Gaussian 16 GINC-BELVIS7 APULGAR Optimization Pyraclofos CONF386 octanol EM64L-G16RevC.01 14-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 94 94 616 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C14H18ClN2O3PS)] C1[X(C14H18ClN2O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 342.6531609999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.8637,-.6535,1.379;3.7489,-.773,-.2599;2.7627,1.0367,-.0511;1.783,1.2001,-1.3341;3.815,2.1326,-.5082;2.0936,1.2086,1.2567;-1.4251,-.12,-.8507;-1.0169,-.9162,-1.8401;3.0632,-1.7399,1.1409;1.6792,-2.3116,.8977;.5884,.5367,-1.3058;-2.7167,-.264,-.3095;-.485,.7838,-.4904;.2077,-.5338,-2.1294;1.6133,-3.2952,-.2567;4.8712,2.5342,.3962;-3.7364,-.7953,-1.0902;-2.9743,.1293,.998;-5.0117,-.9241,-.5672;-4.2528,.0145,1.5178;5.2207,3.9715,.1154;-5.2651,-.5111,.7315;3.0969,-1.1188,2.0339;3.7935,-2.5398,1.2774;1.3809,-2.8133,1.8228;.9623,-1.5008,.751;-.6451,1.5323,.2675;2.27,-4.1502,-.0844;1.9104,-2.8347,-1.1998;.6,-3.6766,-.3859;.7767,-1.0212,-2.9061;5.7284,1.8785,.2363;4.5449,2.4186,1.4319;-3.5429,-1.1025,-2.1084;-2.1855,.5144,1.6306;-5.8027,-1.3342,-1.1803;-4.4467,.3242,2.5357;5.5638,4.1116,-.9097;4.3714,4.6309,.2953;6.0276,4.276,.7826; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6070298/Gau-291891.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6070298/" chk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/octanol/CONF386 #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 Pyraclofos CONF386 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 35 32 31 16 16 16 14 14 12 12 12 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 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 3 0 1 0 0 0 2 2 0 0 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 5 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 3 9 4 5 6 11 16 8 12 13 14 10 23 24 15 25 26 13 14 17 18 27 31 28 29 30 21 32 33 19 34 20 35 22 36 22 37 38 39 40 1.7306 2.0715 1.835 1.6225 1.5866 1.479 1.3667 1.4473 1.334 1.4078 1.3529 1.3152 1.517 1.0883 1.0917 1.518 1.0938 1.0921 1.3705 1.4033 1.3898 1.3895 1.0772 1.0791 1.0918 1.0908 1.0903 1.5055 1.0911 1.092 1.3844 1.081 1.3849 1.082 1.3861 1.0816 1.3853 1.0816 1.0901 1.0902 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 4 4 5 3 3 8 8 12 7 2 2 2 10 10 23 9 9 9 15 15 25 4 4 13 7 7 17 7 7 11 8 8 11 10 10 10 28 28 29 5 5 5 21 21 32 12 12 19 12 12 20 17 17 22 18 18 22 16 16 16 38 38 39 1 1 19 2 3 3 3 3 3 3 4 5 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 9 4 5 6 5 6 6 11 16 12 13 13 14 10 23 24 23 24 24 15 25 26 25 26 26 13 14 14 17 18 18 11 27 27 11 31 31 28 29 30 29 30 30 21 32 33 32 33 33 19 34 34 20 35 35 22 36 36 22 37 37 38 39 40 39 40 40 19 20 20 101.8573 107.2019 104.9883 113.9532 95.9213 114.4743 118.3298 117.554 119.7162 120.3176 112.556 127.1222 105.9358 114.6528 108.3043 103.3873 112.0169 110.7486 107.1459 113.9378 106.6236 109.9147 109.5157 110.5095 105.9639 127.5478 126.5277 105.9192 119.7581 120.1879 120.0533 105.3906 123.2521 131.3203 110.1978 121.1943 128.6076 111.1797 111.8493 110.9256 107.6457 107.6807 107.3608 108.5323 108.3599 110.1952 111.3497 110.3201 108.0645 119.9512 120.4294 119.6176 120.054 121.0511 118.8889 119.6425 119.6592 120.6937 119.5404 119.6718 120.7833 111.7874 111.4577 108.9237 108.8245 107.852 107.8533 119.658 119.595 120.747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 9 9 9 3 3 3 2 5 6 2 4 6 3 3 3 3 3 12 13 8 8 13 13 8 8 12 12 7 7 2 2 2 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 4 4 14 14 4 4 13 13 7 7 18 18 7 7 17 17 5 5 5 32 32 32 33 33 33 12 12 34 34 12 12 35 35 17 17 36 36 18 18 37 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 9 9 9 4 4 4 5 5 5 11 11 16 16 16 8 8 12 12 12 12 13 13 13 13 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 4 5 6 10 23 24 11 11 11 16 16 16 13 14 21 32 33 14 14 17 18 17 18 11 27 11 27 11 31 15 25 26 15 25 26 15 25 26 28 29 30 28 29 30 28 29 30 7 27 7 27 8 31 8 31 19 34 19 34 20 35 20 35 38 39 40 38 39 40 38 39 40 22 36 22 36 22 37 22 37 1 20 1 20 1 19 1 19 -113.3295 145.4442 14.4112 78.6768 -47.2167 -160.665 80.3054 -171.979 -47.1309 -78.296 172.0971 50.1527 68.1771 -112.7694 -149.5009 89.447 -28.6001 179.5371 0.2325 -26.4712 153.8499 152.7233 -26.9556 -0.1782 177.836 -179.4252 -1.4111 -0.1906 179.9702 61.8362 -177.2341 -62.8126 -174.2235 -53.2938 61.1277 -54.6696 66.26 -179.3184 60.047 -60.3249 179.8402 -59.2557 -179.6276 60.5375 -175.6229 64.0052 -55.8297 179.2619 1.4732 0.0528 -177.7358 -179.1327 0.6912 0.0869 179.9108 -179.2373 0.2744 0.4421 179.9538 178.5372 -2.3569 -1.1408 177.9652 -60.0018 62.0363 -179.0827 59.1891 -178.7727 -59.8918 179.1744 -58.7874 60.0935 0.5097 179.7378 -179.006 0.2222 0.8776 -179.8849 -178.2476 0.9898 179.2348 -0.7752 0.0149 -179.9952 -179.9299 0.0802 0.8414 -179.1486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 638 A 616 A 981 638 2272.2306828439 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= 616 RedAO= T EigKep= 1.29D-06 NBF= 616 NBsUse= 615 1.00D-06 EigRej= 9.35D-07 NBFU= 615 Berny optimization. local minimum Step number 102 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00275 0.00364 0.00470 0.00498 0.00601 0.00705 0.01413 0.01575 0.02097 0.02135 0.02240 0.02244 0.02260 0.02281 0.02284 0.02290 0.02315 0.02328 0.02396 0.02706 0.02795 0.03620 0.03774 0.04653 0.04782 0.05135 0.05390 0.05422 0.05556 0.05594 0.05679 0.05744 0.05970 0.06216 0.08230 0.10980 0.11088 0.12206 0.12573 0.12936 0.13666 0.13924 0.14179 0.14661 0.15461 0.15780 0.15926 0.15958 0.16002 0.16014 0.16061 0.16112 0.16174 0.16257 0.16360 0.18905 0.19743 0.20586 0.21286 0.22039 0.22593 0.22973 0.23288 0.23541 0.24089 0.24701 0.24896 0.25059 0.25325 0.25693 0.27315 0.29716 0.30621 0.31204 0.31854 0.32167 0.34012 0.34326 0.34466 0.34578 0.34613 0.34700 0.34759 0.34801 0.34881 0.34927 0.35115 0.35585 0.35751 0.35788 0.35841 0.35972 0.36001 0.36222 0.36360 0.36564 0.38765 0.42852 0.43476 0.43712 0.44758 0.45936 0.46615 0.47315 0.47967 0.48141 0.49605 0.50744 0.53022 0.55251 0.57684 0.60592 0.71768 -1.80984680e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.33632 3.97354 3.52345 3.08797 3.01591 2.81368 2.61173 2.77810 2.56709 2.68271 2.57575 2.51091 2.88180 2.05880 2.06658 2.88640 2.07352 2.06419 2.60208 2.65860 2.63693 2.63769 2.03403 2.04017 2.06977 2.06409 2.06596 2.85200 2.06615 2.06313 2.62843 2.04438 2.62954 2.04600 2.62962 2.04581 2.62824 2.04575 2.06507 2.06512 2.06712 1.77778 1.87162 1.86194 1.98464 1.66989 2.00353 2.04076 2.10038 2.09925 2.10574 1.95908 2.21784 1.84109 2.02702 1.87123 1.77861 1.94848 1.93810 1.88907 2.00383 1.84866 1.90707 1.91424 1.92700 1.85590 2.23331 2.19243 1.85730 2.09059 2.08990 2.10264 1.84113 2.14844 2.29340 1.92610 2.11515 2.24192 1.93740 1.94599 1.93258 1.88357 1.88263 1.87917 1.87181 1.89451 1.88472 1.94849 1.95594 1.90608 2.09093 2.09497 2.09728 2.09203 2.10490 2.08611 2.08158 2.09689 2.10467 2.08008 2.09703 2.10594 1.93509 1.93401 1.90473 1.90228 1.89383 1.89299 2.08222 2.08199 2.11897 -2.05818 2.45172 0.17604 1.26825 -0.92384 -2.90630 1.02174 2.93188 -1.20146 -1.42358 2.94121 0.81985 1.09723 -2.06514 3.04578 0.93810 -1.12632 -3.09870 0.01044 -0.55027 2.58094 2.62897 -0.52301 -0.01210 3.10952 3.09450 -0.06706 -0.00448 3.13037 1.02969 -3.13862 -1.14588 -3.10112 -0.98624 1.00650 -0.99123 1.12365 3.11639 0.98866 -1.11205 3.07924 -1.08994 3.09253 1.00064 -3.12948 1.05300 -1.03890 3.13265 0.01336 0.00866 -3.11063 -3.12721 0.02174 -0.00270 -3.13693 3.13285 -0.01298 0.00172 3.13907 3.13712 -0.02265 -0.01493 3.10849 -1.06681 1.04796 3.13132 1.00634 3.12111 -1.07872 -3.13227 -1.01750 1.06585 0.00958 3.14028 -3.12776 0.00294 0.01652 3.14038 -3.10709 0.01678 3.13610 -0.00791 0.00545 -3.13856 3.13398 -0.00519 0.01021 -3.12897 -0.00001 0.00000 -0.00000 0.00000 -0.00002 -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 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 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-0.00013 -0.00011 0.00008 0.00004 0.00007 -0.00002 -0.00006 -0.00004 -0.00011 -0.00010 0.00003 0.00003 0.00003 0.00005 -0.00011 -0.00000 -0.00003 0.00017 0.00015 0.00009 -0.00000 -0.00007 -0.00017 0.00008 -0.00000 0.00003 0.00003 0.00004 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00009 0.00010 0.00009 0.00006 0.00007 0.00006 0.00010 0.00010 0.00010 -0.00003 0.00007 -0.00004 0.00006 -0.00003 0.00005 -0.00003 0.00006 -0.00004 -0.00004 -0.00001 -0.00002 0.00003 -0.00000 0.00001 -0.00002 0.00005 0.00007 0.00006 0.00006 0.00007 0.00007 0.00003 0.00005 0.00004 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00004 0.00004 0.00003 0.00001 0.00007 0.00005 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00005 -0.00002 -0.00004 -0.00000 -0.00002 0.00005 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00000 -0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00000 0.00003 -0.00003 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00005 0.00005 0.00004 -0.00017 -0.00017 -0.00017 0.00020 0.00019 0.00024 0.00043 0.00038 0.00039 -0.00018 -0.00016 -0.00041 -0.00041 -0.00040 0.00012 -0.00007 0.00016 0.00017 0.00039 0.00040 0.00004 -0.00011 -0.00017 -0.00032 0.00007 -0.00000 0.00010 0.00013 0.00010 0.00009 0.00011 0.00009 0.00009 0.00012 0.00009 -0.00001 0.00001 -0.00001 -0.00005 -0.00004 -0.00006 0.00001 0.00002 0.00001 0.00002 0.00019 0.00000 0.00017 -0.00006 0.00002 -0.00005 0.00004 -0.00003 -0.00002 -0.00004 -0.00003 0.00004 0.00003 0.00004 0.00004 0.00004 0.00007 0.00005 0.00006 0.00008 0.00007 0.00002 0.00005 0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00004 0.00003 0.00005 0.00003 -0.00004 -0.00002 -0.00005 -0.00003 3.33630 3.97354 3.52346 3.08796 3.01586 2.81367 2.61173 2.77808 2.56710 2.68270 2.57575 2.51089 2.88180 2.05880 2.06658 2.88639 2.07352 2.06420 2.60208 2.65860 2.63694 2.63770 2.03403 2.04016 2.06978 2.06407 2.06596 2.85198 2.06615 2.06314 2.62843 2.04438 2.62954 2.04599 2.62960 2.04581 2.62823 2.04575 2.06507 2.06512 2.06712 1.77778 1.87167 1.86192 1.98460 1.66989 2.00351 2.04081 2.10039 2.09928 2.10573 1.95908 2.21785 1.84110 2.02700 1.87122 1.77863 1.94850 1.93809 1.88906 2.00384 1.84869 1.90709 1.91423 1.92699 1.85585 2.23333 2.19240 1.85731 2.09059 2.08993 2.10261 1.84112 2.14845 2.29339 1.92610 2.11515 2.24191 1.93742 1.94599 1.93260 1.88355 1.88261 1.87917 1.87183 1.89452 1.88473 1.94848 1.95594 1.90606 2.09094 2.09498 2.09725 2.09205 2.10490 2.08609 2.08159 2.09687 2.10468 2.08008 2.09701 2.10595 1.93510 1.93403 1.90472 1.90228 1.89382 1.89297 2.08222 2.08200 2.11896 -2.05813 2.45177 0.17608 1.26808 -0.92401 -2.90647 1.02195 2.93207 -1.20123 -1.42315 2.94159 0.82024 1.09705 -2.06530 3.04537 0.93769 -1.12672 -3.09858 0.01037 -0.55011 2.58111 2.62936 -0.52261 -0.01206 3.10941 3.09433 -0.06738 -0.00441 3.13036 1.02979 -3.13849 -1.14578 -3.10103 -0.98613 1.00658 -0.99114 1.12376 3.11648 0.98866 -1.11205 3.07923 -1.08999 3.09249 1.00059 -3.12947 1.05302 -1.03889 3.13267 0.01354 0.00867 -3.11046 -3.12728 0.02176 -0.00275 -3.13689 3.13282 -0.01301 0.00168 3.13904 3.13716 -0.02262 -0.01489 3.10852 -1.06677 1.04803 3.13137 1.00640 3.12120 -1.07865 -3.13225 -1.01746 1.06588 0.00959 3.14028 -3.12776 0.00293 0.01651 3.14038 -3.10710 0.01678 3.13614 -0.00788 0.00550 -3.13852 3.13394 -0.00522 0.01016 -3.12900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001321 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.049227e-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 R41 1 2 2 3 3 3 4 5 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 3 9 4 5 6 11 16 8 12 13 14 10 23 24 15 25 26 13 14 17 18 27 31 28 29 30 21 32 33 19 34 20 35 22 36 22 37 38 39 40 1.7655 2.1027 1.8645 1.6341 1.5959 1.4889 1.3821 1.4701 1.3584 1.4196 1.363 1.3287 1.525 1.0895 1.0936 1.5274 1.0973 1.0923 1.377 1.4069 1.3954 1.3958 1.0764 1.0796 1.0953 1.0923 1.0933 1.5092 1.0934 1.0918 1.3909 1.0818 1.3915 1.0827 1.3915 1.0826 1.3908 1.0826 1.0928 1.0928 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 2 4 4 5 3 3 8 8 12 7 2 2 2 10 10 23 9 9 9 15 15 25 4 4 13 7 7 17 7 7 11 8 8 11 10 10 10 28 28 29 5 5 5 21 21 32 12 12 19 12 12 20 17 17 22 18 18 22 16 16 16 38 38 39 1 1 19 2 3 3 3 3 3 3 4 5 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 9 4 5 6 5 6 6 11 16 12 13 13 14 10 23 24 23 24 24 15 25 26 25 26 26 13 14 14 17 18 18 11 27 27 11 31 31 28 