Gaussian 16 GINC-CIBELES2-174 APULGAR Optimization bixafenCONF25 water EM64L-G16RevC.01 18-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 105 105 682 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C18H12Cl2F3N3O)] C1[X(C18H12Cl2F3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.015,3.2746,1.5872;.3999,4.1946,-1.4942;3.6285,-3.0607,2.9747;-2.2877,2.2841,-.9068;-3.5081,.8819,-2.094;-1.0492,-1.402,-2.8601;.5001,-2.4228,-1.5595;-2.2462,-.9663,1.4686;-2.6345,.1359,.7842;1.8134,-1.4066,.2904;1.3177,-2.5403,-.3944;-1.348,-1.2081,-.524;1.5156,-.0175,-.1477;-2.0965,-.0098,-.4259;-.6301,-1.6726,-1.7218;-1.4674,-1.7876,.7345;2.5797,-1.6073,1.4465;1.6334,-3.8262,.0538;1.0063,.9004,.7788;1.7014,.3951,-1.4749;2.8715,-2.8968,1.8649;2.4242,-4.0205,1.1838;-2.282,1.0335,-1.4782;-2.6552,-1.1399,2.8557;.6621,2.1918,.3856;1.3663,1.6861,-1.869;.8359,2.5892,-.9458;.895,-2.7587,-2.432;-1.0711,-2.7054,1.1408;2.9729,-.7639,2.0028;1.2396,-4.6808,-.486;.8381,.5981,1.8059;2.1032,-.2954,-2.2072;-1.5064,.9996,-2.2441;2.677,-5.0126,1.5399;-2.2399,-2.0775,3.2236;-2.277,-.3099,3.4559;-3.7445,-1.1694,2.9196;1.5108,1.9998,-2.8965; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4259779/Gau-24036.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4259779/" oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/bixafen/water/CONF2 chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/bixafen/water/CONF25/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 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=2,14=-2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization bixafen CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 25 26 26 25 27 21 23 23 15 11 15 28 9 16 24 14 11 13 17 18 14 15 16 19 20 23 29 21 30 22 31 25 32 26 33 22 35 34 36 37 38 27 27 39 1.7535 1.7516 1.3534 1.375 1.3804 1.2428 1.4282 1.3662 1.0149 1.3543 1.3491 1.4566 1.3323 1.4142 1.4867 1.4015 1.398 1.4162 1.4717 1.3906 1.4001 1.4021 1.4934 1.0791 1.3867 1.0842 1.3928 1.0848 1.3932 1.0838 1.3908 1.0837 1.388 1.0839 1.0905 1.0895 1.0918 1.0916 1.4003 1.3962 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 11 11 15 9 9 16 8 11 11 13 7 7 10 14 14 15 10 10 19 9 9 12 6 6 7 8 8 12 10 10 21 11 11 22 13 13 25 13 13 26 3 3 17 18 18 21 4 4 4 5 5 14 8 8 8 36 36 37 1 1 19 20 20 27 2 2 25 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 15 28 28 16 24 24 14 13 17 17 10 18 18 15 16 16 19 20 20 12 23 23 7 12 12 12 29 29 21 30 30 22 31 31 25 32 32 26 33 33 17 22 22 21 35 35 5 14 34 14 34 34 36 37 38 37 38 38 19 27 27 27 39 39 25 26 26 128.0033 116.8317 113.6693 112.7061 119.8526 127.428 104.7263 122.4199 118.4432 119.1085 121.9874 117.8091 120.2003 125.5338 104.1568 130.3095 119.367 121.8199 118.7968 111.6446 120.8914 127.4435 120.4902 120.8112 118.6939 106.7564 121.6631 131.5768 119.8093 120.6737 119.4918 121.1083 118.8893 119.9967 120.7172 120.0494 119.1879 120.6219 120.0858 119.291 118.5353 118.9842 122.4791 117.9104 121.7797 120.3032 106.3536 110.0661 108.8486 110.3624 108.3635 112.6307 108.4891 109.6141 109.8248 109.6722 109.7116 109.5127 118.3208 121.6182 120.05 120.3057 120.3387 119.3552 121.7974 118.7106 119.4916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 28 28 11 11 28 28 16 24 9 9 24 24 9 9 9 16 16 16 8 8 13 13 17 17 11 11 17 17 11 11 13 13 7 7 10 10 15 15 16 16 14 14 16 16 14 14 15 15 10 10 20 20 10 10 19 19 9 9 9 12 12 12 10 10 30 30 11 11 31 31 13 13 32 32 13 13 33 33 3 3 17 17 1 1 19 19 20 20 39 39 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 11 11 11 11 15 15 15 15 9 9 16 16 16 16 24 24 24 24 24 24 14 14 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 22 22 22 22 27 27 27 27 27 27 27 27 10 18 10 18 6 12 6 12 14 14 12 29 12 29 36 37 38 36 37 38 12 23 7 18 7 18 19 20 19 20 21 30 21 30 22 31 22 31 9 23 9 23 6 7 6 7 8 29 8 29 25 32 25 32 26 33 26 33 4 5 34 4 5 34 3 22 3 22 21 35 21 35 1 27 1 27 27 39 27 39 18 35 18 35 2 26 2 26 2 25 2 25 -51.2003 129.4423 113.8592 -65.4983 161.9916 -18.7907 -3.4605 175.7572 0.9066 179.6764 -1.0556 179.5647 -179.7119 0.9084 -179.7195 -59.9847 60.3733 -1.1486 118.5862 -121.0558 -0.3982 -178.8722 0.2803 179.6227 178.326 -2.3316 128.2598 -50.2502 -49.7734 131.7166 2.1902 -179.6463 -179.698 -1.5344 -179.9145 -0.7868 0.7161 179.8438 179.8084 -1.841 -0.2078 178.1427 -31.3721 149.4128 148.6486 -30.5665 0.7322 -179.9736 -179.2852 0.009 -177.1618 0.3631 1.3935 178.9184 177.5127 -2.0677 -1.0056 179.414 35.6752 -81.4099 157.338 -142.5382 100.3767 -20.8754 179.1211 -0.4396 0.9358 -178.625 1.0451 -179.8976 -178.0731 0.9843 178.1886 -0.6235 0.6427 -178.1694 -0.1538 -179.932 179.4299 -0.3483 179.2431 0.1713 -1.1981 179.7301 0.4447 -179.3243 179.2167 -0.5524 -178.8377 0.9385 0.9426 -179.2812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 709 A 682 A 1102 709 2937.0753734956 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 682 RedAO= T EigKep= 1.26D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 9.38D-07 NBFU= 677 Berny optimization. local minimum Step number 18 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00338 0.00577 0.00991 0.01170 0.01387 0.01505 0.01567 0.01664 0.01712 0.01822 0.01905 0.02007 0.02086 0.02128 0.02138 0.02145 0.02148 0.02152 0.02170 0.02183 0.02214 0.02229 0.02248 0.02267 0.02286 0.02409 0.03160 0.04082 0.04363 0.04725 0.05091 0.07485 0.07618 0.07778 0.09863 0.11038 0.15686 0.15969 0.15990 0.15990 0.15997 0.16004 0.16007 0.16012 0.16047 0.16062 0.16144 0.16322 0.22177 0.22408 0.22577 0.23230 0.23405 0.23768 0.24150 0.24162 0.24401 0.24646 0.24707 0.24855 0.24895 0.24993 0.25012 0.25152 0.25164 0.26019 0.27542 0.28129 0.30217 0.30381 0.33378 0.34176 0.34590 0.34642 0.34700 0.34942 0.35276 0.35458 0.35507 0.35528 0.35539 0.35594 0.35814 0.36361 0.37092 0.39394 0.39643 0.41021 0.41508 0.41919 0.42029 0.42343 0.42560 0.45151 0.45178 0.45540 0.45864 0.45982 0.46522 0.46718 0.47208 0.47563 0.48073 0.50304 0.51825 0.52176 0.53051 0.54958 0.58554 0.86257 1.05889 -7.53175154e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.31538 3.31176 2.57658 2.60095 2.63255 2.34767 2.69998 2.56990 1.91669 2.55221 2.54458 2.75608 2.51191 2.66495 2.80792 2.64591 2.63702 2.67475 2.77863 2.62573 2.64074 2.64527 2.81748 2.03614 2.61133 2.04593 2.62834 2.04673 2.62756 2.04503 2.62366 2.04503 2.61450 2.04556 2.05544 2.05620 2.06004 2.05979 2.64025 2.63265 2.04539 2.24151 2.03466 1.99481 1.96395 2.09697 2.22207 1.83360 2.13843 2.06619 2.07812 2.12930 2.05339 2.10045 2.19802 1.81729 2.26784 2.08373 2.12444 2.07476 1.94489 2.11943 2.21856 2.10306 2.10447 2.07562 1.86493 2.12286 2.29535 2.08675 2.10688 2.08918 2.11307 2.07766 2.09233 2.10519 2.09731 2.08005 2.10487 2.09795 2.08034 2.06490 2.07223 2.14602 2.05306 2.12463 2.10538 1.83962 1.93793 1.89541 1.92652 1.87812 1.97995 1.89048 1.91112 1.91487 1.91512 1.91616 1.91591 2.06561 2.12164 2.09588 2.09859 2.10016 2.08442 2.12512 2.07125 2.08681 -0.92277 2.22969 2.04063 -1.09009 2.88043 -0.26996 -0.08636 3.04644 0.01392 3.13572 -0.01473 3.13641 -3.13481 0.01633 -3.13494 -1.04697 1.05682 -0.01633 2.07164 -2.10776 -0.00759 -3.12468 0.00335 3.13378 3.11263 -0.04012 2.23887 -0.87789 -0.87020 2.29622 0.03656 -3.13456 -3.13619 -0.02414 -3.13934 -0.01462 0.01294 3.13766 3.13168 -0.03612 -0.00088 3.11450 -0.54857 2.60182 2.58160 -0.55120 0.00907 3.13981 -3.12298 0.00775 -3.09473 0.00820 0.02274 3.12568 3.09850 -0.03646 -0.01839 3.12984 0.48334 -1.55024 2.62364 -2.62966 1.61994 -0.48936 3.12730 -0.00597 0.01494 -3.11833 0.01775 -3.14065 -3.10683 0.01796 3.12177 -0.00789 0.01845 -3.11121 -0.00086 -3.13736 3.13416 -0.00234 3.12844 0.00345 -0.02151 3.13669 -0.00025 -3.14088 3.12902 -0.01161 -3.12470 0.01596 0.01184 -3.13069 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 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0.00009 0.00017 -0.00012 -0.00015 -0.00020 -0.00023 0.00012 0.00012 0.00011 0.00021 0.00021 0.00020 -0.00003 -0.00011 -0.00009 -0.00009 0.00000 0.00001 0.00018 0.00020 0.00008 0.00010 -0.00005 -0.00004 0.00004 0.00005 0.00004 0.00003 0.00003 0.00003 -0.00002 0.00007 -0.00004 0.00005 0.00008 -0.00007 0.00010 -0.00005 0.00009 0.00013 0.00007 0.00011 -0.00002 0.00001 -0.00004 -0.00001 0.00002 -0.00000 0.00004 0.00002 0.00006 0.00005 0.00008 -0.00004 -0.00005 -0.00002 0.00004 0.00005 0.00004 0.00004 -0.00003 -0.00001 -0.00003 -0.00000 -0.00003 0.00001 -0.00006 -0.00002 -0.00001 -0.00004 0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00003 0.00007 0.00007 0.00002 0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00000 0.00003 0.00002 0.00004 0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 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0.00007 0.00013 0.00014 0.00016 0.00017 -0.00008 -0.00008 -0.00007 -0.00008 0.00010 0.00006 0.00010 0.00005 0.00016 0.00014 0.00015 0.00032 0.00030 0.00031 0.00004 0.00005 0.00003 0.00004 -0.00003 -0.00000 -0.00003 -0.00000 -0.00013 0.00001 -0.00012 0.00002 -0.00006 -0.00006 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00017 0.00016 0.00003 0.00002 -0.00000 0.00001 -0.00001 -0.00000 3.31538 3.31176 2.57662 2.60097 2.63259 2.34768 2.70000 2.56990 1.91669 2.55219 2.54459 2.75608 2.51192 2.66496 2.80791 2.64591 2.63702 2.67474 2.77865 2.62574 2.64075 2.64526 2.81746 2.03614 2.61132 2.04594 2.62834 2.04673 2.62757 2.04503 2.62366 2.04504 2.61450 2.04556 2.05544 2.05619 2.06004 2.05979 2.64024 2.63266 2.04540 2.24145 2.03470 1.99481 1.96396 2.09696 2.22207 1.83361 2.13844 2.06619 2.07812 2.12931 2.05337 2.10046 2.19804 1.81729 2.26781 2.08373 2.12444 2.07475 1.94488 2.11943 2.21857 2.10307 2.10447 2.07562 1.86491 2.12286 2.29536 2.08674 2.10689 2.08919 2.11307 2.07766 2.09234 