Gaussian 16 GINC-CIBELES2-307 APULGAR Optimization fenoxasulfone CONF76 water EM64L-G16RevC.01 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 95 95 610 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H17Cl2NO4S)] C1[X(C14H17Cl2NO4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 349.1250999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;4;5;6;7;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5071,-1.6371,-2.1225;-2.4006,-.5714,3.2499;2.8384,-.1504,.8604;1.8873,1.8483,-2.2403;4.2309,-.3829,.496;2.5251,.3978,2.1777;-3.5658,-.3938,.6339;2.5533,.9563,-1.498;.9005,2.5854,-1.4268;1.0044,1.9192,-.0422;2.1015,.9553,-.3102;-.4529,2.3984,-2.077;1.3381,4.035,-1.4035;1.924,-1.6927,.6423;.4571,-1.4307,.5882;-.2593,-1.3392,-.6;-.2403,-1.1919,1.7723;-1.5758,-.8594,1.7639;-1.6049,-1.0067,-.6258;-2.2823,-.7433,.5595;-4.3136,-.2375,-.576;-5.7014,.2198,-.2089;1.2733,2.6284,.7418;.0799,1.4243,.263;-.7303,1.3451,-2.1268;-1.2132,2.9161,-1.4923;-.4681,2.8121,-3.0856;1.3416,4.4638,-2.4062;.6476,4.6174,-.7932;2.3353,4.1419,-.975;2.2021,-2.3051,1.5038;2.3172,-2.1688,-.2546;.2787,-1.2759,2.7178;-2.1141,-.9517,-1.5773;-4.349,-1.1896,-1.1128;-3.8237,.4981,-1.221;-5.6852,1.1813,.3035;-6.2108,-.5072,.4238;-6.2875,.3372,-1.1197; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4393153/Gau-450.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4393153/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/fenoxasulfo #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization fenoxasulfone CONF76 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 3 4 4 7 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 19 19 21 21 21 22 22 22 16 18 5 6 11 14 8 9 20 21 11 10 12 13 11 23 24 25 26 27 28 29 30 15 31 32 16 17 19 18 33 20 20 34 22 35 36 37 38 39 1.7304 1.7238 1.4581 1.4608 1.7708 1.8062 1.338 1.4761 1.3323 1.4309 1.2708 1.54 1.5131 1.5144 1.4848 1.0908 1.0921 1.0903 1.09 1.0903 1.0906 1.0901 1.0906 1.491 1.093 1.0889 1.3904 1.3949 1.3863 1.3764 1.0818 1.4011 1.3904 1.0805 1.5067 1.0936 1.094 1.0895 1.0901 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 5 6 6 11 8 20 4 4 4 4 10 10 12 9 9 9 11 11 23 3 3 8 9 9 9 25 25 26 9 9 9 28 28 29 3 3 3 15 15 31 14 14 16 1 1 15 15 15 18 2 2 17 16 16 20 7 7 18 7 7 7 22 22 35 21 21 21 37 37 38 3 3 3 3 3 3 4 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 6 11 14 11 14 14 9 21 11 10 12 13 12 13 13 11 23 24 23 24 24 8 10 10 25 26 27 26 27 27 28 29 30 29 30 30 15 31 32 31 32 32 16 17 17 15 19 19 18 33 33 17 20 20 20 34 34 18 19 19 22 35 36 35 36 36 37 38 39 38 39 39 119.3421 109.3775 108.4947 105.8112 108.707 104.0468 111.0948 119.0026 110.0028 103.5562 107.4216 107.0571 113.1571 112.3789 112.5413 99.6953 112.4339 112.9647 111.6884 112.44 107.6063 118.0564 126.4101 115.5244 111.5059 109.5567 111.2945 107.8079 108.7085 107.8352 111.2956 109.693 111.3465 107.8668 108.6459 107.8675 110.6343 104.7397 106.856 112.1742 113.7172 108.1979 123.3316 119.4151 117.1639 120.8194 117.0492 122.1313 121.4216 119.2625 119.3148 119.9593 119.075 120.965 120.16 119.0797 120.7598 117.349 124.519 118.1308 107.9662 109.6852 109.7497 110.7366 110.6057 108.0944 111.6407 111.6774 108.9356 108.8185 107.8237 107.7973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 5 5 6 6 14 14 5 5 5 6 6 6 11 11 11 9 8 8 8 21 21 20 20 20 4 4 4 4 4 12 12 12 13 13 13 4 4 4 10 10 10 13 13 13 4 4 4 10 10 10 12 12 12 9 9 23 23 24 24 3 3 31 31 32 32 14 14 17 17 14 14 16 16 1 1 15 15 15 15 33 33 2 2 17 17 16 16 34 34 7 7 7 35 35 35 36 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 8 9 9 9 20 20 21 21 21 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 8 10 8 10 8 10 15 31 32 15 31 32 15 31 32 11 10 12 13 18 19 22 35 36 3 10 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 8 3 8 3 8 16 17 16 17 16 17 1 19 1 19 18 33 18 33 20 34 20 34 2 20 2 20 7 19 7 19 7 18 7 18 37 38 39 37 38 39 37 38 39 28.8683 -149.9819 158.6209 -20.2293 -86.8933 94.2565 -162.5592 76.3707 -38.2831 66.2329 -54.8372 -169.4911 -46.1785 -167.2486 78.0976 2.9657 -3.6926 -123.6683 115.2309 178.6991 -1.7138 -177.3549 61.8921 -56.7231 -179.8388 -0.8642 2.8396 121.2736 -116.6968 118.8222 -122.7438 -0.7142 -112.348 6.086 128.1156 59.7489 179.0111 -61.8251 -53.9175 65.3447 -175.4915 177.3362 -63.4016 55.7622 61.9322 -178.7759 -59.4512 174.9791 -65.729 53.5957 -55.8706 63.4213 -177.254 177.4541 -1.4214 58.4685 -120.4071 -62.625 118.4994 98.398 -78.0623 -145.0471 38.4926 -21.8577 161.682 4.2648 -175.6067 -179.2008 0.9277 175.69 -4.6914 -0.9862 178.6324 -179.4761 0.2572 0.4 -179.8667 -179.9648 -0.274 0.4168 -179.8924 0.9084 -178.7058 -178.7851 1.6007 178.7644 -1.6515 -0.9643 178.6198 61.4352 -60.6478 -179.6012 -178.471 59.4461 -59.5074 -58.6597 179.2573 60.3039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 632 A 610 A 976 632 2475.8107388030 39 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= 610 RedAO= T EigKep= 1.71D-06 NBF= 610 NBsUse= 607 1.00D-06 EigRej= 9.70D-07 NBFU= 607 Berny optimization. local minimum Step number 17 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00243 0.00511 0.00575 0.00644 0.00726 0.01158 0.01318 0.01525 0.01722 0.01866 0.02114 0.02162 0.02236 0.02250 0.02262 0.02299 0.02324 0.02479 0.02775 0.03736 0.04835 0.05291 0.05579 0.05594 0.05692 0.05745 0.05754 0.05775 0.05890 0.05898 0.05926 0.05958 0.06377 0.07900 0.08320 0.08849 0.09182 0.09501 0.09704 0.11331 0.12940 0.13530 0.14274 0.14408 0.15766 0.15987 0.15998 0.16000 0.16002 0.16010 0.16017 0.16022 0.16059 0.16114 0.16360 0.18091 0.18954 0.19508 0.22001 0.22654 0.23272 0.23984 0.24922 0.25059 0.25197 0.25331 0.25405 0.26034 0.26625 0.27971 0.28831 0.29788 0.30177 0.30906 0.31353 0.31870 0.32785 0.33716 0.33979 0.34353 0.34413 0.34470 0.34567 0.34724 0.34745 0.34752 0.34774 0.34796 0.34802 0.34835 0.34868 0.34925 0.34992 0.35113 0.35331 0.35875 0.36326 0.40858 0.42940 0.43671 0.46847 0.47071 0.48239 0.50178 0.50744 0.55948 0.61843 0.74377 0.81672 0.92248 -2.58734564e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.33160 3.31686 2.78636 2.79160 3.39920 3.47886 2.59094 2.85873 2.54786 2.74540 2.41208 2.92370 2.86831 2.86619 2.82501 2.06292 2.06108 2.06117 2.06562 2.06416 2.06424 2.06578 2.06398 2.82284 2.06334 2.05613 2.64146 2.64809 2.62567 2.60993 2.04556 2.66075 2.64102 2.03975 2.85568 2.06682 2.06703 2.06481 2.06477 2.06538 2.06966 1.91569 1.89240 1.83771 1.89673 1.83804 1.93048 2.08032 1.90953 1.79975 1.85569 1.85584 1.97580 1.97776 1.98038 1.75231 1.96709 1.96385 1.93100 1.95911 1.88926 2.06231 2.18858 2.03116 1.93022 1.91111 1.92664 1.89414 1.90389 1.89723 1.92845 1.90837 1.92925 1.89465 1.90566 1.89685 1.93940 1.79526 1.83466 1.96969 1.99508 1.91464 2.15227 2.08283 2.04513 2.10699 2.04199 2.13417 2.11614 2.07923 2.08759 2.08392 2.08537 2.11385 2.09498 2.08641 2.10168 2.05389 2.16781 2.06148 1.86942 1.89893 1.89710 1.94593 1.94659 1.90450 1.93527 1.93560 1.90566 1.90157 1.89256 1.89218 0.38561 -2.70287 2.63187 -0.45661 -1.64814 1.54657 -2.81075 1.36031 -0.64378 1.20073 -0.91139 -2.91548 -0.76116 -2.87328 1.40581 -0.01633 0.04305 -2.03963 2.12800 3.09552 -0.04846 -3.10546 1.07201 -0.99998 -3.11395 -0.02067 -0.04824 2.00647 -2.13438 1.94928 -2.27919 -0.13686 -2.04682 0.00789 2.15023 1.01775 3.10422 -1.09090 -0.94593 1.14054 -3.05457 3.05148 -1.14524 0.94283 1.05794 -3.14096 -1.05347 3.02268 -1.17622 0.91127 -0.97570 1.10859 -3.08711 3.13532 0.04599 1.05418 -2.03515 -1.05829 2.13556 1.69734 -1.35936 -2.57967 0.64681 -0.37556 2.85092 0.09158 -3.04069 -3.13320 0.01772 3.03504 -0.08372 -0.02683 3.13761 -3.12053 0.00457 0.01207 3.13717 -3.12480 0.00647 -0.00615 3.12511 0.01102 -3.12833 -3.12023 0.02360 3.11153 -0.03245 -0.01342 3.12578 1.05845 -1.05662 -3.14054 3.13403 1.01896 -1.06496 -1.01528 -3.13035 1.06892 0.00000 0.00000 -0.00001 -0.00002 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 0.00001 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0.00001 0.00000 0.00007 -0.00000 0.00010 0.00002 0.00009 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00004 -0.00005 -0.00012 -0.00012 0.00007 0.00007 0.00008 -0.00004 0.00003 0.00005 0.00007 0.00007 0.00004 0.00006 0.00006 0.00006 0.00008 0.00008 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00006 -0.00008 -0.00007 -0.00007 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00003 -0.00005 0.00004 -0.00004 0.00002 0.00006 0.00001 0.00005 0.00003 0.00007 0.00003 0.00004 -0.00001 -0.00000 -0.00004 -0.00002 -0.00000 0.00002 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 3.33160 3.31686 2.78635 2.79158 3.39923 3.47887 2.59094 2.85876 2.54785 2.74540 2.41208 2.92370 2.86831 2.86619 2.82502 2.06292 2.06109 2.06117 2.06562 2.06417 2.06424 2.06578 2.06398 2.82285 2.06334 2.05613 2.64146 2.64809 2.62568 2.60993 2.04557 2.66077 2.64102 2.03975 2.85568 2.06683 2.06703 2.06481 2.06478 2.06539 2.06967 1.91570 1.89239 1.83772 1.89673 1.83802 1.93048 2.08035 1.90953 1.79974 1.85569 1.85584 1.97580 1.97776 1.98039 1.75231 1.96708 1.96387 1.93101 1.95909 1.88926 2.06231 2.18859 2.03117 1.93020 1.91111 1.92663 1.89414 1.90390 1.89724 1.92844 1.90836 1.92925 1.89465 1.90567 1.89685 1.93940 1.79525 1.83465 1.96970 1.99508 1.91465 2.15227 2.08283 2.04514 2.10700 2.04200 2.13415 2.11615 2.07923 2.08758 2.08394 2.08537 2.11383 2.09500 2.08640 2.10166 2.05389 2.16781 2.06148 1.86942 1.89894 1.89708 1.94592 1.94660 1.90449 1.93527 1.93559 1.90566 1.90157 1.89257 1.89218 0.38569 -2.70288 2.63197 -0.45659 -1.64804 1.54658 -2.81075 1.36031 -0.64378 1.20072 -0.91141 -2.91550 -0.76117 -2.87329 1.40580 -0.01632 0.04301 -2.03967 2.12795 3.09539 -0.04859 -3.10539 1.07208 -0.99991 -3.11399 -0.02065 -0.04819 2.00654 -2.13431 1.94932 -2.27913 -0.13680 -2.04676 0.00797 2.15031 1.01768 3.10415 -1.09096 -0.94599 1.14048 -3.05463 3.05140 -1.14531 0.94277 1.05795 -3.14096 -1.05347 3.02267 -1.17624 0.91125 -0.97569 1.10859 -3.08711 3.13535 0.04594 1.05420 -2.03520 -1.05825 2.13552 1.69737 -1.35930 -2.57966 0.64686 -0.37553 2.85099 0.09160 -3.04066 -3.13321 0.01772 3.03500 -0.08373 -0.02683 3.13762 -3.12051 0.00460 0.01208 3.13718 -3.12479 0.00646 -0.00616 3.12509 0.01103 -3.12833 -3.12021 0.02362 3.11151 -0.03247 -0.01344 3.12576 1.05844 -1.05662 -3.14054 3.13403 1.01897 -1.06496 -1.01528 -3.13034 1.06892 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.000605 0.000128 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.791971e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 3 4 4 7 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 19 19 21 21 21 22 22 22 16 18 5 6 11 14 8 9 20 21 11 10 12 13 11 23 24 25 26 27 28 29 30 15 31 32 16 17 19 18 33 20 20 34 22 35 36 37 38 39 1.763 1.7552 1.4745 1.4773 1.7988 1.8409 1.3711 1.5128 1.3483 1.4528 1.2764 1.5472 1.5178 1.5167 1.4949 1.0916 1.0907 1.0907 1.0931 1.0923 1.0923 1.0932 1.0922 1.4938 1.0919 1.0881 1.3978 1.4013 1.3894 1.3811 1.0825 1.408 1.3976 1.0794 1.5112 1.0937 1.0938 1.0927 1.0926 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 5 6 6 11 8 20 4 4 4 4 10 10 12 9 9 9 11 11 23 3 3 8 9 9 9 25 25 26 9 9 9 28 28 29 3 3 3 15 15 31 14 14 16 1 1 15 15 15 18 2 2 17 16 16 20 7 7 18 7 7 7 22 22 35 21 21 21 37 37 38 3 3 3 3 3 3 4 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 6 11 14 11 14 14 9 21 11 10 12 13 12 13 13 11 23 24 23 24 24 8 10 10 25 26 27 26 27 27 28 29 30 29 30 30 15 31 32 31 32 32 16 17 17 15 19 19 18 33 33 17 20 20 20 34 34 18 19 19 22 35 36 35 36 36 37 38 39 38 39 39 118.5826 109.761 108.4265 105.2933 108.6747 105.3121 110.6085 119.1935 109.4083 103.1178 106.3232 106.3319 113.2048 113.3171 113.4674 100.3998 112.7058 112.5205 110.638 112.2489 108.2467 118.1616 125.3965 116.377 110.5933 109.4984 110.3886 108.5262 109.0851 108.7032 110.4918 109.3416 110.5379 108.5553 109.1864 108.6814 111.1197 102.861 105.1181 112.855 114.3095 109.701 123.3161 119.3375 117.1773 120.7218 116.9973 122.2789 121.2459 119.1313 119.6099 119.3998 119.4831 121.1144 120.0337 119.5424 120.4171 117.6794 124.2064 118.1141 107.11 108.8007 108.6956 111.4935 111.5313 109.1196 110.883 110.9018 109.1861 108.9518 108.4359 108.4139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 5 5 6 6 14 14 5 5 5 6 6 6 11 11 11 9 8 8 8 21 21 20 20 20 4 4 4 4 4 12 12 12 13 13 13 4 4 4 10 10 10 13 13 13 4 4 4 10 10 10 12 12 12 9 9 23 23 24 24 3 3 31 31 32 32 14 14 17 17 14 14 16 16 1 1 15 15 15 15 33 33 2 2 17 17 16 16 34 34 7 7 7 35 35 35 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 8 9 9 9 20 20 21 21 21 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 8 10 8 10 8 10 15 31 32 15 31 32 15 31 32 11 10 12 13 18 19 22 35 36 3 10 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 8 3 8 3 8 16 17 16 17 16 17 1 19 1 19 18 33 18 33 20 34 20 34 2 20 2 20 7 19 7 19 7 18 7 18 37 38 39 37 38 39 37 38 22.094 -154.8631 150.7952 -26.1618 -94.4312 88.6118 -161.0441 77.9403 -36.8857 68.7969 -52.2188 -167.0448 -43.6114 -164.6271 80.5469 -0.9358 2.4665 -116.862 121.9254 177.36 -2.7768 -177.9298 61.4218 -57.2949 -178.4161 -1.1846 -2.7639 114.9624 -122.2908 111.6854 -130.5882 -7.8415 -117.2742 0.4521 123.1989 58.3126 177.8586 -62.5037 -54.1977 65.3483 -175.0141 174.8367 -65.6173 54.0203 60.6157 -179.9637 -60.3594 173.1868 -67.3926 52.2117 -55.9032 63.5174 -176.8784 179.6407 2.6352 60.3998 -116.6057 -60.6357 122.3588 97.2506 -77.8857 -147.8043 37.0594 -21.5179 163.3458 5.2469 -174.219 -179.519 1.0151 173.8948 -4.7965 -1.5371 179.7716 -178.7931 0.2617 0.6916 179.7464 -179.0376 0.3706 -0.3524 179.0558 0.6315 -179.2403 -178.7762 1.352 178.2778 -1.8595 -0.7687 179.0941 60.6447 -60.5398 -179.9398 179.5669 58.3823 -61.0176 -58.1711 -179.3556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0538808849 PCM SMD-Coulomb. 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2.500263 1.773064 1.772803 0.000000 C14H17Cl2NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.1250999999998 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0.2923153 0.1694090 0.1461501 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= 626 625 626 626 626 MxSgAt= 39 MxSgA2= 39. 