29 30 29 30 30 21 32 33 32 33 33 19 34 34 20 35 35 22 36 36 22 37 37 38 39 40 39 40 40 19 20 20 101.8594 107.236 106.6811 113.7116 95.6777 114.7941 116.9269 120.343 120.2781 120.6497 112.2472 127.073 105.4867 116.1397 107.2137 101.907 111.6396 111.0447 108.2359 114.8111 105.9202 109.2672 109.6777 110.409 106.3352 127.9591 125.6172 106.4155 119.7819 119.7427 120.4727 105.4888 123.0965 131.4024 110.3574 121.1889 128.4524 111.0046 111.497 110.7288 107.9205 107.8667 107.6686 107.2468 108.5475 107.9863 111.6405 112.0674 109.2103 119.8015 120.0328 120.1653 119.8648 120.6018 119.5254 119.2655 120.1429 120.5887 119.1797 120.1512 120.6613 110.8723 110.8107 109.1328 108.9927 108.5087 108.4602 119.3027 119.2894 121.4078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 9 9 9 3 3 3 2 5 6 2 4 6 3 3 3 3 3 12 13 8 8 13 13 8 8 12 12 7 7 2 2 2 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 4 4 14 14 4 4 13 13 7 7 18 18 7 7 17 17 5 5 5 32 32 32 33 33 33 12 12 34 34 12 12 35 35 17 17 36 36 18 18 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 9 9 9 4 4 4 5 5 5 11 11 16 16 16 8 8 12 12 12 12 13 13 13 13 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 4 5 6 10 23 24 11 11 11 16 16 16 13 14 21 32 33 14 14 17 18 17 18 11 27 11 27 11 31 15 25 26 15 25 26 15 25 26 28 29 30 28 29 30 28 29 30 7 27 7 27 8 31 8 31 19 34 19 34 20 35 20 35 38 39 40 38 39 40 38 39 40 22 36 22 36 22 37 22 37 1 20 1 20 1 19 1 -117.9253 140.4734 10.0863 72.6652 -52.9321 -166.5187 58.5417 167.9846 -68.8389 -81.5653 168.5187 46.9737 62.8667 -118.3237 174.5103 53.7493 -64.5334 -177.5423 0.5984 -31.5281 147.877 150.6288 -29.966 -0.6935 178.1625 177.3017 -3.8424 -0.257 179.3569 58.9969 -179.8294 -65.6539 -177.6812 -56.5075 57.668 -56.7933 64.3804 178.5559 56.6462 -63.7158 176.4276 -62.4488 177.1892 57.3326 -179.3058 60.3322 -59.5243 179.4875 0.7652 0.4962 -178.226 -179.1761 1.2457 -0.1545 -179.7327 179.4992 -0.744 0.0985 179.8553 179.7438 -1.2979 -0.8553 178.1031 -61.1237 60.0438 179.4113 57.659 178.8265 -61.806 -179.466 -58.2986 61.0689 0.5491 179.9248 -179.2074 0.1683 0.9463 179.9308 -178.0233 0.9612 179.6852 -0.4532 0.3125 -179.826 179.5639 -0.2976 0.5847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0439169964 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 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6.540142 5.540998 5.794710 7.617666 6.801619 7.815588 6.788454 1.781266 0.000000 4.879620 7.282851 7.075162 5.901972 8.272320 7.344235 2.658502 2.612445 7.416855 6.277280 4.551744 2.151424 3.944453 3.868389 5.386206 9.648047 1.081841 3.401816 2.148776 3.878208 10.611084 3.384703 8.151038 8.018046 6.892834 5.846023 4.563036 6.141205 4.889222 4.772653 4.496915 9.871932 9.843620 0.000000 4.873132 5.580417 5.235413 5.006385 6.781730 4.684500 2.668364 3.922274 4.788784 3.390625 4.025719 2.158504 2.745104 4.557341 3.487172 7.748239 3.406188 1.082695 3.876919 2.143215 9.099943 3.380093 5.126726 5.562220 3.547306 2.691389 2.351927 4.465641 3.783881 2.844712 5.599445 7.785413 7.609379 4.298925 0.000000 2.871553 9.202587 9.055805 8.068559 10.393180 9.040590 4.581638 4.914368 8.932024 7.562610 6.713149 3.393603 5.794925 6.216795 6.689940 11.688425 2.149166 3.877120 1.082598 3.406479 12.775158 2.154435 9.608724 9.470608 7.871418 7.173056 6.088408 7.341374 6.536928 5.777053 6.910507 11.854696 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6.902018 3.073332 2.511208 10.549601 9.243710 12.738367 11.664621 1.779254 0.000000 14.653763 5.549060 4.764092 5.726352 3.353749 5.264434 9.164193 9.182292 6.668839 7.862236 7.073155 10.428281 7.976085 7.966982 8.779470 2.134588 11.593793 10.636128 12.827231 11.967238 1.093873 12.982458 6.216219 7.128026 8.520274 7.655454 7.998380 9.172835 8.405240 9.683443 7.904029 2.503127 2.503786 11.620629 9.874806 13.737602 12.284972 1.774735 1.774216 0.000000 C14H18ClN2O3PS 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 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.9459,.4896,-.803;2.926,1.1306,1.1948;2.9724,-.1364,-.4827;2.1452,-1.4899,-.0901;4.4106,-.8282,-.4946;2.5304,.5221,-1.7428;-1.335,-1.0964,.3814;-1.0031,-1.6107,1.5941;2.0165,2.6156,.5283;.5202,2.4377,.294;.8215,-1.4109,.2995;-2.674,-.7206,.0965;-.2536,-.9685,-.4384;.3112,-1.8011,1.5511;-.2818,2.0535,1.5359;5.5719,-.1142,-1.0448;-3.7296,-1.4133,.6907;-2.9249,.3474,-.7664;-5.0415,-1.0387,.4201;-4.2364,.7145,-1.0516;6.7873,-.971,-.7866;-5.2809,.0187,-.4523;2.531,2.928,-.3798;2.2065,3.3632,1.3036;.1603,3.3981,-.0957;.3645,1.7055,-.5015;-.3222,-.606,-1.4495;-.1423,2.7882,2.3361;.0194,1.0765,1.9204;-1.3498,2.0053,1.3072;.8467,-2.1977,2.4004;5.6503,.8568,-.5485;5.3982,.0405,-2.1115;-3.5271,-2.2415,1.3566;-2.1072,.9057,-1.2046;-5.8648,-1.573,.8771;-4.4363,1.5428,-1.7194;6.9374,-1.1209,.2854;6.6856,-1.9452,-1.2713;7.671,-.4717,-1.1945; 0.5735255 0.0906387 0.0868089 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= 619 618 619 619 619 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= 616 RedAO= T EigKep= 1.23D-06 NBF= 616 NBsUse= 615 1.00D-06 EigRej= 7.71D-07 NBFU= 615 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= 615 615 615 615 615 MxSgAt= 40 MxSgA2= 40. 1 1.21229423e+00 2.05545167e-01 -8.29849488e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 16 15 8 8 8 7 7 6 6 6 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 -0.014031958 -0.001430991 0.005696874 0.009377205 -0.004214345 -0.005065815 0.003214614 -0.000809809 -0.003843833 0.004338991 0.007384082 -0.003264528 -0.003559747 0.003536463 -0.004458723 -0.003674327 0.003035614 0.009280083 -0.007102549 0.003618054 0.008600526 -0.005762375 -0.014730826 -0.011441606 -0.000143341 -0.002892916 0.006263475 -0.003367893 0.000498921 0.002153201 -0.004769945 -0.004048285 -0.003002356 -0.003468302 0.000245158 0.001630173 0.000765091 0.009783863 0.006699842 0.013275064 -0.000374710 -0.007825021 -0.001402258 -0.002892873 -0.003212232 0.009298313 0.003114914 0.007316480 -0.000399512 -0.001724252 -0.005083323 0.003401982 0.002081271 0.003982372 -0.003136490 -0.002130253 -0.003665022 0.000020230 0.001784887 0.005005370 0.000999059 0.003047850 -0.000406609 0.007132297 0.000583327 -0.002914882 -0.000428834 0.001692069 0.000171794 0.001282430 -0.001130171 -0.000825569 -0.000509403 -0.001029963 0.001890357 -0.000476535 0.001448437 -0.000712808 0.000784261 -0.000802441 -0.000432467 0.001733931 -0.001702228 0.000683941 0.000107482 0.000964922 -0.001081149 -0.002071215 -0.000541108 -0.000199425 0.000548871 -0.000044650 0.000137539 0.000352326 -0.001436708 -0.001668029 -0.002099192 -0.000804000 0.000080668 0.000886988 0.000176168 -0.000333364 0.000859339 0.000169757 -0.000170550 -0.001083340 -0.000275014 -0.000084987 -0.000727359 0.000081983 0.000793724 -0.000050667 -0.000837311 -0.002298710 -0.002236185 0.000182746 0.000000500 0.002122954 0.000422370 0.001604091 0.014730826 0.004152924 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2079.68546480677 -2079.68546576429 -0.000000957525 -2079.68546576965 -0.000000005361 -2079.68546577384 -0.000000004192 -2079.68546577415 -0.000000000305 -2079.68546577425 -0.000000000098 -2079.68546577435 -0.000000000101 -2079.68546577 7 2.073816949817e+03 -9.464334220528e+03 3.030609353943e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245896405 LenY= 4245488723 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) PT950852.600S 2024-02-15T00:40:20.000 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 Cl S P O O O N N C C C 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 0.343044 0.106758 0.106873 -0.154702 -0.100689 -0.331953 0.507151 -0.158040 -0.698778 0.024051 -0.008096 -0.673423 0.053806 -0.398653 -0.597026 -0.183481 -0.064416 0.269342 -0.668955 -0.782104 -0.511876 0.693674 0.242851 0.220048 0.157896 0.176381 0.187145 0.148100 0.153076 0.158509 0.178224 0.195932 0.204545 0.173586 0.175612 0.181299 0.181570 0.165354 0.161106 0.166264 -0.00000 -101.56060 -88.86275 -77.20068 -19.18362 -19.16674 -19.10838 -14.41267 -14.34705 -10.24528 -10.24358 -10.23750 -10.23551 -10.21910 -10.20795 -10.20470 -10.19582 -10.19510 -10.19509 -10.19299 -10.16936 -10.16293 -10.15168 -9.47514 -7.94954 -7.23962 -7.23006 -7.22971 -6.68246 -5.91325 -5.90937 -5.90372 -4.84495 -4.84418 -4.84264 -1.10916 -1.07336 -1.05761 -0.99343 -0.90730 -0.87633 -0.83049 -0.81516 -0.80420 -0.77575 -0.77086 -0.74655 -0.73660 -0.68297 -0.66088 -0.64483 -0.63633 -0.61523 -0.59313 -0.58951 -0.57684 -0.55551 -0.53421 -0.50501 -0.50034 -0.49369 -0.48384 -0.48177 -0.46557 -0.46243 -0.45811 -0.45043 -0.44927 -0.44439 -0.43775 -0.42681 -0.42382 -0.40617 -0.40222 -0.39317 -0.39067 -0.38108 -0.37864 -0.37496 -0.36517 -0.36244 -0.35835 -0.34811 -0.34644 -0.33323 -0.32546 -0.32350 -0.32149 -0.31019 -0.30499 -0.29303 -0.27726 -0.26448 -0.26373 -0.23773 -0.04613 -0.03344 -0.01443 -0.00092 0.00388 0.00525 0.00743 0.01433 0.01896 0.01930 0.02444 0.03279 0.03415 0.03829 0.04001 0.04295 0.04798 0.05140 0.05338 0.05660 0.06131 0.06300 0.06483 0.06963 0.07121 0.07372 0.07648 0.07964 0.08728 0.08799 0.08984 0.09280 0.09559 0.10173 0.10385 0.10753 0.10935 0.11187 0.11880 0.11939 0.12409 0.12667 0.12914 0.13015 0.13383 0.13559 0.13835 0.14186 0.14527 0.14626 0.15048 0.15225 0.15749 0.16157 0.16209 0.16414 0.16617 0.16967 0.17360 0.17475 0.17835 0.18042 0.18394 0.18722 0.18923 0.19186 0.19450 0.19948 0.20079 0.20227 0.20647 0.20822 0.21018 0.21382 0.21541 0.21957 0.22024 0.22220 0.22550 0.22634 0.22990 0.23182 0.23445 0.23630 0.24154 0.24621 0.24981 0.25087 0.25518 0.25731 0.25905 0.26268 0.26735 0.26826 0.27281 0.27872 0.28231 0.28565 0.29048 0.29752 0.29845 0.30168 0.30404 0.30593 0.31300 0.31452 0.32009 0.32189 0.32626 0.32885 0.33296 0.33344 0.33572 0.34085 0.34799 0.35366 0.35793 0.36119 0.36526 0.37097 0.37447 0.37822 0.37965 0.38911 0.39184 0.39947 0.40666 0.41084 0.41805 0.42059 0.42582 0.43088 0.43538 0.44438 0.44592 0.45083 0.45686 0.46372 0.46882 0.47562 0.48034 0.48794 0.49819 0.50439 0.50617 0.52013 0.52961 0.53775 0.53778 0.54859 0.55203 0.55793 0.56302 0.56824 0.57507 0.58338 0.58914 0.59089 0.59986 0.60522 0.60710 0.62512 0.63145 0.63369 0.63865 0.64386 0.64795 0.65128 0.65338 0.66758 0.67142 0.67310 0.68147 0.68284 0.68670 0.69092 0.69503 0.69823 0.70452 0.70740 0.71066 0.72323 0.72677 0.72956 0.73551 0.74199 0.74859 0.75430 0.76121 0.76471 0.77168 0.77971 0.78197 0.79270 0.79370 0.80065 0.80381 0.82587 0.83348 0.84414 0.84713 0.84912 0.85770 0.86090 0.86481 0.87488 0.87851 0.87944 0.88499 0.88966 0.89716 0.90372 0.90532 0.91194 0.92334 0.93262 0.93851 0.94180 0.94953 0.95976 0.96354 0.97501 0.98014 0.98529 0.99022 1.00403 1.00612 1.01983 1.02751 1.03715 1.04334 1.04963 1.05204 1.05849 1.07061 1.07912 1.08115 1.08750 1.09165 1.09962 1.11095 1.12944 1.13453 1.13919 1.16018 1.17006 1.17830 1.18686 1.19504 1.20549 1.21010 1.21451 1.23554 1.24397 1.25809 1.26863 1.27754 1.28917 1.29094 1.29966 1.31445 1.33121 1.34363 1.35967 1.36902 1.38059 1.41375 1.44028 1.45585 1.46196 1.48397 1.48576 1.49836 1.50634 1.51241 1.51778 1.52873 1.53376 1.54585 1.55439 1.56222 1.56666 1.57726 1.59213 1.59710 1.60432 1.61210 1.61522 1.62141 1.62519 1.63099 1.63932 1.64188 1.64549 1.64736 1.65566 1.66954 1.68029 1.68255 1.69088 1.69833 1.70526 1.71873 1.72152 1.73345 1.73858 1.75440 1.75598 1.76018 1.76489 1.77885 1.78410 1.79628 1.80174 1.81288 1.82003 1.83742 1.84165 1.85141 1.85747 1.87096 1.88063 1.89026 1.90811 1.91251 1.92701 1.93488 1.94521 1.96623 1.97136 1.97343 1.98103 1.99491 2.00093 2.00967 2.01989 2.03232 2.05274 2.05829 2.06009 2.07060 2.07716 2.08353 2.09425 2.10051 2.11229 2.12490 2.13727 2.14260 2.17337 2.18701 2.21831 2.24147 2.25627 2.26271 2.26647 2.28071 2.29335 2.31472 2.32435 2.34119 2.34261 2.35794 2.37023 2.39381 2.39942 2.41798 2.42916 2.44488 2.46370 2.47097 2.49910 2.50965 2.52860 2.53097 2.53927 2.54461 2.55701 2.56981 2.57463 2.58449 2.59556 2.61315 2.61816 2.62429 2.63355 2.64898 2.66007 2.66575 2.67112 2.67335 2.69374 2.70220 2.71201 2.72169 2.73503 2.74302 2.75048 2.76055 2.77043 2.77079 2.78495 2.79535 2.79734 2.80611 2.81045 2.81707 2.82368 2.83719 2.85161 2.85461 2.86385 2.87311 2.88535 2.88722 2.90971 2.91424 2.91725 2.92392 2.93692 2.94247 2.94920 2.96750 2.98388 3.01279 3.01892 3.04908 3.06854 3.07029 3.08442 3.09004 3.10743 3.12069 3.17638 3.18562 3.20906 3.23059 3.24914 3.26298 3.28505 