Gaussian 16 GINC-DEPAZ20 APULGAR Optimization cyazofamid CONF2 octanol EM64L-G16RevC.01 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 84 84 556 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H13ClN4O2S)] C1[X(C13H13ClN4O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 311.6826999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2856,-3.3083,.1123;-1.5519,1.3637,-.4018;-.4213,2.1771,-.7465;-2.7595,1.3609,-1.1829;-.9903,-.2957,-.5533;-1.911,1.5591,1.1586;-1.1886,-2.5022,-.4461;-4.3285,-1.4054,-1.2068;.2634,-.7869,-.2479;1.5091,-.029,-.1152;-1.8226,-1.3807,-.6533;.0796,-2.1454,-.1921;2.0498,.6549,-1.2039;2.2164,-.0626,1.0813;-3.1313,.9393,1.6705;-.809,1.6187,2.1158;3.9752,1.2905,.1179;3.2626,1.3064,-1.0826;3.4336,.5945,1.1937;5.2919,1.9968,.2263;-3.2058,-1.3429,-.9626;1.5259,.6668,-2.1509;1.8146,-.5949,1.9343;-2.9932,-.122,1.8909;-3.9606,1.0682,.9816;-3.387,1.4518,2.5957;-1.1762,2.1353,3.0003;.0288,2.1866,1.7226;-.4729,.6219,2.4092;3.6678,1.8331,-1.9387;3.9674,.562,2.1357;5.7018,1.935,1.2335;6.0259,1.5673,-.4582;5.1977,3.0527,-.0325; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3880941/Gau-31416.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3880941/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/cyazofamid/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization cyazofamid CONF2 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 2 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 -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 1 2 2 2 2 5 5 6 6 7 7 8 9 9 10 10 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 20 12 3 4 5 6 9 11 15 16 11 12 21 10 12 13 14 21 18 22 19 23 24 25 26 27 28 29 18 19 20 30 31 32 33 34 1.7028 1.4348 1.4382 1.7584 1.613 1.3807 1.3711 1.4612 1.4609 1.3049 1.3416 1.1507 1.4642 1.372 1.3948 1.3903 1.4178 1.382 1.0823 1.3877 1.0828 1.0927 1.0858 1.0881 1.0881 1.0858 1.0921 1.3961 1.3911 1.4981 1.0837 1.0833 1.0892 1.0917 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 9 2 2 15 11 5 5 10 9 9 13 5 5 7 1 1 7 10 10 18 10 10 19 6 6 6 24 24 25 6 6 6 27 27 28 18 18 19 13 13 17 14 14 17 17 17 17 32 32 33 2 2 2 2 2 2 5 5 5 6 6 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 5 6 5 6 6 9 11 11 15 16 16 12 10 12 12 13 14 14 7 21 21 7 9 9 18 22 22 19 23 23 24 25 26 25 26 26 27 28 29 28 29 29 19 20 20 17 30 30 17 31 31 32 33 34 33 34 34 122.1579 105.2248 109.8273 102.68 109.797 105.5909 127.3495 123.9997 106.6067 118.2558 118.089 114.6907 105.1167 127.48 103.8623 128.5202 120.8531 119.8927 119.1022 111.937 125.9435 122.1125 121.4442 126.0584 112.4736 120.1873 120.0505 119.758 120.2965 120.0698 119.6311 112.1553 111.4245 107.1192 109.8659 108.3938 107.6985 107.3042 111.4738 111.7698 107.8447 108.5892 109.7106 118.1619 120.359 121.4766 121.196 119.2032 119.5997 121.0478 119.2384 119.7139 111.7734 111.1043 111.2989 107.7209 107.8591 106.8634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 8 8 21 21 11 11 4 4 -1 -2 184.6504 estimate D2E/DX2|estimate D2E/DX2 180.1977 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 3 3 4 4 6 6 3 3 4 4 5 5 2 2 11 11 2 2 9 9 2 2 2 16 16 16 2 2 2 15 15 15 12 12 11 11 5 5 12 12 5 5 10 10 9 9 14 14 9 9 13 13 10 10 22 22 10 10 23 23 19 19 20 20 18 18 20 20 18 18 18 19 19 19 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 11 11 12 12 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 9 11 9 11 9 11 15 16 15 16 15 16 10 12 10 12 7 21 7 21 24 25 26 24 25 26 27 28 29 27 28 29 5 21 1 9 13 14 13 14 1 7 1 7 18 22 18 22 19 23 19 23 17 30 17 30 17 31 17 31 13 30 13 30 14 31 14 31 32 33 34 32 33 34 36.0702 -162.4138 164.8727 -33.6114 -80.0907 81.4253 172.792 -41.6824 35.8113 -178.6631 -74.227 71.2987 -19.7669 164.2328 176.1522 0.1518 -165.2534 15.6935 -0.5016 -179.5547 80.8941 -42.7423 -160.2955 -65.7651 170.5984 53.0452 157.6295 39.7596 -83.4266 -55.6525 -173.5224 63.2914 0.6256 179.7206 -178.8557 -0.5287 -63.2003 121.3206 111.8343 -63.6448 178.4636 0.2292 2.5205 -175.7139 -176.5303 2.719 -1.016 178.2333 176.5738 -4.0126 1.0155 -179.5709 0.3939 -179.9874 -178.8576 0.7611 -0.3927 179.6401 -179.8088 0.2239 0.2357 -179.3814 179.665 0.0478 -0.237 179.7301 -179.6595 0.3076 177.2739 -62.3621 56.5987 -3.3161 117.0478 -123.9913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 577 A 556 A 891 577 2061.1011590592 34 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= 556 RedAO= T EigKep= 1.07D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.99D-07 NBFU= 554 Berny optimization. local minimum Step number 64 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00220 0.00389 0.00441 0.00797 0.01006 0.01289 0.01345 0.01606 0.02013 0.02082 0.02169 0.02206 0.02236 0.02248 0.02274 0.02328 0.02428 0.02773 0.02869 0.04249 0.05480 0.05963 0.06875 0.07013 0.07416 0.07673 0.07862 0.07943 0.09352 0.11476 0.12403 0.13936 0.15117 0.15413 0.15726 0.15788 0.15889 0.15938 0.15988 0.15990 0.16013 0.16110 0.16131 0.16412 0.17682 0.19244 0.19732 0.20381 0.20908 0.22090 0.22819 0.23117 0.23543 0.23881 0.24357 0.25757 0.26286 0.28663 0.30189 0.32570 0.33131 0.33933 0.34208 0.34360 0.34693 0.34822 0.34947 0.35030 0.35177 0.35211 0.35346 0.35551 0.35609 0.35693 0.35773 0.36360 0.36704 0.37140 0.40336 0.41389 0.42727 0.42960 0.43243 0.45073 0.46436 0.47022 0.47197 0.48640 0.51320 0.54634 0.58108 0.62775 0.89869 1.02851 1.33079 -3.46787461e-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 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 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 3.27058 2.73185 2.73857 3.40590 3.08886 2.63794 2.62406 2.79172 2.79229 2.49596 2.55369 2.18207 2.77653 2.61201 2.64772 2.64220 2.67728 2.62374 2.04575 2.63162 2.04819 2.06880 2.05520 2.05954 2.06012 2.05460 2.06594 2.65015 2.64276 2.84649 2.05100 2.05025 2.06362 2.06801 2.06976 2.12988 1.83601 1.91761 1.78987 1.91167 1.85431 2.21188 2.17404 1.86211 2.03479 2.04769 1.99719 1.83731 2.22229 1.81113 2.24887 2.11989 2.08365 2.07829 1.94606 2.20172 2.13525 2.11142 2.20306 1.96797 2.09716 2.09043 2.09560 2.10048 2.09029 2.09237 1.94020 1.92798 1.86481 1.92516 1.90632 1.89784 1.86409 1.92874 1.93734 1.89938 1.91064 1.92237 2.06245 2.10117 2.11955 2.11589 2.08257 2.08473 2.11198 2.08310 2.08811 1.94757 1.93709 1.93263 1.88947 1.88534 1.86899 3.20912 3.13260 0.69724 -2.76426 2.94132 -0.52018 -1.33585 1.48583 3.10508 -0.71403 0.72089 -3.09822 -1.20058 1.26349 -0.30312 2.88099 3.11225 0.01317 -2.89512 0.26520 -0.01980 3.14053 1.37505 -0.76815 -2.82966 -1.10835 3.03164 0.97012 2.74852 0.68518 -1.45302 -1.05637 -3.11971 1.02528 0.01738 3.14107 -3.11139 -0.00862 -1.04788 2.15028 2.04067 -1.04434 3.09716 -0.00317 -0.00102 -3.10135 -3.09890 0.04113 -0.01371 3.12631 3.10269 -0.04939 0.01631 -3.13577 0.00054 3.14080 -3.13949 0.00077 -0.00578 3.13325 -3.13687 0.00216 0.00998 -3.13028 -3.12830 0.01462 -0.00736 3.13680 3.13089 -0.00813 -3.03949 -0.93041 1.14292 0.10552 2.21460 -1.99526 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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2.64219 2.67730 2.62374 2.04575 2.63162 2.04819 2.06879 2.05520 2.05954 2.06012 2.05460 2.06594 2.65015 2.64275 2.84649 2.05100 2.05025 2.06361 2.06802 2.06976 2.12988 1.83601 1.91760 1.78988 1.91167 1.85430 2.21190 2.17407 1.86211 2.03476 2.04765 1.99721 1.83731 2.22231 1.81112 2.24886 2.11987 2.08366 2.07829 1.94606 2.20173 2.13525 2.11143 2.20305 1.96797 2.09715 2.09043 2.09560 2.10047 2.09030 2.09237 1.94023 1.92797 1.86480 1.92517 1.90630 1.89784 1.86409 1.92872 1.93736 1.89939 1.91062 1.92239 2.06245 2.10116 2.11956 2.11588 2.08257 2.08473 2.11198 2.08310 2.08811 1.94756 1.93707 1.93265 1.88945 1.88534 1.86901 3.20906 3.13259 0.69713 -2.76414 2.94122 -0.52005 -1.33595 1.48597 3.10502 -0.71417 0.72084 -3.09835 -1.20065 1.26335 -0.30286 2.88117 3.11231 0.01315 -2.89528 0.26495 -0.01976 3.14047 1.37470 -0.76853 -2.83003 -1.10861 3.03135 0.96985 2.74863 0.68529 -1.45293 -1.05635 -3.11969 1.02528 0.01734 3.14112 -3.11145 -0.00859 -1.04796 2.15021 2.04070 -1.04432 3.09724 -0.00318 -0.00102 -3.10144 -3.09890 0.04112 -0.01372 3.12630 3.10269 -0.04939 0.01631 -3.13576 0.00055 3.14081 -3.13947 0.00080 -0.00578 3.13325 -3.13687 0.00216 0.00997 -3.13029 -3.12837 0.01456 -0.00735 3.13681 3.13095 -0.00807 -3.04056 -0.93151 1.14185 0.10440 2.21344 -1.99638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001778 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.557650e-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 1 2 2 2 2 5 5 6 6 7 7 8 9 9 10 10 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 20 12 3 4 5 6 9 11 15 16 11 12 21 10 12 13 14 21 18 22 19 23 24 25 26 27 28 29 18 19 20 30 31 32 33 34 1.7307 1.4456 1.4492 1.8023 1.6346 1.3959 1.3886 1.4773 1.4776 1.3208 1.3514 1.1547 1.4693 1.3822 1.4011 1.3982 1.4168 1.3884 1.0826 1.3926 1.0839 1.0948 1.0876 1.0899 1.0902 1.0872 1.0932 1.4024 1.3985 1.5063 1.0853 1.0849 1.092 1.0943 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 9 2 2 15 11 5 5 10 9 9 13 5 5 7 1 1 7 10 10 18 10 10 19 6 6 6 24 24 25 6 6 6 27 27 28 18 18 19 13 13 17 14 14 17 17 17 17 32 32 33 2 2 2 2 2 2 5 5 5 6 6 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 5 6 5 6 6 9 11 11 15 16 16 12 10 12 12 13 14 14 7 21 21 7 9 9 18 22 22 19 23 23 24 25 26 25 26 26 27 28 29 28 29 29 19 20 20 17 30 30 17 31 31 32 33 34 33 34 34 122.033 105.1959 109.8708 102.5519 109.5307 106.2442 126.7312 124.5635 106.6913 116.5849 117.3241 114.4304 105.27 127.3279 103.77 128.8507 121.4605 119.3844 119.0771 111.5008 126.1492 122.3411 120.9752 126.2261 112.7563 120.1582 119.773 120.0688 120.3484 119.7649 119.884 111.1653 110.4651 106.846 110.3035 109.2241 108.7382 106.8042 110.5085 111.0016 108.8263 109.4713 110.144 118.1697 120.3884 121.4416 121.2313 119.3224 119.4463 121.0075 119.3527 119.6396 111.5874 110.9868 110.7313 108.2585 108.0222 107.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 8 21 11 4 -1 183.8689 -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 3 3 4 4 6 6 3 3 4 4 5 5 2 2 11 11 2 2 9 9 2 2 2 16 16 16 2 2 2 15 15 15 12 12 11 11 5 5 12 12 5 5 10 10 9 9 14 14 9 9 13 13 10 10 22 22 10 10 23 23 19 19 20 20 18 18 20 20 18 18 18 19 19 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 11 11 12 12 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 9 11 9 11 9 11 15 16 15 16 15 16 10 12 10 12 7 21 7 21 24 25 26 24 25 26 27 28 29 27 28 29 5 21 1 9 13 14 13 14 1 7 1 7 18 22 18 22 19 23 19 23 17 30 17 30 17 31 17 31 13 30 13 30 14 31 14 31 32 33 34 32 33 39.9491 -158.3806 168.5254 -29.8043 -76.5383 85.132 177.908 -40.9112 41.3042 -177.515 -68.7881 72.3927 -17.3676 165.0685 178.3186 0.7547 -165.8783 15.1948 -1.1342 179.9389 78.7845 -44.0117 -162.1278 -63.5037 173.7001 55.584 157.4787 39.2579 -83.2519 -60.5253 -178.746 58.7441 0.9958 179.9702 -178.2698 -0.494 -60.0394 123.2023 116.922 -59.8364 177.4542 -0.1817 -0.0585 -177.6944 -177.5539 2.3565 -0.7858 179.1246 177.771 -2.83 0.9347 -179.6663 0.0308 179.9544 -179.8793 0.0443 -0.331 179.5222 -179.7293 0.1239 0.5719 -179.3516 -179.2386 0.8378 -0.4215 179.7257 179.3869 -0.4659 -174.1499 -53.3088 65.4843 6.0459 126.887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0449576047 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2856,-3.3083,.1123;-1.5519,1.3637,-.4018;-.4213,2.1771,-.7465;-2.7595,1.3609,-1.1829;-.9903,-.2957,-.5533;-1.911,1.5591,1.1586;-1.1886,-2.5022,-.4461;-4.3286,-1.4054,-1.2068;.2634,-.7869,-.2479;1.5091,-.0291,-.1152;-1.8226,-1.3807,-.6533;.0796,-2.1454,-.1921;2.0498,.6549,-1.2039;2.2164,-.0626,1.0813;-3.1312,.9393,1.6705;-.809,1.6187,2.1158;3.9752,1.2904,.1179;3.2626,1.3064,-1.0826;3.4336,.5945,1.1937;5.2919,1.9968,.2263;-3.2058,-1.3428,-.9626;1.5259,.6668,-2.1509;1.8146,-.5949,1.9343;-2.9932,-.122,1.8909;-3.9606,1.0682,.9816;-3.387,1.4517,2.5957;-1.1762,2.1353,3.0003;.0288,2.1866,1.7226;-.473,.6219,2.4092;3.6678,1.8331,-1.9387;3.9674,.562,2.1357;5.7018,1.935,1.2335;6.0259,1.5673,-.4582;5.1977,3.0527,-.0325; 0.000000 5.490352 0.000000 5.808723 1.434797 0.000000 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5.867053 1.089863 2.663123 7.556996 7.403084 6.832680 8.764825 4.630850 6.730004 5.538569 1.781016 1.769784 0.000000 6.748223 3.530596 3.838781 4.568157 4.378299 2.074421 5.928751 6.524852 4.628933 4.552538 5.254154 5.577997 5.280411 4.402368 2.700946 1.090168 5.669287 5.783374 4.998458 6.683084 5.828427 5.768290 4.252033 3.139737 3.652806 2.418783 0.000000 5.980642 