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= 610 RedAO= T EigKep= 1.10D-06 NBF= 610 NBsUse= 608 1.00D-06 EigRej= 6.45D-07 NBFU= 608 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= 626 625 625 626 626 MxSgAt= 39 MxSgA2= 39. 1 3.57949720e+00 2.32102039e+00 3.08519886e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005768887 -0.003001431 -0.013408252 -0.006134588 0.002525058 0.013650883 -0.006072032 -0.003899103 -0.006604798 -0.001160391 0.007207632 -0.019428932 0.017887566 -0.002776267 -0.002350500 -0.002032405 0.006510464 0.015212990 -0.008646530 0.002574534 0.005055606 0.014917377 -0.012940898 -0.001674186 -0.009872622 0.008908115 0.004838223 -0.004563322 0.001359832 0.005362304 -0.002541327 0.002435736 0.007172002 -0.004468370 -0.001610447 -0.002207568 0.001573009 0.004870100 -0.000477907 -0.001962179 -0.010520532 0.000546363 0.000788761 -0.001510098 0.001860912 -0.003931600 0.001419642 0.004519591 0.001943507 -0.001898278 0.004757612 0.004730235 -0.000838128 -0.005077599 -0.002166597 0.000064813 -0.005514845 0.007384041 -0.002319034 -0.001098751 -0.005757994 0.001535053 -0.009403076 -0.003142436 0.000535774 0.000175734 0.000787233 -0.000030994 0.000262514 0.000369464 -0.000877596 -0.000617272 0.001279184 -0.001458268 0.000401857 -0.000830218 0.001247773 0.001772080 0.001541398 0.000648285 -0.001508256 0.000006616 -0.000832652 -0.001934811 -0.001914688 0.000229073 0.001328483 0.001614355 -0.001525857 0.000563777 0.000667810 0.001579141 0.000810384 0.000954189 0.002047677 -0.000362077 0.000723803 0.000587269 0.000246813 -0.000078049 0.000340285 0.000940715 0.000826414 -0.001502094 0.000698642 0.001332089 0.000630283 0.000843149 0.001177229 0.001697757 0.001485630 0.000233042 -0.001632109 0.001485637 -0.001230860 0.000219490 -0.002323072 0.019428932 0.005058988 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2218.23918674655 -2218.23918714535 -0.000000398793 -2218.23918713950 0.000000005848 -2218.23918715184 -0.000000012339 -2218.23918715200 -0.000000000166 -2218.23918715198 0.000000000024 -2218.23918715210 -0.000000000125 -2218.23918715209 0.000000000018 -2218.23918715 8 2.211841347609e+03 -1.014637755021e+04 3.258502816319e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245911889 LenY= 4245511833 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) PT165313.900S 2022-11-15T01:04:08.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.397667 0.336172 1.147365 0.137240 -0.181899 -0.318917 -0.078017 -0.166899 0.044925 -0.736360 -0.104223 -0.736769 -0.452258 -1.355062 0.270866 0.806414 -0.267501 0.544233 0.123538 -1.366231 -0.003111 -0.651362 0.229789 0.248741 0.174088 0.180661 0.171158 0.169305 0.176243 0.174974 0.317528 0.310432 0.188861 0.200782 0.188359 0.190164 0.157125 0.157956 0.169356 -0.00000 -101.56772 -101.56511 -89.07383 -19.18969 -19.17208 -19.14303 -19.14114 -14.40505 -10.26743 -10.25808 -10.25484 -10.24997 -10.24889 -10.22971 -10.22739 -10.21560 -10.20394 -10.19808 -10.19670 -10.16151 -10.16076 -10.16023 -9.48268 -9.47964 -8.13838 -7.24718 -7.24429 -7.23752 -7.23713 -7.23454 -7.23401 -6.10111 -6.10024 -6.09898 -1.13605 -1.12662 -1.08736 -1.02895 -0.92095 -0.89724 -0.88869 -0.84311 -0.83203 -0.81821 -0.77850 -0.75435 -0.72765 -0.72260 -0.69936 -0.68759 -0.65928 -0.61821 -0.61530 -0.60524 -0.56696 -0.54750 -0.53263 -0.52293 -0.51675 -0.50450 -0.49231 -0.48925 -0.48347 -0.48078 -0.46807 -0.45309 -0.44940 -0.44277 -0.43558 -0.42510 -0.41877 -0.41582 -0.41101 -0.40233 -0.39691 -0.39076 -0.38973 -0.38528 -0.37952 -0.37527 -0.36561 -0.36032 -0.35816 -0.35140 -0.34588 -0.33968 -0.33642 -0.33249 -0.32721 -0.32583 -0.32497 -0.31259 -0.27445 -0.26686 -0.24298 -0.06180 -0.04123 -0.03792 -0.00707 0.00143 0.00333 0.01288 0.01813 0.02330 0.02622 0.02879 0.03609 0.03732 0.03884 0.04171 0.04670 0.05091 0.05649 0.06017 0.06087 0.06238 0.06670 0.06815 0.07425 0.07527 0.07863 0.08204 0.08454 0.08944 0.09448 0.09612 0.09782 0.10009 0.10419 0.10424 0.10744 0.11073 0.11149 0.11980 0.12230 0.12593 0.12835 0.13081 0.13207 0.13931 0.14352 0.14729 0.14867 0.15248 0.15388 0.15504 0.16147 0.16254 0.16511 0.17189 0.17531 0.17716 0.18022 0.18263 0.18665 0.18685 0.18992 0.19216 0.19637 0.20235 0.20355 0.20468 0.21224 0.21324 0.21514 0.22003 0.22115 0.22243 0.22777 0.23129 0.23286 0.23543 0.23834 0.24233 0.24498 0.24791 0.24875 0.25183 0.25525 0.25842 0.26069 0.26377 0.26585 0.26805 0.27069 0.27587 0.28197 0.28265 0.28716 0.28851 0.29201 0.29518 0.29922 0.30436 0.30716 0.30953 0.31120 0.31988 0.32423 0.32680 0.32818 0.32846 0.33179 0.33766 0.34024 0.34733 0.35325 0.35485 0.36013 0.36402 0.36585 0.36706 0.37550 0.38100 0.38218 0.38548 0.39138 0.39900 0.41568 0.42331 0.42446 0.43074 0.43353 0.44217 0.45275 0.45866 0.46771 0.47225 0.47904 0.48215 0.48650 0.49159 0.49490 0.50264 0.50564 0.51056 0.51652 0.52455 0.52970 0.53536 0.55062 0.55415 0.55499 0.56011 0.56983 0.57426 0.57689 0.59403 0.59702 0.60157 0.60647 0.60928 0.61787 0.62229 0.63373 0.63574 0.63693 0.64349 0.64586 0.65615 0.66275 0.66425 0.67330 0.67511 0.68613 0.68915 0.69004 0.69539 0.70488 0.71158 0.71355 0.71573 0.72538 0.73030 0.73704 0.73839 0.74463 0.75756 0.75840 0.76332 0.76855 0.77396 0.78384 0.79086 0.80584 0.81165 0.81288 0.81895 0.82367 0.84641 0.85199 0.85946 0.86964 0.87496 0.88131 0.88650 0.89168 0.90459 0.91405 0.92504 0.93246 0.93624 0.94232 0.95098 0.95897 0.96202 0.96718 0.97396 0.98506 0.98815 0.99304 1.00136 1.00470 1.01112 1.01526 1.02383 1.03702 1.03945 1.04531 1.05204 1.06356 1.07238 1.08281 1.09148 1.09608 1.11315 1.11966 1.13789 1.14422 1.14959 1.15846 1.16565 1.17644 1.18459 1.20631 1.21264 1.23145 1.23587 1.24655 1.24758 1.26326 1.26923 1.27768 1.28158 1.28689 1.29790 1.30547 1.31732 1.32534 1.33713 1.34741 1.36938 1.37777 1.39741 1.41980 1.42555 1.44285 1.45422 1.46398 1.46454 1.47208 1.47835 1.49608 1.50334 1.51718 1.52679 1.53324 1.53943 1.54773 1.55411 1.56100 1.56440 1.57123 1.58623 1.59649 1.59873 1.60481 1.61712 1.62563 1.62810 1.63872 1.64522 1.65322 1.65807 1.66476 1.67101 1.67304 1.68414 1.69253 1.70274 1.71572 1.71795 1.73634 1.74437 1.74956 1.75440 1.76483 1.77142 1.78692 1.79442 1.80525 1.81562 1.83235 1.83537 1.85446 1.86332 1.87253 1.88933 1.89280 1.90756 1.91264 1.91700 1.92773 1.93618 1.94319 1.96055 1.97954 1.98400 1.99615 2.00763 2.01064 2.02484 2.03057 2.04354 2.04960 2.07012 2.08960 2.09760 2.11593 2.12702 2.14651 2.15589 2.16205 2.18720 2.19450 2.20859 2.21300 2.23320 2.24749 2.25700 2.28188 2.28919 2.29652 2.30783 2.31274 2.33381 2.35174 2.36064 2.36408 2.38799 2.39844 2.41016 2.44977 2.46310 2.46845 2.47398 2.48453 2.49452 2.50954 2.51789 2.52264 2.52467 2.53696 2.53933 2.54907 2.55870 2.56841 2.57318 2.58021 2.59723 2.60009 2.61584 2.61856 2.63037 2.64147 2.65058 2.66164 2.67283 2.68186 2.69385 2.70989 2.72536 2.73753 2.74428 2.74717 2.76736 2.77330 2.78416 2.79678 2.80389 2.81671 2.82074 2.82858 2.83301 2.84136 2.85233 2.86847 2.87818 2.89585 2.91514 2.92769 2.93379 2.93817 2.95530 2.96940 2.97243 2.99395 3.00517 3.01141 3.03311 3.05076 3.05426 3.07663 3.08234 3.09254 3.09848 3.11082 3.12289 3.13099 3.18637 3.20535 3.23166 3.23287 3.24231 3.26504 3.27230 3.29022 3.29774 3.36494 3.39203 3.41243 3.47504 3.50886 3.51086 3.55750 3.58109 3.60057 3.70038 3.75458 3.76361 3.79431 3.81116 3.81380 3.81949 3.82172 3.82247 3.85190 3.86334 3.91168 3.94037 3.95247 4.05186 4.09515 4.14963 4.18995 4.25941 4.31198 4.31831 4.33146 4.37988 4.66898 4.83123 5.02263 5.05247 5.05884 5.08963 5.09372 5.12736 5.14918 5.28144 5.37429 5.38025 5.78104 5.79198 8.16126 9.80229 9.85318 17.36679 17.42918 17.53846 23.54356 23.73976 23.84664 23.86981 23.87688 23.88854 23.91920 23.93764 23.97522 23.98046 23.99533 24.01744 24.07105 24.12785 25.88128 26.06081 26.20005 26.30816 26.72056 26.90512 35.51570 49.85496 49.91253 49.91919 49.96818 189.28172 215.79996 215.86077 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.415282 0.355822 1.096856 0.085775 -0.197787 -0.318405 -0.094108 -0.178670 0.053360 -0.660340 -0.132259 -0.721310 -0.433281 -1.304511 0.471081 1.465332 -1.247538 1.163069 -0.337383 -1.437626 -0.003309 -0.640188 0.233746 0.250442 0.164641 0.181996 0.173416 0.171305 0.176363 0.177250 0.318216 0.308849 0.196655 0.203998 0.189750 0.194501 0.158336 0.159593 0.171642 -0.00000 4.01343200e+00 2.05776855e+00 4.96899270e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.2011 5.2303 1.2630 11.5332 -183.9480 -144.6193 -152.9922 7.8017 9.3081 -14.1883 -23.4281 15.9005 7.5276 7.8017 9.3081 -14.1883 208.8279 11.9988 -5.7430 33.7467 80.0226 21.8868 1.6939 22.9435 6.2679 32.7903 -6498.6126 -2874.5803 -1700.2146 69.7330 147.8934 50.2353 -59.1114 -28.4433 -13.7516 -1595.6593 -1274.1314 -779.7999 -24.8142 -7.1436 -17.1428 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2218.2391872 6.861E-9 6.225E-6 -13.2550029,18.1407001,-4.8856972,-4.3204742,11.7504735,-2.996455 C01 [X(C14H17Cl2N1O4S1)] -4.3799405 0.3106739 -1.1439228 0.000003797 -0.000005467 0.000007860 -0.000004456 0.000011315 0.000004388 0.000009983 0.000010354 0.000025593 0.000010158 -0.000011405 -0.000008332 -0.000005710 0.000003086 0.000006511 -0.000000937 0.000001988 -0.000013029 0.000007327 0.000000223 -0.000000833 -0.000001859 0.000000548 -0.000003967 -0.000008272 0.000002246 -0.000000637 -0.000002568 0.000005814 -0.000003749 -0.000002965 0.000001981 0.000000469 -0.000004179 -0.000007532 -0.000006110 0.000001549 0.000002097 -0.000010266 -0.000001113 0.000003491 0.000006702 -0.000003149 0.000002236 0.000009056 0.000007015 -0.000002509 -0.000000662 -0.000000682 0.000007344 0.000000297 0.000004985 0.000005001 0.000014865 0.000001727 -0.000000177 0.000012515 -0.000008265 0.000003271 -0.000006013 -0.000003670 -0.000002966 0.000001723 -0.000002040 -0.000003214 -0.000003049 -0.000002151 0.000006272 -0.000005421 -0.000000820 -0.000002868 -0.000000906 0.000002487 -0.000006797 -0.000001552 -0.000000840 -0.000004693 -0.000005940 0.000002095 -0.000007807 -0.000007427 -0.000001326 -0.000007108 -0.000013091 -0.000003673 -0.000002310 -0.000011743 -0.000001388 -0.000001174 -0.000010604 0.000001779 0.000009953 0.000012247 0.000001712 0.000002436 0.000008833 0.000000598 0.000010908 0.000007689 0.000000887 -0.000005814 0.000004420 0.000000344 -0.000005282 0.000001805 0.000002505 -0.000004528 -0.000003078 0.000000137 -0.000000469 -0.000004297 0.000000735 -0.000002336 0.000000529 0.000000242 -0.000006109 -0.000004795 349.1250999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;4;5;6;7;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5265,-1.7559,-2.1411;-2.3524,-.432,3.2744;2.9039,-.1962,.8197;1.9599,1.9999,-2.2191;4.297,-.4626,.4165;2.6527,.3746,2.1589;-3.5371,-.2998,.6117;2.6496,1.0544,-1.5048;.834,2.5772,-1.3899;1.0004,1.8642,-.027;2.1457,.9546,-.3363;-.4538,2.2093,-2.1041;1.0796,4.0722,-1.3193;1.9415,-1.7567,.654;.4745,-1.481,.5978;-.2459,-1.3984,-.5971;-.2155,-1.191,1.7825;-1.5424,-.8084,1.7635;-1.584,-1.0256,-.6326;-2.252,-.7035,.5519;-4.2829,-.1245,-.6227;-5.6574,.3766,-.2442;1.2622,2.552,.7792;.1056,1.3155,.2694;-.5389,1.1269,-2.2084;-1.3079,2.5707,-1.5256;-.4833,2.667,-3.0954;1.0693,4.5092,-2.3204;.2897,4.5413,-.7268;2.042,4.2805,-.8466;2.2337,-2.3181,1.5438;2.3402,-2.2431,-.2339;.311,-1.2489,2.7266;-2.0966,-.9723,-1.581;-4.3357,-1.0855,-1.1422;-3.7529,.5951,-1.2534;-5.5926,1.3328,.2805;-6.173,-.3445,.3946;-6.2499,.5197,-1.1514; Gaussian 16 GINC-CIBELES2-307 APULGAR Optimization fenoxasulfone CONF76 water EM64L-G16RevC.01 111 C1[X(C14H17Cl2NO4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.1250999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;4;5;6;7;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5265,-1.7559,-2.1411;-2.3524,-.432,3.2744;2.9039,-.1962,.8197;1.9599,1.9999,-2.2191;4.297,-.4626,.4165;2.6527,.3746,2.1589;-3.5371,-.2998,.6117;2.6496,1.0544,-1.5048;.834,2.5772,-1.3899;1.0004,1.8642,-.027;2.1457,.9546,-.3363;-.4538,2.2093,-2.1041;1.0796,4.0722,-1.3193;1.9415,-1.7567,.654;.4745,-1.481,.5978;-.2459,-1.3984,-.5971;-.2155,-1.191,1.7825;-1.5424,-.8084,1.7635;-1.584,-1.0256,-.6326;-2.252,-.7035,.5519;-4.2829,-.1245,-.6227;-5.6574,.3766,-.2442;1.2622,2.552,.7792;.1056,1.3155,.2694;-.5389,1.1269,-2.2084;-1.3079,2.5707,-1.5256;-.4833,2.667,-3.0954;1.0693,4.5092,-2.3204;.2897,4.5413,-.7268;2.042,4.2805,-.8466;2.2337,-2.3181,1.5438;2.3402,-2.2431,-.2339;.311,-1.2489,2.7266;-2.0966,-.9723,-1.581;-4.3357,-1.0855,-1.1422;-3.7529,.5951,-1.2534;-5.5926,1.3328,.2805;-6.173,-.3445,.3946;-6.2499,.5197,-1.1514; Optimization fenoxasulfone CONF76 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/fenoxasulfone/water/CONF76/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 3 4 4 7 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 19 19 21 21 21 22 22 22 16 18 5 6 11 14 8 9 20 21 11 10 12 13 11 23 24 25 26 27 28 29 30 15 31 32 16 17 19 18 33 20 20 34 22 35 36 37 38 39 1.763 1.7552 1.4745 1.4773 1.7988 1.8409 1.3711 1.5128 1.3483 1.4528 1.2764 1.5472 1.5178 1.5167 1.4949 1.0916 1.0907 1.0907 1.0931 1.0923 1.0923 1.0932 1.0922 1.4938 1.0919 1.0881 1.3978 1.4013 1.3894 1.3811 1.0825 1.408 1.3976 1.0794 1.5112 1.0937 1.0938 1.0927 1.0926 1.093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 5 6 6 11 8 20 4 4 4 4 10 10 12 9 9 9 11 11 23 3 3 8 9 9 9 25 25 26 9 9 9 28 28 29 3 3 3 15 15 31 14 14 16 1 1 15 15 15 18 2 2 17 16 16 20 7 7 18 7 7 7 22 22 35 21 21 21 37 37 38 3 3 3 3 3 3 4 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 6 11 14 11 14 14 9 21 11 10 12 13 12 13 13 11 23 24 23 24 24 8 10 10 25 26 27 26 27 27 28 29 30 29 30 30 15 31 32 31 32 32 16 17 17 15 19 19 18 33 33 17 20 20 20 34 34 18 19 19 22 35 36 35 36 36 37 38 39 38 39 39 118.5826 109.761 108.4265 105.2933 108.6747 105.3121 110.6085 119.1935 109.4083 103.1178 106.3232 106.3319 113.2048 113.3171 113.4674 100.3998 112.7058 112.5205 110.638 112.2489 108.2467 118.1616 125.3965 116.377 110.5933 109.4984 110.3886 108.5262 109.0851 108.7032 110.4918 109.3416 110.5379 108.5553 109.1864 108.6814 111.1197 102.861 105.1181 112.855 114.3095 109.701 123.3161 119.3375 117.1773 120.7218 116.9973 122.2789 121.2459 119.1313 119.6099 119.3998 119.4831 121.1144 120.0337 119.5424 120.4171 117.6794 124.2064 118.1141 