2.10519 2.09731 2.08005 2.10487 2.09794 2.08035 2.06489 2.07222 2.14605 2.05304 2.12464 2.10538 1.83962 1.93795 1.89537 1.92653 1.87810 1.97998 1.89049 1.91110 1.91487 1.91512 1.91617 1.91591 2.06561 2.12163 2.09588 2.09859 2.10015 2.08443 2.12510 2.07128 2.08680 -0.92293 2.22951 2.04034 -1.09041 2.88039 -0.26983 -0.08626 3.04670 0.01423 3.13593 -0.01501 3.13612 -3.13497 0.01615 -3.13477 -1.04680 1.05698 -0.01627 2.07169 -2.10772 -0.00781 -3.12477 0.00325 3.13372 3.11264 -0.04008 2.23887 -0.87790 -0.87031 2.29611 0.03650 -3.13462 -3.13616 -0.02409 -3.13930 -0.01458 0.01295 3.13767 3.13171 -0.03624 -0.00082 3.11442 -0.54830 2.60193 2.58182 -0.55113 0.00920 3.13995 -3.12282 0.00793 -3.09481 0.00812 0.02267 3.12560 3.09860 -0.03640 -0.01829 3.12989 0.48350 -1.55010 2.62379 -2.62934 1.62025 -0.48905 3.12733 -0.00593 0.01497 -3.11830 0.01772 -3.14065 -3.10686 0.01795 3.12164 -0.00788 0.01833 -3.11119 -0.00093 -3.13741 3.13414 -0.00235 3.12845 0.00344 -0.02151 3.13666 -0.00007 -3.14072 3.12905 -0.01159 -3.12471 0.01597 0.01183 -3.13069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.001672 0.000340 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.665903e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 25 26 26 25 27 21 23 23 15 11 15 28 9 16 24 14 11 13 17 18 14 15 16 19 20 23 29 21 30 22 31 25 32 26 33 22 35 34 36 37 38 27 27 39 1.7544 1.7525 1.3635 1.3764 1.3931 1.2423 1.4288 1.3599 1.0143 1.3506 1.3465 1.4585 1.3292 1.4102 1.4859 1.4002 1.3954 1.4154 1.4704 1.3895 1.3974 1.3998 1.4909 1.0775 1.3819 1.0827 1.3909 1.0831 1.3904 1.0822 1.3884 1.0822 1.3835 1.0825 1.0877 1.0881 1.0901 1.09 1.3972 1.3931 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 11 11 15 9 9 16 8 11 11 13 7 7 10 14 14 15 10 10 19 9 9 12 6 6 7 8 8 12 10 10 21 11 11 22 13 13 25 13 13 26 3 3 17 18 18 21 4 4 4 5 5 14 8 8 8 36 36 37 1 1 19 20 20 27 2 2 25 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 15 28 28 16 24 24 14 13 17 17 10 18 18 15 16 16 19 20 20 12 23 23 7 12 12 12 29 29 21 30 30 22 31 31 25 32 32 26 33 33 17 22 22 21 35 35 5 14 34 14 34 34 36 37 38 37 38 38 19 27 27 27 39 39 25 26 26 128.4292 116.5772 114.2943 112.5261 120.1474 127.3153 105.0577 122.5228 118.3841 119.0677 121.9998 117.6504 120.3469 125.9371 104.1228 129.9377 119.3887 121.7215 118.8748 111.4342 121.4343 127.1144 120.4963 120.5774 118.9244 106.8526 121.6309 131.5137 119.5619 120.7154 119.7012 121.0699 119.0413 119.8818 120.6183 120.1671 119.1781 120.6003 120.2038 119.1949 118.31 118.7302 122.9581 117.6317 121.7321 120.6291 105.4025 111.0353 108.5988 110.3815 107.6085 113.4427 108.3165 109.4989 109.7139 109.7281 109.788 109.7735 118.3507 121.5608 120.0848 120.2402 120.3305 119.4286 121.7606 118.6739 119.5654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 15 15 28 28 11 11 28 28 16 24 9 9 24 24 9 9 9 16 16 16 8 8 13 13 17 17 11 11 17 17 11 11 13 13 7 7 10 10 15 15 16 16 14 14 16 16 14 14 15 15 10 10 20 20 10 10 19 19 9 9 9 12 12 12 10 10 30 30 11 11 31 31 13 13 32 32 13 13 33 33 3 3 17 17 1 1 19 19 20 20 39 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 11 11 11 11 15 15 15 15 9 9 16 16 16 16 24 24 24 24 24 24 14 14 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 22 22 22 22 27 27 27 27 27 27 27 10 18 10 18 6 12 6 12 14 14 12 29 12 29 36 37 38 36 37 38 12 23 7 18 7 18 19 20 19 20 21 30 21 30 22 31 22 31 9 23 9 23 6 7 6 7 8 29 8 29 25 32 25 32 26 33 26 33 4 5 34 4 5 34 3 22 3 22 21 35 21 35 1 27 1 27 27 39 27 39 18 35 18 35 2 26 2 26 2 25 2 -52.871 127.7519 116.9198 -62.4574 165.0363 -15.4675 -4.9481 174.548 0.7974 179.6637 -0.8438 179.7031 -179.6111 0.9358 -179.6187 -59.9869 60.5512 -0.9355 118.6964 -120.7656 -0.4346 -179.0311 0.1919 179.5525 178.3407 -2.2986 128.2777 -50.2996 -49.859 131.5637 2.095 -179.5973 -179.6907 -1.3831 -179.8708 -0.8374 0.7413 179.7747 179.432 -2.0697 -0.0504 178.4478 -31.4309 149.0734 147.9145 -31.5812 0.5197 179.8978 -178.9338 0.4443 -177.3149 0.47 1.303 179.088 177.5309 -2.0888 -1.0535 179.3269 27.6934 -88.8225 150.3235 -150.6682 92.8159 -28.0381 179.181 -0.3423 0.856 -178.6673 1.0168 -179.9459 -178.0085 1.0288 178.864 -0.4523 1.0573 -178.259 -0.0494 -179.7572 179.574 -0.1338 179.2462 0.1977 -1.2325 179.7191 -0.0141 -179.9592 179.2797 -0.6653 -179.0323 0.9145 0.6782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0549965544 PCM SMD-Coulomb. 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7.686119 8.424728 0.000000 C18H12Cl2F3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3174,-2.0636,1.985;3.8367,-2.1266,-.8736;-5.0578,-2.1613,1.0694;3.3155,1.1866,.3476;2.789,3.0668,-.6729;.0883,2.3315,-2.41;-1.7944,1.1845,-1.9124;-.2537,1.9471,2.0658;1.0501,1.9131,1.7149;-2.0581,-.8592,-.527;-2.5987,.2879,-1.144;-.2691,1.8473,-.1293;-.6192,-1.2164,-.626;1.0489,1.8586,.3868;-.6385,1.8035,-1.5518;-1.076,1.8985,1.0007;-2.9084,-1.6669,.2379;-3.9595,.5751,-1.0291;.1028,-1.484,.5401;.0442,-1.2644,-1.8577;-4.2496,-1.3478,.3318;-4.8074,-.2482,-.2958;2.3197,1.7861,-.3896;-.6322,2.0032,3.4732;1.4631,-1.7663,.4818;1.4012,-1.5511,-1.9189;2.1204,-1.794,-.7507;-2.0244,1.2705,-2.8965;-2.1476,1.9121,1.113;-2.5318,-2.5527,.7334;-4.3516,1.4637,-1.5084;-.3857,-1.4383,1.5047;-.4965,-1.0715,-2.7751;2.2201,1.2557,-1.334;-5.8646,-.036,-.2003;-1.7184,2.0165,3.5349;-.245,1.1245,3.9894;-.2256,2.9067,3.9276;1.9106,-1.5832,-2.8734; 0.2315227 0.1381640 0.1217716 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= 701 700 700 700 701 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 682 RedAO= T EigKep= 1.18D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 9.30D-07 NBFU= 677 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= 700 700 700 700 700 MxSgAt= 39 MxSgA2= 39. 1 -4.83530002e+00 -5.03752991e-01 4.93935146e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000528924 0.000190203 -0.000002913 0.000487927 0.000086594 0.000096662 0.003087281 -0.000722491 0.004520842 -0.002677772 0.002582432 -0.001437877 -0.004699416 0.001102674 -0.002839510 0.000426909 -0.000971569 0.002046330 -0.003606974 0.002797921 -0.001941165 0.000558189 0.000652296 -0.001447777 0.003129035 -0.004445739 -0.002353582 -0.000463748 -0.001988340 -0.000324677 0.002077653 -0.000119549 0.002610526 -0.000619426 0.001575238 -0.000473589 -0.000197877 0.002035664 -0.000157612 -0.001557634 -0.000030057 0.001535555 0.002087000 -0.002311210 0.000457459 -0.001260098 0.001434662 0.000617408 0.000798591 -0.001917654 0.000725840 0.000053861 0.001349207 0.000011211 -0.000117244 0.000390721 -0.001070682 -0.000224583 0.000570456 0.000897630 -0.006046769 0.001552749 -0.008718294 0.000669424 0.001530663 0.001060588 0.008616218 -0.004516674 0.003667657 -0.000559672 -0.000400502 0.002173656 0.001125466 -0.001716027 -0.001843193 -0.000103316 0.000219886 0.001379632 0.000976629 -0.002603181 0.000951258 0.000417717 -0.000316884 0.000749131 -0.000515435 0.001008946 -0.000284304 -0.000415673 -0.000631067 -0.000526094 0.000481429 0.000725230 0.000788469 0.000110523 0.000436559 -0.000988002 -0.000374017 0.000867177 0.000566412 -0.002197326 0.001418690 0.000550973 -0.000385009 0.000692901 -0.000533324 -0.000281599 0.000769709 -0.000434471 -0.000102873 -0.000764334 -0.000698490 0.000981821 -0.000122438 -0.000316418 -0.000208137 -0.000412864 0.000984735 0.008718294 0.001996265 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2153.00407361541 -2153.00408308954 -0.000009474134 -2153.00408303988 0.000000049663 -2153.00408327168 -0.000000231802 -2153.00408327912 -0.000000007435 -2153.00408327999 -0.000000000875 -2153.00408328021 -0.000000000222 -2153.00408328016 0.000000000058 -2153.00408327971 0.000000000445 -2153.00408328007 -0.000000000357 -2153.00408328 10 2.146109204860e+03 -1.093288820625e+04 3.703486806645e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830131062 LenY= 2829627672 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) PT131713.400S 2022-10-18T04:39:07.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.150332 0.254687 -0.202394 -0.095321 -0.134785 -0.434724 -0.224874 0.102045 -0.239956 0.975096 -0.118341 0.630915 0.614598 0.368251 -0.295153 -0.466111 -0.522607 -0.296536 -0.873436 -0.582229 -0.294257 0.056561 -0.272797 -0.285858 0.069234 -0.637028 0.531523 0.372358 0.214287 0.177981 0.178085 0.176996 0.190348 0.243515 0.181645 0.190740 0.204611 0.202014 0.191251 -0.00000 -101.56621 -101.56606 -24.69969 -24.69564 -24.69202 -19.11010 -14.41405 -14.35637 -14.35302 -10.34389 -10.30136 -10.26950 -10.25523 -10.25449 -10.23342 -10.22621 -10.22271 -10.21078 -10.20795 -10.20658 -10.19730 -10.19651 -10.19582 -10.19267 -10.19199 -10.19131 -10.19097 -9.48089 -9.48079 -7.24554 -7.24544 -7.23577 -7.23566 -7.23523 -7.23514 -1.25855 -1.23600 -1.20127 -1.07672 -1.05752 -0.95331 -0.92409 -0.87874 -0.87008 -0.86757 -0.85187 -0.81683 -0.79140 -0.76399 -0.75691 -0.75469 -0.73534 -0.70458 -0.66206 -0.64977 -0.64183 -0.62751 -0.61137 -0.59849 -0.59045 -0.55979 -0.55489 -0.55288 -0.54781 -0.53597 -0.52169 -0.51632 -0.50983 -0.49459 -0.49038 -0.48085 -0.47965 -0.47776 -0.45731 -0.45358 -0.44597 -0.44507 -0.44396 -0.43951 -0.43459 -0.42732 -0.41996 -0.41900 -0.41524 -0.41075 -0.40749 -0.40006 -0.39617 -0.38695 -0.37549 -0.36472 -0.36251 -0.35732 -0.34455 -0.33805 -0.32396 -0.31879 -0.30276 -0.29258 -0.28795 -0.27896 -0.27117 -0.26471 -0.25521 -0.24216 -0.05428 -0.04554 -0.03624 -0.02618 -0.01922 -0.01531 -0.00494 0.00250 0.01285 0.01605 0.02046 0.02373 0.03221 0.03303 0.03806 0.04165 0.04359 0.04782 0.05046 0.05522 0.05796 0.06298 0.06688 0.07043 0.07100 0.07324 0.07852 0.08449 0.08739 0.08970 0.09214 0.10028 0.10240 0.10597 0.10815 0.10899 0.11249 0.11802 0.11998 0.12251 0.12521 