2.767979 2.494710 4.112303 3.567969 2.119231 5.426154 6.470666 3.610957 3.171763 4.772615 4.824380 3.630838 3.234517 3.418110 1.087245 4.125065 4.070269 3.723063 5.211122 5.602242 4.142145 3.502574 3.777989 4.224793 3.652191 1.770748 0.000000 4.978733 3.108883 3.518348 4.345129 3.190602 2.129893 4.435717 5.826392 3.093575 3.126260 4.031878 3.917002 4.171922 2.929983 2.752959 1.093247 4.749275 4.862426 3.856989 5.989363 4.923219 4.757073 2.627092 2.613604 3.767323 3.019940 1.782753 1.787728 0.000000 6.143064 5.391097 4.168368 6.510931 5.317856 6.202925 6.762893 8.717752 4.642074 3.397121 6.551045 5.708437 2.140474 3.863584 7.562908 5.730656 2.154352 1.085345 3.388734 2.721140 7.693126 2.462365 4.947435 7.669396 8.067770 8.184321 6.571420 4.814483 5.808465 0.000000 5.123310 6.178768 5.640424 7.609945 5.736060 5.989344 6.534357 9.180718 4.618904 3.399054 6.740499 5.276698 3.867807 2.144212 6.951351 4.774642 2.152580 3.390295 1.084948 2.742211 8.067543 4.950355 2.464448 6.697364 7.883741 7.237496 5.291309 4.277221 4.246065 4.291070 0.000000 6.952152 7.507583 6.563225 8.911967 7.321688 7.548667 8.393174 10.904460 6.281271 4.842064 8.485703 7.105846 4.591161 4.035539 8.744935 6.396217 2.161441 3.433624 2.646093 1.092018 9.795622 5.542380 4.711092 8.681428 9.597872 9.029355 6.869379 5.588514 6.173727 3.778378 2.399608 0.000000 6.997141 7.506437 6.401722 8.801447 7.271912 7.916512 8.381458 10.839235 6.267878 4.828826 8.446548 7.114731 4.128938 4.480673 9.208428 7.012447 2.155756 2.798254 3.291814 1.094341 9.738600 4.859173 5.386805 9.184312 9.925585 9.655327 7.660661 6.114810 6.876930 2.695591 3.560119 1.771698 0.000000 7.545162 6.900023 5.727600 8.226446 7.058608 7.091191 8.515857 10.603423 6.265676 4.814465 8.356567 7.333170 4.173809 4.421568 8.445397 6.099053 2.153270 2.874403 3.219060 1.095271 9.554175 4.933353 5.302254 8.586356 9.187569 8.748833 6.581669 5.112360 6.170123 2.845913 3.445062 1.769805 1.761106 0.000000 C13H13ClN4O2S 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 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6529,3.5619,.434;1.3882,-1.5454,-.4952;.194,-2.074,-1.1153;2.6943,-1.6729,-1.11;1.1478,.2403,-.4529;1.4676,-2.0332,1.0628;1.7095,2.3689,-.0401;4.6904,.7923,-.6995;-.0387,.9163,-.1635;-1.4022,.3689,-.1773;2.173,1.1709,-.3473;.3723,2.2138,.0776;-1.9597,-.1757,-1.3416;-2.1866,.4523,.977;2.6606,-1.6141,1.8268;.211,-2.0274,1.8402;-4.0589,-.5752,-.1808;-3.2685,-.6394,-1.3374;-3.4973,-.0181,.9725;-5.471,-1.0994,-.1928;3.552,.9224,-.5563;-1.367,-.2326,-2.2458;-1.7683,.8766,1.8824;2.5737,-.5737,2.1562;3.5602,-1.7473,1.2303;2.7204,-2.2633,2.7002;.347,-2.7281,2.6642;-.619,-2.3661,1.225;.0018,-1.0315,2.2395;-3.687,-1.058,-2.2471;-4.089,.0475,1.8796;-5.9867,-.8862,.7458;-6.0474,-.6542,-1.0096;-5.4806,-2.1839,-.346; 0.3912132 0.2208145 0.1671126 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= 573 572 573 573 573 MxSgAt= 34 MxSgA2= 34. 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= 556 RedAO= T EigKep= 1.05D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.79D-07 NBFU= 554 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 34 MxSgA2= 34. 1 -2.75382112e+00 -1.59346252e+00 2.52062372e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 16 8 8 7 7 7 7 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 0.010129413 -0.010375868 0.002143393 0.000492050 0.001252061 0.000821627 0.011238153 0.007714811 -0.003309893 -0.011698934 0.001674261 -0.007025500 0.000956191 0.004754386 -0.004198572 -0.002813288 0.005710652 0.003896498 -0.001738842 -0.016066951 0.000592332 -0.008825431 -0.000167239 -0.001517994 0.009655924 0.003715724 0.002440430 -0.001777429 -0.001190915 -0.000416286 -0.019607318 0.001804638 -0.003759427 0.001700532 0.000619791 0.001087711 -0.001873436 0.000557965 -0.004812345 -0.001296370 -0.001416678 0.004938636 -0.008155968 -0.002830192 0.003762976 0.006841958 0.001461965 0.006403569 0.001932268 0.001494142 -0.000174616 0.001499046 0.001948088 -0.003907385 0.001522582 -0.000803940 0.004432785 0.003258454 0.001579953 0.001053234 0.007010452 -0.000777103 0.000974015 -0.001352198 0.000277563 -0.000137135 -0.000675513 -0.000603242 0.000316639 0.001489281 -0.001901943 -0.000592939 0.000133144 0.000143858 -0.002251720 0.000105653 0.000931760 0.001327980 -0.001023750 0.000938306 0.001172058 0.000499130 0.000277040 -0.002131276 -0.000065918 -0.002183598 -0.000830577 0.000702508 0.000652858 -0.000784423 0.000710515 0.000102568 0.001012016 0.000487706 -0.000323136 0.001967724 0.001227628 -0.001164151 -0.001711054 -0.000688191 0.002192568 -0.000782481 0.019607318 0.004387722 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1731.29446099847 -1731.29446991071 -0.000008912245 -1731.29446995523 -0.000000044516 -1731.29447001122 -0.000000055993 -1731.29447001348 -0.000000002258 -1731.29447001500 -0.000000001515 -1731.29447001519 -0.000000000189 -1731.29447001516 0.000000000025 -1731.29447001516 0.000000000004 -1731.29447001507 0.000000000088 -1731.29447002 10 1.726078714680e+03 -8.165400093931e+03 2.660921379102e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246046882 LenY= 4245713376 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) PT441675.300S 2022-06-15T17:55:11.000 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 Cl S O O N N N N 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 0.399232 0.521675 -0.151188 -0.146814 -0.046159 -0.206030 0.033967 -0.275829 1.018436 0.107638 1.259723 -0.713791 0.029198 -0.293831 -0.430487 -0.470204 0.530755 -0.446010 -1.084513 -0.495688 -1.474765 0.161575 0.157389 0.203098 0.210578 0.190284 0.192762 0.211942 0.196875 0.155611 0.152180 0.153924 0.176457 0.172006 -0.00000 -101.57425 -89.12380 -19.16485 -19.16437 -14.42298 -14.38895 -14.35108 -14.34028 -10.29633 -10.27498 -10.25617 -10.24212 -10.21469 -10.21391 -10.20144 -10.19224 -10.18597 -10.18502 -10.17762 -10.17665 -10.16358 -9.48883 -8.18304 -7.25367 -7.24351 -7.24319 -6.14649 -6.14514 -6.14439 -1.17983 -1.06798 -1.06492 -0.97725 -0.93852 -0.93373 -0.88672 -0.86850 -0.81057 -0.77457 -0.75691 -0.74970 -0.74039 -0.70955 -0.68204 -0.64303 -0.62998 -0.61662 -0.58742 -0.57881 -0.55492 -0.54000 -0.52382 -0.51448 -0.49731 -0.48135 -0.47320 -0.47084 -0.46897 -0.46604 -0.43209 -0.43060 -0.42877 -0.42302 -0.41838 -0.40449 -0.40404 -0.40004 -0.39396 -0.38738 -0.38327 -0.37961 -0.37531 -0.36555 -0.36321 -0.35781 -0.35079 -0.34815 -0.33719 -0.33248 -0.32534 -0.29434 -0.27077 -0.26454 -0.24289 -0.07725 -0.03202 -0.02362 -0.02026 -0.01117 -0.00175 0.00686 0.01168 0.01334 0.01898 0.02278 0.02912 0.03315 0.03838 0.04056 0.04368 0.04854 0.05215 0.05616 0.05831 0.06163 0.06386 0.06604 0.07110 0.07599 0.07929 0.08125 0.08411 0.08825 0.09135 0.09851 0.09990 0.10557 0.10584 0.11007 0.11175 0.11600 0.11763 0.12256 0.12676 0.12711 0.13306 0.13466 0.14057 0.14489 0.14697 0.15131 0.15599 0.16096 0.16363 0.16380 0.16988 0.17437 0.17792 0.18109 0.18291 0.18353 0.18686 0.18943 0.19568 0.19893 0.20552 0.20682 0.20840 0.20945 0.21360 0.21958 0.22292 0.22669 0.23082 0.23200 0.23331 0.23430 0.24006 0.24129 0.24467 0.24918 0.25077 0.25307 0.25809 0.25946 0.26292 0.26407 0.26902 0.27179 0.27346 0.27702 0.27997 0.28126 0.28738 0.29070 0.29369 0.29932 0.30178 0.30554 0.30788 0.31262 0.31614 0.31996 0.32496 0.32898 0.33047 0.33492 0.33979 0.34107 0.34622 0.35089 0.36326 0.36377 0.36946 0.37557 0.37860 0.39158 0.39650 0.39873 0.40854 0.41319 0.42200 0.42302 0.43768 0.44468 0.45309 0.45629 0.46614 0.47544 0.48027 0.49068 0.49390 0.50628 0.51617 0.53223 0.54004 0.54728 0.55282 0.55902 0.56561 0.56847 0.57706 0.58492 0.59126 0.59601 0.59972 0.60288 0.60634 0.61419 0.61776 0.63025 0.63448 0.63689 0.64689 0.65999 0.66317 0.67239 0.67521 0.67993 0.68787 0.69285 0.69579 0.70092 0.70477 0.71153 0.72015 0.72375 0.72771 0.73023 0.73805 0.74569 0.75093 0.75784 0.75947 0.77061 0.78185 0.78636 0.79049 0.79714 0.81233 0.82155 0.84069 0.84759 0.85160 0.85538 0.85969 0.86865 0.87473 0.88393 0.88748 0.89670 0.90038 0.90949 0.91477 0.91983 0.92369 0.93407 0.94590 0.95121 0.95623 0.96376 0.97591 0.98021 0.98569 0.98769 0.99819 1.00302 1.00876 1.02256 1.02567 1.03022 1.03594 1.05291 1.05890 1.06982 1.07411 1.08161 1.08567 1.10034 1.11530 1.12449 1.12860 1.14758 1.15512 1.16532 1.17891 1.18389 1.18604 1.19754 1.20318 1.21722 1.23949 1.24601 1.26188 1.27270 1.28777 1.31640 1.32276 1.33493 1.35069 1.36101 1.37330 1.37832 1.39107 1.39527 1.41047 1.42562 1.43251 1.44706 1.46021 1.46806 1.47226 1.49940 1.51246 1.52088 1.52921 1.53763 1.54454 1.55134 1.55694 1.56883 1.57210 1.57815 1.58917 1.59296 1.60047 1.60480 1.61395 1.63650 1.64181 1.66062 1.67011 1.67317 1.67521 1.68615 1.69159 1.70424 1.71409 1.72237 1.74156 1.75232 1.76580 1.78046 1.78685 1.79669 1.80753 1.81982 1.82561 1.84647 1.85389 1.86689 1.87013 1.88542 1.89757 1.92777 1.94555 1.94683 1.95506 1.96194 1.97463 1.98576 2.00871 2.02038 2.04089 2.04756 2.06066 2.07415 2.08090 2.08556 2.09296 2.10122 2.10407 2.11001 2.11894 2.13973 2.15009 2.17616 2.18380 2.19876 2.22138 2.24139 2.25126 2.26408 2.29991 2.30922 2.33246 2.35675 2.37151 2.38643 2.41814 2.42766 2.43041 2.43969 2.44314 2.45448 2.45715 2.46156 2.52192 2.53316 2.53520 2.53816 2.54253 2.55156 2.55814 2.57816 2.58414 2.59281 2.60304 2.61966 2.62690 2.64162 2.64879 2.66799 2.67950 2.69758 2.71082 2.71298 2.72471 2.73373 2.74088 2.74278 2.74543 2.75305 2.75880 2.77266 2.78113 2.79017 2.80459 2.81296 2.82848 2.84653 2.84765 2.85374 2.85706 2.86356 2.87655 2.89377 2.90022 2.92355 2.92757 2.93968 2.95587 2.96577 2.97584 2.97858 2.99044 3.00327 3.02373 3.02999 3.05656 3.08193 3.09364 3.11440 3.13398 3.15845 3.16458 3.18907 3.22255 3.22586 3.30341 3.37222 3.38869 3.43873 3.45592 3.48061 3.49106 3.52180 3.59170 3.59666 3.59849 3.64580 3.65909 3.70554 3.77071 3.78100 3.78725 3.79976 3.81070 3.81750 3.84280 3.88347 3.93534 3.95905 3.99774 4.00343 4.04068 4.04925 4.15650 4.16697 4.26550 4.38527 4.41557 4.50306 4.51660 4.63762 4.72948 4.77255 4.85045 5.03649 5.05867 5.07488 5.12310 5.15241 5.24719 5.33460 8.22235 9.80722 17.34405 17.40897 17.58073 23.63390 23.73338 23.80735 23.92752 23.93948 23.94568 23.96174 23.98178 24.02877 24.08549 24.10499 24.18586 24.49227 25.87944 26.16697 26.76600 35.43147 35.47038 35.66752 35.88358 49.86426 49.90123 189.34741 215.80594 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 Cl S O O N N N N 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 0.451973 0.500242 -0.171920 -0.162249 -0.029593 -0.155157 0.022146 -0.257528 0.927589 0.291308 1.298175 -0.657796 0.045073 -0.609952 -0.439908 -0.469242 0.509354 -0.310718 -1.044460 -0.526411 -1.571304 0.164199 0.160086 0.204250 0.209973 0.193650 0.195387 0.214818 0.201345 0.157053 0.153799 0.155171 0.171759 0.178889 -0.00000 -3.05674654e+00 -1.64997686e+00 2.51573724e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.7695 -4.1938 6.3944 10.9014 -154.0048 -150.2495 -125.7152 -4.1304 13.3784 -10.2107 -10.6817 -6.9263 17.6080 -4.1304 13.3784 -10.2107 -235.0048 -45.5049 21.2772 -16.4949 -55.4186 51.4817 -5.3175 -17.4828 25.0141 -21.9625 -6050.5458 -2661.6448 -835.1875 -81.1234 213.0344 -104.1470 -41.1921 41.5936 -31.3603 -1399.5814 -1024.7957 -551.7285 -4.4554 30.9506 -27.3025 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1731.29447 3.463E-9 7.049E-6 -5.2843661,-7.3127378,12.5971039,-2.2966104,-12.6530794,3.3251458 C01 [X(C13H13Cl1N4O2S1)] 2.5515662 1.8420959 2.9139748 -0.000000632 0.000001525 0.000022738 -0.000001462 -0.000000429 0.000007450 0.000005113 -0.000004662 -0.000009580 -0.000001014 -0.000006003 -0.000007802 -0.000006792 -0.000010709 0.000012604 0.000002942 0.000006330 -0.000018871 -0.000003135 0.000002756 0.000017836 0.000001054 -0.000003870 0.000007029 0.000005989 -0.000001277 0.000002540 0.000001196 -0.000004020 0.000014233 0.000014110 -0.000008100 0.000004552 -0.000005545 -0.000004018 0.000006113 -0.000003673 -0.000010315 -0.000000892 -0.000001332 0.000003792 0.000002336 -0.000005180 0.000005951 -0.000007976 0.000007790 0.000009210 -0.000008759 0.000001154 -0.000001588 -0.000008503 0.000005270 -0.000006544 -0.000000156 -0.000002666 0.000002133 0.000003787 -0.000002590 -0.000001263 -0.000004141 -0.000006268 -0.000008392 0.000006751 0.000001594 -0.000013085 -0.000000403 -0.000001611 0.000005912 0.000007459 -0.000002605 0.000011072 0.000000282 -0.000000279 0.000007535 -0.000005174 0.000000272 0.000012570 -0.000006713 -0.000002322 0.000012098 -0.000009091 -0.000002026 0.000006691 -0.000010989 -0.000002440 0.000010722 -0.000001701 0.000001964 -0.000013266 -0.000004764 -0.000001089 0.000007345 0.000002791 -0.000000143 0.000001638 -0.000002496 0.000003388 -0.000008501 -0.000001823 0.000000966 -0.000001236 -0.000008668 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2611,-3.4054,.0958;-1.5817,1.3594,-.4785;-.4617,2.1478,-.941;-2.8477,1.3351,-1.1832;-1.0345,-.3538,-.597;-1.8453,1.6464,1.109;-1.2388,-2.5794,-.4493;-4.4018,-1.4604,-1.1906;.2313,-.8497,-.2802;1.4754,-.0835,-.1256;-1.8849,-1.449,-.6712;.04,-2.2167,-.2062;2.0021,.6759,-1.1788;2.1866,-.1649,1.0754;-2.9926,.949,1.7253;-.6598,1.763,1.9831;3.9196,1.287,.1863;3.206,1.3489,-1.0194;3.3918,.5161,1.227;5.2154,2.0385,.3443;-3.2699,-1.4132,-.9675;1.4678,.7351,-2.1185;1.7921,-.7536,1.8955;-2.7456,-.0927,1.9539;-3.8615,.9964,1.0728;-3.2214,1.4753,2.6518;-.9693,2.3326,2.8596;.1356,2.3039,1.4762;-.3049,.7774,2.2957;3.6019,1.9325,-1.8444;3.9264,.4479,2.1686;5.6993,1.8094,1.296;5.9122,1.7921,-.4627;5.0442,3.1195,.3027; Gaussian 16 GINC-DEPAZ20 APULGAR Optimization cyazofamid CONF2 octanol EM64L-G16RevC.01 96 C1[X(C13H13ClN4O2S)] 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 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2611,-3.4054,.0958;-1.5817,1.3594,-.4785;-.4617,2.1478,-.941;-2.8477,1.3351,-1.1832;-1.0345,-.3538,-.597;-1.8453,1.6464,1.109;-1.2388,-2.5794,-.4493;-4.4018,-1.4604,-1.1906;.2313,-.8497,-.2802;1.4754,-.0835,-.1256;-1.8849,-1.449,-.6712;.04,-2.2167,-.2062;2.0021,.6759,-1.1788;2.1866,-.1649,1.0754;-2.9926,.949,1.7253;-.6598,1.763,1.9831;3.9196,1.287,.1863;3.206,1.3489,-1.0194;3.3918,.5161,1.227;5.2154,2.0385,.3443;-3.2699,-1.4132,-.9675;1.4678,.7351,-2.1185;1.7921,-.7536,1.8955;-2.7456,-.0927,1.9539;-3.8615,.9964,1.0728;-3.2214,1.4753,2.6518;-.9693,2.3326,2.8596;.1356,2.3039,1.4762;-.3049,.7774,2.2957;3.6019,1.9325,-1.8444;3.9264,.4479,2.1686;5.6993,1.8094,1.296;5.9122,1.7921,-.4627;5.0442,3.1195,.3028; Optimization cyazofamid CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 2 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 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/cyazofamid/octanol/CONF2/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 1 2 2 2 2 5 5 6 6 7 7 8 9 9 10 10 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 20 12 3 4 5 6 9 11 15 16 11 12 21 10 12 13 14 21 18 22 19 23 24 25 26 27 28 29 18 19 20 30 31 32 33 34 1.7307 1.4456 1.4492 1.8023 1.6346 1.3959 1.3886 1.4773 1.4776 1.3208 1.3514 1.1547 1.4693 1.3822 1.4011 1.3982 1.4168 1.3884 1.0826 1.3926 1.0839 1.0948 1.0876 1.0899 1.0902 1.0872 1.0932 1.4024 1.3985 1.5063 1.0853 1.0849 1.092 1.0943 1.0953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 5 2 2 9 2 2 15 11 5 5 10 9 9 13 5 5 7 1 1 7 10 10 18 10 10 19 6 6 6 24 24 25 6 6 6 27 27 28 18 18 19 13 13 17 14 14 17 17 17 17 32 32 33 2 2 2 2 2 2 5 5 5 6 6 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 5 6 5 6 6 9 11 11 15 16 16 12 10 12 12 13 14 14 7 21 21 7 9 9 18 22 22 19 23 23 24 25 26 25 26 26 27 28 29 28 29 29 19 20 20 17 30 30 17 31 31 32 33 34 33 34 34 122.033 105.1959 109.8708 102.5519 109.5307 106.2442 126.7312 124.5635 106.6913 116.5849 117.3241 114.4304 105.27 127.3279 103.77 128.8507 121.4605 119.3844 119.0771 111.5008 126.1492 122.3411 120.9752 126.2261 112.7563 120.1582 119.773 120.0688 120.3484 119.7649 119.884 111.1653 110.4651 106.846 110.3035 109.2241 108.7382 106.8042 110.5085 111.0016 108.8263 109.4713 110.144 118.1697 120.3884 121.4416 121.2313 119.3224 119.4463 121.0075 119.3527 119.6396 111.5874 110.9868 110.7313 108.2585 108.0222 107.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A59 A60 8 8 21 21 11 11 4 4 -1 -2 183.8689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.4845 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 3 3 4 4 6 6 3 3 4 4 5 5 2 2 11 11 2 2 9 9 2 2 2 16 16 16 2 2 2 15 15 15 12 12 11 11 5 5 12 12 5 5 10 10 9 9 14 14 9 9 13 13 10 10 22 22 10 10 23 23 19 19 20 20 18 18 20 20 18 18 18 19 19 19 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 11 11 12 12 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 9 11 9 11 9 11 15 16 15 16 15 16 10 12 10 12 7 21 7 21 24 25 26 24 25 26 27 28 29 27 28 29 5 21 1 9 13 14 13 14 1 7 1 7 18 22 18 22 19 23 19 23 17 30 17 30 17 31 17 31 13 30 13 30 14 31 14 31 32 33 34 32 33 34 39.9491 -158.3806 168.5254 -29.8043 -76.5383 85.132 177.908 -40.9112 41.3042 -177.515 -68.7881 72.3927 -17.3676 165.0685 178.3186 0.7547 -165.8783 15.1948 -1.1342 179.9389 78.7845 -44.0117 -162.1278 -63.5037 173.7001 55.584 157.4787 39.2579 -83.2519 -60.5253 -178.746 58.7441 0.9958 179.9702 -178.2698 -0.494 -60.0394 123.2023 116.922 -59.8364 177.4542 -0.1817 -0.0585 -177.6944 -177.5539 2.3565 -0.7858 179.1246 177.771 -2.83 0.9347 -179.6663 0.0308 179.9544 -179.8793 0.0443 -0.331 179.5222 -179.7293 0.1239 0.5719 -179.3516 -179.2386 0.8378 -0.4215 179.7257 179.3869 -0.4659 -174.1499 -53.3088 65.4843 6.0459 126.887 -114.3199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00005 0.00225 0.00300 0.00407 0.00754 0.00948 0.01209 0.01266 0.01628 0.01690 0.01749 0.01906 0.02063 0.02233 0.02318 0.02526 0.02624 0.02794 0.02893 0.03267 0.04475 0.05400 0.05555 0.05772 0.05928 0.05970 0.06058 0.06146 0.08422 0.09320 0.09355 0.11429 0.11662 0.11876 0.12006 0.12128 0.12373 0.12590 0.12761 0.13427 0.13866 0.14436 0.14756 0.16541 0.17028 0.17233 0.17364 0.17791 0.18090 0.18331 0.18840 0.19247 0.19268 0.19404 0.19611 0.19858 0.20035 0.20887 0.22599 0.25210 0.27320 0.28813 0.30537 0.31311 0.32841 0.32884 0.33048 0.33275 0.33546 0.34095 0.34254 0.34290 0.34995 0.35285 0.35374 0.35430 0.35491 0.35583 0.35822 0.36040 0.36197 0.38127 0.38620 0.41179 0.41601 0.42510 0.43755 0.45755 0.46159 0.46454 0.50291 0.55440 0.57004 0.62000 0.63746 1.22318 Angle between quadratic step and forces= 85.48 degrees. 1 2 3 0.00078441 0.00000104 0.00000000 0.00000101 0.00000000 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 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 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 3.27058 2.73185 2.73857 3.40590 3.08886 2.63794 2.62406 2.79172 2.79229 2.49596 2.55369 2.18207 2.77653 2.61201 2.64772 2.64220 2.67728 2.62374 2.04575 2.63162 2.04819 2.06880 2.05520 2.05954 2.06012 2.05460 2.06594 2.65015 2.64276 2.84649 2.05100 2.05025 2.06362 2.06801 2.06976 2.12988 1.83601 1.91761 1.78987 1.91167 1.85431 2.21188 2.17404 1.86211 2.03479 2.04769 1.99719 1.83731 2.22229 1.81113 2.24887 2.11989 2.08365 2.07829 1.94606 2.20172 2.13525 2.11142 2.20306 1.96797 2.09716 2.09043 2.09560 2.10048 2.09029 2.09237 1.94020 1.92798 1.86481 1.92516 1.90632 1.89784 1.86409 1.92874 1.93734 1.89938 1.91064 1.92237 2.06245 2.10117 2.11955 2.11589 2.08257 2.08473 2.11198 2.08310 2.08811 1.94757 1.93709 1.93263 1.88947 1.88534 1.86899 3.20912 3.13260 0.69724 -2.76426 2.94132 -0.52018 -1.33585 1.48583 3.10508 -0.71403 0.72089 -3.09822 -1.20058 1.26349 -0.30312 2.88099 3.11225 0.01317 -2.89512 0.26520 -0.01980 3.14053 1.37505 -0.76815 -2.82966 -1.10835 3.03164 0.97012 2.74852 0.68518 -1.45302 -1.05637 -3.11971 1.02528 0.01738 3.14107 -3.11139 -0.00862 -1.04788 2.15028 2.04067 -1.04434 3.09716 -0.00317 -0.00102 -3.10135 -3.09890 0.04113 -0.01371 3.12631 3.10269 -0.04939 0.01631 -3.13577 0.00054 3.14080 -3.13949 0.00077 -0.00578 3.13325 -3.13687 0.00216 0.00998 -3.13028 -3.12830 0.01462 -0.00736 3.13680 3.13089 -0.00813 -3.03949 -0.93041 1.14292 0.10552 2.21460 -1.99526 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 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 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00004 0.00006 0.00000 -0.00005 -0.00004 0.00004 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00003 -0.00000 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00005 0.00006 -0.00007 0.00007 0.00001 -0.00005 -0.00001 -0.00023 0.00022 -0.00023 0.00022 -0.00023 0.00022 -0.00012 -0.00018 -0.00014 -0.00020 -0.00014 -0.00021 0.00048 0.00035 0.00009 -0.00004 -0.00031 -0.00044 0.00007 -0.00006 -0.00058 -0.00061 -0.00061 -0.00049 -0.00052 -0.00052 0.00021 0.00020 0.00019 0.00012 0.00011 0.00010 -0.00006 0.00006 -0.00008 0.00004 -0.00017 -0.00018 -0.00001 -0.00001 0.00013 0.00000 -0.00000 -0.00013 -0.00003 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00003 -0.00000 -0.00001 -0.00002 -0.00004 -0.00019 -0.00021 0.00002 0.00003 0.00019 0.00020 -0.00282 -0.00296 -0.00293 -0.00300 -0.00313 -0.00311 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 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 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00004 0.00006 0.00000 -0.00005 -0.00004 0.00004 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00003 -0.00000 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00005 0.00006 -0.00007 0.00007 0.00001 -0.00005 -0.00001 -0.00023 0.00022 -0.00023 0.00022 -0.00023 0.00022 -0.00012 -0.00018 -0.00014 -0.00020 -0.00014 -0.00021 0.00048 0.00035 0.00009 -0.00004 -0.00031 -0.00044 0.00007 -0.00006 -0.00058 -0.00061 -0.00061 -0.00049 -0.00052 -0.00052 0.00021 0.00020 0.00019 0.00012 0.00011 0.00010 -0.00006 0.00006 -0.00008 0.00004 -0.00017 -0.00018 -0.00001 -0.00001 0.00013 0.00000 -0.00000 -0.00013 -0.00003 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00003 -0.00000 -0.00001 -0.00002 -0.00004 -0.00019 -0.00021 0.00002 0.00003 0.00019 0.00020 -0.00282 -0.00296 -0.00293 -0.00300 -0.00313 -0.00311 3.27058 2.73185 2.73857 3.40595 3.08881 2.63794 2.62404 2.79174 2.79231 2.49595 2.55367 2.18207 2.77653 2.61201 2.64773 2.64219 2.67729 2.62374 2.04575 2.63162 2.04819 2.06880 2.05519 2.05954 2.06012 2.05459 2.06593 2.65015 2.64276 2.84649 2.05100 2.05025 2.06361 2.06803 2.06974 2.12988 1.83600 1.91762 1.78988 1.91168 1.85429 2.21192 2.17410 1.86212 2.03474 2.04765 1.99723 1.83730 2.22233 1.81111 2.24885 2.11988 2.08365 2.07829 1.94606 2.20172 2.13525 2.11143 2.20304 1.96798 2.09716 2.09043 2.09559 2.10047 2.09030 2.09237 1.94023 1.92796 1.86479 1.92518 1.90629 1.89786 1.86408 1.92871 1.93734 1.89940 1.91062 1.92240 2.06245 2.10118 2.11955 2.11588 2.08257 2.08473 2.11198 2.08310 2.08810 1.94755 1.93703 1.93269 1.88940 1.88541 1.86900 3.20907 3.13259 0.69701 -2.76405 2.94109 -0.51997 -1.33607 1.48605 3.10496 -0.71422 0.72076 -3.09842 -1.20072 1.26329 -0.30264 2.88134 3.11234 0.01313 -2.89543 0.26476 -0.01973 3.14046 1.37447 -0.76876 -2.83028 -1.10884 3.03112 0.96960 2.74873 0.68539 -1.45283 -1.05625 -3.11959 1.02538 0.01732 3.14113 -3.11148 -0.00859 -1.04805 2.15011 2.04067 -1.04436 3.09729 -0.00317 -0.00102 -3.10148 -3.09893 0.04113 -0.01374 3.12633 3.10271 -0.04938 0.01633 -3.13576 0.00056 3.14084 -3.13950 0.00078 -0.00579 3.13323 -3.13687 0.00215 0.00996 -3.13031 -3.12850 0.01441 -0.00734 3.13683 3.13108 -0.00793 -3.04231 -0.93337 1.13998 0.10252 2.21146 -1.99837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.005245 0.000784 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.705551e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 577 A 556 A 556 891 577 84 84 2047.1489603107 34 34 34 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 -0.0453524202 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.578041 0.000000 5.905978 1.445631 0.000000 6.402437 1.449188 2.532270 0.000000 3.881027 1.802326 2.589234 2.546328 0.000000 6.016371 1.634554 2.523481 2.521056 2.751060 0.000000 2.688670 3.953830 4.815818 4.295475 2.239896 4.544605 0.000000 6.124267 4.051108 5.348447 3.198461 3.593836 4.634187 3.436046 0.000000 2.780897 2.864679 3.146712 3.881948 1.395936 3.531622 2.276336 4.761042 0.000000 3.336217 3.398797 3.065156 4.671196 2.568032 3.942506 3.701547 6.129552 1.469277 0.000000 3.783266 2.831295 3.877516 2.990095 1.388594 3.570997 1.320804 2.569983 2.233897 3.667934 0.000000 1.730716 3.936006 4.454174 4.680695 2.185795 4.495227 1.351352 4.612051 1.382218 2.572391 2.123873 0.000000 4.339406 3.714990 2.879797 4.894451 3.258780 4.580190 4.651091 6.750848 2.504143 1.401113 4.458860 3.627980 0.000000 3.509557 4.351769 4.053073 5.718035 3.634313 4.420193 4.459604 7.086625 2.475825 1.398194 4.612659 3.234174 2.412920 0.000000 6.301631 2.648687 3.866698 2.937539 3.305223 1.477315 4.500517 4.036498 4.201292 4.945182 3.566626 4.790526 5.784063 5.337383 0.000000 5.827921 2.659403 2.955940 3.872485 3.358371 1.477617 5.010912 5.870798 3.569739 3.523527 4.343267 4.595751 4.273778 3.555664 2.484243 0.000000 5.393903 