Gaussian 16 GINC-HAMILTON15 APULGAR Optimization Sulfoxaflor CONF24 gas 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 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:-2.8305,-.2221,-.2832;4.5139,-1.0919,-.1349;3.892,.4869,-1.4566;4.2957,.9177,.6144;-4.1552,-.8237,-.3323;-2.6103,1.1802,.3645;1.8317,-1.3547,-.4557;-3.6494,3.1551,-.7206;-1.7205,-1.2631,.7044;-.288,-.857,.5375;-2.2315,-1.2685,2.1399;-2.1564,-.2235,-1.9411;.2526,.2781,1.1292;.5618,-1.6383,-.2415;1.5876,.5778,.9185;2.3298,-.2707,.1117;3.7763,.0085,-.2163;-3.1836,2.2184,-.2261;-1.872,-2.2549,.2658;-2.1709,-.2829,2.5953;-3.2656,-1.6047,2.187;-1.6235,-1.9578,2.7235;-2.8003,.426,-2.5339;-1.1423,.1661,-1.9379;-2.1902,-1.2345,-2.3421;-.3594,.9326,1.7336;.1902,-2.5429,-.7148;2.0262,1.4554,1.3702; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5524848/Gau-3793014.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5524848/" chk=/home/apulgar/almacen/pesticidas/G4/Sulfoxaflor/gaussian/gas/CONF24/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF24 gas 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 1.4557 1.5603 1.8141 1.7898 1.3272 1.3344 1.3366 1.3249 1.3187 1.321 1.1571 1.4983 1.5238 1.095 1.3896 1.3926 1.0874 1.0884 1.0888 1.0899 1.0863 1.0881 1.3843 1.0809 1.0865 1.3863 1.0802 1.5093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 120.9219 109.7567 108.1301 101.7338 109.3957 105.8648 117.2676 118.0258 111.6439 108.0394 102.533 115.2522 109.4576 109.1339 123.0862 119.5867 117.3271 111.8782 111.1313 108.6537 108.3523 108.5556 108.1706 106.3093 110.3966 109.2945 109.8412 109.5673 111.3033 119.1582 120.8291 120.0044 123.9071 115.9546 120.1383 118.1894 120.255 121.5542 123.3871 114.8308 121.7585 107.8217 108.0543 111.4601 107.4671 110.5712 111.3015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 -1 -2 181.5338 estimate D2E/DX2|estimate D2E/DX2 182.0246 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 -65.1568 173.0498 61.3879 167.3664 -64.9047 50.2798 -63.4162 64.3127 179.4972 50.8916 178.6205 -66.195 64.1935 -176.7222 -53.981 -69.3202 49.7642 172.5054 -178.237 -59.1527 63.5886 0.5851 -179.3271 0.0918 -178.1657 75.1023 -104.9595 -48.645 131.2932 -172.0805 7.8577 -64.9655 56.2966 175.2003 60.6616 -178.0763 -59.1726 -175.7318 -54.4697 64.4339 -179.8993 -0.9441 0.1613 179.1164 179.3484 -0.7429 -0.7099 179.1988 0.4411 -179.9721 -178.5229 1.0639 -0.5987 177.5413 179.8201 -2.0398 -44.9228 74.9969 -165.6332 136.7884 -103.2919 16.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1508.8342077899 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= 1.38D-06 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 Berny optimization. local minimum Step number 15 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00226 0.00363 0.00445 0.00623 0.00875 0.01624 0.01693 0.02240 0.02264 0.02279 0.02314 0.02473 0.02630 0.04317 0.04826 0.05586 0.05860 0.05902 0.06038 0.06416 0.07185 0.07959 0.08284 0.09534 0.09881 0.10643 0.12680 0.13991 0.15869 0.15950 0.15998 0.16012 0.16022 0.16023 0.16063 0.16168 0.16759 0.17858 0.18836 0.20647 0.21925 0.22319 0.22404 0.23640 0.24247 0.24677 0.25281 0.25830 0.27418 0.27492 0.29732 0.30283 0.33188 0.34254 0.34815 0.34857 0.34985 0.35043 0.35185 0.35194 0.35428 0.35870 0.36170 0.36831 0.43778 0.46277 0.47701 0.48910 0.50304 0.55956 0.58118 0.59685 0.60614 0.61036 0.66939 0.86405 1.29631 -3.68471510e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 2.77968 2.99107 3.49433 3.42759 2.54443 2.54541 2.55628 2.51330 2.51309 2.51623 2.19657 2.84438 2.89482 2.06677 2.63929 2.64646 2.05878 2.06138 2.06329 2.06098 2.05627 2.05792 2.62799 2.04397 2.05522 2.63117 2.04329 2.87137 2.11543 1.90316 1.88735 1.77320 1.91226 1.85467 2.05996 2.04901 1.95236 1.88166 1.76357 2.01722 1.91735 1.91448 2.14359 2.08638 2.05322 1.94165 1.93253 1.89004 1.89842 1.90209 1.89845 1.83973 1.90559 1.88428 1.93540 1.93239 1.96152 2.07769 2.10136 2.10381 2.16231 2.02330 2.09757 2.06050 2.11567 2.10699 2.16364 2.00142 2.11812 1.87829 1.87430 1.94488 1.87419 1.94373 1.94487 3.18325 3.18898 -1.27967 2.89320 0.93653 2.90753 -1.13928 0.86862 -1.12285 1.11353 3.12142 0.87695 3.11333 -1.16195 1.18243 -3.02073 -0.88344 -1.15681 0.92322 3.06051 -3.05959 -0.97956 1.15773 0.00055 -3.13681 0.00257 -3.13767 1.27253 -1.87150 -0.88956 2.24959 -3.06691 0.07224 -1.16123 0.95208 3.03207 1.03740 -3.13248 -1.05249 -3.06695 -0.95365 1.12634 3.14001 -0.02881 0.00081 3.11518 -3.14148 -0.00428 -0.00220 3.13499 0.00197 3.13683 -3.11236 0.02250 -0.00385 3.13631 -3.13875 0.00141 -1.04447 1.05310 -3.13774 2.09843 -2.08718 0.00516 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00002 0.00000 0.00002 -0.00000 -0.00002 0.00000 -0.00000 -0.00005 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00003 -0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00020 0.00020 0.00021 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00005 0.00005 0.00005 0.00001 -0.00001 0.00000 -0.00006 0.00004 0.00004 0.00004 0.00004 0.00003 0.00004 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00005 0.00000 0.00007 -0.00030 -0.00033 -0.00031 -0.00036 -0.00039 -0.00037 -0.00001 0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00006 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00002 -0.00001 0.00009 0.00008 0.00007 0.00005 0.00004 0.00003 0.00006 0.00005 0.00004 0.00003 0.00003 0.00002 0.00023 0.00021 0.00023 0.00024 0.00022 0.00024 0.00025 0.00023 0.00025 -0.00002 0.00003 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00002 0.00004 0.00004 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00000 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0.00007 0.00008 0.00003 0.00002 0.00002 0.00004 0.00003 0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00004 -0.00030 -0.00026 -0.00026 -0.00032 -0.00029 -0.00029 2.77966 2.99113 3.49432 3.42754 2.54446 2.54541 2.55628 2.51331 2.51309 2.51623 2.19657 2.84438 2.89483 2.06677 2.63928 2.64647 2.05878 2.06138 2.06329 2.06099 2.05627 2.05792 2.62800 2.04397 2.05522 2.63117 2.04329 2.87136 2.11544 1.90318 1.88735 1.77317 1.91224 1.85469 2.05990 2.04900 1.95237 1.88164 1.76358 2.01722 1.91734 1.91447 2.14359 2.08638 2.05322 1.94165 1.93252 1.89003 1.89841 1.90210 1.89846 1.83974 1.90559 1.88429 1.93538 1.93238 1.96152 2.07768 2.10137 2.10381 2.16232 2.02329 2.09757 2.06049 2.11567 2.10700 2.16365 2.00142 2.11812 1.87833 1.87430 1.94485 1.87420 1.94373 1.94484 3.18324 3.18899 -1.27938 2.89347 0.93681 2.90759 -1.13921 0.86868 -1.12278 1.11361 3.12150 0.87700 3.11338 -1.16191 1.18269 -3.02049 -0.88318 -1.15654 0.92346 3.06077 -3.05929 -0.97928 1.15802 0.00055 -3.13680 0.00257 -3.13770 1.27258 -1.87145 -0.88950 2.24965 -3.06684 0.07232 -1.16120 0.95209 3.03209 1.03744 -3.13246 -1.05246 -3.06693 -0.95364 1.12636 3.14000 -0.02882 0.00080 3.11516 -3.14147 -0.00430 -0.00219 3.13498 0.00197 3.13683 -3.11235 0.02250 -0.00385 3.13634 -3.13874 0.00145 -1.04477 1.05284 -3.13800 2.09811 -2.08747 0.00487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.000748 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.348307e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 1.4709 1.5828 1.8491 1.8138 1.3465 1.347 1.3527 1.33 1.3299 1.3315 1.1624 1.5052 1.5319 1.0937 1.3967 1.4004 1.0895 1.0908 1.0918 1.0906 1.0881 1.089 1.3907 1.0816 1.0876 1.3924 1.0813 1.5195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 121.2053 109.0429 108.1371 101.5967 109.5645 106.265 118.0271 117.3996 111.8619 107.811 101.0448 115.5781 109.856 109.6918 122.8186 119.5406 117.6407 111.2483 110.7258 108.2912 108.7712 108.9817 108.7732 105.409 109.1821 107.9612 110.8903 110.7175 112.3868 119.0429 120.3991 120.5394 123.8913 115.9263 120.1819 118.0578 121.2192 120.7218 123.9673 114.6731 121.3596 107.6183 107.3894 111.4331 107.383 111.3674 111.4328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 -1 182.387 -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 -73.3199 165.768 53.6593 166.5889 -65.2758 49.7682 -64.3348 63.8004 178.8444 50.2456 178.3809 -66.5751 67.7482 -173.0753 -50.6175 -66.2801 52.8964 175.3543 -175.3014 -56.1249 66.3329 0.0317 -179.7262 0.1473 -179.7755 72.9106 -107.2291 -50.9681 128.8922 -175.721 4.1393 -66.5334 54.5499 173.7247 59.4387 -179.478 -60.3032 -175.7234 -54.6402 64.5346 179.9092 -1.6507 0.0464 178.4865 -179.9936 -0.2455 -0.1262 179.622 0.1127 179.7271 -178.3251 1.2893 -0.2206 179.6973 -179.837 0.0808 -59.8438 60.3381 -179.7792 120.2312 -119.5869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0323573210 0 0 0 0 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 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1.331530 6.848144 4.226510 2.723619 5.110546 4.995174 2.386242 2.274053 1.392353 0.000000 6.682233 1.346454 1.346975 1.352725 8.048669 6.608204 2.402264 7.995127 5.742455 4.241609 6.600065 6.274860 3.797891 3.634005 2.539564 1.519461 0.000000 2.500491 8.390018 7.582516 7.463870 3.306554 1.329980 6.181408 1.162375 3.928816 4.295820 4.386405 3.137870 4.119179 5.402135 5.113287 6.032422 7.293853 0.000000 2.321697 6.592554 6.613457 6.994288 2.757164 3.540285 3.904911 5.812984 1.093689 2.140096 2.161452 3.047244 3.432168 2.575407 4.540892 4.670408 6.136942 4.714155 0.000000 2.986350 7.158398 7.440263 6.900094 3.623307 2.730938 5.148658 5.083189 2.177894 2.847986 1.089459 4.584636 2.898559 4.161095 4.214468 5.139248 6.584419 3.971444 3.073242 0.000000 2.867861 8.110270 8.369283 8.186492 2.784212 3.389124 5.769985 5.692143 2.172395 3.499681 1.090837 4.526043 4.151445 4.545009 5.497918 6.135519 7.638093 4.584972 2.472473 1.772481 0.000000 3.708997 