0.12969 0.13166 0.13527 0.13741 0.13887 0.14099 0.14574 0.14935 0.15228 0.15404 0.15488 0.15733 0.16068 0.16508 0.16750 0.16989 0.17192 0.17467 0.17633 0.18065 0.18172 0.18642 0.18754 0.19303 0.19712 0.19918 0.20191 0.20409 0.20621 0.20862 0.21301 0.21543 0.21939 0.22091 0.22364 0.22404 0.22727 0.23068 0.23225 0.23501 0.23914 0.24065 0.24145 0.24615 0.24847 0.24915 0.25324 0.25385 0.25844 0.26263 0.26495 0.26732 0.27201 0.27516 0.27733 0.27874 0.28422 0.28563 0.28843 0.28997 0.29260 0.29570 0.30150 0.30251 0.30570 0.30685 0.31113 0.31184 0.31759 0.31876 0.31984 0.32711 0.33061 0.33372 0.33779 0.34325 0.34692 0.34988 0.35396 0.35626 0.35732 0.36263 0.36533 0.36686 0.37154 0.37618 0.38064 0.38756 0.39145 0.39548 0.40430 0.41064 0.41438 0.41745 0.42311 0.42652 0.43103 0.43504 0.43934 0.44525 0.44686 0.45317 0.46009 0.46863 0.47327 0.47601 0.48045 0.49109 0.49977 0.50249 0.50601 0.50891 0.51789 0.52314 0.53206 0.53719 0.53814 0.54141 0.55206 0.56022 0.56779 0.57012 0.57700 0.58332 0.58718 0.59122 0.60126 0.60619 0.61103 0.61371 0.61996 0.62376 0.63128 0.63527 0.63606 0.64140 0.64929 0.65531 0.66054 0.66693 0.67362 0.67985 0.68352 0.68769 0.68940 0.69257 0.69925 0.70438 0.70972 0.71635 0.72174 0.72692 0.73387 0.73765 0.74295 0.75183 0.75252 0.75505 0.76474 0.76808 0.77676 0.78034 0.79132 0.79310 0.80212 0.80595 0.81046 0.81492 0.81768 0.82318 0.83824 0.84753 0.84803 0.85058 0.85738 0.86086 0.87328 0.87713 0.87867 0.88141 0.89286 0.89570 0.90191 0.90476 0.91482 0.91925 0.92471 0.92899 0.93318 0.94190 0.94617 0.94942 0.95950 0.96008 0.96893 0.97398 0.98158 0.98330 0.99256 1.00289 1.00637 1.01284 1.01992 1.03049 1.04014 1.04568 1.05087 1.05296 1.06698 1.07786 1.08133 1.08933 1.09845 1.10439 1.10680 1.11506 1.12144 1.13611 1.14446 1.15051 1.15851 1.16003 1.16681 1.18618 1.19357 1.20242 1.20644 1.23414 1.23537 1.24837 1.26295 1.26785 1.27149 1.28721 1.29658 1.29954 1.31468 1.32624 1.33032 1.34463 1.34995 1.36809 1.36849 1.38504 1.40148 1.42574 1.43308 1.44290 1.44830 1.44909 1.45581 1.46762 1.47741 1.49784 1.50399 1.51346 1.51439 1.52164 1.52588 1.53856 1.53993 1.54267 1.54777 1.55393 1.56032 1.56883 1.57373 1.58115 1.58546 1.59111 1.59646 1.59963 1.60241 1.61245 1.62604 1.63074 1.64087 1.64574 1.65078 1.66423 1.67134 1.68550 1.68800 1.69846 1.70618 1.71457 1.72699 1.72923 1.75184 1.76558 1.77295 1.77842 1.78555 1.79496 1.79709 1.82502 1.83363 1.83865 1.84617 1.86122 1.86472 1.87164 1.89096 1.90488 1.91376 1.92254 1.92853 1.93691 1.93840 1.94722 1.95494 1.95716 1.96435 1.96862 1.98012 1.98505 1.99741 2.00828 2.01381 2.02222 2.02910 2.03393 2.04906 2.05768 2.06368 2.07058 2.07970 2.09265 2.10913 2.11399 2.12828 2.13329 2.14894 2.15821 2.16289 2.17582 2.18542 2.20096 2.21336 2.24377 2.26242 2.26721 2.27434 2.29167 2.30385 2.31226 2.31648 2.33056 2.33852 2.35232 2.37178 2.38321 2.41097 2.41726 2.43936 2.44429 2.45275 2.46029 2.47572 2.49670 2.50400 2.52375 2.54419 2.55181 2.55859 2.57161 2.58773 2.59911 2.60121 2.61560 2.62349 2.64193 2.66017 2.66640 2.68217 2.69028 2.70057 2.72902 2.73514 2.74281 2.74529 2.75361 2.76679 2.77104 2.78720 2.79302 2.80367 2.81136 2.82252 2.82736 2.83868 2.84776 2.86559 2.86850 2.87150 2.87810 2.88696 2.89650 2.89997 2.91190 2.91999 2.93940 2.95679 2.96704 2.98140 2.99223 2.99762 3.02877 3.03129 3.06229 3.06957 3.07473 3.08580 3.10168 3.10800 3.12379 3.12998 3.14669 3.17399 3.19044 3.21392 3.22829 3.23487 3.25318 3.28551 3.29813 3.33266 3.36748 3.37591 3.40193 3.41205 3.42220 3.46441 3.47047 3.51864 3.53459 3.56595 3.58341 3.60765 3.67028 3.68641 3.68938 3.70886 3.73485 3.75253 3.76944 3.78035 3.78110 3.78447 3.82742 3.82924 3.83506 3.85039 3.85169 3.89011 3.89621 3.91719 3.92552 3.96652 4.00513 4.02803 4.03448 4.05093 4.08971 4.09669 4.10900 4.11382 4.14428 4.14619 4.18710 4.23311 4.29268 4.38411 4.43622 4.63571 4.77127 4.80583 4.82709 4.85300 4.86276 4.92271 4.99303 5.10220 5.13917 5.25138 5.45310 5.81037 6.33340 6.38444 6.40115 6.41974 6.44003 6.45868 6.57686 6.72668 6.72966 9.80413 9.82815 23.51950 23.66208 23.69403 23.80972 23.88945 23.90619 23.93244 23.93707 23.94304 23.97268 23.99266 24.02242 24.05561 24.07702 24.10018 24.13043 24.15620 24.18033 25.92542 25.98818 26.14543 26.22652 26.69153 26.91254 35.52597 35.59829 35.66086 50.03922 66.78815 66.79332 66.83584 215.80312 215.82943 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.034386 0.267532 -0.209429 -0.113779 -0.141677 -0.445704 -0.241520 0.114416 -0.260564 0.946572 -0.082405 0.586153 0.547479 0.504030 -0.270655 -0.491907 -0.512269 -0.286813 -0.884115 -0.555486 -0.315240 0.068933 -0.318707 -0.288748 -0.083914 -0.649961 0.616291 0.376247 0.215991 0.178309 0.178354 0.176594 0.188062 0.249595 0.181766 0.191868 0.205509 0.202414 0.191166 -0.00000 -4.85104427e+00 -7.17590367e-01 5.26704545e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.3301 -1.8239 1.3387 12.5360 -176.3867 -187.9414 -153.8697 -23.3792 -0.6805 17.3028 -3.6541 -15.2088 18.8629 -23.3792 -0.6805 17.3028 -76.8362 -17.8388 49.2874 -39.6970 56.0894 -49.2019 -25.9668 4.4423 46.6730 -1.9034 -6530.9711 -3483.2209 -2045.0639 -287.1762 112.7894 -25.4658 89.7382 -38.9765 140.1634 -1821.5182 -1450.4498 -949.3209 1.8584 4.0495 -70.7167 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2153.0040833 3.834E-9 7.773E-6 -11.54766,8.4631855,3.0844746,5.0871719,-21.8756444,-4.7077676 C01 [X(C18H12Cl2F3N3O1)] 2.5087275 -3.6997376 2.0840375 -0.000001861 -0.000002438 -0.000004334 0.000004514 -0.000001223 0.000003784 0.000003713 -0.000002476 0.000011348 0.000000025 0.000002202 -0.000004401 -0.000011871 -0.000001866 -0.000012290 0.000006080 0.000006754 -0.000003252 0.000002783 -0.000013969 -0.000005435 -0.000022915 -0.000001419 -0.000013162 0.000033879 0.000013590 0.000021068 -0.000005625 0.000006079 0.000000758 0.000000087 0.000007954 0.000004894 -0.000004783 0.000019161 -0.000000674 0.000007214 -0.000007390 0.000000969 -0.000016803 -0.000002069 -0.000009165 -0.000011842 -0.000025299 0.000001591 0.000012228 -0.000005536 0.000001159 0.000002934 -0.000003825 0.000004842 -0.000002470 -0.000000672 0.000003272 0.000000230 0.000002020 -0.000000107 -0.000003303 0.000001717 0.000001430 -0.000013715 0.000004321 -0.000015716 -0.000000098 -0.000004713 0.000005045 0.000013905 -0.000006002 0.000013957 -0.000010949 -0.000005972 -0.000002882 0.000009439 0.000001700 -0.000003322 0.000008435 -0.000004960 0.000004677 0.000000630 0.000008570 -0.000000371 -0.000000065 0.000006514 -0.000002183 0.000008885 0.000006235 0.000003092 0.000000719 -0.000001112 0.000001127 -0.000000650 -0.000000273 -0.000000154 -0.000002138 0.000000670 0.000000306 0.000001258 -0.000002452 -0.000000073 -0.000004791 0.000001766 -0.000003000 -0.000000952 -0.000000065 0.000002230 -0.000000192 0.000002600 -0.000000182 -0.000001994 0.000002415 -0.000003370 -0.000002564 0.000000620 -0.000000298 0.000002624 -0.000001156 -0.000001179 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0177,3.2703,1.6229;.4279,4.2043,-1.4501;3.6194,-3.0916,2.9627;-2.5244,2.2554,-.9749;-3.4907,.7174,-2.2218;-1.0941,-1.4517,-2.8569;.4946,-2.4088,-1.5656;-2.2188,-.9343,1.475;-2.6307,.1458,.7765;1.8089,-1.4117,.2902;1.3125,-2.5362,-.401;-1.3491,-1.1985,-.5256;1.5166,-.0187,-.1363;-2.1129,-.0101,-.4377;-.6471,-1.6866,-1.7218;-1.4436,-1.7569,.7432;2.5743,-1.6236,1.4433;1.6233,-3.8251,.0343;1.0108,.8919,.7953;1.7068,.4017,-1.4579;2.8577,-2.9148,1.8457;2.4118,-4.0315,1.1613;-2.3274,1.0029,-1.5104;-2.6016,-1.0919,2.8734;.676,2.1857,.4113;1.378,1.6946,-1.8426;.8524,2.5906,-.9143;.8729,-2.7835,-2.4289;-1.0306,-2.6616,1.1579;2.9686,-.7874,2.0067;1.2276,-4.6736,-.5103;.8417,.585,1.8192;2.1074,-.2824,-2.1945;-1.5093,1.056,-2.2253;2.6601,-5.0264,1.5079;-2.164,-2.0159,3.2457;-2.2251,-.2475,3.4511;-3.6875,-1.1391,2.9543;1.5233,2.0138,-2.8666; Gaussian 16 GINC-CIBELES2-174 APULGAR Optimization bixafen CONF25 water EM64L-G16RevC.01 111 C1[X(C18H12Cl2F3N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0177,3.2703,1.6229;.4279,4.2043,-1.4501;3.6194,-3.0916,2.9627;-2.5244,2.2554,-.9749;-3.4907,.7174,-2.2218;-1.0941,-1.4517,-2.8569;.4946,-2.4088,-1.5656;-2.2188,-.9343,1.475;-2.6307,.1458,.7765;1.8089,-1.4117,.2902;1.3125,-2.5362,-.401;-1.3491,-1.1985,-.5256;1.5166,-.0187,-.1363;-2.1129,-.0101,-.4377;-.6471,-1.6866,-1.7218;-1.4436,-1.7569,.7432;2.5743,-1.6236,1.4433;1.6233,-3.8251,.0343;1.0108,.8919,.7953;1.7068,.4017,-1.4579;2.8577,-2.9148,1.8457;2.4118,-4.0315,1.1613;-2.3274,1.0029,-1.5104;-2.6016,-1.0919,2.8734;.676,2.1857,.4113;1.378,1.6946,-1.8426;.8524,2.5906,-.9143;.8729,-2.7835,-2.4289;-1.0306,-2.6616,1.1579;2.9686,-.7874,2.0067;1.2276,-4.6736,-.5103;.8417,.585,1.8192;2.1074,-.2824,-2.1945;-1.5093,1.056,-2.2253;2.6601,-5.0264,1.5079;-2.164,-2.0159,3.2457;-2.2251,-.2475,3.4511;-3.6875,-1.1391,2.9543;1.5233,2.0138,-2.8666; Optimization bixafen CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/bixafen/water/CONF25/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 25 26 26 25 27 21 23 23 15 11 15 28 9 16 24 14 11 13 17 18 14 15 16 19 20 23 29 21 30 22 31 25 32 26 33 22 35 34 36 37 38 27 27 39 1.7544 1.7525 1.3635 1.3764 1.3931 1.2423 1.4288 1.3599 1.0143 1.3506 1.3465 1.4585 1.3292 1.4102 1.4859 1.4002 1.3954 1.4154 1.4704 1.3895 1.3974 1.3998 1.4909 1.0775 1.3819 1.0827 1.3909 1.0831 1.3904 1.0822 1.3884 1.0822 1.3835 1.0825 1.0877 1.0881 1.0901 1.09 1.3972 1.3931 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 11 11 15 9 9 16 8 11 11 13 7 7 10 14 14 15 10 10 19 9 9 12 6 6 7 8 8 12 10 10 21 11 11 22 13 13 25 13 13 26 3 3 17 18 18 21 4 4 4 5 5 14 8 8 8 36 36 37 1 1 19 20 20 27 2 2 25 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 15 28 28 16 24 24 14 13 