5.541737 4.605089 6.904655 5.277177 5.849283 6.477812 8.870702 4.287947 2.819488 6.474004 5.242164 2.431785 2.429322 7.089499 4.942202 0.000000 5.256389 4.818142 3.754474 6.055962 4.589046 5.489436 5.959280 8.111728 3.772165 2.417739 5.819497 4.837109 1.388421 2.778275 6.790865 4.912298 1.402399 0.000000 4.604104 5.324980 4.712922 6.738836 4.865813 5.359004 5.816788 8.395954 3.758443 2.421123 5.942099 4.555923 2.782893 1.392591 6.418487 4.306031 1.398486 2.402963 0.000000 6.733102 6.880279 5.821741 8.236622 6.757992 7.112795 7.975719 10.348378 5.794237 4.325668 7.975472 6.722641 3.808114 3.816179 8.394383 6.105654 1.506299 2.524450 2.534238 0.000000 5.062526 3.282724 4.535089 2.788904 2.501272 3.962553 2.398709 1.154704 3.612196 4.999407 1.416755 3.490055 5.674717 5.958563 3.592730 5.060364 7.765950 7.040486 7.274326 9.253891 0.000000 4.699948 3.518380 2.665565 4.456357 3.124461 4.714199 4.593284 6.335149 2.723991 2.154400 4.255080 3.795811 1.082565 3.395185 5.892015 4.733559 3.409905 2.146122 3.865437 4.669908 5.327836 0.000000 3.248517 4.634961 4.641425 5.947212 3.789760 4.428240 4.244779 6.956166 2.679326 2.152752 4.537832 3.102800 3.396840 1.083854 5.081512 3.514663 3.407538 3.862122 2.148980 4.681996 5.852790 4.293380 0.000000 5.520906 3.062633 4.314656 3.448263 3.082736 2.132804 3.772228 3.808080 3.798166 4.705451 3.077619 4.115470 5.739792 5.010369 1.094762 2.792038 7.032250 6.807368 6.210252 8.397061 3.248531 5.918001 4.585982 0.000000 6.824330 2.781334 4.115791 2.496420 3.550096 2.118670 4.688490 3.383922 4.689305 5.575341 3.595657 5.213589 6.289213 6.158573 1.087564 3.415775 7.836779 7.379084 7.270828 9.165503 3.212321 6.217278 5.975155 1.790970 0.000000 7.102640 3.535664 4.580020 3.855725 4.322388 2.074478 5.476166 4.977502 5.091506 5.674849 4.623896 5.695245 6.526711 5.867053 1.089863 2.663123 7.556996 7.403084 6.832680 8.764825 4.630850 6.730004 5.538569 1.781016 1.769784 0.000000 6.748223 3.530596 3.838781 4.568157 4.378299 2.074421 5.928751 6.524852 4.628933 4.552538 5.254154 5.577997 5.280411 4.402368 2.700946 1.090168 5.669287 5.783374 4.998458 6.683084 5.828427 5.768290 4.252033 3.139737 3.652806 2.418783 0.000000 5.980642 2.767979 2.494710 4.112303 3.567969 2.119231 5.426154 6.470666 3.610957 3.171763 4.772615 4.824380 3.630838 3.234517 3.418110 1.087245 4.125065 4.070269 3.723063 5.211122 5.602242 4.142145 3.502574 3.777989 4.224793 3.652191 1.770748 0.000000 4.978733 3.108883 3.518348 4.345129 3.190602 2.129893 4.435717 5.826392 3.093575 3.126260 4.031878 3.917002 4.171922 2.929983 2.752959 1.093247 4.749275 4.862426 3.856989 5.989363 4.923219 4.757073 2.627092 2.613604 3.767323 3.019940 1.782753 1.787728 0.000000 6.143064 5.391097 4.168368 6.510931 5.317856 6.202925 6.762893 8.717752 4.642074 3.397121 6.551045 5.708437 2.140474 3.863584 7.562908 5.730656 2.154352 1.085345 3.388734 2.721140 7.693126 2.462365 4.947435 7.669396 8.067770 8.184321 6.571420 4.814483 5.808465 0.000000 5.123310 6.178768 5.640424 7.609945 5.736060 5.989344 6.534357 9.180718 4.618904 3.399054 6.740499 5.276698 3.867807 2.144212 6.951351 4.774642 2.152580 3.390295 1.084948 2.742211 8.067543 4.950355 2.464448 6.697364 7.883741 7.237496 5.291309 4.277221 4.246065 4.291070 0.000000 6.952152 7.507583 6.563225 8.911967 7.321688 7.548667 8.393174 10.904460 6.281271 4.842064 8.485703 7.105846 4.591161 4.035539 8.744935 6.396217 2.161441 3.433624 2.646093 1.092018 9.795622 5.542380 4.711092 8.681428 9.597872 9.029355 6.869379 5.588514 6.173727 3.778378 2.399608 0.000000 6.997141 7.506437 6.401722 8.801447 7.271912 7.916512 8.381458 10.839235 6.267878 4.828826 8.446548 7.114731 4.128938 4.480673 9.208428 7.012447 2.155756 2.798254 3.291814 1.094341 9.738600 4.859173 5.386805 9.184312 9.925585 9.655327 7.660661 6.114810 6.876930 2.695591 3.560119 1.771698 0.000000 7.545162 6.900023 5.727600 8.226446 7.058608 7.091191 8.515857 10.603423 6.265676 4.814465 8.356567 7.333170 4.173809 4.421568 8.445397 6.099053 2.153270 2.874403 3.219060 1.095271 9.554175 4.933353 5.302254 8.586356 9.187569 8.748833 6.581669 5.112360 6.170123 2.845913 3.445062 1.769805 1.761106 0.000000 C13H13ClN4O2S 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 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6529,3.5619,.434;1.3882,-1.5454,-.4952;.194,-2.074,-1.1153;2.6943,-1.6729,-1.11;1.1478,.2403,-.4529;1.4676,-2.0332,1.0628;1.7095,2.3689,-.0401;4.6904,.7923,-.6995;-.0387,.9163,-.1635;-1.4022,.3689,-.1773;2.173,1.1709,-.3473;.3723,2.2138,.0776;-1.9597,-.1757,-1.3416;-2.1866,.4523,.977;2.6606,-1.6141,1.8268;.211,-2.0274,1.8402;-4.0589,-.5752,-.1808;-3.2685,-.6394,-1.3374;-3.4973,-.0181,.9725;-5.471,-1.0994,-.1928;3.552,.9224,-.5563;-1.367,-.2326,-2.2458;-1.7683,.8766,1.8824;2.5737,-.5737,2.1562;3.5602,-1.7473,1.2303;2.7204,-2.2633,2.7002;.347,-2.7281,2.6642;-.619,-2.3661,1.225;.0018,-1.0315,2.2395;-3.687,-1.058,-2.2471;-4.089,.0475,1.8796;-5.9867,-.8862,.7458;-6.0474,-.6542,-1.0096;-5.4806,-2.1839,-.346; 0.3912132 0.2208145 0.1671126 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= 556 RedAO= T EigKep= 1.05D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.79D-07 NBFU= 554 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1731.29447001516 -1731.29447002 1 1.726078714831e+03 -8.165400095292e+03 2.660921380313e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246046882 LenY= 4245713376 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10497 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= 820000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.95D-14 1.00D-09 XBig12= 3.71D+02 1.16D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.95D-14 1.00D-09 XBig12= 8.68D+01 1.60D+00. 102 vectors produced by pass 2 Test12= 3.95D-14 1.00D-09 XBig12= 3.47D+00 1.90D-01. 102 vectors produced by pass 3 Test12= 3.95D-14 1.00D-09 XBig12= 2.85D-02 1.20D-02. 102 vectors produced by pass 4 Test12= 3.95D-14 1.00D-09 XBig12= 9.82D-05 5.79D-04. 95 vectors produced by pass 5 Test12= 3.95D-14 1.00D-09 XBig12= 2.14D-07 3.72D-05. 48 vectors produced by pass 6 Test12= 3.95D-14 1.00D-09 XBig12= 3.64D-10 1.29D-06. 6 vectors produced by pass 7 Test12= 3.95D-14 1.00D-09 XBig12= 5.89D-13 8.46D-08. 1 vectors produced by pass 8 Test12= 3.95D-14 1.00D-09 XBig12= 9.56D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 660 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.732 19.636 265.297 -15.870 15.824 243.475 448.430 17.104 300.149 -21.958 26.533 288.673 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT70532S 2022-06-15T18:44:15.000 -101.57425 -89.12380 -19.16485 -19.16437 -14.42298 -14.38895 -14.35108 -14.34028 -10.29633 -10.27498 -10.25617 -10.24212 -10.21469 -10.21391 -10.20144 -10.19224 -10.18597 -10.18502 -10.17762 -10.17665 -10.16358 -9.48883 -8.18304 -7.25367 -7.24351 -7.24319 -6.14649 -6.14514 -6.14439 -1.17983 -1.06798 -1.06492 -0.97725 -0.93852 -0.93373 -0.88672 -0.86850 -0.81057 -0.77457 -0.75691 -0.74970 -0.74039 -0.70955 -0.68204 -0.64303 -0.62998 -0.61662 -0.58742 -0.57881 -0.55492 -0.54000 -0.52382 -0.51448 -0.49731 -0.48135 -0.47320 -0.47084 -0.46897 -0.46604 -0.43209 -0.43060 -0.42877 -0.42302 -0.41838 -0.40449 -0.40404 -0.40004 -0.39396 -0.38738 -0.38327 -0.37961 -0.37531 -0.36555 -0.36321 -0.35781 -0.35079 -0.34815 -0.33719 -0.33248 -0.32534 -0.29434 -0.27077 -0.26454 -0.24289 -0.07725 -0.03202 -0.02362 -0.02026 -0.01117 -0.00175 0.00686 0.01168 0.01334 0.01898 0.02278 0.02912 0.03315 0.03838 0.04056 0.04368 0.04854 0.05215 0.05616 0.05831 0.06163 0.06386 0.06604 0.07110 0.07599 0.07929 0.08125 0.08411 0.08825 0.09135 0.09851 0.09990 0.10557 0.10584 0.11007 0.11175 0.11600 0.11763 0.12256 0.12676 0.12711 0.13306 0.13466 0.14057 0.14489 0.14697 0.15131 0.15599 0.16096 0.16363 0.16380 0.16988 0.17437 0.17792 0.18109 0.18291 0.18353 0.18686 0.18943 0.19568 0.19893 0.20552 0.20682 0.20840 0.20945 0.21360 0.21958 0.22292 0.22669 0.23082 0.23200 0.23331 0.23430 0.24006 0.24129 0.24467 0.24918 0.25077 0.25307 0.25809 0.25946 0.26292 0.26407 0.26902 0.27179 0.27346 0.27702 0.27997 0.28126 0.28738 0.29070 0.29369 0.29932 0.30178 0.30554 0.30788 0.31262 0.31614 0.31996 0.32496 0.32898 0.33047 0.33492 0.33979 0.34107 0.34622 0.35089 0.36326 0.36377 0.36946 0.37557 0.37860 0.39158 0.39650 0.39873 0.40854 0.41319 0.42200 0.42302 0.43768 0.44468 0.45309 0.45629 0.46614 0.47544 0.48027 0.49068 0.49390 0.50628 0.51617 0.53223 0.54004 0.54728 0.55282 0.55902 0.56561 0.56847 0.57706 0.58492 0.59126 0.59601 0.59972 0.60288 0.60634 0.61419 0.61776 0.63025 0.63448 0.63689 0.64689 0.65999 0.66317 0.67239 0.67521 0.67993 0.68787 0.69285 0.69579 0.70092 0.70477 0.71153 0.72015 0.72375 0.72771 0.73023 0.73805 0.74569 0.75093 0.75784 0.75947 0.77061 0.78185 0.78636 0.79049 0.79714 0.81233 0.82155 0.84069 0.84759 0.85160 0.85538 0.85969 0.86865 0.87473 0.88393 0.88748 0.89670 0.90038 0.90949 0.91477 0.91983 0.92369 0.93407 0.94590 0.95121 0.95623 0.96376 0.97591 0.98021 0.98569 0.98769 0.99819 1.00302 1.00876 1.02256 1.02567 1.03022 1.03594 1.05291 1.05890 1.06982 1.07411 1.08161 1.08567 1.10034 1.11530 1.12449 1.12860 1.14758 1.15512 1.16532 1.17891 1.18389 1.18604 1.19754 1.20318 1.21722 1.23949 1.24601 1.26188 1.27270 1.28777 1.31640 1.32276 1.33493 1.35069 1.36101 1.37330 1.37832 1.39107 1.39527 1.41047 1.42562 1.43251 1.44706 1.46021 1.46806 1.47226 1.49940 1.51246 1.52088 1.52921 1.53763 1.54454 1.55134 1.55694 1.56883 1.57210 1.57815 1.58917 1.59296 1.60047 1.60480 1.61395 1.63650 1.64181 1.66062 1.67011 1.67317 1.67521 1.68615 1.69159 1.70424 1.71409 1.72237 1.74156 1.75232 1.76580 1.78046 1.78685 1.79669 1.80753 1.81982 1.82561 1.84647 1.85389 1.86689 1.87013 1.88542 1.89757 1.92777 1.94555 1.94683 1.95506 1.96194 1.97463 1.98576 2.00871 2.02038 2.04089 2.04756 2.06066 2.07415 2.08090 2.08556 2.09296 2.10122 2.10407 2.11001 2.11894 2.13973 2.15009 2.17616 2.18380 2.19876 2.22138 2.24139 2.25126 2.26408 2.29991 2.30922 2.33246 2.35675 2.37151 2.38643 2.41814 2.42766 2.43041 2.43969 2.44314 2.45448 2.45715 2.46156 2.52192 2.53316 2.53520 2.53816 2.54253 2.55156 2.55814 2.57816 2.58414 2.59281 2.60304 2.61966 2.62690 2.64162 2.64879 2.66799 2.67950 2.69758 2.71082 2.71298 2.72471 2.73373 2.74088 2.74278 2.74543 2.75305 2.75880 2.77266 2.78113 2.79017 2.80459 2.81296 2.82848 2.84653 2.84765 2.85374 2.85706 2.86356 2.87655 2.89377 2.90022 2.92355 2.92757 2.93968 2.95587 2.96577 2.97584 2.97858 2.99044 3.00327 3.02373 3.02999 3.05656 3.08193 3.09364 3.11440 3.13398 3.15845 3.16458 3.18907 3.22255 3.22586 3.30341 3.37222 3.38869 3.43873 3.45592 3.48061 3.49106 3.52180 3.59170 3.59666 3.59849 3.64580 3.65909 3.70554 3.77071 3.78100 3.78725 3.79976 3.81070 3.81750 3.84280 3.88347 3.93534 3.95905 3.99774 4.00343 4.04068 4.04925 4.15650 4.16697 4.26550 4.38527 4.41557 4.50306 4.51660 4.63762 4.72948 4.77255 4.85045 5.03649 5.05867 5.07488 5.12310 5.15241 5.24719 5.33460 8.22235 9.80722 17.34405 17.40897 17.58073 23.63390 23.73338 23.80735 23.92752 23.93948 23.94568 23.96174 23.98178 24.02877 24.08549 24.10499 24.18586 24.49227 25.87944 26.16697 26.76600 35.43147 35.47038 35.66752 35.88358 49.86426 49.90123 189.34741 215.80594 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 Cl S O O N N N N 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 0.451973 0.500242 -0.171920 -0.162249 -0.029593 -0.155157 0.022146 -0.257528 0.927589 0.291308 1.298175 -0.657796 0.045073 -0.609952 -0.439908 -0.469242 0.509354 -0.310718 -1.044460 -0.526411 -1.571304 0.164199 0.160086 0.204250 0.209973 0.193650 0.195387 0.214818 0.201345 0.157053 0.153799 0.155171 0.171759 0.178889 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 Cl S O O N N N N C C C C C C C C C C C C C 0.451973 0.500242 -0.171920 -0.162249 -0.029593 -0.155157 0.022146 -0.257528 0.927589 0.291308 1.298175 -0.657796 0.209272 -0.449866 0.167966 0.142307 0.509354 -0.153666 -0.890661 -0.020592 -1.571304 0.00000 -3.05674677e+00 -1.64997694e+00 2.51573708e+00 4.04731512e+02 1.96358103e+01 2.65296980e+02 -1.58696520e+01 1.58235756e+01 2.43475272e+02 -0.0019 -0.0011 0.0016 9.9108 12.6005 22.2603 25.4269 34.9316 40.0446 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3239 34.6670 39.6724 49.0821 66.6052 90.3097 95.2930 139.9839 147.2561 157.5273 158.6528 171.0711 202.0741 221.3129 235.3764 258.3750 271.7418 280.0827 309.2533 340.6138 343.4893 362.3329 390.0704 414.7638 419.4837 429.2264 474.1793 492.3404 497.2394 