6.747121 7.373045 7.035398 4.146310 4.090385 4.742103 6.568534 2.142110 2.809981 1.091849 5.062723 3.385848 3.692144 4.528366 5.055467 6.474782 5.412236 2.499693 1.775634 1.774446 0.000000 2.351717 8.080213 6.964186 7.675408 2.916775 3.000699 5.478324 3.311573 3.853433 4.207944 5.044650 1.090624 4.752058 4.656166 5.577892 5.859082 7.066944 2.891035 4.023066 5.243598 5.183432 5.936270 0.000000 2.402266 6.286598 5.232020 5.969918 3.574253 2.954422 3.727889 4.013588 3.066840 2.822338 4.473781 1.088131 3.349797 3.065712 3.967799 4.091456 5.288794 3.327016 3.341537 4.681291 4.964602 5.162929 1.794388 0.000000 2.386216 7.369749 6.512295 7.455077 2.826427 3.682108 4.579586 4.868824 3.140622 3.545728 4.535174 1.089004 4.545550 3.613230 5.366038 5.328955 6.583870 4.152389 2.861792 5.073098 4.696707 5.207116 1.793240 1.809026 0.000000 3.368303 5.526947 5.508481 4.787828 4.665273 2.613222 3.874539 4.537219 2.779829 2.156242 2.959225 4.220220 1.081622 3.383879 2.152329 3.376521 4.686231 3.575756 3.825592 2.373669 3.906945 3.390402 4.868522 3.772914 4.959484 0.000000 3.906849 4.751032 4.754478 5.585066 4.745859 4.872411 2.053315 6.900211 2.714589 2.162299 3.953427 3.643607 3.387607 1.087577 3.808673 3.242555 4.455433 5.906453 2.315400 4.643249 4.615466 3.903655 4.722054 3.336966 3.328854 4.298768 0.000000 5.423227 3.721619 3.713708 2.401222 6.846622 4.784759 3.371277 6.124477 4.701572 3.393582 5.165248 5.601375 2.159134 3.801988 1.081262 2.155459 2.760116 5.426229 5.523681 4.737757 6.212168 5.260358 6.260903 4.740972 6.269860 2.500808 4.888557 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:2.7601,-.2494,.3723;-4.7339,-.6767,-.06;-4.1051,.8982,1.2998;-4.2297,1.2917,-.8362;4.0373,-.9293,.6368;2.6498,.8941,-.7166;-2.0376,-.9965,.7942;3.5997,3.1458,-.2337;1.5388,-1.4849,-.2612;.1347,-.9428,-.2475;2.0409,-1.9865,-1.6187;2.1022,.351,1.9524;-.3133,.0215,-1.1531;-.7783,-1.4143,.704;-1.6284,.4659,-1.0705;-2.4416,-.0754,-.0783;-3.888,.3608,.0839;3.1815,2.0799,-.4336;1.6378,-2.2787,.4846;2.0239,-1.1921,-2.3641;3.0592,-2.3688,-1.5364;1.387,-2.7965,-1.948;2.7869,1.1379,2.2711;1.1013,.7479,1.7953;2.1135,-.4785,2.6578;.3611,.4345,-1.891;-.4752,-2.1699,1.4252;-2.0108,1.2144,-1.7507; 0.7703937 0.1848253 0.1720007 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. 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= 1.47D-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= 477 477 477 477 477 MxSgAt= 28 MxSgA2= 28. 1 -7.54744161e-01 -2.04741264e+00 5.18873851e-03 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 0.004020604 -0.002689672 -0.004486724 0.009441459 -0.011163488 0.001409677 0.001928465 0.005876723 -0.014759001 0.006147320 0.010093039 0.009087765 -0.014310314 -0.007557599 -0.000624487 0.002587763 0.009095788 0.007721466 0.006824224 -0.007017950 -0.007097009 -0.003971252 0.009348376 -0.004337862 0.003499391 -0.006259547 0.003262801 -0.000798048 -0.000693728 0.000898015 -0.001945905 -0.000759066 0.005255023 0.002897478 -0.000003465 -0.010494572 -0.002489239 0.003712279 0.003878477 -0.006321994 -0.005723474 -0.001942656 0.001270220 0.005516222 0.003071322 -0.000642258 0.003125434 0.002596418 -0.009091068 -0.002653693 0.003070607 0.002245704 -0.002666748 0.002101109 -0.000873176 0.001211404 -0.001049964 0.000363057 0.001591049 -0.000163161 -0.001812467 -0.000296513 -0.000719812 0.001602045 -0.001425428 0.000623648 -0.001507152 0.000850862 0.000943281 0.001257475 0.000544445 0.001726260 -0.000741372 -0.001602126 0.000850828 -0.000943336 0.000009881 -0.000115343 -0.000650455 -0.000920255 -0.000474972 0.002012834 0.000457251 -0.000231136 0.014759001 0.004819890 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1324.50098239667 -1324.50098349686 -0.000001100192 -1324.50098350215 -0.000000005283 -1324.50098350556 -0.000000003411 -1324.50098350825 -0.000000002690 -1324.50098350867 -0.000000000422 -1324.50098350865 0.000000000024 -1324.50098350864 0.000000000010 -1324.50098350868 -0.000000000041 -1324.50098350856 0.000000000121 -1324.50098351 10 1.320648832286e+03 -6.109568889820e+03 1.968370185207e+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) PT48182.400S Thu Nov 2 12:55:57 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 0.053962 -0.078792 -0.079075 -0.132731 -0.039015 -0.001728 0.017033 -0.328818 -0.255760 0.770278 -0.521444 -0.686600 -0.717792 -0.178155 0.007607 -0.867329 0.911796 0.170356 0.230429 0.190919 0.189148 0.165424 0.257333 0.236443 0.224509 0.168116 0.133825 0.160060 -0.00000 -89.08166 -24.73337 -24.72849 -24.72845 -19.15523 -14.36376 -14.35590 -14.29648 -10.44994 -10.27701 -10.27140 -10.26116 -10.25160 -10.24897 -10.24040 -10.23469 -10.23254 -10.21507 -8.14915 -6.11139 -6.11032 -6.11001 -1.33774 -1.25052 -1.24754 -1.11977 -1.00650 -0.98250 -0.90235 -0.88362 -0.84735 -0.82510 -0.80926 -0.74772 -0.72412 -0.69379 -0.68979 -0.65124 -0.61625 -0.61562 -0.61273 -0.57749 -0.55942 -0.55207 -0.52960 -0.51105 -0.50607 -0.49373 -0.49064 -0.48818 -0.47873 -0.47364 -0.46607 -0.45409 -0.44893 -0.44780 -0.43858 -0.43472 -0.43224 -0.41821 -0.40911 -0.40486 -0.39668 -0.36648 -0.35714 -0.35466 -0.33654 -0.31472 -0.31222 -0.29691 -0.27302 -0.09398 -0.07781 -0.03043 -0.01882 -0.01048 -0.00375 0.00224 0.00712 0.01287 0.01530 0.02600 0.02840 0.03157 0.03475 0.03762 0.04708 0.05323 0.05453 0.06151 0.06266 0.06512 0.07058 0.07565 0.08211 0.08549 0.08696 0.08869 0.09231 0.09803 0.10368 0.10665 0.10691 0.11280 0.11426 0.11721 0.12244 0.12477 0.13365 0.13530 0.13783 0.14392 0.15152 0.15512 0.15779 0.16267 0.16423 0.16913 0.17033 0.17392 0.17795 0.18111 0.18293 0.18941 0.19553 0.19722 0.19963 0.20484 0.20839 0.21283 0.21701 0.22140 0.22807 0.22993 0.23158 0.23840 0.24169 0.24319 0.25072 0.25257 0.25799 0.26700 0.26847 0.27878 0.27993 0.28263 0.28621 0.28869 0.29742 0.30120 0.30653 0.30994 0.31441 0.31778 0.32371 0.33475 0.33626 0.33868 0.34135 0.34869 0.35039 0.35565 0.36157 0.36723 0.37256 0.37485 0.38197 0.38332 0.39105 0.40097 0.41212 0.41764 0.43301 0.44705 0.45223 0.45942 0.46422 0.47148 0.48373 0.49365 0.50408 0.51312 0.51843 0.52239 0.53279 0.54459 0.54598 0.55320 0.56976 0.58578 0.59458 0.59860 0.60844 0.61504 0.62345 0.63238 0.64220 0.65021 0.65700 0.66000 0.66858 0.67775 0.68359 0.69212 0.69720 0.70453 0.71513 0.72255 0.73291 0.74015 0.74391 0.75782 0.76267 0.77457 0.77797 0.79407 0.80598 0.81242 0.82519 0.83784 0.85056 0.86563 0.88057 0.88507 0.89379 0.90011 0.90567 0.92271 0.93771 0.94154 0.94568 0.95532 0.96586 0.97224 0.97581 0.99474 1.00544 1.00788 1.02975 1.03948 1.04805 1.05378 1.06670 1.10208 1.10562 1.11109 1.12939 1.13986 1.16265 1.17100 1.17717 1.20743 1.21083 1.21831 1.22700 1.25759 1.28319 1.31089 1.32172 1.34042 1.35124 1.35624 1.37539 1.39237 1.40271 1.41143 1.41511 1.41690 1.43235 1.44001 1.45060 1.45523 1.46758 1.47005 1.47918 1.49488 1.50206 1.51222 1.51498 1.52232 1.52954 1.53578 1.53981 1.54896 1.56721 1.57725 1.58482 1.61183 1.62015 1.62345 1.63277 1.65147 1.65862 1.66498 1.68427 1.69362 1.71189 1.72628 1.75606 1.76407 1.77677 1.78623 1.79831 1.80080 1.82438 1.84699 1.86299 1.87700 1.90207 1.90627 1.91357 1.92407 1.94846 1.95949 1.96968 1.99191 2.01187 2.01879 2.03504 2.04624 2.07617 2.08183 2.09148 2.10458 2.12068 2.13029 2.14818 2.15792 2.16617 2.17115 2.21124 2.23672 2.26917 2.28137 2.29566 2.32626 2.35813 2.37486 2.38524 2.41756 2.42942 2.44593 2.47363 2.48153 2.49851 2.50856 2.53291 2.53962 2.54528 2.56141 2.57821 2.59696 2.62223 2.63656 2.66009 2.69274 2.70332 2.71973 2.74315 2.74946 2.78278 2.80005 2.80899 2.80954 2.81867 2.84474 2.85270 2.86639 2.88450 2.89403 2.90521 2.92033 2.92895 2.93397 2.93922 2.95772 2.96553 2.98564 2.98825 3.01368 3.02562 3.03975 3.05864 3.14169 3.15319 3.20670 3.22021 3.25438 3.33518 3.36836 3.43282 3.45964 3.49364 3.52793 3.56592 3.61223 3.68573 3.69357 3.69483 3.71557 3.72996 3.73390 3.75301 3.75825 3.76980 3.77480 3.78504 3.85665 3.89309 3.92052 3.92835 3.93690 3.95502 4.00324 4.02938 4.04696 4.07732 4.10943 4.11745 4.16083 4.19757 4.25714 4.37393 4.47473 4.59449 4.68374 4.68559 4.89760 4.92179 5.05112 5.08386 5.18702 5.20403 6.29151 6.32646 6.34404 6.36517 6.38013 6.40811 6.45829 6.72436 6.74206 8.13979 17.36739 17.37386 17.48068 23.49741 23.65812 23.78095 23.86526 23.88245 23.93504 23.96764 24.01750 24.09352 24.34970 35.54202 35.64198 35.90370 49.86933 66.72947 66.74590 66.81514 189.28540 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 -0.004008 -0.080549 -0.080870 -0.149078 -0.025284 -0.004889 0.027350 -0.325989 -0.201688 0.831553 -0.506664 -0.673037 -0.704521 -0.240028 0.018867 -0.887974 0.885239 0.154322 0.225657 0.191909 0.189921 0.165967 0.255410 0.236684 0.225509 0.175717 0.136919 0.163555 -0.00000 -5.88405388e-01 -2.04478741e+00 4.56657878e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4956 -5.1973 0.1161 5.4095 -154.7749 -124.0242 -103.0616 -18.2393 7.4312 2.9059 -27.4880 3.2627 24.2253 -18.2393 7.4312 2.9059 -138.6916 -75.4730 10.9865 -76.9516 -46.4733 -6.2221 -2.4381 1.0860 3.3124 13.7479 -6375.4556 -1417.2720 -664.1913 -243.3523 1.6249 -329.1133 12.2783 39.8570 -2.4177 -1396.3443 -1024.2559 -301.0606 57.0359 8.9282 -25.8388 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1324.5009835 2.163E-9 5.479E-6 -18.4962634,0.6568545,17.8394089,15.9355113,1.4356702,2.5789518 C01 [X(C10H10F3N3O1S1)] 0.4639798 -1.9975669 0.5691319 0.000001120 -0.000015501 -0.000005839 0.000009148 -0.000016151 0.000011759 -0.000004135 0.000003311 -0.000005186 -0.000002726 0.000004446 0.000003871 0.000002291 -0.000000255 -0.000000989 0.000005597 0.000015176 -0.000001747 0.000005115 -0.000002961 -0.000003885 -0.000001254 0.000002548 -0.000000399 -0.000003323 0.000005285 -0.000011234 0.000005146 0.000005987 0.000003805 -0.000003593 -0.000001894 0.000012205 -0.000003765 -0.000001958 0.000012671 -0.000007672 -0.000003703 -0.000000743 -0.000000833 0.000001159 -0.000001981 0.000004098 0.000001753 -0.000000699 0.000004024 0.000004595 0.000004068 -0.000013425 0.000004667 -0.000014535 0.000000366 -0.000009935 0.000006793 0.000000424 -0.000001156 0.000001430 0.000000165 0.000000215 -0.000001455 0.000001140 0.000000442 -0.000001858 0.000001268 0.000000578 -0.000002931 0.000000747 0.000002528 -0.000000103 0.000000311 0.000000296 -0.000000670 -0.000001707 0.000000886 -0.000001893 -0.000000243 0.000000292 -0.000000100 0.000001276 0.000000213 -0.000000205 0.000000439 -0.000000861 -0.000000150 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:-2.8756,-.2303,-.2717;4.5868,-.9818,.2552;4.0252,.1501,-1.5135;4.2174,1.1565,.4057;-4.1964,-.876,-.3177;-2.6746,1.1774,.4235;1.859,-1.3714,-.4587;-3.4978,3.2366,-.7113;-1.7175,-1.2941,.7011;-.2841,-.8709,.5228;-2.2205,-1.3333,2.1475;-2.2159,-.1734,-1.9604;.2394,.29,1.0964;.5791,-1.6625,-.245;1.5768,.6051,.8818;2.3354,-.2588,.0964;3.8016,.0164,-.192;-3.1401,2.2552,-.2014;-1.8792,-2.2669,.2282;-2.1405,-.3549,2.62;-3.2613,-1.6575,2.1857;-1.6095,-2.0472,2.7036;-2.8587,.5235,-2.4993;-1.19,.1881,-1.9315;-2.2914,-1.1737,-2.3843;-.3936,.9468,1.6776;.2165,-2.5786,-.7055;2.0173,1.4972,1.3053; Gaussian 16 GINC-HAMILTON15 APULGAR Optimization Sulfoxaflor CONF24 gas 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:-2.8756,-.2303,-.2717;4.5868,-.9818,.2552;4.0252,.1501,-1.5135;4.2174,1.1565,.4057;-4.1964,-.876,-.3177;-2.6746,1.1774,.4235;1.859,-1.3714,-.4587;-3.4978,3.2366,-.7113;-1.7175,-1.2941,.7011;-.2841,-.8709,.5228;-2.2205,-1.3333,2.1475;-2.2159,-.1734,-1.9604;.2394,.29,1.0964;.5791,-1.6625,-.245;1.5768,.6051,.8818;2.3354,-.2588,.0964;3.8016,.0164,-.192;-3.1401,2.2552,-.2014;-1.8792,-2.2669,.2282;-2.1405,-.3549,2.62;-3.2613,-1.6575,2.1857;-1.6095,-2.0472,2.7036;-2.8587,.5235,-2.4993;-1.19,.1881,-1.9315;-2.2914,-1.1737,-2.3843;-.3936,.9468,1.6776;.2165,-2.5786,-.7055;2.0173,1.4972,1.3053; Optimization Sulfoxaflor CONF24 gas 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/gas/CONF24/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 1.4709 1.5828 1.8491 1.8138 1.3465 1.347 1.3527 1.33 1.3299 1.3315 1.1624 1.5052 1.5319 1.0937 1.3967 1.4004 1.0895 1.0908 1.0918 1.0906 1.0881 1.089 1.3907 1.0816 1.0876 1.3924 1.0813 1.5195 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 121.2053 109.0429 108.1371 101.5967 109.5645 106.265 118.0271 117.3996 111.8619 107.811 101.0448 115.5781 109.856 109.6918 122.8186 119.5406 117.6407 111.2483 110.7258 108.2912 108.7712 108.9817 108.7732 105.409 109.1821 107.9612 110.8903 110.7175 112.3868 119.0429 120.3991 120.5394 123.8913 115.9263 120.1819 118.0578 121.2192 120.7218 123.9673 114.6731 121.3596 107.6183 107.3894 111.4331 107.383 111.3674 111.4328 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 23 -1 -2 182.387 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.715 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 -73.3199 165.768 53.6593 166.5889 -65.2758 49.7682 -64.3348 63.8004 178.8444 50.2456 178.3809 -66.5751 67.7482 -173.0753 -50.6175 -66.2801 52.8964 175.3543 -175.3014 -56.1249 66.3329 0.0317 -179.7262 0.1473 -179.7755 72.9106 -107.2291 -50.9681 128.8922 -175.721 4.1393 -66.5334 54.5499 173.7247 59.4387 -179.478 -60.3032 -175.7234 -54.6402 64.5346 179.9092 -1.6507 0.0464 178.4865 -179.9936 -0.2455 -0.1262 179.622 0.1127 179.7271 -178.3251 1.2893 -0.2206 179.6973 -179.837 0.0808 -59.8438 60.3381 -179.7792 120.2312 -119.5869 0.2958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00094 0.00140 0.00274 0.00352 0.00482 0.00571 0.01425 0.01649 0.01965 0.02165 0.02494 0.02803 0.02925 0.03617 0.03895 0.04049 0.04165 0.04504 0.04572 0.04686 0.05185 0.06301 0.07215 0.09512 0.09733 0.10868 0.11236 0.11525 0.11844 0.12103 0.12117 0.12383 0.12654 0.13017 0.13116 0.13305 0.14339 0.14969 0.15707 0.16323 0.18224 0.18362 0.19287 0.19607 0.19987 0.21040 0.21298 0.21826 0.22715 0.22751 0.24778 0.25823 0.29032 0.29492 0.32153 0.33602 0.33785 0.34189 0.34341 0.34434 0.34642 0.34697 0.34724 0.34831 0.35109 0.36302 0.36667 0.37914 0.39081 0.43183 0.44468 0.46926 0.50802 0.51142 0.52371 0.54949 0.55740 1.16421 Angle between quadratic step and forces= 79.66 degrees. 1 2 0.00032079 0.00000011 0.00000009 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 2.77968 2.99107 3.49433 3.42759 2.54443 2.54541 2.55628 2.51330 2.51309 2.51623 2.19657 2.84438 2.89482 2.06677 2.63929 2.64646 2.05878 2.06138 2.06329 2.06098 2.05627 2.05792 2.62799 2.04397 2.05522 2.63117 2.04329 2.87137 2.11543 1.90316 1.88735 1.77320 1.91226 1.85467 2.05996 2.04901 1.95236 1.88166 1.76357 2.01722 1.91735 1.91448 2.14359 2.08638 2.05322 1.94165 1.93253 1.89004 1.89842 1.90209 1.89845 1.83973 1.90559 1.88428 1.93540 1.93239 1.96152 2.07769 2.10136 2.10381 2.16231 2.02330 2.09757 2.06050 2.11567 2.10699 2.16364 2.00142 2.11812 1.87829 1.87430 1.94488 1.87419 1.94373 1.94487 3.18325 3.18898 -1.27967 2.89320 0.93653 2.90753 -1.13928 0.86862 -1.12285 1.11353 3.12142 0.87695 3.11333 -1.16195 1.18243 -3.02073 -0.88344 -1.15681 0.92322 3.06051 -3.05959 -0.97956 1.15773 0.00055 -3.13681 0.00257 -3.13767 1.27253 -1.87150 -0.88956 2.24959 -3.06691 0.07224 -1.16123 0.95208 3.03207 1.03740 -3.13248 -1.05249 -3.06695 -0.95365 1.12634 3.14001 -0.02881 0.00081 3.11518 -3.14148 -0.00428 -0.00220 3.13499 0.00197 3.13683 -3.11236 0.02250 -0.00385 3.13631 -3.13875 0.00141 -1.04447 1.05310 -3.13774 2.09843 -2.08718 0.00516 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00007 -0.00006 0.00007 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00003 0.00002 0.00000 -0.00004 -0.00006 0.00004 -0.00002 -0.00002 0.00005 -0.00002 0.00003 -0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00000 0.00000 0.00004 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00056 0.00055 0.00054 0.00014 0.00013 0.00011 0.00017 0.00016 0.00013 0.00010 0.00009 0.00007 0.00075 0.00070 0.00074 0.00075 0.00070 0.00074 0.00080 0.00074 0.00079 -0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00007 0.00004 0.00003 0.00002 0.00003 0.00006 0.00005 0.00006 0.00002 0.00001 0.00002 -0.00005 -0.00005 -0.00002 -0.00002 0.00004 0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00031 -0.00028 -0.00026 -0.00033 -0.00030 -0.00028 -0.00001 0.00004 -0.00007 -0.00006 0.00007 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00003 0.00002 0.00000 -0.00004 -0.00006 0.00004 -0.00002 -0.00002 0.00005 -0.00002 0.00003 -0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00000 0.00000 0.00004 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00056 0.00055 0.00054 0.00014 0.00013 0.00011 0.00017 0.00016 0.00013 0.00010 0.00009 0.00007 0.00075 0.00070 0.00074 0.00075 0.00070 0.00074 0.00080 0.00074 0.00079 -0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00007 0.00004 0.00003 0.00002 0.00003 0.00006 0.00005 0.00006 0.00002 0.00001 0.00002 -0.00005 -0.00005 -0.00002 -0.00002 0.00004 0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00031 -0.00028 -0.00026 -0.00033 -0.00030 -0.00028 2.77967 2.99111 3.49426 3.42753 2.54450 2.54540 2.55629 2.51328 2.51309 2.51623 2.19657 2.84439 2.89486 2.06677 2.63927 2.64647 2.05878 2.06138 2.06329 2.06099 2.05628 2.05792 2.62800 2.04397 2.05522 2.63116 2.04329 2.87133 2.11547 1.90318 1.88735 1.77316 1.91221 1.85472 2.05994 2.04899 1.95241 1.88163 1.76359 2.01720 1.91735 1.91446 2.14359 2.08636 2.05323 1.94163 1.93251 1.89001 1.89843 1.90211 1.89848 1.83973 1.90559 1.88432 1.93535 1.93238 1.96153 2.07768 2.10137 2.10381 2.16231 2.02329 2.09757 2.06050 2.11568 2.10699 2.16365 2.00140 2.11813 1.87832 1.87428 1.94484 1.87420 1.94375 1.94485 3.18324 3.18900 -1.27911 2.89375 0.93707 2.90766 -1.13915 0.86873 -1.12269 1.11368 3.12156 0.87705 3.11343 -1.16188 1.18318 -3.02004 -0.88270 -1.15606 0.92391 3.06125 -3.05879 -0.97882 1.15851 0.00055 -3.13680 0.00256 -3.13770 1.27254 -1.87152 -0.88954 2.24958 -3.06684 0.07228 -1.16119 0.95210 3.03210 1.03746 -3.13243 -1.05243 -3.06693 -0.95364 1.12636 3.13996 -0.02886 0.00079 3.11515 -3.14144 -0.00426 -0.00218 3.13500 0.00198 3.13684 -3.11235 0.02252 -0.00384 3.13633 -3.13875 0.00143 -1.04478 1.05282 -3.13800 2.09810 -2.08748 0.00489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001781 0.000321 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.074910e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 1.4709 1.5828 1.8491 1.8138 1.3465 1.347 1.3527 1.33 1.3299 1.3315 1.1624 1.5052 1.5319 1.0937 1.3967 1.4004 1.0895 1.0908 1.0918 1.0906 1.0881 1.089 1.3907 1.0816 1.0876 1.3924 1.0813 1.5195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 121.2053 109.0429 108.1371 101.5967 109.5645 106.265 118.0271 117.3996 111.8619 107.811 101.0448 115.5781 109.856 109.6918 122.8186 119.5406 117.6407 111.2483 110.7258 108.2912 108.7712 108.9817 108.7732 105.409 109.1821 107.9612 110.8903 110.7175 112.3868 119.0429 120.3991 120.5394 123.8913 115.9263 120.1819 118.0578 121.2192 120.7218 123.9673 114.6731 121.3596 107.6183 107.3894 111.4331 107.383 111.3674 111.4328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 -1 182.387 -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 -73.3199 165.768 53.6593 166.5889 -65.2758 49.7682 -64.3348 63.8004 178.8444 50.2456 178.3809 -66.5751 67.7482 -173.0753 -50.6175 -66.2801 52.8964 175.3543 -175.3014 -56.1249 66.3329 0.0317 -179.7262 0.1473 -179.7755 72.9106 -107.2291 -50.9681 128.8922 -175.721 4.1393 -66.5334 54.5499 173.7247 59.4387 -179.478 -60.3032 -175.7234 -54.6402 64.5346 179.9092 -1.6507 0.0464 178.4865 -179.9936 -0.2455 -0.1262 179.622 0.1127 179.7271 -178.3251 1.2893 -0.2206 179.6973 -179.837 0.0808 -59.8438 60.3381 -179.7792 120.2312 -119.5869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1496.0810920667 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 -0.0322032485 0.000000 7.518619 0.000000 7.021912 2.173745 0.000000 7.258969 2.175200 2.175530 0.000000 1.470943 8.802539 8.371264 8.686024 0.000000 1.582808 7.577518 7.049431 6.892089 2.661106 0.000000 4.873754 2.846455 2.849553 3.563633 6.077324 5.275269 0.000000 3.549622 9.170131 8.171060 8.068467 4.190013 2.491139 7.070628 0.000000 1.849120 6.327773 6.322103 6.427742 2.712531 2.664812 3.760697 5.068685 0.000000 2.785250 4.879492 4.874327 4.938378 4.001622 3.149616 2.409739 5.359404 1.505180 0.000000 2.738385 7.074160 7.390023 7.118973 3.192297 3.079312 4.841134 5.539720 1.531874 2.569664 0.000000 1.813802 7.199936 6.265423 6.982438 2.667323 2.778112 4.504993 3.851253 2.930506 3.222536 4.268531 0.000000 3.441735 4.607043 4.600329 4.129457 4.799541 3.119588 2.793135 5.090916 2.548512 1.396651 3.129076 3.948025 0.000000 3.739914 4.095722 4.095151 4.648352 4.840450 4.370201 1.329871 6.390673 2.511055 1.400446 3.697343 3.601691 2.393052 0.000000 4.674646 3.459928 3.455297 2.739258 6.079691 4.314182 2.404851 5.934223 3.806841 2.402171 4.447357 4.802994 1.390673 2.721589 0.000000 5.224024 2.369999 2.369494 2.375029 6.573961 5.222039 1.331530 6.848144 4.226510 2.723619 5.110546 4.995174 2.386242 2.274053 1.392353 0.000000 6.682233 1.346454 1.346975 1.352725 8.048669 6.608204 2.402264 7.995127 5.742455 4.241609 6.600065 6.274860 3.797891 3.634005 2.539564 1.519461 0.000000 2.500491 8.390018 7.582516 7.463870 3.306554 1.329980 6.181408 1.162375 3.928816 4.295820 4.386405 3.137870 4.119179 5.402135 5.113287 6.032422 7.293853 0.000000 2.321697 6.592554 6.613457 6.994288 2.757164 3.540285 3.904911 5.812984 1.093689 2.140096 2.161452 3.047244 3.432168 2.575407 4.540892 4.670408 6.136942 4.714155 0.000000 2.986350 7.158398 7.440263 6.900094 3.623307 2.730938 5.148658 5.083189 2.177894 2.847986 1.089459 4.584636 2.898559 4.161095 4.214468 5.139248 6.584419 3.971444 3.073242 0.000000 2.867861 8.110270 8.369283 8.186492 2.784212 3.389124 5.769985 5.692143 2.172395 3.499681 1.090837 4.526043 4.151445 4.545009 5.497918 6.135519 7.638093 4.584972 2.472473 1.772481 0.000000 3.708997 6.747121 7.373045 7.035398 4.146310 4.090385 4.742103 6.568534 2.142110 2.809981 1.091849 5.062723 3.385848 3.692144 4.528366 5.055467 6.474782 5.412236 2.499693 1.775634 1.774446 0.000000 2.351717 8.080213 6.964186 7.675408 2.916775 3.000699 5.478324 3.311573 3.853433 4.207944 5.044650 1.090624 4.752058 4.656166 5.577892 5.859082 7.066944 2.891035 4.023066 5.243598 5.183432 5.936270 0.000000 2.402266 6.286598 5.232020 5.969918 3.574253 2.954422 3.727889 4.013588 3.066840 2.822338 4.473781 1.088131 3.349797 3.065712 3.967799 4.091456 5.288794 3.327016 3.341537 4.681291 4.964602 5.162929 1.794388 0.000000 2.386216 7.369749 6.512295 7.455077 2.826427 3.682108 4.579586 4.868824 3.140622 3.545728 4.535174 1.089004 4.545550 3.613230 5.366038 5.328955 6.583870 4.152389 2.861792 5.073098 4.696707 5.207116 1.793240 1.809026 0.000000 3.368303 5.526947 5.508481 4.787828 4.665273 2.613222 3.874539 4.537219 2.779829 2.156242 2.959225 4.220220 1.081622 3.383879 2.152329 3.376521 4.686231 3.575756 3.825592 2.373669 3.906945 3.390402 4.868522 3.772914 4.959484 0.000000 3.906849 4.751032 4.754478 5.585066 4.745859 4.872411 2.053315 6.900211 2.714589 2.162299 3.953427 3.643607 3.387607 1.087577 3.808673 3.242555 4.455433 5.906453 2.315400 4.643249 4.615466 3.903655 4.722054 3.336966 3.328854 4.298768 0.000000 5.423227 3.721619 3.713708 2.401222 6.846622 4.784759 3.371277 6.124477 4.701572 3.393582 5.165248 5.601375 2.159134 3.801988 1.081262 2.155459 2.760116 5.426229 5.523681 4.737757 6.212168 5.260358 6.260903 4.740972 6.269860 2.500808 4.888557 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:2.7601,-.2494,.3723;-4.7339,-.6767,-.06;-4.1051,.8982,1.2998;-4.2297,1.2917,-.8362;4.0373,-.9293,.6368;2.6498,.8941,-.7166;-2.0376,-.9965,.7942;3.5997,3.1458,-.2337;1.5388,-1.4849,-.2612;.1347,-.9428,-.2475;2.0409,-1.9865,-1.6187;2.1022,.351,1.9524;-.3133,.0215,-1.1531;-.7783,-1.4143,.704;-1.6284,.4659,-1.0705;-2.4416,-.0754,-.0783;-3.888,.3608,.0839;3.1815,2.0799,-.4336;1.6378,-2.2787,.4846;2.0239,-1.1921,-2.3641;3.0592,-2.3688,-1.5364;1.387,-2.7965,-1.948;2.7869,1.1379,2.2711;1.1013,.7479,1.7953;2.1135,-.4785,2.6578;.3611,.4345,-1.891;-.4752,-2.1699,1.4252;-2.0108,1.2144,-1.7507; 0.7703937 0.1848253 0.1720007 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= 1.47D-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= 477 477 477 477 477 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1324.50098350862 -1324.50098351 1 1.320648832264e+03 -6.109568889506e+03 1.968370184916e+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 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= 840000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.23% of shell-pairs survive, threshold= 0.20 IRatSp=83. 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= 1.78D+02 5.57D+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= 5.48D+01 1.29D+00. 84 vectors produced by pass 2 Test12= 3.21D-14 1.15D-09 XBig12= 1.32D+00 1.17D-01. 84 vectors produced by pass 3 Test12= 3.21D-14 1.15D-09 XBig12= 6.42D-03 8.66D-03. 84 vectors produced by pass 4 Test12= 3.21D-14 1.15D-09 XBig12= 1.93D-05 3.57D-04. 82 vectors produced by pass 5 Test12= 3.21D-14 1.15D-09 XBig12= 3.06D-08 1.38D-05. 37 vectors produced by pass 6 Test12= 3.21D-14 1.15D-09 XBig12= 4.33D-11 6.85D-07. 5 vectors produced by pass 7 Test12= 3.21D-14 1.15D-09 XBig12= 6.15D-14 2.97D-08. 1 vectors produced by pass 8 Test12= 3.21D-14 1.15D-09 XBig12= 9.30D-17 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 545 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.263 2.595 156.895 -2.711 -9.027 133.900 264.443 -3.881 254.384 -5.102 -29.397 220.093 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT27375.300S Thu Nov 2 13:15:13 2023 -89.08166 -24.73337 -24.72849 -24.72845 -19.15523 -14.36376 -14.35590 -14.29648 -10.44994 -10.27701 -10.27140 -10.26116 -10.25160 -10.24897 -10.24040 -10.23469 -10.23254 -10.21507 -8.14915 -6.11139 -6.11032 -6.11001 -1.33774 -1.25052 -1.24754 -1.11977 -1.00650 -0.98250 -0.90235 -0.88362 -0.84735 -0.82510 -0.80926 -0.74772 -0.72412 -0.69379 -0.68979 -0.65124 -0.61625 -0.61562 -0.61273 -0.57749 -0.55942 -0.55207 -0.52960 -0.51105 -0.50607 -0.49373 -0.49064 -0.48818 -0.47873 -0.47364 -0.46607 -0.45409 -0.44893 -0.44780 -0.43858 -0.43472 -0.43224 -0.41821 -0.40911 -0.40486 -0.39668 -0.36648 -0.35714 -0.35466 -0.33654 -0.31472 -0.31222 -0.29691 -0.27302 -0.09398 -0.07781 -0.03043 -0.01882 -0.01048 -0.00375 0.00224 0.00712 0.01287 0.01530 0.02600 0.02840 0.03157 0.03475 0.03762 0.04708 0.05323 0.05453 0.06151 0.06266 0.06512 0.07058 0.07565 0.08211 0.08549 0.08696 0.08869 0.09231 0.09803 0.10368 0.10665 0.10691 0.11280 0.11426 0.11721 0.12244 0.12477 0.13365 0.13530 0.13783 0.14392 0.15152 0.15512 0.15779 0.16267 0.16423 0.16913 0.17033 0.17392 0.17795 0.18111 0.18293 0.18941 0.19553 0.19722 0.19963 0.20484 0.20839 0.21283 0.21701 0.22140 0.22807 0.22993 0.23158 0.23840 0.24169 0.24319 0.25072 0.25257 0.25799 0.26700 0.26847 0.27878 0.27993 0.28263 0.28621 0.28869 0.29742 0.30120 0.30653 0.30994 0.31441 0.31778 0.32371 0.33475 0.33626 0.33868 0.34135 0.34869 0.35039 0.35565 0.36157 0.36723 0.37256 0.37485 0.38197 0.38332 0.39105 0.40097 0.41212 0.41764 0.43301 0.44705 0.45223 0.45942 0.46422 0.47148 0.48373 0.49365 0.50408 0.51312 0.51843 0.52239 0.53279 0.54459 0.54598 0.55320 0.56976 0.58578 0.59458 0.59860 0.60844 0.61504 0.62345 0.63238 0.64220 0.65021 0.65700 0.66000 0.66858 0.67775 0.68359 0.69212 0.69720 0.70453 0.71513 0.72255 0.73291 0.74015 0.74391 0.75782 0.76267 0.77457 0.77797 0.79407 0.80598 0.81242 0.82519 0.83784 0.85056 0.86563 0.88057 0.88507 0.89379 0.90011 0.90567 0.92271 0.93771 0.94154 0.94568 0.95532 0.96586 0.97224 0.97581 0.99474 1.00544 1.00788 1.02975 1.03948 1.04805 1.05378 1.06670 1.10208 1.10562 1.11109 1.12939 1.13986 1.16265 1.17100 1.17717 1.20743 1.21083 1.21831 1.22700 1.25759 1.28319 1.31089 1.32172 1.34042 1.35124 1.35624 1.37539 1.39237 1.40271 1.41143 1.41511 1.41690 1.43235 1.44001 1.45060 1.45523 1.46758 1.47005 1.47918 1.49488 1.50206 1.51222 1.51498 1.52232 1.52954 1.53578 1.53981 1.54896 1.56721 1.57725 1.58482 1.61183 1.62015 1.62345 1.63277 1.65147 1.65862 1.66498 1.68427 1.69362 1.71189 1.72628 1.75606 1.76407 1.77677 1.78623 1.79831 1.80080 1.82438 1.84699 1.86299 1.87700 1.90207 1.90627 1.91357 1.92407 1.94846 1.95949 1.96968 1.99191 2.01187 2.01879 2.03504 2.04624 2.07617 2.08183 2.09148 2.10458 2.12068 2.13029 2.14818 2.15792 2.16617 2.17115 2.21124 2.23672 2.26917 2.28137 2.29566 2.32626 2.35813 2.37486 2.38524 2.41756 2.42942 2.44593 2.47363 2.48153 2.49851 2.50856 2.53291 2.53962 2.54528 2.56141 2.57821 2.59696 2.62223 2.63656 2.66009 2.69274 2.70332 2.71973 2.74315 2.74946 2.78278 2.80005 2.80899 2.80954 2.81867 2.84474 2.85270 2.86639 2.88450 2.89403 2.90521 2.92033 2.92895 2.93397 2.93922 2.95772 2.96553 2.98564 2.98825 3.01368 3.02562 3.03975 3.05864 3.14169 3.15319 3.20670 3.22021 3.25438 3.33518 3.36836 3.43282 3.45964 3.49364 3.52793 3.56592 3.61223 3.68573 