Gaussian 16 GINC-HAMILTON18 APULGAR Optimization Sulfoxaflor CONF23 octanol EM64L-G16RevC.01 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 71 71 464 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C10H10F3N3OS)] C1[X(C10H10F3N3OS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 267.18670959999986 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8007,.1653,-.6031;4.3346,-.5041,1.0399;4.4585,-.1629,-1.0813;3.8826,1.4377,.2393;-4.1935,-.277,-.6505;-2.4419,1.4262,.2659;1.5566,.1026,.915;-3.2519,1.6758,2.5863;-1.7804,-1.2777,-.1229;-.3264,-.9168,-.1406;-2.3006,-1.8294,1.1974;-2.232,.6456,-2.2015;.4766,-1.2907,-1.2072;.2756,-.2145,.9045;1.8243,-.9636,-1.2034;2.3064,-.2642,-.114;3.7539,.1283,.0146;-2.8954,1.5173,1.4934;-1.9885,-1.9963,-.9218;-1.7446,-2.7382,1.4248;-2.1716,-1.1437,2.0324;-3.3531,-2.0977,1.1277;-1.1979,.9768,-2.1582;-2.3425,-.2021,-2.8753;-2.8719,1.4649,-2.5288;.0585,-1.8441,-2.039;-.294,.0953,1.7728;2.4575,-1.257,-2.0282; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5524859/Gau-3419674.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5524859/" chk=/home/apulgar/almacen/pesticidas/G4/Sulfoxaflor/gaussian/octanol/CONF23/opt #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 Sulfoxaflor CONF23 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 32 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 5 6 9 12 17 17 17 18 14 16 18 10 11 19 13 14 20 21 22 23 24 25 15 26 27 16 28 17 1.4621 1.5728 1.8314 1.7632 1.3374 1.335 1.3347 1.3118 1.3197 1.325 1.1604 1.4982 1.5225 1.0945 1.3865 1.3956 1.0894 1.0882 1.0884 1.0867 1.0886 1.0899 1.3869 1.083 1.0837 1.3814 1.0804 1.5052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 9 1 14 1 1 1 10 10 11 9 9 13 9 9 9 20 20 21 1 1 1 23 23 24 10 10 15 7 7 10 13 13 16 7 7 15 2 2 2 3 3 4 1 1 1 1 1 1 6 7 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 9 12 9 12 12 18 16 10 11 19 11 19 19 13 14 14 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 10 27 27 16 28 28 15 17 17 3 4 16 4 16 16 118.539 107.5097 111.1174 111.0812 102.0557 105.8219 119.5918 118.4647 110.3521 108.8157 102.7072 115.4143 109.5137 109.2743 120.4107 122.073 117.5123 107.9944 113.3637 111.3631 107.7522 107.5347 108.6107 110.7239 108.4349 106.721 111.0146 109.9699 109.8716 119.8079 120.3368 119.8532 123.0639 115.7917 121.1408 117.436 120.2259 122.3377 123.7151 113.9327 122.3436 107.2775 107.034 111.0842 107.5362 112.3667 111.2814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 6 6 18 18 8 8 11 11 -1 -2 183.5235 estimate D2E/DX2|estimate D2E/DX2 177.1975 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 5 9 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 9 9 9 16 16 14 14 1 1 11 11 19 19 1 1 1 10 10 10 19 19 19 9 9 14 14 9 9 13 13 10 10 26 26 13 13 28 28 7 7 7 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 16 16 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 16 16 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 10 11 19 10 11 19 10 11 19 23 24 25 23 24 25 23 24 25 10 27 15 17 13 14 13 14 13 14 20 21 22 20 21 22 20 21 22 15 26 15 26 7 27 7 27 16 28 16 28 7 17 7 17 2 3 4 2 3 4 47.7229 -77.4952 170.1014 176.3572 -56.0554 59.6864 -52.4557 75.1317 -169.1266 57.5369 -174.8757 -59.1339 179.7744 -58.202 60.109 52.4602 174.4838 -67.2052 -63.8231 58.2005 176.5115 -0.0801 179.2357 -0.0334 -178.9905 -101.2224 79.5237 134.9217 -44.3322 11.1343 -168.1196 174.9527 -65.7377 57.1 -60.3887 58.9209 -178.2415 63.5243 -177.1661 -54.3284 -179.245 0.2192 0.0422 179.5064 179.3491 0.0689 0.0747 -179.2056 -0.1435 179.618 -179.6103 0.1512 0.1444 179.0161 -179.6117 -0.74 64.6849 -175.1261 -54.466 -114.2883 5.9008 126.5609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 482 A 464 A 742 482 1515.3388002738 28 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= 464 RedAO= T EigKep= 1.23D-06 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 Berny optimization. local minimum Step number 12 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00360 0.00463 0.00743 0.00939 0.01693 0.01817 0.02251 0.02280 0.02303 0.02338 0.02527 0.02634 0.02836 0.03878 0.04902 0.05478 0.05925 0.05957 0.06320 0.06625 0.07204 0.07636 0.08245 0.10411 0.10579 0.11056 0.11459 0.13108 0.13984 0.15719 0.16000 0.16001 0.16004 0.16073 0.16169 0.16206 0.16310 0.17481 0.18031 0.19725 0.20898 0.22412 0.23345 0.23703 0.24495 0.24874 0.25020 0.25396 0.25755 0.27079 0.27438 0.30548 0.32675 0.34164 0.34392 0.34846 0.34934 0.35003 0.35070 0.35169 0.35366 0.35643 0.35700 0.36081 0.43532 0.46044 0.47057 0.49591 0.50565 0.52886 0.56460 0.58341 0.59839 0.60600 0.65361 0.82563 1.27159 -2.81597369e-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 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 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 2.79547 3.01669 3.54710 3.37435 2.55774 2.55315 2.55892 2.48650 2.51577 2.52276 2.20296 2.84166 2.88690 2.06575 2.63336 2.65093 2.06455 2.05993 2.06101 2.05692 2.05987 2.06107 2.63059 2.04891 2.04766 2.62215 2.04360 2.86002 2.07314 1.87241 1.94192 1.94610 1.76933 1.84843 2.09964 2.05387 1.92187 1.89253 1.75946 2.03097 1.91798 1.92143 2.09924 2.12695 2.05699 1.87798 1.96634 1.93485 1.88868 1.89121 1.90271 1.90614 1.87300 1.84739 1.95581 1.93919 1.93762 2.08666 2.09948 2.09702 2.14957 2.02269 2.11093 2.04954 2.11585 2.11779 2.16972 1.99430 2.11916 1.86771 1.86169 1.95133 1.86776 1.96014 1.94943 3.22262 3.08992 0.89309 -1.29732 3.02555 3.06369 -0.97918 1.03861 -0.92183 1.31849 -2.94692 0.98814 -3.05473 -1.03694 -3.12752 -1.00371 1.06662 0.93473 3.05854 -1.15431 -1.09850 1.02531 3.09564 -0.00206 3.13715 -0.00119 -3.14152 -1.75791 1.38501 2.36324 -0.77702 0.16505 -2.97522 3.02819 -1.17462 0.96303 -1.07792 1.00245 3.14010 1.11854 -3.08428 -0.94662 -3.13821 -0.00252 0.00211 3.13780 -3.14132 0.00277 0.00157 -3.13753 -0.00499 3.13634 -3.14069 0.00064 0.00472 -3.13823 -3.13662 0.00362 1.02042 3.12029 -1.06430 -2.11995 -0.02008 2.07852 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 -0.00013 0.00006 -0.00003 -0.00000 0.00004 -0.00005 0.00000 -0.00000 -0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00005 -0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00005 0.00009 0.00001 0.00003 -0.00000 0.00004 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00009 -0.00014 -0.00000 0.00002 -0.00003 0.00003 0.00004 0.00001 0.00001 0.00002 -0.00000 0.00003 0.00004 0.00002 0.00011 0.00011 0.00012 0.00012 0.00013 0.00013 0.00012 0.00012 0.00013 -0.00001 0.00002 -0.00000 -0.00000 0.00005 0.00006 0.00004 0.00005 0.00010 0.00012 0.00010 0.00010 0.00010 0.00013 0.00013 0.00013 0.00007 0.00007 0.00007 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00013 0.00016 0.00012 0.00013 0.00016 0.00012 0.00003 -0.00001 0.00009 0.00005 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00004 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00003 -0.00003 -0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00001 -0.00018 0.00049 0.00005 0.00005 0.00004 -0.00007 -0.00009 -0.00008 -0.00007 -0.00009 -0.00007 -0.00007 -0.00009 -0.00008 0.00009 0.00009 0.00010 0.00009 0.00010 0.00011 0.00009 0.00009 0.00010 0.00001 0.00007 0.00001 0.00011 -0.00022 -0.00025 -0.00017 -0.00020 -0.00022 -0.00026 0.00006 0.00005 0.00007 0.00002 0.00001 0.00004 0.00007 0.00006 0.00009 0.00004 -0.00002 0.00007 0.00001 -0.00002 -0.00008 -0.00005 -0.00011 -0.00005 -0.00005 0.00001 0.00001 0.00000 -0.00010 0.00000 -0.00010 0.00002 -0.00001 0.00002 0.00011 0.00008 0.00012 0.00006 -0.00006 -0.00004 0.00011 -0.00005 -0.00002 0.00003 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00006 0.00011 0.00002 0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00004 -0.00000 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 -0.00007 0.00003 0.00002 0.00005 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00009 0.00035 0.00004 0.00007 0.00001 -0.00004 -0.00005 -0.00006 -0.00005 -0.00006 -0.00008 -0.00004 -0.00005 -0.00006 0.00019 0.00020 0.00022 0.00022 0.00022 0.00024 0.00021 0.00021 0.00023 0.00000 0.00008 0.00001 0.00010 -0.00017 -0.00019 -0.00013 -0.00015 -0.00012 -0.00014 0.00015 0.00015 0.00017 0.00014 0.00014 0.00016 0.00014 0.00013 0.00016 0.00003 -0.00001 0.00005 0.00001 -0.00001 -0.00010 -0.00003 -0.00012 -0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00009 -0.00001 -0.00010 0.00015 0.00015 0.00015 0.00024 0.00024 0.00023 2.79553 3.01663 3.54706 3.37446 2.55770 2.55312 2.55895 2.48647 2.51577 2.52276 2.20296 2.84166 2.88692 2.06575 2.63337 2.65091 2.06455 2.05993 2.06101 2.05692 2.05986 2.06107 2.63057 2.04891 2.04766 2.62217 2.04361 2.86001 2.07314 1.87240 1.94190 1.94609 1.76932 1.84849 2.09975 2.05389 1.92188 1.89250 1.75950 2.03097 1.91798 1.92141 2.09924 2.12696 2.05698 1.87798 1.96638 1.93485 1.88866 1.89120 1.90271 1.90611 1.87298 1.84733 1.95584 1.93921 1.93767 2.08667 2.09948 2.09702 2.14957 2.02267 2.11094 2.04956 2.11584 2.11779 2.16970 1.99430 2.11919 1.86772 1.86170 1.95133 1.86777 1.96013 1.94943 3.22253 3.09027 0.89313 -1.29725 3.02555 3.06366 -0.97922 1.03855 -0.92188 1.31842 -2.94699 0.98810 -3.05478 -1.03701 -3.12733 -1.00351 1.06684 0.93494 3.05876 -1.15407 -1.09829 1.02552 3.09587 -0.00206 3.13724 -0.00118 -3.14141 -1.75808 1.38483 2.36311 -0.77717 0.16493 -2.97536 3.02834 -1.17448 0.96320 -1.07778 1.00258 3.14026 1.11868 -3.08415 -0.94647 -3.13818 -0.00253 0.00215 3.13780 -3.14133 0.00267 0.00154 -3.13764 -0.00503 3.13632 -3.14069 0.00066 0.00472 -3.13832 -3.13662 0.00352 1.02057 3.12044 -1.06416 -2.11971 -0.01984 2.07875 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.000819 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.406652e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 3 4 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 5 6 9 12 17 17 17 18 14 16 18 10 11 19 13 14 20 21 22 23 24 25 15 26 27 16 28 17 1.4793 1.5964 1.877 1.7856 1.3535 1.3511 1.3541 1.3158 1.3313 1.335 1.1658 1.5037 1.5277 1.0931 1.3935 1.4028 1.0925 1.0901 1.0906 1.0885 1.09 1.0907 1.392 1.0842 1.0836 1.3876 1.0814 1.5135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 9 1 14 1 1 1 10 10 11 9 9 13 9 9 9 20 20 21 1 1 1 23 23 24 10 10 15 7 7 10 13 13 16 7 7 15 2 2 2 3 3 4 1 1 1 1 1 1 6 7 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 9 12 9 12 12 18 16 10 11 19 11 19 19 13 14 14 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 10 27 27 16 28 28 15 17 17 3 4 16 4 16 16 118.782 107.281 111.2637 111.5034 101.3753 105.9072 120.3005 117.6783 110.115 108.4342 100.8097 116.366 109.8919 110.0896 120.2778 121.8653 117.8568 107.6004 112.6632 110.8585 108.2134 108.3584 109.017 109.2136 107.315 105.8477 112.0597 111.1073 111.0176 119.5569 120.2916 120.1506 123.1611 115.8916 120.9471 117.4301 121.2293 121.3406 124.3161 114.2648 121.4191 107.012 106.6669 111.803 107.015 112.308 111.6941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 6 18 8 11 -1 184.6427 -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 5 9 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 9 9 9 16 16 14 14 1 1 11 11 19 19 1 1 1 10 10 10 19 19 19 9 9 14 14 9 9 13 13 10 10 26 26 13 13 28 28 7 7 7 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 16 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 16 16 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 18 18 18 10 11 19 10 11 19 10 11 19 23 24 25 23 24 25 23 24 25 10 27 15 17 13 14 13 14 13 14 20 21 22 20 21 22 20 21 22 15 26 15 26 7 27 7 27 16 28 16 28 7 17 7 17 2 3 4 2 3 51.1703 -74.3307 173.351 175.5367 -56.1027 59.5078 -52.817 75.5436 -168.8459 56.6165 -175.0229 -59.4124 -179.194 -57.5086 61.1129 53.5559 175.2413 -66.1373 -62.9395 58.7459 177.3673 -0.1182 179.7457 -0.0684 -179.9957 -100.7207 79.3554 