502 1.25759 1.26916 1.27433 1.28529 1.29718 1.31513 1.31980 1.32722 1.33624 1.36392 1.36947 1.37789 1.41061 1.41764 1.44935 1.45174 1.46653 1.46779 1.47025 1.49240 1.49944 1.51127 1.52141 1.53529 1.54484 1.54952 1.55379 1.55538 1.56254 1.56899 1.57095 1.57967 1.58232 1.58878 1.59350 1.59748 1.61103 1.61858 1.62078 1.62468 1.63689 1.64986 1.65090 1.66209 1.66387 1.66572 1.67435 1.67919 1.68307 1.70917 1.71306 1.73427 1.74005 1.74329 1.74646 1.75033 1.75304 1.76083 1.76694 1.77376 1.78201 1.80070 1.80351 1.81133 1.81413 1.82901 1.83608 1.85693 1.86317 1.87699 1.88821 1.88989 1.91642 1.93836 1.94554 1.97736 1.98587 2.00073 2.00808 2.02206 2.03058 2.05057 2.06011 2.06930 2.07963 2.08469 2.09781 2.10771 2.10943 2.11667 2.13988 2.14678 2.16372 2.17196 2.17477 2.18816 2.19677 2.21039 2.21733 2.23284 2.25362 2.27318 2.29327 2.30150 2.32547 2.33518 2.33672 2.34693 2.36342 2.37274 2.38345 2.46113 2.46335 2.46977 2.47957 2.48902 2.49177 2.49770 2.50491 2.50798 2.51678 2.53249 2.53710 2.54247 2.55677 2.55966 2.57299 2.57503 2.58039 2.58419 2.60034 2.61027 2.62015 2.62352 2.63895 2.64027 2.64963 2.65790 2.66846 2.67773 2.68748 2.69167 2.70391 2.71075 2.72476 2.73626 2.75395 2.76709 2.79379 2.80041 2.80477 2.81759 2.82620 2.84435 2.85900 2.86536 2.86976 2.88350 2.88949 2.89917 2.90229 2.91119 2.91719 2.94391 2.94615 2.95416 2.95852 2.97991 2.98434 3.00588 3.01265 3.02246 3.04955 3.07051 3.09203 3.09868 3.11101 3.19785 3.21576 3.22935 3.26543 3.29859 3.32838 3.36694 3.37640 3.45280 3.54133 3.56309 3.58233 3.60873 3.63908 3.73371 3.74683 3.77471 3.81198 3.81302 3.81686 3.81992 3.82597 3.82609 3.83161 3.84751 3.84929 3.90523 3.97545 3.98713 4.02254 4.03659 4.06586 4.06827 4.14090 4.19987 4.22885 4.24589 4.25217 4.35997 4.53377 4.63360 4.71267 4.92468 5.04925 5.09382 5.11424 5.12192 5.16178 5.21088 5.26539 5.48777 7.31444 7.99218 14.01806 14.04779 14.12372 17.38638 17.48035 17.51565 23.84393 23.85143 23.85202 23.86567 23.89147 23.90270 23.92624 23.97611 23.98117 23.99187 24.46132 35.47254 35.62706 35.69336 35.94241 49.91175 49.96007 163.44385 189.18884 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 0.253006 0.165459 -0.115675 -0.244755 -0.180766 0.014274 -0.008271 -0.500722 -0.157947 -0.324730 -0.129374 -0.225308 -0.412854 -0.802764 -0.122165 0.016796 -0.530194 -0.644952 0.074286 0.217862 0.216712 0.203271 0.198497 0.188266 0.181062 0.170017 0.167456 0.151511 0.219038 0.255270 0.212535 0.203771 0.165420 0.171402 0.151183 0.153924 0.155087 0.165335 0.167883 0.161154 0.00000 -0.9685 5.7898 6.4496 8.7211 -120.0361 -132.0686 -141.7954 -21.2117 -30.3001 -17.9772 11.2639 -0.7686 -10.4953 -21.2117 -30.3001 -17.9772 2.5305 51.2126 74.6254 65.3060 -3.7203 44.9199 19.7744 45.0430 32.0206 28.1504 -3745.2661 -3185.7989 -1395.3282 -226.2468 -231.0406 -159.0051 -142.9597 -207.5109 -149.3394 -1202.3037 -1011.7035 -833.6249 -130.6297 -145.0437 -128.1113 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 ImicyafosCONF533 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.2339931 RMSD=7.698e-09 Dipole=0.3956768,-3.2290978,1.0904802 Quadrupole=1.3581583,-14.4738075,13.1156492,26.6338804,-1.764588,-9.8156366 PG=C01 [X(C11H21N4O2P1S1)] 0 1.9739463892 1.0902095707 0.1659272985 0 1.0843076134 -0.4133679641 -1.0062103999 0 0.6413285095 0.3254131113 -2.3519301382 0 1.9324892287 -1.633667678 -1.1549890326 0 -0.4084015746 -0.8731383414 -0.3468385429 0 -2.4040055018 -0.7823506496 0.6344572187 0 -1.3982287042 1.2287903724 -0.2666911274 0 -2.8999791174 3.0802463521 0.3666167471 0 -0.7392358291 -2.2883624365 -0.0517712824 0 -1.9180617974 -2.1419724704 0.9140666712 0 -1.4577322213 -0.0493333512 0.019782 0 -3.595607689 -0.2696162391 1.3151421476 0 -3.3226801368 0.1872906389 2.7470525677 0 2.9069860874 0.0302943215 1.3729561204 0 1.608853686 0.9546859364 -3.2628938198 0 2.0319392519 -0.6533581371 2.4195638994 0 0.9482976648 1.0545057784 -4.6169652562 0 2.8842917345 -1.4458433511 3.4142543667 0 -2.2362585801 2.1554688907 0.101858059 0 -1.025828526 -2.7977631427 -0.9739537144 0 0.1093032124 -2.8007297317 0.3948494134 0 -1.6051783069 -2.2189161589 1.9598132177 0 -2.7049881114 -2.8713332371 0.7224615611 0 -4.0156719193 0.540342626 0.7206772857 0 -4.3262989923 -1.0811899587 1.3045720204 0 -2.6088067214 1.0141042973 2.7666183278 0 -4.2546685862 0.5325063655 3.2030413718 0 -2.9280287802 -0.630244835 3.3559535516 0 3.5971133234 0.7372839219 1.8407676131 0 3.4949071747 -0.6893417636 0.8020303467 0 2.5131596412 0.3429848981 -3.2985620004 0 1.853597447 1.938511913 -2.857826784 0 1.3254026696 -1.327790595 1.926778917 0 1.4388198981 0.1000389181 2.9474367281 0 3.5867399896 -0.7932916138 3.9427136773 0 2.2533219457 -1.9343241843 4.1625810401 0 3.4640536162 -2.2227312191 2.9056595855 0 0.032363736 1.6477545236 -4.5577061788 0 1.6327190536 1.543686494 -5.3162669873 0 0.705060718 0.0622808699 -5.0048683114 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=n-Octanol) 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 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 CONF533 octanol 