3.69357 3.69483 3.71557 3.72996 3.73390 3.75301 3.75825 3.76980 3.77480 3.78504 3.85665 3.89309 3.92052 3.92835 3.93690 3.95502 4.00324 4.02938 4.04696 4.07732 4.10943 4.11745 4.16083 4.19757 4.25714 4.37393 4.47473 4.59449 4.68374 4.68559 4.89760 4.92179 5.05112 5.08386 5.18702 5.20403 6.29151 6.32646 6.34404 6.36517 6.38013 6.40811 6.45829 6.72436 6.74206 8.13979 17.36739 17.37386 17.48068 23.49741 23.65812 23.78095 23.86526 23.88245 23.93504 23.96764 24.01750 24.09352 24.34970 35.54202 35.64198 35.90370 49.86933 66.72947 66.74590 66.81514 189.28540 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 -0.004008 -0.080549 -0.080870 -0.149078 -0.025284 -0.004889 0.027351 -0.325989 -0.201689 0.831553 -0.506664 -0.673037 -0.704521 -0.240028 0.018867 -0.887974 0.885239 0.154322 0.225657 0.191909 0.189921 0.165967 0.255410 0.236684 0.225509 0.175717 0.136919 0.163555 -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 -0.004008 -0.080549 -0.080870 -0.149078 -0.025284 -0.004889 0.027351 -0.325989 0.023969 0.831553 0.041134 0.044566 -0.528804 -0.103109 0.182422 -0.887974 0.885239 0.154322 -0.00000 -5.88405421e-01 -2.04478731e+00 4.56657661e-02 1.91263428e+02 2.59522002e+00 1.56894855e+02 -2.71139474e+00 -9.02679972e+00 1.33900434e+02 -1.1173 0.0003 0.0007 0.0021 0.9295 2.9110 20.2388 30.3326 40.0419 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 20.2348 30.3294 40.0412 61.1208 75.6404 102.2448 127.9325 146.2833 169.2996 205.2408 207.6377 220.1753 245.2186 256.5781 278.2940 309.4265 327.0233 380.4186 397.0125 413.8734 419.3206 442.1097 485.3377 527.3616 542.2501 569.1366 583.0997 610.6912 641.8737 654.5715 662.2466 714.9072 747.6553 799.3027 811.2043 830.2986 878.8841 955.6107 968.2316 974.2427 992.5044 1012.1339 1045.5343 1086.1464 1092.9596 1105.1053 1140.6913 1143.1192 1162.4445 1186.5009 1220.5751 1234.8895 1281.0767 1298.3697 1331.2266 1337.4085 1340.5020 1350.7948 1419.4701 1435.3315 1446.3840 1450.6174 1490.8631 1508.2157 1521.0874 1610.7010 1636.4022 2297.8575 3049.9026 3056.6886 3063.4515 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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:-2.8756,-.2303,-.2717;4.5868,-.9818,.2552;4.0252,.1501,-1.5135;4.2174,1.1565,.4057;-4.1964,-.876,-.3177;-2.6746,1.1774,.4235;1.859,-1.3714,-.4587;-3.4978,3.2366,-.7113;-1.7175,-1.2941,.7011;-.2841,-.8709,.5228;-2.2205,-1.3333,2.1475;-2.2159,-.1734,-1.9604;.2394,.29,1.0964;.5791,-1.6625,-.245;1.5768,.6051,.8818;2.3354,-.2588,.0964;3.8016,.0164,-.192;-3.1401,2.2552,-.2014;-1.8792,-2.2669,.2282;-2.1405,-.3549,2.62;-3.2613,-1.6575,2.1857;-1.6095,-2.0472,2.7036;-2.8587,.5235,-2.4993;-1.19,.1881,-1.9315;-2.2914,-1.1737,-2.3843;-.3936,.9468,1.6776;.2165,-2.5786,-.7055;2.0173,1.4972,1.3053; oldchk=/home/apulgar/almacen/pesticidas/G4/Sulfoxaflor/gaussian/gas/CONF24/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Sulfoxaflor CONF24 gas 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 1496.0810920667 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 -0.0322032485 0.000000 7.518619 0.000000 7.021912 2.173745 0.000000 7.258969 2.175200 2.175530 0.000000 1.470943 8.802539 8.371264 8.686024 0.000000 1.582808 7.577518 7.049431 6.892089 2.661106 0.000000 4.873754 2.846455 2.849553 3.563633 6.077324 5.275269 0.000000 3.549622 9.170131 8.171060 8.068467 4.190013 2.491139 7.070628 0.000000 1.849120 6.327773 6.322103 6.427742 2.712531 2.664812 3.760697 5.068685 0.000000 2.785250 4.879492 4.874327 4.938378 4.001622 3.149616 2.409739 5.359404 1.505180 0.000000 2.738385 7.074160 7.390023 7.118973 3.192297 3.079312 4.841134 5.539720 1.531874 2.569664 0.000000 1.813802 7.199936 6.265423 6.982438 2.667323 2.778112 4.504993 3.851253 2.930506 3.222536 4.268531 0.000000 3.441735 4.607043 4.600329 4.129457 4.799541 3.119588 2.793135 5.090916 2.548512 1.396651 3.129076 3.948025 0.000000 3.739914 4.095722 4.095151 4.648352 4.840450 4.370201 1.329871 6.390673 2.511055 1.400446 3.697343 3.601691 2.393052 0.000000 4.674646 3.459928 3.455297 2.739258 6.079691 4.314182 2.404851 5.934223 3.806841 2.402171 4.447357 4.802994 1.390673 2.721589 0.000000 5.224024 2.369999 2.369494 2.375029 6.573961 5.222039 1.331530 6.848144 4.226510 2.723619 5.110546 4.995174 2.386242 2.274053 1.392353 0.000000 6.682233 1.346454 1.346975 1.352725 8.048669 6.608204 2.402264 7.995127 5.742455 4.241609 6.600065 6.274860 3.797891 3.634005 2.539564 1.519461 0.000000 2.500491 8.390018 7.582516 7.463870 3.306554 1.329980 6.181408 1.162375 3.928816 4.295820 4.386405 3.137870 4.119179 5.402135 5.113287 6.032422 7.293853 0.000000 2.321697 6.592554 6.613457 6.994288 2.757164 3.540285 3.904911 5.812984 1.093689 2.140096 2.161452 3.047244 3.432168 2.575407 4.540892 4.670408 6.136942 4.714155 0.000000 2.986350 7.158398 7.440263 6.900094 3.623307 2.730938 5.148658 5.083189 2.177894 2.847986 1.089459 4.584636 2.898559 4.161095 4.214468 5.139248 6.584419 3.971444 3.073242 0.000000 2.867861 8.110270 8.369283 8.186492 2.784212 3.389124 5.769985 5.692143 2.172395 3.499681 1.090837 4.526043 4.151445 4.545009 5.497918 6.135519 7.638093 4.584972 2.472473 1.772481 0.000000 3.708997 6.747121 7.373045 7.035398 4.146310 4.090385 4.742103 6.568534 2.142110 2.809981 1.091849 5.062723 3.385848 3.692144 4.528366 5.055467 6.474782 5.412236 2.499693 1.775634 1.774446 0.000000 2.351717 8.080213 6.964186 7.675408 2.916775 3.000699 5.478324 3.311573 3.853433 4.207944 5.044650 1.090624 4.752058 4.656166 5.577892 5.859082 7.066944 2.891035 4.023066 5.243598 5.183432 5.936270 0.000000 2.402266 6.286598 5.232020 5.969918 3.574253 2.954422 3.727889 4.013588 3.066840 2.822338 4.473781 1.088131 3.349797 3.065712 3.967799 4.091456 5.288794 3.327016 3.341537 4.681291 4.964602 5.162929 1.794388 0.000000 2.386216 7.369749 6.512295 7.455077 2.826427 3.682108 4.579586 4.868824 3.140622 3.545728 4.535174 1.089004 4.545550 3.613230 5.366038 5.328955 6.583870 4.152389 2.861792 5.073098 4.696707 5.207116 1.793240 1.809026 0.000000 3.368303 5.526947 5.508481 4.787828 4.665273 2.613222 3.874539 4.537219 2.779829 2.156242 2.959225 4.220220 1.081622 3.383879 2.152329 3.376521 4.686231 3.575756 3.825592 2.373669 3.906945 3.390402 4.868522 3.772914 4.959484 0.000000 3.906849 4.751032 4.754478 5.585066 4.745859 4.872411 2.053315 6.900211 2.714589 2.162299 3.953427 3.643607 3.387607 1.087577 3.808673 3.242555 4.455433 5.906453 2.315400 4.643249 4.615466 3.903655 4.722054 3.336966 3.328854 4.298768 0.000000 5.423227 3.721619 3.713708 2.401222 6.846622 4.784759 3.371277 6.124477 4.701572 3.393582 5.165248 5.601375 2.159134 3.801988 1.081262 2.155459 2.760116 5.426229 5.523681 4.737757 6.212168 5.260358 6.260903 4.740972 6.269860 2.500808 4.888557 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:2.7601,-.2494,.3723;-4.7339,-.6767,-.06;-4.1051,.8982,1.2998;-4.2297,1.2917,-.8362;4.0373,-.9293,.6368;2.6498,.8941,-.7166;-2.0376,-.9965,.7942;3.5997,3.1458,-.2337;1.5388,-1.4849,-.2612;.1347,-.9428,-.2475;2.0409,-1.9865,-1.6187;2.1022,.351,1.9524;-.3133,.0215,-1.1531;-.7783,-1.4143,.704;-1.6284,.4659,-1.0705;-2.4416,-.0754,-.0783;-3.888,.3608,.0839;3.1815,2.0799,-.4336;1.6378,-2.2787,.4846;2.0239,-1.1921,-2.3641;3.0592,-2.3688,-1.5364;1.387,-2.7965,-1.948;2.7869,1.1379,2.2711;1.1013,.7479,1.7953;2.1135,-.4785,2.6578;.3611,.4345,-1.891;-.4752,-2.1699,1.4252;-2.0108,1.2144,-1.7507; 0.7703937 0.1848253 0.1720007 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= 1.47D-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= 477 477 477 477 477 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1324.50098350853 -1324.50098351 1 1.320648832327e+03 -6.109568889822e+03 1.968370185169e+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. PT284.500S Thu Nov 2 13:15:25 2023 -89.08166 -24.73337 -24.72849 -24.72845 -19.15523 -14.36376 -14.35590 -14.29648 -10.44994 -10.27701 -10.27140 -10.26116 -10.25160 -10.24897 -10.24040 -10.23469 -10.23254 -10.21507 -8.14915 -6.11139 -6.11032 -6.11001 -1.33774 -1.25052 -1.24754 -1.11977 -1.00650 -0.98250 -0.90235 -0.88362 -0.84735 -0.82510 -0.80926 -0.74772 -0.72412 -0.69379 -0.68979 -0.65124 -0.61625 -0.61562 -0.61273 -0.57749 -0.55942 -0.55207 -0.52960 -0.51105 -0.50607 -0.49373 -0.49064 -0.48818 -0.47873 -0.47364 -0.46607 -0.45409 -0.44893 -0.44780 -0.43858 -0.43472 -0.43224 -0.41821 -0.40911 -0.40486 -0.39668 -0.36648 -0.35714 -0.35466 -0.33654 -0.31472 -0.31222 -0.29691 -0.27302 -0.09398 -0.07781 -0.03043 -0.01882 -0.01048 -0.00375 0.00224 0.00712 0.01287 0.01530 0.02600 0.02840 0.03157 0.03475 0.03762 0.04708 0.05323 0.05453 0.06151 0.06266 0.06512 0.07058 0.07565 0.08211 0.08549 0.08696 0.08869 0.09231 0.09803 0.10368 0.10665 0.10691 0.11280 0.11426 0.11721 0.12244 0.12477 0.13365 0.13530 0.13783 0.14392 0.15152 0.15512 0.15779 0.16267 0.16423 0.16913 0.17033 0.17392 0.17795 0.18111 0.18293 0.18941 0.19553 0.19722 0.19963 0.20484 0.20839 0.21283 0.21701 0.22140 0.22807 0.22993 0.23158 0.23840 0.24169 0.24319 0.25072 0.25257 0.25799 0.26700 0.26847 0.27878 0.27993 0.28263 0.28621 0.28869 0.29742 0.30120 0.30653 0.30994 0.31441 0.31778 0.32371 0.33475 0.33626 0.33868 0.34135 0.34869 0.35039 0.35565 0.36157 0.36723 0.37256 0.37485 0.38197 0.38332 0.39105 0.40097 0.41212 0.41764 0.43301 0.44705 0.45223 0.45942 0.46422 0.47148 0.48373 0.49365 0.50408 0.51312 0.51843 0.52239 0.53279 0.54459 0.54598 0.55320 0.56976 0.58578 0.59458 0.59860 0.60844 0.61504 0.62345 0.63238 0.64220 0.65021 0.65700 0.66000 0.66858 0.67775 0.68359 0.69212 0.69720 0.70453 0.71513 0.72255 0.73291 0.74015 0.74391 0.75782 0.76267 0.77457 0.77797 0.79407 0.80598 0.81242 