107.11 108.8007 108.6956 111.4935 111.5313 109.1196 110.883 110.9018 109.1861 108.9518 108.4359 108.4139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 5 5 6 6 14 14 5 5 5 6 6 6 11 11 11 9 8 8 8 21 21 20 20 20 4 4 4 4 4 12 12 12 13 13 13 4 4 4 10 10 10 13 13 13 4 4 4 10 10 10 12 12 12 9 9 23 23 24 24 3 3 31 31 32 32 14 14 17 17 14 14 16 16 1 1 15 15 15 15 33 33 2 2 17 17 16 16 34 34 7 7 7 35 35 35 36 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 8 9 9 9 20 20 21 21 21 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 8 10 8 10 8 10 15 31 32 15 31 32 15 31 32 11 10 12 13 18 19 22 35 36 3 10 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 8 3 8 3 8 16 17 16 17 16 17 1 19 1 19 18 33 18 33 20 34 20 34 2 20 2 20 7 19 7 19 7 18 7 18 37 38 39 37 38 39 37 38 39 22.094 -154.8631 150.7952 -26.1618 -94.4312 88.6118 -161.0441 77.9403 -36.8857 68.7969 -52.2188 -167.0448 -43.6114 -164.6271 80.5469 -0.9358 2.4665 -116.862 121.9254 177.36 -2.7768 -177.9298 61.4218 -57.2949 -178.4161 -1.1846 -2.7639 114.9624 -122.2908 111.6854 -130.5882 -7.8415 -117.2742 0.4521 123.1989 58.3126 177.8586 -62.5037 -54.1977 65.3483 -175.0141 174.8367 -65.6173 54.0203 60.6157 -179.9637 -60.3594 173.1868 -67.3926 52.2117 -55.9032 63.5174 -176.8784 179.6407 2.6352 60.3998 -116.6057 -60.6357 122.3588 97.2506 -77.8857 -147.8043 37.0594 -21.5179 163.3458 5.2469 -174.219 -179.519 1.0151 173.8948 -4.7965 -1.5371 179.7716 -178.7931 0.2617 0.6916 179.7464 -179.0376 0.3706 -0.3524 179.0558 0.6315 -179.2403 -178.7762 1.352 178.2778 -1.8595 -0.7687 179.0941 60.6447 -60.5398 -179.9398 179.5669 58.3823 -61.0176 -58.1711 -179.3556 61.2444 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00127 0.00172 0.00281 0.00301 0.00367 0.00398 0.01019 0.01227 0.01275 0.01506 0.01580 0.01671 0.01873 0.01934 0.02030 0.02365 0.02529 0.02584 0.03096 0.03196 0.03236 0.04096 0.04255 0.04312 0.04329 0.04425 0.04428 0.04433 0.04530 0.04632 0.04870 0.05162 0.06286 0.06303 0.06671 0.06761 0.08134 0.08464 0.09044 0.09858 0.09887 0.10983 0.11803 0.11891 0.12310 0.12331 0.12379 0.12408 0.12574 0.13234 0.13299 0.14640 0.14722 0.14822 0.15187 0.15368 0.15610 0.15861 0.15926 0.16306 0.16563 0.17259 0.18265 0.18560 0.19735 0.20496 0.20530 0.20921 0.21758 0.23193 0.23679 0.23845 0.24447 0.25686 0.26730 0.28556 0.28804 0.30176 0.30802 0.31690 0.32266 0.32547 0.32870 0.33437 0.33510 0.33558 0.33624 0.33651 0.33672 0.33817 0.34088 0.34238 0.34316 0.34492 0.34549 0.34710 0.34998 0.36050 0.36287 0.36726 0.38718 0.41160 0.44633 0.45520 0.48757 0.50751 0.51832 0.53126 0.53842 0.70948 0.84484 Angle between quadratic step and forces= 76.75 degrees. 1 2 0.00031002 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.33160 3.31686 2.78636 2.79160 3.39920 3.47886 2.59094 2.85873 2.54786 2.74540 2.41208 2.92370 2.86831 2.86619 2.82501 2.06292 2.06108 2.06117 2.06562 2.06416 2.06424 2.06578 2.06398 2.82284 2.06334 2.05613 2.64146 2.64809 2.62567 2.60993 2.04556 2.66075 2.64102 2.03975 2.85568 2.06682 2.06703 2.06481 2.06477 2.06538 2.06966 1.91569 1.89240 1.83771 1.89673 1.83804 1.93048 2.08032 1.90953 1.79975 1.85569 1.85584 1.97580 1.97776 1.98038 1.75231 1.96709 1.96385 1.93100 1.95911 1.88926 2.06231 2.18858 2.03116 1.93022 1.91111 1.92664 1.89414 1.90389 1.89723 1.92845 1.90837 1.92925 1.89465 1.90566 1.89685 1.93940 1.79526 1.83466 1.96969 1.99508 1.91464 2.15227 2.08283 2.04513 2.10699 2.04199 2.13417 2.11614 2.07923 2.08759 2.08392 2.08537 2.11385 2.09498 2.08641 2.10168 2.05389 2.16781 2.06148 1.86942 1.89893 1.89710 1.94593 1.94659 1.90450 1.93527 1.93560 1.90566 1.90157 1.89256 1.89218 0.38561 -2.70287 2.63187 -0.45661 -1.64814 1.54657 -2.81075 1.36031 -0.64378 1.20073 -0.91139 -2.91548 -0.76116 -2.87328 1.40581 -0.01633 0.04305 -2.03963 2.12800 3.09552 -0.04846 -3.10546 1.07201 -0.99998 -3.11395 -0.02067 -0.04824 2.00647 -2.13438 1.94928 -2.27919 -0.13686 -2.04682 0.00789 2.15023 1.01775 3.10422 -1.09090 -0.94593 1.14054 -3.05457 3.05148 -1.14524 0.94283 1.05794 -3.14096 -1.05347 3.02268 -1.17622 0.91127 -0.97570 1.10859 -3.08711 3.13532 0.04599 1.05418 -2.03515 -1.05829 2.13556 1.69734 -1.35936 -2.57967 0.64681 -0.37556 2.85092 0.09158 -3.04069 -3.13320 0.01772 3.03504 -0.08372 -0.02683 3.13761 -3.12053 0.00457 0.01207 3.13717 -3.12480 0.00647 -0.00615 3.12511 0.01102 -3.12833 -3.12023 0.02360 3.11153 -0.03245 -0.01342 3.12578 1.05845 -1.05662 -3.14054 3.13403 1.01896 -1.06496 -1.01528 -3.13035 1.06892 0.00000 0.00000 -0.00001 -0.00002 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 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00004 0.00001 -0.00002 0.00008 -0.00002 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 0.00001 -0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00001 -0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00003 -0.00000 -0.00002 0.00003 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00011 -0.00002 0.00015 0.00002 0.00013 0.00001 0.00004 0.00004 0.00003 0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 0.00002 -0.00007 -0.00007 -0.00008 -0.00025 -0.00024 0.00013 0.00013 0.00014 -0.00007 0.00004 0.00008 0.00011 0.00013 0.00006 0.00009 0.00011 0.00010 0.00013 0.00015 -0.00017 -0.00017 -0.00015 -0.00015 -0.00015 -0.00014 -0.00018 -0.00018 -0.00017 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 0.00004 -0.00008 0.00004 -0.00008 0.00005 -0.00007 0.00002 0.00009 -0.00001 0.00006 0.00003 0.00010 0.00006 0.00009 -0.00001 0.00002 -0.00009 -0.00005 -0.00002 0.00002 0.00005 0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00006 0.00003 0.00002 0.00007 0.00006 -0.00007 -0.00006 -0.00006 -0.00005 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00004 0.00001 -0.00002 0.00008 -0.00002 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 0.00001 -0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00001 -0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00003 -0.00000 -0.00002 0.00003 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00011 -0.00002 0.00015 0.00002 0.00013 0.00001 0.00004 0.00004 0.00003 0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 0.00002 -0.00007 -0.00007 -0.00008 -0.00025 -0.00024 0.00013 0.00013 0.00014 -0.00007 0.00004 0.00008 0.00011 0.00013 0.00006 0.00009 0.00011 0.00010 0.00013 0.00015 -0.00017 -0.00017 -0.00015 -0.00015 -0.00015 -0.00014 -0.00018 -0.00018 -0.00017 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 0.00004 -0.00008 0.00004 -0.00008 0.00005 -0.00007 0.00002 0.00009 -0.00001 0.00006 0.00003 0.00010 0.00006 0.00009 -0.00001 0.00002 -0.00009 -0.00005 -0.00002 0.00002 0.00005 0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00006 0.00003 0.00002 0.00007 0.00006 -0.00007 -0.00006 -0.00006 -0.00005 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 3.33159 3.31686 2.78635 2.79157 3.39924 3.47887 2.59092 2.85880 2.54785 2.74541 2.41208 2.92370 2.86832 2.86619 2.82502 2.06292 2.06109 2.06116 2.06562 2.06417 2.06424 2.06578 2.06398 2.82284 2.06334 2.05613 2.64146 2.64809 2.62568 2.60993 2.04557 2.66078 2.64101 2.03975 2.85568 2.06683 2.06704 2.06481 2.06478 2.06538 2.06968 1.91570 1.89239 1.83772 1.89673 1.83801 1.93047 2.08035 1.90955 1.79973 1.85567 1.85583 1.97581 1.97776 1.98040 1.75232 1.96708 1.96387 1.93102 1.95906 1.88927 2.06231 2.18859 2.03116 1.93019 1.91111 1.92663 1.89415 1.90390 1.89724 1.92843 1.90835 1.92925 1.89466 1.90567 1.89686 1.93939 1.79524 1.83465 1.96971 1.99508 1.91467 2.15226 2.08283 2.04514 2.10701 2.04201 2.13414 2.11615 2.07922 2.08758 2.08395 2.08537 2.11382 2.09501 2.08640 2.10165 2.05390 2.16781 2.06148 1.86942 1.89894 1.89708 1.94592 1.94661 1.90449 1.93527 1.93559 1.90566 1.90157 1.89258 1.89219 0.38572 -2.70289 2.63202 -0.45659 -1.64800 1.54658 -2.81071 1.36035 -0.64375 1.20075 -0.91137 -2.91547 -0.76114 -2.87325 1.40583 -0.01631 0.04298 -2.03970 2.12792 3.09527 -0.04870 -3.10533 1.07215 -0.99984 -3.11402 -0.02064 -0.04816 2.00658 -2.13425 1.94934 -2.27910 -0.13675 -2.04672 0.00802 2.15037 1.01758 3.10405 -1.09105 -0.94608 1.14039 -3.05471 3.05129 -1.14542 0.94266 1.05792 -3.14099 -1.05350 3.02264 -1.17627 0.91122 -0.97570 1.10857 -3.08712 3.13537 0.04591 1.05422 -2.03523 -1.05824 2.13549 1.69736 -1.35927 -2.57968 0.64687 -0.37553 2.85102 0.09164 -3.04061 -3.13321 0.01773 3.03495 -0.08376 -0.02685 3.13763 -3.12048 0.00460 0.01210 3.13718 -3.12478 0.00645 -0.00617 3.12505 0.01105 -3.12831 -3.12017 0.02365 3.11146 -0.03251 -0.01348 3.12573 1.05842 -1.05663 -3.14056 3.13401 1.01896 -1.06497 -1.01529 -3.13035 1.06891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001409 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.371914e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 3 4 4 7 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 19 19 21 21 21 22 22 22 16 18 5 6 11 14 8 9 20 21 11 10 12 13 11 23 24 25 26 27 28 29 30 15 31 32 16 17 19 18 33 20 20 34 22 35 36 37 38 39 1.763 1.7552 1.4745 1.4773 1.7988 1.8409 1.3711 1.5128 1.3483 1.4528 1.2764 1.5472 1.5178 1.5167 1.4949 1.0916 1.0907 1.0907 1.0931 1.0923 1.0923 1.0932 1.0922 1.4938 1.0919 1.0881 1.3978 1.4013 1.3894 1.3811 1.0825 1.408 1.3976 1.0794 1.5112 1.0937 1.0938 1.0927 1.0926 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 5 6 6 11 8 20 4 4 4 4 10 10 12 9 9 9 11 11 23 3 3 8 9 9 9 25 25 26 9 9 9 28 28 29 3 3 3 15 15 31 14 14 16 1 1 15 15 15 18 2 2 17 16 16 20 7 7 18 7 7 7 22 22 35 21 21 21 37 37 38 3 3 3 3 3 3 4 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 6 11 14 11 14 14 9 21 11 10 12 13 12 13 13 11 23 24 23 24 24 8 10 10 25 26 27 26 27 27 28 29 30 29 30 30 15 31 32 31 32 32 16 17 17 15 19 19 18 33 33 17 20 20 20 34 34 18 19 19 22 35 36 35 36 36 37 38 39 38 39 39 118.5826 109.761 108.4265 105.2933 108.6747 105.3121 110.6085 119.1935 109.4083 103.1178 106.3232 106.3319 113.2048 113.3171 113.4674 100.3998 112.7058 112.5205 110.638 112.2489 108.2467 118.1616 125.3965 116.377 110.5933 109.4984 110.3886 108.5262 109.0851 108.7032 110.4918 109.3416 110.5379 108.5553 109.1864 108.6814 111.1197 102.861 105.1181 112.855 114.3095 109.701 123.3161 119.3375 117.1773 120.7218 116.9973 122.2789 121.2459 119.1313 119.6099 119.3998 119.4831 121.1144 120.0337 119.5424 120.4171 117.6794 124.2064 118.1141 107.11 108.8007 108.6956 111.4935 111.5313 109.1196 110.883 110.9018 109.1861 108.9518 108.4359 108.4139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 5 5 6 6 14 14 5 5 5 6 6 6 11 11 11 9 8 8 8 21 21 20 20 20 4 4 4 4 4 12 12 12 13 13 13 4 4 4 10 10 10 13 13 13 4 4 4 10 10 10 12 12 12 9 9 23 23 24 24 3 3 31 31 32 32 14 14 17 17 14 14 16 16 1 1 15 15 15 15 33 33 2 2 17 17 16 16 34 34 7 7 7 35 35 35 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 8 9 9 9 20 20 21 21 21 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 8 10 8 10 8 10 15 31 32 15 31 32 15 31 32 11 10 12 13 18 19 22 35 36 3 10 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 8 3 8 3 8 16 17 16 17 16 17 1 19 1 19 18 33 18 33 20 34 20 34 2 20 2 20 7 19 7 19 7 18 7 18 37 38 39 37 38 39 37 38 22.094 -154.8631 150.7952 -26.1618 -94.4312 88.6118 -161.0441 77.9403 -36.8857 68.7969 -52.2188 -167.0448 -43.6114 -164.6271 80.5469 -0.9358 2.4665 -116.862 121.9254 177.36 -2.7768 -177.9298 61.4218 -57.2949 -178.4161 -1.1846 -2.7639 114.9624 -122.2908 111.6854 -130.5882 -7.8415 -117.2742 0.4521 123.1989 58.3126 177.8586 -62.5037 -54.1977 65.3483 -175.0141 174.8367 -65.6173 54.0203 60.6157 -179.9637 -60.3594 173.1868 -67.3926 52.2117 -55.9032 63.5174 -176.8784 179.6407 2.6352 60.3998 -116.6057 -60.6357 122.3588 97.2506 -77.8857 -147.8043 37.0594 -21.5179 163.3458 5.2469 -174.219 -179.519 1.0151 173.8948 -4.7965 -1.5371 179.7716 -178.7931 0.2617 0.6916 179.7464 -179.0376 0.3706 -0.3524 179.0558 0.6315 -179.2403 -178.7762 1.352 178.2778 -1.8595 -0.7687 179.0941 60.6447 -60.5398 -179.9398 179.5669 58.3823 -61.0176 -58.1711 -179.3556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 632 A 610 A 610 976 632 95 95 2457.8384750840 39 39 39 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 -0.0541107264 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.274411 0.000000 4.105075 5.806041 0.000000 4.020790 7.395170 3.866324 0.000000 4.736065 7.237576 1.474479 4.297926 0.000000 5.248790 5.190929 1.477253 4.721099 2.537825 0.000000 5.119596 2.917378 6.445211 6.596865 7.838151 6.415762 0.000000 3.579207 7.076023 2.651807 1.371067 2.950679 3.726245 6.677458 0.000000 4.408480 6.400337 4.105955 1.512774 4.949316 4.555607 5.602677 2.372425 0.000000 4.218905 5.235702 2.930119 2.396778 4.059335 3.118862 5.067468 2.357870 1.547156 0.000000 3.636719 5.932319 1.798780 2.161513 2.683868 2.611443 5.896252 1.276416 2.337421 1.494931 0.000000 4.084738 6.285634 5.060581 2.425496 6.005178 5.584785 4.814307 3.365118 1.517845 2.558932 3.384771 0.000000 5.911740 7.291669 5.111065 2.424733 5.824890 5.314631 6.645079 3.406825 1.516721 2.559648 3.438409 2.537292 0.000000 3.132905 5.201849 1.840936 4.729422 2.697985 2.704232 5.669179 3.614491 4.918070 3.802718 2.893717 5.392053 6.214005 0.000000 2.753170 4.031852 2.757200 4.717829 3.959931 3.259533 4.181874 3.947203 4.533128 3.443409 3.097951 4.666925 5.905901 1.493785 0.000000 1.763007 4.512208 3.657127 4.363992 4.747729 4.375070 3.674179 3.901820 4.195212 3.538724 3.365126 3.915242 5.675022 2.545379 1.397800 0.000000 4.032910 2.714453 3.412822 5.561200 4.770590 3.289221 3.632925 4.904794 5.036379 3.753223 3.829864 5.169573 6.244992 2.499251 1.401309 2.388893 0.000000 4.519235 1.755206 4.586430 6.001104 6.002656 4.376588 2.358814 5.632441 5.201281 4.100486 4.595528 5.024872 6.340234 3.777299 2.424655 2.757054 1.381116 0.000000 2.694947 4.025908 4.789440 4.922320 6.000242 5.263326 2.426862 4.796907 4.404553 3.923826 4.233089 3.729175 5.792560 3.823529 2.441065 1.389445 2.780873 2.406293 0.000000 4.009969 2.737857 5.187792 5.720745 6.554814 5.272669 1.348272 5.598774 4.904806 4.184031 4.783077 4.332673 6.116243 4.325025 2.835600 2.414038 2.428936 1.408007 1.397570 0.000000 5.300679 4.359898 7.330510 6.784824 8.649166 7.489242 1.452802 7.087139 5.836977 5.676486 6.524785 4.722592 6.844982 6.560329 