135.4039 -44.52 9.4564 -170.4675 173.5026 -67.301 55.1774 -61.7605 57.4359 179.9143 64.0876 -176.716 -54.2376 -179.8063 -0.1444 0.1206 179.7825 -179.9842 0.1586 0.0902 -179.767 -0.286 179.6992 -179.9484 0.0369 0.2703 -179.8073 -179.7149 0.2075 58.4655 178.7794 -60.9801 -121.4642 -1.1503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0331368582 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 0 267.18670959999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8007,.1653,-.6031;4.3347,-.5041,1.0399;4.4585,-.1629,-1.0813;3.8826,1.4377,.2393;-4.1935,-.277,-.6505;-2.4419,1.4262,.2659;1.5566,.1026,.915;-3.2519,1.6758,2.5863;-1.7804,-1.2777,-.1229;-.3264,-.9168,-.1406;-2.3006,-1.8294,1.1974;-2.232,.6457,-2.2015;.4766,-1.2907,-1.2072;.2756,-.2145,.9045;1.8243,-.9636,-1.2034;2.3064,-.2642,-.114;3.7539,.1283,.0146;-2.8954,1.5173,1.4934;-1.9885,-1.9963,-.9218;-1.7446,-2.7382,1.4248;-2.1716,-1.1437,2.0324;-3.3531,-2.0977,1.1277;-1.1979,.9768,-2.1582;-2.3425,-.2021,-2.8753;-2.8719,1.465,-2.5288;.0585,-1.8441,-2.039;-.294,.0953,1.7728;2.4575,-1.257,-2.0282; 0.000000 7.352640 0.000000 7.282346 2.152025 0.000000 6.855362 2.148466 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0.000000 2.902072 7.851682 8.345312 8.102112 2.680152 3.740433 5.384404 4.046880 2.170215 3.487674 1.088357 4.457166 4.557391 4.094345 5.790146 6.077340 7.530199 3.662149 2.464359 1.756656 1.767660 0.000000 2.376138 6.559746 5.869696 5.636693 3.580375 2.761460 4.218550 5.217065 3.092706 2.901061 4.511204 1.086710 2.974859 3.601505 3.716289 4.242562 5.473683 4.062985 3.315576 5.190247 4.796497 4.989487 0.000000 2.346894 7.746277 7.033762 7.151399 2.895096 3.539527 5.446331 5.846604 3.008127 3.471921 4.385945 1.088568 3.451782 4.598026 4.553880 5.407547 6.754777 4.727327 2.675920 5.027958 5.000186 4.542982 1.792861 0.000000 2.324349 8.279304 7.647157 7.299761 2.882602 2.827843 5.772971 5.133567 3.808165 4.225599 5.006366 1.089870 4.533436 4.951263 5.450572 5.969597 7.221914 4.022640 3.917013 5.879519 5.301029 5.127808 1.782623 1.783071 0.000000 3.778231 5.436970 4.806621 5.530375 4.739587 4.718023 3.841910 6.688973 2.715511 2.147619 4.004986 3.387027 1.083041 3.371518 2.142819 3.354849 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.18670959999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8206,.1717,-.6123;4.3559,-.3518,1.1023;4.4864,-.2614,-1.0661;3.8881,1.4976,.0642;-4.2269,-.2814,-.6849;-2.4709,1.4541,.2719;1.561,.0972,.9412;-3.1973,1.7016,2.6288;-1.7821,-1.3107,-.1152;-.3229,-.9475,-.1277;-2.3315,-1.8672,1.1972;-2.2187,.6751,-2.2163;.4835,-1.3154,-1.203;.2727,-.2379,.9256;1.8332,-.9749,-1.1972;2.3096,-.2687,-.1018;3.7603,.1513,-.0041;-2.8809,1.5319,1.5197;-2.0011,-1.9989,-.9357;-1.7951,-2.7941,1.4133;-2.1861,-1.186,2.0358;-3.3936,-2.0979,1.1068;-1.1799,.9877,-2.1272;-2.3341,-.1757,-2.8878;-2.8538,1.5063,-2.5253;.0648,-1.8679,-2.0367;-.3066,.0697,1.7881;2.4846,-1.2508,-2.0151; 0.000000 7.396988 0.000000 7.333828 2.174254 0.000000 6.871839 2.171852 2.174798 0.000000 1.479300 8.767168 8.721624 8.341433 0.000000 1.596363 7.110269 7.289506 6.362570 2.647777 0.000000 4.649441 2.835271 3.565893 2.854059 6.023927 4.306463 0.000000 3.603763 7.974787 8.748998 7.538057 3.996634 2.478747 5.297532 0.000000 1.877047 6.330587 6.426424 6.330105 2.713177 2.875485 3.778172 4.313495 0.000000 2.779559 4.874311 4.947794 4.873244 3.999424 3.246743 2.404845 4.783132 1.503740 0.000000 2.769589 6.857564 7.361008 7.161643 3.106411 3.450557 4.367611 3.941440 1.527680 2.575939 0.000000 1.785629 7.435938 6.867187 6.570436 2.700504 2.619406 4.958855 5.048406 2.923876 3.254143 4.257703 0.000000 3.671119 4.608543 4.141601 4.594615 4.850261 4.309692 2.784641 6.110079 2.513198 1.393512 3.740268 3.505795 0.000000 3.478715 4.088577 4.660764 4.101881 4.779362 3.289027 1.331287 4.324742 2.540942 1.402812 3.083837 4.112505 2.395122 0.000000 4.828526 3.469839 2.750539 3.453562 6.121140 5.155924 2.407527 6.863531 3.788662 2.406962 4.886114 4.492148 1.392047 2.735835 0.000000 5.174279 2.375751 2.380814 2.374730 6.562456 5.095186 1.334985 6.454811 4.222290 2.718739 5.077616 5.086002 2.375461 2.281577 1.387584 0.000000 6.608963 1.353500 1.351066 1.354124 8.027842 6.371938 2.394444 7.598963 5.733059 4.230301 6.528964 6.396647 3.785003 3.630333 2.530897 1.513459 0.000000 2.529672 7.489619 8.011248 6.923871 3.155976 1.315797 4.703647 1.165757 3.458487 3.924970 3.458304 3.889786 5.180712 3.664812 5.990758 5.728313 6.952309 0.000000 2.342634 6.875927 6.717424 6.921648 2.822576 3.688130 4.539359 5.275480 1.093148 2.138880 2.162411 2.972843 2.590742 3.425840 3.977348 4.719259 6.219786 4.389817 0.000000 3.735060 6.625458 7.212461 7.248356 4.077958 4.450460 4.454950 4.863612 2.129959 2.819907 1.092511 5.038735 3.771446 3.323851 4.825881 5.051937 6.445736 4.461513 2.488499 0.000000 3.042753 6.660719 7.416139 6.927178 3.519296 3.187901 4.109268 3.116475 2.192115 2.865151 1.090070 4.641679 4.199209 2.859585 5.162544 5.061861 6.427269 2.852464 3.086260 1.768132 0.000000 2.904293 7.943757 8.377843 8.187698 2.684120 3.763659 5.421657 4.097707 2.170209 3.503769 1.090641 4.484753 4.580307 4.115122 5.821432 6.110081 7.580992 3.689075 2.473998 1.770212 1.775539 0.000000 2.377497 6.547418 5.898522 5.544998 3.602049 2.764012 4.209579 5.215304 3.113432 2.911602 4.530767 1.088473 2.987429 3.596099 3.714210 4.225761 5.441755 4.060762 3.318691 5.216821 4.802899 4.987973 0.000000 2.352711 7.791520 7.060077 7.087340 2.906255 3.557856 5.468787 5.890866 3.046365 3.501239 4.421325 1.090036 3.475032 4.619697 4.567644 5.416091 6.750150 4.758277 2.691722 5.064132 5.028326 4.557834 1.806701 0.000000 2.332748 8.281994 7.689720 7.222115 2.909988 2.823744 5.787288 5.169269 3.859117 4.263224 5.050741 1.090673 4.565878 4.972552 5.466998 5.973633 7.206860 4.045202 3.942096 5.926751 5.338336 5.145253 1.797046 1.797369 0.000000 3.809752 5.528601 4.803452 5.509826 4.771031 4.774358 3.868875 6.719321 2.722806 2.154448 4.024979 3.422485 1.084237 3.387562 2.151637 3.367508 4.676044 5.734472 2.344644 4.027378 4.702845 4.679203 3.116295 3.056507 4.487914 0.000000 3.477371 4.731516 5.588337 4.754690 4.648385 2.983203 2.050926 3.424271 2.775774 2.169189 2.863659 4.478598 3.389638 1.083575 3.818678 3.245188 4.445107 2.972736 3.817059 3.249238 2.273904 3.833012 4.115196 5.102428 5.211261 4.303654 0.000000 5.668910 3.745458 2.426235 3.721209 6.910389 6.091298 3.377883 7.909938 4.670988 3.396555 5.821849 5.086350 2.160618 3.816639 1.081426 2.157739 2.763620 7.002005 4.674043 5.696680 6.183041 6.709493 4.295553 5.013705 6.029931 2.497346 4.898948 0.000000 C10H10F3N3OS 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 0 267.18670959999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7241,-.5324,-.4364;4.4144,.9938,.759;4.6025,-.8524,-.374;3.9195,.9642,-1.3555;-4.1133,-.8706,-.057;-2.4385,.8752,-1.133;1.6127,.9609,.325;-3.2376,3.0265,-.1961;-1.6551,-.7755,1.0873;-.2079,-.5532,.7445;-2.2237,.0803,2.2178;-2.0933,-1.6667,-1.6627;.639,-1.6396,.5337;.3361,.7345,.6274;1.9771,-1.4166,.2211;2.4009,-.0986,.1289;3.8348,.2472,-.2099;-2.8854,1.9874,-.5902;-1.8301,-1.8346,1.2937;-1.6655,-.1589,3.126;-2.1226,1.1489,2.0273;-3.2753,-.1521,2.3897;-1.0674,-1.3967,-1.9064;-2.1639,-2.6703,-1.2432;-2.7446,-1.5591,-2.531;.2608,-2.6523,.6176;-.2762,1.6145,.7846;2.6591,-2.2396,.0568; 0.7838766 0.1901499 0.1784089 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= 479 479 479 479 479 MxSgAt= 28 MxSgA2= 28. 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= 464 RedAO= T EigKep= 1.36D-06 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 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= 478 478 478 478 478 MxSgAt= 28 MxSgA2= 28. 1 8.67200191e-01 -5.11709322e+00 5.51508197e-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 16 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.004673738 -0.001149722 -0.007124671 0.007877299 -0.007330384 0.012086360 0.007822599 -0.003130387 -0.012146042 0.002949584 0.015650589 0.002149891 -0.016717211 -0.005433662 -0.000694388 0.003389980 0.010665081 0.004426769 0.005111948 0.005823542 0.009412178 -0.003412421 0.002213763 0.010023696 0.003174574 -0.008008561 0.001195069 -0.000353564 -0.001199313 -0.000532907 -0.002370915 -0.002725012 0.004412594 0.003021358 0.003353229 -0.009961916 -0.001481142 -0.002709086 -0.004419417 -0.007693852 0.000247144 0.005242460 0.002146669 -0.002469988 -0.005289358 0.000377249 -0.001548199 -0.004030145 -0.010949128 -0.003179852 -0.002203917 0.002703408 -0.000199487 -0.004198429 -0.000715721 0.001644898 -0.000514130 0.001775240 -0.001401535 -0.000126945 0.000492859 0.001441085 0.000355317 -0.001790509 0.000469116 -0.000904879 0.001406634 0.000069161 0.001911168 -0.000716208 -0.002064285 0.000552574 -0.001444516 0.000703703 0.001157509 -0.000614083 -0.000374547 -0.000697925 -0.000702529 0.000062171 -0.000240911 0.002038658 0.000580538 0.000160395 0.016717211 0.005037094 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1324.53200707262 -1324.53200849638 -0.000001423763 -1324.53200846813 0.000000028253 -1324.53200851902 -0.000000050897 -1324.53200852085 -0.000000001827 -1324.53200852146 -0.000000000615 -1324.53200852156 -0.000000000091 -1324.53200852152 0.000000000035 -1324.53200852149 0.000000000027 -1324.53200852 9 1.320585052467e+03 -6.122636734844e+03 1.974765521794e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246251395 LenY= 4246018589 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) PT33771.300S Thu Nov 2 12:43:48 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S F F F O N N N C C C C C C C C C C H H H H H H H H H H 0.486060 -0.102958 -0.154783 -0.104651 -0.211387 -0.106476 -0.043146 -0.473775 -0.528236 0.943663 -0.704748 -0.749861 0.067136 -0.791304 -0.156101 -0.731612 0.955302 0.172515 0.281672 0.192377 0.199610 0.196156 0.282071 0.260180 0.273795 0.173806 0.190984 0.183711 -0.00000 -89.06775 -24.72810 -24.72381 -24.72374 -19.14662 -14.34834 -14.34290 -14.29990 -10.44222 -10.25032 -10.24832 -10.24172 -10.23345 -10.22340 -10.22211 -10.21535 -10.20969 -10.18251 -8.13567 -6.09857 -6.09665 -6.09582 -1.33129 -1.24483 -1.24080 -1.10661 -0.98314 -0.97237 -0.89888 -0.86526 -0.82475 -0.81204 -0.78788 -0.72854 -0.69567 -0.67881 -0.66384 -0.63885 -0.60997 -0.60800 -0.59481 -0.56363 -0.53494 -0.52415 -0.50299 -0.49638 -0.48879 -0.48718 -0.47819 -0.46069 -0.45524 -0.45338 -0.44992 -0.44373 -0.42871 -0.42809 -0.42422 -0.41403 -0.41279 -0.40769 -0.39525 -0.39025 -0.38283 -0.37284 -0.35841 -0.34087 -0.31536 -0.30120 -0.29502 -0.28283 -0.27016 -0.07224 -0.05424 -0.00800 0.00058 0.00700 0.01177 0.01416 0.01791 0.02572 0.03316 0.03767 0.04029 0.04608 0.04739 0.05588 0.06147 0.06472 0.06552 0.06993 0.07751 0.08038 0.08383 0.08777 0.08958 0.09811 0.10076 0.10286 0.10719 0.10888 0.11323 0.11960 0.12186 0.12375 0.12968 0.13186 0.13689 0.13833 0.14080 0.15426 0.15497 0.16110 0.16330 0.16943 0.17170 0.17465 0.17792 0.18097 0.18120 0.19079 0.19794 0.20031 0.20249 0.20768 0.21080 0.21431 0.21598 0.21926 0.21983 0.22879 0.23023 0.23438 0.23849 0.24104 0.24495 0.24821 0.25183 0.25356 0.26358 0.26433 0.26735 0.27194 0.27479 0.27903 0.28057 0.28354 0.29698 0.29802 0.30559 0.31027 0.31649 0.31872 0.32257 0.32794 0.33426 0.34026 0.34228 0.34699 0.35319 0.35624 0.36284 0.36568 0.37098 0.37833 0.37929 0.38335 0.38923 0.39939 0.40433 0.41333 0.42631 0.43489 0.44795 0.45501 0.46414 0.47191 0.48277 0.48478 0.50853 0.51210 0.52530 0.53496 0.54085 0.54682 0.56344 0.56600 0.57618 0.58660 0.59685 0.60962 0.62189 0.62454 0.62974 0.63517 0.64562 0.64919 0.66412 0.66634 0.67863 0.68703 0.69084 0.70131 0.70990 0.71034 0.71378 0.72231 0.73057 0.73292 0.74069 0.76021 0.76708 0.77157 0.77694 0.78366 