0.82519 0.83784 0.85056 0.86563 0.88057 0.88507 0.89379 0.90011 0.90567 0.92271 0.93771 0.94154 0.94568 0.95532 0.96586 0.97224 0.97581 0.99474 1.00544 1.00788 1.02975 1.03948 1.04805 1.05378 1.06670 1.10208 1.10562 1.11109 1.12939 1.13986 1.16265 1.17100 1.17717 1.20743 1.21083 1.21831 1.22700 1.25759 1.28319 1.31089 1.32172 1.34042 1.35124 1.35624 1.37539 1.39237 1.40271 1.41143 1.41511 1.41690 1.43235 1.44001 1.45060 1.45523 1.46758 1.47005 1.47918 1.49488 1.50206 1.51222 1.51498 1.52232 1.52954 1.53578 1.53981 1.54896 1.56721 1.57725 1.58482 1.61183 1.62015 1.62345 1.63277 1.65147 1.65862 1.66498 1.68427 1.69362 1.71189 1.72628 1.75606 1.76407 1.77677 1.78623 1.79831 1.80080 1.82438 1.84699 1.86299 1.87700 1.90207 1.90627 1.91357 1.92407 1.94846 1.95949 1.96968 1.99191 2.01187 2.01879 2.03504 2.04624 2.07617 2.08183 2.09148 2.10458 2.12068 2.13029 2.14818 2.15792 2.16617 2.17115 2.21124 2.23672 2.26917 2.28137 2.29566 2.32626 2.35813 2.37486 2.38524 2.41756 2.42942 2.44593 2.47363 2.48153 2.49851 2.50856 2.53291 2.53962 2.54528 2.56141 2.57821 2.59696 2.62223 2.63656 2.66009 2.69274 2.70332 2.71973 2.74315 2.74946 2.78278 2.80005 2.80899 2.80954 2.81867 2.84474 2.85270 2.86639 2.88450 2.89403 2.90521 2.92033 2.92895 2.93397 2.93922 2.95772 2.96553 2.98564 2.98825 3.01368 3.02562 3.03975 3.05864 3.14169 3.15319 3.20670 3.22021 3.25438 3.33518 3.36836 3.43282 3.45964 3.49364 3.52793 3.56592 3.61223 3.68573 3.69357 3.69483 3.71557 3.72996 3.73390 3.75301 3.75825 3.76980 3.77480 3.78504 3.85665 3.89309 3.92052 3.92835 3.93690 3.95502 4.00324 4.02938 4.04696 4.07732 4.10943 4.11745 4.16083 4.19757 4.25714 4.37393 4.47473 4.59449 4.68374 4.68559 4.89760 4.92179 5.05112 5.08386 5.18702 5.20403 6.29151 6.32646 6.34404 6.36517 6.38013 6.40811 6.45829 6.72436 6.74206 8.13979 17.36739 17.37386 17.48068 23.49741 23.65812 23.78095 23.86526 23.88245 23.93504 23.96764 24.01750 24.09352 24.34970 35.54202 35.64198 35.90370 49.86933 66.72947 66.74590 66.81514 189.28540 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 -0.004008 -0.080549 -0.080870 -0.149078 -0.025284 -0.004889 0.027350 -0.325989 -0.201688 0.831553 -0.506664 -0.673037 -0.704521 -0.240028 0.018867 -0.887974 0.885239 0.154322 0.225657 0.191909 0.189921 0.165967 0.255410 0.236684 0.225509 0.175717 0.136919 0.163555 0.00000 -1.4956 -5.1973 0.1161 5.4095 -154.7749 -124.0242 -103.0616 -18.2393 7.4312 2.9059 -27.4880 3.2627 24.2253 -18.2393 7.4312 2.9059 -138.6916 -75.4730 10.9865 -76.9516 -46.4733 -6.2221 -2.4381 1.0860 3.3124 13.7479 -6375.4557 -1417.2720 -664.1913 -243.3523 1.6249 -329.1133 12.2783 39.8570 -2.4177 -1396.3443 -1024.2559 -301.0606 57.0359 8.9282 -25.8388 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON15 APULGAR 2023-11-02T00:00:00.000 0 Wavefunction Sulfoxaflor CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1324.5009835 RMSD=4.295e-09 Dipole=0.4639796,-1.9975669,0.5691319 Quadrupole=-18.4962654,0.6568559,17.8394095,15.9355104,1.4356704,2.5789514 PG=C01 [X(C10H10F3N3O1S1)] 0 -2.875555597 -0.2302848456 -0.2717497119 0 4.5868243358 -0.9818432597 0.2552080433 0 4.0252094207 0.1501465204 -1.513507821 0 4.2174421538 1.156476393 0.4056787198 0 -4.1964152837 -0.8759600143 -0.3176610755 0 -2.6745919438 1.1773916827 0.4234773498 0 1.8590365762 -1.3714040111 -0.4587418543 0 -3.4978426956 3.236616505 -0.7112588505 0 -1.7174904253 -1.2940629482 0.7011351955 0 -0.2840603351 -0.8709169489 0.5228328717 0 -2.2204711775 -1.3332897285 2.1475474179 0 -2.2158750251 -0.1734287387 -1.9603787085 0 0.2394341395 0.2899707291 1.0963550767 0 0.5791485382 -1.6625072071 -0.2449591384 0 1.5768302418 0.6051079846 0.8818060859 0 2.3354021375 -0.2588106685 0.0964018462 0 3.8016461106 0.0163896837 -0.1919668006 0 -3.1401140263 2.2551769294 -0.2014341962 0 -1.8792234429 -2.2668607377 0.2282064201 0 -2.140518181 -0.3548861343 2.6200454816 0 -3.2613165206 -1.6575030175 2.1856599375 0 -1.6094792903 -2.047191487 2.7035750446 0 -2.858731954 0.5235203389 -2.4993191122 0 -1.1899531267 0.1880647703 -1.9314509282 0 -2.2913712705 -1.1737045764 -2.3842633689 0 -0.3935877107 0.9467621426 1.6775740377 0 0.2165003291 -2.5785815642 -0.7055220973 0 2.0173254447 1.497161547 1.3052830756 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 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:-2.8756,-.2303,-.2717;4.5868,-.9818,.2552;4.0252,.1501,-1.5135;4.2174,1.1565,.4057;-4.1964,-.876,-.3177;-2.6746,1.1774,.4235;1.859,-1.3714,-.4587;-3.4978,3.2366,-.7113;-1.7175,-1.2941,.7011;-.2841,-.8709,.5228;-2.2205,-1.3333,2.1475;-2.2159,-.1734,-1.9604;.2394,.29,1.0964;.5791,-1.6625,-.245;1.5768,.6051,.8818;2.3354,-.2588,.0964;3.8016,.0164,-.192;-3.1401,2.2552,-.2014;-1.8792,-2.2669,.2282;-2.1405,-.3549,2.62;-3.2613,-1.6575,2.1857;-1.6095,-2.0472,2.7036;-2.8587,.5235,-2.4993;-1.19,.1881,-1.9315;-2.2914,-1.1737,-2.3843;-.3936,.9468,1.6776;.2165,-2.5786,-.7055;2.0173,1.4972,1.3053; oldchk=/home/apulgar/almacen/pesticidas/G4/Sulfoxaflor/gaussian/gas/CONF24/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF24 gas 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 1496.0810920667 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 -0.0322032485 0.000000 7.518619 0.000000 7.021912 2.173745 0.000000 7.258969 2.175200 2.175530 0.000000 1.470943 8.802539 8.371264 8.686024 0.000000 1.582808 7.577518 7.049431 6.892089 2.661106 0.000000 4.873754 2.846455 2.849553 3.563633 6.077324 5.275269 0.000000 3.549622 9.170131 8.171060 8.068467 4.190013 2.491139 7.070628 0.000000 1.849120 6.327773 6.322103 6.427742 2.712531 2.664812 3.760697 5.068685 0.000000 2.785250 4.879492 4.874327 4.938378 4.001622 3.149616 2.409739 5.359404 1.505180 0.000000 2.738385 7.074160 7.390023 7.118973 3.192297 3.079312 4.841134 5.539720 1.531874 2.569664 0.000000 1.813802 7.199936 6.265423 6.982438 2.667323 2.778112 4.504993 3.851253 2.930506 3.222536 4.268531 0.000000 3.441735 4.607043 4.600329 4.129457 4.799541 3.119588 2.793135 5.090916 2.548512 1.396651 3.129076 3.948025 0.000000 3.739914 4.095722 4.095151 4.648352 4.840450 4.370201 1.329871 6.390673 2.511055 1.400446 3.697343 3.601691 2.393052 0.000000 4.674646 3.459928 3.455297 2.739258 6.079691 4.314182 2.404851 5.934223 3.806841 2.402171 4.447357 4.802994 1.390673 2.721589 0.000000 5.224024 2.369999 2.369494 2.375029 6.573961 5.222039 1.331530 6.848144 4.226510 2.723619 5.110546 4.995174 2.386242 2.274053 1.392353 0.000000 6.682233 1.346454 1.346975 1.352725 8.048669 6.608204 2.402264 7.995127 5.742455 4.241609 6.600065 6.274860 3.797891 3.634005 2.539564 1.519461 0.000000 2.500491 8.390018 7.582516 7.463870 3.306554 1.329980 6.181408 1.162375 3.928816 4.295820 4.386405 3.137870 4.119179 5.402135 5.113287 6.032422 7.293853 0.000000 2.321697 6.592554 6.613457 6.994288 2.757164 3.540285 3.904911 5.812984 1.093689 2.140096 2.161452 3.047244 3.432168 2.575407 4.540892 4.670408 6.136942 4.714155 0.000000 2.986350 7.158398 7.440263 6.900094 3.623307 2.730938 5.148658 5.083189 2.177894 2.847986 1.089459 4.584636 2.898559 4.161095 4.214468 5.139248 6.584419 3.971444 3.073242 0.000000 2.867861 8.110270 8.369283 8.186492 2.784212 3.389124 5.769985 5.692143 2.172395 3.499681 1.090837 4.526043 4.151445 4.545009 5.497918 6.135519 7.638093 4.584972 2.472473 1.772481 0.000000 3.708997 6.747121 7.373045 7.035398 4.146310 4.090385 4.742103 6.568534 2.142110 2.809981 1.091849 5.062723 3.385848 3.692144 4.528366 5.055467 6.474782 5.412236 2.499693 1.775634 1.774446 0.000000 2.351717 8.080213 6.964186 7.675408 2.916775 3.000699 5.478324 3.311573 3.853433 4.207944 5.044650 1.090624 4.752058 4.656166 5.577892 5.859082 7.066944 2.891035 4.023066 5.243598 5.183432 5.936270 0.000000 2.402266 6.286598 5.232020 5.969918 3.574253 2.954422 3.727889 4.013588 3.066840 2.822338 4.473781 1.088131 3.349797 3.065712 3.967799 4.091456 5.288794 3.327016 3.341537 4.681291 4.964602 5.162929 1.794388 0.000000 2.386216 7.369749 6.512295 7.455077 2.826427 3.682108 4.579586 4.868824 3.140622 3.545728 4.535174 1.089004 4.545550 3.613230 5.366038 5.328955 6.583870 4.152389 2.861792 5.073098 4.696707 5.207116 1.793240 1.809026 0.000000 3.368303 5.526947 5.508481 4.787828 4.665273 2.613222 3.874539 4.537219 2.779829 2.156242 2.959225 4.220220 1.081622 3.383879 2.152329 3.376521 4.686231 3.575756 3.825592 2.373669 3.906945 3.390402 4.868522 3.772914 4.959484 0.000000 3.906849 4.751032 4.754478 5.585066 4.745859 4.872411 2.053315 6.900211 2.714589 2.162299 3.953427 3.643607 3.387607 1.087577 3.808673 3.242555 4.455433 5.906453 2.315400 4.643249 4.615466 3.903655 4.722054 3.336966 3.328854 4.298768 0.000000 5.423227 3.721619 3.713708 2.401222 6.846622 4.784759 3.371277 6.124477 4.701572 3.393582 5.165248 5.601375 2.159134 3.801988 1.081262 2.155459 2.760116 5.426229 5.523681 4.737757 6.212168 5.260358 6.260903 4.740972 6.269860 2.500808 4.888557 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:2.7601,-.2494,.3723;-4.7339,-.6767,-.06;-4.1051,.8982,1.2998;-4.2297,1.2917,-.8362;4.0373,-.9293,.6368;2.6498,.8941,-.7166;-2.0376,-.9965,.7942;3.5997,3.1458,-.2337;1.5388,-1.4849,-.2612;.1347,-.9428,-.2475;2.0409,-1.9865,-1.6187;2.1022,.351,1.9524;-.3133,.0215,-1.1531;-.7783,-1.4143,.704;-1.6284,.4659,-1.0705;-2.4416,-.0754,-.0783;-3.888,.3608,.0839;3.1815,2.0799,-.4336;1.6378,-2.2787,.4846;2.0239,-1.1921,-2.3641;3.0592,-2.3688,-1.5364;1.387,-2.7965,-1.948;2.7869,1.1379,2.2711;1.1013,.7479,1.7953;2.1135,-.4785,2.6578;.3611,.4345,-1.891;-.4752,-2.1699,1.4252;-2.0108,1.2144,-1.7507; 0.7703937 0.1848253 0.1720007 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= 