5.095355 4.233259 4.844223 3.697537 2.845399 2.416463 0.000000 6.810742 4.894692 8.646226 8.034842 10.011524 8.650627 2.384546 8.429427 6.949379 6.825422 7.825017 5.821976 7.758916 7.943698 6.462220 5.706069 6.014990 4.729547 4.325505 3.660209 1.511162 0.000000 5.256248 5.309962 3.201508 3.127580 4.292965 2.928894 5.585196 3.063397 2.211168 1.091650 2.139372 3.372804 2.597706 4.363807 4.113238 4.446871 4.147345 4.486318 4.784727 4.795835 6.314848 7.325400 0.000000 3.926949 4.257388 3.227811 3.177977 4.555312 3.308081 3.999409 3.112534 2.208144 1.090676 2.158495 2.597162 3.327512 3.599601 2.839735 2.870417 2.945333 3.075521 3.024693 3.116775 4.704033 5.861533 1.768296 0.000000 3.074113 5.981611 4.772132 2.646936 5.727315 5.461284 4.356274 3.266038 2.158274 2.769744 3.277399 1.090722 3.476363 4.760394 3.962677 3.009777 4.626500 4.530755 2.864993 3.728820 4.254137 5.533520 3.768412 2.567147 0.000000 4.739553 5.757316 5.558389 3.389012 6.662366 5.838216 4.216255 4.238091 2.146214 2.841313 3.994176 1.093078 2.827958 5.834055 4.909363 4.212253 5.127098 4.721316 3.715733 3.990910 4.114558 5.037268 3.452240 2.606799 1.772608 0.000000 4.636031 7.326117 5.916085 2.680000 6.706672 6.534389 5.645356 3.865998 2.156897 3.501618 4.178152 1.092309 2.751750 6.285545 5.635911 4.777549 6.224985 6.067029 4.572955 5.271761 5.323857 6.336117 4.251260 3.673626 1.778180 1.775865 0.000000 6.291130 8.211235 5.947002 2.664615 6.528973 6.298134 7.276108 3.885617 2.157235 3.501491 4.210769 2.766960 1.092348 6.990696 6.689678 6.292719 7.139772 7.195486 6.365664 6.815624 7.279997 8.163133 3.670858 4.223197 3.746822 3.168658 2.530786 0.000000 6.458420 6.908241 5.627598 3.387544 6.511892 5.592226 6.314432 4.281670 2.143296 2.856885 4.057328 2.808560 1.093162 6.655875 6.169012 5.965167 6.277826 6.178762 5.874486 5.966829 6.533652 7.276373 2.677894 3.381170 3.813106 2.659621 3.117835 1.774320 0.000000 6.356983 7.648601 4.853954 2.663071 5.401694 4.966192 7.364234 3.348163 2.157710 2.755997 3.366510 3.478530 1.092211 6.221810 6.143174 6.127532 6.476583 6.749618 6.430248 6.725670 7.710896 8.653554 2.497825 3.713047 4.296599 3.821794 3.746693 1.780545 1.775611 0.000000 4.099888 5.252172 2.340097 5.734057 2.995070 2.793645 6.184231 4.565171 5.876228 4.634671 3.775306 6.405253 7.096889 1.091872 2.165770 3.402703 2.706674 4.072689 4.580664 4.869613 7.209183 8.528143 5.024635 4.399557 5.799519 6.772346 7.331873 7.930944 7.482421 7.020917 0.000000 2.676647 6.132603 2.370175 4.699836 2.724298 3.560225 6.247702 3.547472 5.180756 4.325234 3.205194 5.579229 6.530737 1.088056 2.180238 2.744766 3.421162 4.595912 4.128028 4.906793 6.964580 8.415771 5.018146 4.232039 4.852296 6.176545 6.345863 7.180668 7.104615 6.559132 1.782426 0.000000 4.898759 2.839163 3.386417 6.142741 4.673640 2.905422 4.492316 5.355274 5.644292 4.212897 4.195548 5.989920 6.728590 2.685563 2.147617 3.373390 1.082464 2.134608 3.863305 3.405243 5.795292 6.862191 4.375384 3.557498 5.542597 5.940582 7.061227 7.694283 6.741839 6.807245 2.497897 3.724351 0.000000 2.794347 4.892100 5.601051 5.069153 6.717718 6.193328 2.708328 5.161419 4.606953 4.477957 4.822782 3.618684 5.966922 4.681629 3.408360 2.138831 3.860068 3.394063 1.079389 2.155408 2.533183 4.035565 5.410513 3.675273 2.688236 3.630138 4.259185 6.373075 6.068267 6.727520 5.507071 4.807840 4.942528 0.000000 5.008773 4.885358 7.553286 7.093197 8.794303 7.865516 2.081109 7.314712 6.340521 6.198196 6.842451 5.181666 7.480544 6.563569 5.130489 4.137744 5.053831 4.040046 2.799125 2.712453 1.093716 2.165865 6.946930 5.242316 4.521810 4.762558 5.721618 7.867765 7.295691 8.340008 7.203551 6.836130 6.048582 2.284459 0.000000 4.962675 4.849431 7.016919 5.961698 8.288969 7.261107 2.079862 6.423866 4.998685 5.070304 5.980228 3.770040 5.953786 6.449472 5.060414 4.086943 4.991998 3.994654 2.777776 2.682872 1.093824 2.166416 5.754324 4.210158 3.394759 3.155143 4.286714 6.301709 5.673801 6.879533 7.221533 6.798563 5.979550 2.303746 1.782235 0.000000 7.269603 4.751501 8.649831 7.983299 10.052120 8.510660 2.645804 8.437922 6.755734 6.621482 7.772015 5.732505 7.387947 8.151554 6.695346 6.067631 6.126909 4.815384 4.739704 3.921655 2.157464 1.092650 6.980227 5.698207 5.637063 4.811725 6.267494 7.825221 6.775705 8.261099 8.727921 8.716705 6.892037 4.582630 3.074397 2.506289 0.000000 7.300976 4.785210 9.088097 8.858389 10.470633 9.028996 2.645220 9.132507 7.798627 7.517517 8.451145 6.743442 8.662829 8.240590 6.747005 6.101147 6.175365 4.850933 4.751637 3.940498 2.157685 1.092632 7.988753 6.495506 6.378315 5.987829 7.322650 9.131213 8.178905 9.508771 8.711438 8.744956 6.949671 4.573152 2.507241 3.074958 1.778538 0.000000 7.216457 5.973665 9.391026 8.410231 10.707944 9.499277 3.337631 8.922584 7.380533 7.459150 8.446281 6.112058 8.146813 8.691488 7.230533 6.327241 6.924547 5.693976 4.942480 4.514495 2.136289 1.092953 8.018121 6.560834 5.839638 5.363775 6.453182 8.417413 7.688960 9.110003 9.342918 9.070027 7.823823 4.434005 2.498193 2.500263 1.773064 1.772803 0.000000 C14H17Cl2NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.1250999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;4;5;6;7;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6005,.3407,2.8273;2.9556,-2.1897,-1.6803;-2.6259,-1.4315,-.2725;-2.5712,2.4242,.0091;-4.0123,-1.6208,.1924;-2.2311,-2.011,-1.5728;3.6196,.1468,-.0645;-2.9749,1.1404,.2713;-1.4163,2.4301,-.9679;-1.2314,.9309,-1.3022;-2.264,.3254,-.4066;-.234,3.0279,-.2271;-1.8666,3.259,-2.1556;-1.4851,-2.0651,1.026;-.1089,-1.5112,.8503;.3692,-.4044,1.5574;.7275,-2.0507,-.1361;1.9579,-1.4897,-.4173;1.609,.1652,1.2944;2.4193,-.359,.2835;4.1017,1.347,.5971;5.4306,1.6977,-.031;-1.4472,.7026,-2.3477;-.2265,.573,-1.0749;-.0075,2.4459,.6671;.6447,3.0219,-.8772;-.4483,4.059,.0626;-2.0982,4.2799,-1.8436;-1.064,3.2954,-2.8969;-2.7509,2.8158,-2.6189;-1.5286,-3.1465,.8812;-1.9565,-1.8023,1.9707;.3902,-2.9106,-.7005;1.9328,1.0222,1.8651;4.2055,1.1424,1.6665;3.3672,2.1449,.4547;5.3167,1.8926,-1.1001;6.1526,.8894,.1075;5.8259,2.599,.4444; 0.2923153 0.1694090 0.1461501 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= 610 RedAO= T EigKep= 1.10D-06 NBF= 610 NBsUse= 608 1.00D-06 EigRej= 6.45D-07 NBFU= 608 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= 626 625 625 626 626 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2218.23918715217 -2218.23918715227 -0.000000000102 -2218.23918715 2 2.211841347877e+03 -1.014637755011e+04 3.258502815953e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245911889 LenY= 4245511833 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12043 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= 800000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.87D-14 1.00D-09 XBig12= 2.54D+02 7.27D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.87D-14 1.00D-09 XBig12= 4.75D+01 1.34D+00. 117 vectors produced by pass 2 Test12= 4.87D-14 1.00D-09 XBig12= 4.14D-01 5.31D-02. 117 vectors produced by pass 3 Test12= 4.87D-14 1.00D-09 XBig12= 1.83D-03 3.29D-03. 117 vectors produced by pass 4 Test12= 4.87D-14 1.00D-09 XBig12= 7.93D-06 2.27D-04. 108 vectors produced by pass 5 Test12= 4.87D-14 1.00D-09 XBig12= 1.66D-08 9.03D-06. 56 vectors produced by pass 6 Test12= 4.87D-14 1.00D-09 XBig12= 2.29D-11 4.84D-07. 4 vectors produced by pass 7 Test12= 4.87D-14 1.00D-09 XBig12= 3.24D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 753 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.281 20.267 334.326 -41.996 36.806 300.121 378.361 14.087 350.354 -57.359 51.405 328.517 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT105092.200S 2022-11-15T02:38:43.000 -101.56772 -101.56511 -89.07383 -19.18969 -19.17208 -19.14303 -19.14114 -14.40505 -10.26743 -10.25808 -10.25484 -10.24997 -10.24889 -10.22971 -10.22739 -10.21560 -10.20394 -10.19808 -10.19670 -10.16151 -10.16076 -10.16023 -9.48268 -9.47964 -8.13838 -7.24718 -7.24429 -7.23752 -7.23713 -7.23454 -7.23401 -6.10111 -6.10024 -6.09898 -1.13605 -1.12662 -1.08736 -1.02895 -0.92095 -0.89724 -0.88869 -0.84311 -0.83203 -0.81821 -0.77850 -0.75435 -0.72765 -0.72260 -0.69936 -0.68759 -0.65928 -0.61821 -0.61530 -0.60524 -0.56696 -0.54750 -0.53263 -0.52293 -0.51675 -0.50450 -0.49231 -0.48925 -0.48347 -0.48078 -0.46807 -0.45309 -0.44940 -0.44277 -0.43558 -0.42510 -0.41877 -0.41582 -0.41101 -0.40233 -0.39691 -0.39076 -0.38973 -0.38528 -0.37952 -0.37527 -0.36561 -0.36032 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2.47398 2.48453 2.49452 2.50954 2.51789 2.52264 2.52467 2.53696 2.53933 2.54907 2.55870 2.56841 2.57318 2.58021 2.59723 2.60009 2.61584 2.61856 2.63037 2.64147 2.65058 2.66164 2.67283 2.68186 2.69385 2.70989 2.72536 2.73753 2.74428 2.74717 2.76736 2.77330 2.78416 2.79678 2.80389 2.81671 2.82074 2.82858 2.83301 2.84136 2.85233 2.86847 2.87818 2.89585 2.91514 2.92769 2.93379 2.93817 2.95530 2.96940 2.97243 2.99395 3.00517 3.01141 3.03311 3.05076 3.05426 3.07663 3.08234 3.09254 3.09848 3.11082 3.12289 3.13099 3.18637 3.20535 3.23166 3.23287 3.24231 3.26504 3.27230 3.29022 3.29774 3.36494 3.39203 3.41243 3.47504 3.50886 3.51086 3.55750 3.58109 3.60057 3.70038 3.75458 3.76361 3.79431 3.81116 3.81380 3.81949 3.82172 3.82247 3.85190 3.86334 3.91168 3.94037 3.95247 4.05186 4.09515 4.14963 4.18995 4.25941 4.31198 4.31831 4.33146 4.37988 4.66898 4.83123 5.02263 5.05247 5.05884 5.08963 5.09372 5.12736 5.14918 5.28144 5.37429 5.38025 5.78104 5.79198 8.16126 9.80229 9.85318 17.36679 17.42918 17.53846 23.54356 23.73976 23.84664 23.86981 23.87688 23.88854 23.91920 23.93764 23.97522 23.98046 23.99533 24.01744 24.07105 24.12785 25.88128 26.06081 26.20005 26.30816 26.72056 26.90512 35.51570 49.85496 49.91253 49.91919 49.96818 189.28172 215.79996 215.86077 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.415282 0.355822 1.096856 0.085775 -0.197787 -0.318405 -0.094108 -0.178670 0.053360 -0.660340 -0.132259 -0.721310 -0.433281 -1.304511 0.471081 1.465332 -1.247538 1.163069 -0.337383 -1.437626 -0.003309 -0.640188 0.233746 0.250442 0.164641 0.181996 0.173416 0.171305 0.176363 0.177250 0.318216 0.308849 0.196655 0.203998 0.189750 0.194501 0.158336 0.159593 0.171642 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl S O O O O N C C C C C C C C C C C C C C -0.415282 0.355822 1.096856 0.085775 -0.197787 -0.318405 -0.094108 -0.178670 0.053360 -0.176152 -0.132259 -0.201256 0.091638 -0.677446 0.471081 1.465332 -1.050883 1.163069 -0.133385 -1.437626 0.380941 -0.150617 -0.00000 4.01343237e+00 2.05776844e+00 4.96899007e-01 3.63280521e+02 2.02674519e+01 3.34326292e+02 -4.19956589e+01 3.68063267e+01 3.00121109e+02 -3.8298 -0.0015 0.0014 0.0025 6.8841 14.3967 16.7157 31.0123 44.0292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5336 30.7835 43.3026 52.6369 69.5891 86.9683 92.1840 110.9752 117.5719 128.4599 148.9694 190.8054 199.4908 220.2969 232.3263 241.7062 248.0225 270.0978 274.1621 287.8227 297.8267 316.5950 329.7285 344.7235 356.1313 370.7807 381.0253 394.1466 447.3878 455.5384 460.3635 497.2734 510.9642 534.0490 539.5498 551.2705 592.0876 633.3613 650.4207 704.3839 717.4264 726.8272 750.8875 810.5570 831.7630 843.4274 860.7381 897.6408 910.2391 916.8838 927.1498 934.1266 964.8740 969.1501 971.2366 987.8224 1029.2268 1036.3158 1052.0846 1093.1547 1128.5965 1139.9559 1151.1567 1156.4337 1168.9945 1171.8410 1205.7020 1226.1539 1266.3417 1267.1743 1282.9143 1294.7086 1301.2650 1322.4052 1333.0807 1336.0712 1394.5620 1402.2703 1403.4530 1412.5647 1430.6012 1447.5730 1464.0613 1467.1916 1471.1870 1472.9818 1479.0441 1482.8716 1490.4193 1501.1791 1519.1558 1578.7893 1627.3398 1963.7867 3034.3429 3035.1776 3036.6835 3041.4408 3072.2992 3081.5760 3084.1624 3106.6378 3107.9229 3110.4579 3111.8501 3112.7203 3117.5053 3127.6970 3160.5268 3204.6663 3230.4168 4.5490 7.1054 4.0689 10.8153 6.2707 4.2512 6.7880 1.8806 3.6623 5.3556 5.7234 8.0569 11.4410 8.2297 5.9394 1.6446 1.9092 1.1893 2.4976 1.6476 3.5492 3.7680 10.4590 3.9153 3.4887 3.8611 4.2672 6.3399 2.3013 3.2246 3.0297 5.8633 8.9581 5.4006 5.4567 4.8615 5.8341 4.8285 8.8222 4.6675 6.4867 4.5763 6.2041 4.1860 4.0241 1.3306 1.2766 2.1318 1.5209 2.5740 2.3577 2.9907 1.4130 4.9733 5.3855 1.8540 1.3490 3.4532 10.1198 3.4032 2.1192 2.4253 1.3408 1.5079 2.3847 1.5176 6.4503 1.8671 2.8390 4.3901 1.3907 2.0465 1.4461 1.0956 1.9561 3.8348 2.4075 1.8000 1.3194 1.2376 1.2952 1.1260 1.0530 1.0367 1.0689 1.0540 1.0792 1.0683 1.0559 1.3882 1.8312 7.9212 6.8420 12.0778 1.0344 1.0484 1.0430 1.0356 1.0613 1.1087 1.0623 1.1031 1.1019 1.1036 1.1059 1.1035 1.1039 1.1022 1.1050 1.0927 1.0922 0.0003 0.0040 0.0045 0.0177 0.0179 0.0189 0.0340 0.0136 0.0298 0.0521 0.0748 0.1728 0.2683 0.2353 0.1889 0.0566 0.0692 0.0511 0.1106 0.0804 0.1855 0.2225 0.6700 0.2741 0.2607 0.3127 0.3650 0.5803 0.2714 0.3942 0.3783 0.8542 1.3780 0.9075 0.9359 0.8705 1.2050 1.1412 2.1990 1.3644 1.9671 1.4244 2.0610 1.6204 1.6403 0.5577 0.5573 1.0121 0.7424 1.2749 1.1941 1.5376 0.7751 2.7522 2.9932 1.0659 0.8419 2.1850 6.5997 2.3961 1.5904 1.8569 1.0469 1.1881 1.9200 1.2278 5.5247 1.6539 2.6824 4.1533 1.3486 2.0212 1.4427 1.1288 2.0482 4.0333 2.7587 2.0854 1.5312 1.4549 1.5618 1.3901 1.3298 1.3149 1.3631 1.3473 1.3909 1.3841 1.3819 1.8431 2.4900 11.6329 10.6755 27.4426 5.6115 5.6902 5.6666 5.6442 5.9022 6.2031 5.9537 6.2728 6.2709 6.2910 6.3095 6.2994 6.3214 6.3525 6.5035 6.6117 6.7152 0.3517 3.1670 3.6012 3.8580 0.0922 3.9382 0.3384 3.8634 5.0459 2.9192 7.0034 1.6399 2.5979 6.2509 4.6655 0.6026 0.5697 1.3290 1.5842 2.5602 3.1368 8.5764 6.8025 17.3271 15.3420 3.7347 4.8706 7.7025 16.8760 12.1694 4.3093 123.0556 83.1424 45.3182 49.8901 0.6446 12.9569 5.8222 75.5119 51.5514 5.5458 23.1994 51.5968 87.2036 0.4500 33.0825 8.0271 70.4529 81.1460 26.6834 27.2982 22.2279 7.9064 184.8788 94.7055 7.9760 0.1825 247.2135 385.2970 167.4760 21.9238 68.8949 43.4683 28.0042 122.8124 8.2293 403.2113 16.1428 59.3090 440.2363 70.7953 38.7975 1.3911 1.5613 41.2160 83.6114 24.7297 22.6019 25.5171 8.2359 77.8415 15.1319 1.3054 13.9861 23.4615 10.0787 6.4162 7.1523 18.3149 181.0669 171.6333 13.0777 151.3929 75.1914 17.5397 41.2312 18.2765 19.1216 1.9672 11.6580 