515.6813 523.4579 534.6951 608.8951 647.3919 662.0025 690.7563 703.6727 714.7593 736.7669 748.4635 816.6338 841.1444 857.4459 941.8540 977.7994 994.0576 998.0981 1015.0599 1039.8151 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96 C1[X(C13H13ClN4O2S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6826999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/cyazofamid/octan #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction cyazofamid CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 2 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 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 577 A 556 A 556 891 577 84 84 2047.1489603107 34 34 34 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 -0.0453524202 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.578041 0.000000 5.905978 1.445631 0.000000 6.402437 1.449188 2.532270 0.000000 3.881027 1.802326 2.589234 2.546328 0.000000 6.016371 1.634554 2.523481 2.521056 2.751060 0.000000 2.688670 3.953830 4.815818 4.295475 2.239896 4.544605 0.000000 6.124267 4.051108 5.348447 3.198461 3.593836 4.634187 3.436046 0.000000 2.780897 2.864679 3.146712 3.881948 1.395936 3.531622 2.276336 4.761042 0.000000 3.336217 3.398797 3.065156 4.671196 2.568032 3.942506 3.701547 6.129552 1.469277 0.000000 3.783266 2.831295 3.877516 2.990095 1.388594 3.570997 1.320804 2.569983 2.233897 3.667934 0.000000 1.730716 3.936006 4.454174 4.680695 2.185795 4.495227 1.351352 4.612051 1.382218 2.572391 2.123873 0.000000 4.339406 3.714990 2.879797 4.894451 3.258780 4.580190 4.651091 6.750848 2.504143 1.401113 4.458860 3.627980 0.000000 3.509557 4.351769 4.053073 5.718035 3.634313 4.420193 4.459604 7.086625 2.475825 1.398194 4.612659 3.234174 2.412920 0.000000 6.301631 2.648687 3.866698 2.937539 3.305223 1.477315 4.500517 4.036498 4.201292 4.945182 3.566626 4.790526 5.784063 5.337383 0.000000 5.827921 2.659403 2.955940 3.872485 3.358371 1.477617 5.010912 5.870798 3.569739 3.523527 4.343267 4.595751 4.273778 3.555664 2.484243 0.000000 5.393903 5.541737 4.605089 6.904655 5.277177 5.849283 6.477812 8.870702 4.287947 2.819488 6.474004 5.242164 2.431785 2.429322 7.089499 4.942202 0.000000 5.256389 4.818142 3.754474 6.055962 4.589046 5.489436 5.959280 8.111728 3.772165 2.417739 5.819497 4.837109 1.388421 2.778275 6.790865 4.912298 1.402399 0.000000 4.604104 5.324980 4.712922 6.738836 4.865813 5.359004 5.816788 8.395954 3.758443 2.421123 5.942099 4.555923 2.782893 1.392591 6.418487 4.306031 1.398486 2.402963 0.000000 6.733102 6.880279 5.821741 8.236622 6.757992 7.112795 7.975719 10.348378 5.794237 4.325668 7.975472 6.722641 3.808114 3.816179 8.394383 6.105654 1.506299 2.524450 2.534238 0.000000 5.062526 3.282724 4.535089 2.788904 2.501272 3.962553 2.398709 1.154704 3.612196 4.999407 1.416755 3.490055 5.674717 5.958563 3.592730 5.060364 7.765950 7.040486 7.274326 9.253891 0.000000 4.699948 3.518380 2.665565 4.456357 3.124461 4.714199 4.593284 6.335149 2.723991 2.154400 4.255080 3.795811 1.082565 3.395185 5.892015 4.733559 3.409905 2.146122 3.865437 4.669908 5.327836 0.000000 3.248517 4.634961 4.641425 5.947212 3.789760 4.428240 4.244779 6.956166 2.679326 2.152752 4.537832 3.102800 3.396840 1.083854 5.081512 3.514663 3.407538 3.862122 2.148980 4.681996 5.852790 4.293380 0.000000 5.520906 3.062633 4.314656 3.448263 3.082736 2.132804 3.772228 3.808080 3.798166 4.705451 3.077619 4.115470 5.739792 5.010369 1.094762 2.792038 7.032250 6.807368 6.210252 8.397061 3.248531 5.918001 4.585982 0.000000 6.824330 2.781334 4.115791 2.496420 3.550096 2.118670 4.688490 3.383922 4.689305 5.575341 3.595657 5.213589 6.289213 6.158573 1.087564 3.415775 7.836779 7.379084 7.270828 9.165503 3.212321 6.217278 5.975155 1.790970 0.000000 7.102640 3.535664 4.580020 3.855725 4.322388 2.074478 5.476166 4.977502 5.091506 5.674849 4.623896 5.695245 6.526711 5.867053 1.089863 2.663123 7.556996 7.403084 6.832680 8.764825 4.630850 6.730004 5.538569 1.781016 1.769784 0.000000 6.748223 3.530596 3.838781 4.568157 4.378299 2.074421 5.928751 6.524852 4.628933 4.552538 5.254154 5.577997 5.280411 4.402368 2.700946 1.090168 5.669287 5.783374 4.998458 6.683084 5.828427 5.768290 4.252033 3.139737 3.652806 2.418783 0.000000 5.980642 2.767979 2.494710 4.112303 3.567969 2.119231 5.426154 6.470666 3.610957 3.171763 4.772615 4.824380 3.630838 3.234517 3.418110 1.087245 4.125065 4.070269 3.723063 5.211122 5.602242 4.142145 3.502574 3.777989 4.224793 3.652191 1.770748 0.000000 4.978733 3.108883 3.518348 4.345129 3.190602 2.129893 4.435717 5.826392 3.093575 3.126260 4.031878 3.917002 4.171922 2.929983 2.752959 1.093247 4.749275 4.862426 3.856989 5.989363 4.923219 4.757073 2.627092 2.613604 3.767323 3.019940 1.782753 1.787728 0.000000 6.143064 5.391097 4.168368 6.510931 5.317856 6.202925 6.762893 8.717752 4.642074 3.397121 6.551045 5.708437 2.140474 3.863584 7.562908 5.730656 2.154352 1.085345 3.388734 2.721140 7.693126 2.462365 4.947435 7.669396 8.067770 8.184321 6.571420 4.814483 5.808465 0.000000 5.123310 6.178768 5.640424 7.609945 5.736060 5.989344 6.534357 9.180718 4.618904 3.399054 6.740499 5.276698 3.867807 2.144212 6.951351 4.774642 2.152580 3.390295 1.084948 2.742211 8.067543 4.950355 2.464448 6.697364 7.883741 7.237496 5.291309 4.277221 4.246065 4.291070 0.000000 6.952152 7.507583 6.563225 8.911967 7.321688 7.548667 8.393174 10.904460 6.281271 4.842064 8.485703 7.105846 4.591161 4.035539 8.744935 6.396217 2.161441 3.433624 2.646093 1.092018 9.795622 5.542380 4.711092 8.681428 9.597872 9.029355 6.869379 5.588514 6.173727 3.778378 2.399608 0.000000 6.997141 7.506437 6.401722 8.801447 7.271912 7.916512 8.381458 10.839235 6.267878 4.828826 8.446548 7.114731 4.128938 4.480673 9.208428 7.012447 2.155756 2.798254 3.291814 1.094341 9.738600 4.859173 5.386805 9.184312 9.925585 9.655327 7.660661 6.114810 6.876930 2.695591 3.560119 1.771698 0.000000 7.545162 6.900023 5.727600 8.226446 7.058608 7.091191 8.515857 10.603423 6.265676 4.814465 8.356567 7.333170 4.173809 4.421568 8.445397 6.099053 2.153270 2.874403 3.219060 1.095271 9.554175 4.933353 5.302254 8.586356 9.187569 8.748833 6.581669 5.112360 6.170123 2.845913 3.445062 1.769805 1.761106 0.000000 C13H13ClN4O2S 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 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6529,3.5619,.434;1.3882,-1.5454,-.4952;.194,-2.074,-1.1153;2.6943,-1.6729,-1.11;1.1478,.2403,-.4529;1.4676,-2.0332,1.0628;1.7095,2.3689,-.0401;4.6904,.7923,-.6995;-.0387,.9163,-.1635;-1.4022,.3689,-.1773;2.173,1.1709,-.3473;.3723,2.2138,.0776;-1.9597,-.1757,-1.3416;-2.1866,.4523,.977;2.6606,-1.6141,1.8268;.211,-2.0274,1.8402;-4.0589,-.5752,-.1808;-3.2685,-.6394,-1.3374;-3.4973,-.0181,.9725;-5.471,-1.0994,-.1928;3.552,.9224,-.5563;-1.367,-.2326,-2.2458;-1.7683,.8766,1.8824;2.5737,-.5737,2.1562;3.5602,-1.7473,1.2303;2.7204,-2.2633,2.7002;.347,-2.7281,2.6642;-.619,-2.3661,1.225;.0018,-1.0315,2.2395;-3.687,-1.058,-2.2471;-4.089,.0475,1.8796;-5.9867,-.8862,.7458;-6.0474,-.6542,-1.0096;-5.4806,-2.1839,-.346; 0.3912132 0.2208145 0.1671126 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= 556 RedAO= T EigKep= 1.05D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.79D-07 NBFU= 554 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1731.29447001511 -1731.29447001511 -0.000000000002 -1731.29447002 2 1.726078714769e+03 -8.165400096320e+03 2.660921381403e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246046882 LenY= 4245713376 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. PT1192.400S 2022-06-15T18:45:08.000 -101.57425 -89.12380 -19.16485 -19.16437 -14.42298 -14.38895 -14.35108 -14.34028 -10.29633 -10.27498 -10.25617 -10.24212 -10.21469 -10.21391 -10.20144 -10.19224 -10.18597 -10.18502 -10.17762 -10.17665 -10.16358 -9.48883 -8.18304 -7.25367 -7.24351 -7.24319 -6.14649 -6.14514 -6.14439 -1.17983 -1.06798 -1.06492 -0.97725 -0.93852 -0.93373 -0.88672 -0.86850 -0.81057 -0.77457 -0.75691 -0.74970 -0.74039 -0.70955 -0.68204 -0.64303 -0.62998 -0.61662 -0.58742 -0.57881 -0.55492 -0.54000 -0.52382 -0.51448 -0.49731 -0.48135 -0.47320 -0.47084 -0.46897 -0.46604 -0.43209 -0.43060 -0.42877 -0.42302 -0.41838 -0.40449 -0.40404 -0.40004 -0.39396 -0.38738 -0.38327 -0.37961 -0.37531 -0.36555 -0.36321 -0.35781 -0.35079 -0.34815 -0.33719 -0.33248 -0.32534 -0.29434 -0.27077 -0.26454 -0.24289 -0.07725 -0.03202 -0.02362 -0.02026 -0.01117 -0.00175 0.00686 0.01168 0.01334 0.01898 0.02278 0.02912 0.03315 0.03838 0.04056 0.04368 0.04854 0.05215 0.05616 0.05831 0.06163 0.06386 0.06604 0.07110 0.07599 0.07929 0.08125 0.08411 0.08825 0.09135 0.09851 0.09990 0.10557 0.10584 0.11007 0.11175 0.11600 0.11763 0.12256 0.12676 0.12711 0.13306 0.13466 0.14057 0.14489 0.14697 0.15131 0.15599 0.16096 0.16363 0.16380 0.16988 0.17437 0.17792 0.18109 0.18291 0.18353 0.18686 0.18943 0.19568 0.19893 0.20552 0.20682 0.20840 0.20945 0.21360 0.21958 0.22292 0.22669 0.23082 0.23200 0.23331 0.23430 0.24006 0.24129 0.24467 0.24918 0.25077 0.25307 0.25809 0.25946 0.26292 0.26407 0.26902 0.27179 0.27346 0.27702 0.27997 0.28126 0.28738 0.29070 0.29369 0.29932 0.30178 0.30554 0.30788 0.31262 0.31614 0.31996 0.32496 0.32898 0.33047 0.33492 0.33979 0.34107 0.34622 0.35089 0.36326 0.36377 0.36946 0.37557 0.37860 0.39158 0.39650 0.39873 0.40854 0.41319 0.42200 0.42302 0.43768 0.44468 0.45309 0.45629 0.46614 0.47544 0.48027 0.49068 0.49390 0.50628 0.51617 0.53223 0.54004 0.54728 0.55282 0.55902 0.56561 0.56847 0.57706 0.58492 0.59126 0.59601 0.59972 0.60288 0.60634 0.61419 0.61776 0.63025 0.63448 0.63689 0.64689 0.65999 0.66317 0.67239 0.67521 0.67993 0.68787 0.69285 0.69579 0.70092 0.70477 0.71153 0.72015 0.72375 0.72771 0.73023 0.73805 0.74569 0.75093 0.75784 0.75947 0.77061 0.78185 0.78636 0.79049 0.79714 0.81233 0.82155 0.84069 0.84759 0.85160 0.85538 0.85969 0.86865 0.87473 0.88393 0.88748 0.89670 0.90038 0.90949 0.91477 0.91983 0.92369 0.93407 0.94590 0.95121 0.95623 0.96376 0.97591 0.98021 0.98569 0.98769 0.99819 1.00302 1.00876 1.02256 1.02567 1.03022 1.03594 1.05291 1.05890 1.06982 1.07411 1.08161 1.08567 1.10034 1.11530 1.12449 1.12860 1.14758 1.15512 1.16532 1.17891 1.18389 1.18604 1.19754 1.20318 1.21722 1.23949 1.24601 1.26188 1.27270 1.28777 1.31640 1.32276 1.33493 1.35069 1.36101 1.37330 1.37832 1.39107 1.39527 1.41047 1.42562 1.43251 1.44706 1.46021 1.46806 1.47226 1.49940 1.51246 1.52088 1.52921 1.53763 1.54454 1.55134 1.55694 1.56883 1.57210 1.57815 1.58917 1.59296 1.60047 1.60480 1.61395 1.63650 1.64181 1.66062 1.67011 1.67317 1.67521 1.68615 1.69159 1.70424 1.71409 1.72237 1.74156 1.75232 1.76580 1.78046 1.78685 1.79669 1.80753 1.81982 1.82561 1.84647 1.85389 1.86689 1.87013 1.88542 1.89757 1.92777 1.94555 1.94683 1.95506 1.96194 1.97463 1.98576 2.00871 2.02038 2.04089 2.04756 2.06066 2.07415 2.08090 2.08556 2.09296 2.10122 2.10407 2.11001 2.11894 2.13973 2.15009 2.17616 2.18380 2.19876 2.22138 2.24139 2.25126 2.26408 2.29991 2.30922 2.33246 2.35675 2.37151 2.38643 2.41814 2.42766 2.43041 2.43969 2.44314 2.45448 2.45715 2.46156 2.52192 2.53316 2.53520 2.53816 2.54253 2.55156 2.55814 2.57816 2.58414 2.59281 2.60304 2.61966 2.62690 2.64162 2.64879 2.66799 2.67950 2.69758 2.71082 2.71298 2.72471 2.73373 2.74088 2.74278 2.74543 2.75305 2.75880 2.77266 2.78113 2.79017 2.80459 2.81296 2.82848 2.84653 2.84765 2.85374 2.85706 2.86356 2.87655 2.89377 2.90022 2.92355 2.92757 2.93968 2.95587 2.96577 2.97584 2.97858 2.99044 3.00327 3.02373 3.02999 3.05656 3.08193 3.09364 3.11440 3.13398 3.15845 3.16458 3.18907 3.22255 3.22586 3.30341 3.37222 3.38869 3.43873 3.45592 3.48061 3.49106 3.52180 3.59170 3.59666 3.59849 3.64580 3.65909 3.70554 3.77071 3.78100 3.78725 3.79976 3.81070 3.81750 3.84280 3.88347 3.93534 3.95905 3.99774 4.00343 4.04068 4.04925 4.15650 4.16697 4.26550 4.38527 4.41557 4.50306 4.51660 4.63762 4.72948 4.77255 4.85045 5.03649 5.05867 5.07488 5.12310 5.15241 5.24719 5.33460 8.22235 9.80722 17.34405 17.40897 17.58073 23.63390 23.73338 23.80735 23.92752 23.93948 23.94568 23.96174 23.98178 24.02877 24.08549 24.10499 24.18586 24.49227 25.87944 26.16697 26.76600 35.43147 35.47038 35.66752 35.88358 49.86426 49.90123 189.34741 215.80594 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 Cl S O O N N N N 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 0.451973 0.500242 -0.171920 -0.162249 -0.029593 -0.155157 0.022146 -0.257528 0.927589 0.291308 1.298175 -0.657795 0.045073 -0.609952 -0.439908 -0.469242 