1.47D-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= 477 477 477 477 477 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1324.50098350853 -1324.50098351 1 1.320648832327e+03 -6.109568889822e+03 1.968370185169e+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 4.2262 293.37 0.0003 0.000 71 72 0.70467 -1324.34567535 2 Singlet-A 4.6860 264.58 0.0036 0.000 68 72 -0.41156 69 72 0.54136 70 72 -0.14928 71 73 -0.10092 3 Singlet-A 4.7145 262.98 0.0150 0.000 68 72 -0.10879 71 73 0.69418 4 Singlet-A 4.8981 253.12 0.0001 0.000 68 72 -0.11278 69 72 0.10284 70 72 0.68797 5 Singlet-A 5.0672 244.68 0.0008 0.000 68 73 -0.42925 69 73 0.54302 70 73 -0.12905 6 Singlet-A 5.2800 234.82 0.0660 0.000 66 73 0.10750 67 72 -0.20419 67 73 0.17570 68 72 0.38620 68 73 0.14740 69 72 0.29839 69 73 0.20295 70 73 0.32069 7 Singlet-A 5.3869 230.16 0.0393 0.000 67 72 0.10981 67 73 -0.11505 68 72 -0.18088 68 73 -0.19953 69 72 -0.14120 70 73 0.61296 8 Singlet-A 5.7116 217.08 0.1708 0.000 67 72 0.40209 68 72 0.29059 68 73 -0.31607 69 72 0.24813 69 73 -0.25116 71 74 0.11312 9 Singlet-A 5.8308 212.64 0.0122 0.000 71 74 0.62981 71 76 0.19741 71 77 -0.12490 71 78 -0.10593 10 Singlet-A 6.0356 205.42 0.0186 0.000 71 75 0.61098 71 77 -0.12352 71 78 0.21174 PT11661.700S Thu Nov 2 13:23:35 2023 -89.08166 -24.73337 -24.72849 -24.72845 -19.15523 -14.36376 -14.35590 -14.29648 -10.44994 -10.27701 -10.27140 -10.26116 -10.25160 -10.24897 -10.24040 -10.23469 -10.23254 -10.21507 -8.14915 -6.11139 -6.11032 -6.11001 -1.33774 -1.25052 -1.24754 -1.11977 -1.00650 -0.98250 -0.90235 -0.88362 -0.84735 -0.82510 -0.80926 -0.74772 -0.72412 -0.69379 -0.68979 -0.65124 -0.61625 -0.61562 -0.61273 -0.57749 -0.55942 -0.55207 -0.52960 -0.51105 -0.50607 -0.49373 -0.49064 -0.48818 -0.47873 -0.47364 -0.46607 -0.45409 -0.44893 -0.44780 -0.43858 -0.43472 -0.43224 -0.41821 -0.40911 -0.40486 -0.39668 -0.36648 -0.35714 -0.35466 -0.33654 -0.31472 -0.31222 -0.29691 -0.27302 -0.09398 -0.07781 -0.03043 -0.01882 -0.01048 -0.00375 0.00224 0.00712 0.01287 0.01530 0.02600 0.02840 0.03157 0.03475 0.03762 0.04708 0.05323 0.05453 0.06151 0.06266 0.06512 0.07058 0.07565 0.08211 0.08549 0.08696 0.08869 0.09231 0.09803 0.10368 0.10665 0.10691 0.11280 0.11426 0.11721 0.12244 0.12477 0.13365 0.13530 0.13783 0.14392 0.15152 0.15512 0.15779 0.16267 0.16423 0.16913 0.17033 0.17392 0.17795 0.18111 0.18293 0.18941 0.19553 0.19722 0.19963 0.20484 0.20839 0.21283 0.21701 0.22140 0.22807 0.22993 0.23158 0.23840 0.24169 0.24319 0.25072 0.25257 0.25799 0.26700 0.26847 0.27878 0.27993 0.28263 0.28621 0.28869 0.29742 0.30120 0.30653 0.30994 0.31441 0.31778 0.32371 0.33475 0.33626 0.33868 0.34135 0.34869 0.35039 0.35565 0.36157 0.36723 0.37256 0.37485 0.38197 0.38332 0.39105 0.40097 0.41212 0.41764 0.43301 0.44705 0.45223 0.45942 0.46422 0.47148 0.48373 0.49365 0.50408 0.51312 0.51843 0.52239 0.53279 0.54459 0.54598 0.55320 0.56976 0.58578 0.59458 0.59860 0.60844 0.61504 0.62345 0.63238 0.64220 0.65021 0.65700 0.66000 0.66858 0.67775 0.68359 0.69212 0.69720 0.70453 0.71513 0.72255 0.73291 0.74015 0.74391 0.75782 0.76267 0.77457 0.77797 0.79407 0.80598 0.81242 0.82519 0.83784 0.85056 0.86563 0.88057 0.88507 0.89379 0.90011 0.90567 0.92271 0.93771 0.94154 0.94568 0.95532 0.96586 0.97224 0.97581 0.99474 1.00544 1.00788 1.02975 1.03948 1.04805 1.05378 1.06670 1.10208 1.10562 1.11109 1.12939 1.13986 1.16265 1.17100 1.17717 1.20743 1.21083 1.21831 1.22700 1.25759 1.28319 1.31089 1.32172 1.34042 1.35124 1.35624 1.37539 1.39237 1.40271 1.41143 1.41511 1.41690 1.43235 1.44001 1.45060 1.45523 1.46758 1.47005 1.47918 1.49488 1.50206 1.51222 1.51498 1.52232 1.52954 1.53578 1.53981 1.54896 1.56721 1.57725 1.58482 1.61183 1.62015 1.62345 1.63277 1.65147 1.65862 1.66498 1.68427 1.69362 1.71189 1.72628 1.75606 1.76407 1.77677 1.78623 1.79831 1.80080 1.82438 1.84699 1.86299 1.87700 1.90207 1.90627 1.91357 1.92407 1.94846 1.95949 1.96968 1.99191 2.01187 2.01879 2.03504 2.04624 2.07617 2.08183 2.09148 2.10458 2.12068 2.13029 2.14818 2.15792 2.16617 2.17115 2.21124 2.23672 2.26917 2.28137 2.29566 2.32626 2.35813 2.37486 2.38524 2.41756 2.42942 2.44593 2.47363 2.48153 2.49851 2.50856 2.53291 2.53962 2.54528 2.56141 2.57821 2.59696 2.62223 2.63656 2.66009 2.69274 2.70332 2.71973 2.74315 2.74946 2.78278 2.80005 2.80899 2.80954 2.81867 2.84474 2.85270 2.86639 2.88450 2.89403 2.90521 2.92033 2.92895 2.93397 2.93922 2.95772 2.96553 2.98564 2.98825 3.01368 3.02562 3.03975 3.05864 3.14169 3.15319 3.20670 3.22021 3.25438 3.33518 3.36836 3.43282 3.45964 3.49364 3.52793 3.56592 3.61223 3.68573 3.69357 3.69483 3.71557 3.72996 3.73390 3.75301 3.75825 3.76980 3.77480 3.78504 3.85665 3.89309 3.92052 3.92835 3.93690 3.95502 4.00324 4.02938 4.04696 4.07732 4.10943 4.11745 4.16083 4.19757 4.25714 4.37393 4.47473 4.59449 4.68374 4.68559 4.89760 4.92179 5.05112 5.08386 5.18702 5.20403 6.29151 6.32646 6.34404 6.36517 6.38013 6.40811 6.45829 6.72436 6.74206 8.13979 17.36739 17.37386 17.48068 23.49741 23.65812 23.78095 23.86526 23.88245 23.93504 23.96764 24.01750 24.09352 24.34970 35.54202 35.64198 35.90370 49.86933 66.72947 66.74590 66.81514 189.28540 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 -0.004008 -0.080549 -0.080870 -0.149078 -0.025284 -0.004889 0.027350 -0.325989 -0.201688 0.831553 -0.506664 -0.673037 -0.704521 -0.240028 0.018867 -0.887974 0.885239 0.154322 0.225657 0.191909 0.189921 0.165967 0.255410 0.236684 0.225509 0.175717 0.136919 0.163555 -0.00000 -1.4956 -5.1973 0.1161 5.4095 -154.7749 -124.0242 -103.0616 -18.2393 7.4312 2.9059 -27.4880 3.2627 24.2253 -18.2393 7.4312 2.9059 -138.6916 -75.4730 10.9865 -76.9516 -46.4733 -6.2221 -2.4381 1.0860 3.3124 13.7479 -6375.4557 -1417.2720 -664.1913 -243.3523 1.6249 -329.1133 12.2783 39.8570 -2.4177 -1396.3443 -1024.2559 -301.0606 57.0359 8.9282 -25.8388 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON15 APULGAR 2023-11-02T00:00:00.000 0 Electronic spectrum Sulfoxaflor CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1324.5009835 RMSD=3.217e-09 PG=C01 [X(C10H10F3N3O1S1)] 0 -2.875555597 -0.2302848456 -0.2717497119 0 4.5868243358 -0.9818432597 0.2552080433 0 4.0252094207 0.1501465204 -1.513507821 0 4.2174421538 1.156476393 0.4056787198 0 -4.1964152837 -0.8759600143 -0.3176610755 0 -2.6745919438 1.1773916827 0.4234773498 0 1.8590365762 -1.3714040111 -0.4587418543 0 -3.4978426956 3.236616505 -0.7112588505 0 -1.7174904253 -1.2940629482 0.7011351955 0 -0.2840603351 -0.8709169489 0.5228328717 0 -2.2204711775 -1.3332897285 2.1475474179 0 -2.2158750251 -0.1734287387 -1.9603787085 0 0.2394341395 0.2899707291 1.0963550767 0 0.5791485382 -1.6625072071 -0.2449591384 0 1.5768302418 0.6051079846 0.8818060859 0 2.3354021375 -0.2588106685 0.0964018462 0 3.8016461106 0.0163896837 -0.1919668006 0 -3.1401140263 2.2551769294 -0.2014341962 0 -1.8792234429 -2.2668607377 0.2282064201 0 -2.140518181 -0.3548861343 2.6200454816 0 -3.2613165206 -1.6575030175 2.1856599375 0 -1.6094792903 -2.047191487 2.7035750446 0 -2.858731954 0.5235203389 -2.4993191122 0 -1.1899531267 0.1880647703 -1.9314509282 0 -2.2913712705 -1.1737045764 -2.3842633689 0 -0.3935877107 0.9467621426 1.6775740377 0 0.2165003291 -2.5785815642 -0.7055220973 0 2.0173254447 1.497161547 1.3052830756 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 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:-2.8756,-.2303,-.2717;4.5868,-.9818,.2552;4.0252,.1501,-1.5135;4.2174,1.1565,.4057;-4.1964,-.876,-.3177;-2.6746,1.1774,.4235;1.859,-1.3714,-.4587;-3.4978,3.2366,-.7113;-1.7175,-1.2941,.7011;-.2841,-.8709,.5228;-2.2205,-1.3333,2.1475;-2.2159,-.1734,-1.9604;.2394,.29,1.0964;.5791,-1.6625,-.245;1.5768,.6051,.8818;2.3354,-.2588,.0964;3.8016,.0164,-.192;-3.1401,2.2552,-.2014;-1.8792,-2.2669,.2282;-2.1405,-.3549,2.62;-3.2613,-1.6575,2.1857;-1.6095,-2.0472,2.7036;-2.8587,.5235,-2.4993;-1.19,.1881,-1.9315;-2.2914,-1.1737,-2.3843;-.3936,.9468,1.6776;.2165,-2.5786,-.7055;2.0173,1.4972,1.3053; oldchk=/home/apulgar/almacen/pesticidas/G4/Sulfoxaflor/gaussian/gas/CONF24/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Sulfoxaflor CONF24 gas 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 1496.0810920667 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 -0.0322032485 0.000000 7.518619 0.000000 7.021912 2.173745 0.000000 7.258969 2.175200 2.175530 0.000000 1.470943 8.802539 8.371264 8.686024 0.000000 1.582808 7.577518 7.049431 6.892089 2.661106 0.000000 4.873754 2.846455 2.849553 3.563633 6.077324 5.275269 0.000000 3.549622 9.170131 8.171060 8.068467 4.190013 2.491139 7.070628 0.000000 1.849120 6.327773 6.322103 6.427742 2.712531 2.664812 3.760697 5.068685 0.000000 2.785250 4.879492 4.874327 4.938378 4.001622 3.149616 2.409739 5.359404 1.505180 0.000000 2.738385 7.074160 7.390023 7.118973 3.192297 3.079312 4.841134 5.539720 1.531874 2.569664 0.000000 1.813802 7.199936 6.265423 6.982438 2.667323 2.778112 4.504993 3.851253 2.930506 3.222536 4.268531 0.000000 3.441735 4.607043 4.600329 4.129457 4.799541 3.119588 2.793135 5.090916 2.548512 1.396651 3.129076 3.948025 0.000000 3.739914 4.095722 4.095151 4.648352 4.840450 4.370201 1.329871 6.390673 2.511055 1.400446 3.697343 3.601691 2.393052 0.000000 4.674646 3.459928 3.455297 2.739258 6.079691 4.314182 2.404851 5.934223 3.806841 2.402171 4.447357 4.802994 1.390673 2.721589 0.000000 5.224024 2.369999 2.369494 2.375029 6.573961 5.222039 1.331530 6.848144 4.226510 2.723619 5.110546 4.995174 2.386242 2.274053 1.392353 0.000000 6.682233 1.346454 1.346975 1.352725 8.048669 6.608204 2.402264 7.995127 5.742455 4.241609 6.600065 6.274860 3.797891 3.634005 