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 1903.5548102969 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 -0.0451614407 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.103832 0.000000 2.949642 1.597808 0.000000 3.027548 1.493546 2.633963 0.000000 3.129416 1.695388 2.561025 2.590614 0.000000 4.784607 3.872501 4.406780 4.767813 2.225673 0.000000 3.402635 3.067011 3.053540 4.480672 2.324712 2.422466 0.000000 5.268365 5.473987 5.245995 6.920189 4.727180 3.903509 2.466622 0.000000 4.338606 2.784218 3.745465 2.963753 1.483029 2.347432 3.584805 5.802225 0.000000 5.114141 3.961030 4.827547 4.400694 2.340704 1.470678 3.609218 5.341857 1.530981 0.000000 3.618886 2.765348 3.189280 3.922219 1.383532 1.345575 1.311186 3.463328 2.352575 2.321807 0.000000 5.847200 5.225988 5.634990 6.206613 3.644818 1.464972 3.094494 3.550377 3.755349 2.545730 2.509381 0.000000 5.960849 5.819735 6.460036 6.794014 4.380604 2.499445 3.724364 3.770191 4.542737 3.279978 3.312405 1.527619 0.000000 1.857660 3.029757 4.369791 3.179453 3.842614 5.423320 4.760222 6.635945 4.549830 5.311347 4.570360 6.509763 6.381342 0.000000 3.450866 2.690602 1.470355 3.353741 3.989190 5.857447 4.253811 6.166111 5.132465 6.282947 4.603039 7.038732 7.812066 4.902117 0.000000 2.849960 3.562517 5.065466 3.707873 3.695477 4.783393 4.745998 6.517531 4.057111 4.481629 4.278038 5.747720 5.430091 1.525934 5.920738 0.000000 4.891757 3.900090 2.399206 4.492237 4.877543 6.495338 4.945851 6.614299 5.904535 7.001843 5.339182 7.588826 8.556990 6.384718 1.509903 7.321463 0.000000 4.220417 4.883283 6.435613 4.671102 5.031465 6.011122 6.248440 7.951816 5.084597 5.458767 5.685583 6.912227 6.452812 2.519205 7.209271 1.530995 8.631356 0.000000 4.343352 4.341992 4.201272 5.771974 3.565789 2.990415 1.302634 1.168690 4.691728 4.385081 2.339657 3.033303 3.471468 5.708329 5.248650 5.610596 5.798346 7.082475 0.000000 5.041261 3.184188 3.799008 3.184264 2.116287 2.923738 4.105123 6.313522 1.091808 2.188781 2.954305 4.270275 5.294522 5.382650 5.124614 5.046224 5.657622 6.031011 5.211240 0.000000 4.320730 2.934808 4.195309 2.662337 2.129255 3.232335 4.352852 6.606244 1.087202 2.194027 3.188488 4.580375 5.122464 4.098587 5.452603 3.522386 6.378482 4.318922 5.491030 1.778245 0.000000 5.194081 4.392111 5.487398 4.749695 2.926437 2.111496 4.109359 5.682949 2.191153 1.094259 2.914198 2.859577 3.059312 5.075724 6.904956 3.986348 7.777503 4.782090 4.794320 3.045931 2.393129 0.000000 6.155971 4.836183 5.555979 5.153914 3.226530 2.112388 4.415547 5.965396 2.191683 1.089923 3.164347 2.813077 3.719636 6.351129 7.009330 5.498914 7.567575 6.365361 5.086609 2.388057 2.834175 1.779401 0.000000 6.040333 5.468226 5.583437 6.604927 4.018696 2.086725 2.880949 2.796648 4.396963 3.410598 2.716989 1.088979 2.170502 6.972002 6.904767 6.394117 7.307242 7.668754 2.481508 4.791022 5.318303 3.867744 3.654781 0.000000 6.760516 5.921179 6.326600 6.747377 4.256802 2.057564 4.047033 4.497966 4.020442 2.660331 3.308185 1.092096 2.167266 7.318503 7.760965 6.469424 8.212623 7.521725 4.036180 4.362500 4.843447 3.021301 2.484374 1.751225 0.000000 5.269821 5.469096 6.102230 6.558435 4.254066 2.795587 3.273004 3.180209 4.727039 3.724231 3.162433 2.174511 1.092529 5.773573 7.358479 4.943420 8.195848 6.053504 2.922747 5.570281 5.250368 3.480032 4.391407 2.527765 3.078574 0.000000 6.952031 6.864193 7.407522 7.871827 5.419525 3.428035 4.547868 4.046167 5.559620 4.225160 4.277211 2.154513 1.093482 7.408828 8.738847 6.445273 9.407223 7.411021 4.040461 6.242066 6.167711 4.016932 4.487862 2.493855 2.492656 1.769537 0.000000 6.096359 5.930797 6.799524 6.706720 4.485330 2.775658 4.349696 4.764941 4.376386 3.044366 3.691784 2.177298 1.093103 6.198063 8.179514 5.047637 9.023953 5.869554 4.339111 5.202365 4.764927 2.494598 3.465185 3.081870 2.523228 1.775698 1.770691 0.000000 2.358881 3.967805 5.146359 4.167366 4.839755 6.306972 5.443933 7.062210 5.616063 6.290155 5.430121 7.281852 7.000528 1.093141 5.481587 2.172248 6.987071 2.783886 6.250063 6.464581 5.174267 5.984741 7.347735 7.697265 8.147074 6.280706 7.971713 6.836915 0.000000 2.425851 3.026035 4.372654 2.676346 4.073021 5.902025 5.363224 7.435990 4.605845 5.605615 5.054717 7.121436 7.143605 1.090634 4.773220 2.181281 6.236324 2.787268 6.436571 5.294961 4.010744 5.448939 6.573136 7.611014 7.847124 6.634505 8.204492 6.912317 1.767677 0.000000 3.584938 2.805096 2.097659 2.973086 4.327487 6.396369 5.027509 7.087186 5.295632 6.599771 5.189731 7.679752 8.404209 4.698506 1.092346 5.824194 2.166389 6.956978 6.115957 5.271863 5.413202 7.153639 7.330043 7.669347 8.366320 7.966891 9.386707 8.650797 5.267175 4.341012 0.000000 3.142800 3.090571 2.080292 3.958074 4.396257 6.142176 4.218064 5.856371 5.697649 6.715873 4.816333 7.209947 7.827854 4.759248 1.091738 5.882215 2.166934 7.201055 5.053091 5.854261 6.006902 7.242720 7.532183 7.014905 8.039607 7.238920 8.719053 8.250668 5.153599 4.795213 1.781846 0.000000 3.060708 3.081675 4.637714 3.155853 2.895189 3.984481 4.331926 6.302281 3.016636 3.494072 3.607898 5.070520 