0.80044 0.80899 0.81939 0.83002 0.84254 0.84952 0.87439 0.87962 0.89041 0.89571 0.90690 0.91320 0.92454 0.93280 0.94403 0.95455 0.95597 0.96912 0.98129 0.99213 1.00254 1.00558 1.01568 1.03960 1.04983 1.05781 1.06677 1.07788 1.08819 1.09938 1.11236 1.13132 1.14798 1.16265 1.16586 1.19028 1.19548 1.20574 1.22882 1.23575 1.25961 1.26979 1.29707 1.31902 1.33524 1.35795 1.36528 1.38473 1.39258 1.40515 1.41170 1.41530 1.41921 1.42507 1.43603 1.45139 1.46727 1.47611 1.47999 1.48507 1.50027 1.51158 1.52369 1.52594 1.53329 1.54077 1.55642 1.56207 1.57311 1.58034 1.58247 1.59957 1.60909 1.62715 1.64012 1.65167 1.66466 1.67750 1.68771 1.71269 1.72063 1.73565 1.74858 1.76474 1.77025 1.78694 1.80068 1.80801 1.82063 1.82725 1.85900 1.86639 1.88682 1.90389 1.90884 1.92419 1.93708 1.95244 1.96545 1.98619 2.00035 2.00529 2.03574 2.04983 2.06072 2.06893 2.08104 2.09348 2.10317 2.12384 2.15001 2.16171 2.16917 2.18193 2.19308 2.20532 2.21329 2.23923 2.27049 2.29429 2.30495 2.35296 2.38726 2.39525 2.40899 2.44164 2.46627 2.48707 2.49605 2.51015 2.51944 2.53216 2.56009 2.56773 2.57586 2.57782 2.62431 2.62890 2.63569 2.65697 2.70365 2.72050 2.72268 2.73827 2.75849 2.77556 2.80317 2.80856 2.81517 2.84086 2.85269 2.85331 2.88096 2.88507 2.90529 2.91114 2.92231 2.92678 2.94062 2.95035 2.95291 2.97215 2.98283 2.98973 3.01481 3.02788 3.03690 3.06449 3.08467 3.17519 3.18638 3.20205 3.24859 3.29959 3.34901 3.39702 3.41431 3.47755 3.50801 3.53148 3.58237 3.65444 3.69926 3.72008 3.73088 3.73481 3.73773 3.74139 3.75837 3.76235 3.77497 3.80304 3.81619 3.86672 3.89394 3.93788 3.94967 3.95969 3.97059 4.00225 4.04824 4.06270 4.07754 4.09949 4.11476 4.15823 4.19103 4.29993 4.39538 4.49344 4.55884 4.69545 4.71381 4.88999 4.92412 5.06127 5.07928 5.18848 5.23207 6.29815 6.32934 6.34742 6.36934 6.38247 6.41470 6.46322 6.71192 6.74403 8.13899 17.37624 17.39754 17.48362 23.50362 23.67891 23.80121 23.89791 23.91530 23.97056 23.99643 24.04471 24.12151 24.36461 35.56352 35.66239 35.89917 49.87988 66.73769 66.75135 66.81997 189.28469 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 S F F F O N N N C C C C C C C C C C H H H H H H H H H H 0.416332 -0.109757 -0.158234 -0.108593 -0.211987 -0.121278 -0.033083 -0.475333 -0.448026 0.969036 -0.700982 -0.718881 0.025278 -0.826063 -0.133317 -0.702350 0.906646 0.186438 0.279078 0.194162 0.199057 0.196169 0.282466 0.260360 0.273703 0.176801 0.195694 0.186665 -0.00000 8.08850059e-01 -5.19694181e+00 5.71700759e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0559 -13.2093 1.4531 13.4471 -159.5282 -121.3530 -103.3262 15.6628 -0.3136 4.8460 -31.4591 6.7161 24.7430 15.6628 -0.3136 4.8460 156.5470 -117.5919 -5.0870 79.2854 -87.4283 0.3856 -4.8406 -16.7730 -3.9206 -13.6620 -6359.3290 -1349.2146 -667.8205 182.4629 -9.1372 316.5700 15.7015 -17.6379 27.3074 -1335.3768 -976.2176 -301.9022 28.0184 1.0153 48.0082 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1324.5320085 3.164E-9 1.05E-5 -22.4233931,11.8022356,10.6211575,6.6996477,10.7751926,-8.0861949 C01 [X(C10H10F3N3O1S1)] 0.5968685 -3.0422717 -4.2869121 0.000023205 0.000027682 0.000018121 -0.000010013 0.000006406 -0.000006571 -0.000009287 0.000003550 0.000015295 -0.000002361 0.000002388 0.000004880 -0.000023003 -0.000012026 -0.000006043 -0.000020065 -0.000026289 -0.000026408 -0.000009292 -0.000001405 0.000001935 -0.000017814 -0.000002650 -0.000005542 0.000004904 -0.000011756 -0.000000157 -0.000012379 -0.000001840 0.000010222 -0.000003630 0.000010055 -0.000007417 0.000007940 0.000000241 -0.000026558 0.000017104 0.000001552 -0.000007265 0.000005600 0.000003426 0.000000961 -0.000011009 -0.000007555 0.000003332 0.000001033 0.000007672 0.000007052 0.000030445 -0.000003535 0.000009443 0.000022922 0.000013697 0.000011787 -0.000000030 -0.000000156 -0.000001519 -0.000000327 -0.000002167 0.000003715 -0.000003195 0.000000995 0.000002166 -0.000001065 -0.000002172 -0.000001233 0.000005045 -0.000002510 -0.000001195 0.000002326 -0.000004203 -0.000001463 0.000001674 -0.000000506 0.000001091 0.000003370 -0.000002196 0.000002058 -0.000004895 0.000005385 -0.000001542 0.000002796 -0.000002084 0.000000856 267.18670959999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8206,.1717,-.6123;4.3559,-.3518,1.1023;4.4864,-.2614,-1.0661;3.8881,1.4976,.0642;-4.2269,-.2814,-.6849;-2.4709,1.4541,.2719;1.561,.0972,.9412;-3.1973,1.7016,2.6288;-1.7821,-1.3107,-.1152;-.3229,-.9475,-.1277;-2.3315,-1.8672,1.1972;-2.2187,.6751,-2.2163;.4835,-1.3154,-1.203;.2727,-.2379,.9256;1.8332,-.9749,-1.1972;2.3096,-.2687,-.1018;3.7603,.1513,-.0041;-2.8809,1.5319,1.5197;-2.0011,-1.9989,-.9358;-1.7951,-2.7941,1.4133;-2.1861,-1.186,2.0358;-3.3936,-2.0979,1.1068;-1.1799,.9877,-2.1272;-2.3341,-.1757,-2.8878;-2.8538,1.5063,-2.5253;.0648,-1.8679,-2.0367;-.3066,.0697,1.7881;2.4846,-1.2508,-2.0151; Gaussian 16 GINC-HAMILTON18 APULGAR Optimization Sulfoxaflor CONF23 octanol EM64L-G16RevC.01 78 C1[X(C10H10F3N3OS)] 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 0 267.18670959999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8206,.1717,-.6123;4.3559,-.3518,1.1023;4.4864,-.2614,-1.0661;3.8881,1.4976,.0642;-4.2269,-.2814,-.6849;-2.4709,1.4541,.2719;1.561,.0972,.9412;-3.1973,1.7016,2.6288;-1.7821,-1.3107,-.1152;-.3229,-.9475,-.1277;-2.3315,-1.8672,1.1972;-2.2187,.6751,-2.2163;.4835,-1.3154,-1.203;.2727,-.2379,.9256;1.8332,-.9749,-1.1972;2.3096,-.2687,-.1018;3.7603,.1513,-.0041;-2.8809,1.5319,1.5197;-2.0011,-1.9989,-.9357;-1.7951,-2.7941,1.4133;-2.1861,-1.186,2.0358;-3.3936,-2.0979,1.1068;-1.1799,.9877,-2.1272;-2.3341,-.1757,-2.8878;-2.8538,1.5063,-2.5253;.0648,-1.8679,-2.0367;-.3066,.0697,1.7881;2.4846,-1.2508,-2.0151; Optimization Sulfoxaflor CONF23 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 32 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/G4/Sulfoxaflor/gaussian/octanol/CONF23/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 1 1 1 1 2 3 4 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 5 6 9 12 17 17 17 18 14 16 18 10 11 19 13 14 20 21 22 23 24 25 15 26 27 16 28 17 1.4793 1.5964 1.877 1.7856 1.3535 1.3511 1.3541 1.3158 1.3313 1.335 1.1658 1.5037 1.5277 1.0931 1.3935 1.4028 1.0925 1.0901 1.0906 1.0885 1.09 1.0907 1.392 1.0842 1.0836 1.3876 1.0814 1.5135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 9 1 14 1 1 1 10 10 11 9 9 13 9 9 9 20 20 21 1 1 1 23 23 24 10 10 15 7 7 10 13 13 16 7 7 15 2 2 2 3 3 4 1 1 1 1 1 1 6 7 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 9 12 9 12 12 18 16 10 11 19 11 19 19 13 14 14 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 10 27 27 16 28 28 15 17 17 3 4 16 4 16 16 118.782 107.281 111.2637 111.5034 101.3753 105.9072 120.3005 117.6783 110.115 108.4342 100.8097 116.366 109.8919 110.0896 120.2778 121.8653 117.8568 107.6004 112.6632 110.8585 108.2134 108.3584 109.017 109.2136 107.315 105.8477 112.0597 111.1073 111.0176 119.5569 120.2916 120.1506 123.1611 115.8916 120.9471 117.4301 121.2293 121.3406 124.3161 114.2648 121.4191 107.012 106.6669 111.803 107.015 112.308 111.6941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 6 6 18 18 8 8 11 11 -1 -2 184.6427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.0396 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 5 9 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 9 9 9 16 16 14 14 1 1 11 11 19 19 1 1 1 10 10 10 19 19 19 9 9 14 14 9 9 13 13 10 10 26 26 13 13 28 28 7 7 7 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 16 16 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 16 16 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 10 11 19 10 11 19 10 11 19 23 24 25 23 24 25 23 24 25 10 27 15 17 13 14 13 14 13 14 20 21 22 20 21 22 20 21 22 15 26 15 26 7 27 7 27 16 28 16 28 7 17 7 17 2 3 4 2 3 4 51.1703 -74.3307 173.351 175.5367 -56.1027 59.5078 -52.817 75.5436 -168.8459 56.6165 -175.0229 -59.4124 -179.194 -57.5086 61.1129 53.5559 175.2413 -66.1373 -62.9395 58.7459 177.3673 -0.1182 179.7457 -0.0684 -179.9957 -100.7207 79.3554 135.4039 -44.52 9.4564 -170.4675 173.5026 -67.301 55.1774 -61.7605 57.4359 179.9143 64.0876 -176.716 -54.2376 -179.8063 -0.1444 0.1206 179.7825 -179.9842 0.1586 0.0902 -179.767 -0.286 179.6992 -179.9484 0.0369 0.2703 -179.8073 -179.7149 0.2075 58.4655 178.7794 -60.9801 -121.4642 -1.1503 119.0903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00184 0.00226 0.00272 0.00442 0.00623 0.00909 0.01600 0.01721 0.02019 0.02274 0.02604 0.02900 0.03070 0.03570 0.03780 0.04131 0.04160 0.04429 0.04540 0.04660 0.05390 0.06265 0.07482 0.09142 0.10746 0.11174 0.11456 0.11492 0.11732 0.11865 0.12288 0.12335 0.12507 0.12570 0.13414 0.13623 0.14287 0.15136 0.16410 0.17076 0.17362 0.18398 0.19286 0.19856 0.20991 0.21425 0.22037 0.22400 0.23022 0.23103 0.24507 0.25864 0.29144 0.29926 0.32118 0.32311 0.33546 0.33734 0.33826 0.34226 0.34601 0.34821 0.34850 0.35217 0.35821 0.36015 0.36217 0.36429 0.38419 0.42979 0.44651 0.47424 0.50430 0.50658 0.51295 0.55180 0.55423 1.13862 Angle between quadratic step and forces= 75.86 degrees. 1 2 0.00022504 0.00000005 0.00000004 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 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 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 2.79547 3.01669 3.54710 3.37435 2.55774 2.55315 2.55892 2.48650 2.51577 2.52276 2.20296 2.84166 2.88690 2.06575 2.63336 2.65093 2.06455 2.05993 2.06101 2.05692 2.05987 2.06107 2.63059 2.04891 2.04766 2.62215 2.04360 2.86002 2.07314 1.87241 1.94192 1.94610 1.76933 1.84843 2.09964 2.05387 1.92187 1.89253 1.75946 2.03097 1.91798 1.92143 2.09924 2.12695 2.05699 1.87798 1.96634 1.93485 1.88868 1.89121 1.90271 1.90614 1.87300 1.84739 1.95581 1.93919 1.93762 2.08666 2.09948 2.09702 2.14957 2.02269 2.11093 2.04954 2.11585 2.11779 2.16972 1.99430 2.11916 1.86771 1.86169 1.95133 1.86776 1.96014 1.94943 3.22262 3.08992 0.89309 -1.29732 3.02555 3.06369 -0.97918 1.03861 -0.92183 1.31849 -2.94692 0.98814 -3.05473 -1.03694 -3.12752 -1.00371 1.06662 0.93473 3.05854 -1.15431 -1.09850 1.02531 3.09564 -0.00206 3.13715 -0.00119 -3.14152 -1.75791 1.38501 2.36324 -0.77702 0.16505 -2.97522 3.02819 -1.17462 0.96303 -1.07792 1.00245 3.14010 1.11854 -3.08428 -0.94662 -3.13821 -0.00252 0.00211 3.13780 -3.14132 0.00277 0.00157 -3.13753 -0.00499 3.13634 -3.14069 0.00064 0.00472 -3.13823 -3.13662 0.00362 1.02042 3.12029 -1.06430 -2.11995 -0.02008 2.07852 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00010 0.00009 0.00011 -0.00004 -0.00004 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00005 0.00001 -0.00004 -0.00002 0.00004 -0.00001 0.00003 0.00015 0.00002 -0.00000 -0.00004 -0.00002 0.00001 0.00002 0.00003 0.00000 0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00003 -0.00006 0.00003 0.00000 0.00007 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00001 -0.00006 0.00025 0.00029 0.00032 0.00027 -0.00009 -0.00011 -0.00010 -0.00009 -0.00011 -0.00010 -0.00006 -0.00009 -0.00008 0.00058 0.00058 0.00062 0.00058 0.00059 0.00062 0.00054 0.00054 0.00057 0.00003 0.00005 -0.00001 0.00011 -0.00011 -0.00015 -0.00006 -0.00010 -0.00012 -0.00016 0.00012 0.00010 0.00013 0.00008 0.00007 0.00010 0.00014 0.00012 0.00016 0.00000 -0.00001 0.00004 0.00003 -0.00001 -0.00003 -0.00004 -0.00007 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00012 -0.00002 -0.00014 0.00039 0.00038 0.00039 0.00050 0.00049 0.00050 0.00006 -0.00010 0.00009 0.00011 -0.00004 -0.00004 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00005 0.00001 -0.00004 -0.00002 0.00004 -0.00001 0.00003 0.00015 0.00002 -0.00000 -0.00004 -0.00002 0.00001 0.00002 0.00003 0.00000 0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00003 -0.00006 0.00003 0.00000 0.00007 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00001 -0.00006 0.00025 0.00029 0.00032 0.00027 -0.00009 -0.00011 -0.00010 -0.00009 -0.00011 -0.00010 -0.00006 -0.00009 -0.00008 0.00058 0.00058 0.00062 0.00058 0.00059 0.00062 0.00054 0.00054 0.00057 0.00003 0.00005 -0.00001 0.00011 -0.00011 -0.00015 -0.00006 -0.00010 -0.00012 -0.00016 0.00012 0.00010 0.00013 0.00008 0.00007 0.00010 0.00014 0.00012 0.00016 0.00000 -0.00001 0.00004 0.00003 -0.00001 -0.00003 -0.00004 -0.00007 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00012 -0.00002 -0.00014 0.00039 0.00038 0.00039 0.00050 0.00049 0.00050 2.79553 3.01659 3.54719 3.37446 2.55771 2.55311 2.55892 2.48650 2.51576 2.52275 2.20296 2.84164 2.88689 2.06575 2.63339 2.65093 2.06456 2.05994 2.06101 2.05693 2.05987 2.06107 2.63056 2.04891 2.04766 2.62218 2.04361 2.86007 2.07314 1.87236 1.94190 1.94614 1.76933 1.84846 2.09979 2.05389 1.92187 1.89249 1.75944 2.03098 1.91800 1.92145 2.09925 2.12697 2.05697 1.87800 1.96636 1.93486 1.88865 1.89119 1.90271 1.90612 1.87297 1.84733 1.95584 1.93919 1.93769 2.08667 2.09948 2.09702 2.14958 2.02268 2.11092 2.04955 2.11583 2.11781 2.16970 1.99432 2.11917 1.86773 1.86170 1.95130 1.86779 1.96012 1.94944 3.22256 3.09018 0.89338 -1.29700 3.02582 3.06361 -0.97929 1.03850 -0.92192 1.31837 -2.94702 0.98808 -3.05481 -1.03702 -3.12695 -1.00313 1.06724 0.93531 3.05912 -1.15369 -1.09797 1.02585 3.09622 -0.00204 3.13720 -0.00120 -3.14141 -1.75802 1.38486 2.36318 -0.77712 0.16492 -2.97538 3.02831 -1.17453 0.96316 -1.07784 1.00251 3.14019 1.11868 -3.08415 -0.94647 -3.13821 -0.00253 0.00214 3.13783 -3.14132 0.00274 0.00153 -3.13759 -0.00501 3.13635 -3.14070 0.00066 0.00472 -3.13835 -3.13664 0.00348 1.02081 3.12067 -1.06391 -2.11945 -0.01959 2.07902 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.000870 0.000225 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.720082e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 3 4 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 5 6 9 12 17 17 17 18 14 16 18 10 11 19 13 14 20 21 22 23 24 25 15 26 27 16 28 17 1.4793 1.5964 1.877 1.7856 1.3535 1.3511 1.3541 1.3158 1.3313 1.335 1.1658 1.5037 1.5277 1.0931 1.3935 1.4028 1.0925 1.0901 1.0906 1.0885 1.09 1.0907 1.392 1.0842 1.0836 1.3876 1.0814 1.5135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 9 1 14 1 1 1 10 10 11 9 9 13 9 9 9 20 20 21 1 1 1 23 23 24 10 10 15 7 7 10 13 13 16 7 7 15 2 2 2 3 3 4 1 1 1 1 1 1 6 7 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 9 12 9 12 12 18 16 10 11 19 11 19 19 13 14 14 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 10 27 27 16 28 28 15 17 17 3 4 16 4 16 16 118.782 107.281 111.2637 111.5034 101.3753 105.9072 120.3005 117.6783 110.115 108.4342 100.8097 116.366 109.8919 110.0896 120.2778 121.8653 117.8568 107.6004 112.6632 110.8585 108.2134 108.3584 109.017 109.2136 107.315 105.8477 112.0597 111.1073 111.0176 119.5569 120.2916 120.1506 123.1611 115.8916 120.9471 117.4301 121.2293 121.3406 124.3161 114.2648 121.4191 107.012 106.6669 111.803 107.015 112.308 111.6941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 6 18 8 11 -1 184.6427 -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 5 9 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 9 9 9 16 16 14 14 1 1 11 11 19 19 1 1 1 10 10 10 19 19 19 9 9 14 14 9 9 13 13 10 10 26 26 13 13 28 28 7 7 7 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 16 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 16 16 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 18 18 18 10 11 19 10 11 19 10 11 19 23 24 25 23 24 25 23 24 25 10 27 15 17 13 14 13 14 13 14 20 21 22 20 21 22 20 21 22 15 26 15 26 7 27 7 27 16 28 16 28 7 17 7 17 2 3 4 2 3 51.1703 -74.3307 173.351 175.5367 -56.1027 59.5078 -52.817 75.5436 -168.8459 56.6165 -175.0229 -59.4124 -179.194 -57.5086 61.1129 53.5559 175.2413 -66.1373 -62.9395 58.7459 177.3673 -0.1182 179.7457 -0.0684 -179.9957 -100.7207 79.3554 135.4039 -44.52 9.4564 -170.4675 173.5026 -67.301 55.1774 -61.7605 57.4359 179.9143 64.0876 -176.716 -54.2376 -179.8063 -0.1444 0.1206 179.7825 -179.9842 0.1586 0.0902 -179.767 -0.286 179.6992 -179.9484 0.0369 0.2703 -179.8073 -179.7149 0.2075 58.4655 178.7794 -60.9801 -121.4642 -1.1503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 482 A 464 A 464 742 482 71 71 1502.7817562971 28 28 28 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 -0.0329012769 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.396988 0.000000 7.333828 2.174254 0.000000 6.871839 2.171852 2.174798 0.000000 1.479300 8.767168 8.721624 8.341433 0.000000 1.596363 7.110269 7.289506 6.362570 2.647777 0.000000 4.649441 2.835271 3.565893 2.854059 6.023927 4.306463 0.000000 3.603763 7.974787 8.748998 7.538057 3.996634 2.478747 5.297532 0.000000 1.877047 6.330587 6.426424 6.330105 2.713177 2.875485 3.778172 4.313495 0.000000 2.779559 4.874311 4.947794 4.873244 3.999424 3.246743 2.404845 4.783132 1.503740 0.000000 2.769589 6.857564 7.361008 7.161643 3.106411 3.450557 4.367611 3.941440 1.527680 2.575939 0.000000 1.785629 7.435938 6.867187 6.570436 2.700504 2.619406 4.958855 5.048406 2.923876 3.254143 4.257703 0.000000 3.671119 4.608543 4.141601 4.594615 4.850261 4.309692 2.784641 6.110079 2.513198 1.393512 3.740268 3.505795 0.000000 3.478715 4.088577 4.660764 4.101881 4.779362 3.289027 1.331287 4.324742 2.540942 1.402812 3.083837 4.112505 2.395122 0.000000 4.828526 3.469839 2.750539 3.453562 6.121140 5.155924 2.407527 6.863531 3.788662 2.406962 4.886114 4.492148 1.392047 2.735835 0.000000 5.174279 2.375751 2.380814 2.374730 6.562456 5.095186 1.334985 6.454811 4.222290 2.718739 5.077616 5.086002 2.375461 2.281577 1.387584 0.000000 6.608963 1.353500 1.351066 1.354124 8.027842 6.371938 2.394444 7.598963 5.733059 4.230301 6.528964 6.396647 3.785003 3.630333 2.530897 1.513459 0.000000 2.529672 7.489619 8.011248 6.923871 3.155976 1.315797 4.703647 1.165757 3.458487 3.924970 3.458304 3.889786 5.180712 3.664812 5.990758 5.728313 6.952309 0.000000 2.342634 6.875927 6.717424 6.921648 2.822576 3.688130 4.539359 5.275480 1.093148 2.138880 2.162411 2.972843 2.590742 3.425840 3.977348 4.719259 6.219786 4.389817 0.000000 3.735060 6.625458 7.212461 7.248356 4.077958 4.450460 4.454950 4.863612 2.129959 2.819907 1.092511 5.038735 3.771446 3.323851 4.825881 5.051937 6.445736 4.461513 2.488499 0.000000 3.042753 6.660719 7.416139 6.927178 3.519296 3.187901 4.109268 3.116475 2.192115 2.865151 1.090070 4.641679 4.199209 2.859585 5.162544 5.061861 6.427269 2.852464 3.086260 1.768132 0.000000 2.904293 7.943757 8.377843 8.187698 2.684120 3.763659 5.421657 4.097707 2.170209 3.503769 1.090641 4.484753 4.580307 4.115122 5.821432 6.110081 7.580992 3.689075 2.473998 1.770212 1.775539 0.000000 2.377497 6.547418 5.898522 5.544998 3.602049 2.764012 4.209579 5.215304 3.113432 2.911602 4.530767 1.088473 2.987429 3.596099 3.714210 4.225761 5.441755 4.060762 3.318691 5.216821 4.802899 4.987973 0.000000 2.352711 7.791520 7.060077 7.087340 2.906255 3.557856 5.468787 5.890866 3.046365 3.501239 4.421325 1.090036 3.475032 4.619697 4.567644 5.416091 6.750150 4.758277 2.691722 5.064132 5.028326 4.557834 1.806701 0.000000 2.332748 8.281994 7.689720 7.222115 2.909988 2.823744 5.787288 5.169269 3.859117 4.263224 5.050741 1.090673 4.565878 4.972552 5.466998 5.973633 7.206860 4.045202 3.942096 5.926751 5.338336 5.145253 1.797046 1.797369 0.000000 3.809752 5.528601 4.803452 5.509826 4.771031 4.774358 3.868875 6.719321 2.722806 2.154448 4.024979 3.422485 1.084237 3.387562 2.151637 3.367508 4.676044 5.734472 2.344644 4.027378 4.702845 4.679203 3.116295 3.056507 4.487914 0.000000 3.477371 4.731516 5.588337 4.754690 4.648385 2.983203 2.050926 3.424271 2.775774 2.169189 2.863659 4.478598 3.389638 1.083575 3.818678 3.245188 4.445107 2.972736 3.817059 3.249238 2.273904 3.833012 4.115196 5.102428 5.211261 4.303654 0.000000 5.668910 3.745458 2.426235 3.721209 6.910389 6.091298 3.377883 7.909938 4.670988 3.396555 5.821849 5.086350 2.160618 3.816639 1.081426 2.157739 2.763620 7.002005 4.674043 5.696680 6.183041 6.709493 4.295553 5.013705 6.029931 2.497346 4.898948 0.000000 C10H10F3N3OS 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 0 267.18670959999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7241,-.5324,-.4364;4.4144,.9938,.759;4.6025,-.8524,-.374;3.9195,.9642,-1.3555;-4.1133,-.8706,-.057;-2.4385,.8752,-1.133;1.6127,.9609,.325;-3.2376,3.0265,-.1961;-1.6551,-.7755,1.0873;-.2079,-.5532,.7445;-2.2237,.0803,2.2178;-2.0933,-1.6667,-1.6627;.639,-1.6396,.5337;.3361,.7345,.6274;1.9771,-1.4166,.2211;2.4009,-.0986,.1289;3.8348,.2472,-.2099;-2.8854,1.9874,-.5902;-1.8301,-1.8346,1.2937;-1.6655,-.1589,3.126;-2.1226,1.1489,2.0273;-3.2753,-.1521,2.3897;-1.0674,-1.3967,-1.9064;-2.1639,-2.6703,-1.2432;-2.7446,-1.5591,-2.531;.2608,-2.6523,.6176;-.2762,1.6145,.7846;2.6591,-2.2396,.0568; 0.7838766 0.1901499 0.1784089 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= 464 RedAO= T EigKep= 1.36D-06 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 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= 478 478 478 478 478 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1324.53200852142 -1324.53200852 1 1.320585052337e+03 -6.122636734242e+03 1.974765521323e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246251395 LenY= 4246018589 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8674 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= 850000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 3.21D-14 1.15D-09 XBig12= 1.88D+02 7.10D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 3.21D-14 1.15D-09 XBig12= 5.86D+01 8.81D-01. 84 vectors produced by pass 2 Test12= 3.21D-14 1.15D-09 XBig12= 8.31D-01 8.41D-02. 84 vectors produced by pass 3 Test12= 3.21D-14 1.15D-09 XBig12= 4.37D-03 7.55D-03. 84 vectors produced by pass 4 Test12= 3.21D-14 1.15D-09 XBig12= 1.64D-05 2.81D-04. 82 vectors produced by pass 5 Test12= 3.21D-14 1.15D-09 XBig12= 3.25D-08 1.19D-05. 36 vectors produced by pass 6 Test12= 3.21D-14 1.15D-09 XBig12= 4.71D-11 5.01D-07. 4 vectors produced by pass 7 Test12= 3.21D-14 1.15D-09 XBig12= 6.50D-14 2.53D-08. 