2.539564 1.519461 0.000000 2.500491 8.390018 7.582516 7.463870 3.306554 1.329980 6.181408 1.162375 3.928816 4.295820 4.386405 3.137870 4.119179 5.402135 5.113287 6.032422 7.293853 0.000000 2.321697 6.592554 6.613457 6.994288 2.757164 3.540285 3.904911 5.812984 1.093689 2.140096 2.161452 3.047244 3.432168 2.575407 4.540892 4.670408 6.136942 4.714155 0.000000 2.986350 7.158398 7.440263 6.900094 3.623307 2.730938 5.148658 5.083189 2.177894 2.847986 1.089459 4.584636 2.898559 4.161095 4.214468 5.139248 6.584419 3.971444 3.073242 0.000000 2.867861 8.110270 8.369283 8.186492 2.784212 3.389124 5.769985 5.692143 2.172395 3.499681 1.090837 4.526043 4.151445 4.545009 5.497918 6.135519 7.638093 4.584972 2.472473 1.772481 0.000000 3.708997 6.747121 7.373045 7.035398 4.146310 4.090385 4.742103 6.568534 2.142110 2.809981 1.091849 5.062723 3.385848 3.692144 4.528366 5.055467 6.474782 5.412236 2.499693 1.775634 1.774446 0.000000 2.351717 8.080213 6.964186 7.675408 2.916775 3.000699 5.478324 3.311573 3.853433 4.207944 5.044650 1.090624 4.752058 4.656166 5.577892 5.859082 7.066944 2.891035 4.023066 5.243598 5.183432 5.936270 0.000000 2.402266 6.286598 5.232020 5.969918 3.574253 2.954422 3.727889 4.013588 3.066840 2.822338 4.473781 1.088131 3.349797 3.065712 3.967799 4.091456 5.288794 3.327016 3.341537 4.681291 4.964602 5.162929 1.794388 0.000000 2.386216 7.369749 6.512295 7.455077 2.826427 3.682108 4.579586 4.868824 3.140622 3.545728 4.535174 1.089004 4.545550 3.613230 5.366038 5.328955 6.583870 4.152389 2.861792 5.073098 4.696707 5.207116 1.793240 1.809026 0.000000 3.368303 5.526947 5.508481 4.787828 4.665273 2.613222 3.874539 4.537219 2.779829 2.156242 2.959225 4.220220 1.081622 3.383879 2.152329 3.376521 4.686231 3.575756 3.825592 2.373669 3.906945 3.390402 4.868522 3.772914 4.959484 0.000000 3.906849 4.751032 4.754478 5.585066 4.745859 4.872411 2.053315 6.900211 2.714589 2.162299 3.953427 3.643607 3.387607 1.087577 3.808673 3.242555 4.455433 5.906453 2.315400 4.643249 4.615466 3.903655 4.722054 3.336966 3.328854 4.298768 0.000000 5.423227 3.721619 3.713708 2.401222 6.846622 4.784759 3.371277 6.124477 4.701572 3.393582 5.165248 5.601375 2.159134 3.801988 1.081262 2.155459 2.760116 5.426229 5.523681 4.737757 6.212168 5.260358 6.260903 4.740972 6.269860 2.500808 4.888557 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:2.7601,-.2494,.3723;-4.7339,-.6767,-.06;-4.1051,.8982,1.2998;-4.2297,1.2917,-.8362;4.0373,-.9293,.6368;2.6498,.8941,-.7166;-2.0376,-.9965,.7942;3.5997,3.1458,-.2337;1.5388,-1.4849,-.2612;.1347,-.9428,-.2475;2.0409,-1.9865,-1.6187;2.1022,.351,1.9524;-.3133,.0215,-1.1531;-.7783,-1.4143,.704;-1.6284,.4659,-1.0705;-2.4416,-.0754,-.0783;-3.888,.3608,.0839;3.1815,2.0799,-.4336;1.6378,-2.2787,.4846;2.0239,-1.1921,-2.3641;3.0592,-2.3688,-1.5364;1.387,-2.7965,-1.948;2.7869,1.1379,2.2711;1.1013,.7479,1.7953;2.1135,-.4785,2.6578;.3611,.4345,-1.891;-.4752,-2.1699,1.4252;-2.0108,1.2144,-1.7507; 0.7703937 0.1848253 0.1720007 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= 1.13D-06 NBF= 800 NBsUse= 799 1.00D-06 EigRej= 9.29D-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 -1324.50362042349 -1324.55295387410 -0.049333450619 -1324.59903217190 -0.046078297793 -1324.60352858390 -0.004496412001 -1324.60373899291 -0.000210409011 -1324.60378881454 -0.000049821627 -1324.60379374143 -0.000004926895 -1324.60379454227 -0.000000800842 -1324.60379460590 -0.000000063630 -1324.60379461354 -0.000000007636 -1324.60379461367 -0.000000000135 -1324.60379461365 0.000000000026 -1324.60379461 12 1.320202107129e+03 -6.109965364002e+03 1.969110573441e+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. 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0.72195 0.72676 0.73242 0.73842 0.74174 0.74332 0.74694 0.76005 0.76086 0.76773 0.77166 0.77536 0.78535 0.79170 0.80083 0.80870 0.81031 0.81550 0.82587 0.83169 0.83565 0.84555 0.85811 0.86205 0.86404 0.87494 0.88806 0.89236 0.90418 0.91196 0.91864 0.92400 0.93035 0.93325 0.95262 0.96021 0.96435 0.97509 0.98215 0.98846 0.99519 1.00015 1.00782 1.01250 1.02495 1.02687 1.03767 1.05952 1.06212 1.06630 1.07674 1.08231 1.08527 1.08984 1.09365 1.10361 1.11145 1.11976 1.12759 1.14496 1.14785 1.15353 1.15978 1.16586 1.17019 1.17640 1.18700 1.18771 1.20120 1.20542 1.20817 1.21249 1.22001 1.22352 1.23432 1.24094 1.24532 1.25043 1.25795 1.26677 1.27199 1.27696 1.28788 1.28988 1.30299 1.30555 1.30958 1.31399 1.31775 1.32140 1.32454 1.32638 1.33541 1.34477 1.34895 1.35408 1.35602 1.36268 1.36408 1.37081 1.38212 1.39207 1.39552 1.40561 1.40900 1.41716 1.42700 1.42857 1.43362 1.43840 1.45025 1.45983 1.46309 1.47410 1.48589 1.49485 1.50330 1.50676 1.51314 1.52832 1.53564 1.55096 1.55674 1.56597 1.57349 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3.07378 3.09494 3.10246 3.11020 3.12272 3.13167 3.14302 3.15055 3.17207 3.17444 3.20023 3.20577 3.21479 3.21868 3.23015 3.23983 3.25007 3.25772 3.27123 3.29702 3.31211 3.32256 3.33975 3.34096 3.35687 3.36259 3.37886 3.38063 3.40240 3.41338 3.42089 3.45770 3.46372 3.49165 3.49858 3.51164 3.52445 3.52729 3.53882 3.54762 3.56161 3.57576 3.58805 3.60232 3.61035 3.63205 3.63767 3.65493 3.66618 3.67228 3.67945 3.68618 3.69091 3.70127 3.70645 3.73354 3.74418 3.75145 3.77974 3.80154 3.82359 3.83101 3.83668 3.84665 3.89573 3.90269 3.90814 3.92925 3.94372 3.96037 3.97829 4.00221 4.04698 4.08260 4.08718 4.09207 4.10079 4.13907 4.15142 4.15630 4.18352 4.19092 4.20982 4.22129 4.24171 4.24368 4.25816 4.26125 4.27603 4.28890 4.29956 4.31813 4.33387 4.33882 4.35973 4.37398 4.37653 4.39427 4.39745 4.41744 4.43069 4.44722 4.45250 4.46112 4.48758 4.49697 4.51671 4.52810 4.53801 4.54405 4.57245 4.58282 4.58852 4.60359 4.62167 4.63313 4.63615 4.65372 4.67193 4.67554 4.69094 4.70454 4.71220 4.72219 4.73430 4.74477 4.75377 4.77218 4.80061 4.83766 4.84780 4.87302 4.88203 4.88907 4.89589 4.90417 4.91489 4.94166 4.96478 4.99698 5.00251 5.02578 5.06273 5.07620 5.09813 5.12929 5.15660 5.16159 5.17917 5.18172 5.20763 5.21624 5.24392 5.31363 5.35860 5.39000 5.40600 5.41671 5.46852 5.51931 5.59084 5.67179 5.67343 5.69089 5.70647 5.77446 5.78652 5.78902 5.83647 5.88271 5.90379 6.00517 6.05038 6.10706 6.11938 6.19755 6.32336 6.36590 6.45276 6.49879 6.51040 6.52187 6.54793 6.57858 6.58457 6.59297 6.59448 6.61180 6.62487 6.63495 6.69950 6.70334 6.71513 6.72862 6.77320 6.77933 6.79749 6.82690 6.84748 6.87210 6.89380 6.93842 7.03992 7.05303 7.05993 7.09507 7.11409 7.15270 7.15854 7.17609 7.19647 7.21999 7.24344 7.26784 7.27871 7.29294 7.30093 7.34385 7.35988 7.38209 7.39006 7.41026 7.42118 7.44924 7.47095 7.48687 7.50791 7.51635 7.54500 7.55585 7.59717 7.62365 7.68424 7.68792 7.70533 7.74138 7.76168 7.80918 7.81290 7.84653 7.86337 7.89873 7.95553 7.98791 8.03468 8.06038 8.08732 8.09871 8.19848 8.21306 8.22204 8.28891 8.36467 8.39150 8.64397 8.75691 8.94976 8.98049 9.07124 9.13474 10.22460 10.22610 10.30722 10.36214 10.36956 10.48567 10.57441 10.68391 10.77027 11.08617 11.09686 11.14235 11.17270 11.19856 11.48059 14.33636 14.34199 14.46456 14.47120 14.68549 17.88421 17.93825 18.11634 19.27069 19.27798 19.30735 19.32698 19.33657 19.34532 19.35471 19.36520 19.40082 19.43150 19.45218 19.45764 19.62052 19.84773 19.85442 24.13925 24.19300 24.29632 24.40290 24.44031 24.89844 25.16958 25.34854 25.36775 25.63502 36.00942 36.31143 37.36096 50.14461 66.97895 67.01752 67.03961 190.01846 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 0.058646 -0.454379 -0.456232 -0.536986 -0.445965 -0.487094 -1.091735 -1.096295 -0.108609 0.917287 -0.268539 -0.310163 -0.191631 -0.044338 -0.245102 -0.058383 1.834867 1.217758 0.135201 0.191759 0.169399 0.165839 0.200460 0.236178 0.194868 0.166054 0.159817 0.147314 -0.00000 -1.5100 -5.1891 0.0676 5.4047 -152.3597 -123.4256 -102.4133 -18.3965 6.9777 2.7266 -26.2935 2.6406 23.6529 -18.3965 6.9777 2.7266 -136.7507 -75.0240 11.4905 -77.1222 -48.2104 -5.8557 -2.6298 1.4189 3.2807 13.0352 -6290.8197 -1413.4380 -662.2316 -251.3654 1.6904 -328.7124 11.3261 38.3723 -2.5966 -1384.7166 -1014.6955 -300.9206 53.6928 8.8374 -26.4733 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON15 APULGAR 2023-11-02T00:00:00.000 0 Single Point Sulfoxaflor CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1324.6037946 RMSD=8.374e-09 Dipole=0.4702172,-1.9891086,0.5863515 Quadrupole=-17.6132786,0.2777542,17.3355244,15.8657068,1.0846919,2.7212455 PG=C01 [X(C10H10F3N3O1S1)] 0 -2.875555597 -0.2302848456 -0.2717497119 0 4.5868243358 -0.9818432597 0.2552080433 0 4.0252094207 0.1501465204 -1.513507821 0 4.2174421538 1.156476393 0.4056787198 0 -4.1964152837 -0.8759600143 -0.3176610755 0 -2.6745919438 1.1773916827 0.4234773498 0 1.8590365762 -1.3714040111 -0.4587418543 0 -3.4978426956 3.236616505 -0.7112588505 0 -1.7174904253 -1.2940629482 0.7011351955 0 -0.2840603351 -0.8709169489 0.5228328717 0 -2.2204711775 -1.3332897285 2.1475474179 0 -2.2158750251 -0.1734287387 -1.9603787085 0 0.2394341395 0.2899707291 1.0963550767 0 0.5791485382 -1.6625072071 -0.2449591384 0 1.5768302418 0.6051079846 0.8818060859 0 2.3354021375 -0.2588106685 0.0964018462 0 3.8016461106 0.0163896837 -0.1919668006 0 -3.1401140263 2.2551769294 -0.2014341962 0 -1.8792234429 -2.2668607377 0.2282064201 0 -2.140518181 -0.3548861343 2.6200454816 0 -3.2613165206 -1.6575030175 2.1856599375 0 -1.6094792903 -2.047191487 2.7035750446 0 -2.858731954 0.5235203389 -2.4993191122 0 -1.1899531267 0.1880647703 -1.9314509282 0 -2.2913712705 -1.1737045764 -2.3842633689 0 -0.3935877107 0.9467621426 1.6775740377 0 0.2165003291 -2.5785815642 -0.7055220973 0 2.0173254447 1.497161547 1.3052830756