4.957115 2.156970 5.676508 1.094025 6.974104 2.157928 5.305550 4.012899 2.448521 3.063250 4.480731 5.785472 5.691194 4.654869 6.018866 4.541012 3.071254 2.525753 5.613060 5.817231 0.000000 3.000599 4.002573 5.363774 4.480998 3.900199 4.571192 4.433232 5.862375 4.409494 4.519941 4.121103 5.305327 4.766513 2.153919 6.271167 1.094554 7.640144 2.167270 5.082156 5.463429 4.086291 3.952073 5.563336 5.907944 6.109902 4.153492 5.715608 4.446298 2.507793 3.074636 6.342376 6.103532 1.758779 0.000000 4.518052 5.558629 7.039140 5.424883 5.862405 6.843516 6.830653 8.358845 6.074966 6.426079 6.433472 7.665800 7.080341 2.782807 7.673867 2.181048 9.145700 1.094772 7.573287 7.033300 5.358145 5.737623 7.367097 8.364016 8.346189 6.560082 7.987023 6.543171 2.600182 3.143745 7.408088 7.530862 3.076252 2.530252 0.000000 5.019870 5.513285 7.081228 5.335717 5.342823 5.955283 6.554202 8.130915 5.180879 5.291163 5.872640 6.714845 6.131620 3.474048 7.993710 2.174395 9.365715 1.093951 7.305629 6.154863 4.420778 4.452101 6.107147 7.567758 7.224089 5.855104 7.025661 5.403486 3.786038 3.792732 7.805274 8.027750 2.495542 2.505718 1.768700 0.000000 4.549959 4.923384 6.488688 4.379675 5.234124 6.455012 6.754154 8.664250 5.139878 5.739349 6.105401 7.495547 7.203688 2.781300 7.182534 2.179489 8.582494 1.094690 7.715147 5.961636 4.229965 5.156719 6.576026 8.267709 8.034687 6.883028 8.201124 6.602840 3.148554 2.603362 6.780816 7.288847 2.516536 3.081976 1.770263 1.768870 0.000000 5.137442 4.238860 2.642891 5.094771 4.927533 6.228954 4.542569 5.907590 6.032564 6.935884 5.104301 7.164414 8.169992 6.786191 2.154577 7.614179 1.092882 9.014211 5.207299 5.807382 6.657532 7.753112 7.469633 6.743462 7.798165 7.811723 8.935974 8.750955 7.380844 6.795440 3.072819 2.508191 7.250818 7.791066 9.531497 9.685420 9.080693 0.000000 5.511491 4.765229 3.354749 5.244204 5.890877 7.557560 5.897798 7.429774 6.930057 8.062827 6.368832 8.637074 9.561010 6.975659 2.136313 8.051674 1.093962 9.312665 6.685757 6.691169 7.335639 8.808093 8.647216 8.328008 9.286301 9.143524 10.404924 10.036623 7.465405 6.774048 2.507587 2.499721 7.797534 8.391097 9.747225 10.115842 9.227121 1.774086 0.000000 5.422530 4.044667 2.666717 4.382282 4.879759 6.494743 5.313652 7.138437 5.669628 6.839101 5.471494 7.651695 8.736739 6.747306 2.155853 7.575945 1.092769 8.826387 6.253915 5.236803 6.140742 7.684260 7.282639 7.436110 8.150530 8.501982 9.601552 9.142334 7.462059 6.486004 2.501899 3.073950 7.096820 7.986175 9.439031 9.509241 8.683880 1.779382 1.775410 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 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0.3368406 0.2674728 0.2018196 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= 1.08D-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= 572 572 572 572 572 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1541.23399311970 -1541.23399312 1 1.536644822432e+03 -7.433244935299e+03 2.451859343998e+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 5.2132 237.83 0.0619 0.000 79 82 0.13504 80 82 -0.42573 80 83 -0.12323 81 82 0.49095 81 83 0.12126 -1541.04241242 2 Singlet-A 5.4919 225.76 0.2216 0.000 78 82 -0.11354 79 82 -0.13435 80 82 0.43743 81 82 0.48656 81 83 -0.11305 3 Singlet-A 5.5330 224.08 0.0211 0.000 78 82 0.44359 79 82 0.33631 79 83 -0.13962 80 83 0.23356 81 83 -0.28088 4 Singlet-A 5.7006 217.49 0.1790 0.000 79 82 0.40924 80 82 0.31353 80 83 -0.19964 81 83 0.41215 5 Singlet-A 5.9024 210.06 0.0910 0.000 78 82 0.32541 79 82 -0.32097 80 83 0.17895 81 83 0.39593 81 84 -0.25045 81 85 -0.10490 6 Singlet-A 5.9586 208.08 0.0026 0.000 78 82 0.23486 79 82 -0.16756 81 84 0.59683 7 Singlet-A 6.0058 206.44 0.0382 0.000 78 82 -0.27540 79 82 0.17609 80 83 0.55134 81 83 0.20033 81 84 0.12695 8 Singlet-A 6.1316 202.21 0.0074 0.000 80 84 0.31394 80 85 -0.14837 81 85 0.55117 81 87 0.12935 9 Singlet-A 6.2226 199.25 0.0051 0.000 79 83 -0.16953 80 83 -0.11388 80 84 0.52182 80 85 -0.10447 81 85 -0.31148 81 86 -0.12450 10 Singlet-A 6.3369 195.65 0.0172 0.000 78 82 0.12100 78 83 -0.11211 79 83 0.53656 80 85 -0.21101 80 86 -0.10463 80 87 -0.10900 81 85 -0.19578 81 86 0.16038 PT10470.300S 2024-09-20T14:20:40.000 -88.85884 -77.19178 -19.16298 -19.10215 -14.36587 -14.36250 -14.32659 -14.28890 -10.31845 -10.23348 -10.23076 -10.22317 -10.22029 -10.21282 -10.20497 -10.17122 -10.16147 -10.16129 -10.15722 -7.94569 -6.67398 -5.90925 -5.90573 -5.89979 -4.83616 -4.83555 -4.83464 -1.07595 -1.04302 -0.99307 -0.94958 -0.92338 -0.88165 -0.81510 -0.78613 -0.76914 -0.76426 -0.74861 -0.68593 -0.67028 -0.65368 -0.63984 -0.63443 -0.60097 -0.58474 -0.55219 -0.52517 -0.50879 -0.49453 -0.48835 -0.48029 -0.46671 -0.46244 -0.44674 -0.43655 -0.43230 -0.42939 -0.41836 -0.41679 -0.40728 -0.40195 -0.39367 -0.39005 -0.38713 -0.38375 -0.37851 -0.37386 -0.36509 -0.35753 -0.35610 -0.35329 -0.35081 -0.33943 -0.33688 -0.32801 -0.31502 -0.30494 -0.27826 -0.26935 -0.25629 -0.24596 -0.02552 -0.00891 0.00194 0.00589 0.01427 0.01945 0.02271 0.02826 0.02976 0.03025 0.03565 0.03977 0.04452 0.04626 0.05365 0.05562 