1 vectors produced by pass 8 Test12= 3.21D-14 1.15D-09 XBig12= 1.01D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 543 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.190 -12.291 238.479 -11.582 7.308 164.812 267.873 -10.223 285.759 -19.089 8.490 187.572 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT23665.900S Thu Nov 2 13:00:21 2023 -89.06775 -24.72810 -24.72381 -24.72374 -19.14662 -14.34834 -14.34290 -14.29990 -10.44222 -10.25032 -10.24832 -10.24172 -10.23345 -10.22340 -10.22211 -10.21535 -10.20969 -10.18251 -8.13567 -6.09857 -6.09665 -6.09582 -1.33129 -1.24483 -1.24080 -1.10661 -0.98314 -0.97237 -0.89888 -0.86526 -0.82475 -0.81204 -0.78788 -0.72854 -0.69567 -0.67881 -0.66384 -0.63885 -0.60997 -0.60800 -0.59481 -0.56363 -0.53494 -0.52415 -0.50299 -0.49638 -0.48879 -0.48718 -0.47819 -0.46069 -0.45524 -0.45338 -0.44992 -0.44373 -0.42871 -0.42809 -0.42422 -0.41403 -0.41279 -0.40769 -0.39525 -0.39025 -0.38283 -0.37284 -0.35841 -0.34087 -0.31536 -0.30120 -0.29502 -0.28283 -0.27016 -0.07224 -0.05424 -0.00800 0.00058 0.00700 0.01177 0.01416 0.01791 0.02572 0.03316 0.03767 0.04029 0.04608 0.04739 0.05588 0.06147 0.06472 0.06552 0.06993 0.07751 0.08038 0.08383 0.08777 0.08958 0.09811 0.10076 0.10286 0.10719 0.10888 0.11323 0.11960 0.12186 0.12375 0.12968 0.13186 0.13689 0.13833 0.14080 0.15426 0.15497 0.16110 0.16330 0.16943 0.17170 0.17465 0.17792 0.18097 0.18120 0.19079 0.19794 0.20031 0.20249 0.20768 0.21080 0.21431 0.21598 0.21926 0.21983 0.22879 0.23023 0.23438 0.23849 0.24104 0.24495 0.24821 0.25183 0.25356 0.26358 0.26433 0.26735 0.27194 0.27479 0.27903 0.28057 0.28354 0.29698 0.29802 0.30559 0.31027 0.31649 0.31872 0.32257 0.32794 0.33426 0.34026 0.34228 0.34699 0.35319 0.35624 0.36284 0.36568 0.37098 0.37833 0.37929 0.38335 0.38923 0.39939 0.40433 0.41333 0.42631 0.43489 0.44795 0.45501 0.46414 0.47191 0.48277 0.48478 0.50853 0.51210 0.52530 0.53496 0.54085 0.54682 0.56344 0.56600 0.57618 0.58660 0.59685 0.60962 0.62189 0.62454 0.62974 0.63517 0.64562 0.64919 0.66412 0.66634 0.67863 0.68703 0.69084 0.70131 0.70990 0.71034 0.71378 0.72231 0.73057 0.73292 0.74069 0.76021 0.76708 0.77157 0.77694 0.78366 0.80044 0.80899 0.81939 0.83002 0.84254 0.84952 0.87439 0.87962 0.89041 0.89571 0.90690 0.91320 0.92454 0.93280 0.94403 0.95455 0.95597 0.96912 0.98129 0.99213 1.00254 1.00558 1.01568 1.03960 1.04983 1.05781 1.06677 1.07788 1.08819 1.09938 1.11236 1.13132 1.14798 1.16265 1.16586 1.19028 1.19548 1.20574 1.22882 1.23575 1.25961 1.26979 1.29707 1.31902 1.33524 1.35795 1.36528 1.38473 1.39258 1.40515 1.41170 1.41530 1.41921 1.42507 1.43603 1.45139 1.46727 1.47611 1.47999 1.48507 1.50027 1.51158 1.52369 1.52594 1.53329 1.54077 1.55642 1.56207 1.57311 1.58034 1.58247 1.59957 1.60909 1.62715 1.64012 1.65167 1.66466 1.67750 1.68771 1.71269 1.72063 1.73565 1.74858 1.76474 1.77025 1.78694 1.80068 1.80801 1.82063 1.82725 1.85900 1.86639 1.88682 1.90389 1.90884 1.92419 1.93708 1.95244 1.96545 1.98619 2.00035 2.00529 2.03574 2.04983 2.06072 2.06893 2.08104 2.09348 2.10317 2.12384 2.15001 2.16171 2.16917 2.18193 2.19308 2.20532 2.21329 2.23923 2.27049 2.29429 2.30495 2.35296 2.38726 2.39525 2.40899 2.44164 2.46627 2.48707 2.49605 2.51015 2.51944 2.53216 2.56009 2.56773 2.57586 2.57782 2.62431 2.62890 2.63569 2.65697 2.70365 2.72050 2.72268 2.73827 2.75849 2.77556 2.80317 2.80856 2.81517 2.84086 2.85269 2.85331 2.88096 2.88507 2.90529 2.91114 2.92231 2.92678 2.94062 2.95035 2.95291 2.97215 2.98283 2.98973 3.01481 3.02788 3.03690 3.06449 3.08467 3.17519 3.18638 3.20205 3.24859 3.29959 3.34901 3.39702 3.41431 3.47755 3.50801 3.53148 3.58237 3.65444 3.69926 3.72008 3.73088 3.73481 3.73773 3.74139 3.75837 3.76235 3.77497 3.80304 3.81619 3.86672 3.89394 3.93788 3.94967 3.95969 3.97059 4.00225 4.04824 4.06270 4.07754 4.09949 4.11476 4.15823 4.19103 4.29993 4.39538 4.49344 4.55884 4.69545 4.71381 4.88999 4.92412 5.06127 5.07928 5.18848 5.23207 6.29815 6.32934 6.34742 6.36934 6.38247 6.41470 6.46322 6.71192 6.74403 8.13899 17.37624 17.39754 17.48362 23.50362 23.67891 23.80121 23.89791 23.91530 23.97056 23.99643 24.04471 24.12151 24.36461 35.56352 35.66239 35.89917 49.87988 66.73769 66.75135 66.81997 189.28469 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 S F F F O N N N C C C C C C C C C C H H H H H H H H H H 0.416332 -0.109757 -0.158234 -0.108594 -0.211987 -0.121278 -0.033083 -0.475333 -0.448026 0.969036 -0.700982 -0.718881 0.025278 -0.826063 -0.133317 -0.702350 0.906646 0.186438 0.279078 0.194162 0.199057 0.196169 0.282466 0.260360 0.273703 0.176801 0.195694 0.186665 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 S F F F O N N N C C C C C C C C C C 0.416332 -0.109757 -0.158234 -0.108594 -0.211987 -0.121278 -0.033083 -0.475333 -0.168948 0.969036 -0.111594 0.097648 0.202079 -0.630369 0.053348 -0.702350 0.906646 0.186438 0.00000 8.08850468e-01 -5.19694174e+00 5.71700563e-01 2.45189612e+02 -1.22914300e+01 2.38478935e+02 -1.15815775e+01 7.30821280e+00 1.64811571e+02 -22.7694 -12.1472 -0.0015 0.0008 0.0009 10.4208 28.7324 38.4594 44.9814 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4593 37.3920 44.4362 68.4813 86.2482 117.1911 127.2924 142.3502 196.1201 212.8787 219.9388 228.7568 230.8794 258.7731 278.2043 300.9070 330.1593 375.8965 404.3639 414.1123 420.3760 444.3691 493.1696 520.4990 557.8834 567.0526 572.3927 604.6525 632.2358 645.1773 666.6697 739.0875 744.0568 779.4117 800.5340 831.2736 875.3003 973.7457 988.7757 1001.0244 1008.7505 1015.8027 1045.4536 1075.8688 1075.9249 1087.0036 1101.6871 1113.8191 1135.1491 1178.0265 1230.3580 1238.0464 1256.2419 1286.4530 1334.8257 1352.1325 1356.0037 1365.2607 1426.4972 1434.3752 1434.8970 1442.4055 1485.7315 1495.6824 1526.2831 1619.0297 1638.5361 2266.4565 3053.3842 3063.0120 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1324.5320085 3.595E-9 1.05E-5 0.1968059 0.2142713 -1324.3177372 -1324.316793 -1324.3820175 -22.4233921,11.8022349,10.6211572,6.6996467,10.7751927,-8.0861953 C01 [X(C10H10F3N3O1S1)] 0.5968689 -3.0422715 -4.2869122 2.4242912 0.2225191 0.3169716 -0.1829609 2.345248 0.778601 0.0833668 0.5718729 2.2603368 -0.888654 0.0846071 -0.3725966 0.0635196 -0.4711297 0.2118959 -0.4456796 0.2138817 -0.8758623 -0.8762354 0.0986577 0.3764936 0.0679795 -0.433718 -0.1610644 0.3662702 -0.1748966 -0.8230268 -0.673606 -0.2228267 -0.0319828 -0.3060754 -1.1857412 -0.0456742 -0.0671248 -0.053758 -0.3593334 -1.8428878 -0.2163811 -0.2420826 -0.1204534 -0.9124606 -0.2076556 -0.1494342 -0.0423435 -0.8321846 -0.7540204 0.1316149 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-0.000002172 -0.000001233 0.000005044 -0.000002510 -0.000001195 0.000002326 -0.000004203 -0.000001462 0.000001675 -0.000000508 0.000001093 0.000003368 -0.000002197 0.000002057 -0.000004898 0.000005385 -0.000001540 0.000002793 -0.000002084 0.000000858 267.18670959999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8206,.1717,-.6123;4.3559,-.3518,1.1023;4.4864,-.2614,-1.0661;3.8881,1.4976,.0642;-4.2269,-.2814,-.6849;-2.4709,1.4541,.2719;1.561,.0972,.9412;-3.1973,1.7016,2.6288;-1.7821,-1.3107,-.1152;-.3229,-.9475,-.1277;-2.3315,-1.8672,1.1972;-2.2187,.6751,-2.2163;.4835,-1.3154,-1.203;.2727,-.2379,.9256;1.8332,-.9749,-1.1972;2.3096,-.2687,-.1018;3.7603,.1513,-.0041;-2.8809,1.5319,1.5197;-2.0011,-1.9989,-.9358;-1.7951,-2.7941,1.4133;-2.1861,-1.186,2.0358;-3.3936,-2.0979,1.1068;-1.1799,.9877,-2.1272;-2.3341,-.1757,-2.8878;-2.8538,1.5063,-2.5253;.0648,-1.8679,-2.0367;-.3066,.0697,1.7881;2.4846,-1.2508,-2.0151; Gaussian 16 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H10F3N3OS)] 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 0 267.18670959999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8206,.1717,-.6123;4.3559,-.3518,1.1023;4.4864,-.2614,-1.0661;3.8881,1.4976,.0642;-4.2269,-.2814,-.6849;-2.4709,1.4541,.2719;1.561,.0972,.9412;-3.1973,1.7016,2.6288;-1.7821,-1.3107,-.1152;-.3229,-.9475,-.1277;-2.3315,-1.8672,1.1972;-2.2187,.6751,-2.2163;.4835,-1.3154,-1.203;.2727,-.2379,.9256;1.8332,-.9749,-1.1972;2.3096,-.2687,-.1018;3.7603,.1513,-.0041;-2.8809,1.5319,1.5197;-2.0011,-1.9989,-.9357;-1.7951,-2.7941,1.4133;-2.1861,-1.186,2.0358;-3.3936,-2.0979,1.1068;-1.1799,.9877,-2.1272;-2.3341,-.1757,-2.8878;-2.8538,1.5063,-2.5253;.0648,-1.8679,-2.0367;-.3066,.0697,1.7881;2.4846,-1.2508,-2.0151; oldchk=/home/apulgar/almacen/pesticidas/G4/Sulfoxaflor/gaussian/octanol/CONF23/ #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 Sulfoxaflor CONF23 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 32 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 482 A 464 A 464 742 482 71 71 1502.7817562971 28 28 28 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 -0.0329012769 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.396988 0.000000 7.333828 2.174254 0.000000 6.871839 2.171852 2.174798 0.000000 1.479300 8.767168 8.721624 8.341433 0.000000 1.596363 7.110269 7.289506 6.362570 2.647777 0.000000 4.649441 2.835271 3.565893 2.854059 6.023927 4.306463 0.000000 3.603763 7.974787 8.748998 7.538057 3.996634 2.478747 5.297532 0.000000 1.877047 6.330587 6.426424 6.330105 2.713177 2.875485 3.778172 4.313495 0.000000 2.779559 4.874311 4.947794 4.873244 3.999424 3.246743 2.404845 4.783132 1.503740 0.000000 2.769589 6.857564 7.361008 7.161643 3.106411 3.450557 4.367611 3.941440 1.527680 2.575939 0.000000 1.785629 7.435938 6.867187 6.570436 2.700504 2.619406 4.958855 5.048406 2.923876 3.254143 4.257703 0.000000 3.671119 4.608543 4.141601 4.594615 4.850261 4.309692 2.784641 6.110079 2.513198 1.393512 3.740268 3.505795 0.000000 3.478715 4.088577 4.660764 4.101881 4.779362 3.289027 1.331287 4.324742 2.540942 1.402812 3.083837 4.112505 2.395122 0.000000 4.828526 3.469839 2.750539 3.453562 6.121140 5.155924 2.407527 6.863531 3.788662 2.406962 4.886114 4.492148 1.392047 2.735835 0.000000 5.174279 2.375751 2.380814 2.374730 6.562456 5.095186 1.334985 6.454811 4.222290 2.718739 5.077616 5.086002 2.375461 2.281577 1.387584 0.000000 6.608963 1.353500 1.351066 1.354124 8.027842 6.371938 2.394444 7.598963 5.733059 4.230301 6.528964 6.396647 3.785003 3.630333 2.530897 1.513459 0.000000 2.529672 7.489619 8.011248 6.923871 3.155976 1.315797 4.703647 1.165757 3.458487 3.924970 3.458304 3.889786 5.180712 3.664812 5.990758 5.728313 6.952309 0.000000 2.342634 6.875927 6.717424 6.921648 2.822576 3.688130 4.539359 5.275480 1.093148 2.138880 2.162411 2.972843 2.590742 3.425840 3.977348 4.719259 6.219786 4.389817 0.000000 3.735060 6.625458 7.212461 7.248356 4.077958 4.450460 4.454950 4.863612 2.129959 2.819907 1.092511 5.038735 3.771446 3.323851 4.825881 5.051937 6.445736 4.461513 2.488499 0.000000 3.042753 6.660719 7.416139 6.927178 3.519296 3.187901 4.109268 3.116475 2.192115 2.865151 1.090070 4.641679 4.199209 2.859585 5.162544 5.061861 6.427269 2.852464 3.086260 1.768132 0.000000 2.904293 7.943757 8.377843 8.187698 2.684120 3.763659 5.421657 4.097707 2.170209 3.503769 1.090641 4.484753 4.580307 4.115122 5.821432 6.110081 7.580992 3.689075 2.473998 1.770212 1.775539 0.000000 2.377497 6.547418 5.898522 5.544998 3.602049 2.764012 4.209579 5.215304 3.113432 2.911602 4.530767 1.088473 2.987429 3.596099 3.714210 4.225761 5.441755 4.060762 3.318691 5.216821 4.802899 4.987973 0.000000 2.352711 7.791520 7.060077 7.087340 2.906255 3.557856 5.468787 5.890866 3.046365 3.501239 4.421325 1.090036 3.475032 4.619697 4.567644 5.416091 6.750150 4.758277 2.691722 5.064132 5.028326 4.557834 1.806701 0.000000 2.332748 8.281994 7.689720 7.222115 2.909988 2.823744 5.787288 5.169269 3.859117 4.263224 5.050741 1.090673 4.565878 4.972552 5.466998 5.973633 7.206860 4.045202 3.942096 5.926751 5.338336 5.145253 1.797046 1.797369 0.000000 3.809752 5.528601 4.803452 5.509826 4.771031 4.774358 3.868875 6.719321 2.722806 2.154448 4.024979 3.422485 1.084237 3.387562 2.151637 3.367508 4.676044 5.734472 2.344644 4.027378 4.702845 4.679203 3.116295 3.056507 4.487914 0.000000 3.477371 4.731516 5.588337 4.754690 4.648385 2.983203 2.050926 3.424271 2.775774 2.169189 2.863659 4.478598 3.389638 1.083575 3.818678 3.245188 4.445107 2.972736 3.817059 3.249238 2.273904 3.833012 4.115196 5.102428 5.211261 4.303654 0.000000 5.668910 3.745458 2.426235 3.721209 6.910389 6.091298 3.377883 7.909938 4.670988 3.396555 5.821849 5.086350 2.160618 3.816639 1.081426 2.157739 2.763620 7.002005 4.674043 5.696680 6.183041 6.709493 4.295553 5.013705 6.029931 2.497346 4.898948 0.000000 C10H10F3N3OS 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 0 267.18670959999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7241,-.5324,-.4364;4.4144,.9938,.759;4.6025,-.8524,-.374;3.9195,.9642,-1.3555;-4.1133,-.8706,-.057;-2.4385,.8752,-1.133;1.6127,.9609,.325;-3.2376,3.0265,-.1961;-1.6551,-.7755,1.0873;-.2079,-.5532,.7445;-2.2237,.0803,2.2178;-2.0933,-1.6667,-1.6627;.639,-1.6396,.5337;.3361,.7345,.6274;1.9771,-1.4166,.2211;2.4009,-.0986,.1289;3.8348,.2472,-.2099;-2.8854,1.9874,-.5902;-1.8301,-1.8346,1.2937;-1.6655,-.1589,3.126;-2.1226,1.1489,2.0273;-3.2753,-.1521,2.3897;-1.0674,-1.3967,-1.9064;-2.1639,-2.6703,-1.2432;-2.7446,-1.5591,-2.531;.2608,-2.6523,.6176;-.2762,1.6145,.7846;2.6591,-2.2396,.0568; 0.7838766 0.1901499 0.1784089 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= 464 RedAO= T EigKep= 1.36D-06 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 