3.33231 3.34694 3.36507 3.37600 3.41515 3.44994 3.48933 3.55148 3.57212 3.60330 3.62018 3.70704 3.73279 3.75288 3.76796 3.80443 3.81870 3.82087 3.82957 3.83452 3.85497 3.90313 3.93235 3.98142 3.98796 4.02547 4.08702 4.13197 4.14792 4.17841 4.20573 4.22614 4.24453 4.30759 4.59704 4.83802 5.01003 5.06489 5.07678 5.09318 5.10868 5.13521 5.17186 5.26022 5.44471 5.45264 5.68815 7.30458 7.96939 9.77109 13.95157 14.01986 14.07833 17.38016 17.47447 17.48479 23.56950 23.77448 23.84443 23.85488 23.90776 23.91327 23.95685 23.97348 24.00383 24.01725 24.03345 24.09187 24.13795 24.17023 25.82603 26.11094 26.59308 35.53920 35.57353 49.89723 49.92770 49.95023 163.42180 189.16091 215.76167 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 Cl S P O O O N N C C C 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 0.349203 0.181301 0.026023 -0.158088 -0.130495 -0.349707 0.575254 -0.214091 -0.769925 0.101899 0.129872 -0.722491 -0.090897 -0.243290 -0.629241 -0.165326 -0.060689 0.364523 -0.664159 -1.064059 -0.508212 0.775685 0.249883 0.224422 0.160564 0.153854 0.207577 0.152551 0.159270 0.160455 0.174849 0.195989 0.202414 0.174345 0.183565 0.185296 0.184900 0.162062 0.166123 0.168794 -0.00000 1.01983880e+00 1.14388126e+00 7.29072913e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5922 2.9075 0.0185 3.8953 -143.4727 -146.2456 -158.5032 7.5831 -0.0935 -0.2078 5.9345 3.1616 -9.0960 7.5831 -0.0935 -0.2078 313.2623 33.5563 -5.1206 6.5071 -12.2540 -13.0938 10.8104 -3.4669 7.1200 16.5521 -12816.8178 -1629.7796 -1052.7589 183.2612 -477.7753 38.3840 3.6397 32.6467 1.4078 -2460.4986 -2387.9155 -428.6615 -71.2669 14.7524 -49.0138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2079.6854658 7.343E-9 4.943E-6 6.1743979,-4.5046796,-1.6697183,-0.4271727,5.3905414,-2.708348 C01 [X(C14H18Cl1N2O3P1S1)] 1.2394621 -0.3537865 0.8289496 0.000009799 -0.000000779 -0.000005557 0.000005142 0.000004906 0.000001906 0.000010456 0.000011256 -0.000000822 -0.000003014 -0.000001197 0.000002057 -0.000016701 -0.000013680 0.000002920 -0.000004178 -0.000002844 -0.000004124 -0.000003445 0.000011120 -0.000004020 0.000015728 0.000000350 -0.000002538 0.000001949 -0.000001545 -0.000004402 0.000007418 -0.000001876 -0.000002349 0.000005559 -0.000000135 0.000000460 0.000007838 -0.000001449 0.000002680 0.000004899 -0.000006993 0.000009051 -0.000019127 0.000003679 -0.000005977 -0.000000006 0.000008666 -0.000004390 0.000005189 0.000005131 -0.000002194 0.000001243 -0.000003434 0.000000953 -0.000006182 -0.000000881 0.000001020 0.000001016 -0.000004390 0.000009344 -0.000004434 -0.000004233 -0.000005931 -0.000009568 -0.000002893 0.000005013 -0.000002858 -0.000002191 -0.000001623 0.000003326 -0.000000430 -0.000001525 -0.000001099 0.000000230 0.000004226 -0.000004003 -0.000000244 -0.000001236 -0.000003409 0.000001436 0.000000173 -0.000003511 0.000004459 -0.000004005 0.000000538 -0.000002166 -0.000001585 0.000000406 -0.000005146 0.000007980 0.000002523 -0.000001146 -0.000002319 -0.000000018 -0.000000351 0.000001747 -0.000000371 0.000000165 0.000001336 0.000000806 0.000001958 0.000000688 -0.000001928 -0.000001011 -0.000000944 -0.000001839 -0.000003122 0.000000819 0.000000812 0.000001237 -0.000000806 0.000001214 -0.000000291 -0.000000271 -0.000000052 0.000003061 0.000001947 0.000001045 0.000002901 0.000001517 -0.000001164 0.000001873 0.000000780 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.5192,-2.174,1.0277;3.3885,-.5924,-.0641;2.7141,1.3935,.0859;1.7011,1.657,-1.169;3.8913,2.32,-.4643;2.1548,1.7366,1.4225;-1.3543,-.1172,-1.0922;-.8745,-.5525,-2.2862;2.7373,-1.3386,1.5156;1.2324,-1.5778,1.5752;.5727,.8756,-1.3314;-2.5881,-.6048,-.5869;-.507,.7608,-.4846;.302,.0468,-2.4355;.687,-2.5036,.4896;5.0228,2.675,.4045;-3.6044,-.9678,-1.4714;-2.7711,-.7294,.7913;-4.8096,-1.4555,-.9771;-3.9813,-1.2021,1.2896;6.0161,3.4332,-.4418;-4.9867,-1.563,.3989;3.0763,-.7056,2.3349;3.2871,-2.2828,1.5626;1.0354,-2.0113,2.5637;.7135,-.6168,1.5522;-.728,1.2359,.4556;1.1924,-3.4751,.5118;.8234,-2.0765,-.5064;-.3827,-2.6787,.6319;.9136,-.1314,-3.3071;5.4551,1.7546,.8062;4.6387,3.2806,1.2277;-3.4557,-.8661,-2.5382;-1.9732,-.4773,1.4783;-5.6023,-1.7376,-1.6583;-4.1279,-1.3016,2.3575;6.3805,2.8128,-1.2643;5.5641,4.3393,-.8529;6.869,3.7226,.1791; Gaussian 16 GINC-BELVIS7 APULGAR Optimization Pyraclofos CONF386 octanol EM64L-G16RevC.01 114 C1[X(C14H18ClN2O3PS)] 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 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.5192,-2.174,1.0277;3.3885,-.5924,-.0641;2.7141,1.3935,.0859;1.7011,1.657,-1.169;3.8913,2.32,-.4643;2.1548,1.7366,1.4225;-1.3543,-.1172,-1.0922;-.8745,-.5525,-2.2862;2.7373,-1.3386,1.5156;1.2324,-1.5778,1.5752;.5727,.8756,-1.3314;-2.5881,-.6048,-.5869;-.507,.7608,-.4846;.302,.0468,-2.4355;.687,-2.5036,.4896;5.0228,2.675,.4045;-3.6044,-.9678,-1.4714;-2.7711,-.7294,.7913;-4.8096,-1.4555,-.9771;-3.9813,-1.2021,1.2896;6.0161,3.4332,-.4418;-4.9867,-1.563,.3989;3.0763,-.7056,2.3349;3.2871,-2.2828,1.5626;1.0354,-2.0113,2.5637;.7135,-.6168,1.5522;-.728,1.2359,.4556;1.1924,-3.4751,.5118;.8234,-2.0765,-.5064;-.3827,-2.6787,.6319;.9136,-.1314,-3.3071;5.4551,1.7546,.8062;4.6387,3.2806,1.2277;-3.4557,-.8661,-2.5381;-1.9732,-.4773,1.4783;-5.6023,-1.7376,-1.6583;-4.1279,-1.3016,2.3575;6.3805,2.8128,-1.2643;5.5641,4.3393,-.8529;6.869,3.7226,.1791; Optimization Pyraclofos CONF386 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 35 32 31 16 16 16 14 14 12 12 12 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 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 3 0 1 0 0 0 2 2 0 0 0 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 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/octanol/CONF386/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 5 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 3 9 4 5 6 11 16 8 12 13 14 10 23 24 15 25 26 13 14 17 18 27 31 28 29 30 21 32 33 19 34 20 35 22 36 22 37 38 39 40 1.7655 2.1027 1.8645 1.6341 1.5959 1.4889 1.3821 1.4701 1.3584 1.4196 1.363 1.3287 1.525 1.0895 1.0936 1.5274 1.0973 1.0923 1.377 1.4069 1.3954 1.3958 1.0764 1.0796 1.0953 1.0923 1.0933 1.5092 1.0934 1.0918 1.3909 1.0818 1.3915 1.0827 1.3915 1.0826 1.3908 1.0826 1.0928 1.0928 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 2 2 2 4 4 5 3 3 8 8 12 7 2 2 2 10 10 23 9 9 9 15 15 25 4 4 13 7 7 17 7 7 11 8 8 11 10 10 10 28 28 29 5 5 5 21 21 32 12 12 19 12 12 20 17 17 22 18 18 22 16 16 16 38 38 39 1 1 19 2 3 3 3 3 3 3 4 5 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 9 4 5 6 5 6 6 11 16 12 13 13 14 10 23 24 23 24 24 15 25 26 25 26 26 13 14 14 17 18 18 11 27 27 11 31 31 28 29 30 29 30 30 21 32 33 32 33 33 19 34 34 20 35 35 22 36 36 22 37 37 38 39 40 39 40 40 19 20 20 101.8594 107.236 106.6811 113.7116 95.6777 114.7941 116.9269 120.343 120.2781 120.6497 112.2472 127.073 105.4867 116.1397 107.2137 101.907 111.6396 111.0447 108.2359 114.8111 105.9202 109.2672 109.6777 110.409 106.3352 127.9591 125.6172 106.4155 119.7819 119.7427 120.4727 105.4888 123.0965 131.4024 110.3574 121.1889 128.4524 111.0046 111.497 110.7288 107.9205 107.8667 107.6686 107.2468 108.5475 107.9863 111.6405 112.0674 109.2103 119.8015 120.0328 120.1653 119.8648 120.6018 119.5254 119.2655 120.1429 120.5887 119.1797 120.1512 120.6613 110.8723 110.8107 109.1328 108.9927 108.5087 108.4602 119.3027 119.2894 121.4078 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 9 9 9 3 3 3 2 5 6 2 4 6 3 3 3 3 3 12 13 8 8 13 13 8 8 12 12 7 7 2 2 2 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 4 4 14 14 4 4 13 13 7 7 18 18 7 7 17 17 5 5 5 32 32 32 33 33 33 12 12 34 34 12 12 35 35 17 17 36 36 18 18 37 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 9 9 9 4 4 4 5 5 5 11 11 16 16 16 8 8 12 12 12 12 13 13 13 13 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 4 5 6 10 23 24 11 11 11 16 16 16 13 14 21 32 33 14 14 17 18 17 18 11 27 11 27 11 31 15 25 26 15 25 26 15 25 26 28 29 30 28 29 30 28 29 30 7 27 7 27 8 31 8 31 19 34 19 34 20 35 20 35 38 39 40 38 39 40 38 39 40 22 36 22 36 22 37 22 37 1 20 1 20 1 19 1 19 -117.9253 140.4734 10.0863 72.6652 -52.9321 -166.5187 58.5417 167.9846 -68.8389 -81.5653 168.5187 46.9737 62.8667 -118.3237 174.5103 53.7493 -64.5334 -177.5423 0.5984 -31.5281 147.877 150.6288 -29.966 -0.6935 178.1625 177.3017 -3.8424 -0.257 179.3569 58.9969 -179.8294 -65.6539 -177.6812 -56.5075 57.668 -56.7933 64.3804 178.5559 56.6462 -63.7158 176.4276 -62.4488 177.1892 57.3326 -179.3058 60.3322 -59.5243 179.4875 0.7652 0.4962 -178.226 -179.1761 1.2457 -0.1545 -179.7327 179.4992 -0.744 0.0985 179.8553 179.7438 -1.2979 -0.8553 178.1031 -61.1237 60.0438 179.4113 57.659 178.8265 -61.806 -179.466 -58.2986 61.0689 0.5491 179.9248 -179.2074 0.1683 0.9463 179.9308 -178.0233 0.9612 179.6852 -0.4532 0.3125 -179.826 179.5639 -0.2976 0.5847 -179.2768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00104 0.00231 0.00285 0.00333 0.00418 0.00469 0.00512 0.01078 0.01341 0.01477 0.01638 0.01746 0.01826 0.01832 0.02139 0.02298 0.02547 0.02609 0.02689 0.02817 0.02876 0.02928 0.03442 0.03765 0.04039 0.04255 0.04315 0.04432 0.04491 0.04537 0.04573 0.05234 0.05492 0.05724 0.06232 0.07290 0.08764 0.09511 0.09904 0.10594 0.10733 0.10809 0.11201 0.11499 0.11528 0.11841 0.12111 0.12143 0.12265 0.12474 0.12542 0.12746 0.13383 0.13435 0.13932 0.14149 0.15410 0.15823 0.16400 0.16548 0.16835 0.17346 0.17643 0.18467 0.18953 0.19322 0.20038 0.21685 0.21915 0.23058 0.23695 0.24686 0.25262 0.26121 0.26612 0.28527 0.28794 0.29403 0.31228 0.31268 0.31773 0.32025 0.32806 0.32919 0.33179 0.33451 0.33531 0.33537 0.33572 0.33969 0.34229 0.34367 0.34668 0.34819 0.35727 0.36059 0.36216 0.36242 0.36552 0.37001 0.37787 0.38423 0.38752 0.41007 0.41437 0.42124 0.44718 0.46746 0.46754 0.47968 0.51055 0.56144 0.58445 0.71908 Angle between quadratic step and forces= 75.44 degrees. 1 2 0.00058619 0.00000020 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.33632 3.97354 3.52345 3.08797 3.01591 2.81368 2.61173 2.77810 2.56709 2.68271 2.57575 2.51091 2.88180 2.05880 2.06658 2.88640 2.07352 2.06419 2.60208 2.65860 2.63693 2.63769 2.03403 2.04017 2.06977 2.06409 2.06596 2.85200 2.06615 2.06313 2.62843 2.04438 2.62954 2.04600 2.62962 2.04581 2.62824 2.04575 2.06507 2.06512 2.06712 1.77778 1.87162 1.86194 1.98464 1.66989 2.00353 2.04076 2.10038 2.09925 2.10574 1.95908 2.21784 1.84109 2.02702 1.87123 1.77861 1.94848 1.93810 1.88907 2.00383 1.84866 1.90707 1.91424 1.92700 1.85590 2.23331 2.19243 1.85730 2.09059 2.08990 2.10264 1.84113 2.14844 2.29340 1.92610 2.11515 2.24192 1.93740 1.94599 1.93258 1.88357 1.88263 1.87917 1.87181 1.89451 1.88472 1.94849 1.95594 1.90608 2.09093 2.09497 2.09728 2.09203 2.10490 2.08611 2.08158 2.09689 2.10467 2.08008 2.09703 2.10594 1.93509 1.93401 1.90473 1.90228 1.89383 1.89299 2.08222 2.08199 2.11897 -2.05818 2.45172 0.17604 1.26825 -0.92384 -2.90630 1.02174 2.93188 -1.20146 -1.42358 2.94121 0.81985 1.09723 -2.06514 3.04578 0.93810 -1.12632 -3.09870 0.01044 -0.55027 2.58094 2.62897 -0.52301 -0.01210 3.10952 3.09450 -0.06706 -0.00448 3.13037 1.02969 -3.13862 -1.14588 -3.10112 -0.98624 1.00650 -0.99123 1.12365 3.11639 0.98866 -1.11205 3.07924 -1.08994 3.09253 1.00064 -3.12948 1.05300 -1.03890 3.13265 0.01336 0.00866 -3.11063 -3.12721 0.02174 -0.00270 -3.13693 3.13285 -0.01298 0.00172 3.13907 3.13712 -0.02265 -0.01493 3.10849 -1.06681 1.04796 3.13132 1.00634 3.12111 -1.07872 -3.13227 -1.01750 1.06585 0.00958 3.14028 -3.12776 0.00294 0.01652 3.14038 -3.10709 0.01678 3.13610 -0.00791 0.00545 -3.13856 3.13398 -0.00519 0.01021 -3.12897 -0.00001 0.00000 -0.00000 0.00000 -0.00002 -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 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 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 -0.00005 0.00001 0.00000 0.00000 -0.00007 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00003 -0.00000 -0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00006 -0.00008 -0.00000 -0.00001 -0.00005 0.00008 -0.00003 0.00002 -0.00003 -0.00001 0.00003 0.00001 -0.00000 -0.00003 0.00005 0.00002 -0.00001 -0.00003 0.00000 0.00005 0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 -0.00000 -0.00002 0.00006 -0.00004 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00003 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00024 -0.00024 -0.00022 