0.509354 -0.310718 -1.044460 -0.526411 -1.571304 0.164199 0.160086 0.204250 0.209973 0.193650 0.195387 0.214818 0.201345 0.157053 0.153799 0.155171 0.171759 0.178889 -0.00000 -7.7695 -4.1938 6.3944 10.9014 -154.0048 -150.2495 -125.7152 -4.1304 13.3784 -10.2107 -10.6817 -6.9263 17.6080 -4.1304 13.3784 -10.2107 -235.0048 -45.5049 21.2772 -16.4949 -55.4186 51.4817 -5.3175 -17.4828 25.0141 -21.9625 -6050.5458 -2661.6448 -835.1875 -81.1234 213.0344 -104.1470 -41.1921 41.5936 -31.3603 -1399.5814 -1024.7957 -551.7285 -4.4554 30.9506 -27.3025 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ20 APULGAR 2022-06-15T00:00:00.000 0 Wavefunction cyazofamid CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1731.29447 RMSD=3.892e-09 Dipole=2.5515663,1.842096,2.9139748 Quadrupole=-5.2843667,-7.3127377,12.5971044,-2.2966105,-12.6530796,3.3251457 PG=C01 [X(C13H13Cl1N4O2S1)] 0 1.2610887279 -3.4054221212 0.0957989153 0 -1.5816865984 1.3593856413 -0.478467634 0 -0.4616746299 2.1477575006 -0.9409533757 0 -2.847748128 1.3351294406 -1.1831977259 0 -1.0345254021 -0.3537804879 -0.5970285366 0 -1.8453058686 1.6463648337 1.1089558123 0 -1.2388255628 -2.5794425755 -0.4493014858 0 -4.4018319986 -1.4603886066 -1.190598552 0 0.2312790577 -0.8497345398 -0.2801579138 0 1.4753577973 -0.0834650715 -0.1256435661 0 -1.8849018131 -1.4490186654 -0.6712268675 0 0.0400205482 -2.21665775 -0.2062120738 0 2.0020951331 0.6758514497 -1.1787836361 0 2.1865952337 -0.1649204086 1.0753778529 0 -2.9926359923 0.9490313408 1.7252508342 0 -0.6597517116 1.7630370683 1.9831424093 0 3.9195573424 1.2869702757 0.1862991083 0 3.2059829811 1.3488764171 -1.0193969661 0 3.3918175252 0.5160854391 1.2269675965 0 5.2153813584 2.0385188655 0.3442599054 0 -3.2698746162 -1.4131898882 -0.9674726759 0 1.4678425152 0.7350821699 -2.1184711933 0 1.7921080958 -0.7536187816 1.8954709721 0 -2.7456230512 -0.0927012157 1.95390126 0 -3.8614912349 0.9964004734 1.0728389306 0 -3.221448677 1.4752673299 2.6518151572 0 -0.9692813928 2.332628323 2.8596254297 0 0.1356007195 2.3038629566 1.4761670626 0 -0.3049135408 0.7773597421 2.2957439104 0 3.601919112 1.9325072663 -1.8443711837 0 3.9264369906 0.4478608292 2.1685826055 0 5.699281244 1.8093959666 1.2960201805 0 5.9122489895 1.792146907 -0.4627462176 0 5.0441649677 3.1195280426 0.3027497382 Gaussian 16 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H13ClN4O2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2611,-3.4054,.0958;-1.5817,1.3594,-.4785;-.4617,2.1478,-.941;-2.8477,1.3351,-1.1832;-1.0345,-.3538,-.597;-1.8453,1.6464,1.109;-1.2388,-2.5794,-.4493;-4.4018,-1.4604,-1.1906;.2313,-.8497,-.2802;1.4754,-.0835,-.1256;-1.8849,-1.449,-.6712;.04,-2.2167,-.2062;2.0021,.6759,-1.1788;2.1866,-.1649,1.0754;-2.9926,.949,1.7253;-.6598,1.763,1.9831;3.9196,1.287,.1863;3.206,1.3489,-1.0194;3.3918,.5161,1.227;5.2154,2.0385,.3443;-3.2699,-1.4132,-.9675;1.4678,.7351,-2.1185;1.7921,-.7536,1.8955;-2.7456,-.0927,1.9539;-3.8615,.9964,1.0728;-3.2214,1.4753,2.6518;-.9693,2.3326,2.8596;.1356,2.3039,1.4762;-.3049,.7774,2.2957;3.6019,1.9325,-1.8444;3.9264,.4479,2.1686;5.6993,1.8094,1.296;5.9122,1.7921,-.4627;5.0442,3.1195,.3028; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/cyazofamid/octan #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum cyazofamid CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 2 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 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 577 A 556 A 556 891 577 84 84 2047.1489603107 34 34 34 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 -0.0453524202 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.578041 0.000000 5.905978 1.445631 0.000000 6.402437 1.449188 2.532270 0.000000 3.881027 1.802326 2.589234 2.546328 0.000000 6.016371 1.634554 2.523481 2.521056 2.751060 0.000000 2.688670 3.953830 4.815818 4.295475 2.239896 4.544605 0.000000 6.124267 4.051108 5.348447 3.198461 3.593836 4.634187 3.436046 0.000000 2.780897 2.864679 3.146712 3.881948 1.395936 3.531622 2.276336 4.761042 0.000000 3.336217 3.398797 3.065156 4.671196 2.568032 3.942506 3.701547 6.129552 1.469277 0.000000 3.783266 2.831295 3.877516 2.990095 1.388594 3.570997 1.320804 2.569983 2.233897 3.667934 0.000000 1.730716 3.936006 4.454174 4.680695 2.185795 4.495227 1.351352 4.612051 1.382218 2.572391 2.123873 0.000000 4.339406 3.714990 2.879797 4.894451 3.258780 4.580190 4.651091 6.750848 2.504143 1.401113 4.458860 3.627980 0.000000 3.509557 4.351769 4.053073 5.718035 3.634313 4.420193 4.459604 7.086625 2.475825 1.398194 4.612659 3.234174 2.412920 0.000000 6.301631 2.648687 3.866698 2.937539 3.305223 1.477315 4.500517 4.036498 4.201292 4.945182 3.566626 4.790526 5.784063 5.337383 0.000000 5.827921 2.659403 2.955940 3.872485 3.358371 1.477617 5.010912 5.870798 3.569739 3.523527 4.343267 4.595751 4.273778 3.555664 2.484243 0.000000 5.393903 5.541737 4.605089 6.904655 5.277177 5.849283 6.477812 8.870702 4.287947 2.819488 6.474004 5.242164 2.431785 2.429322 7.089499 4.942202 0.000000 5.256389 4.818142 3.754474 6.055962 4.589046 5.489436 5.959280 8.111728 3.772165 2.417739 5.819497 4.837109 1.388421 2.778275 6.790865 4.912298 1.402399 0.000000 4.604104 5.324980 4.712922 6.738836 4.865813 5.359004 5.816788 8.395954 3.758443 2.421123 5.942099 4.555923 2.782893 1.392591 6.418487 4.306031 1.398486 2.402963 0.000000 6.733102 6.880279 5.821741 8.236622 6.757992 7.112795 7.975719 10.348378 5.794237 4.325668 7.975472 6.722641 3.808114 3.816179 8.394383 6.105654 1.506299 2.524450 2.534238 0.000000 5.062526 3.282724 4.535089 2.788904 2.501272 3.962553 2.398709 1.154704 3.612196 4.999407 1.416755 3.490055 5.674717 5.958563 3.592730 5.060364 7.765950 7.040486 7.274326 9.253891 0.000000 4.699948 3.518380 2.665565 4.456357 3.124461 4.714199 4.593284 6.335149 2.723991 2.154400 4.255080 3.795811 1.082565 3.395185 5.892015 4.733559 3.409905 2.146122 3.865437 4.669908 5.327836 0.000000 3.248517 4.634961 4.641425 5.947212 3.789760 4.428240 4.244779 6.956166 2.679326 2.152752 4.537832 3.102800 3.396840 1.083854 5.081512 3.514663 3.407538 3.862122 2.148980 4.681996 5.852790 4.293380 0.000000 5.520906 3.062633 4.314656 3.448263 3.082736 2.132804 3.772228 3.808080 3.798166 4.705451 3.077619 4.115470 5.739792 5.010369 1.094762 2.792038 7.032250 6.807368 6.210252 8.397061 3.248531 5.918001 4.585982 0.000000 6.824330 2.781334 4.115791 2.496420 3.550096 2.118670 4.688490 3.383922 4.689305 5.575341 3.595657 5.213589 6.289213 6.158573 1.087564 3.415775 7.836779 7.379084 7.270828 9.165503 3.212321 6.217278 5.975155 1.790970 0.000000 7.102640 3.535664 4.580020 3.855725 4.322388 2.074478 5.476166 4.977502 5.091506 5.674849 4.623896 5.695245 6.526711 5.867053 1.089863 2.663123 7.556996 7.403084 6.832680 8.764825 4.630850 6.730004 5.538569 1.781016 1.769784 0.000000 6.748223 3.530596 3.838781 4.568157 4.378299 2.074421 5.928751 6.524852 4.628933 4.552538 5.254154 5.577997 5.280411 4.402368 2.700946 1.090168 5.669287 5.783374 4.998458 6.683084 5.828427 5.768290 4.252033 3.139737 3.652806 2.418783 0.000000 5.980642 2.767979 2.494710 4.112303 3.567969 2.119231 5.426154 6.470666 3.610957 3.171763 4.772615 4.824380 3.630838 3.234517 3.418110 1.087245 4.125065 4.070269 3.723063 5.211122 5.602242 4.142145 3.502574 3.777989 4.224793 3.652191 1.770748 0.000000 4.978733 3.108883 3.518348 4.345129 3.190602 2.129893 4.435717 5.826392 3.093575 3.126260 4.031878 3.917002 4.171922 2.929983 2.752959 1.093247 4.749275 4.862426 3.856989 5.989363 4.923219 4.757073 2.627092 2.613604 3.767323 3.019940 1.782753 1.787728 0.000000 6.143064 5.391097 4.168368 6.510931 5.317856 6.202925 6.762893 8.717752 4.642074 3.397121 6.551045 5.708437 2.140474 3.863584 7.562908 5.730656 2.154352 1.085345 3.388734 2.721140 7.693126 2.462365 4.947435 7.669396 8.067770 8.184321 6.571420 4.814483 5.808465 0.000000 5.123310 6.178768 5.640424 7.609945 5.736060 5.989344 6.534357 9.180718 4.618904 3.399054 6.740499 5.276698 3.867807 2.144212 6.951351 4.774642 2.152580 3.390295 1.084948 2.742211 8.067543 4.950355 2.464448 6.697364 7.883741 7.237496 5.291309 4.277221 4.246065 4.291070 0.000000 6.952152 7.507583 6.563225 8.911967 7.321688 7.548667 8.393174 10.904460 6.281271 4.842064 8.485703 7.105846 4.591161 4.035539 8.744935 6.396217 2.161441 3.433624 2.646093 1.092018 9.795622 5.542380 4.711092 8.681428 9.597872 9.029355 6.869379 5.588514 6.173727 3.778378 2.399608 0.000000 6.997141 7.506437 6.401722 8.801447 7.271912 7.916512 8.381458 10.839235 6.267878 4.828826 8.446548 7.114731 4.128938 4.480673 9.208428 7.012447 2.155756 2.798254 3.291814 1.094341 9.738600 4.859173 5.386805 9.184312 9.925585 9.655327 7.660661 6.114810 6.876930 2.695591 3.560119 1.771698 0.000000 7.545162 6.900023 5.727600 8.226446 7.058608 7.091191 8.515857 10.603423 6.265676 4.814465 8.356567 7.333170 4.173809 4.421568 8.445397 6.099053 2.153270 2.874403 3.219060 1.095271 9.554175 4.933353 5.302254 8.586356 9.187569 8.748833 6.581669 5.112360 6.170123 2.845913 3.445062 1.769805 1.761106 0.000000 C13H13ClN4O2S 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 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6529,3.5619,.434;1.3882,-1.5454,-.4952;.194,-2.074,-1.1153;2.6943,-1.6729,-1.11;1.1478,.2403,-.4529;1.4676,-2.0332,1.0628;1.7095,2.3689,-.0401;4.6904,.7923,-.6995;-.0387,.9163,-.1635;-1.4022,.3689,-.1773;2.173,1.1709,-.3473;.3723,2.2138,.0776;-1.9597,-.1757,-1.3416;-2.1866,.4523,.977;2.6606,-1.6141,1.8268;.211,-2.0274,1.8402;-4.0589,-.5752,-.1808;-3.2685,-.6394,-1.3374;-3.4973,-.0181,.9725;-5.471,-1.0994,-.1928;3.552,.9224,-.5563;-1.367,-.2326,-2.2458;-1.7683,.8766,1.8824;2.5737,-.5737,2.1562;3.5602,-1.7473,1.2303;2.7204,-2.2633,2.7002;.347,-2.7281,2.6642;-.619,-2.3661,1.225;.0018,-1.0315,2.2395;-3.687,-1.058,-2.2471;-4.089,.0475,1.8796;-5.9867,-.8862,.7458;-6.0474,-.6542,-1.0096;-5.4806,-2.1839,-.346; 0.3912132 0.2208145 0.1671126 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= 556 RedAO= T EigKep= 1.05D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.79D-07 NBFU= 554 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1731.29447001511 -1731.29447001516 -0.000000000054 -1731.29447002 2 1.726078714769e+03 -8.165400096320e+03 2.660921381403e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246046882 LenY= 4245713376 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 3.9749 311.92 0.3474 0.000 84 85 0.69695 -1731.14839423 2 Singlet-A 4.4762 276.98 0.0059 0.000 83 85 0.69442 3 Singlet-A 4.7014 263.72 0.1196 0.000 82 85 0.68459 4 Singlet-A 5.0642 244.82 0.1470 0.000 81 85 0.15661 82 86 0.13394 84 86 0.59303 84 87 0.22740 84 88 -0.19247 5 Singlet-A 5.1054 242.85 0.0003 0.000 81 85 -0.10992 83 85 -0.10984 83 86 -0.37432 84 86 -0.10487 84 87 0.50145 84 88 0.24002 6 Singlet-A 5.2019 238.34 0.0255 0.000 81 85 0.53896 83 86 -0.12930 84 87 -0.16598 84 88 0.38342 7 Singlet-A 5.3451 231.96 0.0850 0.000 80 85 -0.12595 81 85 0.39158 84 86 -0.28743 84 87 0.24799 84 88 -0.37656 8 Singlet-A 5.4399 227.91 0.0131 0.000 82 89 0.19370 84 89 0.64511 9 Singlet-A 5.6865 218.03 0.0178 0.000 78 85 0.12826 79 85 0.50262 80 85 0.44460 10 Singlet-A 5.7459 215.78 0.0446 0.000 82 87 0.33382 82 88 0.20352 83 86 0.38181 84 87 0.24613 84 88 0.23433 84 89 0.10191 84 90 -0.21817 PT29354.200S 2022-06-15T19:05:38.000 -101.57425 -89.12380 -19.16485 -19.16437 -14.42298 -14.38895 -14.35108 -14.34028 -10.29633 -10.27498 -10.25617 -10.24212 -10.21469 -10.21391 -10.20144 -10.19224 -10.18597 -10.18502 -10.17762 -10.17665 -10.16358 -9.48883 -8.18304 -7.25367 -7.24351 -7.24319 -6.14649 -6.14514 -6.14439 -1.17983 -1.06798 -1.06492 -0.97725 -0.93852 -0.93373 -0.88672 -0.86850 -0.81057 -0.77457 -0.75691 -0.74970 -0.74039 -0.70955 -0.68204 -0.64303 -0.62998 -0.61662 -0.58742 -0.57881 -0.55492 -0.54000 -0.52382 -0.51448 -0.49731 -0.48135 -0.47320 -0.47084 -0.46897 -0.46604 -0.43209 -0.43060 -0.42877 -0.42302 -0.41838 -0.40449 -0.40404 -0.40004 -0.39396 -0.38738 -0.38327 -0.37961 -0.37531 -0.36555 -0.36321 -0.35781 -0.35079 -0.34815 -0.33719 -0.33248 -0.32534 -0.29434 -0.27077 -0.26454 -0.24289 -0.07725 -0.03202 -0.02362 -0.02026 -0.01117 -0.00175 0.00686 0.01168 0.01334 0.01898 0.02278 0.02912 0.03315 0.03838 0.04056 0.04368 0.04854 0.05215 0.05616 0.05831 0.06163 0.06386 0.06604 0.07110 0.07599 0.07929 0.08125 0.08411 0.08825 0.09135 0.09851 0.09990 0.10557 0.10584 0.11007 0.11175 0.11600 0.11763 0.12256 0.12676 0.12711 0.13306 0.13466 0.14057 