Gaussian 16 GINC-HASSIO APULGAR Optimization diuron CONF2 gas EM64L-G16RevC.01 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 60 60 384 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(C9H10Cl2N2O)] C1[X(C9H10Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 223.0150999999999 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;4;5;3;15;16;17;18;19;20;21;22;23;24/rA:24nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5924,-1.8996,.0202;-4.0355,.9007,-.0061;2.3568,-1.5774,.0171;4.0613,-.0776,-.0021;1.8702,.648,-.0091;.478,.6233,-.0075;2.7378,-.4255,.0031;-.2928,-.5369,.0047;-.1739,1.8592,-.0192;5.0626,-1.1199,.0106;4.5279,1.287,-.0185;-1.6767,-.4447,.005;-1.5508,1.9372,-.0187;-2.3209,.7852,-.0066;2.2582,1.5743,-.0199;.1709,-1.5087,.014;.3997,2.7788,-.0287;4.5809,-2.0915,.021;5.6971,-1.0413,.8962;5.6987,-1.061,-.8754;4.2152,1.8317,-.9149;5.6152,1.2867,-.0202;4.218,1.8525,.8659;-2.0362,2.9029,-.0278; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4134052/Gau-126232.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4134052/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/diuro #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization diuron CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 10 11 11 11 12 13 13 12 14 7 7 10 11 6 7 15 8 9 12 16 13 17 18 19 20 21 22 23 14 14 24 1.7191 1.7186 1.2134 1.3685 1.4453 1.4423 1.3925 1.3803 1.0043 1.393 1.3973 1.3869 1.0768 1.3791 1.0839 1.0845 1.0923 1.0923 1.0946 1.0872 1.0946 1.3884 1.3857 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 6 6 7 5 5 8 3 3 4 6 6 12 6 6 13 4 4 4 18 18 19 4 4 4 21 21 22 1 1 8 9 9 14 2 2 12 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 10 11 11 7 15 15 8 9 9 4 5 5 12 16 16 13 17 17 18 19 20 19 20 20 21 22 23 22 23 23 8 14 14 14 24 24 12 13 13 119.1216 123.6045 117.2739 127.924 113.7401 118.3359 124.6162 116.7934 118.5904 123.0276 122.758 114.2144 119.7875 120.8903 119.3222 121.0533 120.2379 118.7088 109.7806 110.9543 110.9449 108.3461 108.3457 108.3873 112.8139 108.8645 112.8304 106.5346 108.8881 106.53 118.3731 120.1718 121.4551 120.5187 119.9287 119.5526 121.4975 119.9075 118.595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 10 10 11 11 7 7 7 11 11 11 7 7 7 10 10 10 7 7 15 15 6 6 15 15 5 5 9 9 5 5 8 8 6 6 16 16 6 6 17 17 1 1 8 8 9 9 24 24 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 5 3 5 18 19 20 18 19 20 21 22 23 21 22 23 8 9 8 9 3 4 3 4 12 16 12 16 13 17 13 17 1 14 1 14 14 24 14 24 2 13 2 13 2 12 2 12 -0.0493 179.9586 -179.9909 0.017 0.1268 -119.6026 119.8499 -179.9279 60.3427 -60.2049 -61.9248 -179.9592 62.002 118.1327 0.0982 -117.9406 -0.1355 179.8733 179.9226 -0.0685 0.0218 -179.986 179.9613 -0.0466 -179.9927 0.0123 -0.0017 -179.9966 179.9922 -0.0125 0.0005 179.9958 179.9968 0.001 -0.0082 179.996 0.0014 179.9976 -179.9939 0.0023 0.0065 -179.9948 -179.9979 0.0009 179.9967 -0.0021 0.0004 -179.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 398 A 384 A 618 398 1059.3156010282 24 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= 384 RedAO= T EigKep= 1.14D-06 NBF= 384 NBsUse= 383 1.00D-06 EigRej= 5.12D-07 NBFU= 383 Berny optimization. local minimum Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01092 0.01132 0.01375 0.01791 0.01875 0.01952 0.02048 0.02064 0.02109 0.02169 0.02218 0.02242 0.02249 0.02251 0.02262 0.02298 0.02326 0.07196 0.07535 0.07708 0.07715 0.14088 0.15832 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16048 0.16111 0.20506 0.22125 0.22668 0.24394 0.24714 0.24990 0.25000 0.25000 0.25102 0.27530 0.28524 0.33630 0.34261 0.34289 0.34527 0.34549 0.35135 0.35425 0.35546 0.35862 0.36306 0.37952 0.38703 0.40414 0.43264 0.43515 0.46732 0.46999 0.47228 0.48216 0.48255 0.49272 0.51418 0.55477 0.98716 -2.42923735e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.30745 3.30808 2.31078 2.60604 2.75726 2.75200 2.65539 2.63332 1.90099 2.64254 2.65278 2.63326 2.03676 2.61755 2.05087 2.05353 2.06929 2.06925 2.07281 2.05805 2.07286 2.63970 2.63354 2.04542 2.07188 2.15875 2.05256 2.23357 1.99238 2.05724 2.16294 2.04527 2.07498 2.14688 2.14088 1.99543 2.09246 2.09599 2.09473 2.10708 2.09714 2.07896 1.89980 1.92940 1.92922 1.90243 1.90249 1.90013 1.95735 1.89609 1.95748 1.87097 1.90685 1.87104 2.05374 2.11524 2.11420 2.10553 2.09858 2.07908 2.13572 2.07535 2.07212 -0.00116 3.14094 -3.14130 0.00080 0.00204 -2.08704 2.09107 -3.14092 1.05319 -1.05188 -1.07602 -3.14086 1.07732 2.06701 0.00217 -2.06284 -0.00180 3.14000 3.14065 -0.00074 0.00030 3.14139 3.14100 -0.00109 -3.14139 0.00030 -0.00001 -3.14150 3.14137 -0.00024 -0.00003 3.14155 -3.14159 0.00004 -0.00009 3.14153 0.00003 3.14159 -3.14154 0.00002 0.00003 -3.14159 3.14159 -0.00003 3.14156 -0.00001 0.00000 -3.14156 -0.00005 -0.00002 0.00002 -0.00014 -0.00003 0.00001 -0.00001 0.00004 0.00002 0.00007 0.00001 0.00009 -0.00002 0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00007 -0.00001 -0.00003 0.00005 -0.00002 0.00003 -0.00005 0.00002 0.00005 -0.00001 -0.00004 -0.00009 0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 -0.00020 0.00002 0.00014 -0.00013 -0.00008 0.00002 0.00008 0.00002 0.00001 0.00003 0.00006 0.00002 -0.00000 0.00003 0.00005 0.00006 0.00006 0.00006 0.00003 0.00006 0.00013 0.00007 0.00002 -0.00012 0.00002 0.00010 -0.00003 0.00000 0.00003 0.00003 0.00004 -0.00007 -0.00015 0.00013 0.00003 0.00014 0.00001 -0.00015 -0.00004 0.00005 -0.00001 -0.00001 0.00006 0.00005 -0.00005 -0.00005 -0.00001 0.00005 -0.00001 0.00006 -0.00002 -0.00005 -0.00003 0.00016 -0.00009 -0.00007 0.00015 -0.00010 -0.00004 -0.00008 0.00018 -0.00011 0.00006 -0.00005 0.00005 -0.00006 0.00001 0.00004 -0.00003 0.00002 0.00005 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00004 0.00006 -0.00006 0.00005 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 -0.00006 0.00009 -0.00001 -0.00043 0.00005 0.00007 -0.00007 -0.00007 0.00003 0.00012 -0.00001 0.00012 -0.00007 0.00007 0.00002 -0.00002 -0.00005 -0.00006 -0.00006 -0.00002 -0.00006 -0.00012 0.00006 -0.00006 0.00010 0.00009 -0.00019 0.00012 -0.00021 0.00009 0.00016 -0.00007 -0.00009 -0.00002 0.00005 -0.00003 -0.00006 -0.00004 0.00010 0.00018 -0.00017 -0.00001 0.00009 -0.00002 -0.00004 -0.00002 -0.00003 0.00002 0.00002 0.00015 0.00004 -0.00011 -0.00002 -0.00010 -0.00016 0.00010 0.00005 -0.00017 0.00000 0.00017 0.00008 -0.00017 0.00008 0.00036 -0.00052 0.00051 -0.00037 0.00002 0.00001 0.00002 -0.00011 -0.00013 -0.00012 -0.00004 -0.00002 -0.00002 0.00011 0.00013 0.00013 0.00010 0.00010 0.00012 0.00012 -0.00044 0.00043 -0.00047 0.00041 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 -0.00011 0.00001 -0.00028 -0.00008 -0.00000 -0.00005 0.00001 0.00005 0.00013 0.00002 0.00018 -0.00004 0.00006 0.00005 0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00013 -0.00004 -0.00002 0.00011 -0.00009 0.00009 -0.00021 0.00012 0.00018 -0.00003 -0.00015 -0.00017 0.00017 -0.00000 0.00008 -0.00003 -0.00005 0.00014 -0.00012 -0.00002 0.00008 0.00004 0.00001 -0.00007 -0.00008 0.00001 0.00008 0.00014 0.00010 -0.00013 -0.00008 -0.00012 0.00001 0.00001 -0.00002 -0.00003 -0.00010 0.00013 0.00001 0.00002 -0.00002 0.00042 -0.00056 0.00056 -0.00043 0.00003 0.00004 -0.00001 -0.00009 -0.00008 -0.00013 -0.00005 -0.00002 -0.00002 0.00008 0.00011 0.00011 0.00007 0.00007 0.00011 0.00011 -0.00048 0.00050 -0.00052 0.00046 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.30726 3.30797 2.31080 2.60575 2.75718 2.75200 2.65534 2.63333 1.90104 2.64267 2.65280 2.63344 2.03671 2.61762 2.05092 2.05356 2.06930 2.06925 2.07282 2.05806 2.07287 2.63971 2.63368 2.04538 2.07186 2.15885 2.05247 2.23366 1.99217 2.05736 2.16312 2.04524 2.07483 2.14670 2.14105 1.99543 2.09254 2.09596 2.09468 2.10722 2.09702 2.07895 1.89989 1.92944 1.92923 1.90236 1.90241 1.90014 1.95742 1.89623 1.95758 1.87084 1.90677 1.87091 2.05374 2.11526 2.11419 2.10550 2.09848 2.07920 2.13573 2.07536 2.07210 -0.00074 3.14038 -3.14075 0.00037 0.00207 -2.08700 2.09106 -3.14101 1.05311 -1.05202 -1.07607 -3.14089 1.07730 2.06709 0.00227 -2.06272 -0.00173 3.14007 3.14076 -0.00063 -0.00018 -3.14130 3.14048 -0.00063 -3.14139 0.00029 -0.00001 -3.14151 3.14137 -0.00024 -0.00003 3.14155 -3.14159 0.00004 -0.00008 3.14154 0.00004 -3.14159 -3.14154 0.00001 0.00003 -3.14159 3.14159 -0.00003 3.14156 -0.00001 0.00000 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000026 0.001321 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.211974e-07 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 1 2 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 10 11 11 11 12 13 13 12 14 7 7 10 11 6 7 15 8 9 12 16 13 17 18 19 20 21 22 23 14 14 24 1.7502 1.7506 1.2228 1.3791 1.4591 1.4563 1.4052 1.3935 1.006 1.3984 1.4038 1.3935 1.0778 1.3851 1.0853 1.0867 1.095 1.095 1.0969 1.0891 1.0969 1.3969 1.3936 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 10 6 6 7 5 5 8 3 3 4 6 6 12 6 6 13 4 4 4 18 18 19 4 4 4 21 21 22 1 1 8 9 9 14 2 2 12 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 10 11 11 7 15 15 8 9 9 4 5 5 12 16 16 13 17 17 18 19 20 19 20 20 21 22 23 22 23 23 8 14 14 14 24 24 12 13 13 118.7099 123.687 117.6031 127.974 114.1547 117.8713 123.9271 117.1853 118.8876 123.0069 122.6633 114.3298 119.8892 120.0916 120.0193 120.7267 120.1573 119.1159 108.8508 110.5464 110.5363 109.0014 109.0047 108.8692 112.1477 108.638 112.1554 107.1988 109.2543 107.2025 117.6704 121.1946 121.135 120.6377 120.24 119.1223 122.3677 118.9086 118.7237 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 10 10 11 11 7 7 7 11 11 11 7 7 7 10 10 10 7 7 15 15 6 6 15 15 5 5 9 9 5 5 8 8 6 6 16 16 6 6 17 17 1 1 8 8 9 9 24 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 5 3 5 18 19 20 18 19 20 21 22 23 21 22 23 8 9 8 9 3 4 3 4 12 16 12 16 13 17 13 17 1 14 1 14 14 24 14 24 2 13 2 13 2 12 2 -0.0665 179.9626 -179.9833 0.0457 0.1166 -119.5784 119.8095 -179.9615 60.3435 -60.2685 -61.6514 -179.9582 61.7259 118.4309 0.1242 -118.1918 -0.1031 179.9086 179.9461 -0.0422 0.0171 -180.0119 179.9663 -0.0627 -179.9885 0.0172 -0.0004 -179.9947 179.9873 -0.0138 -0.0016 179.9973 -179.9996 0.0021 -0.0054 179.9964 0.002 -180.0001 -179.9969 0.001 0.0017 -179.9999 179.9999 -0.0017 179.9981 -0.0003 0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0216558332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.0150999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;4;5;3;15;16;17;18;19;20;21;22;23;24/rA:24nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5924,-1.8996,.0202;-4.0356,.9007,-.0061;2.3568,-1.5774,.0171;4.0613,-.0777,-.0021;1.8702,.648,-.0091;.478,.6233,-.0075;2.7378,-.4255,.0031;-.2928,-.5369,.0047;-.1739,1.8591,-.0192;5.0626,-1.1199,.0106;4.528,1.287,-.0185;-1.6767,-.4447,.005;-1.5508,1.9372,-.0187;-2.3209,.7852,-.0066;2.2582,1.5743,-.0199;.1709,-1.5087,.014;.3997,2.7788,-.0287;4.5809,-2.0915,.021;5.6971,-1.0413,.8962;5.6987,-1.061,-.8754;4.2152,1.8317,-.9149;5.6152,1.2867,-.0202;4.218,1.8525,.8659;-2.0362,2.9029,-.0278; 0.000000 3.150406 0.000000 4.959618 6.855916 0.000000 6.898640 8.155760 2.270479 0.000000 5.138645 5.911181 2.278142 2.308138 0.000000 3.973998 4.522057 2.893720 3.651243 1.392457 0.000000 5.530240 6.901954 1.213362 1.368490 1.380303 2.491339 0.000000 2.672997 4.009321 2.846643 4.378313 2.466381 1.392969 3.032672 0.000000 4.469710 3.978808 4.267993 4.657118 2.376030 1.397302 3.701106 2.399102 0.000000 7.694545 9.319826 2.744208 1.445336 3.649253 4.904852 2.426301 5.387068 6.024671 0.000000 7.800915 8.572221 3.594419 1.442280 2.733471 4.103996 2.477439 5.154321 4.736570 2.465697 0.000000 1.719121 2.715605 4.189512 5.749721 3.711429 2.404857 4.414500 1.386901 2.750728 6.772999 6.441784 0.000000 3.975785 2.692293 5.255721 5.962835 3.655861 2.417081 4.896374 2.775584 1.379067 7.285817 6.113416 2.385291 0.000000 2.698590 1.718567 5.240510 6.440249 4.193342 2.803538 5.201525 2.420934 2.400603 7.625290 6.867191 1.388431 1.385711 0.000000 5.966327 6.329676 3.153488 2.445538 1.004319 2.018319 2.056659 3.311408 2.448715 3.889025 2.287908 4.422666 3.826195 4.646553 0.000000 2.790805 4.847689 2.186936 4.145263 2.745811 2.154093 2.786060 1.076834 3.385608 4.907075 5.176903 2.132094 3.852173 3.386946 3.723252 0.000000 5.553557 4.816548 4.775881 4.644094 2.589053 2.157040 3.966782 3.387415 1.083933 6.078169 4.389571 3.834501 2.124343 3.372897 2.214685 4.293812 0.000000 7.175797 9.121226 2.282731 2.079916 3.854012 4.919815 2.484518 5.115680 6.182016 1.084497 3.379097 6.470636 7.336816 7.477310 4.339911 4.448291 6.419089 0.000000 8.379703 9.965448 3.495422 2.100312 4.279989 5.552175 3.151884 6.076902 6.612061 1.092302 2.761204 7.451364 7.889238 8.272786 4.416647 5.615646 6.596297 1.764930 0.000000 8.381353 9.967951 3.497395 2.100186 4.281190 5.553940 3.153223 6.078493 6.614269 1.092288 2.760065 7.453284 7.891664 8.275094 4.417511 5.616741 6.598562 1.764915 1.771701 0.000000 7.819181 8.352711 3.993035 2.121896 2.778579 4.031188 2.849639 5.174780 4.479704 3.207240 1.094556 6.382986 5.836191 6.681364 2.167355 5.327012 4.029981 4.049796 3.705390 3.251161 0.000000 8.804415 9.658467 4.338396 2.067919 3.799052 5.179873 3.348378 6.183115 5.817352 2.469422 1.087237 7.494639 7.195438 7.951902 3.369324 6.120071 5.424755 3.533223 2.503165 2.500035 1.748570 0.000000 7.821396 8.353894 3.993585 2.122123 2.780025 4.032549 2.850386 5.176731 4.480235 3.206241 1.094595 6.384779 5.836843 6.682610 2.168633 5.329360 4.029644 4.049756 3.249984 3.703139 1.780979 1.748548 0.000000 4.834802 2.829578 6.274859 6.787080 4.510579 3.393865 5.819836 3.856503 2.134874 8.159513 6.760174 3.367006 1.080927 2.136854 4.495228 4.933098 2.439081 8.290507 8.730114 8.732735 6.404308 7.820262 6.404508 0.000000 C9H10Cl2N2O 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 0 223.0150999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;4;5;3;15;16;17;18;19;20;21;22;23;24/rA:24nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.683,2.0345,-.0013;4.2238,-.7134,.001;-2.2517,1.5385,.0021;-3.9025,-.0204,-.0003;-1.6872,-.6686,-.0011;-.2967,-.5949,-.0005;-2.592,.3738,.0004;.4328,.5917,-.001;.3983,-1.8071,.0004;-4.9398,.9861,.002;-4.3208,-1.4007,-.0021;1.8191,.5482,-.0006;1.777,-1.8367,.0008;2.5061,-.6583,.0004;-2.0423,-1.608,-.0018;-.0648,1.5466,-.0017;-.1426,-2.7465,.0009;-4.4925,1.974,.0019;-5.5709,.8945,.8888;-5.5736,.8955,-.8829;-3.9893,-1.9435,-.8929;-5.4074,-1.4387,-.0031;-3.991,-1.9456,.888;2.2961,-2.7848,.0016; 