0.00045 0.00038 0.00045 0.00033 0.00029 0.00033 -0.00046 -0.00044 -0.00086 -0.00088 -0.00086 0.00023 -0.00007 0.00033 0.00030 0.00068 0.00066 0.00002 -0.00017 -0.00031 -0.00050 0.00009 -0.00001 0.00005 0.00006 0.00006 0.00003 0.00004 0.00003 -0.00000 0.00001 0.00001 0.00015 0.00015 0.00014 0.00010 0.00010 0.00010 0.00016 0.00016 0.00015 0.00005 0.00026 0.00003 0.00025 -0.00010 0.00002 -0.00008 0.00004 -0.00006 -0.00005 -0.00003 -0.00003 0.00006 0.00002 0.00003 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00004 0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00001 0.00003 0.00005 0.00006 0.00003 0.00010 0.00007 -0.00006 -0.00003 -0.00007 -0.00005 -0.00005 0.00001 0.00000 0.00000 -0.00007 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00003 -0.00000 -0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00006 -0.00008 -0.00000 -0.00001 -0.00005 0.00008 -0.00003 0.00002 -0.00003 -0.00001 0.00003 0.00001 -0.00000 -0.00003 0.00005 0.00002 -0.00001 -0.00003 0.00000 0.00005 0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 -0.00000 -0.00002 0.00006 -0.00004 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00003 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00024 -0.00024 -0.00022 0.00045 0.00038 0.00045 0.00033 0.00029 0.00033 -0.00046 -0.00044 -0.00086 -0.00088 -0.00086 0.00023 -0.00007 0.00033 0.00030 0.00068 0.00066 0.00002 -0.00017 -0.00031 -0.00050 0.00009 -0.00001 0.00005 0.00006 0.00006 0.00003 0.00004 0.00003 -0.00000 0.00001 0.00001 0.00015 0.00015 0.00014 0.00010 0.00010 0.00010 0.00016 0.00016 0.00015 0.00005 0.00026 0.00003 0.00025 -0.00010 0.00002 -0.00008 0.00004 -0.00006 -0.00005 -0.00003 -0.00003 0.00006 0.00002 0.00003 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00004 0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00001 0.00003 0.00005 0.00006 0.00003 0.00010 0.00007 -0.00006 -0.00003 -0.00007 -0.00005 3.33627 3.97355 3.52345 3.08798 3.01584 2.81367 2.61171 2.77812 2.56711 2.68270 2.57575 2.51087 2.88180 2.05880 2.06658 2.88640 2.07352 2.06419 2.60208 2.65861 2.63694 2.63770 2.03403 2.04016 2.06978 2.06407 2.06596 2.85197 2.06615 2.06313 2.62842 2.04438 2.62954 2.04600 2.62960 2.04581 2.62822 2.04575 2.06507 2.06512 2.06712 1.77779 1.87168 1.86186 1.98464 1.66988 2.00348 2.04084 2.10035 2.09927 2.10570 1.95907 2.21787 1.84110 2.02702 1.87121 1.77866 1.94850 1.93809 1.88904 2.00384 1.84870 1.90709 1.91422 1.92699 1.85587 2.23332 2.19243 1.85730 2.09057 2.08996 2.10261 1.84113 2.14844 2.29340 1.92611 2.11514 2.24191 1.93741 1.94600 1.93259 1.88356 1.88261 1.87917 1.87183 1.89453 1.88469 1.94849 1.95595 1.90607 2.09094 2.09498 2.09725 2.09205 2.10492 2.08607 2.08159 2.09686 2.10468 2.08009 2.09700 2.10595 1.93510 1.93405 1.90472 1.90228 1.89382 1.89297 2.08223 2.08201 2.11894 -2.05817 2.45175 0.17603 1.26801 -0.92408 -2.90652 1.02219 2.93226 -1.20102 -1.42325 2.94150 0.82017 1.09677 -2.06558 3.04492 0.93723 -1.12718 -3.09847 0.01037 -0.54994 2.58124 2.62965 -0.52235 -0.01208 3.10935 3.09419 -0.06756 -0.00439 3.13035 1.02974 -3.13855 -1.14582 -3.10109 -0.98620 1.00653 -0.99123 1.12366 3.11639 0.98881 -1.11190 3.07939 -1.08984 3.09264 1.00074 -3.12932 1.05315 -1.03874 3.13270 0.01362 0.00869 -3.11038 -3.12731 0.02176 -0.00278 -3.13689 3.13280 -0.01304 0.00169 3.13904 3.13718 -0.02263 -0.01489 3.10848 -1.06683 1.04798 3.13132 1.00635 3.12115 -1.07869 -3.13227 -1.01747 1.06587 0.00958 3.14024 -3.12777 0.00289 0.01651 3.14040 -3.10706 0.01682 3.13616 -0.00788 0.00555 -3.13849 3.13392 -0.00522 0.01013 -3.12902 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.002554 0.000586 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.504956e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 981 638 94 94 2280.2697982660 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 -0.0467328524 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.092396 0.000000 9.943193 2.102709 0.000000 9.331385 3.021234 1.634086 0.000000 11.436830 2.982446 1.595949 2.394432 0.000000 9.522888 3.025940 1.488935 2.632071 2.629862 0.000000 5.949824 4.876226 4.496866 3.533970 5.818144 4.698228 0.000000 6.743451 4.807524 4.721347 3.572555 5.855159 5.307522 1.358445 0.000000 9.306882 1.864531 3.083715 4.153824 4.317107 3.131273 5.003386 5.302472 0.000000 7.793681 2.882257 3.638968 4.267752 5.140267 3.443686 3.992397 4.516636 1.524982 0.000000 8.072205 3.419003 2.619569 1.382067 3.721711 3.290532 2.180889 2.246190 4.206317 3.860308 0.000000 4.530202 5.999457 5.706023 4.883802 7.110017 5.658077 1.419627 2.413909 5.772212 4.496316 3.568841 0.000000 6.859028 4.145253 3.331833 2.479365 4.666582 3.416726 1.363027 2.259482 4.351283 3.568869 1.376959 2.491210 0.000000 7.965829 3.944500 3.740224 2.480745 4.683613 4.601305 2.138874 1.328718 4.843721 4.426148 1.406872 3.492093 2.229399 0.000000 7.233753 3.355237 4.411307 4.592349 5.868968 4.582958 3.516295 3.734990 2.571662 1.527419 3.840295 3.935793 3.609825 3.899943 0.000000 12.534735 3.683296 2.659731 3.813957 1.470105 3.184791 7.120706 7.241167 4.750552 5.815890 5.104365 8.346625 5.918951 6.104059 6.754623 0.000000 4.024469 7.143034 6.922742 5.927004 8.246830 6.989719 2.435235 2.879073 7.019759 5.748758 4.567971 1.395403 3.681813 4.149581 4.961922 9.550853 0.000000 4.023738 6.220311 5.923851 5.434924 7.433987 5.544721 2.435098 3.619313 5.589160 4.166808 4.273541 1.395805 2.995806 4.523155 3.898404 8.513872 2.422992 0.000000 2.730963 8.293831 8.114924 7.218936 9.498582 8.028001 3.707182 4.244338 7.948731 6.560029 5.876116 2.410595 4.864818 5.523781 5.784655 10.753893 1.390903 2.794530 0.000000 2.730178 7.517926 7.281093 6.819720 8.801140 6.804760 3.708236 4.781273 6.723811 5.235004 5.650262 2.412223 4.367080 5.812304 4.911947 9.843287 2.796411 1.391491 2.426485 0.000000 13.810668 4.822103 3.916950 4.722655 2.398868 4.611338 8.206814 8.171154 6.111702 7.215464 6.079754 9.505750 7.049479 6.934990 8.032012 1.509213 10.629405 9.801244 11.890419 11.154952 0.000000 1.765502 8.444056 8.254797 7.586431 9.728484 7.933208 4.184322 5.014185 7.807567 6.329382 6.312575 2.764700 5.123352 6.212614 5.751910 10.869811 2.400695 2.399518 1.391535 1.390805 12.113326 0.000000 9.794758 2.421924 3.097667 4.444098 4.201692 2.765104 5.632168 6.081614 1.089470 2.176664 4.712660 6.374293 4.789524 5.569547 3.513759 4.352498 7.693392 6.047769 8.585918 7.151835 5.786435 8.336378 0.000000 9.821467 2.348148 4.003031 5.049600 5.065461 4.178161 5.768944 5.926681 1.093585 2.172377 5.071279 6.477163 5.277253 5.506635 2.821447 5.379014 7.643789 6.301620 8.525887 7.353418 6.643638 8.386239 1.768767 0.000000 7.710869 3.802128 4.533267 5.275660 6.007135 4.074550 4.760721 5.412711 2.108914 1.097261 4.870308 5.003416 4.399517 5.455874 2.160021 6.521018 6.236931 4.390300 6.856395 5.238894 7.967679 6.415114 2.433585 2.479157 0.000000 7.416987 3.125542 3.192784 3.681095 4.773885 2.762683 3.393905 4.154415 2.148966 1.092322 3.249946 3.934002 2.745191 4.063502 2.165596 5.542910 5.283005 3.568555 6.132314 4.738465 6.963970 5.892226 2.490587 3.065777 1.752528 0.000000 6.744816 4.534176 3.465447 2.952467 4.833200 3.081521 2.149101 3.276732 4.445234 3.607392 2.239405 2.816873 1.076362 3.291388 3.998412 5.928389 4.104074 2.854752 5.094636 4.150111 7.149605 5.096474 4.666217 5.452313 4.254206 2.590977 0.000000 7.837548 3.669394 5.118598 5.424164 6.466813 5.377391 4.509353 4.543381 2.821082 2.175306 4.765431 4.872120 4.671509 4.677996 1.095278 7.246195 5.764467 4.829732 6.505331 5.704272 8.479525 6.469203 3.813462 2.629333 2.525366 3.079166 5.087653 0.000000 7.501787 2.996308 3.995783 3.892036 5.361225 4.475731 2.987440 2.893637 2.880213 2.179177 3.075399 3.716285 3.133763 2.915832 1.092272 6.406369 4.665442 4.052096 5.686657 5.203434 7.571348 5.902671 3.876533 3.223794 3.078112 2.525981 3.782090 1.768873 0.000000 6.169880 4.365720 5.145025 5.136482 6.667547 5.153477 3.236982 3.643874 3.508730 2.170324 4.171349 3.263441 3.618275 4.160112 1.093260 7.611452 4.210750 3.087019 4.866431 3.944986 8.913693 4.743010 4.331049 3.806655 2.487671 2.510001 3.933753 1.769066 1.764410 0.000000 8.843600 4.105471 4.132766 2.896565 4.791425 5.234395 3.170118 2.101615 5.295449 5.102006 2.243637 4.459351 3.283407 1.079609 4.482619 6.207907 4.947926 5.543634 6.319587 6.799726 6.852204 7.113272 6.069541 5.828882 6.165698 4.887641 4.326947 5.083514 3.411097 4.866722 0.000000 12.604179 3.245975 2.856974 4.243021 2.092655 3.357407 7.312665 7.412704 4.178215 5.433891 5.401752 8.497033 6.180622 6.322935 6.400529 1.093357 9.730017 8.593081 10.901722 9.900557 2.165690 10.963749 3.748076 4.644609 6.066646 5.353730 6.214682 6.753228 6.152395 7.332403 6.411040 0.000000 12.421415 4.269911 2.927304 4.124314 2.084315 2.931238 7.269333 7.578583 5.003589 5.943747 5.372627 8.403317 5.979969 6.533279 7.044013 1.091763 9.658342 8.436644 10.796385 9.716154 2.169733 10.807274 4.422344 5.735028 6.540142 5.540998 5.794710 7.617666 6.801619 7.815588 6.788454 1.781266 0.000000 4.879620 7.282851 7.075162 5.901972 8.272320 7.344235 2.658502 2.612445 7.416855 6.277280 4.551744 2.151424 3.944453 3.868389 5.386206 9.648047 1.081841 3.401816 2.148776 3.878208 10.611084 3.384703 8.151038 8.018046 6.892834 5.846023 4.563036 6.141205 4.889222 4.772653 4.496915 9.871932 9.843620 0.000000 4.873132 5.580417 5.235413 5.006385 6.781730 4.684500 2.668364 3.922274 4.788784 3.390625 4.025719 2.158504 2.745104 4.557341 3.487172 7.748239 3.406188 1.082695 3.876919 2.143215 9.099943 3.380093 5.126726 5.562220 3.547306 2.691389 2.351927 4.465641 3.783881 2.844712 5.599445 7.785413 7.609379 4.298925 0.000000 2.871553 9.202587 9.055805 8.068559 10.393180 9.040590 4.581638 4.914368 8.932024 7.562610 6.713149 3.393603 5.794925 6.216795 6.689940 11.688425 2.149166 3.877120 1.082598 3.406479 12.775158 2.154435 9.608724 9.470608 7.871418 7.173056 6.088408 7.341374 6.536928 5.777053 6.910507 11.854696 11.763897 2.478161 4.959481 0.000000 2.871842 7.928734 7.696566 7.427462 9.240551 7.041098 4.582192 5.719295 6.916760 5.424117 6.359595 3.395010 5.044039 6.664526 5.302589 10.166844 3.878950 2.149757 3.407028 1.082566 11.539375 2.154511 7.228838 7.521806 5.215960 4.955506 4.649300 6.036245 5.772206 4.347497 7.672992 10.177468 9.956291 4.960761 2.468865 4.300065 0.000000 14.018686 4.689121 4.156946 4.820990 2.660591 5.121917 8.272962 8.062499 6.183476 7.337807 6.122706 9.621573 7.228871 6.780181 7.984772 2.155719 10.678707 10.026244 11.979939 11.402161 1.092789 12.293444 6.020928 6.597383 8.154518 7.197924 7.481679 8.343175 7.440486 8.915921 6.536723 2.502663 3.076145 10.578692 9.387848 12.823748 11.852156 0.000000 13.855198 5.447667 4.204978 4.713588 2.650825 4.855471 8.232997 8.212127 6.770509 7.724749 6.094283 9.538010 7.056933 6.972804 8.509648 2.154969 10.611801 9.893041 11.883135 11.243359 1.092816 12.154245 6.465499 7.407520 8.515466 7.340059 7.136828 9.057524 7.984771 9.317838 6.902018 3.073332 2.511208 10.549601 9.243710 12.738367 11.664621 1.779254 0.000000 14.653763 5.549060 4.764092 5.726352 3.353749 5.264434 9.164193 9.182292 6.668839 7.862236 7.073155 10.428281 7.976085 7.966982 8.779470 2.134588 11.593793 10.636128 12.827231 11.967238 1.093873 12.982458 6.216219 7.128026 8.520274 7.655454 7.998380 9.172835 8.405240 9.683443 7.904029 2.503127 2.503786 11.620629 9.874806 13.737602 12.284972 1.774735 1.774216 0.000000 C14H18ClN2O3PS 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 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.9459,.4896,-.803;2.926,1.1306,1.1948;2.9724,-.1364,-.4827;2.1452,-1.4899,-.0901;4.4106,-.8282,-.4946;2.5304,.5221,-1.7428;-1.335,-1.0964,.3814;-1.0031,-1.6107,1.5941;2.0165,2.6156,.5283;.5202,2.4377,.294;.8215,-1.4109,.2995;-2.674,-.7206,.0965;-.2536,-.9685,-.4384;.3112,-1.8011,1.5511;-.2818,2.0535,1.5359;5.5719,-.1142,-1.0448;-3.7296,-1.4133,.6907;-2.9249,.3474,-.7664;-5.0415,-1.0387,.4201;-4.2364,.7145,-1.0516;6.7873,-.971,-.7866;-5.2809,.0187,-.4523;2.531,2.928,-.3798;2.2065,3.3632,1.3036;.1603,3.3981,-.0957;.3645,1.7055,-.5015;-.3222,-.606,-1.4495;-.1423,2.7882,2.3361;.0194,1.0765,1.9204;-1.3498,2.0053,1.3072;.8467,-2.1977,2.4004;5.6503,.8568,-.5485;5.3982,.0405,-2.1115;-3.5271,-2.2415,1.3566;-2.1072,.9057,-1.2046;-5.8648,-1.573,.8771;-4.4363,1.5428,-1.7194;6.9374,-1.1209,.2854;6.6856,-1.9452,-1.2713;7.671,-.4717,-1.1945; 0.5735255 0.0906387 0.0868089 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= 616 RedAO= T EigKep= 1.23D-06 NBF= 616 NBsUse= 615 1.00D-06 EigRej= 7.71D-07 NBFU= 615 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= 615 615 615 615 615 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2079.68546577437 -2079.68546577 1 2.073816949133e+03 -9.464334210310e+03 3.030609344408e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245896405 LenY= 4245488723 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. 