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= 478 478 478 478 478 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1324.53200852155 -1324.53200852 1 1.320585052261e+03 -6.122636733808e+03 1.974765520964e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246251395 LenY= 4246018589 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. PT326.700S Thu Nov 2 13:00:36 2023 -89.06775 -24.72810 -24.72381 -24.72374 -19.14662 -14.34834 -14.34290 -14.29990 -10.44222 -10.25032 -10.24832 -10.24172 -10.23345 -10.22340 -10.22211 -10.21535 -10.20969 -10.18251 -8.13567 -6.09857 -6.09665 -6.09582 -1.33129 -1.24483 -1.24080 -1.10661 -0.98314 -0.97237 -0.89888 -0.86526 -0.82475 -0.81204 -0.78788 -0.72854 -0.69567 -0.67881 -0.66384 -0.63885 -0.60997 -0.60800 -0.59481 -0.56363 -0.53494 -0.52415 -0.50299 -0.49638 -0.48879 -0.48718 -0.47819 -0.46069 -0.45524 -0.45338 -0.44992 -0.44373 -0.42871 -0.42809 -0.42422 -0.41403 -0.41279 -0.40769 -0.39525 -0.39025 -0.38283 -0.37284 -0.35841 -0.34087 -0.31536 -0.30120 -0.29502 -0.28283 -0.27016 -0.07224 -0.05424 -0.00800 0.00058 0.00700 0.01177 0.01416 0.01791 0.02572 0.03316 0.03767 0.04029 0.04608 0.04739 0.05588 0.06147 0.06472 0.06552 0.06993 0.07751 0.08038 0.08383 0.08777 0.08958 0.09811 0.10076 0.10286 0.10719 0.10888 0.11323 0.11960 0.12186 0.12375 0.12968 0.13186 0.13689 0.13833 0.14080 0.15426 0.15497 0.16110 0.16330 0.16943 0.17170 0.17465 0.17792 0.18097 0.18120 0.19079 0.19794 0.20031 0.20249 0.20768 0.21080 0.21431 0.21598 0.21926 0.21983 0.22879 0.23023 0.23438 0.23849 0.24104 0.24495 0.24821 0.25183 0.25356 0.26358 0.26433 0.26735 0.27194 0.27479 0.27903 0.28057 0.28354 0.29698 0.29802 0.30559 0.31027 0.31649 0.31872 0.32257 0.32794 0.33426 0.34026 0.34228 0.34699 0.35319 0.35624 0.36284 0.36568 0.37098 0.37833 0.37929 0.38335 0.38923 0.39939 0.40433 0.41333 0.42631 0.43489 0.44795 0.45501 0.46414 0.47191 0.48277 0.48478 0.50853 0.51210 0.52530 0.53496 0.54085 0.54682 0.56344 0.56600 0.57618 0.58660 0.59685 0.60962 0.62189 0.62454 0.62974 0.63517 0.64562 0.64919 0.66412 0.66634 0.67863 0.68703 0.69084 0.70131 0.70990 0.71034 0.71378 0.72231 0.73057 0.73292 0.74069 0.76021 0.76708 0.77157 0.77694 0.78366 0.80044 0.80899 0.81939 0.83002 0.84254 0.84952 0.87439 0.87962 0.89041 0.89571 0.90690 0.91320 0.92454 0.93280 0.94403 0.95455 0.95597 0.96912 0.98129 0.99213 1.00254 1.00558 1.01568 1.03960 1.04983 1.05781 1.06677 1.07788 1.08819 1.09938 1.11236 1.13132 1.14798 1.16265 1.16586 1.19028 1.19548 1.20574 1.22882 1.23575 1.25961 1.26979 1.29707 1.31902 1.33524 1.35795 1.36528 1.38473 1.39258 1.40515 1.41170 1.41530 1.41921 1.42507 1.43603 1.45139 1.46727 1.47611 1.47999 1.48507 1.50027 1.51158 1.52369 1.52594 1.53329 1.54077 1.55642 1.56207 1.57311 1.58034 1.58247 1.59957 1.60909 1.62715 1.64012 1.65167 1.66466 1.67750 1.68771 1.71269 1.72063 1.73565 1.74858 1.76474 1.77025 1.78694 1.80068 1.80801 1.82063 1.82725 1.85900 1.86639 1.88682 1.90389 1.90884 1.92419 1.93708 1.95244 1.96545 1.98619 2.00035 2.00529 2.03574 2.04983 2.06072 2.06893 2.08104 2.09348 2.10317 2.12384 2.15001 2.16171 2.16917 2.18193 2.19308 2.20532 2.21329 2.23923 2.27049 2.29429 2.30495 2.35296 2.38726 2.39525 2.40899 2.44164 2.46627 2.48707 2.49605 2.51015 2.51944 2.53216 2.56009 2.56773 2.57586 2.57782 2.62431 2.62890 2.63569 2.65697 2.70365 2.72050 2.72268 2.73827 2.75849 2.77556 2.80317 2.80856 2.81517 2.84086 2.85269 2.85331 2.88096 2.88507 2.90529 2.91114 2.92231 2.92678 2.94062 2.95035 2.95291 2.97215 2.98283 2.98973 3.01481 3.02788 3.03690 3.06449 3.08467 3.17519 3.18638 3.20205 3.24859 3.29959 3.34901 3.39702 3.41431 3.47755 3.50801 3.53148 3.58237 3.65444 3.69926 3.72008 3.73088 3.73481 3.73773 3.74139 3.75837 3.76235 3.77497 3.80304 3.81619 3.86672 3.89394 3.93788 3.94967 3.95969 3.97059 4.00225 4.04824 4.06270 4.07754 4.09949 4.11476 4.15823 4.19103 4.29993 4.39538 4.49344 4.55884 4.69545 4.71381 4.88999 4.92412 5.06127 5.07928 5.18848 5.23207 6.29815 6.32934 6.34742 6.36934 6.38247 6.41470 6.46322 6.71192 6.74403 8.13899 17.37624 17.39754 17.48362 23.50362 23.67891 23.80121 23.89791 23.91530 23.97056 23.99643 24.04471 24.12151 24.36461 35.56352 35.66239 35.89917 49.87988 66.73769 66.75135 66.81997 189.28469 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 S F F F O N N N C C C C C C C C C C H H H H H H H H H H 0.416332 -0.109757 -0.158234 -0.108593 -0.211987 -0.121278 -0.033083 -0.475333 -0.448025 0.969036 -0.700982 -0.718881 0.025278 -0.826063 -0.133318 -0.702350 0.906646 0.186438 0.279078 0.194162 0.199057 0.196169 0.282466 0.260360 0.273703 0.176801 0.195694 0.186665 -0.00000 2.0559 -13.2093 1.4531 13.4471 -159.5282 -121.3530 -103.3262 15.6628 -0.3136 4.8460 -31.4591 6.7161 24.7430 15.6628 -0.3136 4.8460 156.5470 -117.5919 -5.0870 79.2854 -87.4283 0.3856 -4.8406 -16.7730 -3.9206 -13.6620 -6359.3290 -1349.2146 -667.8205 182.4629 -9.1372 316.5700 15.7015 -17.6379 27.3074 -1335.3768 -976.2176 -301.9022 28.0184 1.0153 48.0082 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2023-11-02T00:00:00.000 0 Wavefunction Sulfoxaflor CONF23 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1324.5320085 RMSD=3.784e-09 Dipole=0.5968682,-3.0422718,-4.2869121 Quadrupole=-22.4233942,11.8022363,10.6211579,6.6996483,10.7751927,-8.0861948 PG=C01 [X(C10H10F3N3O1S1)] 0 -2.8205564047 0.1717374342 -0.6122969448 0 4.3558919034 -0.3518011795 1.1023243096 0 4.4863902096 -0.2614004265 -1.0661264041 0 3.8881340629 1.4976377009 0.0641916805 0 -4.226877391 -0.2813742572 -0.6849475663 0 -2.4708967517 1.4540763232 0.2718528913 0 1.5610435176 0.0972192728 0.9411931189 0 -3.1973031089 1.7015632932 2.6288145766 0 -1.7820639398 -1.3107275453 -0.1151683999 0 -0.3228947262 -0.9475457423 -0.1276961473 0 -2.3314743231 -1.8671610782 1.1972096147 0 -2.218702099 0.6751292241 -2.2163044677 0 0.4834823328 -1.3153657792 -1.2030292944 0 0.2727217536 -0.2379071286 0.9256486974 0 1.833238147 -0.9748940227 -1.1971872598 0 2.3096087191 -0.2687233719 -0.10184107 0 3.7603305828 0.1512894926 -0.0040976984 0 -2.8809351281 1.531949955 1.5197016773 0 -2.0011175647 -1.9989379509 -0.9357504812 0 -1.7951344787 -2.7941117413 1.4132702464 0 -2.1861188491 -1.1860357653 2.03577575 0 -3.3935808681 -2.0979208312 1.1067764096 0 -1.1798737493 0.9876500141 -2.1272033558 0 -2.3340861869 -0.1757389597 -2.8877867677 0 -2.853768919 1.5062508437 -2.5253276085 0 0.0648052042 -1.8678502839 -2.0367203554 0 -0.3066471379 0.0697053877 1.7881111126 0 2.4846244134 -1.2508023338 -2.0151443104 Gaussian 16 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H10F3N3OS)] 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 0 267.18670959999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8206,.1717,-.6123;4.3559,-.3518,1.1023;4.4864,-.2614,-1.0661;3.8881,1.4976,.0642;-4.2269,-.2814,-.6849;-2.4709,1.4541,.2719;1.561,.0972,.9412;-3.1973,1.7016,2.6288;-1.7821,-1.3107,-.1152;-.3229,-.9475,-.1277;-2.3315,-1.8672,1.1972;-2.2187,.6751,-2.2163;.4835,-1.3154,-1.203;.2727,-.2379,.9256;1.8332,-.9749,-1.1972;2.3096,-.2687,-.1018;3.7603,.1513,-.0041;-2.8809,1.5319,1.5197;-2.0011,-1.9989,-.9357;-1.7951,-2.7941,1.4133;-2.1861,-1.186,2.0358;-3.3936,-2.0979,1.1068;-1.1799,.9877,-2.1272;-2.3341,-.1757,-2.8878;-2.8538,1.5063,-2.5253;.0648,-1.8679,-2.0367;-.3066,.0697,1.7881;2.4846,-1.2508,-2.0151; oldchk=/home/apulgar/almacen/pesticidas/G4/Sulfoxaflor/gaussian/octanol/CONF23/ #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 Sulfoxaflor CONF23 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 32 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 482 A 464 A 464 742 482 71 71 1502.7817562971 28 28 28 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 -0.0329012769 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.396988 0.000000 7.333828 2.174254 0.000000 6.871839 2.171852 2.174798 0.000000 1.479300 8.767168 8.721624 8.341433 0.000000 1.596363 7.110269 7.289506 6.362570 2.647777 0.000000 4.649441 2.835271 3.565893 2.854059 6.023927 4.306463 0.000000 3.603763 7.974787 8.748998 7.538057 3.996634 2.478747 5.297532 0.000000 1.877047 6.330587 6.426424 6.330105 2.713177 2.875485 3.778172 4.313495 0.000000 2.779559 4.874311 4.947794 4.873244 3.999424 3.246743 2.404845 4.783132 1.503740 0.000000 2.769589 6.857564 7.361008 7.161643 3.106411 3.450557 4.367611 3.941440 1.527680 2.575939 0.000000 1.785629 7.435938 6.867187 6.570436 2.700504 2.619406 4.958855 5.048406 2.923876 3.254143 4.257703 0.000000 3.671119 4.608543 4.141601 4.594615 4.850261 4.309692 2.784641 6.110079 2.513198 1.393512 3.740268 3.505795 0.000000 3.478715 4.088577 4.660764 4.101881 4.779362 3.289027 1.331287 4.324742 2.540942 1.402812 3.083837 4.112505 2.395122 0.000000 4.828526 3.469839 2.750539 3.453562 6.121140 5.155924 2.407527 6.863531 3.788662 2.406962 4.886114 4.492148 1.392047 2.735835 0.000000 5.174279 2.375751 2.380814 2.374730 6.562456 5.095186 1.334985 6.454811 4.222290 2.718739 5.077616 5.086002 2.375461 2.281577 1.387584 0.000000 6.608963 1.353500 1.351066 1.354124 8.027842 6.371938 2.394444 7.598963 5.733059 4.230301 6.528964 6.396647 3.785003 3.630333 2.530897 1.513459 0.000000 2.529672 7.489619 8.011248 6.923871 3.155976 1.315797 4.703647 1.165757 3.458487 3.924970 3.458304 3.889786 5.180712 3.664812 5.990758 5.728313 6.952309 0.000000 2.342634 6.875927 6.717424 6.921648 2.822576 3.688130 4.539359 5.275480 1.093148 2.138880 2.162411 2.972843 2.590742 3.425840 3.977348 4.719259 6.219786 4.389817 0.000000 3.735060 6.625458 7.212461 7.248356 4.077958 4.450460 4.454950 4.863612 2.129959 2.819907 1.092511 5.038735 3.771446 3.323851 4.825881 5.051937 6.445736 4.461513 2.488499 0.000000 3.042753 6.660719 7.416139 6.927178 3.519296 3.187901 4.109268 3.116475 2.192115 2.865151 1.090070 4.641679 4.199209 2.859585 5.162544 5.061861 6.427269 2.852464 3.086260 1.768132 0.000000 2.904293 7.943757 8.377843 8.187698 2.684120 3.763659 5.421657 4.097707 2.170209 3.503769 1.090641 4.484753 4.580307 4.115122 5.821432 6.110081 7.580992 3.689075 2.473998 1.770212 1.775539 0.000000 2.377497 6.547418 5.898522 5.544998 3.602049 2.764012 4.209579 5.215304 3.113432 2.911602 4.530767 1.088473 2.987429 3.596099 3.714210 4.225761 5.441755 4.060762 3.318691 5.216821 4.802899 4.987973 0.000000 2.352711 7.791520 7.060077 7.087340 2.906255 3.557856 5.468787 5.890866 3.046365 3.501239 4.421325 1.090036 3.475032 4.619697 4.567644 5.416091 6.750150 4.758277 2.691722 5.064132 5.028326 4.557834 1.806701 0.000000 2.332748 8.281994 7.689720 7.222115 2.909988 2.823744 5.787288 5.169269 3.859117 4.263224 5.050741 1.090673 4.565878 4.972552 5.466998 5.973633 7.206860 4.045202 3.942096 5.926751 5.338336 5.145253 1.797046 1.797369 0.000000 3.809752 5.528601 4.803452 5.509826 4.771031 4.774358 3.868875 6.719321 2.722806 2.154448 4.024979 3.422485 1.084237 3.387562 2.151637 3.367508 4.676044 5.734472 2.344644 4.027378 4.702845 4.679203 3.116295 3.056507 4.487914 0.000000 3.477371 4.731516 5.588337 4.754690 4.648385 2.983203 2.050926 3.424271 2.775774 2.169189 2.863659 4.478598 3.389638 1.083575 3.818678 3.245188 4.445107 2.972736 3.817059 3.249238 2.273904 3.833012 4.115196 5.102428 5.211261 4.303654 0.000000 5.668910 3.745458 2.426235 3.721209 6.910389 6.091298 3.377883 7.909938 4.670988 3.396555 5.821849 5.086350 2.160618 3.816639 1.081426 2.157739 2.763620 7.002005 4.674043 5.696680 6.183041 6.709493 4.295553 5.013705 6.029931 2.497346 4.898948 0.000000 C10H10F3N3OS 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 0 