7.4417 2.1666 33.1414 29.4298 64.8123 48.2380 2.5949 22.6792 6.4204 2.4188 6.0098 0.03 0.07 -0.05 0.03 -0.02 -0.00 0.00 -0.01 -0.00 -0.12 -0.01 0.02 0.01 -0.06 0.01 0.02 0.00 -0.00 0.07 -0.04 0.00 -0.08 -0.02 0.01 -0.13 0.03 0.00 -0.08 0.04 -0.00 -0.06 0.00 -0.00 -0.15 0.07 -0.01 -0.17 0.02 0.01 0.03 0.04 -0.00 0.02 0.05 -0.03 0.03 0.05 -0.04 0.02 0.03 -0.02 0.03 0.01 -0.02 0.04 0.03 -0.04 0.04 0.00 -0.02 0.15 -0.11 0.08 0.20 -0.19 0.14 -0.08 0.03 -0.00 -0.07 0.07 -0.00 -0.10 0.06 -0.02 -0.16 0.13 -0.03 -0.19 0.05 0.02 -0.21 0.01 0.02 -0.19 0.05 0.00 -0.17 -0.01 0.02 0.04 0.03 0.02 0.04 0.05 -0.00 0.01 0.03 -0.01 0.05 0.04 -0.04 0.09 -0.18 0.07 0.22 -0.04 0.10 0.25 -0.13 0.15 0.13 -0.26 0.13 0.26 -0.25 0.20 0.03 -0.06 0.08 -0.08 0.19 -0.15 -0.03 -0.01 0.07 0.01 0.00 -0.15 -0.01 0.04 0.15 -0.12 -0.06 0.07 -0.01 0.05 0.02 0.01 0.02 -0.06 0.04 -0.07 -0.11 0.01 -0.09 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Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H17Cl2NO4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.1250999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/fenoxasu #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction fenoxasulfone CONF76 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 632 A 610 A 610 976 632 95 95 2457.8384750840 39 39 39 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 -0.0541107264 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.274411 0.000000 4.105075 5.806041 0.000000 4.020790 7.395170 3.866324 0.000000 4.736065 7.237576 1.474479 4.297926 0.000000 5.248790 5.190929 1.477253 4.721099 2.537825 0.000000 5.119596 2.917378 6.445211 6.596865 7.838151 6.415762 0.000000 3.579207 7.076023 2.651807 1.371067 2.950679 3.726245 6.677458 0.000000 4.408480 6.400337 4.105955 1.512774 4.949316 4.555607 5.602677 2.372425 0.000000 4.218905 5.235702 2.930119 2.396778 4.059335 3.118862 5.067468 2.357870 1.547156 0.000000 3.636719 5.932319 1.798780 2.161513 2.683868 2.611443 5.896252 1.276416 2.337421 1.494931 0.000000 4.084738 6.285634 5.060581 2.425496 6.005178 5.584785 4.814307 3.365118 1.517845 2.558932 3.384771 0.000000 5.911740 7.291669 5.111065 2.424733 5.824890 5.314631 6.645079 3.406825 1.516721 2.559648 3.438409 2.537292 0.000000 3.132905 5.201849 1.840936 4.729422 2.697985 2.704232 5.669179 3.614491 4.918070 3.802718 2.893717 5.392053 6.214005 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5.757316 5.558389 3.389012 6.662366 5.838216 4.216255 4.238091 2.146214 2.841313 3.994176 1.093078 2.827958 5.834055 4.909363 4.212253 5.127098 4.721316 3.715733 3.990910 4.114558 5.037268 3.452240 2.606799 1.772608 0.000000 4.636031 7.326117 5.916085 2.680000 6.706672 6.534389 5.645356 3.865998 2.156897 3.501618 4.178152 1.092309 2.751750 6.285545 5.635911 4.777549 6.224985 6.067029 4.572955 5.271761 5.323857 6.336117 4.251260 3.673626 1.778180 1.775865 0.000000 6.291130 8.211235 5.947002 2.664615 6.528973 6.298134 7.276108 3.885617 2.157235 3.501491 4.210769 2.766960 1.092348 6.990696 6.689678 6.292719 7.139772 7.195486 6.365664 6.815624 7.279997 8.163133 3.670858 4.223197 3.746822 3.168658 2.530786 0.000000 6.458420 6.908241 5.627598 3.387544 6.511892 5.592226 6.314432 4.281670 2.143296 2.856885 4.057328 2.808560 1.093162 6.655875 6.169012 5.965167 6.277826 6.178762 5.874486 5.966829 6.533652 7.276373 2.677894 3.381170 3.813106 2.659621 3.117835 1.774320 0.000000 6.356983 7.648601 4.853954 2.663071 5.401694 4.966192 7.364234 3.348163 2.157710 2.755997 3.366510 3.478530 1.092211 6.221810 6.143174 6.127532 6.476583 6.749618 6.430248 6.725670 7.710896 8.653554 2.497825 3.713047 4.296599 3.821794 3.746693 1.780545 1.775611 0.000000 4.099888 5.252172 2.340097 5.734057 2.995070 2.793645 6.184231 4.565171 5.876228 4.634671 3.775306 6.405253 7.096889 1.091872 2.165770 3.402703 2.706674 4.072689 4.580664 4.869613 7.209183 8.528143 5.024635 4.399557 5.799519 6.772346 7.331873 7.930944 7.482421 7.020917 0.000000 2.676647 6.132603 2.370175 4.699836 2.724298 3.560225 6.247702 3.547472 5.180756 4.325234 3.205194 5.579229 6.530737 1.088056 2.180238 2.744766 3.421162 4.595912 4.128028 4.906793 6.964580 8.415771 5.018146 4.232039 4.852296 6.176545 6.345863 7.180668 7.104615 6.559132 1.782426 0.000000 4.898759 2.839163 3.386417 6.142741 4.673640 2.905422 4.492316 5.355274 5.644292 4.212897 4.195548 5.989920 6.728590 2.685563 2.147617 3.373390 1.082464 2.134608 3.863305 3.405243 5.795292 6.862191 4.375384 3.557498 5.542597 5.940582 7.061227 7.694283 6.741839 6.807245 2.497897 3.724351 0.000000 2.794347 4.892100 5.601051 5.069153 6.717718 6.193328 2.708328 5.161419 4.606953 4.477957 4.822782 3.618684 5.966922 4.681629 3.408360 2.138831 3.860068 3.394063 1.079389 2.155408 2.533183 4.035565 5.410513 3.675273 2.688236 3.630138 4.259185 6.373075 6.068267 6.727520 5.507071 4.807840 4.942528 0.000000 5.008773 4.885358 7.553286 7.093197 8.794303 7.865516 2.081109 7.314712 6.340521 6.198196 6.842451 5.181666 7.480544 6.563569 5.130489 4.137744 5.053831 4.040046 2.799125 2.712453 1.093716 2.165865 6.946930 5.242316 4.521810 4.762558 5.721618 7.867765 7.295691 8.340008 7.203551 6.836130 6.048582 2.284459 0.000000 4.962675 4.849431 7.016919 5.961698 8.288969 7.261107 2.079862 6.423866 4.998685 5.070304 5.980228 3.770040 5.953786 6.449472 5.060414 4.086943 4.991998 3.994654 2.777776 2.682872 1.093824 2.166416 5.754324 4.210158 3.394759 3.155143 4.286714 6.301709 5.673801 6.879533 7.221533 6.798563 5.979550 2.303746 1.782235 0.000000 7.269603 4.751501 8.649831 7.983299 10.052120 8.510660 2.645804 8.437922 6.755734 6.621482 7.772015 5.732505 7.387947 8.151554 6.695346 6.067631 6.126909 4.815384 4.739704 3.921655 2.157464 1.092650 6.980227 5.698207 5.637063 4.811725 6.267494 7.825221 6.775705 8.261099 8.727921 8.716705 6.892037 4.582630 3.074397 2.506289 0.000000 7.300976 4.785210 9.088097 8.858389 10.470633 9.028996 2.645220 9.132507 7.798627 7.517517 8.451145 6.743442 8.662829 8.240590 6.747005 6.101147 6.175365 4.850933 4.751637 3.940498 2.157685 1.092632 7.988753 6.495506 6.378315 5.987829 7.322650 9.131213 8.178905 9.508771 8.711438 8.744956 6.949671 4.573152 2.507241 3.074958 1.778538 0.000000 7.216457 5.973665 9.391026 8.410231 10.707944 9.499277 3.337631 8.922584 7.380533 7.459150 8.446281 6.112058 8.146813 8.691488 7.230533 6.327241 6.924547 5.693976 4.942480 4.514495 2.136289 1.092953 8.018121 6.560834 5.839638 5.363775 6.453182 8.417413 7.688960 9.110003 9.342918 9.070027 7.823823 4.434005 2.498193 2.500263 1.773064 1.772803 0.000000 C14H17Cl2NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.1250999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;4;5;6;7;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6005,.3407,2.8273;2.9556,-2.1897,-1.6803;-2.6259,-1.4315,-.2725;-2.5712,2.4242,.0091;-4.0123,-1.6208,.1924;-2.2311,-2.011,-1.5728;3.6196,.1468,-.0645;-2.9749,1.1404,.2713;-1.4163,2.4301,-.9679;-1.2314,.9309,-1.3022;-2.264,.3254,-.4066;-.234,3.0279,-.2271;-1.8666,3.259,-2.1556;-1.4851,-2.0651,1.026;-.1089,-1.5112,.8503;.3692,-.4044,1.5574;.7275,-2.0507,-.1361;1.9579,-1.4897,-.4173;1.609,.1652,1.2944;2.4193,-.359,.2835;4.1017,1.347,.5971;5.4306,1.6977,-.031;-1.4472,.7026,-2.3477;-.2265,.573,-1.0749;-.0075,2.4459,.6671;.6447,3.0219,-.8772;-.4483,4.059,.0626;-2.0982,4.2799,-1.8436;-1.064,3.2954,-2.8969;-2.7509,2.8158,-2.6189;-1.5286,-3.1465,.8812;-1.9565,-1.8023,1.9707;.3902,-2.9106,-.7005;1.9328,1.0222,1.8651;4.2055,1.1424,1.6665;3.3672,2.1449,.4547;5.3167,1.8926,-1.1001;6.1526,.8894,.1075;5.8259,2.599,.4444; 0.2923153 0.1694090 0.1461501 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= 610 RedAO= T EigKep= 1.10D-06 NBF= 610 NBsUse= 608 1.00D-06 EigRej= 6.45D-07 NBFU= 608 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= 626 625 625 626 626 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2218.23918715195 -2218.23918715215 -0.000000000198 -2218.23918715 2 2.211841347886e+03 -1.014637755083e+04 3.258502816662e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245911889 LenY= 4245511833 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. PT2047.500S 2022-11-15T02:40:30.000 -101.56772 -101.56511 -89.07383 -19.18969 -19.17208 -19.14303 -19.14114 -14.40505 -10.26743 -10.25808 -10.25484 -10.24997 -10.24889 -10.22971 -10.22739 -10.21560 -10.20394 -10.19808 -10.19670 -10.16151 -10.16076 -10.16023 -9.48268 -9.47964 -8.13838 -7.24718 -7.24429 -7.23752 -7.23713 -7.23454 -7.23401 -6.10111 -6.10024 -6.09898 -1.13605 -1.12662 -1.08736 -1.02895 -0.92095 -0.89724 -0.88869 -0.84311 -0.83203 -0.81821 -0.77850 -0.75435 -0.72765 -0.72260 -0.69936 -0.68759 -0.65928 -0.61821 -0.61530 -0.60524 -0.56696 -0.54750 -0.53263 -0.52293 -0.51675 -0.50450 -0.49231 -0.48925 -0.48347 -0.48078 -0.46807 -0.45309 -0.44940 -0.44277 -0.43558 -0.42510 -0.41877 -0.41582 -0.41101 -0.40233 -0.39691 -0.39076 -0.38973 -0.38528 -0.37952 -0.37527 -0.36561 -0.36032 -0.35816 -0.35140 -0.34588 -0.33968 -0.33642 -0.33249 -0.32721 -0.32583 -0.32497 -0.31259 -0.27445 -0.26686 -0.24298 -0.06180 -0.04123 -0.03792 -0.00707 0.00143 0.00333 0.01288 0.01813 0.02330 0.02622 0.02879 0.03609 0.03732 0.03884 0.04171 0.04670 0.05091 0.05649 0.06017 0.06087 0.06238 0.06670 0.06815 0.07425 0.07527 0.07863 0.08204 0.08454 0.08944 0.09448 0.09612 0.09782 0.10009 0.10419 0.10424 0.10744 0.11073 0.11149 0.11980 0.12230 0.12593 0.12835 0.13081 0.13207 0.13931 0.14352 0.14729 0.14867 0.15248 0.15388 0.15504 0.16147 0.16254 0.16511 0.17189 0.17531 0.17716 0.18022 0.18263 0.18665 0.18685 0.18992 0.19216 0.19637 0.20235 0.20355 0.20468 0.21224 0.21324 0.21514 0.22003 0.22115 0.22243 0.22777 0.23129 0.23286 0.23543 0.23834 0.24233 0.24498 0.24791 0.24875 0.25183 0.25525 0.25842 0.26069 0.26377 0.26585 0.26805 0.27069 0.27587 0.28197 0.28265 0.28716 0.28851 0.29201 0.29518 0.29922 0.30436 0.30716 0.30953 0.31120 0.31988 0.32423 0.32680 0.32818 0.32846 0.33179 0.33766 0.34024 0.34733 0.35325 0.35485 0.36013 0.36402 0.36585 0.36706 0.37550 0.38100 0.38218 0.38548 0.39138 0.39900 0.41568 0.42331 0.42446 0.43074 0.43353 0.44217 0.45275 0.45866 0.46771 0.47225 0.47904 0.48215 0.48650 0.49159 0.49490 0.50264 0.50564 0.51056 0.51652 0.52455 0.52970 0.53536 0.55062 0.55415 0.55499 0.56011 0.56983 0.57426 0.57689 0.59403 0.59702 0.60157 0.60647 0.60928 0.61787 0.62229 0.63373 0.63574 0.63693 0.64349 0.64586 0.65615 0.66275 0.66425 0.67330 0.67511 0.68613 0.68915 0.69004 0.69539 0.70488 0.71158 0.71355 0.71573 0.72538 0.73030 0.73704 0.73839 0.74463 0.75756 0.75840 0.76332 0.76855 0.77396 0.78384 0.79086 0.80584 0.81165 0.81288 0.81895 0.82367 0.84641 0.85199 0.85946 0.86964 0.87496 0.88131 0.88650 0.89168 0.90459 0.91405 0.92504 0.93246 0.93624 0.94232 0.95098 0.95897 0.96202 0.96718 0.97396 0.98506 0.98815 0.99304 1.00136 1.00470 1.01112 1.01526 1.02383 1.03702 1.03945 1.04531 1.05204 1.06356 1.07238 1.08281 1.09148 1.09608 1.11315 1.11966 1.13789 1.14422 1.14959 1.15846 1.16565 1.17644 1.18459 1.20631 1.21264 1.23145 1.23587 1.24655 1.24758 1.26326 1.26923 1.27768 1.28158 1.28689 1.29790 1.30547 1.31732 1.32534 1.33713 1.34741 1.36938 1.37777 1.39741 1.41980 1.42555 1.44285 1.45422 1.46398 1.46454 1.47208 1.47835 1.49608 1.50334 1.51718 1.52679 1.53324 1.53943 1.54773 1.55411 1.56100 1.56440 1.57123 1.58623 1.59649 1.59873 1.60481 1.61712 1.62563 1.62810 1.63872 1.64522 1.65322 1.65807 1.66476 1.67101 1.67304 1.68414 1.69253 1.70274 1.71572 1.71795 1.73634 1.74437 1.74956 1.75440 1.76483 1.77142 1.78692 1.79442 1.80525 1.81562 1.83235 1.83537 1.85446 1.86332 1.87253 1.88933 1.89280 1.90756 1.91264 1.91700 1.92773 1.93618 1.94319 1.96055 1.97954 1.98400 1.99615 2.00763 2.01064 2.02484 2.03057 2.04354 2.04960 2.07012 2.08960 2.09760 2.11593 2.12702 2.14651 2.15589 2.16205 2.18720 2.19450 2.20859 2.21300 2.23320 2.24749 2.25700 2.28188 2.28919 2.29652 2.30783 2.31274 2.33381 2.35174 2.36064 2.36408 2.38799 2.39844 2.41016 2.44977 2.46310 2.46845 2.47398 2.48453 2.49452 2.50954 2.51789 2.52264 2.52467 2.53696 2.53933 2.54907 2.55870 2.56841 2.57318 2.58021 2.59723 2.60009 2.61584 2.61856 2.63037 2.64147 2.65058 2.66164 2.67283 2.68186 2.69385 2.70989 2.72536 2.73753 2.74428 2.74717 2.76736 2.77330 2.78416 2.79678 2.80389 2.81671 2.82074 2.82858 2.83301 2.84136 2.85233 2.86847 2.87818 2.89585 2.91514 2.92769 2.93379 2.93817 2.95530 2.96940 2.97243 2.99395 3.00517 3.01141 3.03311 3.05076 3.05426 3.07663 3.08234 3.09254 3.09848 3.11082 3.12289 3.13099 3.18637 3.20535 3.23166 3.23287 3.24231 3.26504 3.27230 3.29022 3.29774 3.36494 3.39203 3.41243 3.47504 3.50886 3.51086 3.55750 3.58109 3.60057 3.70038 3.75458 3.76361 3.79431 3.81116 3.81380 3.81949 3.82172 3.82247 3.85190 3.86334 3.91168 3.94037 3.95247 4.05186 4.09515 4.14963 4.18995 4.25941 4.31198 4.31831 4.33146 4.37988 4.66898 4.83123 5.02263 5.05247 5.05884 5.08963 5.09372 5.12736 5.14918 5.28144 5.37429 5.38025 5.78104 5.79198 8.16126 9.80229 9.85318 17.36679 17.42918 17.53846 23.54356 23.73976 23.84664 23.86981 23.87688 23.88854 23.91920 23.93764 23.97522 23.98046 23.99533 24.01744 24.07105 24.12785 25.88128 26.06081 26.20005 26.30816 26.72056 26.90512 35.51570 49.85496 49.91253 49.91919 49.96818 189.28172 215.79996 215.86077 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.415282 0.355822 1.096856 0.085775 -0.197787 -0.318405 -0.094108 -0.178670 0.053360 -0.660340 -0.132259 -0.721310 -0.433281 -1.304511 0.471081 1.465332 -1.247538 1.163069 -0.337383 -1.437626 -0.003309 -0.640188 0.233746 0.250442 0.164641 0.181996 0.173416 0.171305 0.176363 0.177250 0.318216 0.308849 0.196655 0.203998 0.189750 0.194501 0.158336 0.159593 0.171642 -0.00000 10.2011 5.2303 1.2630 11.5332 -183.9480 -144.6193 -152.9922 7.8017 9.3081 -14.1883 -23.4281 15.9005 7.5276 7.8017 9.3081 -14.1883 208.8279 11.9988 -5.7430 33.7467 80.0226 21.8868 1.6939 22.9435 6.2679 32.7903 -6498.6127 -2874.5803 -1700.2146 69.7330 147.8934 50.2353 -59.1114 -28.4433 -13.7516 -1595.6593 -1274.1314 -779.7999 -24.8142 -7.1436 -17.1428 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-307 APULGAR 2022-11-15T00:00:00.000 0 Wavefunction fenoxasulfone CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2218.2391872 RMSD=4.858e-10 Dipole=-4.3799408,0.310674,-1.1439225 Quadrupole=-13.2550037,18.1407005,-4.8856969,-4.3204737,11.7504746,-2.9964546 PG=C01 [X(C14H17Cl2N1O4S1)] 0 0.5264675358 -1.7559240905 -2.1410701792 0 -2.3523874711 -0.4319644189 3.2744227538 0 2.9039484688 -0.1961773131 0.8197426719 0 1.9598995265 1.999862303 -2.2191127054 0 4.2969581854 -0.4626384841 0.4164920222 0 2.6527020375 0.3745638048 2.158923465 0 -3.5370699087 -0.2998170697 0.611688008 0 2.649613538 1.0544319201 -1.5047725292 0 0.8340105986 2.5771921787 -1.3899274579 0 1.0003786127 1.8641835798 -0.0269773965 0 2.1456791897 0.9545563011 -0.3363065642 0 -0.4538001689 2.2092731691 -2.1040928138 0 1.079599176 4.0722302515 -1.3192825912 0 1.9415400998 -1.7567405411 0.6540437511 0 0.4745050767 -1.480980493 0.5978440585 0 -0.2459388614 -1.3983576298 -0.5971371635 0 -0.2154635537 -1.1909830749 1.7825431926 0 -1.542389067 -0.8083796265 1.763475197 0 -1.5839722407 -1.025578364 -0.632633987 0 -2.2520297096 -0.7034695458 0.5519105292 0 -4.2828934372 -0.1244562242 -0.6226653902 0 -5.6574228526 0.3766138054 -0.2442349214 0 1.2622214365 2.5520489017 0.7792350447 0 0.1055890948 1.3154670188 0.269395095 0 -0.5389145898 1.1268878663 -2.2083656283 0 -1.3079041826 2.5706901283 -1.5255567219 0 -0.483334668 2.6670022539 -3.0954306025 0 1.0692595313 4.5091809105 -2.3203779891 0 0.2896881534 4.5412978515 -0.7268136951 0 2.0419567306 4.2805444303 -0.8466321784 0 2.233749001 -2.3181198279 1.543791307 0 2.340218142 -2.2430878568 -0.233868787 0 0.3109636351 -1.2488513881 2.7266062257 0 -2.0966289076 -0.9722945632 -1.5810144286 0 -4.3356800711 -1.0854738134 -1.1421597306 0 -3.752875128 0.5951024741 -1.2533521322 0 -5.5925807568 1.3328122396 0.2805166681 0 -6.1729854464 -0.344484155 0.3945585737 0 -6.249921441 0.5196938906 -1.1514389852 Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H17Cl2NO4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.1250999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;4;5;6;7;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5265,-1.7559,-2.1411;-2.3524,-.432,3.2744;2.9039,-.1962,.8197;1.9599,1.9999,-2.2191;4.297,-.4626,.4165;2.6527,.3746,2.1589;-3.5371,-.2998,.6117;2.6496,1.0544,-1.5048;.834,2.5772,-1.3899;1.0004,1.8642,-.027;2.1457,.9546,-.3363;-.4538,2.2093,-2.1041;1.0796,4.0722,-1.3193;1.9415,-1.7567,.654;.4745,-1.481,.5978;-.2459,-1.3984,-.5971;-.2155,-1.191,1.7825;-1.5424,-.8084,1.7635;-1.584,-1.0256,-.6326;-2.252,-.7035,.5519;-4.2829,-.1245,-.6227;-5.6574,.3766,-.2442;1.2622,2.552,.7792;.1056,1.3155,.2694;-.5389,1.1269,-2.2084;-1.3079,2.5707,-1.5256;-.4833,2.667,-3.0954;1.0693,4.5092,-2.3204;.2897,4.5413,-.7268;2.042,4.2805,-.8466;2.2337,-2.3181,1.5438;2.3402,-2.2431,-.2339;.311,-1.2489,2.7266;-2.0966,-.9723,-1.581;-4.3357,-1.0855,-1.1422;-3.7529,.5951,-1.2534;-5.5926,1.3328,.2805;-6.173,-.3445,.3946;-6.2499,.5197,-1.1514; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/fenoxasu #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum fenoxasulfone CONF76 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 632 A 610 A 610 976 632 95 95 2457.8384750840 39 39 39 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 -0.0541107264 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.274411 0.000000 4.105075 5.806041 0.000000 4.020790 7.395170 3.866324 0.000000 4.736065 7.237576 1.474479 4.297926 0.000000 5.248790 5.190929 1.477253 4.721099 2.537825 0.000000 5.119596 2.917378 6.445211 6.596865 7.838151 6.415762 0.000000 3.579207 7.076023 2.651807 1.371067 2.950679 3.726245 6.677458 0.000000 4.408480 6.400337 4.105955 1.512774 4.949316 4.555607 5.602677 2.372425 0.000000 4.218905 5.235702 2.930119 2.396778 4.059335 3.118862 5.067468 2.357870 1.547156 0.000000 3.636719 5.932319 1.798780 2.161513 2.683868 2.611443 5.896252 1.276416 2.337421 1.494931 0.000000 4.084738 6.285634 5.060581 2.425496 6.005178 5.584785 4.814307 3.365118 1.517845 2.558932 3.384771 0.000000 5.911740 7.291669 5.111065 2.424733 5.824890 5.314631 6.645079 3.406825 1.516721 2.559648 3.438409 2.537292 0.000000 3.132905 5.201849 1.840936 4.729422 2.697985 2.704232 5.669179 3.614491 4.918070 3.802718 2.893717 5.392053 6.214005 0.000000 2.753170 4.031852 2.757200 4.717829 3.959931 3.259533 4.181874 3.947203 4.533128 3.443409 3.097951 4.666925 5.905901 1.493785 0.000000 1.763007 4.512208 3.657127 4.363992 4.747729 4.375070 3.674179 3.901820 4.195212 3.538724 3.365126 3.915242 5.675022 2.545379 1.397800 0.000000 4.032910 2.714453 3.412822 5.561200 4.770590 3.289221 3.632925 4.904794 5.036379 3.753223 3.829864 5.169573 6.244992 2.499251 1.401309 2.388893 0.000000 4.519235 1.755206 4.586430 6.001104 6.002656 4.376588 2.358814 5.632441 5.201281 4.100486 4.595528 5.024872 6.340234 3.777299 2.424655 2.757054 1.381116 0.000000 2.694947 4.025908 4.789440 4.922320 6.000242 5.263326 2.426862 4.796907 4.404553 3.923826 4.233089 3.729175 5.792560 3.823529 2.441065 1.389445 2.780873 2.406293 0.000000 4.009969 2.737857 5.187792 5.720745 6.554814 5.272669 1.348272 5.598774 4.904806 4.184031 4.783077 4.332673 6.116243 4.325025 2.835600 2.414038 2.428936 1.408007 1.397570 0.000000 5.300679 4.359898 7.330510 6.784824 8.649166 7.489242 1.452802 7.087139 5.836977 5.676486 6.524785 4.722592 6.844982 6.560329 5.095355 4.233259 4.844223 3.697537 2.845399 2.416463 0.000000 6.810742 4.894692 8.646226 8.034842 10.011524 8.650627 2.384546 8.429427 6.949379 6.825422 7.825017 5.821976 7.758916 7.943698 6.462220 5.706069 6.014990 4.729547 4.325505 3.660209 1.511162 0.000000 5.256248 5.309962 3.201508 3.127580 4.292965 2.928894 5.585196 3.063397 2.211168 1.091650 2.139372 3.372804 2.597706 4.363807 4.113238 4.446871 4.147345 4.486318 4.784727 4.795835 6.314848 7.325400 0.000000 3.926949 4.257388 3.227811 3.177977 4.555312 3.308081 3.999409 3.112534 2.208144 1.090676 2.158495 2.597162 3.327512 3.599601 2.839735 2.870417 2.945333 3.075521 3.024693 3.116775 4.704033 5.861533 1.768296 0.000000 3.074113 5.981611 4.772132 2.646936 5.727315 5.461284 4.356274 3.266038 2.158274 2.769744 3.277399 1.090722 3.476363 4.760394 3.962677 3.009777 4.626500 4.530755 2.864993 3.728820 4.254137 5.533520 3.768412 2.567147 0.000000 4.739553 5.757316 5.558389 3.389012 6.662366 5.838216 4.216255 4.238091 2.146214 2.841313 3.994176 1.093078 2.827958 5.834055 4.909363 4.212253 5.127098 4.721316 3.715733 3.990910 4.114558 5.037268 3.452240 2.606799 1.772608 0.000000 4.636031 7.326117 5.916085 2.680000 6.706672 6.534389 5.645356 3.865998 2.156897 3.501618 4.178152 1.092309 2.751750 6.285545 5.635911 4.777549 6.224985 6.067029 4.572955 5.271761 5.323857 6.336117 4.251260 3.673626 1.778180 1.775865 0.000000 6.291130 8.211235 5.947002 2.664615 6.528973 6.298134 7.276108 3.885617 2.157235 3.501491 4.210769 2.766960 1.092348 6.990696 6.689678 6.292719 7.139772 7.195486 6.365664 6.815624 7.279997 8.163133 3.670858 4.223197 3.746822 3.168658 2.530786 0.000000 6.458420 6.908241 5.627598 3.387544 6.511892 5.592226 6.314432 4.281670 2.143296 2.856885 4.057328 2.808560 1.093162 6.655875 6.169012 5.965167 6.277826 6.178762 5.874486 5.966829 6.533652 7.276373 2.677894 3.381170 3.813106 2.659621 3.117835 1.774320 0.000000 6.356983 7.648601 4.853954 2.663071 5.401694 4.966192 7.364234 3.348163 2.157710 2.755997 3.366510 3.478530 1.092211 6.221810 6.143174 6.127532 6.476583 6.749618 6.430248 6.725670 7.710896 8.653554 2.497825 3.713047 4.296599 3.821794 3.746693 1.780545 1.775611 0.000000 4.099888 5.252172 2.340097 5.734057 2.995070 2.793645 6.184231 4.565171 5.876228 4.634671 3.775306 6.405253 7.096889 1.091872 2.165770 3.402703 2.706674 4.072689 4.580664 4.869613 7.209183 8.528143 5.024635 4.399557 5.799519 6.772346 7.331873 7.930944 7.482421 7.020917 0.000000 2.676647 6.132603 2.370175 4.699836 2.724298 3.560225 6.247702 3.547472 5.180756 4.325234 3.205194 5.579229 6.530737 1.088056 2.180238 2.744766 3.421162 4.595912 4.128028 4.906793 6.964580 8.415771 5.018146 4.232039 4.852296 6.176545 6.345863 7.180668 7.104615 6.559132 1.782426 0.000000 4.898759 2.839163 3.386417 6.142741 4.673640 2.905422 4.492316 5.355274 5.644292 4.212897 4.195548 5.989920 6.728590 2.685563 2.147617 3.373390 1.082464 2.134608 3.863305 3.405243 5.795292 6.862191 4.375384 3.557498 5.542597 5.940582 7.061227 7.694283 6.741839 6.807245 2.497897 3.724351 0.000000 2.794347 4.892100 5.601051 5.069153 6.717718 6.193328 2.708328 5.161419 4.606953 4.477957 4.822782 3.618684 5.966922 4.681629 3.408360 2.138831 3.860068 3.394063 1.079389 2.155408 2.533183 4.035565 5.410513 3.675273 2.688236 3.630138 4.259185 6.373075 6.068267 6.727520 5.507071 4.807840 4.942528 0.000000 5.008773 4.885358 7.553286 7.093197 8.794303 7.865516 2.081109 7.314712 6.340521 6.198196 6.842451 5.181666 7.480544 6.563569 5.130489 4.137744 5.053831 4.040046 2.799125 2.712453 1.093716 2.165865 6.946930 5.242316 4.521810 4.762558 5.721618 7.867765 7.295691 8.340008 7.203551 6.836130 6.048582 2.284459 0.000000 4.962675 4.849431 7.016919 5.961698 8.288969 7.261107 2.079862 6.423866 4.998685 5.070304 5.980228 3.770040 5.953786 6.449472 5.060414 4.086943 4.991998 3.994654 2.777776 2.682872 1.093824 2.166416 5.754324 4.210158 3.394759 3.155143 4.286714 6.301709 5.673801 6.879533 7.221533 6.798563 5.979550 2.303746 1.782235 0.000000 7.269603 4.751501 8.649831 7.983299 10.052120 8.510660 2.645804 8.437922 6.755734 6.621482 7.772015 5.732505 7.387947 8.151554 6.695346 6.067631 6.126909 4.815384 4.739704 3.921655 2.157464 1.092650 6.980227 5.698207 5.637063 4.811725 6.267494 7.825221 6.775705 8.261099 8.727921 8.716705 6.892037 4.582630 3.074397 2.506289 0.000000 7.300976 4.785210 9.088097 8.858389 10.470633 9.028996 2.645220 9.132507 7.798627 7.517517 8.451145 6.743442 8.662829 8.240590 6.747005 6.101147 6.175365 4.850933 4.751637 3.940498 2.157685 1.092632 7.988753 6.495506 6.378315 5.987829 7.322650 9.131213 8.178905 9.508771 8.711438 8.744956 6.949671 4.573152 2.507241 3.074958 1.778538 0.000000 7.216457 5.973665 9.391026 8.410231 10.707944 9.499277 3.337631 8.922584 7.380533 7.459150 8.446281 6.112058 8.146813 8.691488 7.230533 6.327241 6.924547 5.693976 4.942480 4.514495 2.136289 1.092953 8.018121 6.560834 5.839638 5.363775 6.453182 8.417413 7.688960 9.110003 9.342918 9.070027 7.823823 4.434005 2.498193 2.500263 1.773064 1.772803 0.000000 C14H17Cl2NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.1250999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;4;5;6;7;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6005,.3407,2.8273;2.9556,-2.1897,-1.6803;-2.6259,-1.4315,-.2725;-2.5712,2.4242,.0091;-4.0123,-1.6208,.1924;-2.2311,-2.011,-1.5728;3.6196,.1468,-.0645;-2.9749,1.1404,.2713;-1.4163,2.4301,-.9679;-1.2314,.9309,-1.3022;-2.264,.3254,-.4066;-.234,3.0279,-.2271;-1.8666,3.259,-2.1556;-1.4851,-2.0651,1.026;-.1089,-1.5112,.8503;.3692,-.4044,1.5574;.7275,-2.0507,-.1361;1.9579,-1.4897,-.4173;1.609,.1652,1.2944;2.4193,-.359,.2835;4.1017,1.347,.5971;5.4306,1.6977,-.031;-1.4472,.7026,-2.3477;-.2265,.573,-1.0749;-.0075,2.4459,.6671;.6447,3.0219,-.8772;-.4483,4.059,.0626;-2.0982,4.2799,-1.8436;-1.064,3.2954,-2.8969;-2.7509,2.8158,-2.6189;-1.5286,-3.1465,.8812;-1.9565,-1.8023,1.9707;.3902,-2.9106,-.7005;1.9328,1.0222,1.8651;4.2055,1.1424,1.6665;3.3672,2.1449,.4547;5.3167,1.8926,-1.1001;6.1526,.8894,.1075;5.8259,2.599,.4444; 0.2923153 0.1694090 0.1461501 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= 610 RedAO= T EigKep= 1.10D-06 NBF= 610 NBsUse= 608 1.00D-06 EigRej= 6.45D-07 NBFU= 608 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= 626 625 625 626 626 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2218.23918715194 -2218.23918715218 -0.000000000236 -2218.23918715 2 2.211841347886e+03 -1.014637755083e+04 3.258502816662e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245911889 LenY= 4245511833 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 4.2578 291.19 0.0128 0.000 95 96 0.69971 -2218.08271478 2 Singlet-A 4.7300 262.12 0.0290 0.000 94 96 0.15774 94 97 0.30125 95 97 -0.27702 95 98 0.53926 3 Singlet-A 4.9192 252.04 0.0108 0.000 94 96 0.65539 94 97 -0.10572 95 97 -0.13212 95 98 -0.19184 4 Singlet-A 5.0602 245.02 0.2188 0.000 93 96 -0.19910 94 96 0.19227 94 98 -0.15290 95 97 0.57350 95 98 0.22458 5 Singlet-A 5.2614 235.65 0.1879 0.000 93 96 0.66440 95 97 0.16129 6 Singlet-A 5.5029 225.31 0.0063 0.000 95 99 0.65516 95 100 -0.20658 7 Singlet-A 5.6541 219.28 0.0235 0.000 93 97 0.67924 94 97 0.16356 8 Singlet-A 5.7463 215.76 0.3789 0.000 91 96 -0.10540 93 97 -0.15770 93 98 -0.15112 94 97 0.55344 95 98 -0.29170 9 Singlet-A 5.7890 214.17 0.0614 0.000 91 96 -0.26353 92 96 0.14154 93 98 0.56594 94 98 0.25195 10 Singlet-A 5.8015 213.71 0.0548 0.000 88 96 -0.12361 90 96 0.13581 91 96 0.50258 92 96 -0.27194 93 98 0.25756 94 97 0.14906 94 98 0.10810 PT46761.500S 2022-11-15T03:13:25.000 -101.56772 -101.56511 -89.07383 -19.18969 -19.17208 -19.14303 -19.14114 -14.40505 -10.26743 -10.25808 -10.25484 -10.24997 -10.24889 -10.22971 -10.22739 -10.21560 -10.20394 -10.19808 -10.19670 -10.16151 -10.16076 -10.16023 -9.48268 -9.47964 -8.13838 -7.24718 -7.24429 -7.23752 -7.23713 -7.23454 -7.23401 -6.10111 -6.10024 -6.09898 -1.13605 -1.12662 -1.08736 -1.02895 -0.92095 -0.89724 -0.88869 -0.84311 -0.83203 -0.81821 -0.77850 -0.75435 -0.72765 -0.72260 -0.69936 -0.68759 -0.65928 -0.61821 -0.61530 -0.60524 -0.56696 -0.54750 -0.53263 -0.52293 -0.51675 -0.50450 -0.49231 -0.48925 -0.48347 -0.48078 -0.46807 -0.45309 -0.44940 -0.44277 -0.43558 -0.42510 -0.41877 -0.41582 -0.41101 -0.40233 -0.39691 -0.39076 -0.38973 -0.38528 -0.37952 -0.37527 -0.36561 -0.36032 -0.35816 -0.35140 -0.34588 -0.33968 -0.33642 -0.33249 -0.32721 -0.32583 -0.32497 -0.31259 -0.27445 -0.26686 -0.24298 -0.06180 -0.04123 -0.03792 -0.00707 0.00143 0.00333 0.01288 0.01813 0.02330 0.02622 0.02879 0.03609 0.03732 0.03884 0.04171 0.04670 0.05091 0.05649 0.06017 0.06087 0.06238 0.06670 0.06815 0.07425 0.07527 0.07863 0.08204 0.08454 0.08944 0.09448 0.09612 0.09782 0.10009 0.10419 0.10424 0.10744 0.11073 0.11149 0.11980 0.12230 0.12593 0.12835 0.13081 0.13207 