0.05869 0.06152 0.06161 0.06571 0.06885 0.07543 0.07707 0.07969 0.08095 0.08490 0.08887 0.09049 0.09533 0.09889 0.10019 0.10344 0.10639 0.11113 0.11561 0.11659 0.11939 0.12280 0.12587 0.12783 0.13216 0.13363 0.13695 0.14097 0.14351 0.14893 0.15171 0.15330 0.15549 0.16056 0.16822 0.16930 0.17025 0.17771 0.17888 0.18197 0.18402 0.18794 0.18952 0.19148 0.19326 0.19636 0.19800 0.20808 0.21035 0.21259 0.21491 0.22105 0.22106 0.22364 0.22740 0.23185 0.23373 0.23527 0.23969 0.24121 0.24845 0.24905 0.25348 0.25446 0.25871 0.26130 0.26605 0.26925 0.27053 0.27545 0.27898 0.28152 0.28739 0.29136 0.29373 0.29798 0.30171 0.30805 0.31435 0.31526 0.32124 0.32322 0.32678 0.33249 0.33637 0.34008 0.34339 0.34903 0.35005 0.35263 0.35990 0.36464 0.37016 0.37418 0.38055 0.38417 0.39049 0.39582 0.40034 0.40710 0.41373 0.41965 0.42589 0.43994 0.44168 0.44234 0.45524 0.45576 0.46087 0.46797 0.48066 0.49297 0.49839 0.51486 0.51811 0.52853 0.53448 0.54099 0.54417 0.55092 0.55446 0.56406 0.56787 0.57294 0.57759 0.59302 0.59825 0.60924 0.62184 0.62326 0.63027 0.63210 0.63685 0.64696 0.65268 0.65779 0.66681 0.66976 0.67551 0.68077 0.68436 0.68866 0.68986 0.69641 0.69812 0.70666 0.70777 0.71204 0.72493 0.73467 0.73526 0.74003 0.74526 0.74760 0.75530 0.75655 0.76467 0.77053 0.77348 0.78541 0.78724 0.79145 0.79956 0.81416 0.81957 0.82217 0.83274 0.84675 0.85721 0.86712 0.88488 0.89058 0.90437 0.90844 0.91995 0.92894 0.93616 0.94639 0.95861 0.97050 0.97592 0.97802 0.98525 0.99982 1.00369 1.00767 1.03045 1.03728 1.03867 1.04212 1.06987 1.07731 1.08367 1.09384 1.10409 1.10714 1.12244 1.12782 1.14191 1.14998 1.15471 1.18766 1.20208 1.21084 1.21782 1.23105 1.24202 1.24502 1.25759 1.26916 1.27433 1.28529 1.29718 1.31513 1.31980 1.32722 1.33624 1.36392 1.36947 1.37789 1.41061 1.41764 1.44935 1.45174 1.46653 1.46779 1.47025 1.49240 1.49944 1.51127 1.52141 1.53529 1.54484 1.54952 1.55379 1.55538 1.56254 1.56899 1.57095 1.57967 1.58232 1.58878 1.59350 1.59748 1.61103 1.61858 1.62078 1.62468 1.63689 1.64986 1.65090 1.66209 1.66387 1.66572 1.67435 1.67919 1.68307 1.70917 1.71306 1.73427 1.74005 1.74329 1.74646 1.75033 1.75304 1.76083 1.76694 1.77376 1.78201 1.80070 1.80351 1.81133 1.81413 1.82901 1.83608 1.85693 1.86317 1.87699 1.88821 1.88989 1.91642 1.93836 1.94554 1.97736 1.98587 2.00073 2.00808 2.02206 2.03058 2.05057 2.06011 2.06930 2.07963 2.08469 2.09781 2.10771 2.10943 2.11667 2.13988 2.14678 2.16372 2.17196 2.17477 2.18816 2.19677 2.21039 2.21733 2.23284 2.25362 2.27318 2.29327 2.30150 2.32547 2.33518 2.33672 2.34693 2.36342 2.37274 2.38345 2.46113 2.46335 2.46977 2.47957 2.48902 2.49177 2.49770 2.50491 2.50798 2.51678 2.53249 2.53710 2.54247 2.55677 2.55966 2.57299 2.57503 2.58039 2.58419 2.60034 2.61027 2.62015 2.62352 2.63895 2.64027 2.64963 2.65790 2.66846 2.67773 2.68748 2.69167 2.70391 2.71075 2.72476 2.73626 2.75395 2.76709 2.79379 2.80041 2.80477 2.81759 2.82620 2.84435 2.85900 2.86536 2.86976 2.88350 2.88949 2.89917 2.90229 2.91119 2.91719 2.94391 2.94615 2.95416 2.95852 2.97991 2.98434 3.00588 3.01265 3.02246 3.04955 3.07051 3.09203 3.09868 3.11101 3.19785 3.21576 3.22935 3.26543 3.29859 3.32838 3.36694 3.37640 3.45280 3.54133 3.56309 3.58233 3.60873 3.63908 3.73371 3.74683 3.77471 3.81198 3.81302 3.81686 3.81992 3.82597 3.82609 3.83161 3.84751 3.84929 3.90523 3.97545 3.98713 4.02254 4.03659 4.06586 4.06827 4.14090 4.19987 4.22885 4.24589 4.25217 4.35997 4.53377 4.63360 4.71267 4.92468 5.04925 5.09382 5.11424 5.12192 5.16178 5.21088 5.26539 5.48777 7.31444 7.99218 14.01806 14.04779 14.12372 17.38638 17.48035 17.51565 23.84393 23.85143 23.85202 23.86567 23.89147 23.90270 23.92624 23.97611 23.98117 23.99187 24.46132 35.47254 35.62706 35.69336 35.94241 49.91175 49.96007 163.44385 189.18884 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 0.253006 0.165459 -0.115675 -0.244755 -0.180766 0.014274 -0.008271 -0.500722 -0.157947 -0.324730 -0.129374 -0.225308 -0.412854 -0.802764 -0.122165 0.016796 -0.530194 -0.644952 0.074286 0.217862 0.216712 0.203271 0.198497 0.188266 0.181062 0.170017 0.167456 0.151511 0.219038 0.255270 0.212535 0.203771 0.165420 0.171402 0.151183 0.153924 0.155087 0.165335 0.167883 0.161154 0.00000 -0.9685 5.7898 6.4496 8.7211 -120.0361 -132.0686 -141.7954 -21.2117 -30.3001 -17.9772 11.2639 -0.7686 -10.4953 -21.2117 -30.3001 -17.9772 2.5305 51.2126 74.6254 65.3060 -3.7203 44.9199 19.7744 45.0430 32.0206 28.1504 -3745.2661 -3185.7989 -1395.3282 -226.2468 -231.0406 -159.0051 -142.9597 -207.5109 -149.3394 -1202.3037 -1011.7035 -833.6249 -130.6297 -145.0437 -128.1113 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF533 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.2339931 RMSD=7.708e-09 PG=C01 [X(C11H21N4O2P1S1)] 0 1.9739463892 1.0902095707 0.1659272985 0 1.0843076134 -0.4133679641 -1.0062103999 0 0.6413285095 0.3254131113 -2.3519301382 0 1.9324892287 -1.633667678 -1.1549890326 0 -0.4084015746 -0.8731383414 -0.3468385429 0 -2.4040055018 -0.7823506496 0.6344572187 0 -1.3982287042 1.2287903724 -0.2666911274 0 -2.8999791174 3.0802463521 0.3666167471 