12425 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 750000000 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= 4.90D-14 1.00D-09 XBig12= 3.17D+02 1.06D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.90D-14 1.00D-09 XBig12= 4.12D+01 1.07D+00. 120 vectors produced by pass 2 Test12= 4.90D-14 1.00D-09 XBig12= 4.27D-01 6.53D-02. 120 vectors produced by pass 3 Test12= 4.90D-14 1.00D-09 XBig12= 2.31D-03 5.15D-03. 120 vectors produced by pass 4 Test12= 4.90D-14 1.00D-09 XBig12= 6.50D-06 2.99D-04. 110 vectors produced by pass 5 Test12= 4.90D-14 1.00D-09 XBig12= 1.17D-08 1.32D-05. 41 vectors produced by pass 6 Test12= 4.90D-14 1.00D-09 XBig12= 1.71D-11 3.96D-07. 4 vectors produced by pass 7 Test12= 4.90D-14 1.00D-09 XBig12= 2.29D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 755 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 424.965 -27.038 282.547 9.378 -33.350 277.934 435.737 -30.475 322.997 13.370 -46.249 334.979 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT98427.800S 2024-02-15T01:49:40.000 -101.56060 -88.86275 -77.20068 -19.18362 -19.16674 -19.10838 -14.41267 -14.34705 -10.24528 -10.24358 -10.23750 -10.23551 -10.21910 -10.20795 -10.20470 -10.19582 -10.19510 -10.19509 -10.19299 -10.16936 -10.16293 -10.15168 -9.47514 -7.94954 -7.23962 -7.23006 -7.22971 -6.68246 -5.91325 -5.90937 -5.90372 -4.84495 -4.84418 -4.84264 -1.10916 -1.07336 -1.05761 -0.99343 -0.90730 -0.87633 -0.83049 -0.81516 -0.80420 -0.77575 -0.77086 -0.74655 -0.73660 -0.68297 -0.66088 -0.64483 -0.63633 -0.61523 -0.59313 -0.58951 -0.57684 -0.55551 -0.53421 -0.50501 -0.50034 -0.49369 -0.48384 -0.48177 -0.46557 -0.46243 -0.45811 -0.45043 -0.44927 -0.44439 -0.43775 -0.42681 -0.42382 -0.40617 -0.40222 -0.39317 -0.39067 -0.38108 -0.37864 -0.37496 -0.36517 -0.36244 -0.35835 -0.34811 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S P O O O N N C C C 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 0.349203 0.181301 0.026023 -0.158088 -0.130495 -0.349707 0.575254 -0.214091 -0.769925 0.101899 0.129872 -0.722492 -0.090897 -0.243290 -0.629241 -0.165326 -0.060689 0.364523 -0.664159 -1.064059 -0.508212 0.775686 0.249883 0.224422 0.160564 0.153853 0.207577 0.152551 0.159270 0.160455 0.174848 0.195989 0.202414 0.174345 0.183565 0.185295 0.184900 0.162062 0.166123 0.168794 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl S P O O O N N C C C C C C C C C C C C C C 0.349203 0.181301 0.026023 -0.158088 -0.130495 -0.349707 0.575254 -0.214091 -0.295620 0.416316 0.129872 -0.722492 0.116680 -0.068442 -0.156966 0.233077 0.113656 0.548088 -0.478863 -0.879158 -0.011234 0.775686 0.00000 1.01983819e+00 1.14388112e+00 7.29015228e-03 4.24964682e+02 -2.70382357e+01 2.82547204e+02 9.37834309e+00 -3.33497184e+01 2.77934258e+02 -3.8341 0.0020 0.0022 0.0022 7.0427 8.4646 20.0538 25.0122 29.8123 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 19.8624 24.5659 29.7789 40.9189 59.7257 61.2271 67.5422 77.0164 88.0097 98.0635 117.8486 157.1115 167.2506 174.7894 206.0442 225.9049 236.4526 253.1341 267.8681 275.4683 305.9476 322.1907 331.7554 340.7212 362.5385 383.2718 418.4005 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.5192,-2.174,1.0277;3.3885,-.5924,-.0641;2.7141,1.3935,.0859;1.7011,1.657,-1.169;3.8913,2.32,-.4643;2.1548,1.7366,1.4225;-1.3543,-.1172,-1.0922;-.8745,-.5525,-2.2862;2.7373,-1.3386,1.5156;1.2324,-1.5778,1.5752;.5727,.8756,-1.3314;-2.5881,-.6048,-.5869;-.507,.7608,-.4846;.302,.0468,-2.4355;.687,-2.5036,.4896;5.0228,2.675,.4045;-3.6044,-.9678,-1.4714;-2.7711,-.7294,.7913;-4.8096,-1.4555,-.9771;-3.9813,-1.2021,1.2896;6.0161,3.4332,-.4418;-4.9867,-1.563,.3989;3.0763,-.7056,2.3349;3.2871,-2.2828,1.5626;1.0354,-2.0113,2.5637;.7135,-.6168,1.5522;-.728,1.2359,.4556;1.1924,-3.4751,.5118;.8234,-2.0765,-.5064;-.3827,-2.6787,.6319;.9136,-.1314,-3.3071;5.4551,1.7546,.8062;4.6387,3.2806,1.2277;-3.4557,-.8661,-2.5382;-1.9732,-.4773,1.4783;-5.6023,-1.7376,-1.6583;-4.1279,-1.3016,2.3575;6.3805,2.8128,-1.2643;5.5641,4.3393,-.8529;6.869,3.7226,.1791; Gaussian 16 15-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H18ClN2O3PS)] 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 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.5192,-2.174,1.0277;3.3885,-.5924,-.0641;2.7141,1.3935,.0859;1.7011,1.657,-1.169;3.8913,2.32,-.4643;2.1548,1.7366,1.4225;-1.3543,-.1172,-1.0922;-.8745,-.5525,-2.2862;2.7373,-1.3386,1.5156;1.2324,-1.5778,1.5752;.5727,.8756,-1.3314;-2.5881,-.6048,-.5869;-.507,.7608,-.4846;.302,.0468,-2.4355;.687,-2.5036,.4896;5.0228,2.675,.4045;-3.6044,-.9678,-1.4714;-2.7711,-.7294,.7913;-4.8096,-1.4555,-.9771;-3.9813,-1.2021,1.2896;6.0161,3.4332,-.4418;-4.9867,-1.563,.3989;3.0763,-.7056,2.3349;3.2871,-2.2828,1.5626;1.0354,-2.0113,2.5637;.7135,-.6168,1.5522;-.728,1.2359,.4556;1.1924,-3.4751,.5118;.8234,-2.0765,-.5064;-.3827,-2.6787,.6319;.9136,-.1314,-3.3071;5.4551,1.7546,.8062;4.6387,3.2806,1.2277;-3.4557,-.8661,-2.5381;-1.9732,-.4773,1.4783;-5.6023,-1.7376,-1.6583;-4.1279,-1.3016,2.3575;6.3805,2.8128,-1.2643;5.5641,4.3393,-.8529;6.869,3.7226,.1791; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/octanol/CONF #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 Pyraclofos CONF386 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 35 32 31 16 16 16 14 14 12 12 12 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 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 3 0 1 0 0 0 2 2 0 0 0 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 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 981 638 94 94 2280.2697982660 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 -0.0467328524 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.092396 0.000000 9.943193 2.102709 0.000000 9.331385 3.021234 1.634086 0.000000 11.436830 2.982446 1.595949 2.394432 0.000000 9.522888 3.025940 1.488935 2.632071 2.629862 0.000000 5.949824 4.876226 4.496866 3.533970 5.818144 4.698228 0.000000 6.743451 4.807524 4.721347 3.572555 5.855159 5.307522 1.358445 0.000000 9.306882 1.864531 3.083715 4.153824 4.317107 3.131273 5.003386 5.302472 0.000000 7.793681 2.882257 3.638968 4.267752 5.140267 3.443686 3.992397 4.516636 1.524982 0.000000 8.072205 3.419003 2.619569 1.382067 3.721711 3.290532 2.180889 2.246190 4.206317 3.860308 0.000000 4.530202 5.999457 5.706023 4.883802 7.110017 5.658077 1.419627 2.413909 5.772212 4.496316 3.568841 0.000000 6.859028 4.145253 3.331833 2.479365 4.666582 3.416726 1.363027 2.259482 4.351283 3.568869 1.376959 2.491210 0.000000 7.965829 3.944500 3.740224 2.480745 4.683613 4.601305 2.138874 1.328718 4.843721 4.426148 1.406872 3.492093 2.229399 0.000000 7.233753 3.355237 4.411307 4.592349 5.868968 4.582958 3.516295 3.734990 2.571662 1.527419 3.840295 3.935793 3.609825 3.899943 0.000000 12.534735 3.683296 2.659731 3.813957 1.470105 3.184791 7.120706 7.241167 4.750552 5.815890 5.104365 8.346625 5.918951 6.104059 6.754623 0.000000 4.024469 7.143034 6.922742 5.927004 8.246830 6.989719 2.435235 2.879073 7.019759 5.748758 4.567971 1.395403 3.681813 4.149581 4.961922 9.550853 0.000000 4.023738 6.220311 5.923851 5.434924 7.433987 5.544721 2.435098 3.619313 5.589160 4.166808 4.273541 1.395805 2.995806 4.523155 3.898404 8.513872 2.422992 0.000000 2.730963 8.293831 8.114924 7.218936 9.498582 8.028001 3.707182 4.244338 7.948731 6.560029 5.876116 2.410595 4.864818 5.523781 5.784655 10.753893 1.390903 2.794530 0.000000 2.730178 7.517926 7.281093 6.819720 8.801140 6.804760 3.708236 4.781273 6.723811 5.235004 5.650262 2.412223 4.367080 5.812304 4.911947 9.843287 2.796411 1.391491 2.426485 0.000000 13.810668 4.822103 3.916950 4.722655 2.398868 4.611338 8.206814 8.171154 6.111702 7.215464 6.079754 9.505750 7.049479 6.934990 8.032012 1.509213 10.629405 9.801244 11.890419 11.154952 0.000000 1.765502 8.444056 8.254797 7.586431 9.728484 7.933208 4.184322 5.014185 7.807567 6.329382 6.312575 2.764700 5.123352 6.212614 5.751910 10.869811 2.400695 2.399518 1.391535 1.390805 12.113326 0.000000 9.794758 2.421924 3.097667 4.444098 4.201692 2.765104 5.632168 6.081614 1.089470 2.176664 4.712660 6.374293 4.789524 5.569547 3.513759 4.352498 7.693392 6.047769 8.585918 7.151835 5.786435 8.336378 0.000000 9.821467 2.348148 4.003031 5.049600 5.065461 4.178161 5.768944 5.926681 1.093585 2.172377 5.071279 6.477163 5.277253 5.506635 2.821447 5.379014 7.643789 6.301620 8.525887 7.353418 6.643638 8.386239 1.768767 0.000000 7.710869 3.802128 4.533267 5.275660 6.007135 4.074550 4.760721 5.412711 2.108914 1.097261 4.870308 5.003416 4.399517 5.455874 2.160021 6.521018 6.236931 4.390300 6.856395 5.238894 7.967679 6.415114 2.433585 2.479157 0.000000 7.416987 3.125542 3.192784 3.681095 4.773885 2.762683 3.393905 4.154415 2.148966 1.092322 3.249946 3.934002 2.745191 4.063502 2.165596 5.542910 5.283005 3.568555 6.132314 4.738465 6.963970 5.892226 2.490587 3.065777 1.752528 0.000000 6.744816 4.534176 3.465447 2.952467 4.833200 3.081521 2.149101 3.276732 4.445234 3.607392 2.239405 2.816873 1.076362 3.291388 3.998412 5.928389 4.104074 2.854752 5.094636 4.150111 7.149605 5.096474 4.666217 5.452313 4.254206 2.590977 0.000000 7.837548 3.669394 5.118598 5.424164 6.466813 5.377391 4.509353 4.543381 2.821082 2.175306 4.765431 4.872120 4.671509 4.677996 1.095278 7.246195 5.764467 4.829732 6.505331 5.704272 8.479525 6.469203 3.813462 2.629333 2.525366 3.079166 5.087653 0.000000 7.501787 2.996308 3.995783 3.892036 5.361225 4.475731 2.987440 2.893637 2.880213 2.179177 3.075399 3.716285 3.133763 2.915832 1.092272 6.406369 4.665442 4.052096 5.686657 5.203434 7.571348 5.902671 3.876533 3.223794 3.078112 2.525981 3.782090 1.768873 0.000000 6.169880 4.365720 5.145025 5.136482 6.667547 5.153477 3.236982 3.643874 3.508730 2.170324 4.171349 3.263441 3.618275 4.160112 1.093260 7.611452 4.210750 3.087019 4.866431 3.944986 8.913693 4.743010 4.331049 3.806655 2.487671 2.510001 3.933753 1.769066 1.764410 0.000000 8.843600 4.105471 4.132766 2.896565 4.791425 5.234395 3.170118 2.101615 5.295449 5.102006 2.243637 4.459351 3.283407 1.079609 4.482619 6.207907 4.947926 5.543634 6.319587 6.799726 6.852204 7.113272 6.069541 5.828882 6.165698 4.887641 4.326947 5.083514 3.411097 4.866722 0.000000 12.604179 3.245975 2.856974 4.243021 2.092655 3.357407 7.312665 7.412704 4.178215 5.433891 5.401752 8.497033 6.180622 6.322935 6.400529 1.093357 9.730017 8.593081 10.901722 9.900557 2.165690 10.963749 3.748076 4.644609 6.066646 5.353730 6.214682 6.753228 6.152395 7.332403 6.411040 0.000000 12.421415 4.269911 2.927304 4.124314 2.084315 2.931238 7.269333 7.578583 5.003589 5.943747 5.372627 8.403317 5.979969 6.533279 7.044013 1.091763 9.658342 8.436644 10.796385 9.716154 2.169733 10.807274 4.422344 5.735028 6.540142 5.540998 5.794710 7.617666 6.801619 7.815588 6.788454 1.781266 0.000000 4.879620 7.282851 7.075162 5.901972 8.272320 7.344235 2.658502 2.612445 7.416855 6.277280 4.551744 2.151424 3.944453 3.868389 5.386206 9.648047 1.081841 3.401816 2.148776 3.878208 10.611084 3.384703 8.151038 8.018046 6.892834 5.846023 4.563036 6.141205 4.889222 4.772653 4.496915 9.871932 9.843620 0.000000 4.873132 5.580417 5.235413 5.006385 6.781730 4.684500 2.668364 3.922274 4.788784 3.390625 4.025719 2.158504 2.745104 4.557341 3.487172 7.748239 3.406188 1.082695 3.876919 2.143215 9.099943 3.380093 5.126726 5.562220 3.547306 2.691389 2.351927 4.465641 3.783881 2.844712 5.599445 7.785413 7.609379 4.298925 0.000000 2.871553 9.202587 9.055805 8.068559 10.393180 9.040590 4.581638 4.914368 8.932024 7.562610 6.713149 3.393603 5.794925 6.216795 6.689940 11.688425 2.149166 3.877120 1.082598 3.406479 12.775158 2.154435 9.608724 9.470608 7.871418 7.173056 6.088408 7.341374 6.536928 5.777053 6.910507 11.854696 11.763897 2.478161 4.959481 0.000000 2.871842 7.928734 7.696566 7.427462 9.240551 7.041098 4.582192 5.719295 6.916760 5.424117 6.359595 