0.13931 0.14352 0.14729 0.14867 0.15248 0.15388 0.15504 0.16147 0.16254 0.16511 0.17189 0.17531 0.17716 0.18022 0.18263 0.18665 0.18685 0.18992 0.19216 0.19637 0.20235 0.20355 0.20468 0.21224 0.21324 0.21514 0.22003 0.22115 0.22243 0.22777 0.23129 0.23286 0.23543 0.23834 0.24233 0.24498 0.24791 0.24875 0.25183 0.25525 0.25842 0.26069 0.26377 0.26585 0.26805 0.27069 0.27587 0.28197 0.28265 0.28716 0.28851 0.29201 0.29518 0.29922 0.30436 0.30716 0.30953 0.31120 0.31988 0.32423 0.32680 0.32818 0.32846 0.33179 0.33766 0.34024 0.34733 0.35325 0.35485 0.36013 0.36402 0.36585 0.36706 0.37550 0.38100 0.38218 0.38548 0.39138 0.39900 0.41568 0.42331 0.42446 0.43074 0.43353 0.44217 0.45275 0.45866 0.46771 0.47225 0.47904 0.48215 0.48650 0.49159 0.49490 0.50264 0.50564 0.51056 0.51652 0.52455 0.52970 0.53536 0.55062 0.55415 0.55499 0.56011 0.56983 0.57426 0.57689 0.59403 0.59702 0.60157 0.60647 0.60928 0.61787 0.62229 0.63373 0.63574 0.63693 0.64349 0.64586 0.65615 0.66275 0.66425 0.67330 0.67511 0.68613 0.68915 0.69004 0.69539 0.70488 0.71158 0.71355 0.71573 0.72538 0.73030 0.73704 0.73839 0.74463 0.75756 0.75840 0.76332 0.76855 0.77396 0.78384 0.79086 0.80584 0.81165 0.81288 0.81895 0.82367 0.84641 0.85199 0.85946 0.86964 0.87496 0.88131 0.88650 0.89168 0.90459 0.91405 0.92504 0.93246 0.93624 0.94232 0.95098 0.95897 0.96202 0.96718 0.97396 0.98506 0.98815 0.99304 1.00136 1.00470 1.01112 1.01526 1.02383 1.03702 1.03945 1.04531 1.05204 1.06356 1.07238 1.08281 1.09148 1.09608 1.11315 1.11966 1.13789 1.14422 1.14959 1.15846 1.16565 1.17644 1.18459 1.20631 1.21264 1.23145 1.23587 1.24655 1.24758 1.26326 1.26923 1.27768 1.28158 1.28689 1.29790 1.30547 1.31732 1.32534 1.33713 1.34741 1.36938 1.37777 1.39741 1.41980 1.42555 1.44285 1.45422 1.46398 1.46454 1.47208 1.47835 1.49608 1.50334 1.51718 1.52679 1.53324 1.53943 1.54773 1.55411 1.56100 1.56440 1.57123 1.58623 1.59649 1.59873 1.60481 1.61712 1.62563 1.62810 1.63872 1.64522 1.65322 1.65807 1.66476 1.67101 1.67304 1.68414 1.69253 1.70274 1.71572 1.71795 1.73634 1.74437 1.74956 1.75440 1.76483 1.77142 1.78692 1.79442 1.80525 1.81562 1.83235 1.83537 1.85446 1.86332 1.87253 1.88933 1.89280 1.90756 1.91264 1.91700 1.92773 1.93618 1.94319 1.96055 1.97954 1.98400 1.99615 2.00763 2.01064 2.02484 2.03057 2.04354 2.04960 2.07012 2.08960 2.09760 2.11593 2.12702 2.14651 2.15589 2.16205 2.18720 2.19450 2.20859 2.21300 2.23320 2.24749 2.25700 2.28188 2.28919 2.29652 2.30783 2.31274 2.33381 2.35174 2.36064 2.36408 2.38799 2.39844 2.41016 2.44977 2.46310 2.46845 2.47398 2.48453 2.49452 2.50954 2.51789 2.52264 2.52467 2.53696 2.53933 2.54907 2.55870 2.56841 2.57318 2.58021 2.59723 2.60009 2.61584 2.61856 2.63037 2.64147 2.65058 2.66164 2.67283 2.68186 2.69385 2.70989 2.72536 2.73753 2.74428 2.74717 2.76736 2.77330 2.78416 2.79678 2.80389 2.81671 2.82074 2.82858 2.83301 2.84136 2.85233 2.86847 2.87818 2.89585 2.91514 2.92769 2.93379 2.93817 2.95530 2.96940 2.97243 2.99395 3.00517 3.01141 3.03311 3.05076 3.05426 3.07663 3.08234 3.09254 3.09848 3.11082 3.12289 3.13099 3.18637 3.20535 3.23166 3.23287 3.24231 3.26504 3.27230 3.29022 3.29774 3.36494 3.39203 3.41243 3.47504 3.50886 3.51086 3.55750 3.58109 3.60057 3.70038 3.75458 3.76361 3.79431 3.81116 3.81380 3.81949 3.82172 3.82247 3.85190 3.86334 3.91168 3.94037 3.95247 4.05186 4.09515 4.14963 4.18995 4.25941 4.31198 4.31831 4.33146 4.37988 4.66898 4.83123 5.02263 5.05247 5.05884 5.08963 5.09372 5.12736 5.14918 5.28144 5.37429 5.38025 5.78104 5.79198 8.16126 9.80229 9.85318 17.36679 17.42918 17.53846 23.54356 23.73976 23.84664 23.86981 23.87688 23.88854 23.91920 23.93764 23.97522 23.98046 23.99533 24.01744 24.07105 24.12785 25.88128 26.06081 26.20005 26.30816 26.72056 26.90512 35.51570 49.85496 49.91253 49.91919 49.96818 189.28172 215.79996 215.86077 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.415282 0.355822 1.096856 0.085775 -0.197787 -0.318405 -0.094108 -0.178670 0.053360 -0.660340 -0.132259 -0.721310 -0.433281 -1.304511 0.471081 1.465332 -1.247538 1.163069 -0.337383 -1.437626 -0.003309 -0.640188 0.233746 0.250442 0.164641 0.181996 0.173416 0.171305 0.176363 0.177250 0.318216 0.308849 0.196655 0.203998 0.189750 0.194501 0.158336 0.159593 0.171642 -0.00000 10.2011 5.2303 1.2630 11.5332 -183.9480 -144.6193 -152.9922 7.8017 9.3081 -14.1883 -23.4281 15.9005 7.5276 7.8017 9.3081 -14.1883 208.8279 11.9988 -5.7430 33.7467 80.0226 21.8868 1.6939 22.9435 6.2679 32.7903 -6498.6127 -2874.5803 -1700.2146 69.7330 147.8934 50.2353 -59.1114 -28.4433 -13.7516 -1595.6593 -1274.1314 -779.7999 -24.8142 -7.1436 -17.1428 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-307 APULGAR 2022-11-15T00:00:00.000 0 Electronic spectrum fenoxasulfone CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2218.2391872 RMSD=5.879e-10 PG=C01 [X(C14H17Cl2N1O4S1)] 0 0.5264675358 -1.7559240905 -2.1410701792 0 -2.3523874711 -0.4319644189 3.2744227538 0 2.9039484688 -0.1961773131 0.8197426719 0 1.9598995265 1.999862303 -2.2191127054 0 4.2969581854 -0.4626384841 0.4164920222 0 2.6527020375 0.3745638048 2.158923465 0 -3.5370699087 -0.2998170697 0.611688008 0 2.649613538 1.0544319201 -1.5047725292 0 0.8340105986 2.5771921787 -1.3899274579 0 1.0003786127 1.8641835798 -0.0269773965 0 2.1456791897 0.9545563011 -0.3363065642 0 -0.4538001689 2.2092731691 -2.1040928138 0 1.079599176 4.0722302515 -1.3192825912 0 1.9415400998 -1.7567405411 0.6540437511 0 0.4745050767 -1.480980493 0.5978440585 0 -0.2459388614 -1.3983576298 -0.5971371635 0 -0.2154635537 -1.1909830749 1.7825431926 0 -1.542389067 -0.8083796265 1.763475197 0 -1.5839722407 -1.025578364 -0.632633987 0 -2.2520297096 -0.7034695458 0.5519105292 0 -4.2828934372 -0.1244562242 -0.6226653902 0 -5.6574228526 0.3766138054 -0.2442349214 0 1.2622214365 2.5520489017 0.7792350447 0 0.1055890948 1.3154670188 0.269395095 0 -0.5389145898 1.1268878663 -2.2083656283 0 -1.3079041826 2.5706901283 -1.5255567219 0 -0.483334668 2.6670022539 -3.0954306025 0 1.0692595313 4.5091809105 -2.3203779891 0 0.2896881534 4.5412978515 -0.7268136951 0 2.0419567306 4.2805444303 -0.8466321784 0 2.233749001 -2.3181198279 1.543791307 0 2.340218142 -2.2430878568 -0.233868787 0 0.3109636351 -1.2488513881 2.7266062257 0 -2.0966289076 -0.9722945632 -1.5810144286 0 -4.3356800711 -1.0854738134 -1.1421597306 0 -3.752875128 0.5951024741 -1.2533521322 0 -5.5925807568 1.3328122396 0.2805166681 0 -6.1729854464 -0.344484155 0.3945585737 0 -6.249921441 0.5196938906 -1.1514389852 Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H17Cl2NO4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.1250999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;4;5;6;7;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5265,-1.7559,-2.1411;-2.3524,-.432,3.2744;2.9039,-.1962,.8197;1.9599,1.9999,-2.2191;4.297,-.4626,.4165;2.6527,.3746,2.1589;-3.5371,-.2998,.6117;2.6496,1.0544,-1.5048;.834,2.5772,-1.3899;1.0004,1.8642,-.027;2.1457,.9546,-.3363;-.4538,2.2093,-2.1041;1.0796,4.0722,-1.3193;1.9415,-1.7567,.654;.4745,-1.481,.5978;-.2459,-1.3984,-.5971;-.2155,-1.191,1.7825;-1.5424,-.8084,1.7635;-1.584,-1.0256,-.6326;-2.252,-.7035,.5519;-4.2829,-.1245,-.6227;-5.6574,.3766,-.2442;1.2622,2.552,.7792;.1056,1.3155,.2694;-.5389,1.1269,-2.2084;-1.3079,2.5707,-1.5256;-.4833,2.667,-3.0954;1.0693,4.5092,-2.3204;.2897,4.5413,-.7268;2.042,4.2805,-.8466;2.2337,-2.3181,1.5438;2.3402,-2.2431,-.2339;.311,-1.2489,2.7266;-2.0966,-.9723,-1.581;-4.3357,-1.0855,-1.1422;-3.7529,.5951,-1.2534;-5.5926,1.3328,.2805;-6.173,-.3445,.3946;-6.2499,.5197,-1.1514; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/fenoxasu #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point fenoxasulfone CONF76 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1167 A 1035 A 1035 1511 1167 95 95 2457.8384750840 39 39 39 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 -0.0541107264 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.274411 0.000000 4.105075 5.806041 0.000000 4.020790 7.395170 3.866324 0.000000 4.736065 7.237576 1.474479 4.297926 0.000000 5.248790 5.190929 1.477253 4.721099 2.537825 0.000000 5.119596 2.917378 6.445211 6.596865 7.838151 6.415762 0.000000 3.579207 7.076023 2.651807 1.371067 2.950679 3.726245 6.677458 0.000000 4.408480 6.400337 4.105955 1.512774 4.949316 4.555607 5.602677 2.372425 0.000000 4.218905 5.235702 2.930119 2.396778 4.059335 3.118862 5.067468 2.357870 1.547156 0.000000 3.636719 5.932319 1.798780 2.161513 2.683868 2.611443 5.896252 1.276416 2.337421 1.494931 0.000000 4.084738 6.285634 5.060581 2.425496 6.005178 5.584785 4.814307 3.365118 1.517845 2.558932 3.384771 0.000000 5.911740 7.291669 5.111065 2.424733 5.824890 5.314631 6.645079 3.406825 1.516721 2.559648 3.438409 2.537292 0.000000 3.132905 5.201849 1.840936 4.729422 2.697985 2.704232 5.669179 3.614491 4.918070 3.802718 2.893717 5.392053 6.214005 0.000000 2.753170 4.031852 2.757200 4.717829 3.959931 3.259533 4.181874 3.947203 4.533128 3.443409 3.097951 4.666925 5.905901 1.493785 0.000000 1.763007 4.512208 3.657127 4.363992 4.747729 4.375070 3.674179 3.901820 4.195212 3.538724 3.365126 3.915242 5.675022 2.545379 1.397800 0.000000 4.032910 2.714453 3.412822 5.561200 4.770590 3.289221 3.632925 4.904794 5.036379 3.753223 3.829864 5.169573 6.244992 2.499251 1.401309 2.388893 0.000000 4.519235 1.755206 4.586430 6.001104 6.002656 4.376588 2.358814 5.632441 5.201281 4.100486 4.595528 5.024872 6.340234 3.777299 2.424655 2.757054 1.381116 0.000000 2.694947 4.025908 4.789440 4.922320 6.000242 5.263326 2.426862 4.796907 4.404553 3.923826 4.233089 3.729175 5.792560 3.823529 2.441065 1.389445 2.780873 2.406293 0.000000 4.009969 2.737857 5.187792 5.720745 6.554814 5.272669 1.348272 5.598774 4.904806 4.184031 4.783077 4.332673 6.116243 4.325025 2.835600 2.414038 2.428936 1.408007 1.397570 0.000000 5.300679 4.359898 7.330510 6.784824 8.649166 7.489242 1.452802 7.087139 5.836977 5.676486 6.524785 4.722592 6.844982 6.560329 5.095355 4.233259 4.844223 3.697537 2.845399 2.416463 0.000000 6.810742 4.894692 8.646226 8.034842 10.011524 8.650627 2.384546 8.429427 6.949379 6.825422 7.825017 5.821976 7.758916 7.943698 6.462220 5.706069 6.014990 4.729547 4.325505 3.660209 1.511162 0.000000 5.256248 5.309962 3.201508 3.127580 4.292965 2.928894 5.585196 3.063397 2.211168 1.091650 2.139372 3.372804 2.597706 4.363807 4.113238 4.446871 4.147345 4.486318 4.784727 4.795835 6.314848 7.325400 0.000000 3.926949 4.257388 3.227811 3.177977 4.555312 3.308081 3.999409 3.112534 2.208144 1.090676 2.158495 2.597162 3.327512 3.599601 2.839735 2.870417 2.945333 3.075521 3.024693 3.116775 4.704033 5.861533 1.768296 0.000000 3.074113 5.981611 4.772132 2.646936 5.727315 5.461284 4.356274 3.266038 2.158274 2.769744 3.277399 1.090722 3.476363 4.760394 3.962677 3.009777 4.626500 4.530755 2.864993 3.728820 4.254137 5.533520 3.768412 2.567147 0.000000 4.739553 5.757316 5.558389 3.389012 6.662366 5.838216 4.216255 4.238091 2.146214 2.841313 3.994176 1.093078 2.827958 5.834055 4.909363 4.212253 5.127098 4.721316 3.715733 3.990910 4.114558 5.037268 3.452240 2.606799 1.772608 0.000000 4.636031 7.326117 5.916085 2.680000 6.706672 6.534389 5.645356 3.865998 2.156897 3.501618 4.178152 1.092309 2.751750 6.285545 5.635911 4.777549 6.224985 6.067029 4.572955 5.271761 5.323857 6.336117 4.251260 3.673626 1.778180 1.775865 0.000000 6.291130 8.211235 5.947002 2.664615 6.528973 6.298134 7.276108 3.885617 2.157235 3.501491 4.210769 2.766960 1.092348 6.990696 6.689678 6.292719 7.139772 7.195486 6.365664 6.815624 7.279997 8.163133 3.670858 4.223197 3.746822 3.168658 2.530786 0.000000 6.458420 6.908241 5.627598 3.387544 6.511892 5.592226 6.314432 4.281670 2.143296 2.856885 4.057328 2.808560 1.093162 6.655875 6.169012 5.965167 6.277826 6.178762 5.874486 5.966829 6.533652 7.276373 2.677894 3.381170 3.813106 2.659621 3.117835 1.774320 0.000000 6.356983 7.648601 4.853954 2.663071 5.401694 4.966192 7.364234 3.348163 2.157710 2.755997 3.366510 3.478530 1.092211 6.221810 6.143174 6.127532 6.476583 6.749618 6.430248 6.725670 7.710896 8.653554 2.497825 3.713047 4.296599 3.821794 3.746693 1.780545 1.775611 0.000000 4.099888 5.252172 2.340097 5.734057 2.995070 2.793645 6.184231 4.565171 5.876228 4.634671 3.775306 6.405253 7.096889 1.091872 2.165770 3.402703 2.706674 4.072689 4.580664 4.869613 7.209183 8.528143 5.024635 4.399557 5.799519 6.772346 7.331873 7.930944 7.482421 7.020917 0.000000 2.676647 6.132603 2.370175 4.699836 2.724298 3.560225 6.247702 3.547472 5.180756 4.325234 3.205194 5.579229 6.530737 1.088056 2.180238 2.744766 3.421162 4.595912 4.128028 4.906793 6.964580 8.415771 5.018146 4.232039 4.852296 6.176545 6.345863 7.180668 7.104615 6.559132 1.782426 0.000000 4.898759 2.839163 3.386417 6.142741 4.673640 2.905422 4.492316 5.355274 5.644292 4.212897 4.195548 5.989920 6.728590 2.685563 2.147617 3.373390 1.082464 2.134608 3.863305 3.405243 5.795292 6.862191 4.375384 3.557498 5.542597 5.940582 7.061227 7.694283 6.741839 6.807245 2.497897 3.724351 0.000000 2.794347 4.892100 5.601051 5.069153 6.717718 6.193328 2.708328 5.161419 4.606953 4.477957 4.822782 3.618684 5.966922 4.681629 3.408360 2.138831 3.860068 3.394063 1.079389 2.155408 2.533183 4.035565 5.410513 3.675273 2.688236 3.630138 4.259185 6.373075 6.068267 6.727520 5.507071 4.807840 4.942528 0.000000 5.008773 4.885358 7.553286 7.093197 8.794303 7.865516 2.081109 7.314712 6.340521 6.198196 6.842451 5.181666 7.480544 6.563569 5.130489 4.137744 5.053831 4.040046 2.799125 2.712453 1.093716 2.165865 6.946930 5.242316 4.521810 4.762558 5.721618 7.867765 7.295691 8.340008 7.203551 6.836130 6.048582 2.284459 0.000000 4.962675 4.849431 7.016919 5.961698 8.288969 7.261107 2.079862 6.423866 4.998685 5.070304 5.980228 3.770040 5.953786 6.449472 5.060414 4.086943 4.991998 3.994654 2.777776 2.682872 1.093824 2.166416 5.754324 4.210158 3.394759 3.155143 4.286714 6.301709 5.673801 6.879533 7.221533 6.798563 5.979550 2.303746 1.782235 0.000000 7.269603 4.751501 8.649831 7.983299 10.052120 8.510660 2.645804 8.437922 6.755734 6.621482 7.772015 5.732505 7.387947 8.151554 6.695346 6.067631 6.126909 4.815384 4.739704 