0 -0.7392358291 -2.2883624365 -0.0517712824 0 -1.9180617974 -2.1419724704 0.9140666712 0 -1.4577322213 -0.0493333512 0.019782 0 -3.595607689 -0.2696162391 1.3151421476 0 -3.3226801368 0.1872906389 2.7470525677 0 2.9069860874 0.0302943215 1.3729561204 0 1.608853686 0.9546859364 -3.2628938198 0 2.0319392519 -0.6533581371 2.4195638994 0 0.9482976648 1.0545057784 -4.6169652562 0 2.8842917345 -1.4458433511 3.4142543667 0 -2.2362585801 2.1554688907 0.101858059 0 -1.025828526 -2.7977631427 -0.9739537144 0 0.1093032124 -2.8007297317 0.3948494134 0 -1.6051783069 -2.2189161589 1.9598132177 0 -2.7049881114 -2.8713332371 0.7224615611 0 -4.0156719193 0.540342626 0.7206772857 0 -4.3262989923 -1.0811899587 1.3045720204 0 -2.6088067214 1.0141042973 2.7666183278 0 -4.2546685862 0.5325063655 3.2030413718 0 -2.9280287802 -0.630244835 3.3559535516 0 3.5971133234 0.7372839219 1.8407676131 0 3.4949071747 -0.6893417636 0.8020303467 0 2.5131596412 0.3429848981 -3.2985620004 0 1.853597447 1.938511913 -2.857826784 0 1.3254026696 -1.327790595 1.926778917 0 1.4388198981 0.1000389181 2.9474367281 0 3.5867399896 -0.7932916138 3.9427136773 0 2.2533219457 -1.9343241843 4.1625810401 0 3.4640536162 -2.2227312191 2.9056595855 0 0.032363736 1.6477545236 -4.5577061788 0 1.6327190536 1.543686494 -5.3162669873 0 0.705060718 0.0622808699 -5.0048683114 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=n-Octanol) 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:1.9739,1.0902,.1659;1.0843,-.4134,-1.0062;.6413,.3254,-2.3519;1.9325,-1.6337,-1.155;-.4084,-.8731,-.3468;-2.404,-.7824,.6345;-1.3982,1.2288,-.2667;-2.9,3.0802,.3666;-.7392,-2.2884,-.0518;-1.9181,-2.142,.9141;-1.4577,-.0493,.0198;-3.5956,-.2696,1.3151;-3.3227,.1873,2.7471;2.907,.0303,1.373;1.6089,.9547,-3.2629;2.0319,-.6534,2.4196;.9483,1.0545,-4.617;2.8843,-1.4458,3.4143;-2.2363,2.1555,.1019;-1.0258,-2.7978,-.974;.1093,-2.8007,.3948;-1.6052,-2.2189,1.9598;-2.705,-2.8713,.7225;-4.0157,.5403,.7207;-4.3263,-1.0812,1.3046;-2.6088,1.0141,2.7666;-4.2547,.5325,3.203;-2.928,-.6302,3.356;3.5971,.7373,1.8408;3.4949,-.6893,.802;2.5132,.343,-3.2986;1.8536,1.9385,-2.8578;1.3254,-1.3278,1.9268;1.4388,.1,2.9474;3.5867,-.7933,3.9427;2.2533,-1.9343,4.1626;3.4641,-2.2227,2.9057;.0324,1.6478,-4.5577;1.6327,1.5437,-5.3163;.7051,.0623,-5.0049; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Imicyafos CONF533 octanol 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 1903.5548102969 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 -0.0451614407 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.103832 0.000000 2.949642 1.597808 0.000000 3.027548 1.493546 2.633963 0.000000 3.129416 1.695388 2.561025 2.590614 0.000000 4.784607 3.872501 4.406780 4.767813 2.225673 0.000000 3.402635 3.067011 3.053540 4.480672 2.324712 2.422466 0.000000 5.268365 5.473987 5.245995 6.920189 4.727180 3.903509 2.466622 0.000000 4.338606 2.784218 3.745465 2.963753 1.483029 2.347432 3.584805 5.802225 0.000000 5.114141 3.961030 4.827547 4.400694 2.340704 1.470678 3.609218 5.341857 1.530981 0.000000 3.618886 2.765348 3.189280 3.922219 1.383532 1.345575 1.311186 3.463328 2.352575 2.321807 0.000000 5.847200 5.225988 5.634990 6.206613 3.644818 1.464972 3.094494 3.550377 3.755349 2.545730 2.509381 0.000000 5.960849 5.819735 6.460036 6.794014 4.380604 2.499445 3.724364 3.770191 4.542737 3.279978 3.312405 1.527619 0.000000 1.857660 3.029757 4.369791 3.179453 3.842614 5.423320 4.760222 6.635945 4.549830 5.311347 4.570360 6.509763 6.381342 0.000000 3.450866 2.690602 1.470355 3.353741 3.989190 5.857447 4.253811 6.166111 5.132465 6.282947 4.603039 7.038732 7.812066 4.902117 0.000000 2.849960 3.562517 5.065466 3.707873 3.695477 4.783393 4.745998 6.517531 4.057111 4.481629 4.278038 5.747720 5.430091 1.525934 5.920738 0.000000 4.891757 3.900090 2.399206 4.492237 4.877543 6.495338 4.945851 6.614299 5.904535 7.001843 5.339182 7.588826 8.556990 6.384718 1.509903 7.321463 0.000000 4.220417 4.883283 6.435613 4.671102 5.031465 6.011122 6.248440 7.951816 5.084597 5.458767 5.685583 6.912227 6.452812 2.519205 7.209271 1.530995 8.631356 0.000000 4.343352 4.341992 4.201272 5.771974 3.565789 2.990415 1.302634 1.168690 4.691728 4.385081 2.339657 3.033303 3.471468 5.708329 5.248650 5.610596 5.798346 7.082475 0.000000 5.041261 3.184188 3.799008 3.184264 2.116287 2.923738 4.105123 6.313522 1.091808 2.188781 2.954305 4.270275 5.294522 5.382650 5.124614 5.046224 5.657622 6.031011 5.211240 0.000000 4.320730 2.934808 4.195309 2.662337 2.129255 3.232335 4.352852 6.606244 1.087202 2.194027 3.188488 4.580375 5.122464 4.098587 5.452603 3.522386 6.378482 4.318922 5.491030 1.778245 0.000000 5.194081 4.392111 5.487398 4.749695 2.926437 2.111496 4.109359 5.682949 2.191153 1.094259 2.914198 2.859577 3.059312 5.075724 6.904956 3.986348 7.777503 4.782090 4.794320 3.045931 2.393129 0.000000 6.155971 4.836183 5.555979 5.153914 3.226530 2.112388 4.415547 5.965396 2.191683 1.089923 3.164347 2.813077 3.719636 6.351129 7.009330 5.498914 7.567575 6.365361 5.086609 2.388057 2.834175 1.779401 0.000000 