0.14489 0.14697 0.15131 0.15599 0.16096 0.16363 0.16380 0.16988 0.17437 0.17792 0.18109 0.18291 0.18353 0.18686 0.18943 0.19568 0.19893 0.20552 0.20682 0.20840 0.20945 0.21360 0.21958 0.22292 0.22669 0.23082 0.23200 0.23331 0.23430 0.24006 0.24129 0.24467 0.24918 0.25077 0.25307 0.25809 0.25946 0.26292 0.26407 0.26902 0.27179 0.27346 0.27702 0.27997 0.28126 0.28738 0.29070 0.29369 0.29932 0.30178 0.30554 0.30788 0.31262 0.31614 0.31996 0.32496 0.32898 0.33047 0.33492 0.33979 0.34107 0.34622 0.35089 0.36326 0.36377 0.36946 0.37557 0.37860 0.39158 0.39650 0.39873 0.40854 0.41319 0.42200 0.42302 0.43768 0.44468 0.45309 0.45629 0.46614 0.47544 0.48027 0.49068 0.49390 0.50628 0.51617 0.53223 0.54004 0.54728 0.55282 0.55902 0.56561 0.56847 0.57706 0.58492 0.59126 0.59601 0.59972 0.60288 0.60634 0.61419 0.61776 0.63025 0.63448 0.63689 0.64689 0.65999 0.66317 0.67239 0.67521 0.67993 0.68787 0.69285 0.69579 0.70092 0.70477 0.71153 0.72015 0.72375 0.72771 0.73023 0.73805 0.74569 0.75093 0.75784 0.75947 0.77061 0.78185 0.78636 0.79049 0.79714 0.81233 0.82155 0.84069 0.84759 0.85160 0.85538 0.85969 0.86865 0.87473 0.88393 0.88748 0.89670 0.90038 0.90949 0.91477 0.91983 0.92369 0.93407 0.94590 0.95121 0.95623 0.96376 0.97591 0.98021 0.98569 0.98769 0.99819 1.00302 1.00876 1.02256 1.02567 1.03022 1.03594 1.05291 1.05890 1.06982 1.07411 1.08161 1.08567 1.10034 1.11530 1.12449 1.12860 1.14758 1.15512 1.16532 1.17891 1.18389 1.18604 1.19754 1.20318 1.21722 1.23949 1.24601 1.26188 1.27270 1.28777 1.31640 1.32276 1.33493 1.35069 1.36101 1.37330 1.37832 1.39107 1.39527 1.41047 1.42562 1.43251 1.44706 1.46021 1.46806 1.47226 1.49940 1.51246 1.52088 1.52921 1.53763 1.54454 1.55134 1.55694 1.56883 1.57210 1.57815 1.58917 1.59296 1.60047 1.60480 1.61395 1.63650 1.64181 1.66062 1.67011 1.67317 1.67521 1.68615 1.69159 1.70424 1.71409 1.72237 1.74156 1.75232 1.76580 1.78046 1.78685 1.79669 1.80753 1.81982 1.82561 1.84647 1.85389 1.86689 1.87013 1.88542 1.89757 1.92777 1.94555 1.94683 1.95506 1.96194 1.97463 1.98576 2.00871 2.02038 2.04089 2.04756 2.06066 2.07415 2.08090 2.08556 2.09296 2.10122 2.10407 2.11001 2.11894 2.13973 2.15009 2.17616 2.18380 2.19876 2.22138 2.24139 2.25126 2.26408 2.29991 2.30922 2.33246 2.35675 2.37151 2.38643 2.41814 2.42766 2.43041 2.43969 2.44314 2.45448 2.45715 2.46156 2.52192 2.53316 2.53520 2.53816 2.54253 2.55156 2.55814 2.57816 2.58414 2.59281 2.60304 2.61966 2.62690 2.64162 2.64879 2.66799 2.67950 2.69758 2.71082 2.71298 2.72471 2.73373 2.74088 2.74278 2.74543 2.75305 2.75880 2.77266 2.78113 2.79017 2.80459 2.81296 2.82848 2.84653 2.84765 2.85374 2.85706 2.86356 2.87655 2.89377 2.90022 2.92355 2.92757 2.93968 2.95587 2.96577 2.97584 2.97858 2.99044 3.00327 3.02373 3.02999 3.05656 3.08193 3.09364 3.11440 3.13398 3.15845 3.16458 3.18907 3.22255 3.22586 3.30341 3.37222 3.38869 3.43873 3.45592 3.48061 3.49106 3.52180 3.59170 3.59666 3.59849 3.64580 3.65909 3.70554 3.77071 3.78100 3.78725 3.79976 3.81070 3.81750 3.84280 3.88347 3.93534 3.95905 3.99774 4.00343 4.04068 4.04925 4.15650 4.16697 4.26550 4.38527 4.41557 4.50306 4.51660 4.63762 4.72948 4.77255 4.85045 5.03649 5.05867 5.07488 5.12310 5.15241 5.24719 5.33460 8.22235 9.80722 17.34405 17.40897 17.58073 23.63390 23.73338 23.80735 23.92752 23.93948 23.94568 23.96174 23.98178 24.02877 24.08549 24.10499 24.18586 24.49227 25.87944 26.16697 26.76600 35.43147 35.47038 35.66752 35.88358 49.86426 49.90123 189.34741 215.80594 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 Cl S O O N N N N 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 0.451973 0.500242 -0.171920 -0.162249 -0.029593 -0.155157 0.022146 -0.257528 0.927589 0.291308 1.298175 -0.657796 0.045073 -0.609952 -0.439908 -0.469242 0.509354 -0.310718 -1.044460 -0.526411 -1.571304 0.164199 0.160086 0.204250 0.209973 0.193650 0.195387 0.214818 0.201345 0.157053 0.153799 0.155171 0.171759 0.178889 -0.00000 -7.7695 -4.1938 6.3944 10.9014 -154.0048 -150.2495 -125.7152 -4.1304 13.3784 -10.2107 -10.6817 -6.9263 17.6080 -4.1304 13.3784 -10.2107 -235.0048 -45.5049 21.2772 -16.4949 -55.4186 51.4817 -5.3175 -17.4828 25.0141 -21.9625 -6050.5458 -2661.6448 -835.1875 -81.1234 213.0344 -104.1470 -41.1921 41.5936 -31.3603 -1399.5814 -1024.7957 -551.7285 -4.4554 30.9506 -27.3025 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ20 APULGAR 2022-06-15T00:00:00.000 0 Electronic spectrum cyazofamid CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1731.29447 RMSD=3.826e-09 PG=C01 [X(C13H13Cl1N4O2S1)] 0 1.2610887279 -3.4054221212 0.0957989153 0 -1.5816865984 1.3593856413 -0.478467634 0 -0.4616746299 2.1477575006 -0.9409533757 0 -2.847748128 1.3351294406 -1.1831977259 0 -1.0345254021 -0.3537804879 -0.5970285366 0 -1.8453058686 1.6463648337 1.1089558123 0 -1.2388255628 -2.5794425755 -0.4493014858 0 -4.4018319986 -1.4603886066 -1.190598552 0 0.2312790577 -0.8497345398 -0.2801579138 0 1.4753577973 -0.0834650715 -0.1256435661 0 -1.8849018131 -1.4490186654 -0.6712268675 0 0.0400205482 -2.21665775 -0.2062120738 0 2.0020951331 0.6758514497 -1.1787836361 0 2.1865952337 -0.1649204086 1.0753778529 0 -2.9926359923 0.9490313408 1.7252508342 0 -0.6597517116 1.7630370683 1.9831424093 0 3.9195573424 1.2869702757 0.1862991083 0 3.2059829811 1.3488764171 -1.0193969661 0 3.3918175252 0.5160854391 1.2269675965 0 5.2153813584 2.0385188655 0.3442599054 0 -3.2698746162 -1.4131898882 -0.9674726759 0 1.4678425152 0.7350821699 -2.1184711933 0 1.7921080958 -0.7536187816 1.8954709721 0 -2.7456230512 -0.0927012157 1.95390126 0 -3.8614912349 0.9964004734 1.0728389306 0 -3.221448677 1.4752673299 2.6518151572 0 -0.9692813928 2.332628323 2.8596254297 0 0.1356007195 2.3038629566 1.4761670626 0 -0.3049135408 0.7773597421 2.2957439104 0 3.601919112 1.9325072663 -1.8443711837 0 3.9264369906 0.4478608292 2.1685826055 0 5.699281244 1.8093959666 1.2960201805 0 5.9122489895 1.792146907 -0.4627462176 0 5.0441649677 3.1195280426 0.3027497382 Gaussian 16 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H13ClN4O2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2611,-3.4054,.0958;-1.5817,1.3594,-.4785;-.4617,2.1478,-.941;-2.8477,1.3351,-1.1832;-1.0345,-.3538,-.597;-1.8453,1.6464,1.109;-1.2388,-2.5794,-.4493;-4.4018,-1.4604,-1.1906;.2313,-.8497,-.2802;1.4754,-.0835,-.1256;-1.8849,-1.449,-.6712;.04,-2.2167,-.2062;2.0021,.6759,-1.1788;2.1866,-.1649,1.0754;-2.9926,.949,1.7253;-.6598,1.763,1.9831;3.9196,1.287,.1863;3.206,1.3489,-1.0194;3.3918,.5161,1.227;5.2154,2.0385,.3443;-3.2699,-1.4132,-.9675;1.4678,.7351,-2.1185;1.7921,-.7536,1.8955;-2.7456,-.0927,1.9539;-3.8615,.9964,1.0728;-3.2214,1.4753,2.6518;-.9693,2.3326,2.8596;.1356,2.3039,1.4762;-.3049,.7774,2.2957;3.6019,1.9325,-1.8444;3.9264,.4479,2.1686;5.6993,1.8094,1.296;5.9122,1.7921,-.4627;5.0442,3.1195,.3028; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/cyazofamid/octan #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point cyazofamid CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 2 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 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1078 A 952 A 952 1392 1078 84 84 2047.1489603107 34 34 34 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 -0.0453524202 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.578041 0.000000 5.905978 1.445631 0.000000 6.402437 1.449188 2.532270 0.000000 3.881027 1.802326 2.589234 2.546328 0.000000 6.016371 1.634554 2.523481 2.521056 2.751060 0.000000 2.688670 3.953830 4.815818 4.295475 2.239896 4.544605 0.000000 6.124267 4.051108 5.348447 3.198461 3.593836 4.634187 3.436046 0.000000 2.780897 2.864679 3.146712 3.881948 1.395936 3.531622 2.276336 4.761042 0.000000 3.336217 3.398797 3.065156 4.671196 2.568032 3.942506 3.701547 6.129552 1.469277 0.000000 3.783266 2.831295 3.877516 2.990095 1.388594 3.570997 1.320804 2.569983 2.233897 3.667934 0.000000 1.730716 3.936006 4.454174 4.680695 2.185795 4.495227 1.351352 4.612051 1.382218 2.572391 2.123873 0.000000 4.339406 3.714990 2.879797 4.894451 3.258780 4.580190 4.651091 6.750848 2.504143 1.401113 4.458860 3.627980 0.000000 3.509557 4.351769 4.053073 5.718035 3.634313 4.420193 4.459604 7.086625 2.475825 1.398194 4.612659 3.234174 2.412920 0.000000 6.301631 2.648687 3.866698 2.937539 3.305223 1.477315 4.500517 4.036498 4.201292 4.945182 3.566626 4.790526 5.784063 5.337383 0.000000 5.827921 2.659403 2.955940 3.872485 3.358371 1.477617 5.010912 5.870798 3.569739 3.523527 4.343267 4.595751 4.273778 3.555664 2.484243 0.000000 5.393903 5.541737 4.605089 6.904655 5.277177 5.849283 6.477812 8.870702 4.287947 2.819488 6.474004 5.242164 2.431785 2.429322 7.089499 4.942202 0.000000 5.256389 4.818142 3.754474 6.055962 4.589046 5.489436 5.959280 8.111728 3.772165 2.417739 5.819497 4.837109 1.388421 2.778275 6.790865 4.912298 1.402399 0.000000 4.604104 5.324980 4.712922 6.738836 4.865813 5.359004 5.816788 8.395954 3.758443 2.421123 5.942099 4.555923 2.782893 1.392591 6.418487 4.306031 1.398486 2.402963 0.000000 6.733102 6.880279 5.821741 8.236622 6.757992 7.112795 7.975719 10.348378 5.794237 4.325668 7.975472 6.722641 3.808114 3.816179 8.394383 6.105654 1.506299 2.524450 2.534238 0.000000 5.062526 3.282724 4.535089 2.788904 2.501272 3.962553 2.398709 1.154704 3.612196 4.999407 1.416755 3.490055 5.674717 5.958563 3.592730 5.060364 7.765950 7.040486 7.274326 9.253891 0.000000 4.699948 3.518380 2.665565 4.456357 3.124461 4.714199 4.593284 6.335149 2.723991 2.154400 4.255080 3.795811 1.082565 3.395185 5.892015 4.733559 3.409905 2.146122 3.865437 4.669908 5.327836 0.000000 3.248517 4.634961 4.641425 5.947212 3.789760 4.428240 4.244779 6.956166 2.679326 2.152752 4.537832 3.102800 3.396840 1.083854 5.081512 3.514663 3.407538 3.862122 2.148980 4.681996 5.852790 4.293380 0.000000 5.520906 3.062633 4.314656 3.448263 3.082736 2.132804 3.772228 3.808080 3.798166 4.705451 3.077619 4.115470 5.739792 5.010369 1.094762 2.792038 7.032250 6.807368 6.210252 8.397061 3.248531 5.918001 4.585982 0.000000 6.824330 2.781334 4.115791 2.496420 3.550096 2.118670 4.688490 3.383922 4.689305 5.575341 3.595657 5.213589 6.289213 6.158573 1.087564 3.415775 7.836779 7.379084 7.270828 9.165503 3.212321 6.217278 5.975155 1.790970 0.000000 7.102640 3.535664 4.580020 3.855725 4.322388 2.074478 5.476166 4.977502 5.091506 5.674849 4.623896 5.695245 6.526711 5.867053 1.089863 2.663123 7.556996 7.403084 6.832680 8.764825 4.630850 6.730004 5.538569 1.781016 1.769784 0.000000 6.748223 3.530596 3.838781 4.568157 4.378299 2.074421 5.928751 6.524852 4.628933 4.552538 5.254154 5.577997 5.280411 4.402368 2.700946 1.090168 5.669287 5.783374 4.998458 6.683084 5.828427 5.768290 4.252033 3.139737 3.652806 2.418783 0.000000 5.980642 2.767979 2.494710 4.112303 3.567969 2.119231 5.426154 6.470666 3.610957 3.171763 4.772615 4.824380 3.630838 3.234517 3.418110 1.087245 4.125065 4.070269 3.723063 5.211122 5.602242 4.142145 3.502574 3.777989 4.224793 3.652191 1.770748 0.000000 4.978733 3.108883 3.518348 4.345129 3.190602 2.129893 4.435717 5.826392 3.093575 3.126260 4.031878 3.917002 4.171922 2.929983 2.752959 1.093247 4.749275 4.862426 3.856989 5.989363 4.923219 4.757073 2.627092 2.613604 3.767323 3.019940 1.782753 1.787728 0.000000 6.143064 5.391097 4.168368 6.510931 5.317856 6.202925 6.762893 8.717752 4.642074 3.397121 6.551045 5.708437 2.140474 3.863584 7.562908 5.730656 2.154352 1.085345 3.388734 2.721140 7.693126 2.462365 4.947435 7.669396 8.067770 8.184321 6.571420 4.814483 5.808465 0.000000 5.123310 6.178768 5.640424 7.609945 5.736060 5.989344 6.534357 9.180718 4.618904 3.399054 6.740499 5.276698 3.867807 2.144212 6.951351 4.774642 2.152580 3.390295 1.084948 2.742211 8.067543 4.950355 2.464448 6.697364 7.883741 7.237496 5.291309 4.277221 4.246065 4.291070 0.000000 6.952152 7.507583 6.563225 8.911967 7.321688 7.548667 8.393174 10.904460 6.281271 4.842064 8.485703 7.105846 4.591161 4.035539 8.744935 6.396217 2.161441 3.433624 2.646093 1.092018 9.795622 5.542380 4.711092 8.681428 9.597872 9.029355 6.869379 5.588514 6.173727 3.778378 2.399608 0.000000 6.997141 7.506437 6.401722 8.801447 7.271912 7.916512 8.381458 10.839235 6.267878 4.828826 8.446548 7.114731 4.128938 4.480673 9.208428 7.012447 2.155756 2.798254 3.291814 1.094341 9.738600 4.859173 5.386805 9.184312 9.925585 9.655327 7.660661 6.114810 6.876930 2.695591 3.560119 1.771698 0.000000 7.545162 6.900023 5.727600 8.226446 7.058608 7.091191 8.515857 10.603423 6.265676 