1.3333096 0.2386959 0.2029691 -101.55591 -101.55388 -19.09062 -14.36581 -14.35590 -10.30929 -10.24496 -10.24046 -10.23938 -10.23112 -10.20786 -10.19666 -10.19282 -10.18475 -9.47120 -9.46927 -7.23582 -7.23389 -7.22599 -7.22549 -7.22416 -7.22345 -1.07270 -0.97129 -0.95292 -0.92136 -0.86466 -0.84348 -0.76288 -0.75253 -0.74675 -0.70734 -0.64853 -0.62434 -0.59386 -0.56731 -0.53928 -0.50589 -0.50354 -0.49284 -0.48098 -0.45859 -0.44783 -0.44394 -0.43130 -0.43092 -0.42946 -0.41762 -0.40776 -0.39619 -0.38360 -0.36409 -0.34992 -0.32905 -0.30693 -0.30554 -0.28093 -0.26427 -0.25804 -0.22862 -0.03160 -0.02656 -0.02225 -0.00145 0.00531 0.01399 0.02280 0.02511 0.03164 0.03790 0.04212 0.04661 0.05317 0.05621 0.05955 0.06044 0.06671 0.07509 0.07573 0.08391 0.08824 0.09459 0.09957 0.10159 0.10738 0.11622 0.11630 0.12211 0.13507 0.13570 0.13780 0.14073 0.14623 0.14839 0.15218 0.16623 0.17025 0.17152 0.17309 0.17628 0.18116 0.18266 0.18451 0.19550 0.19579 0.19916 0.20847 0.21072 0.21263 0.22612 0.23111 0.23409 0.23700 0.24088 0.24409 0.24555 0.24977 0.25306 0.25929 0.26271 0.26952 0.27671 0.28302 0.28798 0.29503 0.29539 0.29830 0.30559 0.31706 0.31921 0.32476 0.34171 0.34333 0.35346 0.37556 0.37899 0.39418 0.41423 0.41874 0.43517 0.44168 0.44423 0.45221 0.46275 0.46955 0.47370 0.47844 0.48560 0.49703 0.50819 0.51555 0.52552 0.53526 0.54062 0.55965 0.55993 0.57038 0.57534 0.58983 0.59219 0.60017 0.60630 0.60959 0.61131 0.62285 0.63822 0.64272 0.64471 0.66401 0.66880 0.67187 0.67627 0.69458 0.70909 0.71255 0.72665 0.74113 0.74917 0.77339 0.78322 0.78692 0.80682 0.83435 0.83552 0.84499 0.85588 0.85630 0.86017 0.86418 0.86436 0.87433 0.87541 0.89218 0.90427 0.91362 0.91921 0.94100 0.95710 0.96760 0.97606 0.98002 0.98181 0.98735 1.02377 1.02667 1.05484 1.06613 1.07148 1.09526 1.10496 1.10529 1.12725 1.13790 1.15346 1.17509 1.22748 1.23214 1.24833 1.25098 1.26969 1.28515 1.28994 1.31036 1.32302 1.33906 1.37182 1.37236 1.39375 1.42081 1.43152 1.44674 1.44927 1.48961 1.50622 1.51111 1.53517 1.53940 1.54304 1.55349 1.56572 1.57790 1.58376 1.61547 1.63411 1.65775 1.66069 1.67193 1.68894 1.70576 1.71529 1.73864 1.75081 1.76825 1.79401 1.81501 1.82627 1.85646 1.86140 1.86774 1.87673 1.91346 1.91519 1.95053 1.96210 1.97875 1.99044 1.99362 2.00991 2.04618 2.06485 2.06719 2.07172 2.11526 2.12943 2.16157 2.17043 2.21730 2.24010 2.25340 2.26133 2.29172 2.30411 2.30531 2.33170 2.35490 2.39964 2.40652 2.40877 2.41952 2.43101 2.44131 2.44852 2.49290 2.50593 2.51737 2.53796 2.54271 2.56152 2.58322 2.59467 2.59702 2.61736 2.63748 2.64237 2.64434 2.70574 2.72497 2.72622 2.73384 2.76025 2.76643 2.77810 2.79792 2.79820 2.81501 2.84757 2.86173 2.88088 2.90744 2.92225 2.93428 2.94436 2.95046 3.03475 3.04646 3.07308 3.13239 3.17324 3.19355 3.23811 3.27918 3.35615 3.37748 3.38507 3.43782 3.51000 3.55901 3.60844 3.64716 3.66976 3.71082 3.72486 3.75245 3.75620 3.83112 3.87039 3.88030 3.88358 3.95634 3.96979 4.05637 4.08626 4.16242 4.75821 4.85260 4.90006 4.95622 5.06003 5.22285 5.36277 5.84266 9.77571 9.82853 23.49593 23.87088 23.91178 23.92030 23.93164 23.95672 24.02353 24.09972 24.17950 25.79728 25.88207 26.12723 26.20480 26.53249 26.80255 35.55167 35.65884 50.06525 215.76540 215.82566 1-A. -5.3645 -4.6126 -0.0041 7.0749 -83.7022 -93.5622 -99.2608 6.9765 0.0114 -0.0050 8.4729 -1.3871 -7.0857 6.9765 0.0114 -0.0050 -130.5716 -13.4857 0.0053 -1.1085 -17.7258 -0.0223 -2.7984 5.1928 -0.0120 -0.0103 -4880.4876 -1006.0158 -124.1285 54.9372 0.1312 28.3857 -0.0537 -0.0223 0.0090 -1032.6058 -928.4594 -205.8777 0.0466 0.0560 5.5069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.0150999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;4;5;3;15;16;17;18;19;20;21;22;23;24/rA:24nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5859,-1.9553,.0214;-4.088,.916,-.0069;2.3567,-1.5831,.0171;4.0802,-.0786,-.0023;1.8715,.6619,-.0089;.4664,.6412,-.0074;2.745,-.4237,.0033;-.2968,-.5305,.0051;-.1933,1.8802,-.0195;5.0791,-1.1421,.0103;4.559,1.2966,-.0183;-1.6881,-.4529,.0054;-1.5769,1.9453,-.0192;-2.3427,.781,-.0068;2.2695,1.5857,-.0194;.1897,-1.4922,.0147;.3787,2.8024,-.0293;4.5698,-2.102,.0208;5.7119,-1.0645,.9006;5.7128,-1.0844,-.8808;4.2383,1.8357,-.9182;5.648,1.286,-.0203;4.2417,1.8556,.8706;-2.0775,2.9049,-.0287; 0.000000 3.240609 0.000000 4.956601 6.912396 0.000000 6.925260 8.228590 2.287859 0.000000 5.168998 5.964914 2.297037 2.329604 0.000000 4.007362 4.562767 2.919103 3.684761 1.405172 0.000000 5.546603 6.963174 1.222815 1.379057 1.393492 2.515150 0.000000 2.696329 4.057840 2.854703 4.400278 2.474547 1.398372 3.043705 0.000000 4.520717 4.012324 4.300991 4.701089 2.397404 1.403790 3.733925 2.413031 0.000000 7.707956 9.395313 2.757823 1.459079 3.680176 4.945368 2.442106 5.410535 6.077268 0.000000 7.850228 8.655446 3.625500 1.456295 2.761510 4.144756 2.500088 5.188243 4.788031 2.493748 0.000000 1.750228 2.762949 4.199766 5.780448 3.730088 2.416450 4.433229 1.393463 2.771009 6.802159 6.487529 0.000000 4.029159 2.713906 5.284380 6.008310 3.679473 2.424105 4.928684 2.787272 1.385149 7.337251 6.170146 2.400937 0.000000 2.747203 1.750561 5.260623 6.480179 4.215835 2.812613 5.228416 2.430197 2.414176 7.666884 6.920963 1.396867 1.393612 0.000000 6.009572 6.392709 3.170267 2.459503 1.005962 2.035515 2.065048 3.326378 2.480326 3.916111 2.307731 4.451876 3.863173 4.681868 0.000000 2.813898 4.909045 2.168983 4.139455 2.733029 2.151384 2.769828 1.077805 3.394272 4.901926 5.183651 2.146196 3.865046 3.403058 3.714938 0.000000 5.605986 4.848827 4.811174 4.690624 2.609652 2.163140 4.001004 3.400845 1.085272 6.136283 4.443232 3.856198 2.135267 3.390103 2.248392 4.299026 0.000000 7.157157 9.168806 2.273070 2.081917 3.862799 4.935906 2.479280 5.114041 6.208593 1.086679 3.398888 6.471526 7.359644 7.489644 4.346561 4.422369 6.451413 0.000000 8.391617 10.039142 3.508066 2.109380 4.307733 5.590023 3.165123 6.098455 6.662524 1.095023 2.783610 7.478974 7.939256 8.312964 4.440769 5.609168 6.652839 1.776180 0.000000 8.392888 10.041034 3.509726 2.109235 4.308839 5.591511 3.166368 6.099764 6.664319 1.094998 2.782903 7.480480 7.941161 8.314748 4.441673 5.610124 6.654699 1.776196 1.781477 0.000000 7.862778 8.426386 4.012866 2.127995 2.793989 4.059953 2.860682 5.197901 4.522007 3.230527 1.096883 6.419709 5.885306 6.726981 2.178631 5.323215 4.076851 4.061654 3.726993 3.271508 0.000000 8.849019 9.743121 4.366465 2.078607 3.827818 5.221590 3.369127 6.216221 5.871495 2.494103 1.089071 7.539464 7.254989 8.006691 3.391836 6.124859 5.483167 3.555716 2.525300 2.522629 1.759453 0.000000 7.865041 8.428324 4.013198 2.128109 2.795707 4.061753 2.861277 5.199975 4.523482 3.229132 1.096909 6.421815 5.886919 6.728906 2.180450 5.325314 4.077812 4.061040 3.269437 3.724913 1.788822 1.759516 0.000000 4.886989 2.828187 6.309281 6.842489 4.541553 3.405402 5.859819 3.869655 2.144839 8.221710 6.828628 3.380550 1.082388 2.140548 4.542742 4.947418 2.458369 8.322155 8.791724 8.793763 6.467119 7.893345 6.468506 0.000000 C9H10Cl2N2O 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 0 223.0150999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;4;5;3;15;16;17;18;19;20;21;22;23;24/rA:24nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6672,2.0869,-.0009;4.2704,-.7293,.0005;-2.2591,1.5393,.0017;-3.928,-.0256,-.0006;-1.6943,-.6872,-.0006;-.2909,-.6165,-.0002;-2.6059,.3667,.0005;.4302,.5816,-.0006;.4124,-1.8314,.0005;-4.964,1.0018,.0013;-4.3576,-1.4171,-.0017;1.8233,.5535,-.0004;1.7975,-1.8473,.0007;2.5214,-.6564,.0002;-2.0593,-1.6247,-.0011;-.0902,1.5255,-.001;-.1265,-2.7734,.0009;-4.4892,1.9792,.0012;-5.5935,.9112,.8927;-5.5955,.9121,-.8888;-4.0181,-1.954,-.8959;-5.4463,-1.4453,-.0031;-4.0204,-1.9549,.8929;2.3319,-2.7886,.0012; 1.2933182 0.2358239 0.1999622 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= 394 394 394 394 394 MxSgAt= 24 MxSgA2= 24. 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= 384 RedAO= T EigKep= 1.20D-06 NBF= 384 NBsUse= 383 1.00D-06 EigRej= 5.52D-07 NBFU= 383 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= 394 394 394 394 394 MxSgAt= 24 MxSgA2= 24. 1 -2.11056081e+00 -1.81473958e+00 -1.59990335e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.005979780 -0.014927285 0.000154235 -0.015575099 0.004020141 -0.000025470 -0.005271084 -0.015647635 0.000197250 0.003069761 0.000955389 -0.000022321 0.000652425 0.006037733 -0.000079511 -0.003578312 -0.000034504 0.000010419 0.002335167 0.004051443 -0.000062445 0.002867074 -0.004625762 0.000042413 0.001209073 0.005241142 -0.000053824 0.005221698 -0.006333520 0.000073465 0.004417615 0.007544553 -0.000088233 0.003543760 0.003580157 -0.000040456 -0.000532537 0.005765709 -0.000057323 0.005499370 0.000774321 -0.000014257 0.001340061 0.000991725 -0.000007037 0.001588919 0.000131015 -0.000001790 0.001112403 0.000718942 -0.000008454 -0.002039869 -0.000820803 0.000011985 0.001067051 0.000681348 0.001976007 0.001063435 0.000640274 -0.001984321 -0.001256022 0.000379226 -0.001761389 0.001550424 -0.000295685 -0.000005603 -0.001261366 0.000403249 0.001753706 -0.001044169 0.000768830 -0.000007045 0.015647635 0.004083805 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1454.34156455373 -1454.34157087089 -0.000006317159 -1454.34157079506 0.000000075833 -1454.34157098166 -0.000000186607 -1454.34157099354 -0.000000011873 -1454.34157099478 -0.000000001248 -1454.34157099495 -0.000000000171 -1454.34157099494 0.000000000010 -1454.34157099495 -0.000000000009 -1454.34157099488 0.000000000074 -1454.34157099 10 1.449917574460e+03 -5.531344596946e+03 1.576951149075e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605701252 LenY= 6605542407 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) PT14644.500S Fri Sep 9 19:09:12 2022 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 Cl Cl O N N C C C C C C C C C H H H H H H H H H H 0.457938 0.468316 -0.378908 -0.105650 -0.248846 -0.302018 0.100086 0.046257 -0.693220 -0.194337 -0.346332 0.275249 -0.728528 0.024171 0.242191 0.198321 0.100685 0.187107 0.144835 0.144763 0.148687 0.164346 0.148746 0.146141 -0.00000 -101.55664 -101.55466 -19.09334 -14.36801 -14.35803 -10.31352 -10.25061 -10.24509 -10.24433 -10.23369 -10.21027 -10.20052 -10.19666 -10.18811 -9.47114 -9.46925 -7.23593 -7.23404 -7.22592 -7.22549 -7.22411 -7.22348 -1.06732 -0.96671 -0.94750 -0.91342 -0.85873 -0.84007 -0.76199 -0.75157 -0.74565 -0.70627 -0.64668 -0.62385 -0.59189 -0.56459 -0.53718 -0.50412 -0.50054 -0.49136 -0.47883 -0.45767 -0.44729 -0.44144 -0.43157 -0.43142 -0.42983 -0.41400 -0.40648 -0.39687 -0.38356 -0.36192 -0.34736 -0.32770 -0.30863 -0.30556 -0.28171 -0.26530 -0.25911 -0.23064 -0.03423 -0.02939 -0.02294 -0.00739 0.00261 0.01367 0.02196 0.02453 0.03045 0.03572 0.03930 0.04330 0.05231 0.05462 0.05713 0.05846 0.06609 0.07479 0.07483 0.08309 0.08815 0.09360 0.09860 0.10066 0.10525 0.11545 0.11566 0.11839 0.13248 0.13401 0.13679 0.13926 0.14225 0.14714 0.15039 0.16450 0.16697 0.16942 0.17182 0.17316 0.17635 0.18048 0.18318 0.19403 0.19425 0.19675 0.20698 0.21028 0.21228 0.22380 0.22905 0.23236 0.23575 0.23968 0.24280 0.24415 0.24888 0.25035 0.25795 0.26030 0.26793 0.27539 0.28106 0.28327 0.29381 0.29455 0.29635 0.30373 0.31425 0.31814 0.32231 0.33715 0.34127 0.35076 0.37129 0.37633 0.39123 0.41079 0.41688 0.43130 0.43878 0.44321 0.45372 0.45907 0.46530 0.47106 0.47550 0.48709 0.49306 0.50267 0.51243 0.52198 0.53460 0.53465 0.55402 0.55655 0.57013 0.57411 0.58637 0.59140 0.59835 0.60101 0.60572 0.60742 0.62037 0.63634 0.63984 0.64154 0.65900 0.66388 0.66653 0.67299 0.69087 0.70550 0.71143 0.72208 0.73732 0.74528 0.77147 0.78196 0.78873 0.80513 0.83182 0.83341 0.84470 0.85483 0.85693 0.86234 0.86421 0.86663 0.86840 0.87368 0.88954 0.90199 0.91163 0.92291 0.93644 0.95430 0.95962 0.97447 0.97628 0.98086 0.98398 1.02020 1.02021 1.04714 1.05833 1.07023 1.09382 1.09683 1.10212 1.12346 1.13546 1.14497 1.16796 1.22027 1.23318 1.24734 1.25077 1.26427 1.27707 1.27861 1.29588 1.31780 1.33574 1.37005 1.37045 1.39144 1.41493 1.42546 1.44031 1.44747 1.48644 1.50139 1.51008 1.52970 1.53004 1.53889 1.54770 1.56083 1.57258 1.57428 1.60559 1.62026 1.65263 1.65275 1.66073 1.68255 1.70026 1.70649 1.72886 1.74816 1.76380 1.78606 1.80412 1.81508 1.84890 1.85400 1.86119 1.87092 1.90028 1.90771 1.94056 1.95119 1.96881 1.98128 1.99181 2.00476 2.03424 2.05135 2.05629 2.06758 2.10852 2.11683 2.14931 2.15981 2.20701 2.23090 2.24963 2.25420 2.27846 2.30069 2.30308 2.32896 2.34625 2.39516 2.39836 2.40049 2.41365 2.42228 2.43470 2.43545 2.48919 2.49902 2.49974 2.52480 2.53724 2.55110 2.57805 2.58107 2.58355 2.60722 2.62696 2.62942 2.63888 2.68915 2.71110 2.71773 2.72239 2.74891 2.76369 2.77447 2.78775 2.79101 2.80662 2.84043 2.84722 2.87592 2.88416 2.91253 2.92580 2.93483 2.93895 3.01984 3.03713 3.06450 3.11564 3.15193 3.17151 3.21384 3.25235 3.34060 3.36333 3.36687 3.41717 3.49550 3.54072 3.58386 3.62799 3.64326 3.69091 3.71265 3.73197 3.74771 3.82214 3.86156 3.86822 3.87829 3.93710 3.96458 4.04708 4.07767 4.15677 4.73166 4.83724 4.86861 4.93402 5.05647 5.20131 5.34871 5.83004 9.76876 9.80944 23.48838 23.84004 23.89097 23.90306 23.91020 23.94170 23.99525 24.07567 24.15166 25.79061 25.87953 26.08924 26.21534 26.50790 26.76977 35.53278 35.63884 50.05238 215.75854 215.80429 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 Cl Cl O N N C C C C C C C C C H H H H H H H H H H 0.465811 0.476749 -0.378123 -0.108840 -0.254132 -0.345577 0.097588 0.050085 -0.689970 -0.191346 -0.340546 0.303018 -0.751596 0.024791 0.242490 0.202554 0.103765 0.188138 0.145495 0.145450 0.149790 0.164822 0.149904 0.149682 -0.00000 -2.19257035e+00 -1.85430389e+00 -1.05328044e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5730 -4.7132 -0.0027 7.2988 -83.7342 -93.5006 -99.5575 6.8666 0.0085 -0.0042 8.5299 -1.2365 -7.2934 6.8666 0.0085 -0.0042 -137.8355 -14.0324 0.0032 -1.6972 -18.8545 -0.0214 -3.2151 5.2380 -0.0107 -0.0073 -4932.4124 -1030.6860 -124.8293 54.7911 0.1457 28.8449 -0.0403 -0.0235 0.0075 -1047.3679 -940.8356 -210.8981 0.0380 0.0494 5.6337 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1454.341571 8.503E-9 3.877E-5 6.6952643,-1.2733031,-5.4219612,4.8339027,-0.0649596,-0.0437469 C01 [X(C9H10Cl2N2O1)] 2.2570943 1.7750716 -0.0213276 0.000021221 0.000041919 -0.000000424 0.000017536 -0.000005870 0.000000090 0.000049018 -0.000040953 0.000024973 -0.000142027 -0.000070161 0.000007806 -0.000010731 -0.000002954 0.000017331 0.000118837 0.000040053 -0.000000614 0.000108437 0.000062753 -0.000063420 0.000025179 -0.000037278 0.000002648 -0.000016251 -0.000027363 -0.000000920 -0.000015622 0.000052005 0.000006181 0.000005575 -0.000041996 0.000007315 -0.000118060 -0.000047127 0.000000559 -0.000021945 0.000075664 -0.000001041 -0.000046570 -0.000060834 0.000000548 -0.000022268 0.000028728 0.000003097 -0.000008101 0.000014202 -0.000000672 0.000017964 0.000011709 -0.000000242 -0.000002837 -0.000019407 -0.000000101 -0.000000773 -0.000005832 0.000004030 -0.000003294 -0.000005465 -0.000004974 0.000009101 0.000011505 -0.000002226 0.000004396 0.000017549 -0.000001435 0.000009779 0.000012767 0.000001480 0.000021434 -0.000003614 0.000000013 223.0150999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;4;5;3;15;16;17;18;19;20;21;22;23;24/rA:24nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5859,-1.9553,.0214;-4.088,.916,-.0069;2.3567,-1.5831,.0171;4.0802,-.0786,-.0023;1.8715,.6619,-.0089;.4664,.6412,-.0074;2.745,-.4237,.0033;-.2968,-.5305,.0051;-.1933,1.8802,-.0195;5.0791,-1.1421,.0103;4.559,1.2966,-.0183;-1.6881,-.4529,.0054;-1.5769,1.9453,-.0192;-2.3427,.781,-.0068;2.2695,1.5858,-.0194;.1897,-1.4922,.0147;.3787,2.8024,-.0293;4.5698,-2.102,.0208;5.7119,-1.0645,.9006;5.7128,-1.0844,-.8808;4.2383,1.8357,-.9182;5.648,1.286,-.0203;4.2417,1.8556,.8706;-2.0775,2.9049,-.0287; Gaussian 16 GINC-HASSIO APULGAR Optimization diuron CONF2 gas EM64L-G16RevC.01 66 C1[X(C9H10Cl2N2O)] 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 0 223.0150999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;4;5;3;15;16;17;18;19;20;21;22;23;24/rA:24nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5859,-1.9553,.0214;-4.088,.916,-.0069;2.3567,-1.5831,.0171;4.0802,-.0786,-.0023;1.8715,.6619,-.0089;.4664,.6412,-.0074;2.745,-.4237,.0033;-.2968,-.5305,.0051;-.1933,1.8802,-.0195;5.0791,-1.1421,.0103;4.559,1.2966,-.0183;-1.6881,-.4529,.0054;-1.5769,1.9453,-.0192;-2.3427,.781,-.0068;2.2695,1.5857,-.0194;.1897,-1.4922,.0147;.3787,2.8024,-.0293;4.5698,-2.102,.0208;5.7119,-1.0645,.9006;5.7128,-1.0844,-.8808;4.2383,1.8357,-.9182;5.648,1.286,-.0203;4.2417,1.8556,.8706;-2.0775,2.9049,-.0287; Optimization diuron CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/diuron/gas/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 1 2 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 10 11 11 11 12 13 13 12 14 7 7 10 11 6 7 15 8 9 12 16 13 17 18 19 20 21 22 23 14 14 24 1.7502 1.7506 1.2228 1.3791 1.4591 1.4563 1.4052 1.3935 1.006 1.3984 1.4038 1.3935 1.0778 1.3851 1.0853 1.0867 1.095 1.095 1.0969 1.0891 1.0969 1.3969 1.3936 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 10 6 6 7 5 5 8 3 3 4 6 6 12 6 6 13 4 4 4 18 18 19 4 4 4 21 21 22 1 1 8 9 9 14 2 2 12 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 10 11 11 7 15 15 8 9 9 4 5 5 12 16 16 13 17 17 18 19 20 19 20 20 21 22 23 22 23 23 8 14 14 14 24 24 12 13 13 118.7099 123.687 117.6031 127.974 114.1547 117.8713 123.9271 117.1853 118.8876 123.0069 122.6633 114.3298 119.8892 120.0916 120.0193 120.7267 120.1573 119.1159 108.8508 110.5464 110.5363 109.0014 109.0047 108.8692 112.1477 108.638 112.1554 107.1988 109.2543 107.2025 117.6704 121.1946 121.135 120.6377 120.24 119.1223 122.3677 118.9086 118.7237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 10 10 11 11 7 7 7 11 11 11 7 7 7 10 10 10 7 7 15 15 6 6 15 15 5 5 9 9 5 5 8 8 6 6 16 16 6 6 17 17 1 1 8 8 9 9 24 24 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 5 3 5 18 19 20 18 19 20 21 22 23 21 22 23 8 9 8 9 3 4 3 4 12 16 12 16 13 17 13 17 1 14 1 14 14 24 14 24 2 13 2 13 2 12 2 12 -0.0665 179.9626 -179.9833 0.0457 0.1166 -119.5784 119.8095 -179.9615 60.3435 -60.2685 -61.6514 -179.9582 61.7259 118.4309 0.1242 -118.1918 -0.1031 179.9086 179.9461 -0.0422 0.0171 179.9881 179.9663 -0.0627 -179.9885 0.0172 -0.0004 -179.9947 179.9873 -0.0138 -0.0016 179.9973 -179.9996 0.0021 -0.0054 179.9964 0.002 179.9999 -179.9969 0.001 0.0017 -179.9999 179.9999 -0.0017 179.9981 -0.0003 0.0002 -179.9983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00037 0.00021 0.00137 0.00274 0.00408 0.00570 0.01415 0.01503 0.01739 0.01903 0.02077 0.02284 0.02518 0.02727 0.02750 0.03111 0.05885 0.06153 0.06299 0.06332 0.06385 0.11419 0.11626 0.12237 0.12389 0.12878 0.13149 0.14953 0.16829 0.17191 0.17313 0.17546 0.18138 0.18278 0.19555 0.19896 0.21831 0.21978 0.23111 0.23843 0.24438 0.27301 0.30054 0.31894 0.32106 0.32364 0.32483 0.33182 0.34582 0.34788 0.35165 0.35658 0.36093 0.36705 0.37202 0.37425 0.41031 0.42671 0.44681 0.45999 0.46963 0.47071 0.50267 0.52697 0.61472 0.78957 Angle between quadratic step and forces= 81.68 degrees. 1 2 0.00093997 0.00000077 0.00000060 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.30745 3.30808 2.31078 2.60604 2.75726 2.75200 2.65539 2.63332 1.90099 2.64254 2.65278 2.63326 2.03676 2.61755 2.05087 2.05353 2.06929 2.06925 2.07281 2.05805 2.07286 2.63970 2.63354 2.04542 2.07188 2.15875 2.05256 2.23357 1.99238 2.05724 2.16294 2.04527 2.07498 2.14688 2.14088 1.99543 2.09246 2.09599 2.09473 2.10708 2.09714 2.07896 1.89980 1.92940 1.92922 1.90243 1.90249 1.90013 1.95735 1.89609 1.95748 1.87097 1.90685 1.87104 2.05374 2.11524 2.11420 2.10553 2.09858 2.07908 2.13572 2.07535 2.07212 -0.00116 3.14094 -3.14130 0.00080 0.00204 -2.08704 2.09107 -3.14092 1.05319 -1.05188 -1.07602 -3.14086 1.07732 2.06701 0.00217 -2.06284 -0.00180 3.14000 3.14065 -0.00074 0.00030 3.14139 3.14100 -0.00109 -3.14139 0.00030 -0.00001 -3.14150 3.14137 -0.00024 -0.00003 3.14155 -3.14159 0.00004 -0.00009 3.14153 0.00003 3.14159 -3.14154 0.00002 0.00003 -3.14159 3.14159 -0.00003 3.14156 -0.00001 0.00000 -3.14156 -0.00005 -0.00002 0.00002 -0.00014 -0.00003 0.00001 -0.00001 0.00004 0.00002 0.00007 0.00001 0.00009 -0.00002 0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00007 -0.00001 -0.00003 0.00005 -0.00002 0.00003 -0.00005 0.00002 0.00005 -0.00001 -0.00004 -0.00009 0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00009 0.00006 -0.00038 -0.00007 0.00000 -0.00009 0.00006 0.00005 0.00012 0.00005 0.00023 -0.00003 0.00003 0.00007 0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00002 0.00017 -0.00004 0.00000 0.00016 -0.00017 0.00001 -0.00021 0.00019 0.00018 0.00000 -0.00018 -0.00016 0.00005 0.00011 0.00010 -0.00003 -0.00007 0.00017 -0.00014 -0.00002 0.00007 0.00008 -0.00005 -0.00008 -0.00006 0.00005 0.00001 0.00011 0.00016 -0.00021 -0.00007 -0.00002 0.00002 0.00002 -0.00004 -0.00005 -0.00012 0.00016 -0.00001 0.00001 0.00000 -0.00095 -0.00132 0.00099 0.00062 0.00144 0.00145 0.00138 -0.00038 -0.00036 -0.00044 0.00064 0.00082 0.00067 0.00256 0.00274 0.00259 0.00161 0.00142 0.00077 0.00058 -0.00082 -0.00045 0.00004 0.00041 -0.00018 -0.00024 0.00002 -0.00005 0.00020 0.00022 0.00002 0.00004 -0.00001 -0.00005 0.00006 0.00002 -0.00003 0.00000 -0.00005 -0.00002 -0.00003 -0.00000 0.00001 0.00003 0.00003 0.00001 -0.00000 -0.00003 -0.00024 -0.00009 0.00006 -0.00038 -0.00007 0.00000 -0.00009 0.00006 0.00005 0.00012 0.00005 0.00023 -0.00003 0.00003 0.00007 0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00002 0.00017 -0.00004 0.00000 0.00016 -0.00017 0.00001 -0.00021 0.00019 0.00018 0.00000 -0.00018 -0.00016 0.00005 0.00011 0.00010 -0.00003 -0.00007 0.00017 -0.00014 -0.00002 0.00007 0.00008 -0.00005 -0.00008 -0.00006 0.00005 0.00001 0.00011 0.00016 -0.00021 -0.00007 -0.00002 0.00002 0.00002 -0.00004 -0.00005 -0.00012 0.00016 -0.00001 0.00001 0.00000 -0.00095 -0.00132 0.00099 0.00062 0.00144 0.00145 0.00138 -0.00038 -0.00036 -0.00044 0.00064 0.00082 0.00067 0.00256 0.00274 0.00259 0.00161 0.00142 0.00077 0.00058 -0.00082 -0.00045 0.00004 0.00041 -0.00018 -0.00024 0.00002 -0.00005 0.00020 0.00022 0.00002 0.00004 -0.00001 -0.00005 0.00006 0.00002 -0.00003 0.00000 -0.00005 -0.00002 -0.00003 -0.00000 0.00001 0.00003 0.00003 0.00001 -0.00000 -0.00003 3.30721 3.30799 2.31085 2.60566 2.75719 2.75200 2.65530 2.63338 1.90104 2.64266 2.65283 2.63349 2.03672 2.61759 2.05094 2.05357 2.06932 2.06923 2.07280 2.05806 2.07290 2.63967 2.63371 2.04537 2.07188 2.15891 2.05239 2.23358 1.99217 2.05744 2.16311 2.04527 2.07480 2.14671 2.14093 1.99554 2.09256 2.09596 2.09466 2.10724 2.09700 2.07894 1.89987 1.92948 1.92917 1.90235 1.90243 1.90017 1.95735 1.89620 1.95764 1.87076 1.90678 1.87102 2.05375 2.11527 2.11417 2.10548 2.09847 2.07924 2.13571 2.07536 2.07212 -0.00211 3.13962 -3.14031 0.00142 0.00348 -2.08558 2.09245 -3.14130 1.05283 -1.05232 -1.07538 -3.14004 1.07799 2.06957 0.00490 -2.06025 -0.00019 3.14141 3.14143 -0.00016 -0.00052 3.14093 3.14104 -0.00069 -3.14157 0.00006 0.00002 -3.14155 3.14157 -0.00002 -0.00001 3.14158 3.14159 -0.00001 -0.00004 3.14155 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 -0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000026 0.003253 0.000940 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.382549e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 398 A 384 A 384 618 398 60 60 1050.1560930449 24 24 24 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 -0.0217906284 0.000000 3.240609 0.000000 4.956601 6.912396 0.000000 6.925260 8.228590 2.287859 0.000000 5.168998 5.964914 2.297037 2.329604 0.000000 4.007362 4.562767 2.919103 3.684761 1.405172 0.000000 5.546603 6.963174 1.222815 1.379057 1.393492 2.515150 0.000000 2.696329 4.057840 2.854703 4.400278 2.474547 1.398372 3.043705 0.000000 4.520717 4.012324 4.300991 4.701089 2.397404 1.403790 3.733925 2.413031 0.000000 7.707956 9.395313 2.757823 1.459079 3.680176 4.945368 2.442106 5.410535 6.077268 0.000000 7.850228 8.655446 3.625500 1.456295 2.761510 4.144756 2.500088 5.188243 4.788031 2.493748 0.000000 1.750228 2.762949 4.199766 5.780448 3.730088 2.416450 4.433229 1.393463 2.771009 6.802159 6.487529 0.000000 4.029159 2.713906 5.284380 6.008310 3.679473 2.424105 4.928684 2.787272 1.385149 7.337251 6.170146 2.400937 0.000000 2.747203 1.750561 5.260623 6.480179 4.215835 2.812613 5.228416 2.430197 2.414176 7.666884 6.920963 1.396867 1.393612 0.000000 6.009572 6.392709 3.170267 2.459503 1.005962 2.035515 2.065048 3.326378 2.480326 3.916111 2.307731 4.451876 3.863173 4.681868 0.000000 2.813898 4.909045 2.168983 4.139455 2.733029 2.151384 2.769828 1.077805 3.394272 4.901926 5.183651 2.146196 3.865046 3.403058 3.714938 0.000000 5.605986 4.848827 4.811174 4.690624 2.609652 2.163140 4.001004 3.400845 1.085272 6.136283 4.443232 3.856198 2.135267 3.390103 2.248392 4.299026 0.000000 7.157157 9.168806 2.273070 2.081917 3.862799 4.935906 2.479280 5.114041 6.208593 1.086679 3.398888 6.471526 7.359644 7.489644 4.346561 4.422369 6.451413 0.000000 8.391617 10.039142 3.508066 2.109380 4.307733 5.590023 3.165123 6.098455 6.662524 1.095023 2.783610 7.478974 7.939256 8.312964 4.440769 5.609168 6.652839 1.776180 0.000000 8.392888 10.041034 3.509726 2.109235 4.308839 5.591511 3.166368 6.099764 6.664319 1.094998 2.782903 7.480480 7.941161 8.314748 4.441673 5.610124 6.654699 1.776196 1.781477 0.000000 7.862778 8.426386 4.012866 2.127995 2.793989 4.059953 2.860682 5.197901 4.522007 3.230527 1.096883 6.419709 5.885306 6.726981 2.178631 5.323215 4.076851 4.061654 3.726993 3.271508 0.000000 8.849019 9.743121 4.366465 2.078607 3.827818 5.221590 3.369127 6.216221 5.871495 2.494103 1.089071 7.539464 7.254989 8.006691 3.391836 6.124859 5.483167 3.555716 2.525300 2.522629 1.759453 0.000000 7.865041 8.428324 4.013198 2.128109 2.795707 4.061753 2.861277 5.199975 4.523482 3.229132 1.096909 6.421815 5.886919 6.728906 2.180450 5.325314 4.077812 4.061040 3.269437 3.724913 1.788822 1.759516 0.000000 4.886989 2.828187 6.309281 6.842489 4.541553 3.405402 5.859819 3.869655 2.144839 8.221710 6.828628 3.380550 1.082388 2.140548 4.542742 4.947418 2.458369 8.322155 8.791724 8.793763 6.467119 7.893345 6.468506 0.000000 C9H10Cl2N2O 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 0 223.0150999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;4;5;3;15;16;17;18;19;20;21;22;23;24/rA:24nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6672,2.0869,-.0009;4.2704,-.7293,.0005;-2.2591,1.5393,.0017;-3.928,-.0256,-.0006;-1.6943,-.6872,-.0006;-.2909,-.6165,-.0002;-2.6059,.3667,.0005;.4302,.5816,-.0006;.4124,-1.8314,.0005;-4.964,1.0018,.0013;-4.3576,-1.4171,-.0017;1.8233,.5535,-.0004;1.7975,-1.8473,.0007;2.5214,-.6564,.0002;-2.0593,-1.6247,-.0011;-.0902,1.5255,-.001;-.1265,-2.7734,.0009;-4.4892,1.9792,.0012;-5.5935,.9112,.8927;-5.5955,.9121,-.8888;-4.0181,-1.954,-.8959;-5.4463,-1.4453,-.0031;-4.0204,-1.9549,.8929;2.3319,-2.7886,.0012; 1.2933182 0.2358239 0.1999622 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= 384 RedAO= T EigKep= 1.20D-06 NBF= 384 NBsUse= 383 1.00D-06 EigRej= 5.52D-07 NBFU= 383 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= 394 394 394 394 394 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1454.34157099498 -1454.34157099 1 1.449917574291e+03 -5.531344597124e+03 1.576951149421e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605701252 LenY= 6605542407 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7412 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2763894025. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 73920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.58D-14 1.33D-09 XBig12= 2.32D+02 1.02D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.58D-14 1.33D-09 XBig12= 5.08D+01 1.57D+00. 72 vectors produced by pass 2 Test12= 2.58D-14 1.33D-09 XBig12= 4.48D-01 7.75D-02. 72 vectors produced by pass 3 Test12= 2.58D-14 1.33D-09 XBig12= 2.61D-03 5.56D-03. 72 vectors produced by pass 4 Test12= 2.58D-14 1.33D-09 XBig12= 7.74D-06 3.68D-04. 