6.040333 5.468226 5.583437 6.604927 4.018696 2.086725 2.880949 2.796648 4.396963 3.410598 2.716989 1.088979 2.170502 6.972002 6.904767 6.394117 7.307242 7.668754 2.481508 4.791022 5.318303 3.867744 3.654781 0.000000 6.760516 5.921179 6.326600 6.747377 4.256802 2.057564 4.047033 4.497966 4.020442 2.660331 3.308185 1.092096 2.167266 7.318503 7.760965 6.469424 8.212623 7.521725 4.036180 4.362500 4.843447 3.021301 2.484374 1.751225 0.000000 5.269821 5.469096 6.102230 6.558435 4.254066 2.795587 3.273004 3.180209 4.727039 3.724231 3.162433 2.174511 1.092529 5.773573 7.358479 4.943420 8.195848 6.053504 2.922747 5.570281 5.250368 3.480032 4.391407 2.527765 3.078574 0.000000 6.952031 6.864193 7.407522 7.871827 5.419525 3.428035 4.547868 4.046167 5.559620 4.225160 4.277211 2.154513 1.093482 7.408828 8.738847 6.445273 9.407223 7.411021 4.040461 6.242066 6.167711 4.016932 4.487862 2.493855 2.492656 1.769537 0.000000 6.096359 5.930797 6.799524 6.706720 4.485330 2.775658 4.349696 4.764941 4.376386 3.044366 3.691784 2.177298 1.093103 6.198063 8.179514 5.047637 9.023953 5.869554 4.339111 5.202365 4.764927 2.494598 3.465185 3.081870 2.523228 1.775698 1.770691 0.000000 2.358881 3.967805 5.146359 4.167366 4.839755 6.306972 5.443933 7.062210 5.616063 6.290155 5.430121 7.281852 7.000528 1.093141 5.481587 2.172248 6.987071 2.783886 6.250063 6.464581 5.174267 5.984741 7.347735 7.697265 8.147074 6.280706 7.971713 6.836915 0.000000 2.425851 3.026035 4.372654 2.676346 4.073021 5.902025 5.363224 7.435990 4.605845 5.605615 5.054717 7.121436 7.143605 1.090634 4.773220 2.181281 6.236324 2.787268 6.436571 5.294961 4.010744 5.448939 6.573136 7.611014 7.847124 6.634505 8.204492 6.912317 1.767677 0.000000 3.584938 2.805096 2.097659 2.973086 4.327487 6.396369 5.027509 7.087186 5.295632 6.599771 5.189731 7.679752 8.404209 4.698506 1.092346 5.824194 2.166389 6.956978 6.115957 5.271863 5.413202 7.153639 7.330043 7.669347 8.366320 7.966891 9.386707 8.650797 5.267175 4.341012 0.000000 3.142800 3.090571 2.080292 3.958074 4.396257 6.142176 4.218064 5.856371 5.697649 6.715873 4.816333 7.209947 7.827854 4.759248 1.091738 5.882215 2.166934 7.201055 5.053091 5.854261 6.006902 7.242720 7.532183 7.014905 8.039607 7.238920 8.719053 8.250668 5.153599 4.795213 1.781846 0.000000 3.060708 3.081675 4.637714 3.155853 2.895189 3.984481 4.331926 6.302281 3.016636 3.494072 3.607898 5.070520 4.957115 2.156970 5.676508 1.094025 6.974104 2.157928 5.305550 4.012899 2.448521 3.063250 4.480731 5.785472 5.691194 4.654869 6.018866 4.541012 3.071254 2.525753 5.613060 5.817231 0.000000 3.000599 4.002573 5.363774 4.480998 3.900199 4.571192 4.433232 5.862375 4.409494 4.519941 4.121103 5.305327 4.766513 2.153919 6.271167 1.094554 7.640144 2.167270 5.082156 5.463429 4.086291 3.952073 5.563336 5.907944 6.109902 4.153492 5.715608 4.446298 2.507793 3.074636 6.342376 6.103532 1.758779 0.000000 4.518052 5.558629 7.039140 5.424883 5.862405 6.843516 6.830653 8.358845 6.074966 6.426079 6.433472 7.665800 7.080341 2.782807 7.673867 2.181048 9.145700 1.094772 7.573287 7.033300 5.358145 5.737623 7.367097 8.364016 8.346189 6.560082 7.987023 6.543171 2.600182 3.143745 7.408088 7.530862 3.076252 2.530252 0.000000 5.019870 5.513285 7.081228 5.335717 5.342823 5.955283 6.554202 8.130915 5.180879 5.291163 5.872640 6.714845 6.131620 3.474048 7.993710 2.174395 9.365715 1.093951 7.305629 6.154863 4.420778 4.452101 6.107147 7.567758 7.224089 5.855104 7.025661 5.403486 3.786038 3.792732 7.805274 8.027750 2.495542 2.505718 1.768700 0.000000 4.549959 4.923384 6.488688 4.379675 5.234124 6.455012 6.754154 8.664250 5.139878 5.739349 6.105401 7.495547 7.203688 2.781300 7.182534 2.179489 8.582494 1.094690 7.715147 5.961636 4.229965 5.156719 6.576026 8.267709 8.034687 6.883028 8.201124 6.602840 3.148554 2.603362 6.780816 7.288847 2.516536 3.081976 1.770263 1.768870 0.000000 5.137442 4.238860 2.642891 5.094771 4.927533 6.228954 4.542569 5.907590 6.032564 6.935884 5.104301 7.164414 8.169992 6.786191 2.154577 7.614179 1.092882 9.014211 5.207299 5.807382 6.657532 7.753112 7.469633 6.743462 7.798165 7.811723 8.935974 8.750955 7.380844 6.795440 3.072819 2.508191 7.250818 7.791066 9.531497 9.685420 9.080693 0.000000 5.511491 4.765229 3.354749 5.244204 5.890877 7.557560 5.897798 7.429774 6.930057 8.062827 6.368832 8.637074 9.561010 6.975659 2.136313 8.051674 1.093962 9.312665 6.685757 6.691169 7.335639 8.808093 8.647216 8.328008 9.286301 9.143524 10.404924 10.036623 7.465405 6.774048 2.507587 2.499721 7.797534 8.391097 9.747225 10.115842 9.227121 1.774086 0.000000 5.422530 4.044667 2.666717 4.382282 4.879759 6.494743 5.313652 7.138437 5.669628 6.839101 5.471494 7.651695 8.736739 6.747306 2.155853 7.575945 1.092769 8.826387 6.253915 5.236803 6.140742 7.684260 7.282639 7.436110 8.150530 8.501982 9.601552 9.142334 7.462059 6.486004 2.501899 3.073950 7.096820 7.986175 9.439031 9.509241 8.683880 1.779382 1.775410 