17 17 10 18 18 15 16 16 19 20 20 12 23 23 7 12 12 12 29 29 21 30 30 22 31 31 25 32 32 26 33 33 17 22 22 21 35 35 5 14 34 14 34 34 36 37 38 37 38 38 19 27 27 27 39 39 25 26 26 128.4292 116.5772 114.2943 112.5261 120.1474 127.3153 105.0577 122.5228 118.3841 119.0677 121.9998 117.6504 120.3469 125.9371 104.1228 129.9377 119.3887 121.7215 118.8748 111.4342 121.4343 127.1144 120.4963 120.5774 118.9244 106.8526 121.6309 131.5137 119.5619 120.7154 119.7012 121.0699 119.0413 119.8818 120.6183 120.1671 119.1781 120.6003 120.2038 119.1949 118.31 118.7302 122.9581 117.6317 121.7321 120.6291 105.4025 111.0353 108.5988 110.3815 107.6085 113.4427 108.3165 109.4989 109.7139 109.7281 109.788 109.7735 118.3507 121.5608 120.0848 120.2402 120.3305 119.4286 121.7606 118.6739 119.5654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 28 28 11 11 28 28 16 24 9 9 24 24 9 9 9 16 16 16 8 8 13 13 17 17 11 11 17 17 11 11 13 13 7 7 10 10 15 15 16 16 14 14 16 16 14 14 15 15 10 10 20 20 10 10 19 19 9 9 9 12 12 12 10 10 30 30 11 11 31 31 13 13 32 32 13 13 33 33 3 3 17 17 1 1 19 19 20 20 39 39 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 11 11 11 11 15 15 15 15 9 9 16 16 16 16 24 24 24 24 24 24 14 14 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 22 22 22 22 27 27 27 27 27 27 27 27 10 18 10 18 6 12 6 12 14 14 12 29 12 29 36 37 38 36 37 38 12 23 7 18 7 18 19 20 19 20 21 30 21 30 22 31 22 31 9 23 9 23 6 7 6 7 8 29 8 29 25 32 25 32 26 33 26 33 4 5 34 4 5 34 3 22 3 22 21 35 21 35 1 27 1 27 27 39 27 39 18 35 18 35 2 26 2 26 2 25 2 25 -52.871 127.7519 116.9198 -62.4574 165.0363 -15.4675 -4.9481 174.548 0.7974 179.6637 -0.8438 179.7031 -179.6111 0.9358 -179.6187 -59.9869 60.5512 -0.9355 118.6964 -120.7656 -0.4346 -179.0311 0.1919 179.5525 178.3407 -2.2986 128.2777 -50.2996 -49.859 131.5637 2.095 -179.5973 -179.6907 -1.3831 -179.8708 -0.8374 0.7413 179.7747 179.432 -2.0697 -0.0504 178.4478 -31.4309 149.0734 147.9145 -31.5812 0.5197 179.8978 -178.9338 0.4443 -177.3149 0.47 1.303 179.088 177.5309 -2.0888 -1.0535 179.3269 27.6934 -88.8225 150.3235 -150.6682 92.8159 -28.0381 179.181 -0.3423 0.856 -178.6673 1.0168 -179.9459 -178.0085 1.0288 178.864 -0.4523 1.0573 -178.259 -0.0494 -179.7572 179.574 -0.1338 179.2462 0.1977 -1.2325 179.7191 -0.0141 -179.9592 179.2797 -0.6653 -179.0323 0.9145 0.6782 -179.3751 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00289 0.00390 0.00600 0.00876 0.01017 0.01155 0.01287 0.01385 0.01661 0.01752 0.01765 0.01799 0.01827 0.01909 0.02015 0.02197 0.02221 0.02323 0.02440 0.02548 0.02701 0.02791 0.02823 0.03135 0.03216 0.03490 0.04453 0.04510 0.04902 0.05357 0.05864 0.05939 0.07047 0.10042 0.10467 0.10660 0.11358 0.11534 0.11932 0.12024 0.12096 0.12521 0.12565 0.13250 0.14464 0.14922 0.15799 0.16248 0.17241 0.17332 0.17833 0.17865 0.18117 0.18672 0.18980 0.19159 0.19217 0.19513 0.20161 0.20753 0.20901 0.21641 0.22243 0.22916 0.23723 0.23950 0.24660 0.26056 0.27129 0.28392 0.29472 0.30412 0.30959 0.32395 0.33330 0.33729 0.34087 0.34616 0.34871 0.35013 0.35525 0.35948 0.36121 0.36203 0.36213 0.36260 0.36312 0.36471 0.37421 0.37497 0.39544 0.39834 0.40353 0.41204 0.41860 0.42765 0.42950 0.43456 0.45127 0.46144 0.46642 0.46863 0.46945 0.47015 0.49178 0.50443 0.51327 0.55825 0.71239 1.07345 Angle between quadratic step and forces= 84.01 degrees. 1 2 3 0.00123081 0.00000185 0.00000000 0.00000172 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.31538 3.31176 2.57658 2.60095 2.63255 2.34767 2.69998 2.56990 1.91669 2.55221 2.54458 2.75608 2.51191 2.66495 2.80792 2.64591 2.63702 2.67475 2.77863 2.62573 2.64074 2.64527 2.81748 2.03614 2.61133 2.04593 2.62834 2.04673 2.62756 2.04503 2.62366 2.04503 2.61450 2.04556 2.05544 2.05620 2.06004 2.05979 2.64025 2.63265 2.04539 2.24151 2.03466 1.99481 1.96395 2.09697 2.22207 1.83360 2.13843 2.06619 2.07812 2.12930 2.05339 2.10045 2.19802 1.81729 2.26784 2.08373 2.12444 2.07476 1.94489 2.11943 2.21856 2.10306 2.10447 2.07562 1.86493 2.12286 2.29535 2.08675 2.10688 2.08918 2.11307 2.07766 2.09233 2.10519 2.09731 2.08005 2.10487 2.09795 2.08034 2.06490 2.07223 2.14602 2.05306 2.12463 2.10538 1.83962 1.93793 1.89541 1.92652 1.87812 1.97995 1.89048 1.91112 1.91487 1.91512 1.91616 1.91591 2.06561 2.12164 2.09588 2.09859 2.10016 2.08442 2.12512 2.07125 2.08681 -0.92277 2.22969 2.04063 -1.09009 2.88043 -0.26996 -0.08636 3.04644 0.01392 3.13572 -0.01473 3.13641 -3.13481 0.01633 -3.13494 -1.04697 1.05682 -0.01633 2.07164 -2.10776 -0.00759 -3.12468 0.00335 3.13378 3.11263 -0.04012 2.23887 -0.87789 -0.87020 2.29622 0.03656 -3.13456 -3.13619 -0.02414 -3.13934 -0.01462 0.01294 3.13766 3.13168 -0.03612 -0.00088 3.11450 -0.54857 2.60182 2.58160 -0.55120 0.00907 3.13981 -3.12298 0.00775 -3.09473 0.00820 0.02274 3.12568 3.09850 -0.03646 -0.01839 3.12984 0.48334 -1.55024 2.62364 -2.62966 1.61994 -0.48936 3.12730 -0.00597 0.01494 -3.11833 0.01775 -3.14065 -3.10683 0.01796 3.12177 -0.00789 0.01845 -3.11121 -0.00086 -3.13736 3.13416 -0.00234 3.12844 0.00345 -0.02151 3.13669 -0.00025 -3.14088 3.12902 -0.01161 -3.12470 0.01596 0.01184 -3.13069 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00004 -0.00001 0.00008 0.00000 0.00005 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00003 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00015 0.00005 -0.00004 0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00005 0.00001 -0.00006 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00000 -0.00001 0.00004 -0.00001 -0.00004 -0.00005 0.00006 -0.00001 -0.00011 0.00010 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00010 -0.00019 -0.00110 -0.00120 -0.00038 -0.00027 0.00060 0.00070 0.00017 0.00113 -0.00014 -0.00029 -0.00118 -0.00133 0.00336 0.00329 0.00328 0.00447 0.00440 0.00440 -0.00013 -0.00009 -0.00012 -0.00002 -0.00009 0.00001 -0.00012 -0.00005 -0.00015 -0.00007 -0.00003 -0.00002 -0.00001 0.00000 0.00010 0.00011 0.00000 0.00002 0.00007 0.00003 0.00005 0.00001 0.00031 0.00020 0.00033 0.00022 0.00005 0.00022 0.00003 0.00020 0.00007 0.00003 -0.00000 -0.00004 -0.00001 -0.00004 0.00006 0.00003 -0.00010 -0.00009 -0.00003 -0.00005 -0.00004 0.00002 0.00003 0.00004 0.00002 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00012 -0.00003 -0.00008 0.00001 -0.00009 -0.00003 -0.00006 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 0.00007 0.00010 -0.00003 0.00000 0.00008 0.00006 0.00003 -0.00000 -0.00000 -0.00002 0.00004 -0.00001 0.00008 0.00000 0.00005 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00003 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00015 0.00005 -0.00004 0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00005 0.00001 -0.00006 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00000 -0.00001 0.00004 -0.00001 -0.00004 -0.00005 0.00006 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2.75608 2.51192 2.66495 2.80789 2.64591 2.63701 2.67475 2.77865 2.62574 2.64074 2.64526 2.81747 2.03613 2.61132 2.04593 2.62834 2.04673 2.62756 2.04503 2.62365 2.04504 2.61450 2.04556 2.05544 2.05619 2.06001 2.05982 2.64024 2.63265 2.04540 2.24137 2.03471 1.99477 1.96396 2.09698 2.22207 1.83361 2.13840 2.06619 2.07815 2.12928 2.05340 2.10046 2.19807 1.81729 2.26778 2.08374 2.12443 2.07475 1.94488 2.11946 2.21855 2.10306 2.10447 2.07562 1.86492 2.12286 2.29536 2.08672 2.10690 2.08919 2.11307 2.07766 2.09234 2.10518 2.09732 2.08005 2.10488 2.09795 2.08034 2.06488 2.07221 2.14606 2.05304 2.12466 2.10537 1.83961 1.93797 1.89540 1.92648 1.87807 1.98001 1.89047 1.91101 1.91497 1.91511 1.91618 1.91591 2.06560 2.12163 2.09589 2.09859 2.10016 2.08442 2.12511 2.07128 2.08679 -0.92287 2.22950 2.03953 -1.09129 2.88004 -0.27023 -0.08577 3.04714 0.01409 3.13685 -0.01487 3.13612 -3.13598 0.01500 -3.13158 -1.04368 1.06010 -0.01185 2.07604 -2.10336 -0.00772 -3.12477 0.00323 3.13377 3.11254 -0.04011 2.23875 -0.87794 -0.87035 2.29615 0.03653 -3.13459 -3.13620 -0.02414 -3.13924 -0.01450 0.01294 3.13768 3.13175 -0.03610 -0.00083 3.11451 -0.54826 2.60202 2.58193 -0.55097 0.00912 3.14003 -3.12295 0.00796 -3.09466 0.00823 0.02274 3.12563 3.09848 -0.03650 -0.01833 3.12987 0.48324 -1.55033 2.62361 -2.62970 1.61991 -0.48934 3.12733 -0.00594 0.01496 -3.11830 0.01775 -3.14063 -3.10685 0.01796 3.12165 -0.00792 0.01838 -3.11119 -0.00095 -3.13738 3.13410 -0.00233 3.12842 0.00342 -0.02153 3.13665 -0.00018 -3.14078 3.12899 -0.01161 -3.12462 0.01602 0.01186 -3.13069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.010092 0.001231 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.241849e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 709 A 682 A 682 1102 709 105 105 2930.3293558860 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0544037899 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.237904 0.000000 7.432434 9.104254 0.000000 3.773739 3.569327 9.046574 0.000000 5.797192 5.301749 9.588508 2.203083 0.000000 6.603189 6.023687 7.666373 4.396585 3.294249 0.000000 6.530477 6.614430 5.543954 5.587343 5.107511 2.259998 0.000000 4.764776 6.478135 6.399344 4.033534 4.244005 4.505310 4.333835 0.000000 4.182486 5.548359 7.370416 2.743951 3.171143 4.256179 4.666847 1.350572 0.000000 5.187078 6.039402 3.638972 5.815946 6.239254 4.281701 2.483059 4.225417 4.729931 0.000000 6.284007 6.878723 4.116374 6.165259 6.080426 3.605431 1.428769 4.307622 4.912080 1.410231 0.000000 5.143461 5.762159 6.359056 3.675959 3.336772 2.358800 2.438385 2.197414 2.268339 3.268628 2.981440 0.000000 4.019820 4.554578 4.844422 4.712103 5.473872 4.033676 2.966513 4.169873 4.249727 1.485887 2.539642 3.123416 0.000000 4.421231 5.024120 7.342820 2.364417 2.368614 2.994734 3.718211 2.126903 1.329245 4.227848 4.256257 1.415415 