3.395010 5.044039 6.664526 5.302589 10.166844 3.878950 2.149757 3.407028 1.082566 11.539375 2.154511 7.228838 7.521806 5.215960 4.955506 4.649300 6.036245 5.772206 4.347497 7.672992 10.177468 9.956291 4.960761 2.468865 4.300065 0.000000 14.018686 4.689121 4.156946 4.820990 2.660591 5.121917 8.272962 8.062499 6.183476 7.337807 6.122706 9.621573 7.228871 6.780181 7.984772 2.155719 10.678707 10.026244 11.979939 11.402161 1.092789 12.293444 6.020928 6.597383 8.154518 7.197924 7.481679 8.343175 7.440486 8.915921 6.536723 2.502663 3.076145 10.578692 9.387848 12.823748 11.852156 0.000000 13.855198 5.447667 4.204978 4.713588 2.650825 4.855471 8.232997 8.212127 6.770509 7.724749 6.094283 9.538010 7.056933 6.972804 8.509648 2.154969 10.611801 9.893041 11.883135 11.243359 1.092816 12.154245 6.465499 7.407520 8.515466 7.340059 7.136828 9.057524 7.984771 9.317838 6.902018 3.073332 2.511208 10.549601 9.243710 12.738367 11.664621 1.779254 0.000000 14.653763 5.549060 4.764092 5.726352 3.353749 5.264434 9.164193 9.182292 6.668839 7.862236 7.073155 10.428281 7.976085 7.966982 8.779470 2.134588 11.593793 10.636128 12.827231 11.967238 1.093873 12.982458 6.216219 7.128026 8.520274 7.655454 7.998380 9.172835 8.405240 9.683443 7.904029 2.503127 2.503786 11.620629 9.874806 13.737602 12.284972 1.774735 1.774216 0.000000 C14H18ClN2O3PS 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 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.9459,.4896,-.803;2.926,1.1306,1.1948;2.9724,-.1364,-.4827;2.1452,-1.4899,-.0901;4.4106,-.8282,-.4946;2.5304,.5221,-1.7428;-1.335,-1.0964,.3814;-1.0031,-1.6107,1.5941;2.0165,2.6156,.5283;.5202,2.4377,.294;.8215,-1.4109,.2995;-2.674,-.7206,.0965;-.2536,-.9685,-.4384;.3112,-1.8011,1.5511;-.2818,2.0535,1.5359;5.5719,-.1142,-1.0448;-3.7296,-1.4133,.6907;-2.9249,.3474,-.7664;-5.0415,-1.0387,.4201;-4.2364,.7145,-1.0516;6.7873,-.971,-.7866;-5.2809,.0187,-.4523;2.531,2.928,-.3798;2.2065,3.3632,1.3036;.1603,3.3981,-.0957;.3645,1.7055,-.5015;-.3222,-.606,-1.4495;-.1423,2.7882,2.3361;.0194,1.0765,1.9204;-1.3498,2.0053,1.3072;.8467,-2.1977,2.4004;5.6503,.8568,-.5485;5.3982,.0405,-2.1115;-3.5271,-2.2415,1.3566;-2.1072,.9057,-1.2046;-5.8648,-1.573,.8771;-4.4363,1.5428,-1.7194;6.9374,-1.1209,.2854;6.6856,-1.9452,-1.2713;7.671,-.4717,-1.1945; 0.5735255 0.0906387 0.0868089 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= 616 RedAO= T EigKep= 1.23D-06 NBF= 616 NBsUse= 615 1.00D-06 EigRej= 7.71D-07 NBFU= 615 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= 615 615 615 615 615 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2079.68546577420 -2079.68546577428 -0.000000000078 -2079.68546577418 0.000000000099 -2079.68546577 3 2.073816949340e+03 -9.464334210534e+03 3.030609344425e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245896405 LenY= 4245488723 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. PT2062.500S 2024-02-15T01:51:11.000 -101.56060 -88.86275 -77.20068 -19.18362 -19.16674 -19.10838 -14.41267 -14.34705 -10.24528 -10.24358 -10.23750 -10.23551 -10.21910 -10.20795 -10.20470 -10.19582 -10.19510 -10.19509 -10.19299 -10.16936 -10.16293 -10.15168 -9.47514 -7.94954 -7.23962 -7.23006 -7.22971 -6.68246 -5.91325 -5.90937 -5.90372 -4.84495 -4.84418 -4.84264 -1.10916 -1.07336 -1.05761 -0.99343 -0.90730 -0.87633 -0.83049 -0.81516 -0.80420 -0.77575 -0.77086 -0.74655 -0.73660 -0.68297 -0.66088 -0.64483 -0.63633 -0.61523 -0.59313 -0.58951 -0.57684 -0.55551 -0.53421 -0.50501 -0.50034 -0.49369 -0.48384 -0.48177 -0.46557 -0.46243 -0.45811 -0.45043 -0.44927 -0.44439 -0.43775 -0.42681 -0.42382 -0.40617 -0.40222 -0.39317 -0.39067 -0.38108 -0.37864 -0.37496 -0.36517 -0.36244 -0.35835 -0.34811 -0.34644 -0.33323 -0.32546 -0.32350 -0.32149 -0.31019 -0.30499 -0.29303 -0.27726 -0.26448 -0.26373 -0.23773 -0.04613 -0.03344 -0.01443 -0.00092 0.00388 0.00525 0.00743 0.01433 0.01896 0.01930 0.02444 0.03279 0.03415 0.03829 0.04001 0.04295 0.04798 0.05140 0.05338 0.05660 0.06131 0.06300 0.06483 0.06963 0.07121 0.07372 0.07648 0.07964 0.08728 0.08799 0.08984 0.09280 0.09559 0.10173 0.10385 0.10753 0.10935 0.11187 0.11880 0.11939 0.12409 0.12667 0.12914 0.13015 0.13383 0.13559 0.13835 0.14186 0.14527 0.14626 0.15048 0.15225 0.15749 0.16157 0.16209 0.16414 0.16617 0.16967 0.17360 0.17475 0.17835 0.18042 0.18394 0.18722 0.18923 0.19186 0.19450 0.19948 0.20079 0.20227 0.20647 0.20822 0.21018 0.21382 0.21541 0.21957 0.22024 0.22220 0.22550 0.22634 0.22990 0.23182 0.23445 0.23630 0.24154 0.24621 0.24981 0.25087 0.25518 0.25731 0.25905 0.26268 0.26735 0.26826 0.27281 0.27872 0.28231 0.28565 0.29048 0.29752 0.29845 0.30168 0.30404 0.30593 0.31300 0.31452 0.32009 0.32189 0.32626 0.32885 0.33296 0.33344 0.33572 0.34085 0.34799 0.35366 0.35793 0.36119 0.36526 0.37097 0.37447 0.37822 0.37965 0.38911 0.39184 0.39947 0.40666 0.41084 0.41805 0.42059 0.42582 0.43088 0.43538 0.44438 0.44592 0.45083 0.45686 0.46372 0.46882 0.47562 0.48034 0.48794 0.49819 0.50439 0.50617 0.52013 0.52961 0.53775 0.53778 0.54859 0.55203 0.55793 0.56302 0.56824 0.57507 0.58338 0.58914 0.59089 0.59986 0.60522 0.60710 0.62512 0.63145 0.63369 0.63865 0.64386 0.64795 0.65128 0.65338 0.66758 0.67142 0.67310 0.68147 0.68284 0.68670 0.69092 0.69503 0.69823 0.70452 0.70740 0.71066 0.72323 0.72677 0.72956 0.73551 0.74199 0.74859 0.75430 0.76121 0.76471 0.77168 0.77971 0.78197 0.79270 0.79370 0.80065 0.80381 0.82587 0.83348 0.84414 0.84713 0.84912 0.85770 0.86090 0.86481 0.87488 0.87851 0.87944 0.88499 0.88966 0.89716 0.90372 0.90532 0.91194 0.92334 0.93262 0.93851 0.94180 0.94953 0.95976 0.96354 0.97501 0.98014 0.98529 0.99022 1.00403 1.00612 1.01983 1.02751 1.03715 1.04334 1.04963 1.05204 1.05849 1.07061 1.07912 1.08115 1.08750 1.09165 1.09962 1.11095 1.12944 1.13453 1.13919 1.16018 1.17006 1.17830 1.18686 1.19504 1.20549 1.21010 1.21451 1.23554 1.24397 1.25809 1.26863 1.27754 1.28917 1.29094 1.29966 1.31445 1.33121 1.34363 1.35967 1.36902 1.38059 1.41375 1.44028 1.45585 1.46196 1.48397 1.48576 1.49836 1.50634 1.51241 1.51778 1.52873 1.53376 1.54585 1.55439 1.56222 1.56666 1.57726 1.59213 1.59710 1.60432 1.61210 1.61522 1.62141 1.62519 1.63099 1.63932 1.64188 1.64549 1.64736 1.65566 1.66954 1.68029 1.68255 1.69088 1.69833 1.70526 1.71873 1.72152 1.73345 1.73858 1.75440 1.75598 1.76018 1.76489 1.77885 1.78410 1.79628 1.80174 1.81288 1.82003 1.83742 1.84165 1.85141 1.85747 1.87096 1.88063 1.89026 1.90811 1.91251 1.92701 1.93488 1.94521 1.96623 1.97136 1.97343 1.98103 1.99491 2.00093 2.00967 2.01989 2.03232 2.05274 2.05829 2.06009 2.07060 2.07716 2.08353 2.09425 2.10051 2.11229 2.12490 2.13727 2.14260 2.17337 2.18701 2.21831 2.24147 2.25627 2.26271 2.26647 2.28071 2.29335 2.31472 2.32435 2.34119 2.34261 2.35794 2.37023 2.39381 2.39942 2.41798 2.42916 2.44488 2.46370 2.47097 2.49910 2.50965 2.52860 2.53097 2.53927 2.54461 2.55701 2.56981 2.57463 2.58449 2.59556 2.61315 2.61816 2.62429 2.63355 2.64898 2.66007 2.66575 2.67112 2.67335 2.69374 2.70220 2.71201 2.72169 2.73503 2.74302 2.75048 2.76055 2.77043 2.77079 2.78495 2.79535 2.79734 2.80611 2.81045 2.81707 2.82368 2.83719 2.85161 2.85461 2.86385 2.87311 2.88535 2.88722 2.90971 2.91424 2.91725 2.92392 2.93692 2.94247 2.94920 2.96750 2.98388 3.01279 3.01892 3.04908 3.06854 3.07029 3.08442 3.09004 3.10743 3.12069 3.17638 3.18562 3.20906 3.23059 3.24914 3.26298 3.28505 3.33231 3.34694 3.36507 3.37600 3.41515 3.44994 3.48933 3.55148 3.57212 3.60330 3.62018 3.70704 3.73279 3.75288 3.76796 3.80443 3.81870 3.82087 3.82957 3.83452 3.85497 3.90313 3.93235 3.98142 3.98796 4.02547 4.08702 4.13197 4.14792 4.17841 4.20573 4.22614 4.24453 4.30759 4.59704 4.83802 5.01003 5.06489 5.07678 5.09318 5.10868 5.13521 5.17186 5.26022 5.44471 5.45264 5.68815 7.30458 7.96939 9.77109 13.95157 14.01986 14.07833 17.38016 17.47447 17.48479 23.56950 23.77448 23.84443 23.85488 23.90776 23.91327 23.95685 23.97348 24.00383 24.01725 24.03345 24.09187 24.13795 24.17023 25.82603 26.11094 26.59308 35.53920 35.57353 49.89723 49.92770 49.95023 163.42180 189.16091 215.76167 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 Cl S P O O O N N C C C 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 0.349203 0.181301 0.026023 -0.158088 -0.130495 -0.349707 0.575254 -0.214091 -0.769925 0.101899 0.129872 -0.722491 -0.090897 -0.243290 -0.629241 -0.165326 -0.060689 0.364523 -0.664159 -1.064059 -0.508212 0.775685 0.249883 0.224422 0.160564 0.153854 0.207577 0.152551 0.159270 0.160455 0.174849 0.195989 0.202414 0.174345 0.183565 0.185295 0.184900 0.162062 0.166123 0.168794 -0.00000 2.5922 2.9075 0.0185 3.8953 -143.4727 -146.2456 -158.5032 7.5831 -0.0935 -0.2078 5.9345 3.1616 -9.0960 7.5831 -0.0935 -0.2078 313.2622 33.5563 -5.1206 6.5071 -12.2541 -13.0938 10.8104 -3.4669 7.1200 16.5521 -12816.8177 -1629.7796 -1052.7589 183.2611 -477.7753 38.3840 3.6397 32.6467 1.4078 -2460.4987 -2387.9156 -428.6615 -71.2669 14.7524 -49.0138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 APULGAR 2024-02-15T00:00:00.000 0 Wavefunction Pyraclofos CONF386 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2079.6854658 RMSD=4.632e-10 Dipole=1.2394618,-0.3537864,0.8289497 Quadrupole=6.1744009,-4.5046805,-1.6697205,-0.4271684,5.390536,-2.7083496 PG=C01 [X(C14H18Cl1N2O3P1S1)] 0 -6.5191681258 -2.1740286657 1.0277130284 0 3.3885470918 -0.5924135385 -0.0641332501 0 2.7140651275 1.3935257699 0.0858869008 0 1.7010988443 1.6569514108 -1.1690007503 0 3.8913440057 2.3199743443 -0.4643498704 0 2.1547515181 1.7365570483 1.4224585852 0 -1.3543202615 -0.117156462 -1.0921991255 0 -0.874454412 -0.5524777474 -2.2861832253 0 2.7372978166 -1.3386405578 1.5155803352 0 1.2323630583 -1.5777827851 1.5751729231 0 0.5727445144 0.8755657739 -1.3313652355 0 -2.5880816778 -0.6048108918 -0.5868606458 0 -0.506996939 0.7607515557 -0.4846111765 0 0.3019817902 0.0468405951 -2.4355350166 0 0.6870101215 -2.5036123446 0.4896137942 0 5.0228342193 2.6750281037 0.4044854392 0 -3.6044187731 -0.9678152166 -1.4714143736 0 -2.7711441486 -0.7294271238 0.7912648065 0 -4.8095795553 -1.4554871638 -0.9770724809 0 -3.9813254001 -1.2020917137 1.2895586905 0 6.0161275677 3.4332362386 -0.4418077136 0 -4.9867479848 -1.5630164932 0.3989431979 0 3.0762580368 -0.705586956 2.3349051954 0 3.2871213434 -2.282788351 1.5625643225 0 1.0354124386 -2.0113149237 2.563728464 0 0.7135146576 -0.6168265666 1.5522254947 0 -0.7279984655 1.2358921006 0.4555779906 0 1.1924035728 -3.4750631566 0.5118350951 0 0.8234366472 -2.0764910519 -0.5063844134 0 -0.3827167257 -2.6787097992 0.6318898194 0 0.9136077145 -0.1314353236 -3.3071356562 0 5.455066903 1.7545771913 0.8062013186 0 4.6387121786 3.2806280534 1.2276771653 0 -3.4557391873 -0.8660880807 -2.5381502735 0 -1.9732376553 -0.4772927148 1.4782892808 0 -5.6022682297 -1.7376128735 -1.6582980049 0 -4.1279282041 -1.3016416992 2.357522005 0 6.3805033373 2.8128227086 -1.2643075567 0 5.5641430722 4.33928359 -0.8529452138 0 6.8689565071 3.7226384271 0.1790680305 Gaussian 16 15-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H18ClN2O3PS)] 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 0 342.6531609999998 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oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/octanol/CONF #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 Pyraclofos CONF386 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 35 32 31 16 16 16 14 14 12 12 12 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 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 3 0 1 0 0 0 2 2 0 0 0 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 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 981 638 94 94 2280.2697982660 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 -0.0467328524 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.092396 0.000000 9.943193 2.102709 0.000000 9.331385 3.021234 1.634086 0.000000 11.436830 2.982446 1.595949 2.394432 0.000000 9.522888 3.025940 1.488935 2.632071 2.629862 0.000000 5.949824 4.876226 4.496866 3.533970 5.818144 4.698228 0.000000 6.743451 4.807524 4.721347 3.572555 5.855159 5.307522 1.358445 0.000000 9.306882 1.864531 3.083715 4.153824 4.317107 3.131273 5.003386 5.302472 0.000000 7.793681 2.882257 3.638968 4.267752 5.140267 3.443686 3.992397 4.516636 1.524982 0.000000 8.072205 3.419003 2.619569 1.382067 3.721711 3.290532 2.180889 2.246190 4.206317 