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:1.5621,.7155,-1.468;1.4261,-.0633,.4816;1.8296,-1.6025,.3364;2.1742,.7367,1.497;-.1952,-.1666,.9665;-2.3955,-.4999,.9304;-.9945,-1.4319,-.8123;-2.5346,-2.4484,-2.4492;-.6795,.4288,2.2355;-2.1909,.4898,1.9988;-1.2442,-.7538,.2818;-3.7472,-.8033,.454;-4.3015,.2527,-.5007;1.6325,2.5292,-1.0726;3.1598,-2.0307,-.1209;.302,3.1298,-.6282;3.3666,-3.4444,.3673;.4319,4.637,-.3929;-1.8658,-1.9467,-1.6326;-.4216,-.2265,3.0698;-.2392,1.4096,2.3975;-2.5145,1.4783,1.6589;-2.7616,.2127,2.885;-3.7398,-1.7866,-.0139;-4.3745,-.8817,1.3445;-3.6927,.3233,-1.4052;-5.318,-.0212,-.7962;-4.3382,1.2366,-.0259;1.9686,2.9743,-2.0127;2.4151,2.6795,-.328;3.9112,-1.3492,.2843;3.1697,-1.9729,-1.2111;-.0328,2.6446,.2934;-.4599,2.931,-1.3886;.7428,5.1556,-1.3055;-.5238,5.0636,-.0745;1.1712,4.8525,.3852;2.5918,-4.1069,-.0266;4.3396,-3.806,.0217;3.3482,-3.4852,1.4592; 0.3368406 0.2674728 0.2018196 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= 5.77D-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= 1044 1044 1044 1044 1044 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1541.23932815017 -1541.32342291099 -0.084094760829 -1541.32234478556 0.001078125436 -1541.32490601801 -0.002561232454 -1541.32495681282 -0.000050794808 -1541.32497037527 -0.000013562447 -1541.32497174551 -0.000001370243 -1541.32497207718 -0.000000331674 -1541.32497209258 -0.000000015397 -1541.32497209475 -0.000000002169 -1541.32497209486 -0.000000000110 -1541.32497209480 0.000000000064 -1541.32497209 12 1.536330536008e+03 -7.433576804428e+03 2.452414520577e+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. 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0.51926 0.52542 0.52991 0.53688 0.54498 0.55263 0.55530 0.55632 0.56077 0.56410 0.56460 0.56833 0.57360 0.57683 0.57754 0.58604 0.59437 0.59788 0.59879 0.60521 0.60683 0.61135 0.61947 0.62227 0.62525 0.62745 0.63702 0.64208 0.64338 0.64842 0.65184 0.65329 0.66033 0.66468 0.66914 0.67259 0.68030 0.68155 0.68581 0.68675 0.68932 0.69255 0.70101 0.70163 0.71118 0.71334 0.71895 0.72199 0.72397 0.73319 0.73515 0.73630 0.74029 0.74573 0.74633 0.75733 0.75985 0.76564 0.77354 0.77694 0.78267 0.78331 0.79247 0.79917 0.80226 0.80285 0.81509 0.81707 0.82154 0.82937 0.83187 0.83349 0.83685 0.84738 0.84918 0.85718 0.86410 0.87237 0.87691 0.87941 0.88111 0.88641 0.88988 0.89961 0.91002 0.91382 0.92240 0.93155 0.93514 0.93806 0.94246 0.94696 0.95072 0.95831 0.97238 0.97678 0.98207 0.98321 0.99645 0.99839 1.00395 1.00680 1.01499 1.02163 1.02445 1.02674 1.03699 1.04144 1.04791 1.05537 1.06007 1.06404 1.06863 1.07653 1.08371 1.08648 1.08989 1.09708 1.10145 1.10492 1.11499 1.11827 1.12173 1.12718 1.13338 1.13848 1.13958 1.14411 1.15034 1.15218 1.15852 1.16480 1.17252 1.17437 1.18029 1.18148 1.18541 1.19222 1.19454 1.19818 1.20932 1.21034 1.21512 1.21873 1.22672 1.23048 1.23785 1.24081 1.24670 1.25414 1.25596 1.26155 1.26670 1.27111 1.27817 1.28719 1.28990 1.29192 1.29559 1.29871 1.30606 1.30921 1.31208 1.32123 1.32416 1.33232 1.33354 1.34046 1.34433 1.34834 1.35384 1.36209 1.36739 1.37048 1.37877 1.38883 1.39287 1.39917 1.40161 1.40542 1.41137 1.41335 1.41908 1.42387 1.43110 1.43241 1.44414 1.45082 1.45845 1.45947 1.46621 1.47648 1.47776 1.48680 1.49153 1.49433 1.50225 1.51076 1.51387 1.51936 1.52268 1.53069 1.53265 1.53432 1.54810 1.55724 1.56246 1.56731 1.57633 1.57897 1.59785 1.60447 1.61236 1.62345 1.63982 1.64692 1.65138 1.66113 1.66238 1.67565 1.68112 1.69144 1.70121 1.71338 1.72389 1.73127 1.74371 1.75082 1.75740 1.76454 1.77421 1.78345 1.78639 1.80073 1.80937 1.81441 1.82233 1.82821 1.83281 1.84669 1.85547 1.86393 1.87067 1.87526 1.89644 1.89859 1.90195 1.91912 1.93139 1.93819 1.95409 1.95778 1.96202 1.96936 1.97548 1.99248 2.00359 2.00813 2.01671 2.02455 2.03346 2.03883 2.04063 2.05100 2.05601 2.06840 2.07475 2.08356 2.08951 2.09880 2.10918 2.11411 2.12803 2.13676 2.14577 2.15419 2.16330 2.16827 2.17908 2.18152 2.19873 2.20857 2.22038 2.23246 2.23516 2.23964 2.24648 2.25333 2.26371 2.28203 2.28923 2.29955 2.30880 2.31995 2.33215 2.34971 2.36581 2.38000 2.38629 2.41588 2.42329 2.42958 2.43669 2.45616 2.48097 2.49903 2.50351 2.50696 2.54290 2.56193 2.57114 2.58308 2.59778 2.62861 2.64500 2.65079 2.66248 2.67740 2.68255 2.69229 2.71770 2.72348 2.73637 2.73936 2.75682 2.78548 2.79023 2.79990 2.80787 2.81713 2.83177 2.85435 2.86897 2.87340 2.87796 2.88434 2.88729 2.89440 2.89861 2.90222 2.92386 2.92717 2.94291 2.94470 2.94777 2.95632 2.96291 2.97498 2.98298 2.98793 2.99568 3.00555 3.01327 3.01660 3.02281 3.02871 3.04806 3.05594 3.06274 3.07532 3.08020 3.08589 3.09694 3.10591 3.10944 3.11752 3.12860 3.13836 3.15617 3.16101 3.16790 3.17280 3.18636 3.18865 3.19446 3.20135 3.21239 3.21725 3.23238 3.23747 3.24307 3.25773 3.26622 3.27419 3.28180 3.28688 3.29514 3.29899 3.30395 3.32440 3.32981 3.33563 3.34231 3.34511 3.35678 3.37045 3.37391 3.38191 3.39783 3.40008 3.41035 3.41393 3.42413 3.43920 3.45462 3.45897 3.47631 3.52496 3.52834 3.53977 3.56755 3.57047 3.57373 3.58915 3.59560 3.61025 3.61284 3.62130 3.62891 3.64825 3.65065 3.66519 3.66897 3.67643 3.68150 3.68565 3.69348 3.70038 3.70941 3.71698 3.72761 3.74220 3.75486 3.77057 3.80578 3.81440 