64 vectors produced by pass 5 Test12= 2.58D-14 1.33D-09 XBig12= 1.77D-08 1.61D-05. 37 vectors produced by pass 6 Test12= 2.58D-14 1.33D-09 XBig12= 2.65D-11 7.08D-07. 3 vectors produced by pass 7 Test12= 2.58D-14 1.33D-09 XBig12= 3.13D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 464 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.594 3.335 155.255 0.002 -0.004 86.859 295.639 10.784 252.174 0.014 -0.010 132.952 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20431.100S Fri Sep 9 19:30:37 2022 -101.55664 -101.55466 -19.09334 -14.36801 -14.35803 -10.31352 -10.25061 -10.24509 -10.24433 -10.23369 -10.21027 -10.20052 -10.19666 -10.18811 -9.47114 -9.46925 -7.23593 -7.23404 -7.22592 -7.22549 -7.22411 -7.22348 -1.06732 -0.96671 -0.94750 -0.91342 -0.85873 -0.84007 -0.76199 -0.75157 -0.74565 -0.70627 -0.64668 -0.62385 -0.59189 -0.56459 -0.53718 -0.50412 -0.50054 -0.49136 -0.47883 -0.45767 -0.44729 -0.44144 -0.43157 -0.43142 -0.42983 -0.41400 -0.40648 -0.39687 -0.38356 -0.36192 -0.34736 -0.32770 -0.30863 -0.30556 -0.28171 -0.26530 -0.25911 -0.23064 -0.03423 -0.02939 -0.02294 -0.00739 0.00261 0.01367 0.02196 0.02453 0.03045 0.03572 0.03930 0.04330 0.05231 0.05462 0.05713 0.05846 0.06609 0.07479 0.07483 0.08309 0.08815 0.09360 0.09860 0.10066 0.10525 0.11545 0.11566 0.11839 0.13248 0.13401 0.13679 0.13926 0.14225 0.14714 0.15039 0.16450 0.16697 0.16942 0.17182 0.17316 0.17635 0.18048 0.18318 0.19403 0.19425 0.19675 0.20698 0.21028 0.21228 0.22380 0.22905 0.23236 0.23575 0.23968 0.24280 0.24415 0.24888 0.25035 0.25795 0.26030 0.26793 0.27539 0.28106 0.28327 0.29381 0.29455 0.29635 0.30373 0.31425 0.31814 0.32231 0.33715 0.34127 0.35076 0.37129 0.37633 0.39123 0.41079 0.41688 0.43130 0.43878 0.44321 0.45372 0.45907 0.46530 0.47106 0.47550 0.48709 0.49306 0.50267 0.51243 0.52198 0.53460 0.53465 0.55402 0.55655 0.57013 0.57411 0.58637 0.59140 0.59835 0.60101 0.60572 0.60742 0.62037 0.63634 0.63984 0.64154 0.65900 0.66388 0.66653 0.67299 0.69087 0.70550 0.71143 0.72208 0.73732 0.74528 0.77147 0.78196 0.78873 0.80513 0.83182 0.83341 0.84470 0.85483 0.85693 0.86234 0.86421 0.86663 0.86840 0.87368 0.88954 0.90199 0.91163 0.92291 0.93644 0.95430 0.95962 0.97447 0.97628 0.98086 0.98398 1.02020 1.02021 1.04714 1.05833 1.07023 1.09382 1.09683 1.10212 1.12346 1.13546 1.14497 1.16796 1.22027 1.23318 1.24734 1.25077 1.26427 1.27707 1.27861 1.29588 1.31780 1.33574 1.37005 1.37045 1.39144 1.41493 1.42546 1.44031 1.44747 1.48644 1.50139 1.51008 1.52970 1.53004 1.53889 1.54770 1.56083 1.57258 1.57428 1.60559 1.62026 1.65263 1.65275 1.66073 1.68255 1.70026 1.70649 1.72886 1.74816 1.76380 1.78606 1.80412 1.81508 1.84890 1.85400 1.86119 1.87092 1.90028 1.90771 1.94056 1.95119 1.96881 1.98128 1.99181 2.00476 2.03424 2.05135 2.05629 2.06758 2.10852 2.11683 2.14931 2.15981 2.20701 2.23090 2.24963 2.25420 2.27846 2.30069 2.30308 2.32896 2.34625 2.39516 2.39836 2.40049 2.41365 2.42228 2.43470 2.43545 2.48919 2.49902 2.49974 2.52480 2.53724 2.55110 2.57805 2.58107 2.58355 2.60722 2.62696 2.62942 2.63888 2.68915 2.71110 2.71773 2.72239 2.74891 2.76369 2.77447 2.78775 2.79101 2.80662 2.84043 2.84722 2.87592 2.88416 2.91253 2.92580 2.93483 2.93895 3.01984 3.03713 3.06450 3.11564 3.15193 3.17151 3.21384 3.25235 3.34060 3.36333 3.36687 3.41717 3.49550 3.54072 3.58386 3.62799 3.64326 3.69091 3.71265 3.73197 3.74771 3.82214 3.86156 3.86822 3.87829 3.93710 3.96458 4.04708 4.07767 4.15677 4.73166 4.83724 4.86861 4.93402 5.05647 5.20131 5.34871 5.83004 9.76876 9.80944 23.48838 23.84004 23.89097 23.90306 23.91020 23.94170 23.99525 24.07567 24.15166 25.79061 25.87953 26.08924 26.21534 26.50790 26.76977 35.53278 35.63884 50.05238 215.75854 215.80429 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 Cl Cl O N N C C C C C C C C C H H H H H H H H H H 0.465811 0.476749 -0.378123 -0.108840 -0.254132 -0.345577 0.097588 0.050085 -0.689970 -0.191346 -0.340546 0.303018 -0.751596 0.024791 0.242490 0.202554 0.103765 0.188138 0.145495 0.145450 0.149790 0.164822 0.149904 0.149682 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 Cl Cl O N N C C C C C C C C C 0.465811 0.476749 -0.378123 -0.108840 -0.011643 -0.345577 0.097588 0.252638 -0.586205 0.287737 0.123971 0.303018 -0.601914 0.024791 -0.00000 -2.19257069e+00 -1.85430344e+00 -1.05329171e-03 2.28593616e+02 3.33520759e+00 1.55254801e+02 2.21320204e-03 -3.82557817e-03 8.68586759e+01 -66.9723 -3.9440 -3.2737 -0.0023 0.0013 0.0019 1.6395 10.4638 35.7500 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -66.9721 10.2724 35.7493 77.4007 99.3635 111.6498 153.2080 185.1103 194.2648 219.6234 220.1414 262.3426 326.9566 386.2031 407.2372 420.4103 429.2613 450.6338 465.3636 517.1259 587.6708 632.1887 686.8634 702.6382 721.8321 749.4159 807.6935 878.6891 912.6751 930.0436 946.8319 1035.0083 1036.1833 1084.6740 1123.8764 1145.0775 1160.3816 1174.7840 1190.4750 1250.5058 1283.9330 1288.5060 1326.4105 1376.5036 1414.8297 1439.6143 1477.7105 1498.3080 1504.1820 1508.7568 1510.6469 1526.3984 1544.7564 1615.4902 1634.7770 1736.2381 2988.4019 3009.9006 3034.6328 3056.7852 3123.3565 3157.1608 3159.1349 3199.2355 3249.7970 3649.2745 1.5639 3.5601 5.3244 2.8716 6.0106 4.0436 1.4506 3.2375 12.3123 2.1940 6.2987 9.5006 5.6941 4.4656 8.7210 1.2077 3.4134 3.1499 6.5274 6.2049 4.2862 5.0844 6.8641 3.9065 7.4466 10.7281 1.4577 5.3257 1.3958 7.2206 1.3230 4.6050 2.6622 1.4492 1.2305 2.2436 1.3200 1.8981 1.5778 2.6156 1.5267 5.1372 5.0819 2.9708 3.2850 1.1437 1.1863 1.0414 2.4120 1.1004 1.0397 1.1491 2.4459 3.6829 5.2936 7.6178 1.0397 1.0392 1.1051 1.1052 1.0945 1.0896 1.0957 1.0934 1.0918 1.0760 0.0041 0.0002 0.0040 0.0101 0.0350 0.0297 0.0201 0.0654 0.2738 0.0624 0.1798 0.3852 0.3586 0.3924 0.8521 0.1258 0.3706 0.3769 0.8329 0.9776 0.8721 1.1972 1.9080 1.1363 2.2860 3.5499 0.5603 2.4227 0.6850 3.6798 0.6988 2.9065 1.6841 1.0045 0.9157 1.7332 1.0472 1.5434 1.3175 2.4099 1.4828 5.0252 5.2678 3.3165 3.8743 1.3966 1.5262 1.3774 3.2153 1.4758 1.3979 1.5774 3.4389 5.6631 8.3352 13.5300 5.4706 5.5472 5.9963 6.0845 6.2906 6.3990 6.4430 6.5937 6.7934 8.4425 0.9122 1.7992 0.0001 7.0745 1.4661 0.1512 0.0394 0.0301 0.2401 1.2192 0.2202 0.0346 0.0264 13.5109 15.8023 59.2161 0.2052 0.9951 2.4301 19.5466 6.1860 0.2331 23.7198 1.3837 16.5974 15.3298 31.9963 9.7634 17.2465 16.9153 2.9494 13.5588 33.1796 22.5028 0.0460 102.5360 0.7133 220.9303 56.0630 72.1451 5.5297 30.3799 96.0312 121.0656 194.3393 13.3782 24.8828 17.6684 150.7697 67.0023 0.4622 73.0277 538.9739 193.9552 25.6680 349.4359 46.5365 81.6014 35.1798 33.3841 14.1480 12.5731 0.8254 1.4929 23.4079 25.5472 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.18 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.04 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.11 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.14 -0.30 -0.09 -0.33 0.30 0.09 -0.33 -0.30 0.19 -0.25 -0.00 -0.00 0.37 0.30 -0.19 -0.25 -0.00 -0.00 -0.01 0.00 0.00 0.12 0.00 -0.00 -0.03 -0.00 0.00 -0.21 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 -0.07 0.00 0.00 0.04 -0.00 -0.00 -0.09 0.00 0.00 -0.11 -0.00 -0.00 0.30 0.00 0.00 0.04 -0.00 -0.00 -0.09 0.00 -0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.08 -0.00 -0.00 -0.14 -0.00 0.00 -0.38 0.10 0.21 -0.02 -0.10 -0.21 -0.02 -0.12 -0.16 0.35 -0.00 -0.00 0.45 0.12 0.16 0.35 -0.00 -0.00 -0.14 0.00 -0.00 -0.04 -0.00 0.00 0.20 0.00 -0.00 0.01 -0.00 -0.00 0.09 -0.00 0.00 -0.28 -0.00 0.00 -0.20 0.00 -0.00 -0.05 0.00 0.00 -0.18 -0.00 0.00 -0.14 0.00 -0.00 0.24 -0.00 -0.00 0.11 0.00 0.00 -0.07 -0.00 0.00 -0.03 -0.00 0.00 0.02 -0.00 0.00 -0.33 0.00 0.00 -0.23 -0.00 0.00 -0.16 0.00 -0.00 0.17 0.13 0.00 0.32 -0.12 -0.00 0.32 -0.22 0.05 -0.00 -0.00 -0.00 0.39 0.22 -0.05 -0.00 -0.00 0.00 0.02 -0.00 0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.28 0.00 0.00 -0.09 0.00 -0.00 -0.05 0.00 -0.00 -0.01 0.00 -0.00 0.07 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.19 -0.00 0.00 0.07 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.35 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.58 0.16 0.29 -0.04 -0.16 -0.29 -0.04 -0.20 -0.06 0.03 -0.00 -0.00 0.32 0.20 0.06 0.03 0.00 -0.00 0.00 0.18 -0.02 0.00 -0.02 -0.12 -0.00 -0.18 0.10 0.00 -0.04 -0.08 -0.00 0.00 0.15 -0.00 -0.01 0.16 0.00 -0.08 0.07 -0.00 0.04 0.13 0.00 -0.06 0.13 0.00 -0.18 -0.23 -0.00 0.14 -0.14 -0.00 0.05 0.06 0.00 -0.07 0.05 0.00 -0.01 0.01 0.00 0.05 0.13 -0.00 0.08 0.16 -0.00 -0.11 0.16 0.00 -0.31 -0.16 -0.00 -0.16 -0.31 0.00 -0.17 -0.31 0.00 0.20 -0.10 -0.00 0.14 -0.28 0.00 0.20 -0.10 -0.00 -0.12 0.02 0.00 0.00 -0.00 -0.08 -0.00 -0.00 0.15 -0.00 0.00 0.04 -0.00 -0.00 0.02 -0.00 0.00 0.21 0.00 0.00 0.01 -0.00 0.00 0.09 0.00 0.00 0.05 -0.00 0.00 -0.22 -0.00 -0.00 -0.08 0.00 -0.00 0.03 0.00 0.00 -0.03 -0.00 0.00 -0.24 0.00 0.00 -0.09 0.00 0.00 0.26 0.00 0.00 0.15 -0.00 0.00 -0.33 -0.00 -0.00 0.06 -0.14 -0.06 -0.19 0.14 0.06 -0.19 0.28 -0.09 0.19 0.00 -0.00 -0.33 -0.28 0.08 0.19 -0.00 -0.00 -0.35 0.00 0.00 0.03 0.00 -0.00 -0.02 -0.00 -0.00 0.06 -0.00 -0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.03 -0.00 -0.00 -0.05 -0.00 -0.00 0.10 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.00 0.00 -0.00 -0.09 0.00 0.00 -0.11 -0.00 0.00 0.07 0.00 -0.00 0.35 -0.26 -0.24 -0.26 0.26 0.24 -0.26 0.27 -0.15 0.29 -0.00 0.00 -0.26 -0.27 0.15 0.29 -0.00 0.00 0.08 -0.00 -0.00 -0.10 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 -0.00 0.06 0.00 0.00 -0.07 0.00 0.00 0.27 0.00 -0.00 -0.07 0.00 -0.00 0.04 -0.00 0.00 0.06 -0.00 0.00 0.19 0.00 -0.00 -0.01 0.00 -0.00 0.11 0.00 0.00 -0.33 -0.00 0.00 0.33 0.00 -0.00 -0.24 0.00 -0.00 0.44 -0.14 -0.30 -0.09 0.14 0.30 -0.09 -0.13 -0.08 0.05 -0.00 0.00 0.21 0.13 0.08 0.05 0.00 -0.00 -0.11 0.34 -0.22 -0.00 0.01 0.31 -0.00 -0.09 -0.12 -0.00 -0.15 -0.03 0.00 -0.07 -0.08 -0.00 -0.03 -0.00 0.00 -0.11 -0.11 -0.00 -0.02 0.02 0.00 0.01 0.01 -0.00 -0.05 0.08 0.00 -0.33 0.02 -0.00 -0.01 -0.02 0.00 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.11 -0.00 -0.01 0.03 0.00 0.02 0.00 -0.00 0.04 0.03 -0.00 -0.06 0.14 0.00 -0.06 0.14 0.00 -0.40 -0.02 0.00 -0.34 0.17 -0.00 -0.40 -0.02 -0.00 0.01 -0.01 -0.00 0.00 0.02 -0.03 0.01 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.20 -0.00 -0.01 -0.14 0.00 0.01 -0.02 -0.01 -0.02 0.02 0.00 0.01 0.08 0.01 0.01 -0.05 0.00 0.01 -0.05 -0.04 -0.00 -0.03 0.01 0.01 0.09 0.01 0.01 0.03 0.01 0.01 0.08 0.01 -0.01 0.02 0.00 0.01 0.08 0.01 0.01 -0.13 0.01 0.00 -0.39 0.05 0.31 0.02 -0.05 -0.28 0.02 0.32 0.04 0.08 -0.04 0.02 -0.50 -0.42 -0.05 0.08 0.01 0.01 0.01 -0.03 -0.16 -0.01 -0.09 0.19 -0.01 0.06 0.14 -0.00 0.11 0.06 0.07 0.01 0.08 -0.05 -0.02 -0.05 -0.01 0.08 0.14 0.01 -0.04 -0.06 0.03 -0.06 -0.08 -0.02 -0.01 -0.07 -0.02 0.32 0.00 -0.01 -0.07 -0.10 0.03 -0.05 -0.10 0.01 -0.08 -0.09 0.03 -0.07 0.12 0.01 -0.04 -0.06 0.03 -0.10 -0.06 -0.05 -0.12 -0.01 -0.13 0.02 -0.04 0.01 -0.01 -0.24 0.01 0.53 0.07 0.03 0.33 -0.18 -0.17 0.28 0.04 0.03 -0.05 -0.10 0.00 -0.14 -0.06 0.00 0.29 0.04 0.00 -0.22 0.18 0.00 -0.13 0.09 0.00 -0.04 0.12 -0.00 0.01 -0.07 -0.00 -0.12 0.15 0.00 0.10 -0.14 -0.00 0.07 -0.06 -0.00 -0.27 -0.03 -0.00 -0.09 0.08 0.00 0.10 -0.16 -0.00 0.12 -0.08 0.00 0.20 -0.11 0.00 -0.11 0.15 -0.00 0.15 -0.11 -0.00 0.11 -0.08 0.00 -0.42 0.04 -0.00 -0.26 -0.13 -0.00 -0.26 -0.13 0.00 -0.09 0.08 -0.00 -0.09 0.05 -0.00 -0.09 0.08 0.00 0.06 -0.12 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.07 0.00 -0.00 0.02 -0.00 0.00 -0.06 -0.00 -0.00 0.20 -0.00 -0.00 -0.20 -0.00 0.00 0.05 -0.00 -0.00 -0.19 0.00 -0.00 -0.29 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.11 0.00 0.00 0.18 -0.00 0.00 0.39 -0.00 -0.00 0.41 -0.00 -0.00 -0.25 0.00 -0.00 -0.52 -0.00 0.00 0.03 0.00 -0.04 -0.00 -0.00 0.04 -0.00 -0.09 -0.01 -0.03 -0.00 -0.00 0.14 0.10 0.01 -0.03 0.00 0.00 0.20 -0.09 -0.10 0.00 0.04 0.02 -0.00 -0.19 0.04 0.00 0.04 -0.13 -0.00 0.06 0.10 0.00 0.02 0.14 -0.00 -0.01 -0.02 -0.00 0.02 0.10 -0.00 -0.04 0.12 -0.00 0.28 0.08 0.00 -0.03 -0.12 -0.00 0.01 -0.05 -0.00 -0.04 -0.01 0.00 0.01 -0.05 0.00 0.10 0.08 -0.00 0.09 0.14 -0.00 -0.12 0.17 -0.00 0.55 -0.05 0.00 0.26 0.27 0.00 0.26 0.27 -0.00 -0.06 -0.14 0.00 -0.03 -0.05 0.00 -0.06 -0.14 -0.00 -0.13 -0.06 0.00 -0.08 -0.16 0.00 0.18 -0.02 0.00 0.30 -0.20 0.00 -0.07 0.07 -0.00 -0.13 -0.11 -0.00 -0.15 0.20 0.00 -0.04 -0.09 0.00 -0.10 0.17 0.00 -0.08 0.27 -0.00 -0.13 0.03 -0.00 0.15 0.01 0.00 -0.08 -0.01 -0.00 -0.08 0.16 0.00 0.04 0.06 -0.00 0.03 -0.17 0.01 0.05 0.24 0.00 -0.08 0.27 -0.00 -0.15 0.05 -0.00 -0.12 0.01 0.00 -0.12 0.01 -0.00 0.26 0.08 0.00 0.15 -0.21 0.00 0.26 0.08 0.00 -0.22 0.08 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.00 -0.00 -0.04 0.00 0.00 -0.10 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 0.03 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.02 0.00 -0.00 0.02 -0.00 -0.00 -0.03 -0.00 -0.00 0.98 -0.00 -0.00 0.08 0.00 -0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.05 -0.01 0.01 0.00 -0.00 0.11 0.05 0.01 0.01 0.00 0.00 0.03 0.06 0.03 -0.00 0.05 -0.02 0.00 -0.15 -0.01 -0.00 -0.08 0.03 0.00 -0.09 -0.06 0.00 -0.07 -0.11 -0.00 -0.10 -0.02 -0.00 -0.08 -0.08 -0.00 0.01 -0.07 0.00 0.04 0.19 0.00 0.21 -0.05 -0.00 -0.05 0.04 0.00 0.03 0.05 -0.00 0.00 0.06 0.00 -0.11 -0.05 -0.01 -0.14 -0.11 -0.00 0.10 -0.13 0.00 0.26 0.09 0.00 0.04 0.32 0.00 0.04 0.33 -0.00 0.36 0.04 0.00 0.22 -0.35 -0.00 0.36 0.04 0.00 0.08 0.07 -0.00 0.00 0.00 0.02 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.05 0.00 -0.00 -0.11 0.00 -0.00 -0.00 -0.00 0.00 0.18 0.00 -0.00 -0.15 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.21 -0.00 0.00 0.24 0.00 -0.00 -0.15 -0.00 0.00 -0.22 -0.00 0.00 0.55 0.00 -0.00 -0.12 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.66 0.04 0.19 -0.00 0.05 0.08 -0.00 0.09 -0.10 -0.00 -0.07 -0.02 -0.00 -0.05 0.01 0.00 -0.05 0.08 -0.00 -0.06 -0.05 -0.00 0.16 -0.02 -0.00 -0.24 -0.02 -0.00 -0.01 0.06 0.00 0.04 -0.07 -0.00 0.18 -0.13 0.00 -0.23 -0.22 0.00 -0.01 -0.27 0.00 0.03 -0.02 0.00 0.28 0.04 -0.00 -0.40 0.07 -0.00 0.11 0.01 0.00 -0.02 0.13 0.00 -0.02 0.14 -0.00 0.11 -0.03 0.00 0.05 -0.19 -0.00 0.11 -0.03 -0.00 -0.38 -0.31 0.00 0.07 0.04 -0.00 0.18 -0.00 0.00 0.05 0.12 0.00 0.16 -0.07 