3.921655 2.157464 1.092650 6.980227 5.698207 5.637063 4.811725 6.267494 7.825221 6.775705 8.261099 8.727921 8.716705 6.892037 4.582630 3.074397 2.506289 0.000000 7.300976 4.785210 9.088097 8.858389 10.470633 9.028996 2.645220 9.132507 7.798627 7.517517 8.451145 6.743442 8.662829 8.240590 6.747005 6.101147 6.175365 4.850933 4.751637 3.940498 2.157685 1.092632 7.988753 6.495506 6.378315 5.987829 7.322650 9.131213 8.178905 9.508771 8.711438 8.744956 6.949671 4.573152 2.507241 3.074958 1.778538 0.000000 7.216457 5.973665 9.391026 8.410231 10.707944 9.499277 3.337631 8.922584 7.380533 7.459150 8.446281 6.112058 8.146813 8.691488 7.230533 6.327241 6.924547 5.693976 4.942480 4.514495 2.136289 1.092953 8.018121 6.560834 5.839638 5.363775 6.453182 8.417413 7.688960 9.110003 9.342918 9.070027 7.823823 4.434005 2.498193 2.500263 1.773064 1.772803 0.000000 C14H17Cl2NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.1250999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;4;5;6;7;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6005,.3407,2.8273;2.9556,-2.1897,-1.6803;-2.6259,-1.4315,-.2725;-2.5712,2.4242,.0091;-4.0123,-1.6208,.1924;-2.2311,-2.011,-1.5728;3.6196,.1468,-.0645;-2.9749,1.1404,.2713;-1.4163,2.4301,-.9679;-1.2314,.9309,-1.3022;-2.264,.3254,-.4066;-.234,3.0279,-.2271;-1.8666,3.259,-2.1556;-1.4851,-2.0651,1.026;-.1089,-1.5112,.8503;.3692,-.4044,1.5574;.7275,-2.0507,-.1361;1.9579,-1.4897,-.4173;1.609,.1652,1.2944;2.4193,-.359,.2835;4.1017,1.347,.5971;5.4306,1.6977,-.031;-1.4472,.7026,-2.3477;-.2265,.573,-1.0749;-.0075,2.4459,.6671;.6447,3.0219,-.8772;-.4483,4.059,.0626;-2.0982,4.2799,-1.8436;-1.064,3.2954,-2.8969;-2.7509,2.8158,-2.6189;-1.5286,-3.1465,.8812;-1.9565,-1.8023,1.9707;.3902,-2.9106,-.7005;1.9328,1.0222,1.8651;4.2055,1.1424,1.6665;3.3672,2.1449,.4547;5.3167,1.8926,-1.1001;6.1526,.8894,.1075;5.8259,2.599,.4444; 0.2923153 0.1694090 0.1461501 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= 1035 RedAO= T EigKep= 1.10D-06 NBF= 1035 NBsUse= 1031 1.00D-06 EigRej= 7.38D-07 NBFU= 1031 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= 1146 1145 1145 1146 1146 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2218.24365654027 -2218.35270997898 -0.109053438709 -2218.34963432237 0.003075656611 -2218.35501763250 -0.005383310135 -2218.35515700530 -0.000139372795 -2218.35517660191 -0.000019596612 -2218.35518066321 -0.000004061297 -2218.35518087832 -0.000000215113 -2218.35518089707 -0.000000018751 -2218.35518089883 -0.000000001759 -2218.35518089925 -0.000000000422 -2218.35518089920 0.000000000055 -2218.35518089952 -0.000000000327 -2218.35518090 13 2.211401277310e+03 -1.014694049893e+04 3.259389841586e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243970401 LenY= 4242607345 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. PT46558.900S 2022-11-15T03:45:50.000 -101.56501 -101.56274 -89.05581 -19.18837 -19.17102 -19.14134 -19.13928 -14.40242 -10.26401 -10.25464 -10.24997 -10.24757 -10.24585 -10.22526 -10.22482 -10.21241 -10.20092 -10.19516 -10.19366 -10.15983 -10.15898 -10.15875 -9.48008 -9.47741 -8.11459 -7.24385 -7.24132 -7.23534 -7.23490 -7.23270 -7.23218 -6.07733 -6.07695 -6.07628 -1.12678 -1.11601 -1.08353 -1.01856 -0.91683 -0.89193 -0.88476 -0.83930 -0.82900 -0.81404 -0.77554 -0.75075 -0.72366 -0.72007 -0.69826 -0.68160 -0.65624 -0.61480 -0.61233 -0.60194 -0.56208 -0.54503 -0.52906 -0.51862 -0.51108 -0.50100 -0.49112 -0.48579 -0.47985 -0.47671 -0.46523 -0.45069 -0.44685 -0.44004 -0.43403 -0.42360 -0.41636 -0.41434 -0.40899 -0.40063 -0.39520 -0.38952 -0.38840 -0.38344 -0.37874 -0.37454 -0.36434 -0.35908 -0.35712 -0.34990 -0.34486 -0.33886 -0.33551 -0.33085 -0.32617 -0.32465 -0.32277 -0.31140 -0.27251 -0.26539 -0.24132 -0.06132 -0.03964 -0.03809 -0.00752 0.00051 0.00275 0.01226 0.01696 0.02260 0.02434 0.03045 0.03487 0.03654 0.03838 0.04209 0.04504 0.04946 0.05508 0.05843 0.06006 0.06192 0.06524 0.06693 0.07212 0.07343 0.07830 0.08051 0.08333 0.08804 0.09251 0.09371 0.09681 0.09864 0.10162 0.10280 0.10616 0.10866 0.10980 0.11592 0.11906 0.12361 0.12459 0.12774 0.12955 0.13564 0.13982 0.14394 0.14476 0.14855 0.15038 0.15124 0.15796 0.15948 0.16160 0.16919 0.17026 0.17204 0.17569 0.17700 0.18104 0.18369 0.18493 0.18570 0.19087 0.19712 0.19903 0.19940 0.20621 0.20856 0.20881 0.21020 0.21375 0.21628 0.22119 0.22371 0.22658 0.22795 0.22962 0.23198 0.23557 0.23954 0.23998 0.24106 0.24425 0.24968 0.25009 0.25428 0.25595 0.25953 0.26104 0.26649 0.26811 0.27213 0.27431 0.27608 0.27957 0.27981 0.28605 0.28885 0.29325 0.29350 0.29807 0.30374 0.30658 0.30838 0.30933 0.31350 0.31538 0.31725 0.32214 0.32710 0.33117 0.33353 0.33642 0.33815 0.34022 0.34317 0.35183 0.35292 0.35653 0.35765 0.36164 0.36446 0.36591 0.37098 0.37165 0.37317 0.37823 0.38898 0.39162 0.39422 0.39658 0.40007 0.40323 0.40922 0.41400 0.41536 0.41977 0.42397 0.43017 0.43432 0.43652 0.43887 0.43996 0.44420 0.44839 0.45022 0.45626 0.46069 0.46336 0.46991 0.47038 0.47787 0.48178 0.48510 0.48707 0.49343 0.49476 0.49860 0.50254 0.50801 0.51510 0.51924 0.52532 0.52987 0.53027 0.53280 0.54268 0.54451 0.55069 0.55531 0.55884 0.56207 0.56785 0.57056 0.57233 0.57376 0.57896 0.58441 0.58590 0.58887 0.59471 0.59805 0.60064 0.60542 0.60952 0.61398 0.61630 0.61982 0.62244 0.62931 0.63231 0.63492 0.64047 0.64241 0.65072 0.65233 0.65409 0.66520 0.66654 0.67253 0.67649 0.68096 0.68710 0.68880 0.69553 0.69965 0.70444 0.70484 0.71157 0.71479 0.71775 0.72235 0.72995 0.73753 0.74069 0.74564 0.75339 0.75385 0.75706 0.76116 0.76416 0.77386 0.77747 0.78347 0.78771 0.79409 0.80244 0.80598 0.80792 0.81595 0.81999 0.82310 0.82354 0.83926 0.84295 0.84820 0.85488 0.86146 0.86479 0.86990 0.87896 0.88481 0.89127 0.89270 0.89623 0.89708 0.90400 0.91198 0.91539 0.92226 0.92640 0.93339 0.94407 0.94564 0.95500 0.96383 0.96839 0.97363 0.97895 0.98721 0.98935 0.99533 0.99784 1.00119 1.00899 1.01990 1.02386 1.03132 1.03411 1.03776 1.04513 1.04756 1.04987 1.05440 1.06179 1.06392 1.07238 1.07723 1.07969 1.08544 1.08978 1.09234 1.09736 1.10343 1.10912 1.11579 1.12098 1.12616 1.12939 1.12973 1.13132 1.13602 1.13842 1.13979 1.14983 1.15235 1.15954 1.16260 1.16722 1.17440 1.17594 1.17744 1.18116 1.18716 1.19252 1.19657 1.19982 1.20541 1.21189 1.21492 1.21755 1.22261 1.22623 1.23368 1.23739 1.24394 1.24796 1.25086 1.25638 1.25928 1.26659 1.27056 1.27867 1.28137 1.28144 1.28935 1.29416 1.30228 1.30739 1.31051 1.31627 1.31808 1.32319 1.33147 1.33464 1.34271 1.34732 1.34906 1.35609 1.35861 1.36529 1.36759 1.37079 1.37563 1.38125 1.38778 1.39484 1.40065 1.40415 1.40768 1.41677 1.41843 1.42203 1.42743 1.43789 1.44170 1.44622 1.45466 1.46252 1.46926 1.47168 1.47767 1.48532 1.49119 1.49317 1.50148 1.50961 1.51442 1.52075 1.52436 1.52916 1.53378 1.54294 1.54820 1.55220 1.55869 1.56488 1.56750 1.57952 1.58092 1.58725 1.59820 1.60468 1.61267 1.61906 1.63277 1.63699 1.63937 1.64960 1.65960 1.66855 1.67084 1.67407 1.68262 1.68445 1.68897 1.70535 1.71203 1.72463 1.73172 1.73672 1.74044 1.74759 1.75867 1.76514 1.77615 1.77876 1.79006 1.79222 1.80097 1.81027 1.82227 1.82900 1.84586 1.84904 1.85393 1.86117 1.86837 1.87337 1.88299 1.90088 1.91612 1.91866 1.93779 1.94241 1.96027 1.96640 1.97026 1.97374 1.97853 2.00514 2.01399 2.01659 2.02153 2.02810 2.03860 2.04510 2.04839 2.05832 2.07186 2.08189 2.08421 2.09522 2.09572 2.10599 2.11370 2.11981 2.12584 2.13217 2.14248 2.14424 2.15098 2.15855 2.16375 2.17931 2.18117 2.18582 2.19562 2.19746 2.21449 2.21759 2.22510 2.22764 2.23160 2.24405 2.25125 2.26262 2.27576 2.28279 2.28616 2.29794 2.30505 2.30776 2.30997 2.32792 2.33645 2.34458 2.35546 2.35842 2.37640 2.38316 2.38849 2.39962 2.40942 2.41849 2.42851 2.43888 2.44822 2.45724 2.46684 2.47771 2.48964 2.51127 2.51519 2.52074 2.53879 2.56003 2.58869 2.59491 2.61374 2.63249 2.64743 2.65565 2.66701 2.68307 2.68873 2.70480 2.70908 2.72573 2.74964 2.76902 2.78964 2.80931 2.81518 2.82062 2.83191 2.84692 2.85095 2.85927 2.86591 2.87023 2.87353 2.87778 2.89611 2.90041 2.90197 2.91419 2.92023 2.93364 2.93711 2.94083 2.94926 2.95131 2.96085 2.96325 2.97036 2.98575 2.99373 3.00041 3.01056 3.02209 3.02937 3.03268 3.04668 3.05810 3.06848 3.08111 3.08805 3.10076 3.10197 3.11194 3.11461 3.11996 3.13614 3.13973 3.14680 3.15491 3.16393 3.17640 3.18491 3.19084 3.19784 3.21037 3.21677 3.21784 3.23262 3.24601 3.25475 3.25897 3.26894 3.27533 3.27811 3.28691 3.29813 3.30463 3.31378 3.33103 3.33337 3.34129 3.34709 3.35684 3.36410 3.36650 3.38131 3.39591 3.40180 3.41177 3.41721 3.42448 3.43267 3.43960 3.45289 3.45315 3.46864 3.47139 3.47582 3.49128 3.49487 3.49903 3.50833 3.51408 3.52487 3.53891 3.54343 3.54586 3.55701 3.55776 3.57457 3.57698 3.58657 3.60063 3.60783 3.61082 3.61950 3.62985 3.64522 3.65103 3.66235 3.67385 3.68499 3.69488 3.69836 3.69958 3.71129 3.72352 3.72970 3.73194 3.75894 3.76145 3.77170 3.77468 3.79227 3.80632 3.81676 3.83479 3.83833 3.84853 3.85673 3.87538 3.88597 3.89902 3.91566 3.94053 3.95313 3.95847 3.96540 3.98748 4.00563 4.01795 4.02980 4.04486 4.04710 4.07127 4.07627 4.08038 4.09572 4.10261 4.12903 4.14638 4.16014 4.18531 4.19972 4.20685 4.24512 4.25304 4.25960 4.27670 4.28068 4.29187 4.29778 4.31172 4.31291 4.32573 4.33698 4.34133 4.34761 4.35550 4.35950 4.36607 4.37394 4.38479 4.39064 4.39405 4.40655 4.40973 4.41925 4.42968 4.44004 4.44970 4.48252 4.48560 4.50120 4.51497 4.52604 4.53152 4.53506 4.54664 4.54810 4.55814 4.57700 4.59186 4.59838 4.60229 4.60354 4.62344 4.63165 4.64338 4.66310 4.66887 4.67745 4.68570 4.69186 4.69303 4.71933 4.75307 4.76667 4.78442 4.79794 4.80427 4.81570 4.83850 4.85381 4.88494 4.92779 4.94315 4.95660 4.98235 5.02320 5.03138 5.03707 5.04596 5.05462 5.06103 5.07146 5.09938 5.11943 5.13970 5.15807 5.16323 5.16475 5.20657 5.21687 5.22057 5.22503 5.24922 5.25941 5.27433 5.28461 5.29481 5.29910 5.31725 5.32758 5.33749 5.35241 5.35936 5.36363 5.37739 5.38558 5.39754 5.43420 5.44664 5.48560 5.51759 5.52027 5.53044 5.53109 5.54640 5.59425 5.64130 5.64497 5.65733 5.67739 5.68329 5.69194 5.71564 5.74865 5.75887 5.77875 5.78287 5.79196 5.79226 5.80781 5.82654 5.82894 5.84850 5.86759 5.88025 5.88961 5.89355 5.89944 5.91104 5.92582 5.96280 5.96723 5.96835 6.07348 6.08034 6.19669 6.26860 6.35930 6.36829 6.48057 6.62010 6.64801 6.87108 7.06428 7.13543 7.16523 7.18298 7.18905 7.20475 7.21999 7.22841 7.23060 7.23939 7.26850 7.28714 7.29070 7.30283 7.31792 7.32925 7.34082 7.35098 7.36565 7.38347 7.40786 7.42894 7.44040 7.44638 7.45278 7.46403 7.50430 7.52978 7.55412 7.59966 7.61709 7.62214 7.63638 7.66200 7.67723 7.71240 7.76700 7.77482 7.78809 7.79048 7.84919 7.85111 7.86758 7.88874 7.89854 7.91287 7.94276 7.96021 8.01865 8.02484 8.02773 8.06402 8.08295 8.11665 8.16577 8.21363 8.22752 8.24143 8.25701 8.27412 8.31979 8.33253 8.35451 8.39768 8.42060 8.50819 8.53925 8.62682 8.63836 8.87083 9.11956 9.35605 10.09307 10.16048 10.30365 10.49406 10.57232 10.97880 11.27004 14.33506 14.34801 14.36129 14.39078 14.43105 14.43406 14.44538 14.46624 14.48441 14.50264 14.50440 14.51135 14.54029 14.56076 14.65208 14.75798 14.84922 15.01327 15.12241 15.15296 17.86808 17.97742 18.17198 24.02473 24.25906 24.26288 24.41592 24.44937 24.50256 24.52109 24.56456 24.86619 24.99366 25.00176 25.30013 25.41331 25.75311 26.12938 26.43617 27.07292 27.12139 28.45086 28.53568 36.26393 50.07359 50.18141 50.27778 50.30369 190.10847 216.10807 216.20104 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -1.492359 -0.513189 0.595218 -0.604243 -0.588561 -0.637303 -0.681594 -0.694391 0.368524 -0.241124 1.035228 -0.637571 -0.299723 -0.281888 0.590503 1.240377 -0.412475 0.527911 -0.525869 0.517962 0.166494 -0.567483 0.148207 0.297308 0.200737 0.189685 0.160101 0.160950 0.167618 0.170247 0.208055 0.217256 0.160486 0.179246 0.185308 0.209712 0.159770 0.159559 0.161311 -0.00000 9.9436 5.1220 1.1808 11.2474 -181.6840 -143.8930 -152.2309 7.6476 9.1908 -13.8306 -22.4146 15.3763 7.0384 7.6476 9.1908 -13.8306 199.7263 10.9430 -6.1206 30.7665 77.1963 21.9972 0.3453 21.1475 6.1473 31.1443 -6433.4637 -2867.0182 -1695.8771 75.9706 142.5737 48.7468 -55.3993 -25.1348 -11.6912 -1584.4179 -1269.7173 -777.2659 -25.5246 -6.2319 -13.9119 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-307 APULGAR 2022-11-15T00:00:00.000 0 Single Point fenoxasulfoneCONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2218.3551809 RMSD=3.916e-09 Dipole=-4.2715556,0.3238238,-1.1092039 Quadrupole=-12.6140583,17.538292,-4.9242337,-4.1056572,11.4611762,-2.9924213 PG=C01 [X(C14H17Cl2N1O4S1)] 0 0.5264675358 -1.7559240905 -2.1410701792 0 -2.3523874711 -0.4319644189 3.2744227538 0 2.9039484688 -0.1961773131 0.8197426719 0 1.9598995265 1.999862303 -2.2191127054 0 4.2969581854 -0.4626384841 0.4164920222 0 2.6527020375 0.3745638048 2.158923465 0 -3.5370699087 -0.2998170697 0.611688008 0 2.649613538 1.0544319201 -1.5047725292 0 0.8340105986 2.5771921787 -1.3899274579 0 1.0003786127 1.8641835798 -0.0269773965 0 2.1456791897 0.9545563011 -0.3363065642 0 -0.4538001689 2.2092731691 -2.1040928138 0 1.079599176 4.0722302515 -1.3192825912 0 1.9415400998 -1.7567405411 0.6540437511 0 0.4745050767 -1.480980493 0.5978440585 0 -0.2459388614 -1.3983576298 -0.5971371635 0 -0.2154635537 -1.1909830749 1.7825431926 0 -1.542389067 -0.8083796265 1.763475197 0 -1.5839722407 -1.025578364 -0.632633987 0 -2.2520297096 -0.7034695458 0.5519105292 0 -4.2828934372 -0.1244562242 -0.6226653902 0 -5.6574228526 0.3766138054 -0.2442349214 0 1.2622214365 2.5520489017 0.7792350447 0 0.1055890948 1.3154670188 0.269395095 0 -0.5389145898 1.1268878663 -2.2083656283 0 -1.3079041826 2.5706901283 -1.5255567219 0 -0.483334668 2.6670022539 -3.0954306025 0 1.0692595313 4.5091809105 -2.3203779891 0 0.2896881534 4.5412978515 -0.7268136951 0 2.0419567306 4.2805444303 -0.8466321784 0 2.233749001 -2.3181198279 1.543791307 0 2.340218142 -2.2430878568 -0.233868787 0 0.3109636351 -1.2488513881 2.7266062257 0 -2.0966289076 -0.9722945632 -1.5810144286 0 -4.3356800711 -1.0854738134 -1.1421597306 0 -3.752875128 0.5951024741 -1.2533521322 0 -5.5925807568 1.3328122396 0.2805166681 0 -6.1729854464 -0.344484155 0.3945585737 0 -6.249921441 0.5196938906 -1.1514389852