267.18670959999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7241,-.5324,-.4364;4.4144,.9938,.759;4.6025,-.8524,-.374;3.9195,.9642,-1.3555;-4.1133,-.8706,-.057;-2.4385,.8752,-1.133;1.6127,.9609,.325;-3.2376,3.0265,-.1961;-1.6551,-.7755,1.0873;-.2079,-.5532,.7445;-2.2237,.0803,2.2178;-2.0933,-1.6667,-1.6627;.639,-1.6396,.5337;.3361,.7345,.6274;1.9771,-1.4166,.2211;2.4009,-.0986,.1289;3.8348,.2472,-.2099;-2.8854,1.9874,-.5902;-1.8301,-1.8346,1.2937;-1.6655,-.1589,3.126;-2.1226,1.1489,2.0273;-3.2753,-.1521,2.3897;-1.0674,-1.3967,-1.9064;-2.1639,-2.6703,-1.2432;-2.7446,-1.5591,-2.531;.2608,-2.6523,.6176;-.2762,1.6145,.7846;2.6591,-2.2396,.0568; 0.7838766 0.1901499 0.1784089 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= 464 RedAO= T EigKep= 1.36D-06 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 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= 478 478 478 478 478 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1324.53200852154 -1324.53200852 1 1.320585052261e+03 -6.122636733808e+03 1.974765520964e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246251395 LenY= 4246018589 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 4.7007 263.76 0.0122 0.000 69 72 0.18859 71 72 0.67528 -1324.35925992 2 Singlet-A 4.7960 258.52 0.0062 0.000 69 72 0.67744 71 72 -0.18724 3 Singlet-A 5.0872 243.72 0.1050 0.000 67 72 0.12008 67 73 0.11964 70 72 0.56875 70 73 -0.10503 71 73 0.34584 4 Singlet-A 5.2014 238.37 0.0694 0.000 69 73 0.56321 70 72 -0.23448 71 73 0.33787 5 Singlet-A 5.2507 236.13 0.0914 0.000 69 73 -0.41676 70 72 -0.24417 71 73 0.50449 6 Singlet-A 5.3555 231.51 0.0098 0.000 67 72 -0.23363 67 73 -0.12220 68 72 -0.40401 70 72 0.17484 70 73 0.47575 7 Singlet-A 5.7191 216.79 0.1084 0.000 67 72 -0.15286 67 73 0.11435 68 72 0.52685 68 73 -0.11263 70 73 0.39679 8 Singlet-A 5.9346 208.92 0.0458 0.000 67 72 -0.39851 68 72 0.12620 68 73 0.50359 70 73 -0.17575 9 Singlet-A 6.1039 203.12 0.0008 0.000 71 74 -0.37384 71 75 0.26601 71 76 0.40693 71 77 0.20185 71 78 0.18918 71 79 0.10926 10 Singlet-A 6.2414 198.65 0.0215 0.000 70 76 0.10047 71 74 0.47907 71 75 0.41832 71 78 0.13477 PT9976.500S Thu Nov 2 13:07:36 2023 -89.06775 -24.72810 -24.72381 -24.72374 -19.14662 -14.34834 -14.34290 -14.29990 -10.44222 -10.25032 -10.24832 -10.24172 -10.23345 -10.22340 -10.22211 -10.21535 -10.20969 -10.18251 -8.13567 -6.09857 -6.09665 -6.09582 -1.33129 -1.24483 -1.24080 -1.10661 -0.98314 -0.97237 -0.89888 -0.86526 -0.82475 -0.81204 -0.78788 -0.72854 -0.69567 -0.67881 -0.66384 -0.63885 -0.60997 -0.60800 -0.59481 -0.56363 -0.53494 -0.52415 -0.50299 -0.49638 -0.48879 -0.48718 -0.47819 -0.46069 -0.45524 -0.45338 -0.44992 -0.44373 -0.42871 -0.42809 -0.42422 -0.41403 -0.41279 -0.40769 -0.39525 -0.39025 -0.38283 -0.37284 -0.35841 -0.34087 -0.31536 -0.30120 -0.29502 -0.28283 -0.27016 -0.07224 -0.05424 -0.00800 0.00058 0.00700 0.01177 0.01416 0.01791 0.02572 0.03316 0.03767 0.04029 0.04608 0.04739 0.05588 0.06147 0.06472 0.06552 0.06993 0.07751 0.08038 0.08383 0.08777 0.08958 0.09811 0.10076 0.10286 0.10719 0.10888 0.11323 0.11960 0.12186 0.12375 0.12968 0.13186 0.13689 0.13833 0.14080 0.15426 0.15497 0.16110 0.16330 0.16943 0.17170 0.17465 0.17792 0.18097 0.18120 0.19079 0.19794 0.20031 0.20249 0.20768 0.21080 0.21431 0.21598 0.21926 0.21983 0.22879 0.23023 0.23438 0.23849 0.24104 0.24495 0.24821 0.25183 0.25356 0.26358 0.26433 0.26735 0.27194 0.27479 0.27903 0.28057 0.28354 0.29698 0.29802 0.30559 0.31027 0.31649 0.31872 0.32257 0.32794 0.33426 0.34026 0.34228 0.34699 0.35319 0.35624 0.36284 0.36568 0.37098 0.37833 0.37929 0.38335 0.38923 0.39939 0.40433 0.41333 0.42631 0.43489 0.44795 0.45501 0.46414 0.47191 0.48277 0.48478 0.50853 0.51210 0.52530 0.53496 0.54085 0.54682 0.56344 0.56600 0.57618 0.58660 0.59685 0.60962 0.62189 0.62454 0.62974 0.63517 0.64562 0.64919 0.66412 0.66634 0.67863 0.68703 0.69084 0.70131 0.70990 0.71034 0.71378 0.72231 0.73057 0.73292 0.74069 0.76021 0.76708 0.77157 0.77694 0.78366 0.80044 0.80899 0.81939 0.83002 0.84254 0.84952 0.87439 0.87962 0.89041 0.89571 0.90690 0.91320 0.92454 0.93280 0.94403 0.95455 0.95597 0.96912 0.98129 0.99213 1.00254 1.00558 1.01568 1.03960 1.04983 1.05781 1.06677 1.07788 1.08819 1.09938 1.11236 1.13132 1.14798 1.16265 1.16586 1.19028 1.19548 1.20574 1.22882 1.23575 1.25961 1.26979 1.29707 1.31902 1.33524 1.35795 1.36528 1.38473 1.39258 1.40515 1.41170 1.41530 1.41921 1.42507 1.43603 1.45139 1.46727 1.47611 1.47999 1.48507 1.50027 1.51158 1.52369 1.52594 1.53329 1.54077 1.55642 1.56207 1.57311 1.58034 1.58247 1.59957 1.60909 1.62715 1.64012 1.65167 1.66466 1.67750 1.68771 1.71269 1.72063 1.73565 1.74858 1.76474 1.77025 1.78694 1.80068 1.80801 1.82063 1.82725 1.85900 1.86639 1.88682 1.90389 1.90884 1.92419 1.93708 1.95244 1.96545 1.98619 2.00035 2.00529 2.03574 2.04983 2.06072 2.06893 2.08104 2.09348 2.10317 2.12384 2.15001 2.16171 2.16917 2.18193 2.19308 2.20532 2.21329 2.23923 2.27049 2.29429 2.30495 2.35296 2.38726 2.39525 2.40899 2.44164 2.46627 2.48707 2.49605 2.51015 2.51944 2.53216 2.56009 2.56773 2.57586 2.57782 2.62431 2.62890 2.63569 2.65697 2.70365 2.72050 2.72268 2.73827 2.75849 2.77556 2.80317 2.80856 2.81517 2.84086 2.85269 2.85331 2.88096 2.88507 2.90529 2.91114 2.92231 2.92678 2.94062 2.95035 2.95291 2.97215 2.98283 2.98973 3.01481 3.02788 3.03690 3.06449 3.08467 3.17519 3.18638 3.20205 3.24859 3.29959 3.34901 3.39702 3.41431 3.47755 3.50801 3.53148 3.58237 3.65444 3.69926 3.72008 3.73088 3.73481 3.73773 3.74139 3.75837 3.76235 3.77497 3.80304 3.81619 3.86672 3.89394 3.93788 3.94967 3.95969 3.97059 4.00225 4.04824 4.06270 4.07754 4.09949 4.11476 4.15823 4.19103 4.29993 4.39538 4.49344 4.55884 4.69545 4.71381 4.88999 4.92412 5.06127 5.07928 5.18848 5.23207 6.29815 6.32934 6.34742 6.36934 6.38247 6.41470 6.46322 6.71192 6.74403 8.13899 17.37624 17.39754 17.48362 23.50362 23.67891 23.80121 23.89791 23.91530 23.97056 23.99643 24.04471 24.12151 24.36461 35.56352 35.66239 35.89917 49.87988 66.73769 66.75135 66.81997 189.28469 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 S F F F O N N N C C C C C C C C C C H H H H H H H H H H 0.416332 -0.109757 -0.158234 -0.108593 -0.211987 -0.121278 -0.033083 -0.475333 -0.448025 0.969036 -0.700982 -0.718881 0.025278 -0.826063 -0.133318 -0.702350 0.906646 0.186438 0.279078 0.194162 0.199057 0.196169 0.282466 0.260360 0.273703 0.176801 0.195694 0.186665 -0.00000 2.0559 -13.2093 1.4531 13.4471 -159.5282 -121.3530 -103.3262 15.6628 -0.3136 4.8460 -31.4591 6.7161 24.7430 15.6628 -0.3136 4.8460 156.5470 -117.5919 -5.0870 79.2854 -87.4283 0.3856 -4.8406 -16.7730 -3.9206 -13.6620 -6359.3290 -1349.2146 -667.8205 182.4629 -9.1372 316.5700 15.7015 -17.6379 27.3074 -1335.3768 -976.2176 -301.9022 28.0184 1.0153 48.0082 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2023-11-02T00:00:00.000 0 Electronic spectrum Sulfoxaflor CONF23 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1324.5320085 RMSD=3.087e-09 PG=C01 [X(C10H10F3N3O1S1)] 0 -2.8205564047 0.1717374342 -0.6122969448 0 4.3558919034 -0.3518011795 1.1023243096 0 4.4863902096 -0.2614004265 -1.0661264041 0 3.8881340629 1.4976377009 0.0641916805 0 -4.226877391 -0.2813742572 -0.6849475663 0 -2.4708967517 1.4540763232 0.2718528913 0 1.5610435176 0.0972192728 0.9411931189 0 -3.1973031089 1.7015632932 2.6288145766 0 -1.7820639398 -1.3107275453 -0.1151683999 0 -0.3228947262 -0.9475457423 -0.1276961473 0 -2.3314743231 -1.8671610782 1.1972096147 0 -2.218702099 0.6751292241 -2.2163044677 0 0.4834823328 -1.3153657792 -1.2030292944 0 0.2727217536 -0.2379071286 0.9256486974 0 1.833238147 -0.9748940227 -1.1971872598 0 2.3096087191 -0.2687233719 -0.10184107 0 3.7603305828 0.1512894926 -0.0040976984 0 -2.8809351281 1.531949955 1.5197016773 0 -2.0011175647 -1.9989379509 -0.9357504812 0 -1.7951344787 -2.7941117413 1.4132702464 0 -2.1861188491 -1.1860357653 2.03577575 0 -3.3935808681 -2.0979208312 1.1067764096 0 -1.1798737493 0.9876500141 -2.1272033558 0 -2.3340861869 -0.1757389597 -2.8877867677 0 -2.853768919 1.5062508437 -2.5253276085 0 0.0648052042 -1.8678502839 -2.0367203554 0 -0.3066471379 0.0697053877 1.7881111126 0 2.4846244134 -1.2508023338 -2.0151443104 Gaussian 16 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H10F3N3OS)] 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 0 267.18670959999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8206,.1717,-.6123;4.3559,-.3518,1.1023;4.4864,-.2614,-1.0661;3.8881,1.4976,.0642;-4.2269,-.2814,-.6849;-2.4709,1.4541,.2719;1.561,.0972,.9412;-3.1973,1.7016,2.6288;-1.7821,-1.3107,-.1152;-.3229,-.9475,-.1277;-2.3315,-1.8672,1.1972;-2.2187,.6751,-2.2163;.4835,-1.3154,-1.203;.2727,-.2379,.9256;1.8332,-.9749,-1.1972;2.3096,-.2687,-.1018;3.7603,.1513,-.0041;-2.8809,1.5319,1.5197;-2.0011,-1.9989,-.9357;-1.7951,-2.7941,1.4133;-2.1861,-1.186,2.0358;-3.3936,-2.0979,1.1068;-1.1799,.9877,-2.1272;-2.3341,-.1757,-2.8878;-2.8538,1.5063,-2.5253;.0648,-1.8679,-2.0367;-.3066,.0697,1.7881;2.4846,-1.2508,-2.0151; oldchk=/home/apulgar/almacen/pesticidas/G4/Sulfoxaflor/gaussian/octanol/CONF23/ #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 Sulfoxaflor CONF23 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 32 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 908 A 800 A 800 1168 908 71 71 1502.7817562971 28 28 28 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 -0.0329012769 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.396988 0.000000 7.333828 2.174254 0.000000 6.871839 2.171852 2.174798 0.000000 1.479300 8.767168 8.721624 8.341433 0.000000 1.596363 7.110269 7.289506 6.362570 2.647777 0.000000 4.649441 2.835271 3.565893 2.854059 6.023927 4.306463 0.000000 3.603763 7.974787 8.748998 7.538057 3.996634 2.478747 5.297532 0.000000 1.877047 6.330587 6.426424 6.330105 2.713177 2.875485 3.778172 4.313495 0.000000 2.779559 4.874311 4.947794 4.873244 3.999424 3.246743 2.404845 4.783132 1.503740 0.000000 2.769589 6.857564 7.361008 7.161643 3.106411 3.450557 4.367611 3.941440 1.527680 2.575939 0.000000 1.785629 7.435938 6.867187 6.570436 2.700504 2.619406 4.958855 5.048406 2.923876 3.254143 4.257703 0.000000 3.671119 4.608543 4.141601 4.594615 4.850261 4.309692 2.784641 6.110079 2.513198 1.393512 3.740268 3.505795 0.000000 3.478715 4.088577 4.660764 4.101881 4.779362 3.289027 1.331287 4.324742 2.540942 1.402812 3.083837 4.112505 2.395122 0.000000 4.828526 3.469839 2.750539 3.453562 6.121140 5.155924 2.407527 6.863531 3.788662 2.406962 4.886114 4.492148 1.392047 2.735835 0.000000 5.174279 2.375751 2.380814 2.374730 6.562456 5.095186 1.334985 6.454811 4.222290 2.718739 5.077616 5.086002 2.375461 2.281577 1.387584 0.000000 6.608963 1.353500 1.351066 1.354124 8.027842 6.371938 2.394444 7.598963 5.733059 4.230301 6.528964 6.396647 3.785003 3.630333 2.530897 1.513459 0.000000 2.529672 7.489619 8.011248 6.923871 3.155976 1.315797 4.703647 1.165757 3.458487 3.924970 3.458304 3.889786 5.180712 3.664812 5.990758 5.728313 6.952309 0.000000 2.342634 6.875927 6.717424 6.921648 2.822576 3.688130 4.539359 5.275480 1.093148 2.138880 2.162411 2.972843 2.590742 3.425840 3.977348 4.719259 6.219786 4.389817 0.000000 3.735060 6.625458 7.212461 7.248356 4.077958 4.450460 4.454950 4.863612 2.129959 2.819907 1.092511 5.038735 3.771446 3.323851 4.825881 5.051937 6.445736 4.461513 2.488499 0.000000 3.042753 6.660719 7.416139 6.927178 3.519296 3.187901 4.109268 3.116475 2.192115 2.865151 1.090070 4.641679 4.199209 2.859585 5.162544 5.061861 6.427269 2.852464 3.086260 1.768132 0.000000 2.904293 7.943757 8.377843 8.187698 2.684120 3.763659 5.421657 4.097707 2.170209 3.503769 1.090641 4.484753 4.580307 4.115122 5.821432 6.110081 7.580992 3.689075 2.473998 1.770212 1.775539 0.000000 2.377497 6.547418 5.898522 5.544998 3.602049 2.764012 4.209579 5.215304 3.113432 2.911602 4.530767 1.088473 2.987429 3.596099 3.714210 4.225761 5.441755 4.060762 3.318691 5.216821 4.802899 4.987973 0.000000 2.352711 