0.00 -0.12 0.02 -0.00 -0.18 -0.11 -0.00 0.08 0.10 0.00 -0.18 -0.08 0.00 -0.20 -0.08 0.00 0.18 -0.18 -0.00 -0.09 -0.01 -0.00 -0.14 0.05 0.00 -0.17 0.08 -0.00 -0.07 0.06 -0.00 -0.28 0.09 0.00 -0.24 -0.11 0.00 -0.12 -0.13 0.00 0.10 -0.14 -0.00 0.18 -0.21 -0.00 0.18 -0.21 0.00 -0.24 -0.10 -0.01 -0.09 0.28 0.00 -0.24 -0.10 0.00 -0.16 0.08 -0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.07 -0.00 0.00 0.36 -0.00 0.00 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 -0.07 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.34 0.00 0.00 0.03 -0.00 0.00 0.20 0.00 0.00 -0.20 -0.00 -0.00 -0.19 0.00 -0.00 -0.73 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.30 0.01 0.03 0.00 0.05 0.00 -0.00 -0.25 -0.09 -0.00 0.13 0.10 0.00 0.07 -0.17 -0.00 0.03 0.05 0.00 0.05 -0.15 0.00 -0.07 0.12 -0.00 -0.02 0.03 0.00 0.03 -0.07 -0.00 0.10 0.32 0.00 -0.06 -0.01 -0.00 -0.04 -0.11 -0.00 -0.06 -0.07 0.00 0.16 -0.20 -0.00 -0.09 0.11 -0.00 -0.14 0.10 -0.00 -0.25 0.06 -0.00 0.05 -0.28 -0.01 0.05 -0.28 0.01 0.05 0.28 0.00 0.10 0.36 0.00 0.05 0.28 0.00 -0.09 -0.14 -0.00 -0.03 -0.04 0.00 -0.09 0.02 -0.00 -0.09 -0.04 -0.00 0.07 0.02 0.00 -0.12 -0.08 -0.00 -0.13 -0.03 -0.00 -0.02 -0.04 0.00 0.26 -0.26 0.00 -0.10 0.09 0.00 0.10 -0.09 -0.00 0.05 0.15 0.00 0.26 -0.04 -0.00 -0.12 0.33 -0.00 0.20 0.09 0.00 -0.11 -0.08 -0.00 0.41 -0.18 0.00 0.13 -0.04 0.00 -0.00 -0.05 -0.00 0.10 -0.16 -0.00 0.10 -0.16 0.00 0.01 0.12 -0.00 0.05 0.20 0.00 0.01 0.12 0.00 -0.19 0.29 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.24 -0.00 0.00 -0.02 -0.00 0.00 0.13 0.00 0.00 0.15 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.24 0.00 -0.00 -0.17 0.00 0.00 0.29 -0.00 -0.00 0.09 -0.00 0.00 0.60 0.00 0.00 0.51 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.33 -0.04 -0.08 0.00 0.08 0.00 0.00 -0.03 -0.08 -0.00 -0.04 0.01 -0.00 0.28 0.10 0.00 0.22 -0.05 -0.00 0.07 -0.09 -0.00 0.12 -0.02 0.00 -0.23 -0.27 0.00 -0.13 0.11 0.00 -0.01 -0.01 -0.00 0.06 0.23 -0.00 -0.26 0.15 -0.00 -0.16 0.16 0.00 0.35 0.07 0.00 -0.14 -0.16 0.00 -0.27 -0.24 0.00 -0.14 0.11 0.00 -0.12 0.07 0.00 -0.12 0.07 -0.00 0.04 0.01 0.01 -0.01 -0.10 0.00 0.04 0.01 -0.01 -0.04 0.28 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.26 -0.00 0.00 -0.19 -0.00 0.00 -0.18 0.00 -0.00 -0.01 -0.00 -0.00 0.84 -0.00 0.00 0.03 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.03 -0.00 0.00 -0.04 0.00 -0.00 -0.02 -0.00 0.00 0.04 0.00 0.00 -0.32 -0.00 -0.00 -0.01 -0.00 0.00 0.13 0.00 -0.00 0.02 0.03 -0.07 0.01 -0.03 0.07 0.01 -0.03 -0.08 -0.00 -0.00 -0.00 0.03 0.03 0.08 -0.00 0.00 0.00 0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 0.00 0.10 -0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.13 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.09 0.00 0.00 0.06 0.00 -0.00 0.04 0.00 -0.00 -0.11 -0.00 0.00 0.74 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.63 -0.01 -0.02 0.00 0.01 -0.00 0.00 0.07 -0.15 -0.00 -0.13 -0.02 0.00 -0.12 0.25 0.00 0.02 0.03 -0.00 -0.24 -0.01 -0.00 0.05 0.05 -0.00 0.02 -0.15 0.00 0.17 -0.21 -0.00 0.04 0.22 0.00 0.04 0.11 0.00 0.09 -0.09 0.00 -0.06 0.04 -0.00 -0.06 0.23 0.00 -0.02 0.02 0.00 0.01 -0.15 0.00 0.39 -0.32 -0.00 0.14 -0.03 0.01 0.14 -0.03 -0.01 0.13 0.26 0.01 0.05 0.05 0.00 0.13 0.26 -0.00 0.30 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 0.08 0.00 -0.00 0.00 -0.00 -0.00 -0.16 0.00 0.00 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.00 0.00 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 0.00 0.94 0.00 0.00 0.19 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.23 0.04 0.06 -0.00 -0.02 -0.00 -0.00 -0.00 -0.18 -0.00 -0.01 -0.03 -0.00 0.23 0.34 0.00 -0.02 -0.02 -0.00 -0.00 -0.10 -0.00 -0.18 -0.24 0.00 0.01 0.14 0.00 -0.03 0.02 0.00 0.01 0.08 0.00 -0.23 -0.28 -0.00 -0.03 0.14 -0.00 0.15 -0.04 0.00 0.29 0.32 0.00 -0.29 -0.31 -0.00 0.12 0.09 -0.00 -0.04 0.02 -0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.00 0.03 0.07 0.01 0.02 0.04 0.00 0.03 0.07 -0.01 -0.29 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.00 0.00 0.10 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.00 -0.00 -0.12 -0.00 0.00 0.02 -0.00 0.00 -0.02 -0.00 0.00 0.30 0.00 -0.00 -0.57 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.75 -0.00 -0.01 0.00 0.03 -0.00 0.00 0.01 0.03 0.00 -0.05 -0.00 -0.00 0.03 -0.03 -0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.08 -0.30 0.00 0.09 0.30 -0.00 0.01 -0.05 -0.00 -0.02 0.03 0.00 0.01 0.18 -0.00 0.00 -0.13 0.00 -0.26 0.02 -0.00 0.08 -0.05 -0.00 -0.22 -0.48 0.00 -0.16 0.45 -0.00 0.15 -0.12 -0.00 0.00 0.08 0.01 -0.00 0.08 -0.01 0.07 0.07 0.01 -0.02 -0.11 -0.00 0.07 0.07 -0.01 -0.18 -0.22 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.03 -0.11 -0.00 0.15 0.00 0.00 -0.10 0.14 0.00 -0.09 0.02 -0.00 -0.01 -0.05 -0.00 0.03 -0.04 0.00 0.01 0.01 0.00 -0.02 0.15 0.00 0.06 -0.09 -0.00 0.04 0.09 -0.00 0.07 -0.08 0.00 -0.06 0.03 -0.00 -0.17 0.17 0.00 0.03 -0.04 -0.00 -0.01 0.01 0.00 -0.47 0.36 0.00 0.00 -0.25 -0.03 0.00 -0.25 0.03 -0.21 -0.21 -0.03 0.05 0.34 0.00 -0.21 -0.21 0.03 0.17 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.09 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.12 -0.02 0.00 0.12 0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.01 0.00 0.02 0.01 0.00 -0.00 0.00 0.00 0.36 -0.24 -0.00 -0.09 0.33 0.05 -0.09 0.33 -0.05 -0.27 -0.15 -0.04 0.10 0.58 0.00 -0.27 -0.14 0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.07 -0.00 0.00 -0.12 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.15 -0.27 0.20 -0.10 0.27 -0.20 -0.10 -0.09 -0.54 0.17 -0.00 -0.00 0.25 0.09 0.54 0.17 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.00 0.03 -0.03 0.00 0.04 -0.02 -0.00 -0.08 0.03 0.00 -0.05 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.01 0.00 0.08 0.16 -0.00 0.01 -0.07 0.00 0.24 0.01 0.00 -0.13 0.06 0.00 -0.65 -0.27 -0.00 -0.25 0.12 -0.00 0.02 -0.02 -0.00 -0.01 0.02 0.00 -0.01 0.02 -0.00 0.02 0.01 0.01 -0.01 -0.06 -0.00 0.02 0.01 -0.01 -0.43 -0.33 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.09 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.12 0.00 -0.00 -0.07 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.27 0.45 -0.31 0.17 -0.45 0.30 0.18 -0.04 -0.32 0.10 -0.00 0.00 0.15 0.04 0.31 0.10 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.02 -0.00 0.02 -0.02 0.00 -0.02 0.04 0.00 -0.08 0.01 -0.00 0.20 -0.06 0.00 0.01 -0.02 0.00 -0.07 -0.00 -0.00 -0.06 -0.02 -0.00 -0.06 0.04 -0.00 -0.02 0.00 -0.00 0.09 -0.04 0.00 0.02 0.04 -0.00 -0.27 0.14 0.00 0.27 0.11 0.00 -0.42 0.19 -0.00 0.15 -0.12 0.00 -0.06 0.18 0.03 -0.06 0.18 -0.02 0.15 0.09 0.04 -0.05 -0.37 0.00 0.15 0.09 -0.04 0.43 0.15 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.02 -0.03 -0.00 0.02 -0.01 0.00 -0.03 0.05 0.00 -0.04 -0.03 0.00 0.12 -0.04 0.00 0.00 0.05 -0.00 0.08 0.01 0.00 -0.04 -0.01 -0.00 -0.03 0.03 -0.00 0.04 0.04 -0.00 -0.05 0.02 -0.00 -0.07 -0.06 0.00 -0.26 0.15 0.00 0.04 0.08 -0.00 0.68 -0.33 0.00 0.07 -0.05 0.00 -0.04 0.09 0.01 -0.04 0.10 -0.01 0.09 0.04 0.03 -0.03 -0.22 -0.00 0.09 0.04 -0.03 -0.40 -0.17 0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.02 -0.00 -0.01 0.03 0.00 -0.12 0.02 -0.00 0.20 -0.11 0.00 0.03 -0.02 -0.00 0.08 0.09 0.00 -0.01 0.07 -0.00 0.01 -0.01 -0.00 0.02 -0.01 -0.00 -0.04 -0.06 0.00 0.00 0.14 -0.00 -0.06 -0.16 0.00 -0.54 0.18 0.00 -0.48 -0.21 -0.00 -0.22 0.22 -0.00 -0.03 0.02 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.05 -0.05 -0.01 0.01 -0.01 0.00 -0.05 -0.04 0.01 0.25 0.29 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.03 -0.01 0.00 0.00 0.00 -0.00 0.06 -0.12 0.00 -0.01 0.02 0.00 0.06 0.01 -0.00 -0.00 0.01 0.00 0.02 0.01 -0.00 0.02 0.00 -0.00 -0.13 0.05 -0.00 0.04 0.01 -0.00 0.03 0.03 -0.00 -0.21 0.08 0.00 0.59 0.30 0.00 -0.24 0.15 -0.00 -0.06 0.05 0.00 0.00 -0.06 -0.02 0.00 -0.06 0.02 -0.05 -0.02 -0.01 0.02 0.03 0.00 -0.05 -0.02 0.01 -0.52 -0.30 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 -0.11 -0.00 0.00 0.46 0.00 0.01 0.02 0.00 0.01 0.03 -0.00 0.05 -0.00 -0.00 -0.01 -0.03 0.00 0.02 -0.02 0.00 0.03 -0.20 -0.00 0.01 -0.23 -0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.05 -0.00 -0.01 0.04 0.00 0.10 0.03 0.00 0.01 -0.02 0.00 0.27 -0.30 -0.00 0.06 0.34 0.09 0.06 0.34 -0.09 -0.21 -0.20 -0.08 -0.01 0.20 0.00 -0.21 -0.20 0.08 -0.10 -0.07 0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.00 -0.15 -0.00 -0.00 0.21 0.17 0.00 0.06 -0.03 -0.00 -0.10 -0.07 0.00 0.21 -0.11 0.00 0.00 0.02 0.00 0.01 0.03 0.00 0.10 -0.23 0.00 -0.17 -0.06 -0.00 -0.05 0.30 -0.00 -0.50 0.13 0.00 0.00 -0.02 0.00 -0.37 0.23 -0.00 -0.06 0.05 0.00 -0.03 -0.03 -0.02 -0.03 -0.03 0.02 -0.02 -0.03 0.02 0.01 -0.11 -0.00 -0.02 -0.03 -0.02 -0.36 -0.16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 0.27 -0.01 -0.00 -0.09 0.01 -0.00 0.07 0.02 -0.00 -0.14 0.02 -0.00 0.09 0.00 0.00 -0.02 -0.03 0.00 -0.14 0.01 0.00 -0.12 -0.03 0.00 -0.10 -0.02 -0.00 0.03 0.02 -0.00 0.00 0.02 -0.00 0.28 -0.14 -0.00 -0.11 -0.11 -0.00 -0.03 -0.02 -0.00 0.28 -0.18 -0.00 0.11 0.18 0.17 0.11 0.18 -0.17 0.39 0.16 0.09 -0.10 0.01 -0.00 0.39 0.16 -0.09 -0.22 -0.13 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 -0.00 0.09 0.00 -0.00 0.09 0.02 -0.00 -0.06 -0.17 0.00 -0.11 0.07 0.00 -0.20 0.03 -0.00 0.14 0.02 0.00 -0.05 0.01 0.00 -0.04 -0.03 -0.00 0.21 0.03 0.00 -0.09 0.05 -0.00 -0.04 -0.08 0.00 -0.17 0.12 0.00 0.32 0.33 0.00 -0.45 0.38 -0.00 0.09 -0.06 -0.00 0.09 0.03 0.09 0.09 0.03 -0.09 0.17 0.12 -0.00 -0.04 0.12 -0.00 0.17 0.12 0.00 0.11 0.18 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.04 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.07 0.00 0.01 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 0.57 -0.24 -0.00 0.15 -0.43 0.08 0.15 -0.43 -0.08 -0.14 -0.18 0.06 0.01 -0.26 0.00 -0.14 -0.18 -0.06 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.04 -0.03 -0.00 0.01 0.00 0.00 -0.01 0.01 -0.00 -0.01 0.04 -0.00 -0.01 -0.10 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.00 -0.13 0.05 -0.00 -0.01 -0.01 -0.00 0.05 -0.03 0.00 0.28 -0.10 0.00 -0.09 -0.23 -0.08 -0.09 -0.23 0.08 0.13 0.44 -0.25 -0.02 0.45 0.00 0.12 0.44 0.25 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.00 0.00 -0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.45 0.02 0.30 0.03 -0.02 -0.30 0.03 0.37 0.14 0.04 -0.00 -0.00 0.55 -0.37 -0.14 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 0.03 0.01 0.00 -0.15 -0.02 -0.00 0.02 -0.01 -0.00 0.06 0.08 -0.00 0.02 -0.09 0.00 0.02 -0.00 -0.00 0.01 0.00 0.00 0.09 -0.11 0.00 0.17 0.12 -0.00 -0.14 0.02 -0.00 0.23 -0.07 0.00 -0.38 -0.15 -0.00 -0.44 0.16 -0.00 0.05 -0.02 0.00 -0.13 -0.01 -0.10 -0.13 -0.01 0.10 -0.07 0.01 -0.03 0.01 -0.07 -0.00 -0.07 0.01 0.03 -0.53 -0.27 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 0.00 0.03 -0.01 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.05 -0.01 0.00 0.02 -0.01 -0.00 0.00 -0.02 0.00 0.02 -0.01 0.00 -0.01 0.03 -0.00 -0.15 0.06 -0.00 -0.08 -0.04 -0.00 0.02 -0.02 0.00 -0.21 0.08 -0.01 0.47 0.06 0.35 0.47 0.07 -0.35 -0.15 0.20 -0.18 0.02 -0.10 0.01 -0.16 0.19 0.19 -0.03 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.00 -0.00 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.56 0.04 0.38 0.05 -0.02 -0.38 0.04 -0.30 -0.10 -0.04 0.00 -0.00 -0.44 0.29 0.10 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.08 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.04 -0.02 -0.00 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.03 -0.00 0.00 0.01 -0.02 0.00 0.02 0.00 0.00 -0.01 0.02 -0.00 -0.05 0.03 0.00 -0.03 -0.01 -0.00 -0.00 -0.01 0.00 -0.06 0.03 0.00 0.22 -0.07 0.14 0.22 -0.07 -0.14 0.38 -0.25 0.29 -0.03 0.51 -0.00 0.38 -0.25 -0.29 -0.04 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.05 0.00 -0.05 -0.00 0.00 -0.15 0.06 0.00 0.06 0.06 -0.00 0.11 -0.09 -0.00 -0.08 -0.07 0.00 0.08 -0.08 0.00 -0.01 0.00 -0.00 0.01 -0.02 0.00 -0.01 0.09 -0.00 0.01 0.10 -0.00 -0.00 -0.15 0.00 0.71 -0.28 -0.00 0.26 0.11 0.00 -0.24 0.10 -0.00 -0.05 0.02 0.00 0.17 -0.03 0.12 0.17 -0.03 -0.12 -0.05 0.08 -0.08 0.01 0.04 -0.00 -0.05 0.08 0.08 -0.11 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.00 0.01 -0.01 -0.00 0.11 -0.09 -0.00 -0.08 0.28 -0.00 -0.04 0.07 0.00 0.04 -0.10 0.00 0.12 -0.16 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.11 0.12 -0.00 0.01 0.10 -0.00 0.02 -0.18 0.00 -0.76 0.26 0.00 -0.03 -0.16 0.00 -0.24 0.04 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.06 -0.02 0.04 -0.01 0.05 0.00 0.06 -0.02 -0.04 -0.14 0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.03 -0.00 0.00 -0.01 0.04 0.00 -0.22 -0.12 -0.00 0.06 -0.00 -0.00 0.26 0.13 -0.00 0.30 -0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.17 0.01 -0.00 -0.29 -0.09 0.00 0.12 0.05 -0.00 0.37 -0.11 -0.00 -0.34 -0.19 -0.00 -0.30 0.31 -0.00 0.01 -0.00 0.00 0.02 -0.02 0.01 0.02 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.03 -0.00 0.00 0.00 0.00 0.26 0.23 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.10 -0.33 -0.00 -0.07 -0.09 -0.00 -0.08 -0.04 -0.00 0.06 0.01 0.00 0.24 0.59 0.00 -0.01 -0.00 -0.00 -0.04 0.01 -0.00 -0.01 0.04 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.00 0.02 0.01 -0.00 -0.01 0.00 -0.00 0.49 -0.26 -0.00 -0.11 -0.07 0.00 0.03 -0.03 -0.00 0.12 -0.01 0.00 0.10 -0.17 0.06 0.10 -0.17 -0.06 0.02 0.07 -0.04 -0.02 0.05 -0.00 0.02 0.07 0.04 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.03 0.00 0.05 0.01 -0.08 0.05 0.01 0.08 0.21 -0.31 -0.56 -0.24 0.00 -0.00 0.21 -0.31 0.56 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.05 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.12 0.23 -0.00 -0.37 -0.06 0.56 -0.37 -0.06 -0.56 0.03 -0.05 -0.08 -0.01 -0.00 -0.00 0.03 -0.05 0.09 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.09 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.03 0.02 0.00 0.03 -0.24 0.34 0.57 0.00 0.00 -0.03 0.23 -0.34 0.57 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.09 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.41 -0.07 0.57 0.41 0.07 0.57 0.01 -0.02 -0.03 -0.00 0.00 -0.00 -0.01 0.02 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.09 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 0.01 -0.00 -0.01 0.01 -0.00 0.01 0.03 -0.07 -0.13 0.97 0.01 0.00 0.03 -0.07 0.13 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 0.48 0.85 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.09 -0.17 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.07 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.42 0.87 -0.00 0.09 0.01 -0.15 0.09 0.01 0.15 0.00 -0.00 -0.00 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.07 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.10 0.16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.48 0.85 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.47 0.88 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.07 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.37 0.93 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 17 17 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 232.01702 1395.43477 7652.91772 9025.41268 1.0 2.5E-4 0.0 -2.5E-4 1.0 3.0E-5 -0.0 -3.0E-5 1.0 asymmetric 1 0.06207 0.01132 0.00960 1.29332 0.23582 0.19996 472791.5 14.78 51.44 111.36 142.96 160.64 220.43 266.33 279.50 315.99 316.73 377.45 470.42 555.66 585.92 604.88 617.61 648.36 669.55 744.03 845.53 909.58 988.24 1010.94 1038.56 1078.24 1162.09 1264.24 1313.14 1338.13 1362.28 1489.15 1490.84 1560.60 1617.01 1647.51 1669.53 1690.25 1712.83 1799.20 1847.29 1853.87 1908.41 1980.48 2035.62 2071.28 2126.10 2155.73 2164.18 2170.76 2173.48 2196.15 2222.56 2324.33 2352.08 2498.06 4299.64 4330.58 4366.16 4398.03 4493.81 4542.45 4545.29 4602.99 4675.73 5250.49 0.180077 0.193872 0.194817 0.136587 -1454.161494 -1454.147699 -1454.146754 -1454.204984 121.657 49.545 122.554 0.000 0.000 0.000 0.889 2.981 42.227 0.889 2.981 32.933 119.879 43.583 47.395 1 0.593 1.987 7.958 2 0.594 1.982 5.482 3 0.599 1.964 3.956 4 0.604 1.950 3.467 5 0.607 1.940 3.240 6 0.619 1.899 2.632 7 0.631 1.860 2.276 8 0.635 1.848 2.187 9 0.647 1.811 1.962 10 0.647 1.810 1.958 11 0.670 1.742 1.646 12 0.711 1.622 1.275 13 0.755 1.500 1.015 14 0.772 1.454 0.936 15 0.783 1.426 0.891 16 0.791 1.407 0.861 17 0.809 1.359 0.794 18 0.823 1.327 0.751 19 0.872 1.212 0.617 20 0.945 1.058 0.471 0.149402e-62 -62.825645 -144.661393 0.100890e+21 20.003848 46.060563 0.306037e-77 -77.514226 -178.483101 1 0.201708e+02 1.304723 3.004236 2 0.578942e+01 0.762635 1.756032 3 0.266180e+01 0.425175 0.979001 4 0.206567e+01 0.315062 0.725457 5 0.183376e+01 0.263343 0.606370 6 0.132225e+01 0.121313 0.279334 7 0.108309e+01 0.034666 0.079822 8 0.102863e+01 0.012259 0.028228 9 0.900791e+00 -0.045376 -0.104483 10 0.898476e+00 -0.046494 -0.107055 11 0.739517e+00 -0.131052 -0.301758 12 0.572536e+00 -0.242197 -0.557679 13 0.466120e+00 -0.331502 -0.763311 14 0.435341e+00 -0.361171 -0.831626 15 0.417530e+00 -0.379312 -0.873398 16 0.406137e+00 -0.391328 -0.901065 17 0.380350e+00 -0.419816 -0.966662 18 0.363869e+00 -0.439055 -1.010962 19 0.312958e+00 -0.504514 -1.161687 20 0.257303e+00 -0.589555 -1.357500 0.206665e+06 5.315267 12.238855 1 0.206770e+02 1.315488 3.029022 2 0.631097e+01 0.800096 1.842289 3 0.320835e+01 0.506282 1.165757 4 0.262533e+01 0.419183 0.965205 5 0.240071e+01 0.380339 0.875763 6 0.191363e+01 0.281857 0.649000 7 0.169293e+01 0.228640 0.526463 8 0.164371e+01 0.215826 0.496958 9 0.153025e+01 0.184764 0.425434 10 0.152823e+01 0.184189 0.424111 11 0.139268e+01 0.143853 0.331233 12 0.126013e+01 0.100415 0.231215 13 0.118357e+01 0.073194 0.168535 14 0.116296e+01 0.065566 0.150972 15 0.115141e+01 0.061229 0.140985 16 0.114416e+01 0.058488 0.134674 17 0.112822e+01 0.052396 0.120645 18 0.111839e+01 0.048591 0.111886 19 0.108987e+01 0.037373 0.086055 20 0.106232e+01 0.026256 0.060456 0.100000e+01 0.000000 0.000000 0.138910e+09 8.142734 18.749337 0.351437e+07 6.545847 15.072371 Optimization diuron CONF2 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5730 -4.7132 -0.0027 7.2988 -83.7342 -93.5006 -99.5575 6.8666 0.0085 -0.0042 8.5299 -1.2365 -7.2934 6.8666 0.0085 -0.0042 -137.8355 -14.0324 0.0032 -1.6972 -18.8545 -0.0214 -3.2151 5.2380 -0.0107 -0.0073 -4932.4124 -1030.6860 -124.8293 54.7911 0.1457 28.8449 -0.0403 -0.0235 0.0075 -1047.3679 -940.8356 -210.8981 0.0380 0.0494 5.6337 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1454.341571 4.996E-9 3.877E-5 0.1800768 0.1938725 -1454.1476985 -1454.1467543 -1454.2049839 6.6952629,-1.2733029,-5.4219601,4.8339047,-0.0649598,-0.0437469 C01 [X(C9H10Cl2N2O1)] 2.2570946 1.7750712 -0.0213276 -0.2516688 -0.2927117 0.0031301 -0.3726675 -0.5751345 0.0056568 0.0039123 0.0056272 -0.0455592 -0.8572022 0.1110566 -0.0005876 0.1037897 -0.05508 -0.0000111 -0.0004482 -0.0000133 -0.0489368 -0.9939287 -0.2054871 0.0028831 -0.0305057 -1.1968529 0.009782 0.0009627 0.0097076 -0.3808182 -1.8099874 -0.1367622 0.0024042 -0.0547613 -0.6154404 0.003652 0.0034465 0.004118 -0.3092508 -2.2219125 0.3964461 -0.0031616 0.8510148 -0.5677075 0.0026861 -0.0083052 0.0032996 -0.2951155 1.8537755 -0.2084915 0.0010085 0.0791851 0.0778608 0.0003146 -0.0024498 0.000456 0.0975154 2.9252975 0.1142859 -0.0033747 -0.6894691 1.5554988 -0.014459 0.0049239 -0.0149734 0.3076042 -0.548375 -0.0515045 0.000832 -0.2785041 -0.2037092 0.0012383 0.0033544 0.0010148 -0.1026118 -0.3566108 -0.0120596 0.0002278 0.2535389 -0.0227108 -0.0016015 -0.002602 -0.0014512 -0.1630391 0.4857708 -0.280414 0.0035027 -0.5027163 0.2309581 0.0006821 0.0056414 0.0004237 0.2917433 0.1072033 0.1112594 -0.0010504 0.3230442 0.49446 -0.0021675 -0.0036706 -0.0022242 0.2938986 0.364717 0.4572315 -0.0049475 0.5044401 0.906619 -0.0097786 -0.0052537 -0.0098744 -0.0192298 -0.0215907 0.1340602 -0.0014175 -0.0325478 0.0871638 -0.0019775 0.0002091 -0.0020472 -0.1082628 0.9642773 -0.2460778 0.0017934 -0.1546069 -0.2832707 0.0028024 0.0007814 0.002901 -0.0175612 0.1961928 0.0380346 -0.0004602 0.0265707 0.0960304 0.0015622 -0.000145 0.0014309 0.237886 0.2188866 -0.0069476 0.0000919 -0.0355775 0.0861822 0.000579 0.0004293 0.0006204 0.1445197 -0.0285632 -0.0946423 0.0010962 -0.0917566 -0.0244286 0.0017175 0.0010936 0.0017025 0.1386406 0.1274512 -0.0709748 0.0006457 0.0168422 -0.0025719 0.001042 -0.0003671 0.0011063 0.0926014 -0.1165851 0.0658686 -0.0774769 0.0436336 0.0542674 -0.0508384 -0.1492997 0.002527 -0.0929626 -0.1165024 0.0674906 0.0760922 0.0465951 0.0554018 0.0474493 0.1479835 -0.0056813 -0.0936418 0.0761317 0.0499963 -0.0735774 -0.0455349 -0.0764633 0.0469958 -0.0389159 0.0974703 -0.0818357 -0.1165499 -0.0327151 0.0007621 0.0403729 0.0681324 0.0002034 -0.0000583 0.000352 0.0976838 0.0763101 0.0511596 0.0719497 -0.0452751 -0.0799109 -0.0469804 0.0391511 -0.0979511 -0.0792129 0.0434628 0.0418989 -0.0003657 0.0448955 -0.0092942 0.0014504 -0.0003736 0.0014587 0.1359453 228.7378528|0.7206639|155.102828|-0.0945556|-0.7241277|86.8664125 0.000021220 0.000041928 -0.000000425 0.000017540 -0.000005865 0.000000090 0.000049023 -0.000040948 0.000024973 -0.000142026 -0.000070163 0.000007806 -0.000010736 -0.000002952 0.000017332 0.000118862 0.000040029 -0.000000614 0.000108403 0.000062768 -0.000063420 0.000025184 -0.000037282 0.000002648 -0.000016216 -0.000027380 -0.000000920 -0.000015617 0.000052003 0.000006180 0.000005574 -0.000041992 0.000007314 -0.000118048 -0.000047153 0.000000559 -0.000021929 0.000075676 -0.000001041 -0.000046621 -0.000060820 0.000000548 -0.000022274 0.000028712 0.000003097 -0.000008107 0.000014213 -0.000000672 0.000017964 0.000011713 -0.000000242 -0.000002838 -0.000019407 -0.000000101 -0.000000772 -0.000005832 0.000004031 -0.000003294 -0.000005465 -0.000004974 0.000009101 0.000011504 -0.000002226 0.000004401 0.000017548 -0.000001435 0.000009779 0.000012766 0.000001480 0.000021426 -0.000003601 0.000000012 223.0150999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;4;5;3;15;16;17;18;19;20;21;22;23;24/rA:24nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5859,-1.9553,.0214;-4.088,.916,-.0069;2.3567,-1.5831,.0171;4.0802,-.0786,-.0023;1.8715,.6619,-.0089;.4664,.6412,-.0074;2.745,-.4237,.0033;-.2968,-.5305,.0051;-.1933,1.8802,-.0195;5.0791,-1.1421,.0103;4.559,1.2966,-.0183;-1.6881,-.4529,.0054;-1.5769,1.9453,-.0192;-2.3427,.781,-.0068;2.2695,1.5858,-.0194;.1897,-1.4922,.0147;.3787,2.8024,-.0293;4.5698,-2.102,.0208;5.7119,-1.0645,.9006;5.7128,-1.0844,-.8808;4.2383,1.8357,-.9182;5.648,1.286,-.0203;4.2417,1.8556,.8706;-2.0775,2.9049,-.0287; Gaussian 16 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C9H10Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 223.0150999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;4;5;3;15;16;17;18;19;20;21;22;23;24/rA:24nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5859,-1.9553,.0214;-4.088,.916,-.0069;2.3567,-1.5831,.0171;4.0802,-.0786,-.0023;1.8715,.6619,-.0089;.4664,.6412,-.0074;2.745,-.4237,.0033;-.2968,-.5305,.0051;-.1933,1.8802,-.0195;5.0791,-1.1421,.0103;4.559,1.2966,-.0183;-1.6881,-.4529,.0054;-1.5769,1.9453,-.0192;-2.3427,.781,-.0068;2.2695,1.5857,-.0194;.1897,-1.4922,.0147;.3787,2.8024,-.0293;4.5698,-2.102,.0208;5.7119,-1.0645,.9006;5.7128,-1.0844,-.8808;4.2383,1.8357,-.9182;5.648,1.286,-.0203;4.2417,1.8556,.8706;-2.0775,2.9049,-.0287; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/di #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction diuron CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 398 A 384 A 384 618 398 60 60 1050.1560930449 24 24 24 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 -0.0217906284 0.000000 3.240609 0.000000 4.956601 6.912396 0.000000 6.925260 8.228590 2.287859 0.000000 5.168998 5.964914 2.297037 2.329604 0.000000 4.007362 4.562767 2.919103 3.684761 1.405172 0.000000 5.546603 6.963174 1.222815 1.379057 1.393492 2.515150 0.000000 2.696329 4.057840 2.854703 4.400278 2.474547 1.398372 3.043705 0.000000 4.520717 4.012324 4.300991 4.701089 2.397404 1.403790 3.733925 2.413031 0.000000 7.707956 9.395313 2.757823 1.459079 3.680176 4.945368 2.442106 5.410535 6.077268 0.000000 7.850228 8.655446 3.625500 1.456295 2.761510 4.144756 2.500088 5.188243 4.788031 2.493748 0.000000 1.750228 2.762949 4.199766 5.780448 3.730088 2.416450 4.433229 1.393463 2.771009 6.802159 6.487529 0.000000 4.029159 2.713906 5.284380 6.008310 3.679473 2.424105 4.928684 2.787272 1.385149 7.337251 6.170146 2.400937 0.000000 2.747203 1.750561 5.260623 6.480179 4.215835 2.812613 5.228416 2.430197 2.414176 7.666884 6.920963 1.396867 1.393612 0.000000 6.009572 6.392709 3.170267 2.459503 1.005962 2.035515 2.065048 3.326378 2.480326 3.916111 2.307731 4.451876 3.863173 4.681868 0.000000 2.813898 4.909045 2.168983 4.139455 2.733029 2.151384 2.769828 1.077805 3.394272 4.901926 5.183651 2.146196 3.865046 3.403058 3.714938 0.000000 5.605986 4.848827 4.811174 4.690624 2.609652 2.163140 4.001004 3.400845 1.085272 6.136283 4.443232 3.856198 2.135267 3.390103 2.248392 4.299026 0.000000 7.157157 9.168806 2.273070 2.081917 3.862799 4.935906 2.479280 5.114041 6.208593 1.086679 3.398888 6.471526 7.359644 7.489644 4.346561 4.422369 6.451413 0.000000 8.391617 10.039142 3.508066 2.109380 4.307733 5.590023 3.165123 6.098455 6.662524 1.095023 2.783610 7.478974 7.939256 8.312964 4.440769 5.609168 6.652839 1.776180 0.000000 8.392888 10.041034 3.509726 2.109235 4.308839 5.591511 3.166368 6.099764 6.664319 1.094998 2.782903 7.480480 7.941161 8.314748 4.441673 5.610124 6.654699 1.776196 1.781477 0.000000 7.862778 8.426386 4.012866 2.127995 2.793989 4.059953 2.860682 5.197901 4.522007 3.230527 1.096883 6.419709 5.885306 6.726981 2.178631 5.323215 4.076851 4.061654 3.726993 3.271508 0.000000 8.849019 9.743121 4.366465 2.078607 3.827818 5.221590 3.369127 6.216221 5.871495 2.494103 1.089071 7.539464 7.254989 8.006691 3.391836 6.124859 5.483167 3.555716 2.525300 2.522629 1.759453 0.000000 7.865041 8.428324 4.013198 2.128109 2.795707 4.061753 2.861277 5.199975 4.523482 3.229132 1.096909 6.421815 5.886919 6.728906 2.180450 5.325314 4.077812 4.061040 3.269437 3.724913 1.788822 1.759516 0.000000 4.886989 2.828187 6.309281 6.842489 4.541553 3.405402 5.859819 3.869655 2.144839 8.221710 6.828628 3.380550 1.082388 2.140548 4.542742 4.947418 2.458369 8.322155 8.791724 8.793763 6.467119 7.893345 6.468506 0.000000 C9H10Cl2N2O 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 0 223.0150999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;4;5;3;15;16;17;18;19;20;21;22;23;24/rA:24nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6672,2.0869,-.0009;4.2704,-.7293,.0005;-2.2591,1.5393,.0017;-3.928,-.0256,-.0006;-1.6943,-.6872,-.0006;-.2909,-.6165,-.0002;-2.6059,.3667,.0005;.4302,.5816,-.0006;.4124,-1.8314,.0005;-4.964,1.0018,.0013;-4.3576,-1.4171,-.0017;1.8233,.5535,-.0004;1.7975,-1.8473,.0007;2.5214,-.6564,.0002;-2.0593,-1.6247,-.0011;-.0902,1.5255,-.001;-.1265,-2.7734,.0009;-4.4892,1.9792,.0012;-5.5935,.9112,.8927;-5.5955,.9121,-.8888;-4.0181,-1.954,-.8959;-5.4463,-1.4453,-.0031;-4.0204,-1.9549,.8929;2.3319,-2.7886,.0012; 1.2933182 0.2358239 0.1999622 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= 384 RedAO= T EigKep= 1.20D-06 NBF= 384 NBsUse= 383 1.00D-06 EigRej= 5.52D-07 NBFU= 383 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= 394 394 394 394 394 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1454.34157099489 -1454.34157099 1 1.449917574524e+03 -5.531344597087e+03 1.576951149151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605701252 LenY= 6605542407 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. PT346.700S Fri Sep 9 19:31:00 2022 -101.55664 -101.55466 -19.09334 -14.36801 -14.35803 -10.31352 -10.25061 -10.24509 -10.24433 -10.23369 -10.21027 -10.20052 -10.19666 -10.18811 -9.47114 -9.46925 -7.23593 -7.23404 -7.22592 -7.22549 -7.22411 -7.22348 -1.06732 -0.96671 -0.94750 -0.91342 -0.85873 -0.84007 -0.76199 -0.75157 -0.74565 -0.70627 -0.64668 -0.62385 -0.59189 -0.56459 -0.53718 -0.50412 -0.50054 -0.49136 -0.47883 -0.45767 -0.44729 -0.44144 -0.43157 -0.43142 -0.42983 -0.41400 -0.40648 -0.39687 -0.38356 -0.36192 -0.34736 -0.32770 -0.30863 -0.30556 -0.28171 -0.26530 -0.25911 -0.23064 -0.03423 -0.02939 -0.02294 -0.00739 0.00261 0.01367 0.02196 0.02453 0.03045 0.03572 0.03930 0.04330 0.05231 0.05462 0.05713 0.05846 0.06609 0.07479 0.07483 0.08309 0.08815 0.09360 0.09860 0.10066 0.10525 0.11545 0.11566 0.11839 