3.83553 3.85198 3.85727 3.86252 3.88044 3.89086 3.89617 3.90228 3.92541 3.93025 3.93628 3.94076 3.96985 3.97641 4.00150 4.02119 4.03304 4.05039 4.05056 4.07883 4.09992 4.10089 4.10824 4.12688 4.13530 4.15609 4.15713 4.17660 4.19519 4.20252 4.22482 4.23812 4.24707 4.26593 4.27767 4.29010 4.29132 4.29613 4.29977 4.30350 4.30841 4.31695 4.32134 4.32827 4.33690 4.34720 4.34922 4.35728 4.37252 4.37522 4.37888 4.39585 4.39846 4.40429 4.40805 4.43012 4.44382 4.44982 4.45536 4.46429 4.46772 4.47219 4.48559 4.49784 4.50434 4.51035 4.52763 4.53544 4.54595 4.55190 4.55498 4.56106 4.57128 4.58174 4.58857 4.59647 4.60567 4.61952 4.62494 4.63157 4.64399 4.64581 4.66137 4.66576 4.67332 4.68504 4.69382 4.70187 4.70703 4.71835 4.72436 4.73810 4.74987 4.78525 4.79895 4.81066 4.83381 4.83653 4.86051 4.87001 4.88198 4.88891 4.91981 4.95050 4.95583 5.00994 5.01687 5.05022 5.05232 5.08849 5.11212 5.11888 5.12935 5.14052 5.16863 5.22050 5.22757 5.23650 5.24933 5.27125 5.28445 5.30979 5.32608 5.34586 5.35582 5.38179 5.39329 5.42037 5.46140 5.47079 5.50519 5.54629 5.55601 5.56726 5.58699 5.59179 5.63052 5.64938 5.72375 5.74173 5.74448 5.75327 5.75737 5.76700 5.77050 5.77898 5.79056 5.79773 5.81773 5.82261 5.83640 5.84401 5.85771 5.87394 5.88969 5.90786 5.93105 6.03974 6.05199 6.20993 6.24339 6.30819 6.37212 6.40961 6.56964 7.05742 7.10572 7.16154 7.18949 7.20995 7.21665 7.21898 7.23533 7.24670 7.26365 7.26962 7.31838 7.32829 7.36487 7.38094 7.40291 7.42313 7.42954 7.43431 7.43999 7.46676 7.50626 7.51902 7.53618 7.62006 7.62452 7.63273 7.70473 7.71098 7.74818 7.75672 7.77933 7.84052 7.86388 7.89012 7.90370 7.94405 7.95792 7.96624 8.02020 8.07649 8.08897 8.20404 8.22202 8.23485 8.24698 8.25701 8.28461 8.28783 8.30109 8.30951 8.34352 8.35660 8.38167 8.40003 8.44003 8.50568 8.56234 10.23305 10.24361 10.39911 10.47419 10.48135 10.52041 10.58341 10.67179 10.72194 10.74013 10.85077 10.92029 11.05846 11.13626 11.15606 11.19496 11.23357 11.43150 11.55185 11.69688 14.22402 14.30699 14.39379 14.40828 14.43110 14.44000 14.45300 14.50102 14.52176 14.57325 14.78632 14.91966 15.13361 17.59751 17.82903 17.96267 24.16473 24.23416 24.31035 24.36491 24.36896 24.48004 24.50319 24.51044 24.51351 25.25993 25.45266 36.06127 36.18308 36.35691 37.45779 50.13947 50.21474 164.44327 189.43658 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 -0.498540 0.994098 -0.488653 -0.515171 -0.489646 -0.695278 -0.915702 -1.252869 0.109685 -0.083311 1.236422 -0.150495 -0.330388 -0.573379 0.097833 0.050744 -0.561057 -0.665942 1.084591 0.165374 0.174977 0.169926 0.173909 0.189310 0.148577 0.174985 0.152634 0.158347 0.184738 0.218301 0.191276 0.190371 0.219222 0.179945 0.158802 0.152379 0.167255 0.159323 0.161070 0.156338 -0.00000 -0.9253 5.6740 6.4164 8.6152 -120.0894 -131.4613 -141.2726 -21.0536 -30.0525 -18.0219 10.8517 -0.5202 -10.3315 -21.0536 -30.0525 -18.0219 3.3975 49.8709 74.2125 65.7312 -2.5735 45.2761 20.7512 44.7441 32.5299 28.6321 -3745.2800 -3186.1941 -1394.7864 -220.9345 -227.9389 -158.2483 -143.3169 -204.8738 -148.8131 -1201.7762 -1008.8808 -831.9734 -130.3560 -143.5907 -126.5112 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF533 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.3249721 RMSD=2.135e-09 Dipole=0.3884056,-3.1989824,1.0507803 Quadrupole=1.2525279,-14.380499,13.1279711,26.4456298,-1.523259,-9.687008 PG=C01 [X(C11H21N4O2P1S1)] 0 1.9739463892 1.0902095707 0.1659272985 0 1.0843076134 -0.4133679641 -1.0062103999 0 0.6413285095 0.3254131113 -2.3519301382 0 1.9324892287 -1.633667678 -1.1549890326 0 -0.4084015746 -0.8731383414 -0.3468385429 0 -2.4040055018 -0.7823506496 0.6344572187 0 -1.3982287042 1.2287903724 -0.2666911274 0 -2.8999791174 3.0802463521 0.3666167471 0 -0.7392358291 -2.2883624365 -0.0517712824 0 -1.9180617974 -2.1419724704 0.9140666712 0 -1.4577322213 -0.0493333512 0.019782 0 -3.595607689 -0.2696162391 1.3151421476 0 -3.3226801368 0.1872906389 2.7470525677 0 2.9069860874 0.0302943215 1.3729561204 0 1.608853686 0.9546859364 -3.2628938198 0 2.0319392519 -0.6533581371 2.4195638994 0 0.9482976648 1.0545057784 -4.6169652562 0 2.8842917345 -1.4458433511 3.4142543667 0 -2.2362585801 2.1554688907 0.101858059 0 -1.025828526 -2.7977631427 -0.9739537144 0 0.1093032124 -2.8007297317 0.3948494134 0 -1.6051783069 -2.2189161589 1.9598132177 0 -2.7049881114 -2.8713332371 0.7224615611 0 -4.0156719193 0.540342626 0.7206772857 0 -4.3262989923 -1.0811899587 1.3045720204 0 -2.6088067214 1.0141042973 2.7666183278 0 -4.2546685862 0.5325063655 3.2030413718 0 -2.9280287802 -0.630244835 3.3559535516 0 3.5971133234 0.7372839219 1.8407676131 0 3.4949071747 -0.6893417636 0.8020303467 0 2.5131596412 0.3429848981 -3.2985620004 0 1.853597447 1.938511913 -2.857826784 0 1.3254026696 -1.327790595 1.926778917 0 1.4388198981 0.1000389181 2.9474367281 0 3.5867399896 -0.7932916138 3.9427136773 0 2.2533219457 -1.9343241843 4.1625810401 0 3.4640536162 -2.2227312191 2.9056595855 0 0.032363736 1.6477545236 -4.5577061788 0 1.6327190536 1.543686494 -5.3162669873 0 0.705060718 0.0622808699 -5.0048683114