3.641979 0.000000 6.016732 5.994340 6.490064 4.429667 3.757076 1.242335 1.359934 3.640884 3.678942 3.186785 2.511210 1.470387 3.158704 2.570670 0.000000 5.308741 6.621843 5.686925 4.496505 4.370787 3.629877 3.084196 1.346534 2.242904 3.301998 3.084247 1.389476 3.543691 2.212190 2.591485 0.000000 5.524421 6.851483 2.357038 6.847709 7.463040 5.654931 3.741004 4.842551 5.537817 1.400154 2.413814 4.410272 2.487942 5.302030 4.516557 4.080634 0.000000 7.446255 8.252429 3.619115 7.429244 7.202527 4.623408 2.416440 5.019344 5.866430 2.434037 1.395449 4.005899 3.811750 5.360557 3.579275 3.766368 2.781431 0.000000 2.707057 4.043906 5.231682 4.182136 5.421817 4.822988 4.090856 3.771946 3.717198 2.489692 3.643365 3.418166 1.397421 3.477288 3.966531 3.611530 3.031884 4.817086 0.000000 4.535793 4.011840 5.950014 4.644590 5.262744 3.638251 3.062684 5.079074 4.885888 2.520832 3.147028 3.573265 1.399814 3.974959 3.157757 4.407875 3.643003 4.483233 2.408627 0.000000 6.809690 8.212658 1.363469 7.978355 8.368954 6.314403 4.180551 5.461804 6.374423 2.403973 2.752942 5.125052 3.756977 6.193413 5.149668 4.588864 1.381856 2.373517 4.359569 4.820560 0.000000 7.698152 8.864683 2.363632 8.273691 8.296748 5.923865 3.707332 5.579738 6.559292 2.825903 2.425914 5.001555 4.311384 6.261061 4.813224 4.495828 2.429791 1.390857 5.131922 5.197152 1.383536 0.000000 4.523128 4.224217 8.493361 1.376364 1.393085 3.059213 4.427930 3.560502 2.461087 5.116745 5.196595 2.602514 4.208048 1.490947 3.178321 3.671025 6.296787 6.426738 4.058580 4.079031 7.314185 7.412326 0.000000 5.239609 7.477978 6.535067 5.100972 5.479520 5.936242 5.570111 1.458453 2.435086 5.121321 5.303610 3.624066 5.212458 3.517507 5.028978 2.514204 5.396113 5.777605 4.615582 6.289148 5.846681 6.058616 4.866385 0.000000 1.754423 2.756993 6.559147 3.488405 5.142922 5.200404 5.005026 4.387005 3.902415 3.773446 4.833314 4.053589 2.421853 3.649709 4.614699 4.488534 4.379402 6.096599 1.390447 2.781856 5.729971 6.498342 3.756627 5.248554 0.000000 4.042644 2.712025 7.142934 4.036865 4.980241 4.127845 4.206574 5.554687 5.032738 3.792516 4.470127 4.188283 2.421923 4.131139 3.943147 5.153711 4.820626 5.835204 2.781611 1.388380 6.086009 6.548266 3.784017 6.770715 2.411160 0.000000 2.756084 1.752507 7.414424 3.393948 4.907190 4.889008 5.054348 5.250307 4.579065 4.287607 5.172912 4.399432 2.802571 3.972895 4.603838 5.188408 5.126632 6.531060 2.415171 2.411776 6.476741 7.112758 3.603782 6.311677 1.397159 1.393137 0.000000 7.334667 7.069955 6.058681 6.248649 5.598179 2.413644 1.014269 5.312091 5.579479 3.186154 2.089698 3.327414 3.648925 4.535533 2.003284 4.059821 4.385695 2.777667 4.891108 3.432732 4.714774 4.100652 5.041982 6.561136 5.726926 4.544459 5.583466 0.000000 6.041765 7.487898 5.006427 5.563881 5.375093 4.193614 3.131701 2.120354 3.253780 3.221474 2.817082 2.253040 3.892052 3.278342 3.064373 1.077477 3.762207 3.107922 4.114134 4.870241 3.956793 3.704946 4.714858 2.806275 5.192854 5.812095 5.951862 4.062413 0.000000 5.031965 6.581916 2.578095 6.951411 7.865561 6.371930 4.638009 5.216722 5.808335 2.163595 3.405618 5.022414 2.700374 5.692235 5.271053 4.690882 1.082661 3.863682 2.849704 3.874250 2.136406 3.398376 6.604791 5.645483 4.079306 4.848428 4.941785 5.296355 4.497438 0.000000 8.313908 8.963236 4.503841 7.893342 7.365805 4.612812 2.603902 5.459099 6.306302 3.408659 2.141896 4.326213 4.678902 5.736952 3.728863 4.148959 3.864270 1.083082 5.720725 5.185230 3.361687 2.146759 6.772090 6.240311 6.942864 6.507836 7.285104 2.716580 3.454079 4.946612 0.000000 2.815726 4.894706 4.747713 4.682656 5.925840 5.455339 4.532138 3.434167 3.652023 2.694460 3.859142 3.671318 2.154947 3.765269 4.462682 3.444551 2.832210 4.821397 1.082181 3.394280 4.039101 4.920407 4.615589 3.972352 2.138137 3.863551 3.390260 5.421625 3.805675 2.538267 5.764436 0.000000 5.617974 4.848204 6.064133 5.420492 5.686752 3.472106 2.741945 5.710201 5.608950 2.745530 2.987976 3.946130 2.157494 4.579477 3.127698 4.838799 3.905152 4.213348 3.394164 1.082184 4.880107 5.040762 4.667702 6.965207 3.863978 2.136466 3.386480 2.798994 5.171654 4.318182 4.784697 4.296975 0.000000 4.695050 3.776909 8.391680 2.008084 2.010104 2.619111 4.056589 4.261051 3.331214 4.840169 4.918765 2.827955 3.830717 2.167100 2.918734 4.090062 6.108550 6.224419 3.937186 3.370450 7.170138 7.261266 1.087693 5.639454 3.605958 2.981749 3.106651 4.523009 5.049285 6.431140 6.577278 4.701719 3.856545 0.000000 8.708167 9.946769 2.603868 9.277316 9.205145 6.776760 4.581225 6.367957 7.435034 3.908186 3.414868 5.904412 5.393424 7.192401 5.702886 5.302378 3.404521 2.165618 6.185057 6.258559 2.147539 1.082465 8.386793 6.710538 7.560005 7.618505 8.194729 4.870709 4.397336 4.279406 2.499905 5.906969 6.043074 8.265385 0.000000 5.944543 8.213355 5.889315 6.015611 6.254974 6.221349 5.511029 2.075684 3.314759 4.988381 5.065099 3.944020 5.382707 4.194471 5.204438 2.617003 5.084671 5.284850 4.953708 6.553745 5.290139 5.417102 5.635688 1.088092 5.809718 7.225251 6.900988 6.481760 2.461817 5.421071 5.716116 4.223004 7.130621 6.308492 5.946034 0.000000 4.554971 7.132932 6.518059 5.093486 5.891864 6.520745 6.102095 2.092091 2.733573 5.255454 5.708898 4.181652 5.188643 3.897682 5.596486 3.197162 5.381382 6.267666 4.338521 6.322929 5.960469 6.408006 5.117702 1.090128 4.855661 6.691579 6.048318 7.113592 3.537435 5.417820 6.870543 3.572316 7.116513 5.867942 7.104909 1.781325 0.000000 5.911403 8.055289 7.563291 5.321123 5.502496 6.371381 6.287517 2.094673 2.740556 6.114166 6.181497 4.193109 6.155521 3.906432 5.604566 3.210335 6.459797 6.629191 5.555274 7.137277 6.871910 6.984486 5.135413 1.089993 6.046646 7.529956 7.034749 7.244380 3.550313 6.732508 6.975362 4.977455 7.799118 6.032555 7.582674 1.781869 1.783374 0.000000 4.899056 2.829130 8.027378 4.474384 5.218778 4.342810 4.723388 6.445412 5.832404 4.666966 5.179381 4.904021 3.403700 4.818419 4.440053 6.004241 5.736756 6.520555 3.863966 2.148691 6.948206 7.318377 4.205744 7.720569 3.389890 1.082375 2.143395 4.860916 6.676640 5.803846 7.096577 4.945890 2.462858 3.244204 8.366207 8.197202 7.686119 8.424728 0.000000 C18H12Cl2F3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3174,-2.0636,1.985;3.8367,-2.1266,-.8736;-5.0578,-2.1613,1.0694;3.3155,1.1866,.3476;2.789,3.0668,-.6729;.0883,2.3315,-2.41;-1.7944,1.1845,-1.9124;-.2537,1.9471,2.0658;1.0501,1.9131,1.7149;-2.0581,-.8592,-.527;-2.5987,.2879,-1.144;-.2691,1.8473,-.1293;-.6192,-1.2164,-.626;1.0489,1.8586,.3868;-.6385,1.8035,-1.5518;-1.076,1.8985,1.0007;-2.9084,-1.6669,.2379;-3.9595,.5751,-1.0291;.1028,-1.484,.5401;.0442,-1.2644,-1.8577;-4.2496,-1.3478,.3318;-4.8074,-.2482,-.2958;2.3197,1.7861,-.3896;-.6322,2.0032,3.4732;1.4631,-1.7663,.4818;1.4012,-1.5511,-1.9189;2.1204,-1.794,-.7507;-2.0244,1.2705,-2.8965;-2.1476,1.9121,1.113;-2.5318,-2.5527,.7334;-4.3516,1.4637,-1.5084;-.3857,-1.4383,1.5047;-.4965,-1.0715,-2.7751;2.2201,1.2557,-1.334;-5.8646,-.036,-.2003;-1.7184,2.0165,3.5349;-.245,1.1245,3.9894;-.2256,2.9067,3.9276;1.9106,-1.5832,-2.8734; 0.2315227 0.1381640 0.1217716 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= 682 RedAO= T EigKep= 1.18D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 9.30D-07 NBFU= 677 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= 700 700 700 700 700 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2153.00408328002 -2153.00408328 1 2.146109205123e+03 -1.093288820638e+04 3.703486806514e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830131062 LenY= 2829627672 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12050 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 6.01D-14 1.00D-09 XBig12= 3.92D+02 8.88D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 6.01D-14 1.00D-09 XBig12= 5.93D+01 1.09D+00. 117 vectors produced by pass 2 Test12= 6.01D-14 1.00D-09 XBig12= 4.84D-01 5.73D-02. 117 vectors produced by pass 3 Test12= 6.01D-14 1.00D-09 XBig12= 2.52D-03 5.03D-03. 117 vectors produced by pass 4 Test12= 6.01D-14 1.00D-09 XBig12= 9.39D-06 2.29D-04. 113 vectors produced by pass 5 Test12= 6.01D-14 1.00D-09 XBig12= 2.59D-08 1.75D-05. 65 vectors produced by pass 6 Test12= 6.01D-14 1.00D-09 XBig12= 5.59D-11 5.39D-07. 3 vectors produced by pass 7 Test12= 6.01D-14 1.00D-09 XBig12= 9.00D-14 2.05D-08. 