0.13248 0.13401 0.13679 0.13926 0.14225 0.14714 0.15039 0.16450 0.16697 0.16942 0.17182 0.17316 0.17635 0.18048 0.18318 0.19403 0.19425 0.19675 0.20698 0.21028 0.21228 0.22380 0.22905 0.23236 0.23575 0.23968 0.24280 0.24415 0.24888 0.25035 0.25795 0.26030 0.26793 0.27539 0.28106 0.28327 0.29381 0.29455 0.29635 0.30373 0.31425 0.31814 0.32231 0.33715 0.34127 0.35076 0.37129 0.37633 0.39123 0.41079 0.41688 0.43130 0.43878 0.44321 0.45372 0.45907 0.46530 0.47106 0.47550 0.48709 0.49306 0.50267 0.51243 0.52198 0.53460 0.53465 0.55402 0.55655 0.57013 0.57411 0.58637 0.59140 0.59835 0.60101 0.60572 0.60742 0.62037 0.63634 0.63984 0.64154 0.65900 0.66388 0.66653 0.67299 0.69087 0.70550 0.71143 0.72208 0.73732 0.74528 0.77147 0.78196 0.78873 0.80513 0.83182 0.83341 0.84470 0.85483 0.85693 0.86234 0.86421 0.86663 0.86840 0.87368 0.88954 0.90199 0.91163 0.92291 0.93644 0.95430 0.95962 0.97447 0.97628 0.98086 0.98398 1.02020 1.02021 1.04714 1.05833 1.07023 1.09382 1.09683 1.10212 1.12346 1.13546 1.14497 1.16796 1.22027 1.23318 1.24734 1.25077 1.26427 1.27707 1.27861 1.29588 1.31780 1.33574 1.37005 1.37045 1.39144 1.41493 1.42546 1.44031 1.44747 1.48644 1.50139 1.51008 1.52970 1.53004 1.53889 1.54770 1.56083 1.57258 1.57428 1.60559 1.62026 1.65263 1.65275 1.66073 1.68255 1.70026 1.70649 1.72886 1.74816 1.76380 1.78606 1.80412 1.81508 1.84890 1.85400 1.86119 1.87092 1.90027 1.90771 1.94056 1.95119 1.96881 1.98128 1.99181 2.00476 2.03424 2.05135 2.05629 2.06758 2.10852 2.11683 2.14931 2.15981 2.20701 2.23090 2.24963 2.25420 2.27846 2.30069 2.30308 2.32896 2.34625 2.39516 2.39836 2.40049 2.41365 2.42228 2.43470 2.43545 2.48919 2.49902 2.49974 2.52480 2.53724 2.55110 2.57805 2.58107 2.58355 2.60722 2.62696 2.62942 2.63888 2.68915 2.71110 2.71773 2.72239 2.74891 2.76369 2.77447 2.78775 2.79101 2.80662 2.84043 2.84722 2.87592 2.88416 2.91253 2.92580 2.93483 2.93895 3.01984 3.03713 3.06450 3.11564 3.15193 3.17151 3.21384 3.25235 3.34060 3.36333 3.36687 3.41717 3.49550 3.54072 3.58386 3.62799 3.64326 3.69091 3.71265 3.73197 3.74771 3.82214 3.86156 3.86822 3.87829 3.93710 3.96458 4.04708 4.07767 4.15677 4.73166 4.83724 4.86861 4.93402 5.05647 5.20131 5.34871 5.83004 9.76876 9.80944 23.48838 23.84004 23.89097 23.90306 23.91020 23.94170 23.99525 24.07567 24.15166 25.79061 25.87953 26.08924 26.21534 26.50790 26.76977 35.53278 35.63884 50.05238 215.75854 215.80429 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 Cl Cl O N N C C C C C C C C C H H H H H H H H H H 0.465811 0.476749 -0.378123 -0.108840 -0.254133 -0.345577 0.097587 0.050084 -0.689970 -0.191346 -0.340546 0.303018 -0.751596 0.024791 0.242490 0.202554 0.103765 0.188138 0.145495 0.145450 0.149790 0.164822 0.149904 0.149682 -0.00000 -5.5730 -4.7132 -0.0027 7.2988 -83.7342 -93.5006 -99.5575 6.8666 0.0085 -0.0042 8.5299 -1.2365 -7.2934 6.8666 0.0085 -0.0042 -137.8355 -14.0324 0.0032 -1.6972 -18.8545 -0.0214 -3.2151 5.2380 -0.0107 -0.0073 -4932.4124 -1030.6860 -124.8293 54.7911 0.1457 28.8449 -0.0403 -0.0235 0.0075 -1047.3679 -940.8356 -210.8981 0.0380 0.0494 5.6337 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-09-09T00:00:00.000 0 Wavefunction diuron CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1454.341571 RMSD=5.315e-09 Dipole=2.2570939,1.7750721,-0.0213276 Quadrupole=6.6952655,-1.2733031,-5.4219624,4.8339006,-0.0649597,-0.0437469 PG=C01 [X(C9H10Cl2N2O1)] 0 -2.5858693155 -1.9552739079 0.0213586139 0 -4.0880342968 0.9160062488 -0.0068745239 0 2.3567375639 -1.5831055003 0.0170914792 0 4.0802229414 -0.0786048732 -0.0022650069 0 1.8714657876 0.6619368705 -0.0088668469 0 0.4664478341 0.641162916 -0.0073842399 0 2.7450450145 -0.4236650189 0.0032721642 0 -0.2967845248 -0.5304872696 0.0051287097 0 -0.1933041946 1.8801971704 -0.0195431415 0 5.0790663018 -1.1421205582 0.010314076 0 4.5590312878 1.2966335981 -0.0183253699 0 -1.6880873209 -0.4529323859 0.005364027 0 -1.5769226144 1.9453034548 -0.0192285621 0 -2.3426872045 0.7809997929 -0.0067815773 0 2.2694822088 1.5857500896 -0.019411899 0 0.1896605075 -1.4922273286 0.0146720385 0 0.3787420749 2.802413069 -0.0293266618 0 4.5697832267 -2.1020123653 0.0208116569 0 5.7118854949 -1.0645118298 0.9005901563 0 5.7128274793 -1.0844347551 -0.8807748173 0 4.2382934116 1.8356878176 -0.9181582058 0 5.6480491426 1.2860211475 -0.0203108775 0 4.241672445 1.8555546031 0.8705505859 0 -2.0774878869 2.9049433693 -0.0286517953 Gaussian 16 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C9H10Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.0150999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;4;5;3;15;16;17;18;19;20;21;22;23;24/rA:24nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5859,-1.9553,.0214;-4.088,.916,-.0069;2.3567,-1.5831,.0171;4.0802,-.0786,-.0023;1.8715,.6619,-.0089;.4664,.6412,-.0074;2.745,-.4237,.0033;-.2968,-.5305,.0051;-.1933,1.8802,-.0195;5.0791,-1.1421,.0103;4.559,1.2966,-.0183;-1.6881,-.4529,.0054;-1.5769,1.9453,-.0192;-2.3427,.781,-.0068;2.2695,1.5857,-.0194;.1897,-1.4922,.0147;.3787,2.8024,-.0293;4.5698,-2.102,.0208;5.7119,-1.0645,.9006;5.7128,-1.0844,-.8808;4.2383,1.8357,-.9182;5.648,1.286,-.0203;4.2417,1.8556,.8706;-2.0775,2.9049,-.0287; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/di #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum diuron CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 398 A 384 A 384 618 398 60 60 1050.1560930449 24 24 24 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 -0.0217906284 0.000000 3.240609 0.000000 4.956601 6.912396 0.000000 6.925260 8.228590 2.287859 0.000000 5.168998 5.964914 2.297037 2.329604 0.000000 4.007362 4.562767 2.919103 3.684761 1.405172 0.000000 5.546603 6.963174 1.222815 1.379057 1.393492 2.515150 0.000000 2.696329 4.057840 2.854703 4.400278 2.474547 1.398372 3.043705 0.000000 4.520717 4.012324 4.300991 4.701089 2.397404 1.403790 3.733925 2.413031 0.000000 7.707956 9.395313 2.757823 1.459079 3.680176 4.945368 2.442106 5.410535 6.077268 0.000000 7.850228 8.655446 3.625500 1.456295 2.761510 4.144756 2.500088 5.188243 4.788031 2.493748 0.000000 1.750228 2.762949 4.199766 5.780448 3.730088 2.416450 4.433229 1.393463 2.771009 6.802159 6.487529 0.000000 4.029159 2.713906 5.284380 6.008310 3.679473 2.424105 4.928684 2.787272 1.385149 7.337251 6.170146 2.400937 0.000000 2.747203 1.750561 5.260623 6.480179 4.215835 2.812613 5.228416 2.430197 2.414176 7.666884 6.920963 1.396867 1.393612 0.000000 6.009572 6.392709 3.170267 2.459503 1.005962 2.035515 2.065048 3.326378 2.480326 3.916111 2.307731 4.451876 3.863173 4.681868 0.000000 2.813898 4.909045 2.168983 4.139455 2.733029 2.151384 2.769828 1.077805 3.394272 4.901926 5.183651 2.146196 3.865046 3.403058 3.714938 0.000000 5.605986 4.848827 4.811174 4.690624 2.609652 2.163140 4.001004 3.400845 1.085272 6.136283 4.443232 3.856198 2.135267 3.390103 2.248392 4.299026 0.000000 7.157157 9.168806 2.273070 2.081917 3.862799 4.935906 2.479280 5.114041 6.208593 1.086679 3.398888 6.471526 7.359644 7.489644 4.346561 4.422369 6.451413 0.000000 8.391617 10.039142 3.508066 2.109380 4.307733 5.590023 3.165123 6.098455 6.662524 1.095023 2.783610 7.478974 7.939256 8.312964 4.440769 5.609168 6.652839 1.776180 0.000000 8.392888 10.041034 3.509726 2.109235 4.308839 5.591511 3.166368 6.099764 6.664319 1.094998 2.782903 7.480480 7.941161 8.314748 4.441673 5.610124 6.654699 1.776196 1.781477 0.000000 7.862778 8.426386 4.012866 2.127995 2.793989 4.059953 2.860682 5.197901 4.522007 3.230527 1.096883 6.419709 5.885306 6.726981 2.178631 5.323215 4.076851 4.061654 3.726993 3.271508 0.000000 8.849019 9.743121 4.366465 2.078607 3.827818 5.221590 3.369127 6.216221 5.871495 2.494103 1.089071 7.539464 7.254989 8.006691 3.391836 6.124859 5.483167 3.555716 2.525300 2.522629 1.759453 0.000000 7.865041 8.428324 4.013198 2.128109 2.795707 4.061753 2.861277 5.199975 4.523482 3.229132 1.096909 6.421815 5.886919 6.728906 2.180450 5.325314 4.077812 4.061040 3.269437 3.724913 1.788822 1.759516 0.000000 4.886989 2.828187 6.309281 6.842489 4.541553 3.405402 5.859819 3.869655 2.144839 8.221710 6.828628 3.380550 1.082388 2.140548 4.542742 4.947418 2.458369 8.322155 8.791724 8.793763 6.467119 7.893345 6.468506 0.000000 C9H10Cl2N2O 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 0 223.0150999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;4;5;3;15;16;17;18;19;20;21;22;23;24/rA:24nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6672,2.0869,-.0009;4.2704,-.7293,.0005;-2.2591,1.5393,.0017;-3.928,-.0256,-.0006;-1.6943,-.6872,-.0006;-.2909,-.6165,-.0002;-2.6059,.3667,.0005;.4302,.5816,-.0006;.4124,-1.8314,.0005;-4.964,1.0018,.0013;-4.3576,-1.4171,-.0017;1.8233,.5535,-.0004;1.7975,-1.8473,.0007;2.5214,-.6564,.0002;-2.0593,-1.6247,-.0011;-.0902,1.5255,-.001;-.1265,-2.7734,.0009;-4.4892,1.9792,.0012;-5.5935,.9112,.8927;-5.5955,.9121,-.8888;-4.0181,-1.954,-.8959;-5.4463,-1.4453,-.0031;-4.0204,-1.9549,.8929;2.3319,-2.7886,.0012; 1.2933182 0.2358239 0.1999622 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= 384 RedAO= T EigKep= 1.20D-06 NBF= 384 NBsUse= 383 1.00D-06 EigRej= 5.52D-07 NBFU= 383 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= 394 394 394 394 394 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1454.34157099489 -1454.34157099 1 1.449917574524e+03 -5.531344597087e+03 1.576951149151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605701252 LenY= 6605542407 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6022 269.40 0.0191 0.000 58 62 -0.20518 59 62 0.17794 60 61 0.63459 60 62 0.12102 -1454.17244291 2 Singlet-A 4.9272 251.63 0.0006 0.000 60 63 0.67965 60 64 -0.16068 3 Singlet-A 5.0577 245.14 0.4518 0.000 58 61 0.12416 59 61 -0.12366 60 61 -0.12536 60 62 0.66376 4 Singlet-A 5.1772 239.48 0.0003 0.000 60 63 0.14535 60 64 0.66058 60 65 0.14882 5 Singlet-A 5.5594 223.02 0.0255 0.000 58 61 0.32073 58 62 -0.11255 59 61 0.60460 6 Singlet-A 5.6407 219.80 0.0183 0.000 58 63 0.19919 59 63 0.54116 60 65 0.37820 7 Singlet-A 5.7422 215.92 0.1118 0.000 58 61 0.14050 58 62 0.26142 59 61 -0.12913 59 62 0.61431 8 Singlet-A 5.7677 214.96 0.0000 0.000 59 63 -0.37258 60 64 -0.14372 60 65 0.54507 9 Singlet-A 5.8375 212.39 0.0000 0.000 57 62 0.67976 57 72 -0.16417 10 Singlet-A 5.8707 211.19 0.0001 0.000 58 63 0.45410 58 64 -0.34667 59 63 -0.11411 59 64 0.36731 PT12564.600S Fri Sep 9 19:44:11 2022 -101.55664 -101.55466 -19.09334 -14.36801 -14.35803 -10.31352 -10.25061 -10.24509 -10.24433 -10.23369 -10.21027 -10.20052 -10.19666 -10.18811 -9.47114 -9.46925 -7.23593 -7.23404 -7.22592 -7.22549 -7.22411 -7.22348 -1.06732 -0.96671 -0.94750 -0.91342 -0.85873 -0.84007 -0.76199 -0.75157 -0.74565 -0.70627 -0.64668 -0.62385 -0.59189 -0.56459 -0.53718 -0.50412 -0.50054 -0.49136 -0.47883 -0.45767 -0.44729 -0.44144 -0.43157 -0.43142 -0.42983 -0.41400 -0.40648 -0.39687 -0.38356 -0.36192 -0.34736 -0.32770 -0.30863 -0.30556 -0.28171 -0.26530 -0.25911 -0.23064 -0.03423 -0.02939 -0.02294 -0.00739 0.00261 0.01367 0.02196 0.02453 0.03045 0.03572 0.03930 0.04330 0.05231 0.05462 0.05713 0.05846 0.06609 0.07479 0.07483 0.08309 0.08815 0.09360 0.09860 0.10066 0.10525 0.11545 0.11566 0.11839 0.13248 0.13401 0.13679 0.13926 0.14225 0.14714 0.15039 0.16450 0.16697 0.16942 0.17182 0.17316 0.17635 0.18048 0.18318 0.19403 0.19425 0.19675 0.20698 0.21028 0.21228 0.22380 0.22905 0.23236 0.23575 0.23968 0.24280 0.24415 0.24888 0.25035 0.25795 0.26030 0.26793 0.27539 0.28106 0.28327 0.29381 0.29455 0.29635 0.30373 0.31425 0.31814 0.32231 0.33715 0.34127 0.35076 0.37129 0.37633 0.39123 0.41079 0.41688 0.43130 0.43878 0.44321 0.45372 0.45907 0.46530 0.47106 0.47550 0.48709 0.49306 0.50267 0.51243 0.52198 0.53460 0.53465 0.55402 0.55655 0.57013 0.57411 0.58637 0.59140 0.59835 0.60101 0.60572 0.60742 0.62037 0.63634 0.63984 0.64154 0.65900 0.66388 0.66653 0.67299 0.69087 0.70550 0.71143 0.72208 0.73732 0.74528 0.77147 0.78196 0.78873 0.80513 0.83182 0.83341 0.84470 0.85483 0.85693 0.86234 0.86421 0.86663 0.86840 0.87368 0.88954 0.90199 0.91163 0.92291 0.93644 0.95430 0.95962 0.97447 0.97628 0.98086 0.98398 1.02020 1.02021 1.04714 1.05833 1.07023 1.09382 1.09683 1.10212 1.12346 1.13546 1.14497 1.16796 1.22027 1.23318 1.24734 1.25077 1.26427 1.27707 1.27861 1.29588 1.31780 1.33574 1.37005 1.37045 1.39144 1.41493 1.42546 1.44031 1.44747 1.48644 1.50139 1.51008 1.52970 1.53004 1.53889 1.54770 1.56083 1.57258 1.57428 1.60559 1.62026 1.65263 1.65275 1.66073 1.68255 1.70026 1.70649 1.72886 1.74816 1.76380 1.78606 1.80412 1.81508 1.84890 1.85400 1.86119 1.87092 1.90027 1.90771 1.94056 1.95119 1.96881 1.98128 1.99181 2.00476 2.03424 2.05135 2.05629 2.06758 2.10852 2.11683 2.14931 2.15981 2.20701 2.23090 2.24963 2.25420 2.27846 2.30069 2.30308 2.32896 2.34625 2.39516 2.39836 2.40049 2.41365 2.42228 2.43470 2.43545 2.48919 2.49902 2.49974 2.52480 2.53724 2.55110 2.57805 2.58107 2.58355 2.60722 2.62696 2.62942 2.63888 2.68915 2.71110 2.71773 2.72239 2.74891 2.76369 2.77447 2.78775 2.79101 2.80662 2.84043 2.84722 2.87592 2.88416 2.91253 2.92580 2.93483 2.93895 3.01984 3.03713 3.06450 3.11564 3.15193 3.17151 3.21384 3.25235 3.34060 3.36333 3.36687 3.41717 3.49550 3.54072 3.58386 3.62799 3.64326 3.69091 3.71265 3.73197 3.74771 3.82214 3.86156 3.86822 3.87829 3.93710 3.96458 4.04708 4.07767 4.15677 4.73166 4.83724 4.86861 4.93402 5.05647 5.20131 5.34871 5.83004 9.76876 9.80944 23.48838 23.84004 23.89097 23.90306 23.91020 23.94170 23.99525 24.07567 24.15166 25.79061 25.87953 26.08924 26.21534 26.50790 26.76977 35.53278 35.63884 50.05238 215.75854 215.80429 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 Cl Cl O N N C C C C C C C C C H H H H H H H H H H 0.465811 0.476749 -0.378123 -0.108840 -0.254133 -0.345577 0.097587 0.050084 -0.689970 -0.191346 -0.340546 0.303018 -0.751596 0.024791 0.242490 0.202554 0.103765 0.188138 0.145495 0.145450 0.149790 0.164822 0.149904 0.149682 -0.00000 -5.5730 -4.7132 -0.0027 7.2988 -83.7342 -93.5006 -99.5575 6.8666 0.0085 -0.0042 8.5299 -1.2365 -7.2934 6.8666 0.0085 -0.0042 -137.8355 -14.0324 0.0032 -1.6972 -18.8545 -0.0214 -3.2151 5.2380 -0.0107 -0.0073 -4932.4124 -1030.6860 -124.8293 54.7911 0.1457 28.8449 -0.0403 -0.0235 0.0075 -1047.3679 -940.8356 -210.8981 0.0380 0.0494 5.6337 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-09-09T00:00:00.000 0 Electronic spectrum diuron CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1454.341571 RMSD=4.939e-09 PG=C01 [X(C9H10Cl2N2O1)] 0 -2.5858693155 -1.9552739079 0.0213586139 0 -4.0880342968 0.9160062488 -0.0068745239 0 2.3567375639 -1.5831055003 0.0170914792 0 4.0802229414 -0.0786048732 -0.0022650069 0 1.8714657876 0.6619368705 -0.0088668469 0 0.4664478341 0.641162916 -0.0073842399 0 2.7450450145 -0.4236650189 0.0032721642 0 -0.2967845248 -0.5304872696 0.0051287097 0 -0.1933041946 1.8801971704 -0.0195431415 0 5.0790663018 -1.1421205582 0.010314076 0 4.5590312878 1.2966335981 -0.0183253699 0 -1.6880873209 -0.4529323859 0.005364027 0 -1.5769226144 1.9453034548 -0.0192285621 0 -2.3426872045 0.7809997929 -0.0067815773 0 2.2694822088 1.5857500896 -0.019411899 0 0.1896605075 -1.4922273286 0.0146720385 0 0.3787420749 2.802413069 -0.0293266618 0 4.5697832267 -2.1020123653 0.0208116569 0 5.7118854949 -1.0645118298 0.9005901563 0 5.7128274793 -1.0844347551 -0.8807748173 0 4.2382934116 1.8356878176 -0.9181582058 0 5.6480491426 1.2860211475 -0.0203108775 0 4.241672445 1.8555546031 0.8705505859 0 -2.0774878869 2.9049433693 -0.0286517953 Gaussian 16 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C9H10Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.0150999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;4;5;3;15;16;17;18;19;20;21;22;23;24/rA:24nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5859,-1.9553,.0214;-4.088,.916,-.0069;2.3567,-1.5831,.0171;4.0802,-.0786,-.0023;1.8715,.6619,-.0089;.4664,.6412,-.0074;2.745,-.4237,.0033;-.2968,-.5305,.0051;-.1933,1.8802,-.0195;5.0791,-1.1421,.0103;4.559,1.2966,-.0183;-1.6881,-.4529,.0054;-1.5769,1.9453,-.0192;-2.3427,.781,-.0068;2.2695,1.5857,-.0194;.1897,-1.4922,.0147;.3787,2.8024,-.0293;4.5698,-2.102,.0208;5.7119,-1.0645,.9006;5.7128,-1.0844,-.8808;4.2383,1.8357,-.9182;5.648,1.286,-.0203;4.2417,1.8556,.8706;-2.0775,2.9049,-.0287; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/di #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point diuron CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 736 A 652 A 652 956 736 60 60 1050.1560930449 24 24 24 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 -0.0217906284 0.000000 3.240609 0.000000 4.956601 6.912396 0.000000 6.925260 8.228590 2.287859 0.000000 5.168998 5.964914 2.297037 2.329604 0.000000 4.007362 4.562767 2.919103 3.684761 1.405172 0.000000 5.546603 6.963174 1.222815 1.379057 1.393492 2.515150 0.000000 2.696329 4.057840 2.854703 4.400278 2.474547 1.398372 3.043705 0.000000 4.520717 4.012324 4.300991 4.701089 2.397404 1.403790 3.733925 2.413031 0.000000 7.707956 9.395313 2.757823 1.459079 3.680176 4.945368 2.442106 5.410535 6.077268 0.000000 7.850228 8.655446 3.625500 1.456295 2.761510 4.144756 2.500088 5.188243 4.788031 2.493748 0.000000 1.750228 2.762949 4.199766 5.780448 3.730088 2.416450 4.433229 1.393463 2.771009 6.802159 6.487529 0.000000 4.029159 2.713906 5.284380 6.008310 3.679473 2.424105 4.928684 2.787272 1.385149 7.337251 6.170146 2.400937 0.000000 2.747203 1.750561 5.260623 6.480179 4.215835 2.812613 5.228416 2.430197 2.414176 7.666884 6.920963 1.396867 1.393612 0.000000 6.009572 6.392709 3.170267 2.459503 1.005962 2.035515 2.065048 3.326378 2.480326 3.916111 2.307731 4.451876 3.863173 4.681868 0.000000 2.813898 4.909045 2.168983 4.139455 2.733029 2.151384 2.769828 1.077805 3.394272 4.901926 5.183651 2.146196 3.865046 3.403058 3.714938 0.000000 5.605986 4.848827 4.811174 4.690624 2.609652 2.163140 4.001004 3.400845 1.085272 6.136283 4.443232 3.856198 2.135267 3.390103 2.248392 4.299026 0.000000 7.157157 9.168806 2.273070 2.081917 3.862799 4.935906 2.479280 5.114041 6.208593 1.086679 3.398888 6.471526 7.359644 7.489644 4.346561 4.422369 6.451413 0.000000 8.391617 10.039142 3.508066 2.109380 4.307733 5.590023 3.165123 6.098455 6.662524 1.095023 2.783610 7.478974 7.939256 8.312964 4.440769 5.609168 6.652839 1.776180 0.000000 8.392888 10.041034 3.509726 2.109235 4.308839 5.591511 3.166368 6.099764 6.664319 1.094998 2.782903 7.480480 7.941161 8.314748 4.441673 5.610124 6.654699 1.776196 1.781477 0.000000 7.862778 8.426386 4.012866 2.127995 2.793989 4.059953 2.860682 5.197901 4.522007 3.230527 1.096883 6.419709 5.885306 6.726981 2.178631 5.323215 4.076851 4.061654 3.726993 3.271508 0.000000 8.849019 9.743121 4.366465 2.078607 3.827818 5.221590 3.369127 6.216221 5.871495 2.494103 1.089071 7.539464 7.254989 8.006691 3.391836 6.124859 5.483167 3.555716 2.525300 2.522629 1.759453 0.000000 7.865041 8.428324 4.013198 2.128109 2.795707 4.061753 2.861277 5.199975 4.523482 3.229132 1.096909 6.421815 5.886919 6.728906 2.180450 5.325314 4.077812 4.061040 3.269437 3.724913 1.788822 1.759516 0.000000 4.886989 2.828187 6.309281 6.842489 4.541553 3.405402 5.859819 3.869655 2.144839 8.221710 6.828628 3.380550 1.082388 2.140548 4.542742 4.947418 2.458369 8.322155 8.791724 8.793763 6.467119 7.893345 6.468506 0.000000 C9H10Cl2N2O 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 0 223.0150999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;4;5;3;15;16;17;18;19;20;21;22;23;24/rA:24nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6672,2.0869,-.0009;4.2704,-.7293,.0005;-2.2591,1.5393,.0017;-3.928,-.0256,-.0006;-1.6943,-.6872,-.0006;-.2909,-.6165,-.0002;-2.6059,.3667,.0005;.4302,.5816,-.0006;.4124,-1.8314,.0005;-4.964,1.0018,.0013;-4.3576,-1.4171,-.0017;1.8233,.5535,-.0004;1.7975,-1.8473,.0007;2.5214,-.6564,.0002;-2.0593,-1.6247,-.0011;-.0902,1.5255,-.001;-.1265,-2.7734,.0009;-4.4892,1.9792,.0012;-5.5935,.9112,.8927;-5.5955,.9121,-.8888;-4.0181,-1.954,-.8959;-5.4463,-1.4453,-.0031;-4.0204,-1.9549,.8929;2.3319,-2.7886,.0012; 1.2933182 0.2358239 0.1999622 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= 652 RedAO= T EigKep= 1.01D-06 NBF= 652 NBsUse= 650 1.00D-06 EigRej= 8.24D-07 NBFU= 650 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= 729 729 729 729 729 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1454.34466527126 -1454.38994678323 -0.045281511967 -1454.38968052378 0.000266259446 -1454.39027514555 -0.000594621769 -1454.39029978197 -0.000024636418 -1454.39030416256 -0.000004380589 -1454.39030493273 -0.000000770170 -1454.39030495591 -0.000000023180 -1454.39030496271 -0.000000006797 -1454.39030496328 -0.000000000578 -1454.39030496337 -0.000000000085 -1454.39030496323 0.000000000135 -1454.39030496 12 1.449729140551e+03 -5.531463744755e+03 1.577209996824e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604926912 LenY= 6604384480 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. PT12476.700S Fri Sep 9 19:57:13 2022 -101.55454 -101.55287 -19.09230 -14.36638 -14.35714 -10.31039 -10.24847 -10.24282 -10.24219 -10.23112 -10.20855 -10.19850 -10.19483 -10.18630 -9.46914 -9.46757 -7.23318 -7.23160 -7.22433 -7.22389 -7.22284 -7.22221 -1.06371 -0.96386 -0.94520 -0.91003 -0.85554 -0.83752 -0.75982 -0.74956 -0.74358 -0.70430 -0.64434 -0.62170 -0.58941 -0.56259 -0.53508 -0.50217 -0.49983 -0.48899 -0.47697 -0.45555 -0.44525 -0.44083 -0.43081 -0.43024 -0.42810 -0.41350 -0.40424 -0.39548 -0.38153 -0.36164 -0.34704 -0.32680 -0.30779 -0.30520 -0.28077 -0.26502 -0.25893 -0.23013 -0.03538 -0.03041 -0.02305 -0.00900 0.00188 0.01276 0.02123 0.02341 0.02864 0.03394 0.03792 0.04244 0.05021 0.05304 0.05461 0.05702 0.06493 0.07178 0.07312 0.08073 0.08594 0.09129 0.09655 0.09785 0.10137 0.11101 0.11433 0.11602 0.13094 0.13097 0.13353 0.13631 0.14091 0.14384 0.14625 0.16021 0.16192 0.16340 0.16747 0.16866 0.17381 0.17591 0.18258 0.18781 0.18815 0.18940 0.19691 0.20325 0.20930 0.21610 0.22093 0.22451 0.22540 0.22561 0.23338 0.23468 0.23888 0.24127 0.24299 0.24562 0.25363 0.25836 0.26476 0.27184 0.27678 0.28393 0.28664 0.28872 0.29289 0.29484 0.29560 0.30459 0.31320 0.31423 0.32394 0.32949 0.33645 0.33759 0.34857 0.35102 0.35373 0.35613 0.37167 0.38244 0.38338 0.39099 0.39226 0.39602 0.40657 0.40750 0.41336 0.41676 0.43169 0.43471 0.43734 0.44366 0.44379 0.44553 0.44928 0.45233 0.45901 0.46922 0.47389 0.47785 0.49802 0.49921 0.50223 0.50447 0.52986 0.53189 0.53380 0.54106 0.54396 0.55216 0.55790 0.56098 0.56159 0.57196 0.58085 0.58891 0.59790 0.59809 0.60699 0.60765 0.61274 0.61322 0.62467 0.63223 0.63539 0.63762 0.63868 0.64086 0.64822 0.65323 0.65851 0.66284 0.67081 0.67237 0.68474 0.68990 0.69166 0.69686 0.71581 0.72268 0.73347 0.74154 0.74217 0.75411 0.75876 0.77549 0.77808 0.78543 0.80380 0.81002 0.81405 0.83330 0.83472 0.83992 0.84109 0.85404 0.85683 0.86319 0.88630 0.90509 0.91201 0.93265 0.94435 0.95703 0.95878 0.96607 0.97134 0.99771 1.00148 1.00625 1.02101 1.02400 1.02630 1.03029 1.03114 1.06495 1.07673 1.08044 1.08252 1.09006 1.09074 1.09942 1.10855 1.10951 1.11917 1.12000 1.12151 1.12977 1.13261 1.14276 1.15495 1.16125 1.17172 1.17972 1.17999 1.18619 1.18900 1.19335 1.20299 1.20669 1.21043 1.21671 1.23224 1.24518 1.24814 1.24951 1.25540 1.25951 1.27212 1.28177 1.28347 1.29159 1.30244 1.30660 1.31000 1.31084 1.33109 1.33283 1.33920 1.34215 1.35153 1.35803 1.36463 1.36774 1.37897 1.38710 1.39298 1.40234 1.41691 1.43138 1.45248 1.46708 1.47177 1.47828 1.48062 1.49242 1.49656 1.50235 1.50905 1.51550 1.52903 1.54759 1.57268 1.58308 1.59363 1.60476 1.61233 1.61348 1.62731 1.65516 1.66447 1.67038 1.68021 1.73707 1.75137 1.76845 1.77424 1.79886 1.81514 1.82012 1.84080 1.85400 1.85824 1.86316 1.88699 1.89367 1.90432 1.91407 1.93786 1.97589 1.97869 1.98425 1.98868 2.00321 2.00867 2.01182 2.04059 2.04752 2.07089 2.08376 2.08544 2.10233 2.10848 2.12101 2.12626 2.13400 2.14728 2.14980 2.15945 2.16010 2.18506 2.18776 2.20550 2.24418 2.25649 2.26331 2.26654 2.27476 2.30001 2.33149 2.33162 2.36179 2.38629 2.38647 2.41210 2.43157 2.43404 2.43844 2.46161 2.47767 2.49117 2.51832 2.53762 2.56103 2.58310 2.60655 2.61187 2.62158 2.65290 2.65949 2.69474 2.72367 2.73545 2.74583 2.76779 2.77361 2.77456 2.79447 2.79988 2.80100 2.81430 2.82735 2.83891 2.85025 2.85137 2.87482 2.87863 2.88579 2.89479 2.89668 2.90328 2.90365 2.92666 2.93665 2.95468 2.96121 2.97360 2.97658 2.98835 2.99311 3.02160 3.04929 3.05697 3.08367 3.11249 3.11903 3.12762 3.14947 3.16744 3.17038 3.21727 3.22546 3.22693 3.24004 3.24839 3.25193 3.27936 3.29048 3.31274 3.32583 3.34629 3.35634 3.35803 3.36545 3.38267 3.38328 3.40981 3.41396 3.42272 3.44493 3.47535 3.48843 3.51274 3.52713 3.53583 3.54915 3.55330 3.59226 3.59599 3.63131 3.64012 3.66233 3.66388 3.69372 3.70032 3.70686 3.71399 3.72137 3.75241 3.75661 3.77672 3.78950 3.81118 3.83920 3.85372 3.87964 3.91228 3.94235 3.98957 4.00039 4.01198 4.03059 4.05498 4.05571 4.10089 4.10903 4.12953 4.16090 4.17769 4.18354 4.18941 4.23408 4.24219 4.24875 4.26383 4.26884 4.27693 4.28208 4.29885 4.31403 4.32593 4.33394 4.33662 4.35657 4.36426 4.39126 4.39616 4.41647 4.42325 4.45642 4.45940 4.47976 4.49390 4.50795 4.50801 4.54669 4.55874 4.63876 4.66774 4.67339 4.69195 4.69378 4.73566 4.75362 4.77240 4.79011 4.79948 4.80366 4.92900 4.93869 4.95331 4.95981 5.00734 5.03368 5.07195 5.10560 5.13766 5.16203 5.17798 5.18608 5.19587 5.20864 5.24319 5.26212 5.30417 5.30586 5.33132 5.35621 5.40165 5.45536 5.53037 5.57953 5.61137 5.65613 5.66882 5.70619 5.73756 5.75920 5.79473 5.84139 5.84678 5.87333 5.90272 5.96106 5.98497 6.02912 6.06579 6.14716 6.31790 6.39989 6.47048 6.57431 6.90520 7.02393 7.07746 7.09650 7.11153 7.15475 7.17341 7.20757 7.22952 7.25520 7.27414 7.28556 7.31237 7.33033 7.34746 7.37211 7.37412 7.40081 7.41228 7.42917 7.45714 7.49793 7.60094 7.60367 7.63199 7.65795 7.75297 7.84166 7.85420 7.87598 7.90285 7.91082 7.92205 7.94051 7.97485 8.01775 8.02734 8.08863 8.13880 8.23908 8.26931 8.27586 8.27976 8.40098 8.43418 8.58550 9.35919 9.98976 10.14451 10.33296 10.52138 10.53403 10.63508 10.79090 10.87369 11.09591 11.28780 11.37863 11.49509 14.40967 14.54150 14.69087 14.90899 15.12062 23.91189 24.35120 24.37109 24.90602 24.94993 25.19442 25.31916 25.40234 25.76391 25.90975 26.22128 26.92638 27.42750 27.90336 28.58856 36.07540 36.12981 50.49233 215.99940 216.16591 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 Cl Cl O N N C C C C C C C C C H H H H H H H H H H -0.268054 -0.149567 -0.800324 -0.689835 -0.848625 0.462557 1.331908 -0.841735 -0.219667 -0.236795 -0.239188 1.101362 -0.684839 0.427457 0.236497 0.204229 0.119951 0.189797 0.143351 0.143354 0.161923 0.150546 0.161910 0.143786 -0.00000 -5.5028 -4.5641 -0.0026 7.1493 -83.9332 -93.5621 -98.9674 6.7370 0.0085 -0.0041 8.2210 -1.4079 -6.8131 6.7370 0.0085 -0.0041 -134.7015 -12.9100 0.0032 -1.4441 -17.4156 -0.0215 -3.1063 5.2598 -0.0102 -0.0061 -4942.5087 -1032.4890 -123.2958 55.0140 0.1441 27.6242 -0.0381 -0.0230 0.0071 -1049.0280 -936.4640 -209.9170 0.0346 0.0490 5.4208 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-09-09T00:00:00.000 0 Single Point diuron CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1454.390305 RMSD=7.371e-09 Dipole=2.2274349,1.7174351,-0.0206617 Quadrupole=6.4589173,-1.3939381,-5.0649792,4.7414435,-0.0636206,-0.0387368 PG=C01 [X(C9H10Cl2N2O1)] 0 -2.5858693155 -1.9552739079 0.0213586139 0 -4.0880342968 0.9160062488 -0.0068745239 0 2.3567375639 -1.5831055003 0.0170914792 0 4.0802229414 -0.0786048732 -0.0022650069 0 1.8714657876 0.6619368705 -0.0088668469 0 0.4664478341 0.641162916 -0.0073842399 0 2.7450450145 -0.4236650189 0.0032721642 0 -0.2967845248 -0.5304872696 0.0051287097 0 -0.1933041946 1.8801971704 -0.0195431415 0 5.0790663018 -1.1421205582 0.010314076 0 4.5590312878 1.2966335981 -0.0183253699 0 -1.6880873209 -0.4529323859 0.005364027 0 -1.5769226144 1.9453034548 -0.0192285621 0 -2.3426872045 0.7809997929 -0.0067815773 0 2.2694822088 1.5857500896 -0.019411899 0 0.1896605075 -1.4922273286 0.0146720385 0 0.3787420749 2.802413069 -0.0293266618 0 4.5697832267 -2.1020123653 0.0208116569 0 5.7118854949 -1.0645118298 0.9005901563 0 5.7128274793 -1.0844347551 -0.8807748173 0 4.2382934116 1.8356878176 -0.9181582058 0 5.6480491426 1.2860211475 -0.0203108775 0 4.241672445 1.8555546031 0.8705505859 0 -2.0774878869 2.9049433693 -0.0286517953