3.860308 0.000000 4.530202 5.999457 5.706023 4.883802 7.110017 5.658077 1.419627 2.413909 5.772212 4.496316 3.568841 0.000000 6.859028 4.145253 3.331833 2.479365 4.666582 3.416726 1.363027 2.259482 4.351283 3.568869 1.376959 2.491210 0.000000 7.965829 3.944500 3.740224 2.480745 4.683613 4.601305 2.138874 1.328718 4.843721 4.426148 1.406872 3.492093 2.229399 0.000000 7.233753 3.355237 4.411307 4.592349 5.868968 4.582958 3.516295 3.734990 2.571662 1.527419 3.840295 3.935793 3.609825 3.899943 0.000000 12.534735 3.683296 2.659731 3.813957 1.470105 3.184791 7.120706 7.241167 4.750552 5.815890 5.104365 8.346625 5.918951 6.104059 6.754623 0.000000 4.024469 7.143034 6.922742 5.927004 8.246830 6.989719 2.435235 2.879073 7.019759 5.748758 4.567971 1.395403 3.681813 4.149581 4.961922 9.550853 0.000000 4.023738 6.220311 5.923851 5.434924 7.433987 5.544721 2.435098 3.619313 5.589160 4.166808 4.273541 1.395805 2.995806 4.523155 3.898404 8.513872 2.422992 0.000000 2.730963 8.293831 8.114924 7.218936 9.498582 8.028001 3.707182 4.244338 7.948731 6.560029 5.876116 2.410595 4.864818 5.523781 5.784655 10.753893 1.390903 2.794530 0.000000 2.730178 7.517926 7.281093 6.819720 8.801140 6.804760 3.708236 4.781273 6.723811 5.235004 5.650262 2.412223 4.367080 5.812304 4.911947 9.843287 2.796411 1.391491 2.426485 0.000000 13.810668 4.822103 3.916950 4.722655 2.398868 4.611338 8.206814 8.171154 6.111702 7.215464 6.079754 9.505750 7.049479 6.934990 8.032012 1.509213 10.629405 9.801244 11.890419 11.154952 0.000000 1.765502 8.444056 8.254797 7.586431 9.728484 7.933208 4.184322 5.014185 7.807567 6.329382 6.312575 2.764700 5.123352 6.212614 5.751910 10.869811 2.400695 2.399518 1.391535 1.390805 12.113326 0.000000 9.794758 2.421924 3.097667 4.444098 4.201692 2.765104 5.632168 6.081614 1.089470 2.176664 4.712660 6.374293 4.789524 5.569547 3.513759 4.352498 7.693392 6.047769 8.585918 7.151835 5.786435 8.336378 0.000000 9.821467 2.348148 4.003031 5.049600 5.065461 4.178161 5.768944 5.926681 1.093585 2.172377 5.071279 6.477163 5.277253 5.506635 2.821447 5.379014 7.643789 6.301620 8.525887 7.353418 6.643638 8.386239 1.768767 0.000000 7.710869 3.802128 4.533267 5.275660 6.007135 4.074550 4.760721 5.412711 2.108914 1.097261 4.870308 5.003416 4.399517 5.455874 2.160021 6.521018 6.236931 4.390300 6.856395 5.238894 7.967679 6.415114 2.433585 2.479157 0.000000 7.416987 3.125542 3.192784 3.681095 4.773885 2.762683 3.393905 4.154415 2.148966 1.092322 3.249946 3.934002 2.745191 4.063502 2.165596 5.542910 5.283005 3.568555 6.132314 4.738465 6.963970 5.892226 2.490587 3.065777 1.752528 0.000000 6.744816 4.534176 3.465447 2.952467 4.833200 3.081521 2.149101 3.276732 4.445234 3.607392 2.239405 2.816873 1.076362 3.291388 3.998412 5.928389 4.104074 2.854752 5.094636 4.150111 7.149605 5.096474 4.666217 5.452313 4.254206 2.590977 0.000000 7.837548 3.669394 5.118598 5.424164 6.466813 5.377391 4.509353 4.543381 2.821082 2.175306 4.765431 4.872120 4.671509 4.677996 1.095278 7.246195 5.764467 4.829732 6.505331 5.704272 8.479525 6.469203 3.813462 2.629333 2.525366 3.079166 5.087653 0.000000 7.501787 2.996308 3.995783 3.892036 5.361225 4.475731 2.987440 2.893637 2.880213 2.179177 3.075399 3.716285 3.133763 2.915832 1.092272 6.406369 4.665442 4.052096 5.686657 5.203434 7.571348 5.902671 3.876533 3.223794 3.078112 2.525981 3.782090 1.768873 0.000000 6.169880 4.365720 5.145025 5.136482 6.667547 5.153477 3.236982 3.643874 3.508730 2.170324 4.171349 3.263441 3.618275 4.160112 1.093260 7.611452 4.210750 3.087019 4.866431 3.944986 8.913693 4.743010 4.331049 3.806655 2.487671 2.510001 3.933753 1.769066 1.764410 0.000000 8.843600 4.105471 4.132766 2.896565 4.791425 5.234395 3.170118 2.101615 5.295449 5.102006 2.243637 4.459351 3.283407 1.079609 4.482619 6.207907 4.947926 5.543634 6.319587 6.799726 6.852204 7.113272 6.069541 5.828882 6.165698 4.887641 4.326947 5.083514 3.411097 4.866722 0.000000 12.604179 3.245975 2.856974 4.243021 2.092655 3.357407 7.312665 7.412704 4.178215 5.433891 5.401752 8.497033 6.180622 6.322935 6.400529 1.093357 9.730017 8.593081 10.901722 9.900557 2.165690 10.963749 3.748076 4.644609 6.066646 5.353730 6.214682 6.753228 6.152395 7.332403 6.411040 0.000000 12.421415 4.269911 2.927304 4.124314 2.084315 2.931238 7.269333 7.578583 5.003589 5.943747 5.372627 8.403317 5.979969 6.533279 7.044013 1.091763 9.658342 8.436644 10.796385 9.716154 2.169733 10.807274 4.422344 5.735028 6.540142 5.540998 5.794710 7.617666 6.801619 7.815588 6.788454 1.781266 0.000000 4.879620 7.282851 7.075162 5.901972 8.272320 7.344235 2.658502 2.612445 7.416855 6.277280 4.551744 2.151424 3.944453 3.868389 5.386206 9.648047 1.081841 3.401816 2.148776 3.878208 10.611084 3.384703 8.151038 8.018046 6.892834 5.846023 4.563036 6.141205 4.889222 4.772653 4.496915 9.871932 9.843620 0.000000 4.873132 5.580417 5.235413 5.006385 6.781730 4.684500 2.668364 3.922274 4.788784 3.390625 4.025719 2.158504 2.745104 4.557341 3.487172 7.748239 3.406188 1.082695 3.876919 2.143215 9.099943 3.380093 5.126726 5.562220 3.547306 2.691389 2.351927 4.465641 3.783881 2.844712 5.599445 7.785413 7.609379 4.298925 0.000000 2.871553 9.202587 9.055805 8.068559 10.393180 9.040590 4.581638 4.914368 8.932024 7.562610 6.713149 3.393603 5.794925 6.216795 6.689940 11.688425 2.149166 3.877120 1.082598 3.406479 12.775158 2.154435 9.608724 9.470608 7.871418 7.173056 6.088408 7.341374 6.536928 5.777053 6.910507 11.854696 11.763897 2.478161 4.959481 0.000000 2.871842 7.928734 7.696566 7.427462 9.240551 7.041098 4.582192 5.719295 6.916760 5.424117 6.359595 3.395010 5.044039 6.664526 5.302589 10.166844 3.878950 2.149757 3.407028 1.082566 11.539375 2.154511 7.228838 7.521806 5.215960 4.955506 4.649300 6.036245 5.772206 4.347497 7.672992 10.177468 9.956291 4.960761 2.468865 4.300065 0.000000 14.018686 4.689121 4.156946 4.820990 2.660591 5.121917 8.272962 8.062499 6.183476 7.337807 6.122706 9.621573 7.228871 6.780181 7.984772 2.155719 10.678707 10.026244 11.979939 11.402161 1.092789 12.293444 6.020928 6.597383 8.154518 7.197924 7.481679 8.343175 7.440486 8.915921 6.536723 2.502663 3.076145 10.578692 9.387848 12.823748 11.852156 0.000000 13.855198 5.447667 4.204978 4.713588 2.650825 4.855471 8.232997 8.212127 6.770509 7.724749 6.094283 9.538010 7.056933 6.972804 8.509648 2.154969 10.611801 9.893041 11.883135 11.243359 1.092816 12.154245 6.465499 7.407520 8.515466 7.340059 7.136828 9.057524 7.984771 9.317838 6.902018 3.073332 2.511208 10.549601 9.243710 12.738367 11.664621 1.779254 0.000000 14.653763 5.549060 4.764092 5.726352 3.353749 5.264434 9.164193 9.182292 6.668839 7.862236 7.073155 10.428281 7.976085 7.966982 8.779470 2.134588 11.593793 10.636128 12.827231 11.967238 1.093873 12.982458 6.216219 7.128026 8.520274 7.655454 7.998380 9.172835 8.405240 9.683443 7.904029 2.503127 2.503786 11.620629 9.874806 13.737602 12.284972 1.774735 1.774216 0.000000 C14H18ClN2O3PS 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 0 342.6531609999998 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0.5735255 0.0906387 0.0868089 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= 616 RedAO= T EigKep= 1.23D-06 NBF= 616 NBsUse= 615 1.00D-06 EigRej= 7.71D-07 NBFU= 615 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= 615 615 615 615 615 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2079.68546577420 -2079.68546577434 -0.000000000137 -2079.68546577426 0.000000000077 -2079.68546577 3 2.073816949340e+03 -9.464334210534e+03 3.030609344425e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245896405 LenY= 4245488723 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 4.6668 265.67 0.6169 0.000 94 95 0.69646 -2079.51396297 2 Singlet-A 4.7667 260.10 0.0120 0.000 91 95 0.28546 94 96 0.63699 3 Singlet-A 5.3403 232.17 0.0092 0.000 92 95 -0.14517 92 97 0.17013 93 95 0.64786 93 97 -0.12686 4 Singlet-A 5.3676 230.99 0.0282 0.000 92 95 0.64281 92 97 -0.13239 93 95 0.19628 93 97 0.11553 5 Singlet-A 5.5014 225.37 0.0032 0.000 91 95 0.12709 92 96 -0.17375 92 97 0.17440 93 96 -0.19858 94 97 0.59162 6 Singlet-A 5.5305 224.18 0.0199 0.000 91 95 -0.24027 92 96 0.34574 92 97 0.10606 93 96 0.44423 94 96 0.15219 94 97 0.27276 7 Singlet-A 5.6049 221.21 0.0014 0.000 92 95 0.20664 92 97 0.42417 93 95 -0.14468 93 97 -0.41111 94 97 -0.21959 8 Singlet-A 5.7334 216.25 0.0022 0.000 94 98 0.28125 94 99 0.55765 94 100 0.19906 94 101 0.14047 9 Singlet-A 5.8104 213.38 0.0861 0.000 90 96 0.17974 91 95 0.45018 93 96 0.40703 94 96 -0.18591 94 98 -0.10158 94 99 0.13601 10 Singlet-A 5.8702 211.21 0.0028 0.000 91 95 0.14098 92 96 0.50501 93 96 -0.27799 94 98 -0.29451 94 100 0.16474 PT42975.200S 2024-02-15T02:21:29.000 -101.56060 -88.86275 -77.20068 -19.18362 -19.16674 -19.10838 -14.41267 -14.34705 -10.24528 -10.24358 -10.23750 -10.23551 -10.21910 -10.20795 -10.20470 -10.19582 -10.19510 -10.19509 -10.19299 -10.16936 -10.16293 -10.15168 -9.47514 -7.94954 -7.23962 -7.23006 -7.22971 -6.68246 -5.91325 -5.90937 -5.90372 -4.84495 -4.84418 -4.84264 -1.10916 -1.07336 -1.05761 -0.99343 -0.90730 -0.87633 -0.83049 -0.81516 -0.80420 -0.77575 -0.77086 -0.74655 -0.73660 -0.68297 -0.66088 -0.64483 -0.63633 -0.61523 -0.59313 -0.58951 -0.57684 -0.55551 -0.53421 -0.50501 -0.50034 -0.49369 -0.48384 -0.48177 -0.46557 -0.46243 -0.45811 -0.45043 -0.44927 -0.44439 -0.43775 -0.42681 -0.42382 -0.40617 -0.40222 -0.39317 -0.39067 -0.38108 -0.37864 -0.37496 -0.36517 -0.36244 -0.35835 -0.34811 -0.34644 -0.33323 -0.32546 -0.32350 -0.32149 -0.31019 -0.30499 -0.29303 -0.27726 -0.26448 -0.26373 -0.23773 -0.04613 -0.03344 -0.01443 -0.00092 0.00388 0.00525 0.00743 0.01433 0.01896 0.01930 0.02444 0.03279 0.03415 0.03829 0.04001 0.04295 0.04798 0.05140 0.05338 0.05660 0.06131 0.06300 0.06483 0.06963 0.07121 0.07372 0.07648 0.07964 0.08728 0.08799 0.08984 0.09280 0.09559 0.10173 0.10385 0.10753 0.10935 0.11187 0.11880 0.11939 0.12409 0.12667 0.12914 0.13015 0.13383 0.13559 0.13835 0.14186 0.14527 0.14626 0.15048 0.15225 0.15749 0.16157 0.16209 0.16414 0.16617 0.16967 0.17360 0.17475 0.17835 0.18042 0.18394 0.18722 0.18923 0.19186 0.19450 0.19948 0.20079 0.20227 0.20647 0.20822 0.21018 0.21382 0.21541 0.21957 0.22024 0.22220 0.22550 0.22634 0.22990 0.23182 0.23445 0.23630 0.24154 0.24621 0.24981 0.25087 0.25518 0.25731 0.25905 0.26268 0.26735 0.26826 0.27281 0.27872 0.28231 0.28565 0.29048 0.29752 0.29845 0.30168 0.30404 0.30593 0.31300 0.31452 0.32009 0.32189 0.32626 0.32885 0.33296 0.33344 0.33572 0.34085 0.34799 0.35366 0.35793 0.36119 0.36526 0.37097 0.37447 0.37822 0.37965 0.38911 0.39184 0.39947 0.40666 0.41084 0.41805 0.42059 0.42582 0.43088 0.43538 0.44438 0.44592 0.45083 0.45686 0.46372 0.46882 0.47562 0.48034 0.48794 0.49819 0.50439 0.50617 0.52013 0.52961 0.53775 0.53778 0.54859 0.55203 0.55793 0.56302 0.56824 0.57507 0.58338 0.58914 0.59089 0.59986 0.60522 0.60710 0.62512 0.63145 0.63369 0.63865 0.64386 0.64795 0.65128 0.65338 0.66758 0.67142 0.67310 0.68147 0.68284 0.68670 0.69092 0.69503 0.69823 0.70452 0.70740 0.71066 0.72323 0.72677 0.72956 0.73551 0.74199 0.74859 0.75430 0.76121 0.76471 0.77168 0.77971 0.78197 0.79270 0.79370 0.80065 0.80381 0.82587 0.83348 0.84414 0.84713 0.84912 0.85770 0.86090 0.86481 0.87488 0.87851 0.87944 0.88499 0.88966 0.89716 0.90372 0.90532 0.91194 0.92334 0.93262 0.93851 0.94180 0.94953 0.95976 0.96354 0.97501 0.98014 0.98529 0.99022 1.00403 1.00612 1.01983 1.02751 1.03715 1.04334 1.04963 1.05204 1.05849 1.07061 1.07912 1.08115 1.08750 1.09165 1.09962 1.11095 1.12944 1.13453 1.13919 1.16018 1.17006 1.17830 1.18686 1.19504 1.20549 1.21010 1.21451 1.23554 1.24397 1.25809 1.26863 1.27754 1.28917 1.29094 1.29966 1.31445 1.33121 1.34363 1.35967 1.36902 1.38059 1.41375 1.44028 1.45585 1.46196 1.48397 1.48576 1.49836 1.50634 1.51241 1.51778 1.52873 1.53376 1.54585 1.55439 1.56222 1.56666 1.57726 1.59213 1.59710 1.60432 1.61210 1.61522 1.62141 1.62519 1.63099 1.63932 1.64188 1.64549 1.64736 1.65566 1.66954 1.68029 1.68255 1.69088 1.69833 1.70526 1.71873 1.72152 1.73345 1.73858 1.75440 1.75598 1.76018 1.76489 1.77885 1.78410 1.79628 1.80174 1.81288 1.82003 1.83742 1.84165 1.85141 1.85747 1.87096 1.88063 1.89026 1.90811 1.91251 1.92701 1.93488 1.94521 1.96623 1.97136 1.97343 1.98103 1.99491 2.00093 2.00967 2.01989 2.03232 2.05274 2.05829 2.06009 2.07060 2.07716 2.08353 2.09425 2.10051 2.11229 