7.791520 7.060077 7.087340 2.906255 3.557856 5.468787 5.890866 3.046365 3.501239 4.421325 1.090036 3.475032 4.619697 4.567644 5.416091 6.750150 4.758277 2.691722 5.064132 5.028326 4.557834 1.806701 0.000000 2.332748 8.281994 7.689720 7.222115 2.909988 2.823744 5.787288 5.169269 3.859117 4.263224 5.050741 1.090673 4.565878 4.972552 5.466998 5.973633 7.206860 4.045202 3.942096 5.926751 5.338336 5.145253 1.797046 1.797369 0.000000 3.809752 5.528601 4.803452 5.509826 4.771031 4.774358 3.868875 6.719321 2.722806 2.154448 4.024979 3.422485 1.084237 3.387562 2.151637 3.367508 4.676044 5.734472 2.344644 4.027378 4.702845 4.679203 3.116295 3.056507 4.487914 0.000000 3.477371 4.731516 5.588337 4.754690 4.648385 2.983203 2.050926 3.424271 2.775774 2.169189 2.863659 4.478598 3.389638 1.083575 3.818678 3.245188 4.445107 2.972736 3.817059 3.249238 2.273904 3.833012 4.115196 5.102428 5.211261 4.303654 0.000000 5.668910 3.745458 2.426235 3.721209 6.910389 6.091298 3.377883 7.909938 4.670988 3.396555 5.821849 5.086350 2.160618 3.816639 1.081426 2.157739 2.763620 7.002005 4.674043 5.696680 6.183041 6.709493 4.295553 5.013705 6.029931 2.497346 4.898948 0.000000 C10H10F3N3OS 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 0 267.18670959999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7241,-.5324,-.4364;4.4144,.9938,.759;4.6025,-.8524,-.374;3.9195,.9642,-1.3555;-4.1133,-.8706,-.057;-2.4385,.8752,-1.133;1.6127,.9609,.325;-3.2376,3.0265,-.1961;-1.6551,-.7755,1.0873;-.2079,-.5532,.7445;-2.2237,.0803,2.2178;-2.0933,-1.6667,-1.6627;.639,-1.6396,.5337;.3361,.7345,.6274;1.9771,-1.4166,.2211;2.4009,-.0986,.1289;3.8348,.2472,-.2099;-2.8854,1.9874,-.5902;-1.8301,-1.8346,1.2937;-1.6655,-.1589,3.126;-2.1226,1.1489,2.0273;-3.2753,-.1521,2.3897;-1.0674,-1.3967,-1.9064;-2.1639,-2.6703,-1.2432;-2.7446,-1.5591,-2.531;.2608,-2.6523,.6176;-.2762,1.6145,.7846;2.6591,-2.2396,.0568; 0.7838766 0.1901499 0.1784089 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= 800 RedAO= T EigKep= 1.18D-06 NBF= 800 NBsUse= 799 1.00D-06 EigRej= 9.30D-07 NBFU= 799 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= 897 897 897 897 897 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1324.53476641447 -1324.58264663159 -0.047880217122 -1324.62834102147 -0.045694389881 -1324.63174449306 -0.003403471593 -1324.63189694586 -0.000152452792 -1324.63192760991 -0.000030664059 -1324.63193054311 -0.000002933195 -1324.63193101391 -0.000000470803 -1324.63193104646 -0.000000032546 -1324.63193104988 -0.000000003423 -1324.63193105002 -0.000000000135 -1324.63193105002 0.000000000000 -1324.63193104993 0.000000000083 -1324.63193105 13 1.320143489499e+03 -6.123044110327e+03 1.975514537717e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245053935 LenY= 4244228563 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. PT12738.400S Thu Nov 2 13:16:31 2023 -89.05406 -24.72564 -24.72161 -24.72157 -19.14585 -14.34708 -14.34048 -14.29759 -10.43675 -10.24657 -10.24405 -10.24018 -10.23024 -10.21906 -10.21902 -10.21246 -10.20676 -10.17989 -8.11667 -6.07939 -6.07830 -6.07785 -1.32498 -1.23986 -1.23613 -1.09437 -0.97886 -0.96590 -0.89382 -0.86114 -0.82110 -0.80685 -0.78384 -0.72508 -0.69127 -0.67484 -0.66037 -0.63406 -0.60623 -0.60414 -0.59135 -0.55843 -0.53071 -0.51888 -0.49816 -0.49310 -0.48646 -0.48471 -0.47582 -0.45812 -0.45339 -0.45148 -0.44792 -0.44162 -0.42710 -0.42617 -0.42225 -0.41266 -0.41041 -0.40618 -0.39300 -0.38838 -0.38046 -0.37168 -0.35768 -0.34042 -0.31388 -0.29996 -0.29330 -0.28147 -0.27001 -0.07010 -0.05287 -0.00860 0.00058 0.00795 0.01225 0.01358 0.01755 0.02562 0.03259 0.03684 0.03864 0.04496 0.04690 0.05462 0.06005 0.06315 0.06469 0.06872 0.07520 0.07897 0.08321 0.08707 0.08772 0.09608 0.09929 0.10153 0.10608 0.10795 0.11336 0.11751 0.11927 0.12166 0.12834 0.12872 0.13427 0.13594 0.13869 0.15112 0.15202 0.15818 0.16040 0.16684 0.16915 0.17174 0.17218 0.17808 0.17987 0.18688 0.19111 0.19685 0.19984 0.20201 0.20738 0.20874 0.21014 0.21290 0.21480 0.22209 0.22603 0.22623 0.23335 0.23446 0.23864 0.24355 0.24471 0.24680 0.25350 0.25557 0.25875 0.26281 0.26581 0.26879 0.27081 0.28069 0.28532 0.29127 0.29427 0.30108 0.30350 0.30718 0.31089 0.31807 0.32264 0.32388 0.32906 0.33147 0.33739 0.34087 0.34235 0.34825 0.34982 0.35737 0.35875 0.36381 0.36658 0.37277 0.37508 0.38071 0.38453 0.38748 0.39068 0.39634 0.40448 0.41316 0.41623 0.42480 0.43242 0.43678 0.44195 0.44392 0.45034 0.45620 0.46548 0.47047 0.48003 0.48697 0.48793 0.49493 0.50400 0.51160 0.51314 0.51859 0.52215 0.52832 0.53484 0.54557 0.54954 0.55621 0.56316 0.56653 0.56914 0.57790 0.57851 0.58089 0.58573 0.58902 0.59648 0.60400 0.60581 0.61055 0.61855 0.62550 0.62835 0.63572 0.63691 0.64271 0.65007 0.65581 0.65995 0.66415 0.66623 0.67599 0.68552 0.68915 0.69530 0.70418 0.70597 0.70954 0.71650 0.72595 0.73152 0.73651 0.73751 0.74123 0.74629 0.75454 0.76159 0.76466 0.76918 0.78078 0.78346 0.79414 0.79546 0.80267 0.80743 0.81208 0.81829 0.82755 0.83086 0.83193 0.84309 0.85110 0.86048 0.86552 0.87577 0.88013 0.88907 0.90208 0.90876 0.91548 0.92247 0.93619 0.93852 0.95252 0.95536 0.96070 0.97047 0.97337 0.98462 1.00045 1.00415 1.01439 1.01782 1.02654 1.03666 1.05038 1.05613 1.05920 1.06736 1.07547 1.08173 1.08566 1.10241 1.10906 1.11784 1.12100 1.12720 1.13365 1.14174 1.14632 1.16192 1.16733 1.16987 1.17939 1.18088 1.18746 1.19018 1.19455 1.19913 1.21511 1.21881 1.22578 1.22943 1.23490 1.24049 1.24427 1.25885 1.26629 1.27531 1.28191 1.28521 1.29595 1.30009 1.30673 1.30874 1.31568 1.31913 1.32617 1.33125 1.33846 1.34223 1.34589 1.35012 1.35474 1.36534 1.37101 1.37900 1.38824 1.38985 1.39389 1.39635 1.40616 1.41164 1.41899 1.42002 1.43085 1.43928 1.44827 1.45235 1.46286 1.46897 1.47309 1.47866 1.48405 1.49283 1.50410 1.50671 1.51547 1.51992 1.52999 1.54203 1.55148 1.56548 1.57589 1.58698 1.59123 1.60507 1.60683 1.61548 1.61781 1.63485 1.63954 1.64567 1.66675 1.67236 1.68161 1.68703 1.68904 1.69926 1.70805 1.71392 1.71976 1.73433 1.73974 1.75184 1.76187 1.77239 1.78088 1.79094 1.80374 1.81376 1.83582 1.83862 1.86461 1.88210 1.89127 1.90299 1.90571 1.92223 1.94409 1.95716 1.96906 1.97478 1.98621 1.99596 2.00111 2.00479 2.03034 2.03726 2.05042 2.06166 2.06867 2.07170 2.08487 2.09602 2.10975 2.11711 2.15337 2.16532 2.16773 2.17879 2.19400 2.20458 2.22494 2.23631 2.24064 2.24789 2.27974 2.28075 2.29642 2.30653 2.31380 2.33278 2.33886 2.36625 2.37479 2.38949 2.41608 2.42604 2.43651 2.44465 2.46714 2.47249 2.49236 2.50486 2.51595 2.54074 2.54353 2.57347 2.58420 2.59995 2.60927 2.62083 2.65732 2.67811 2.69938 2.71629 2.72593 2.75378 2.77752 2.78295 2.78932 2.80192 2.81280 2.82216 2.83504 2.84887 2.85589 2.86538 2.87500 2.88051 2.88653 2.90909 2.92007 2.92926 2.94736 2.94854 2.96713 2.97139 2.98338 2.99710 2.99859 3.01274 3.02679 3.03257 3.03683 3.04504 3.05843 3.06871 3.07526 3.09015 3.09520 3.11719 3.13393 3.14091 3.14631 3.15636 3.16570 3.18755 3.19434 3.20656 3.21305 3.22394 3.23123 3.24862 3.25234 3.26530 3.27618 3.29717 3.30230 3.32198 3.33380 3.34593 3.35227 3.36880 3.37573 3.39153 3.40214 3.40684 3.41592 3.42890 3.44395 3.47268 3.48728 3.50043 3.50353 3.51672 3.53354 3.54008 3.54911 3.56895 3.57947 3.58053 3.60935 3.61821 3.62116 3.65065 3.65762 3.67140 3.67986 3.68352 3.69574 3.70411 3.71047 3.71315 3.73120 3.73812 3.74558 3.76880 3.79529 3.81837 3.82972 3.84358 3.87757 3.88882 3.91062 3.93243 3.95408 3.95945 3.97189 3.97459 3.98351 4.01057 4.06353 4.07717 4.08957 4.11075 4.13152 4.14716 4.17038 4.18280 4.19541 4.20896 4.22643 4.25651 4.26654 4.28185 4.28962 4.30034 4.31783 4.31917 4.33025 4.33998 4.36155 4.36687 4.37178 4.38864 4.39476 4.42283 4.43447 4.45102 4.46179 4.48060 4.48877 4.49806 4.50938 4.52380 4.54137 4.54367 4.55390 4.56985 4.59512 4.60081 4.60672 4.62307 4.63395 4.63775 4.64548 4.68163 4.69078 4.70944 4.71140 4.71798 4.73193 4.74018 4.74701 4.75591 4.76981 4.77769 4.79860 4.84088 4.85726 4.88201 4.90139 4.90577 4.91036 4.91889 4.94445 4.95368 4.97988 5.01245 5.01501 5.04280 5.05722 5.09646 5.12887 5.15718 5.16426 5.16833 5.18468 5.18963 5.20171 5.23838 5.26231 5.34399 5.37594 5.39268 5.42781 5.43373 5.47784 5.54019 5.61815 5.66990 5.69356 5.70970 5.72222 5.78597 5.81469 5.82527 5.85858 5.88562 5.96616 6.01015 6.10557 6.12192 6.13011 6.21503 6.34481 6.36661 6.45734 6.50160 6.51236 6.52667 6.55315 6.58228 6.58907 6.59690 6.59858 6.61552 6.61868 6.63854 6.69996 6.70897 6.72232 6.73346 6.77434 6.78608 6.80444 6.83331 6.85708 6.87928 6.89309 6.94405 7.04951 7.05019 7.05961 7.09813 7.15658 7.17606 7.18507 7.21280 7.22357 7.25397 7.26592 7.27563 7.28804 7.29975 7.33327 7.35173 7.36124 7.38681 7.41350 7.41995 7.43519 7.45933 7.47396 7.49397 7.50302 7.53953 7.56220 7.57599 7.61280 7.66604 7.67645 7.69090 7.74340 7.76731 7.78548 7.83783 7.84613 7.86974 7.88164 7.93316 7.99259 8.01589 8.03520 8.08802 8.09096 8.11492 8.17376 8.23331 8.24390 8.31231 8.39095 8.42033 8.65078 8.79056 8.94901 8.98597 9.08488 9.13494 10.22165 10.22665 10.28698 10.35751 10.38967 10.50112 10.58390 10.70709 10.78311 11.08061 11.08773 11.15455 11.16054 11.20071 11.50146 14.33927 14.35463 14.46966 14.47639 14.69306 17.88921 17.93371 18.11033 19.27403 19.28264 19.31077 19.33276 19.34260 19.35045 19.35983 19.36869 19.40419 19.43643 19.45317 19.46398 19.62105 19.84577 19.85516 24.17527 24.23535 24.32303 24.41321 24.48343 24.92140 25.19987 25.37436 25.39668 25.67058 36.04985 36.32656 37.38831 50.13825 66.98201 67.02359 67.04201 190.01223 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 S F F F O N N N C C C C C C C C C C H H H H H H H H H H 0.646686 -0.479748 -0.545236 -0.477375 -0.586654 -0.704160 -1.156062 -1.136824 -0.112998 0.642550 -0.416046 -0.304929 0.064289 -0.169590 -0.168481 -0.027421 1.884775 1.158983 0.153329 0.176898 0.211498 0.169398 0.241411 0.212822 0.193341 0.169645 0.203178 0.156722 -0.00000 1.9950 -13.0374 1.2762 13.2508 -157.3032 -120.8498 -102.5399 16.0691 -0.1036 4.6350 -30.4056 6.0478 24.3577 16.0691 -0.1036 4.6350 151.9905 -116.6949 -6.5177 79.4640 -88.2028 0.0656 -4.7073 -16.2171 -4.3023 -13.0804 -6277.0597 -1347.6460 -666.0362 193.7495 -8.7473 317.9667 15.9129 -15.7726 26.1471 -1325.3667 -968.2855 -300.4615 27.4497 1.3510 48.6209 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2023-11-02T00:00:00.000 0 Single Point SulfoxaflorCONF23 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1324.631931 RMSD=2.007e-09 Dipole=0.5765089,-2.9479241,-4.2609313 Quadrupole=-21.6225401,11.5997221,10.0228181,6.6789446,11.0762073,-8.1020567 PG=C01 [X(C10H10F3N3O1S1)] 0 -2.8205564047 0.1717374342 -0.6122969448 0 4.3558919034 -0.3518011795 1.1023243096 0 4.4863902096 -0.2614004265 -1.0661264041 0 3.8881340629 1.4976377009 0.0641916805 0 -4.226877391 -0.2813742572 -0.6849475663 0 -2.4708967517 1.4540763232 0.2718528913 0 1.5610435176 0.0972192728 0.9411931189 0 -3.1973031089 1.7015632932 2.6288145766 0 -1.7820639398 -1.3107275453 -0.1151683999 0 -0.3228947262 -0.9475457423 -0.1276961473 0 -2.3314743231 -1.8671610782 1.1972096147 0 -2.218702099 0.6751292241 -2.2163044677 0 0.4834823328 -1.3153657792 -1.2030292944 0 0.2727217536 -0.2379071286 0.9256486974 0 1.833238147 -0.9748940227 -1.1971872598 0 2.3096087191 -0.2687233719 -0.10184107 0 3.7603305828 0.1512894926 -0.0040976984 0 -2.8809351281 1.531949955 1.5197016773 0 -2.0011175647 -1.9989379509 -0.9357504812 0 -1.7951344787 -2.7941117413 1.4132702464 0 -2.1861188491 -1.1860357653 2.03577575 0 -3.3935808681 -2.0979208312 1.1067764096 0 -1.1798737493 0.9876500141 -2.1272033558 0 -2.3340861869 -0.1757389597 -2.8877867677 0 -2.853768919 1.5062508437 -2.5253276085 0 0.0648052042 -1.8678502839 -2.0367203554 0 -0.3066471379 0.0697053877 1.7881111126 0 2.4846244134 -1.2508023338 -2.0151443104