4.814465 8.356567 7.333170 4.173809 4.421568 8.445397 6.099053 2.153270 2.874403 3.219060 1.095271 9.554175 4.933353 5.302254 8.586356 9.187569 8.748833 6.581669 5.112360 6.170123 2.845913 3.445062 1.769805 1.761106 0.000000 C13H13ClN4O2S 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 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6529,3.5619,.434;1.3882,-1.5454,-.4952;.194,-2.074,-1.1153;2.6943,-1.6729,-1.11;1.1478,.2403,-.4529;1.4676,-2.0332,1.0628;1.7095,2.3689,-.0401;4.6904,.7923,-.6995;-.0387,.9163,-.1635;-1.4022,.3689,-.1773;2.173,1.1709,-.3473;.3723,2.2138,.0776;-1.9597,-.1757,-1.3416;-2.1866,.4523,.977;2.6606,-1.6141,1.8268;.211,-2.0274,1.8402;-4.0589,-.5752,-.1808;-3.2685,-.6394,-1.3374;-3.4973,-.0181,.9725;-5.471,-1.0994,-.1928;3.552,.9224,-.5563;-1.367,-.2326,-2.2458;-1.7683,.8766,1.8824;2.5737,-.5737,2.1562;3.5602,-1.7473,1.2303;2.7204,-2.2633,2.7002;.347,-2.7281,2.6642;-.619,-2.3661,1.225;.0018,-1.0315,2.2395;-3.687,-1.058,-2.2471;-4.089,.0475,1.8796;-5.9867,-.8862,.7458;-6.0474,-.6542,-1.0096;-5.4806,-2.1839,-.346; 0.3912132 0.2208145 0.1671126 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= 952 RedAO= T EigKep= 1.20D-06 NBF= 952 NBsUse= 947 1.00D-06 EigRej= 9.87D-07 NBFU= 947 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= 1058 1058 1058 1058 1058 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1731.29824201916 -1731.41321891780 -0.114976898635 -1731.40892403198 0.004294885814 -1731.41614076474 -0.007216732757 -1731.41631663736 -0.000175872622 -1731.41634376649 -0.000027129131 -1731.41634840160 -0.000004635104 -1731.41634880351 -0.000000401911 -1731.41634886331 -0.000000059803 -1731.41634887036 -0.000000007048 -1731.41634887140 -0.000000001039 -1731.41634887136 0.000000000039 -1731.41634887117 0.000000000183 -1731.41634887 13 1.725624130569e+03 -8.165870154283e+03 2.661724144709e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244373070 LenY= 4243209908 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. PT34320.400S 2022-06-15T19:29:33.000 -101.57189 -89.10127 -19.16165 -19.16117 -14.42045 -14.38629 -14.34886 -14.33756 -10.29328 -10.27189 -10.25304 -10.24013 -10.21193 -10.21123 -10.19952 -10.19092 -10.18416 -10.18327 -10.17608 -10.17519 -10.16223 -9.48658 -8.15410 -7.25066 -7.24166 -7.24135 -6.11888 -6.11621 -6.11587 -1.16380 -1.06227 -1.05299 -0.97060 -0.93423 -0.92891 -0.88353 -0.86587 -0.80751 -0.77201 -0.75520 -0.74251 -0.73779 -0.70720 -0.67668 -0.63878 -0.62702 -0.61462 -0.58525 -0.57448 -0.54924 -0.53506 -0.52036 -0.50941 -0.49508 -0.47964 -0.47042 -0.46816 -0.46669 -0.46465 -0.42909 -0.42867 -0.42720 -0.42242 -0.41726 -0.40274 -0.40225 -0.39863 -0.39275 -0.38656 -0.38188 -0.37803 -0.37413 -0.36421 -0.36206 -0.35640 -0.34979 -0.34687 -0.33618 -0.33098 -0.32415 -0.29357 -0.26967 -0.26417 -0.24187 -0.07612 -0.03146 -0.02268 -0.01637 -0.00855 -0.00215 0.00608 0.01098 0.01360 0.01910 0.02090 0.02894 0.03245 0.03742 0.04010 0.04258 0.04830 0.05123 0.05595 0.05807 0.06091 0.06432 0.06624 0.07015 0.07509 0.07814 0.08239 0.08360 0.08744 0.09079 0.09761 0.09896 0.10377 0.10587 0.10891 0.11085 0.11520 0.11953 0.12094 0.12510 0.12633 0.13160 0.13201 0.13677 0.14287 0.14418 0.14823 0.15376 0.15576 0.15886 0.16144 0.16569 0.17061 0.17419 0.17703 0.17908 0.18126 0.18182 0.18775 0.19069 0.19438 0.19926 0.20329 0.20405 0.20554 0.20910 0.21473 0.21754 0.22039 0.22315 0.22460 0.22886 0.22971 0.23304 0.23548 0.23896 0.24246 0.24548 0.24669 0.25053 0.25277 0.25621 0.25740 0.26133 0.26723 0.26950 0.27075 0.27312 0.27646 0.27908 0.28440 0.28773 0.29079 0.29361 0.29770 0.29935 0.30121 0.30596 0.30900 0.31291 0.31852 0.32006 0.32302 0.32631 0.33022 0.33268 0.33697 0.34108 0.34279 0.34561 0.34902 0.35598 0.35901 0.36201 0.36407 0.36740 0.37322 0.38051 0.38270 0.38768 0.38933 0.39382 0.40255 0.40344 0.40790 0.42305 0.42585 0.42866 0.43403 0.43683 0.44366 0.44827 0.45090 0.45280 0.45547 0.46240 0.46824 0.47627 0.47955 0.48114 0.49020 0.49303 0.49523 0.50045 0.50321 0.50625 0.51114 0.51661 0.51977 0.52325 0.52899 0.53566 0.53956 0.54343 0.54656 0.55150 0.55454 0.55815 0.55955 0.56415 0.57012 0.57121 0.57504 0.57730 0.58522 0.58704 0.58931 0.59488 0.59824 0.60124 0.60761 0.60950 0.61785 0.61872 0.62133 0.62916 0.63242 0.63506 0.64060 0.64181 0.65138 0.65456 0.65974 0.66344 0.66805 0.67140 0.67341 0.67933 0.68250 0.68448 0.69310 0.69648 0.70449 0.70966 0.71460 0.71858 0.72201 0.73089 0.73388 0.74151 0.75009 0.75193 0.75447 0.76043 0.76905 0.77374 0.77953 0.78086 0.78752 0.79647 0.80248 0.80684 0.80917 0.81447 0.81978 0.82321 0.82750 0.82973 0.83247 0.84286 0.84423 0.85040 0.85345 0.86466 0.87090 0.87522 0.88191 0.88589 0.88918 0.89113 0.90327 0.90962 0.91574 0.91930 0.92779 0.93135 0.93554 0.94285 0.95131 0.95437 0.95792 0.96429 0.97158 0.97523 0.98881 0.99302 1.00265 1.00530 1.00633 1.01667 1.02320 1.02334 1.03811 1.04023 1.04815 1.05683 1.06441 1.06633 1.07113 1.07707 1.08171 1.08958 1.09766 1.10151 1.10874 1.11464 1.11725 1.12625 1.13032 1.13230 1.14038 1.14318 1.15115 1.15586 1.15667 1.16189 1.17441 1.17769 1.17924 1.18090 1.18955 1.19358 1.19608 1.20016 1.20622 1.20703 1.21553 1.21878 1.22558 1.23146 1.23344 1.23593 1.24300 1.24613 1.24705 1.25167 1.25842 1.26215 1.26572 1.27226 1.27575 1.28527 1.28641 1.29513 1.30187 1.30271 1.30993 1.31788 1.32183 1.32544 1.33068 1.33669 1.34264 1.34617 1.35091 1.35563 1.35866 1.37711 1.37906 1.38427 1.39184 1.39649 1.39761 1.40429 1.40546 1.41077 1.41888 1.42848 1.43611 1.44029 1.44955 1.45297 1.45920 1.47009 1.47990 1.48143 1.49241 1.49468 1.50050 1.51268 1.51543 1.52152 1.52900 1.53072 1.53588 1.53692 1.55582 1.56799 1.57037 1.57524 1.58663 1.59233 1.59682 1.60724 1.62396 1.62938 1.63621 1.63949 1.65883 1.66061 1.67292 1.68248 1.69787 1.70781 1.71674 1.72056 1.72429 1.72827 1.74657 1.75265 1.76008 1.76608 1.77926 1.78553 1.79167 1.80214 1.81350 1.82490 1.82861 1.84093 1.84794 1.85896 1.86712 1.88154 1.89147 1.90604 1.91971 1.92719 1.94387 1.94964 1.95024 1.96221 1.96679 1.97285 1.97952 1.99063 1.99606 2.00639 2.02811 2.03222 2.03363 2.03624 2.04258 2.04993 2.06008 2.06773 2.08485 2.09123 2.09755 2.10255 2.10588 2.12989 2.13564 2.14254 2.15322 2.15630 2.16209 2.17199 2.17366 2.18164 2.18473 2.20145 2.21422 2.22596 2.23874 2.24751 2.25791 2.27061 2.28213 2.28520 2.29676 2.29846 2.30860 2.34041 2.34459 2.35563 2.38042 2.38627 2.39410 2.40511 2.41358 2.41551 2.43521 2.44993 2.45995 2.47488 2.48817 2.49060 2.50504 2.51171 2.52235 2.54292 2.54432 2.56673 2.58599 2.59167 2.61163 2.62464 2.65000 2.65365 2.67470 2.67941 2.69743 2.70107 2.70512 2.72537 2.73262 2.73934 2.74978 2.76620 2.77480 2.77969 2.78877 2.79568 2.80887 2.82526 2.82957 2.83894 2.84796 2.85542 2.86153 2.87563 2.88298 2.89561 2.90173 2.90494 2.91436 2.92379 2.92874 2.94081 2.94586 2.96019 2.96692 2.97074 2.97904 2.98665 2.99565 3.00481 3.01649 3.02124 3.03180 3.03486 3.04316 3.05185 3.05862 3.07342 3.08383 3.09670 3.10483 3.10932 3.11680 3.13542 3.14249 3.15371 3.16941 3.17634 3.18820 3.19494 3.20892 3.22002 3.22498 3.22596 3.24482 3.24653 3.25418 3.25699 3.25970 3.27246 3.28557 3.29103 3.29517 3.30597 3.31260 3.32134 3.32678 3.33494 3.33932 3.35535 3.35799 3.39042 3.39966 3.40441 3.40973 3.42969 3.43577 3.43884 3.44941 3.45942 3.47160 3.48334 3.49567 3.50774 3.51332 3.52394 3.52842 3.53148 3.54803 3.55371 3.55590 3.56574 3.57698 3.58754 3.60043 3.60442 3.61119 3.61475 3.62493 3.62906 3.64744 3.65458 3.65803 3.66144 3.66941 3.68508 3.69115 3.69819 3.72295 3.73366 3.74090 3.74244 3.74963 3.76504 3.76648 3.78814 3.79480 3.80903 3.82858 3.83932 3.85763 3.86480 3.87881 3.90432 3.91109 3.93302 3.93868 3.95413 3.96465 3.98078 4.00255 4.01993 4.02738 4.05459 4.07286 4.07844 4.10195 4.10485 4.12169 4.14286 4.14966 4.16496 4.17334 4.18085 4.20572 4.20787 4.22072 4.23046 4.24808 4.25668 4.26461 4.28322 4.28586 4.29609 4.30452 4.31609 4.32264 4.33118 4.33816 4.34502 4.34939 4.36234 4.36274 4.36558 4.37927 4.39016 4.40899 4.41723 4.42674 4.43647 4.44449 4.45498 4.46273 4.46998 4.49225 4.49524 4.50625 4.51529 4.52556 4.54370 4.55584 4.55722 4.57117 4.58239 4.59820 4.60138 4.61273 4.62286 4.64215 4.65744 4.66793 4.68549 4.69177 4.71156 4.72772 4.75334 4.75804 4.76593 4.78573 4.80026 4.82401 4.84296 4.84965 4.85245 4.86055 4.88945 4.94308 4.95011 4.96102 4.96484 4.99243 5.01276 5.03588 5.04009 5.05452 5.06148 5.06637 5.07574 5.09231 5.10699 5.12673 5.15142 5.16931 5.18094 5.20602 5.21559 5.22101 5.25216 5.26460 5.28343 5.29364 5.32633 5.35303 5.38795 5.39634 5.41194 5.42173 5.46148 5.48434 5.54697 5.65220 5.67255 5.71886 5.72732 5.73921 5.76083 5.77391 5.77971 5.79917 5.80097 5.81304 5.82032 5.82706 5.84305 5.86070 5.87980 5.92831 5.94211 5.96272 5.97702 6.03937 6.07055 6.13413 6.15449 6.26832 6.31451 6.52743 6.56477 6.59312 6.65617 6.68547 7.03388 7.07938 7.10932 7.15121 7.18203 7.18948 7.20217 7.21818 7.23063 7.26652 7.28270 7.30329 7.30571 7.32145 7.33264 7.33524 7.34747 7.35678 7.36408 7.38261 7.38790 7.41125 7.42307 7.43605 7.46523 7.49355 7.50703 7.52430 7.54800 7.56827 7.60528 7.61155 7.64324 7.65150 7.68061 7.71751 7.78752 7.79541 7.86035 7.87461 7.90353 7.92514 7.95222 7.95438 7.96676 7.98800 8.00599 8.04411 8.06249 8.08270 8.09573 8.10828 8.12579 8.15982 8.26901 8.27814 8.32287 8.36559 8.37862 8.39816 8.46711 8.52055 8.57333 8.73432 9.22112 9.38931 10.11674 10.19191 10.20442 10.39152 10.42768 10.46472 10.49074 10.50729 10.60202 10.65978 10.66430 10.75589 10.87606 10.90019 10.95664 10.99141 11.10918 11.16236 11.17831 11.25983 11.87422 14.33968 14.37076 14.39064 14.41288 14.44559 14.46494 14.50034 14.53148 14.65487 14.79728 17.83248 17.96209 18.30949 24.07633 24.32305 24.32951 24.43591 24.60916 24.93806 25.02813 25.21612 25.32609 25.35878 25.43111 25.43595 25.78292 26.17776 26.89075 28.53085 35.83449 36.07308 36.33851 37.03988 50.07277 50.16995 190.29303 216.13685 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 Cl S O O N N N N 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 -0.615001 1.104974 -0.571337 -0.577972 -0.675048 -0.677437 -0.940437 -1.195721 1.063730 1.201682 0.999419 0.336254 -0.557939 -0.739320 -0.119621 -0.101048 0.490827 -0.291614 -0.692757 -0.563792 0.937629 0.157589 0.155065 0.191732 0.193110 0.167748 0.168152 0.189070 0.183192 0.144163 0.144822 0.140599 0.170912 0.178376 -0.00000 -7.6943 -4.2102 6.2302 10.7585 -153.6289 -149.0837 -125.2569 -4.3165 13.1545 -10.0813 -10.9724 -6.4272 17.3996 -4.3165 13.1545 -10.0813 -230.5239 -46.9681 19.8705 -15.1164 -55.9148 50.0856 -4.2021 -17.4108 24.1595 -21.3515 -6051.9311 -2644.8530 -835.5100 -92.2350 207.5472 -105.2010 -40.7190 39.2200 -28.7714 -1394.5382 -1023.8365 -549.4581 -3.2061 30.7773 -27.8739 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ20 APULGAR 2022-06-15T00:00:00.000 0 Single Point cyazofamid CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1731.4163489 RMSD=2.276e-09 Dipole=2.5255286,1.8508036,2.8481575 Quadrupole=-5.4575709,-6.9953064,12.4528774,-2.5424528,-12.5004738,3.2965831 PG=C01 [X(C13H13Cl1N4O2S1)] 0 1.2610887279 -3.4054221212 0.0957989153 0 -1.5816865984 1.3593856413 -0.478467634 0 -0.4616746299 2.1477575006 -0.9409533757 0 -2.847748128 1.3351294406 -1.1831977259 0 -1.0345254021 -0.3537804879 -0.5970285366 0 -1.8453058686 1.6463648337 1.1089558123 0 -1.2388255628 -2.5794425755 -0.4493014858 0 -4.4018319986 -1.4603886066 -1.190598552 0 0.2312790577 -0.8497345398 -0.2801579138 0 1.4753577973 -0.0834650715 -0.1256435661 0 -1.8849018131 -1.4490186654 -0.6712268675 0 0.0400205482 -2.21665775 -0.2062120738 0 2.0020951331 0.6758514497 -1.1787836361 0 2.1865952337 -0.1649204086 1.0753778529 0 -2.9926359923 0.9490313408 1.7252508342 0 -0.6597517116 1.7630370683 1.9831424093 0 3.9195573424 1.2869702757 0.1862991083 0 3.2059829811 1.3488764171 -1.0193969661 0 3.3918175252 0.5160854391 1.2269675965 0 5.2153813584 2.0385188655 0.3442599054 0 -3.2698746162 -1.4131898882 -0.9674726759 0 1.4678425152 0.7350821699 -2.1184711933 0 1.7921080958 -0.7536187816 1.8954709721 0 -2.7456230512 -0.0927012157 1.95390126 0 -3.8614912349 0.9964004734 1.0728389306 0 -3.221448677 1.4752673299 2.6518151572 0 -0.9692813928 2.332628323 2.8596254297 0 0.1356007195 2.3038629566 1.4761670626 0 -0.3049135408 0.7773597421 2.2957439104 0 3.601919112 1.9325072663 -1.8443711837 0 3.9264369906 0.4478608292 2.1685826055 0 5.699281244 1.8093959666 1.2960201805 0 5.9122489895 1.792146907 -0.4627462176 0 5.0441649677 3.1195280426 0.3027497382