2.12490 2.13727 2.14260 2.17337 2.18701 2.21831 2.24147 2.25627 2.26271 2.26647 2.28071 2.29335 2.31472 2.32435 2.34119 2.34261 2.35794 2.37023 2.39381 2.39942 2.41798 2.42916 2.44488 2.46370 2.47097 2.49910 2.50965 2.52860 2.53097 2.53927 2.54461 2.55701 2.56981 2.57463 2.58449 2.59556 2.61315 2.61816 2.62429 2.63355 2.64898 2.66007 2.66575 2.67112 2.67335 2.69374 2.70220 2.71201 2.72169 2.73503 2.74302 2.75048 2.76055 2.77043 2.77079 2.78495 2.79535 2.79734 2.80611 2.81045 2.81707 2.82368 2.83719 2.85161 2.85461 2.86385 2.87311 2.88535 2.88722 2.90971 2.91424 2.91725 2.92392 2.93692 2.94247 2.94920 2.96750 2.98388 3.01279 3.01892 3.04908 3.06854 3.07029 3.08442 3.09004 3.10743 3.12069 3.17638 3.18562 3.20906 3.23059 3.24914 3.26298 3.28505 3.33231 3.34694 3.36507 3.37600 3.41515 3.44994 3.48933 3.55148 3.57212 3.60330 3.62018 3.70704 3.73279 3.75288 3.76796 3.80443 3.81870 3.82087 3.82957 3.83452 3.85497 3.90313 3.93235 3.98142 3.98796 4.02547 4.08702 4.13197 4.14792 4.17841 4.20573 4.22614 4.24453 4.30759 4.59704 4.83802 5.01003 5.06489 5.07678 5.09318 5.10868 5.13521 5.17186 5.26022 5.44471 5.45264 5.68815 7.30458 7.96939 9.77109 13.95157 14.01986 14.07833 17.38016 17.47447 17.48479 23.56950 23.77448 23.84443 23.85488 23.90776 23.91327 23.95685 23.97348 24.00383 24.01725 24.03345 24.09187 24.13795 24.17023 25.82603 26.11094 26.59308 35.53920 35.57353 49.89723 49.92770 49.95023 163.42180 189.16091 215.76167 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 Cl S P O O O N N C C C 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 0.349203 0.181301 0.026023 -0.158088 -0.130495 -0.349707 0.575254 -0.214091 -0.769925 0.101899 0.129872 -0.722491 -0.090897 -0.243290 -0.629241 -0.165326 -0.060689 0.364523 -0.664159 -1.064059 -0.508212 0.775685 0.249883 0.224422 0.160564 0.153854 0.207577 0.152551 0.159270 0.160455 0.174849 0.195989 0.202414 0.174345 0.183565 0.185295 0.184900 0.162062 0.166123 0.168794 -0.00000 2.5922 2.9075 0.0185 3.8953 -143.4727 -146.2456 -158.5032 7.5831 -0.0935 -0.2078 5.9345 3.1616 -9.0960 7.5831 -0.0935 -0.2078 313.2622 33.5563 -5.1206 6.5071 -12.2541 -13.0938 10.8104 -3.4669 7.1200 16.5521 -12816.8177 -1629.7796 -1052.7589 183.2611 -477.7753 38.3840 3.6397 32.6467 1.4078 -2460.4987 -2387.9156 -428.6615 -71.2669 14.7524 -49.0138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 APULGAR 2024-02-15T00:00:00.000 0 Electronic spectrum Pyraclofos CONF386 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2079.6854658 RMSD=4.680e-10 PG=C01 [X(C14H18Cl1N2O3P1S1)] 0 -6.5191681258 -2.1740286657 1.0277130284 0 3.3885470918 -0.5924135385 -0.0641332501 0 2.7140651275 1.3935257699 0.0858869008 0 1.7010988443 1.6569514108 -1.1690007503 0 3.8913440057 2.3199743443 -0.4643498704 0 2.1547515181 1.7365570483 1.4224585852 0 -1.3543202615 -0.117156462 -1.0921991255 0 -0.874454412 -0.5524777474 -2.2861832253 0 2.7372978166 -1.3386405578 1.5155803352 0 1.2323630583 -1.5777827851 1.5751729231 0 0.5727445144 0.8755657739 -1.3313652355 0 -2.5880816778 -0.6048108918 -0.5868606458 0 -0.506996939 0.7607515557 -0.4846111765 0 0.3019817902 0.0468405951 -2.4355350166 0 0.6870101215 -2.5036123446 0.4896137942 0 5.0228342193 2.6750281037 0.4044854392 0 -3.6044187731 -0.9678152166 -1.4714143736 0 -2.7711441486 -0.7294271238 0.7912648065 0 -4.8095795553 -1.4554871638 -0.9770724809 0 -3.9813254001 -1.2020917137 1.2895586905 0 6.0161275677 3.4332362386 -0.4418077136 0 -4.9867479848 -1.5630164932 0.3989431979 0 3.0762580368 -0.705586956 2.3349051954 0 3.2871213434 -2.282788351 1.5625643225 0 1.0354124386 -2.0113149237 2.563728464 0 0.7135146576 -0.6168265666 1.5522254947 0 -0.7279984655 1.2358921006 0.4555779906 0 1.1924035728 -3.4750631566 0.5118350951 0 0.8234366472 -2.0764910519 -0.5063844134 0 -0.3827167257 -2.6787097992 0.6318898194 0 0.9136077145 -0.1314353236 -3.3071356562 0 5.455066903 1.7545771913 0.8062013186 0 4.6387121786 3.2806280534 1.2276771653 0 -3.4557391873 -0.8660880807 -2.5381502735 0 -1.9732376553 -0.4772927148 1.4782892808 0 -5.6022682297 -1.7376128735 -1.6582980049 0 -4.1279282041 -1.3016416992 2.357522005 0 6.3805033373 2.8128227086 -1.2643075567 0 5.5641430722 4.33928359 -0.8529452138 0 6.8689565071 3.7226384271 0.1790680305 Gaussian 16 15-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H18ClN2O3PS)] 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 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.5192,-2.174,1.0277;3.3885,-.5924,-.0641;2.7141,1.3935,.0859;1.7011,1.657,-1.169;3.8913,2.32,-.4643;2.1548,1.7366,1.4225;-1.3543,-.1172,-1.0922;-.8745,-.5525,-2.2862;2.7373,-1.3386,1.5156;1.2324,-1.5778,1.5752;.5727,.8756,-1.3314;-2.5881,-.6048,-.5869;-.507,.7608,-.4846;.302,.0468,-2.4355;.687,-2.5036,.4896;5.0228,2.675,.4045;-3.6044,-.9678,-1.4714;-2.7711,-.7294,.7913;-4.8096,-1.4555,-.9771;-3.9813,-1.2021,1.2896;6.0161,3.4332,-.4418;-4.9867,-1.563,.3989;3.0763,-.7056,2.3349;3.2871,-2.2828,1.5626;1.0354,-2.0113,2.5637;.7135,-.6168,1.5522;-.728,1.2359,.4556;1.1924,-3.4751,.5118;.8234,-2.0765,-.5064;-.3827,-2.6787,.6319;.9136,-.1314,-3.3071;5.4551,1.7546,.8062;4.6387,3.2806,1.2277;-3.4557,-.8661,-2.5381;-1.9732,-.4773,1.4783;-5.6023,-1.7376,-1.6583;-4.1279,-1.3016,2.3575;6.3805,2.8128,-1.2643;5.5641,4.3393,-.8529;6.869,3.7226,.1791; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/octanol/CONF #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 Pyraclofos CONF386 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 35 32 31 16 16 16 14 14 12 12 12 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 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 3 0 1 0 0 0 2 2 0 0 0 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 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1176 A 1044 A 1044 1519 1176 94 94 2280.2697982660 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 -0.0467328524 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.092396 0.000000 9.943193 2.102709 0.000000 9.331385 3.021234 1.634086 0.000000 11.436830 2.982446 1.595949 2.394432 0.000000 9.522888 3.025940 1.488935 2.632071 2.629862 0.000000 5.949824 4.876226 4.496866 3.533970 5.818144 4.698228 0.000000 6.743451 4.807524 4.721347 3.572555 5.855159 5.307522 1.358445 0.000000 9.306882 1.864531 3.083715 4.153824 4.317107 3.131273 5.003386 5.302472 0.000000 7.793681 2.882257 3.638968 4.267752 5.140267 3.443686 3.992397 4.516636 1.524982 0.000000 8.072205 3.419003 2.619569 1.382067 3.721711 3.290532 2.180889 2.246190 4.206317 3.860308 0.000000 4.530202 5.999457 5.706023 4.883802 7.110017 5.658077 1.419627 2.413909 5.772212 4.496316 3.568841 0.000000 6.859028 4.145253 3.331833 2.479365 4.666582 3.416726 1.363027 2.259482 4.351283 3.568869 1.376959 2.491210 0.000000 7.965829 3.944500 3.740224 2.480745 4.683613 4.601305 2.138874 1.328718 4.843721 4.426148 1.406872 3.492093 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0.5735255 0.0906387 0.0868089 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= 1044 RedAO= T EigKep= 1.12D-06 NBF= 1044 NBsUse= 1042 1.00D-06 EigRej= 8.11D-07 NBFU= 1042 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= 1123 1123 1123 1123 1123 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2079.69046212217 -2079.79058690364 -0.100124781471 -2079.78931143599 0.001275467649 -2079.79256250703 -0.003251071039 -2079.79260537645 -0.000042869423 -2079.79261998026 -0.000014603807 -2079.79262111702 -0.000001136757 -2079.79262122204 -0.000000105027 -2079.79262123580 -0.000000013762 -2079.79262123679 -0.000000000983 -2079.79262123663 0.000000000157 -2079.79262123701 -0.000000000380 -2079.79262124 12 2.073416361161e+03 -9.464812679668e+03 3.031381246277e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243927889 LenY= 4242543737 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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5.20865 5.21167 5.22212 5.23707 5.24308 5.25134 5.26455 5.28681 5.29534 5.34296 5.35591 5.37217 5.38667 5.39953 5.41660 5.42695 5.45366 5.47894 5.49146 5.52187 5.52881 5.55076 5.56169 5.58310 5.60889 5.61785 5.66288 5.69697 5.72645 5.73388 5.73864 5.75699 5.76506 5.77681 5.81708 5.82364 5.82760 5.84091 5.84826 5.85534 5.87433 5.88447 5.89493 5.91369 5.94267 5.97418 6.01066 6.03270 6.14738 6.18771 6.22313 6.33379 6.40815 6.50143 6.54604 6.62494 6.71478 6.93709 7.08217 7.11141 7.13512 7.15509 7.16886 7.16992 7.18247 7.19765 7.20037 7.21705 7.25845 7.26348 7.27264 7.28282 7.29488 7.31058 7.31305 7.34457 7.34825 7.38470 7.40558 7.41645 7.42090 7.42643 7.43135 7.43889 7.46329 7.47313 7.52324 7.53585 7.58490 7.61649 7.62528 7.64894 7.65367 7.66202 7.67450 7.67834 7.75522 7.75535 7.82472 7.86365 7.87639 7.88203 7.88892 7.92628 7.93185 7.94754 7.95280 8.02079 8.02923 8.03104 8.04454 8.08391 8.20649 8.21299 8.24190 8.24432 8.26398 8.27839 8.30018 8.31834 8.33552 8.38876 8.39346 8.41018 8.43367 8.45440 8.48366 8.60312 8.65705 9.37483 10.02004 10.19511 10.50220 10.51934 10.61697 10.76821 10.79210 10.97444 11.02799 11.48546 12.20356 14.14311 14.25031 14.31712 14.39538 14.39935 14.40944 14.42662 14.43599 14.44205 14.46894 14.50783 14.55383 14.57311 14.69673 14.81362 14.89588 15.05269 15.11367 17.56194 17.79308 17.92307 23.94614 24.17658 24.22419 24.38565 24.51247 24.53156 24.60074 24.95661 24.97032 25.24107 25.37149 25.40826 25.50827 25.79647 26.03457 27.10952 28.09654 36.14440 36.22513 50.11113 50.18021 50.24326 164.38912 189.36869 216.02883 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 Cl S P O O O N N C C C 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 -0.293754 -0.551041 1.228946 -0.784673 -0.500358 -0.635087 -0.067025 -0.682590 -0.512724 0.139781 1.294071 0.080575 -0.340888 -0.140775 -0.663309 0.074687 -0.117195 -0.215585 -0.612978 -0.392007 -0.519569 0.992832 0.186149 0.185655 0.139251 0.181616 0.247477 0.155413 0.195521 0.185038 0.200833 0.193521 0.183730 0.164434 0.193950 0.165198 0.163182 0.156236 0.160278 0.161181 -0.00000 2.7059 2.6392 0.1179 3.7817 -143.3686 -145.1820 -157.7114 6.6765 0.2609 -0.0893 5.3854 3.5720 -8.9574 6.6765 0.2609 -0.0893 316.0282 31.4742 -5.4853 8.9237 -15.9906 -10.5990 11.3855 -3.2209 6.4126 16.0333 -12828.7184 -1624.1977 -1048.8688 168.7741 -465.2670 33.0830 3.9324 32.5563 1.2199 -2448.8952 -2381.4278 -428.1802 -67.0278 14.0658 -47.6550 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 APULGAR 2024-02-15T00:00:00.000 0 Single Point Pyraclofos CONF386 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2079.7926212 RMSD=5.280e-09 Dipole=1.2650619,-0.3017258,0.7226456 Quadrupole=5.6594944,-4.1552682,-1.5042263,-0.4751952,4.8062175,-3.0485076 PG=C01 [X(C14H18Cl1N2O3P1S1)] 0 -6.5191681258 -2.1740286657 1.0277130284 0 3.3885470918 -0.5924135385 -0.0641332501 0 2.7140651275 1.3935257699 0.0858869008 0 1.7010988443 1.6569514108 -1.1690007503 0 3.8913440057 2.3199743443 -0.4643498704 0 2.1547515181 1.7365570483 1.4224585852 0 -1.3543202615 -0.117156462 -1.0921991255 0 -0.874454412 -0.5524777474 -2.2861832253 0 2.7372978166 -1.3386405578 1.5155803352 0 1.2323630583 -1.5777827851 1.5751729231 0 0.5727445144 0.8755657739 -1.3313652355 0 -2.5880816778 -0.6048108918 -0.5868606458 0 -0.506996939 0.7607515557 -0.4846111765 0 0.3019817902 0.0468405951 -2.4355350166 0 0.6870101215 -2.5036123446 0.4896137942 0 5.0228342193 2.6750281037 0.4044854392 0 -3.6044187731 -0.9678152166 -1.4714143736 0 -2.7711441486 -0.7294271238 0.7912648065 0 -4.8095795553 -1.4554871638 -0.9770724809 0 -3.9813254001 -1.2020917137 1.2895586905 0 6.0161275677 3.4332362386 -0.4418077136 0 -4.9867479848 -1.5630164932 0.3989431979 0 3.0762580368 -0.705586956 2.3349051954 0 3.2871213434 -2.282788351 1.5625643225 0 1.0354124386 -2.0113149237 2.563728464 0 0.7135146576 -0.6168265666 1.5522254947 0 -0.7279984655 1.2358921006 0.4555779906 0 1.1924035728 -3.4750631566 0.5118350951 0 0.8234366472 -2.0764910519 -0.5063844134 0 -0.3827167257 -2.6787097992 0.6318898194 0 0.9136077145 -0.1314353236 -3.3071356562 0 5.455066903 1.7545771913 0.8062013186 0 4.6387121786 3.2806280534 1.2276771653 0 -3.4557391873 -0.8660880807 -2.5381502735 0 -1.9732376553 -0.4772927148 1.4782892808 0 -5.6022682297 -1.7376128735 -1.6582980049 0 -4.1279282041 -1.3016416992 2.357522005 0 6.3805033373 2.8128227086 -1.2643075567 0 5.5641430722 4.33928359 -0.8529452138 0 6.8689565071 3.7226384271 0.1790680305