1 vectors produced by pass 8 Test12= 6.01D-14 1.00D-09 XBig12= 1.46D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 767 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 471.530 -16.045 281.602 -9.884 -35.857 380.485 498.888 -16.618 302.339 -10.492 -45.968 419.789 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80331.900S 2022-10-18T06:02:56.000 -101.56621 -101.56606 -24.69969 -24.69564 -24.69202 -19.11010 -14.41405 -14.35637 -14.35302 -10.34389 -10.30136 -10.26950 -10.25523 -10.25449 -10.23342 -10.22621 -10.22271 -10.21078 -10.20795 -10.20658 -10.19730 -10.19651 -10.19582 -10.19267 -10.19199 -10.19131 -10.19097 -9.48089 -9.48079 -7.24554 -7.24544 -7.23577 -7.23566 -7.23523 -7.23514 -1.25855 -1.23600 -1.20127 -1.07672 -1.05752 -0.95331 -0.92409 -0.87874 -0.87008 -0.86757 -0.85187 -0.81683 -0.79140 -0.76399 -0.75691 -0.75469 -0.73534 -0.70458 -0.66206 -0.64977 -0.64183 -0.62751 -0.61137 -0.59849 -0.59045 -0.55979 -0.55489 -0.55288 -0.54781 -0.53597 -0.52169 -0.51632 -0.50983 -0.49459 -0.49038 -0.48085 -0.47965 -0.47776 -0.45731 -0.45358 -0.44597 -0.44507 -0.44396 -0.43951 -0.43459 -0.42732 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.034386 0.267532 -0.209429 -0.113779 -0.141677 -0.445704 -0.241520 0.114416 -0.260564 0.946572 -0.082405 0.586153 0.547479 0.504030 -0.270655 -0.491907 -0.512269 -0.286813 -0.884115 -0.555486 -0.315240 0.068933 -0.318707 -0.288748 -0.083914 -0.649961 0.616291 0.376247 0.215991 0.178309 0.178354 0.176594 0.188062 0.249595 0.181766 0.191868 0.205509 0.202414 0.191166 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl F F F O N N N C C C C C C C C C C C C C C C C C C -0.034386 0.267532 -0.209429 -0.113779 -0.141677 -0.445704 0.134728 0.114416 -0.260564 0.946572 -0.082405 0.586153 0.547479 0.504030 -0.270655 -0.275916 -0.333960 -0.108459 -0.707521 -0.367424 -0.315240 0.250698 -0.069112 0.311042 -0.083914 -0.458795 0.616291 -0.00000 -4.85104403e+00 -7.17590280e-01 5.26704548e-01 4.71530065e+02 -1.60447661e+01 2.81602280e+02 -9.88351524e+00 -3.58572363e+01 3.80484539e+02 -14.4901 -8.9551 -6.7939 -0.0013 -0.0009 -0.0004 21.4640 34.8557 41.5708 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1314 34.5596 41.4793 42.4724 57.7260 66.9890 79.6441 82.7395 93.8289 111.2789 122.0768 134.1943 154.6804 189.1380 191.6051 197.8974 215.4205 228.4379 243.0855 251.2783 321.1402 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/bixafen/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bixafen CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 709 A 682 A 682 1102 709 105 105 2930.3293558860 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0544037899 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.237904 0.000000 7.432434 9.104254 0.000000 3.773739 3.569327 9.046574 0.000000 5.797192 5.301749 9.588508 2.203083 0.000000 6.603189 6.023687 7.666373 4.396585 3.294249 0.000000 6.530477 6.614430 5.543954 5.587343 5.107511 2.259998 0.000000 4.764776 6.478135 6.399344 4.033534 4.244005 4.505310 4.333835 0.000000 4.182486 5.548359 7.370416 2.743951 3.171143 4.256179 4.666847 1.350572 0.000000 5.187078 6.039402 3.638972 5.815946 6.239254 4.281701 2.483059 4.225417 4.729931 0.000000 6.284007 6.878723 4.116374 6.165259 6.080426 3.605431 1.428769 4.307622 4.912080 1.410231 0.000000 5.143461 5.762159 6.359056 3.675959 3.336772 2.358800 2.438385 2.197414 2.268339 3.268628 2.981440 0.000000 4.019820 4.554578 4.844422 4.712103 5.473872 4.033676 2.966513 4.169873 4.249727 1.485887 2.539642 3.123416 0.000000 4.421231 5.024120 7.342820 2.364417 2.368614 2.994734 3.718211 2.126903 1.329245 4.227848 4.256257 1.415415 3.641979 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5.803846 7.096577 4.945890 2.462858 3.244204 8.366207 8.197202 7.686119 8.424728 0.000000 C18H12Cl2F3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.11330959999975 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0.2315227 0.1381640 0.1217716 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= 682 RedAO= T EigKep= 1.18D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 9.30D-07 NBFU= 677 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= 700 700 700 700 700 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2153.00408327980 -2153.00408327968 0.000000000126 -2153.00408328 2 2.146109204976e+03 -1.093288820554e+04 3.703486805822e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830131062 LenY= 2829627672 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.05296 1.06698 1.07786 1.08133 1.08933 1.09845 1.10439 1.10680 1.11506 1.12144 1.13611 1.14446 1.15051 1.15851 1.16003 1.16681 1.18618 1.19357 1.20242 1.20644 1.23414 1.23537 1.24837 1.26295 1.26785 1.27149 1.28721 1.29658 1.29954 1.31468 1.32624 1.33032 1.34463 1.34995 1.36809 1.36849 1.38504 1.40148 1.42574 1.43308 1.44290 1.44830 1.44909 1.45581 1.46762 1.47741 1.49784 1.50399 1.51346 1.51439 1.52164 1.52588 1.53856 1.53993 1.54267 1.54777 1.55393 1.56032 1.56883 1.57373 1.58115 1.58546 1.59111 1.59646 1.59963 1.60241 1.61245 1.62604 1.63074 1.64087 1.64574 1.65078 1.66423 1.67134 1.68550 1.68800 1.69846 1.70618 1.71457 1.72699 1.72923 1.75184 1.76558 1.77295 1.77842 1.78555 1.79496 1.79709 1.82502 1.83363 1.83865 1.84617 1.86122 1.86472 1.87164 1.89096 1.90488 1.91376 1.92254 1.92853 1.93691 1.93840 1.94722 1.95494 1.95716 1.96435 1.96862 1.98012 1.98505 1.99741 2.00828 2.01381 2.02222 2.02910 2.03393 2.04906 2.05768 2.06368 2.07058 2.07970 2.09265 2.10913 2.11399 2.12828 2.13329 2.14894 2.15821 2.16289 2.17582 2.18542 2.20096 2.21336 2.24377 2.26242 2.26721 2.27434 2.29167 2.30385 2.31226 2.31648 2.33056 2.33852 2.35232 2.37178 2.38321 2.41097 2.41726 2.43936 2.44429 2.45275 2.46029 2.47572 2.49670 2.50400 2.52375 2.54419 2.55181 2.55859 2.57161 2.58773 2.59911 2.60121 2.61560 2.62349 2.64193 2.66017 2.66640 2.68217 2.69028 2.70057 2.72902 2.73514 2.74281 2.74529 2.75361 2.76679 2.77104 2.78720 2.79302 2.80367 2.81136 2.82252 2.82736 2.83868 2.84776 2.86559 2.86850 2.87150 2.87810 2.88696 2.89650 2.89997 2.91190 2.91999 2.93940 2.95679 2.96704 2.98140 2.99223 2.99762 3.02877 3.03129 3.06229 3.06957 3.07473 3.08580 3.10168 3.10800 3.12379 3.12998 3.14669 3.17399 3.19044 3.21392 3.22829 3.23487 3.25318 3.28551 3.29813 3.33266 3.36748 3.37591 3.40193 3.41205 3.42220 3.46441 3.47047 3.51864 3.53459 3.56595 3.58341 3.60765 3.67028 3.68641 3.68938 3.70886 3.73485 3.75253 3.76944 3.78035 3.78110 3.78447 3.82742 3.82924 3.83506 3.85039 3.85169 3.89011 3.89621 3.91719 3.92552 3.96652 4.00513 4.02803 4.03448 4.05093 4.08971 4.09669 4.10900 4.11382 4.14428 4.14619 4.18710 4.23311 4.29268 4.38411 4.43622 4.63571 4.77127 4.80583 4.82709 4.85300 4.86276 4.92271 4.99303 5.10220 5.13917 5.25138 5.45310 5.81037 6.33340 6.38444 6.40115 6.41974 6.44003 6.45868 6.57686 6.72668 6.72966 9.80413 9.82815 23.51950 23.66208 23.69403 23.80972 23.88945 23.90619 23.93244 23.93707 23.94304 23.97268 23.99266 24.02242 24.05561 24.07702 24.10018 24.13043 24.15620 24.18033 25.92542 25.98818 26.14543 26.22652 26.69153 26.91254 35.52597 35.59829 35.66086 50.03922 66.78815 66.79332 66.83584 215.80312 215.82943 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.034386 0.267532 -0.209429 -0.113779 -0.141677 -0.445704 -0.241520 0.114416 -0.260564 0.946572 -0.082405 0.586153 0.547479 0.504030 -0.270655 -0.491907 -0.512269 -0.286813 -0.884115 -0.555486 -0.315240 0.068933 -0.318707 -0.288748 -0.083914 -0.649961 0.616291 0.376247 0.215991 0.178309 0.178354 0.176594 0.188062 0.249595 0.181766 0.191868 0.205509 0.202414 0.191166 -0.00000 -12.3301 -1.8239 1.3387 12.5360 -176.3867 -187.9414 -153.8697 -23.3792 -0.6805 17.3028 -3.6541 -15.2088 18.8629 -23.3792 -0.6805 17.3028 -76.8362 -17.8388 49.2874 -39.6970 56.0894 -49.2019 -25.9668 4.4423 46.6730 -1.9034 -6530.9710 -3483.2209 -2045.0639 -287.1762 112.7894 -25.4658 89.7382 -38.9765 140.1634 -1821.5182 -1450.4497 -949.3209 1.8584 4.0495 -70.7167 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-174 APULGAR 2022-10-18T00:00:00.000 0 Wavefunction bixafenCONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2153.0040833 RMSD=3.085e-09 Dipole=2.5087275,-3.6997375,2.0840374 Quadrupole=-11.54766,8.4631856,3.0844743,5.0871714,-21.8756447,-4.7077684 PG=C01 [X(C18H12Cl2F3N3O1)] 0 0.017719381 3.2703481392 1.6229075349 0 0.4279315645 4.2042531233 -1.4501312853 0 3.6193617734 -3.0915905711 2.9626774933 0 -2.5243900658 2.2553927802 -0.974908629 0 -3.4906552893 0.717447699 -2.2217572004 0 -1.0940640918 -1.4516577633 -2.8569024895 0 0.4946308878 -2.4088321142 -1.565602511 0 -2.2188238083 -0.9343008847 1.4749644529 0 -2.6306908376 0.145802675 0.7765477721 0 1.8089006081 -1.4116707958 0.2901852474 0 1.3124948177 -2.536202494 -0.4010178884 0 -1.3490953646 -1.1985194001 -0.5256331661 0 1.5165756407 -0.018651257 -0.1363150353 0 -2.1128991563 -0.0101272751 -0.4377298947 0 -0.6470587622 -1.6866454871 -1.7218418557 0 -1.4436039083 -1.7569138115 0.7431878048 0 2.5743125085 -1.6236072986 1.4432939243 0 1.6232559807 -3.8250876853 0.0342750948 0 1.0108100532 0.8919141211 0.7952731446 0 1.70677785 0.4017079699 -1.4579051619 0 2.8577219551 -2.914847247 1.8456663008 0 2.4117765351 -4.03149571 1.1612685467 0 -2.3273650771 1.0028915709 -1.5104466293 0 -2.601588707 -1.0918628505 2.8734457208 0 0.6760245506 2.1856655323 0.4112564188 0 1.3780398806 1.6945985064 -1.8425666326 0 0.8524203672 2.5905842011 -0.9142546067 0 0.8728612552 -2.7834683687 -2.4289281797 0 -1.0305956754 -2.6615745418 1.157879583 0 2.9686484744 -0.7874090578 2.0067007358 0 1.2276304143 -4.6736263841 -0.5102700352 0 0.8416741578 0.5850367791 1.8191552386 0 2.1074391573 -0.2824233358 -2.1944898529 0 -1.509271208 1.0560087272 -2.2252732003 0 2.6601356626 -5.0264328342 1.507893401 0 -2.1639578275 -2.0158904407 3.2457318865 0 -2.2250961885 -0.2475001087 3.4510992033 0 -3.6875493662 -1.1390672749 2.9543465597 0 1.5232559094 2.0138202259 -2.8665515932 Gaussian 16 18-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C18H12Cl2F3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0177,3.2703,1.6229;.4279,4.2043,-1.4501;3.6194,-3.0916,2.9627;-2.5244,2.2554,-.9749;-3.4907,.7174,-2.2218;-1.0941,-1.4517,-2.8569;.4946,-2.4088,-1.5656;-2.2188,-.9343,1.475;-2.6307,.1458,.7765;1.8089,-1.4117,.2902;1.3125,-2.5362,-.401;-1.3491,-1.1985,-.5256;1.5166,-.0187,-.1363;-2.1129,-.0101,-.4377;-.6471,-1.6866,-1.7218;-1.4436,-1.7569,.7432;2.5743,-1.6236,1.4433;1.6233,-3.8251,.0343;1.0108,.8919,.7953;1.7068,.4017,-1.4579;2.8577,-2.9148,1.8457;2.4118,-4.0315,1.1613;-2.3274,1.0029,-1.5104;-2.6016,-1.0919,2.8734;.676,2.1857,.4113;1.378,1.6946,-1.8426;.8524,2.5906,-.9143;.8729,-2.7835,-2.4289;-1.0306,-2.6616,1.1579;2.9686,-.7874,2.0067;1.2276,-4.6736,-.5103;.8417,.585,1.8192;2.1074,-.2824,-2.1945;-1.5093,1.056,-2.2253;2.6601,-5.0264,1.5079;-2.164,-2.0159,3.2457;-2.2251,-.2475,3.4511;-3.6875,-1.1391,2.9543;1.5233,2.0138,-2.8666; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/bixafen/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum bixafen CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 709 A 682 A 682 1102 709 105 105 2930.3293558860 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0544037899 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.237904 0.000000 7.432434 9.104254 0.000000 3.773739 3.569327 9.046574 0.000000 5.797192 5.301749 9.588508 2.203083 0.000000 6.603189 6.023687 7.666373 4.396585 3.294249 0.000000 6.530477 6.614430 5.543954 5.587343 5.107511 2.259998 0.000000 4.764776 6.478135 6.399344 4.033534 4.244005 4.505310 4.333835 0.000000 4.182486 5.548359 7.370416 2.743951 3.171143 4.256179 4.666847 1.350572 0.000000 5.187078 6.039402 3.638972 5.815946 6.239254 4.281701 2.483059 4.225417 4.729931 0.000000 6.284007 6.878723 4.116374 6.165259 6.080426 3.605431 1.428769 4.307622 4.912080 1.410231 0.000000 5.143461 5.762159 6.359056 3.675959 3.336772 2.358800 2.438385 2.197414 2.268339 3.268628 2.981440 0.000000 4.019820 4.554578 4.844422 4.712103 5.473872 4.033676 2.966513 4.169873 4.249727 1.485887 2.539642 3.123416 0.000000 4.421231 5.024120 7.342820 2.364417 2.368614 2.994734 3.718211 2.126903 1.329245 4.227848 4.256257 1.415415 3.641979 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6.314403 4.180551 5.461804 6.374423 2.403973 2.752942 5.125052 3.756977 6.193413 5.149668 4.588864 1.381856 2.373517 4.359569 4.820560 0.000000 7.698152 8.864683 2.363632 8.273691 8.296748 5.923865 3.707332 5.579738 6.559292 2.825903 2.425914 5.001555 4.311384 6.261061 4.813224 4.495828 2.429791 1.390857 5.131922 5.197152 1.383536 0.000000 4.523128 4.224217 8.493361 1.376364 1.393085 3.059213 4.427930 3.560502 2.461087 5.116745 5.196595 2.602514 4.208048 1.490947 3.178321 3.671025 6.296787 6.426738 4.058580 4.079031 7.314185 7.412326 0.000000 5.239609 7.477978 6.535067 5.100972 5.479520 5.936242 5.570111 1.458453 2.435086 5.121321 5.303610 3.624066 5.212458 3.517507 5.028978 2.514204 5.396113 5.777605 4.615582 6.289148 5.846681 6.058616 4.866385 0.000000 1.754423 2.756993 6.559147 3.488405 5.142922 5.200404 5.005026 4.387005 3.902415 3.773446 4.833314 4.053589 2.421853 3.649709 4.614699 4.488534 4.379402 6.096599 1.390447 2.781856 5.729971 6.498342 3.756627 5.248554 0.000000 4.042644 2.712025 7.142934 4.036865 4.980241 4.127845 4.206574 5.554687 5.032738 3.792516 4.470127 4.188283 2.421923 4.131139 3.943147 5.153711 4.820626 5.835204 2.781611 1.388380 6.086009 6.548266 3.784017 6.770715 2.411160 0.000000 2.756084 1.752507 7.414424 3.393948 4.907190 4.889008 5.054348 5.250307 4.579065 4.287607 5.172912 4.399432 2.802571 3.972895 4.603838 5.188408 5.126632 6.531060 2.415171 2.411776 6.476741 7.112758 3.603782 6.311677 1.397159 1.393137 0.000000 7.334667 7.069955 6.058681 6.248649 5.598179 2.413644 1.014269 5.312091 5.579479 3.186154 2.089698 3.327414 3.648925 4.535533 2.003284 4.059821 4.385695 2.777667 4.891108 3.432732 4.714774 4.100652 5.041982 6.561136 5.726926 4.544459 5.583466 0.000000 6.041765 7.487898 5.006427 5.563881 5.375093 4.193614 3.131701 2.120354 3.253780 3.221474 2.817082 2.253040 3.892052 3.278342 3.064373 1.077477 3.762207 3.107922 4.114134 4.870241 3.956793 3.704946 4.714858 2.806275 5.192854 5.812095 5.951862 4.062413 0.000000 5.031965 6.581916 2.578095 6.951411 7.865561 6.371930 4.638009 5.216722 5.808335 2.163595 3.405618 5.022414 2.700374 5.692235 5.271053 4.690882 1.082661 3.863682 2.849704 3.874250 2.136406 3.398376 6.604791 5.645483 4.079306 4.848428 4.941785 5.296355 4.497438 0.000000 8.313908 8.963236 4.503841 7.893342 7.365805 4.612812 2.603902 5.459099 6.306302 3.408659 2.141896 4.326213 4.678902 5.736952 3.728863 4.148959 3.864270 1.083082 5.720725 5.185230 3.361687 2.146759 6.772090 6.240311 6.942864 6.507836 7.285104 2.716580 3.454079 4.946612 0.000000 2.815726 4.894706 4.747713 4.682656 5.925840 5.455339 4.532138 3.434167 3.652023 2.694460 3.859142 3.671318 2.154947 3.765269 4.462682 3.444551 2.832210 4.821397 1.082181 3.394280 4.039101 4.920407 4.615589 3.972352 2.138137 3.863551 3.390260 5.421625 3.805675 2.538267 5.764436 0.000000 5.617974 4.848204 6.064133 5.420492 5.686752 3.472106 2.741945 5.710201 5.608950 2.745530 2.987976 3.946130 2.157494 4.579477 3.127698 4.838799 3.905152 4.213348 3.394164 1.082184 4.880107 5.040762 4.667702 6.965207 3.863978 2.136466 3.386480 2.798994 5.171654 4.318182 4.784697 4.296975 0.000000 4.695050 3.776909 8.391680 2.008084 2.010104 2.619111 4.056589 4.261051 3.331214 4.840169 4.918765 2.827955 3.830717 2.167100 2.918734 4.090062 6.108550 6.224419 3.937186 3.370450 7.170138 7.261266 1.087693 5.639454 3.605958 2.981749 3.106651 4.523009 5.049285 6.431140 6.577278 4.701719 3.856545 0.000000 8.708167 9.946769 2.603868 9.277316 9.205145 6.776760 4.581225 6.367957 7.435034 3.908186 3.414868 5.904412 5.393424 7.192401 5.702886 5.302378 3.404521 2.165618 6.185057 6.258559 2.147539 1.082465 8.386793 6.710538 7.560005 7.618505 8.194729 4.870709 4.397336 4.279406 2.499905 5.906969 6.043074 8.265385 0.000000 5.944543 8.213355 5.889315 6.015611 6.254974 6.221349 5.511029 2.075684 3.314759 4.988381 5.065099 3.944020 5.382707 4.194471 5.204438 2.617003 5.084671 5.284850 4.953708 6.553745 5.290139 5.417102 5.635688 1.088092 5.809718 7.225251 6.900988 6.481760 2.461817 5.421071 5.716116 4.223004 7.130621 6.308492 5.946034 0.000000 4.554971 7.132932 6.518059 5.093486 5.891864 6.520745 6.102095 2.092091 2.733573 5.255454 5.708898 4.181652 5.188643 3.897682 5.596486 3.197162 5.381382 6.267666 4.338521 6.322929 5.960469 6.408006 5.117702 1.090128 4.855661 6.691579 6.048318 7.113592 3.537435 5.417820 6.870543 3.572316 7.116513 5.867942 7.104909 1.781325 0.000000 5.911403 8.055289 7.563291 5.321123 5.502496 6.371381 6.287517 2.094673 2.740556 6.114166 6.181497 4.193109 6.155521 3.906432 5.604566 3.210335 6.459797 6.629191 5.555274 7.137277 6.871910 6.984486 5.135413 1.089993 6.046646 7.529956 7.034749 7.244380 3.550313 6.732508 6.975362 4.977455 7.799118 6.032555 7.582674 1.781869 1.783374 0.000000 4.899056 2.829130 8.027378 4.474384 5.218778 4.342810 4.723388 6.445412 5.832404 4.666966 5.179381 4.904021 3.403700 4.818419 4.440053 6.004241 5.736756 6.520555 3.863966 2.148691 6.948206 7.318377 4.205744 7.720569 3.389890 1.082375 2.143395 4.860916 6.676640 5.803846 7.096577 4.945890 2.462858 3.244204 8.366207 8.197202 7.686119 8.424728 0.000000 C18H12Cl2F3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3174,-2.0636,1.985;3.8367,-2.1266,-.8736;-5.0578,-2.1613,1.0694;3.3155,1.1866,.3476;2.789,3.0668,-.6729;.0883,2.3315,-2.41;-1.7944,1.1845,-1.9124;-.2537,1.9471,2.0658;1.0501,1.9131,1.7149;-2.0581,-.8592,-.527;-2.5987,.2879,-1.144;-.2691,1.8473,-.1293;-.6192,-1.2164,-.626;1.0489,1.8586,.3868;-.6385,1.8035,-1.5518;-1.076,1.8985,1.0007;-2.9084,-1.6669,.2379;-3.9595,.5751,-1.0291;.1028,-1.484,.5401;.0442,-1.2644,-1.8577;-4.2496,-1.3478,.3318;-4.8074,-.2482,-.2958;2.3197,1.7861,-.3896;-.6322,2.0032,3.4732;1.4631,-1.7663,.4818;1.4012,-1.5511,-1.9189;2.1204,-1.794,-.7507;-2.0244,1.2705,-2.8965;-2.1476,1.9121,1.113;-2.5318,-2.5527,.7334;-4.3516,1.4637,-1.5084;-.3857,-1.4383,1.5047;-.4965,-1.0715,-2.7751;2.2201,1.2557,-1.334;-5.8646,-.036,-.2003;-1.7184,2.0165,3.5349;-.245,1.1245,3.9894;-.2256,2.9067,3.9276;1.9106,-1.5832,-2.8734; 0.2315227 0.1381640 0.1217716 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= 682 RedAO= T EigKep= 1.18D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 9.30D-07 NBFU= 677 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= 700 700 700 700 700 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2153.00408327981 -2153.00408328 1 2.146109205468e+03 -1.093288820874e+04 3.703486808525e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830131062 LenY= 2829627672 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 4.4704 277.34 0.1465 0.000 104 106 -0.18991 104 107 -0.12052 105 106 0.64972 -2152.83979751 2 Singlet-A 4.5910 270.06 0.0344 0.000 104 106 0.14374 105 106 0.10071 105 107 0.66133 3 Singlet-A 4.7429 261.41 0.0080 0.000 103 106 0.39274 104 106 0.14119 104 107 -0.10314 104 108 0.14727 105 108 0.50096 4 Singlet-A 4.8793 254.10 0.2904 0.000 103 106 -0.13217 104 106 0.57323 104 107 0.15648 105 106 0.20716 105 107 -0.16028 105 109 0.15765 5 Singlet-A 4.9651 249.71 0.0373 0.000 99 107 -0.12517 102 107 -0.10907 104 106 -0.21163 104 107 0.56426 105 107 0.10050 105 108 0.17464 105 109 0.11278 6 Singlet-A 5.0686 244.61 0.0118 0.000 102 106 0.30304 102 107 0.14136 103 106 -0.19992 103 107 0.13974 104 106 -0.12661 104 107 -0.13693 104 108 -0.22503 105 108 0.27127 105 109 0.35103 7 Singlet-A 5.1363 241.39 0.0137 0.000 102 106 0.27090 103 106 0.30178 103 107 -0.10051 104 107 -0.11053 104 108 0.24259 105 108 -0.28953 105 109 0.35159 8 Singlet-A 5.2211 237.47 0.0679 0.000 98 107 0.11321 99 107 0.30702 100 107 -0.17009 101 107 -0.23168 102 107 0.21035 103 106 0.12666 103 107 0.29664 104 107 0.27566 104 108 0.15385 105 108 -0.11977 9 Singlet-A 5.2546 235.96 0.0388 0.000 101 106 -0.11125 102 106 0.37519 103 106 0.22083 104 108 -0.27892 105 109 -0.29023 105 110 0.15409 105 111 -0.20474 10 Singlet-A 5.3205 233.03 0.0309 0.000 102 106 -0.15452 104 108 0.13775 104 109 -0.11412 104 110 0.14720 104 111 -0.15561 105 109 0.15748 105 110 0.49791 105 111 -0.26885 PT29462.300S 2022-10-18T06:34:55.000 -101.56621 -101.56606 -24.69969 -24.69564 -24.69202 -19.11010 -14.41405 -14.35637 -14.35302 -10.34389 -10.30136 -10.26950 -10.25523 -10.25449 -10.23342 -10.22621 -10.22271 -10.21078 -10.20795 -10.20658 -10.19730 -10.19651 -10.19582 -10.19267 -10.19199 -10.19131 -10.19097 -9.48089 -9.48079 -7.24554 -7.24544 -7.23577 -7.23566 -7.23523 -7.23514 -1.25855 -1.23600 -1.20127 -1.07672 -1.05752 -0.95331 -0.92409 -0.87874 -0.87008 -0.86757 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1.56883 1.57373 1.58115 1.58546 1.59111 1.59646 1.59963 1.60241 1.61245 1.62604 1.63074 1.64087 1.64574 1.65078 1.66423 1.67134 1.68550 1.68800 1.69846 1.70618 1.71457 1.72699 1.72923 1.75184 1.76558 1.77295 1.77842 1.78555 1.79496 1.79709 1.82502 1.83363 1.83865 1.84617 1.86122 1.86472 1.87164 1.89096 1.90488 1.91376 1.92254 1.92853 1.93691 1.93840 1.94722 1.95494 1.95716 1.96435 1.96862 1.98012 1.98506 1.99741 2.00828 2.01381 2.02222 2.02910 2.03393 2.04906 2.05768 2.06368 2.07058 2.07970 2.09265 2.10913 2.11399 2.12828 2.13329 2.14894 2.15821 2.16289 2.17582 2.18542 2.20096 2.21336 2.24377 2.26242 2.26721 2.27434 2.29167 2.30385 2.31226 2.31648 2.33056 2.33852 2.35232 2.37178 2.38321 2.41097 2.41726 2.43936 2.44429 2.45275 2.46029 2.47572 2.49670 2.50400 2.52375 2.54419 2.55181 2.55859 2.57161 2.58773 2.59911 2.60121 2.61560 2.62349 2.64193 2.66017 2.66640 2.68217 2.69028 2.70057 2.72902 2.73514 2.74281 2.74529 2.75361 2.76679 2.77104 2.78720 2.79302 2.80367 2.81136 2.82252 2.82736 2.83868 2.84776 2.86559 2.86850 2.87150 2.87810 2.88696 2.89650 2.89997 2.91190 2.91999 2.93940 2.95679 2.96704 2.98140 2.99223 2.99762 3.02877 3.03129 3.06229 3.06957 3.07473 3.08580 3.10168 3.10800 3.12379 3.12998 3.14669 3.17399 3.19044 3.21392 3.22829 3.23487 3.25318 3.28551 3.29813 3.33266 3.36748 3.37591 3.40193 3.41205 3.42220 3.46441 3.47047 3.51864 3.53459 3.56595 3.58341 3.60765 3.67028 3.68641 3.68938 3.70886 3.73485 3.75253 3.76944 3.78035 3.78110 3.78447 3.82742 3.82924 3.83506 3.85039 3.85169 3.89011 3.89621 3.91719 3.92552 3.96652 4.00513 4.02803 4.03448 4.05093 4.08971 4.09669 4.10900 4.11382 4.14428 4.14619 4.18710 4.23311 4.29268 4.38411 4.43622 4.63571 4.77127 4.80583 4.82709 4.85300 4.86276 4.92271 4.99303 5.10220 5.13917 5.25138 5.45310 5.81037 6.33340 6.38444 6.40115 6.41974 6.44003 6.45868 6.57686 6.72668 6.72966 9.80413 9.82815 23.51950 23.66208 23.69403 23.80972 23.88945 23.90619 23.93244 23.93707 23.94304 23.97268 23.99266 24.02242 24.05561 24.07702 24.10018 24.13043 24.15620 24.18033 25.92542 25.98818 26.14543 26.22652 26.69153 26.91254 35.52597 35.59829 35.66086 50.03922 66.78815 66.79332 66.83584 215.80312 215.82943 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.034386 0.267532 -0.209429 -0.113779 -0.141677 -0.445704 -0.241520 0.114415 -0.260565 0.946572 -0.082405 0.586153 0.547479 0.504030 -0.270655 -0.491907 -0.512269 -0.286813 -0.884115 -0.555486 -0.315240 0.068933 -0.318707 -0.288748 -0.083914 -0.649961 0.616291 0.376247 0.215991 0.178309 0.178354 0.176594 0.188062 0.249595 0.181766 0.191868 0.205509 0.202414 0.191166 -0.00000 -12.3301 -1.8239 1.3387 12.5360 -176.3867 -187.9414 -153.8697 -23.3792 -0.6805 17.3028 -3.6541 -15.2088 18.8629 -23.3792 -0.6805 17.3028 -76.8361 -17.8388 49.2874 -39.6970 56.0894 -49.2019 -25.9668 4.4423 46.6730 -1.9034 -6530.9712 -3483.2209 -2045.0639 -287.1763 112.7894 -25.4658 89.7382 -38.9765 140.1634 -1821.5182 -1450.4498 -949.3209 1.8584 4.0495 -70.7167 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-174 APULGAR 2022-10-18T00:00:00.000 0 Electronic spectrum bixafen CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2153.0040833 RMSD=6.787e-09 PG=C01 [X(C18H12Cl2F3N3O1)] 0 0.017719381 3.2703481392 1.6229075349 0 0.4279315645 4.2042531233 -1.4501312853 0 3.6193617734 -3.0915905711 2.9626774933 0 -2.5243900658 2.2553927802 -0.974908629 0 -3.4906552893 0.717447699 -2.2217572004 0 -1.0940640918 -1.4516577633 -2.8569024895 0 0.4946308878 -2.4088321142 -1.565602511 0 -2.2188238083 -0.9343008847 1.4749644529 0 -2.6306908376 0.145802675 0.7765477721 0 1.8089006081 -1.4116707958 0.2901852474 0 1.3124948177 -2.536202494 -0.4010178884 0 -1.3490953646 -1.1985194001 -0.5256331661 0 1.5165756407 -0.018651257 -0.1363150353 0 -2.1128991563 -0.0101272751 -0.4377298947 0 -0.6470587622 -1.6866454871 -1.7218418557 0 -1.4436039083 -1.7569138115 0.7431878048 0 2.5743125085 -1.6236072986 1.4432939243 0 1.6232559807 -3.8250876853 0.0342750948 0 1.0108100532 0.8919141211 0.7952731446 0 1.70677785 0.4017079699 -1.4579051619 0 2.8577219551 -2.914847247 1.8456663008 0 2.4117765351 -4.03149571 1.1612685467 0 -2.3273650771 1.0028915709 -1.5104466293 0 -2.601588707 -1.0918628505 2.8734457208 0 0.6760245506 2.1856655323 0.4112564188 0 1.3780398806 1.6945985064 -1.8425666326 0 0.8524203672 2.5905842011 -0.9142546067 0 0.8728612552 -2.7834683687 -2.4289281797 0 -1.0305956754 -2.6615745418 1.157879583 0 2.9686484744 -0.7874090578 2.0067007358 0 1.2276304143 -4.6736263841 -0.5102700352 0 0.8416741578 0.5850367791 1.8191552386 0 2.1074391573 -0.2824233358 -2.1944898529 0 -1.509271208 1.0560087272 -2.2252732003 0 2.6601356626 -5.0264328342 1.507893401 0 -2.1639578275 -2.0158904407 3.2457318865 0 -2.2250961885 -0.2475001087 3.4510992033 0 -3.6875493662 -1.1390672749 2.9543465597 0 1.5232559094 2.0138202259 -2.8665515932 Gaussian 16 18-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C18H12Cl2F3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0177,3.2703,1.6229;.4279,4.2043,-1.4501;3.6194,-3.0916,2.9627;-2.5244,2.2554,-.9749;-3.4907,.7174,-2.2218;-1.0941,-1.4517,-2.8569;.4946,-2.4088,-1.5656;-2.2188,-.9343,1.475;-2.6307,.1458,.7765;1.8089,-1.4117,.2902;1.3125,-2.5362,-.401;-1.3491,-1.1985,-.5256;1.5166,-.0187,-.1363;-2.1129,-.0101,-.4377;-.6471,-1.6866,-1.7218;-1.4436,-1.7569,.7432;2.5743,-1.6236,1.4433;1.6233,-3.8251,.0343;1.0108,.8919,.7953;1.7068,.4017,-1.4579;2.8577,-2.9148,1.8457;2.4118,-4.0315,1.1613;-2.3274,1.0029,-1.5104;-2.6016,-1.0919,2.8734;.676,2.1857,.4113;1.378,1.6946,-1.8426;.8524,2.5906,-.9143;.8729,-2.7835,-2.4289;-1.0306,-2.6616,1.1579;2.9686,-.7874,2.0067;1.2276,-4.6736,-.5103;.8417,.585,1.8192;2.1074,-.2824,-2.1945;-1.5093,1.056,-2.2253;2.6601,-5.0264,1.5079;-2.164,-2.0159,3.2457;-2.2251,-.2475,3.4511;-3.6875,-1.1391,2.9543;1.5233,2.0138,-2.8666; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/bixafen/water/CONF2 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bixafen CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1339 A 1177 A 1177 1732 1339 105 105 2930.3293558860 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0544037899 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.237904 0.000000 7.432434 9.104254 0.000000 3.773739 3.569327 9.046574 0.000000 5.797192 5.301749 9.588508 2.203083 0.000000 6.603189 6.023687 7.666373 4.396585 3.294249 0.000000 6.530477 6.614430 5.543954 5.587343 5.107511 2.259998 0.000000 4.764776 6.478135 6.399344 4.033534 4.244005 4.505310 4.333835 0.000000 4.182486 5.548359 7.370416 2.743951 3.171143 4.256179 4.666847 1.350572 0.000000 5.187078 6.039402 3.638972 5.815946 6.239254 4.281701 2.483059 4.225417 4.729931 0.000000 6.284007 6.878723 4.116374 6.165259 6.080426 3.605431 1.428769 4.307622 4.912080 1.410231 0.000000 5.143461 5.762159 6.359056 3.675959 3.336772 2.358800 2.438385 2.197414 2.268339 3.268628 2.981440 0.000000 4.019820 4.554578 4.844422 4.712103 5.473872 4.033676 2.966513 4.169873 4.249727 1.485887 2.539642 3.123416 0.000000 4.421231 5.024120 7.342820 2.364417 2.368614 2.994734 3.718211 2.126903 1.329245 4.227848 4.256257 1.415415 3.641979 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5.803846 7.096577 4.945890 2.462858 3.244204 8.366207 8.197202 7.686119 8.424728 0.000000 C18H12Cl2F3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3174,-2.0636,1.985;3.8367,-2.1266,-.8736;-5.0578,-2.1613,1.0694;3.3155,1.1866,.3476;2.789,3.0668,-.6729;.0883,2.3315,-2.41;-1.7944,1.1845,-1.9124;-.2537,1.9471,2.0658;1.0501,1.9131,1.7149;-2.0581,-.8592,-.527;-2.5987,.2879,-1.144;-.2691,1.8473,-.1293;-.6192,-1.2164,-.626;1.0489,1.8586,.3868;-.6385,1.8035,-1.5518;-1.076,1.8985,1.0007;-2.9084,-1.6669,.2379;-3.9595,.5751,-1.0291;.1028,-1.484,.5401;.0442,-1.2644,-1.8577;-4.2496,-1.3478,.3318;-4.8074,-.2482,-.2958;2.3197,1.7861,-.3896;-.6322,2.0032,3.4732;1.4631,-1.7663,.4818;1.4012,-1.5511,-1.9189;2.1204,-1.794,-.7507;-2.0244,1.2705,-2.8965;-2.1476,1.9121,1.113;-2.5318,-2.5527,.7334;-4.3516,1.4637,-1.5084;-.3857,-1.4383,1.5047;-.4965,-1.0715,-2.7751;2.2201,1.2557,-1.334;-5.8646,-.036,-.2003;-1.7184,2.0165,3.5349;-.245,1.1245,3.9894;-.2256,2.9067,3.9276;1.9106,-1.5832,-2.8734; 0.2315227 0.1381640 0.1217716 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= 1177 RedAO= T EigKep= 1.22D-06 NBF= 1177 NBsUse= 1168 1.00D-06 EigRej= 9.95D-07 NBFU= 1168 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= 1313 1308 1308 1308 1313 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2153.00772547953 -2153.09504456164 -0.087319082113 -2153.09495977238 0.000084789262 -2153.09560168396 -0.000641911581 -2153.09568759031 -0.000085906355 -2153.09569275663 -0.000005166319 -2153.09569369839 -0.000000941757 -2153.09569373061 -0.000000032224 -2153.09569373484 -0.000000004226 -2153.09569373513 -0.000000000289 -2153.09569373560 -0.000000000465 -2153.09569373556 0.000000000036 -2153.09569374 12 2.145678848035e+03 -1.093314359377e+04 3.704080940535e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827536134 LenY= 2825741874 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.79645 0.80049 0.80509 0.81119 0.81710 0.82130 0.82415 0.82711 0.83109 0.84242 0.84816 0.85264 0.85726 0.86308 0.86774 0.87592 0.87861 0.88427 0.88732 0.89780 0.89860 0.90471 0.91096 0.91677 0.92240 0.92862 0.93211 0.94753 0.95041 0.95502 0.96089 0.96438 0.96868 0.97602 0.98627 0.98991 0.99340 1.00124 1.00613 1.01296 1.01719 1.01799 1.03115 1.03443 1.04001 1.04091 1.04909 1.05230 1.05355 1.06269 1.06940 1.07170 1.07485 1.07861 1.08157 1.08504 1.09148 1.09249 1.10033 1.10831 1.11416 1.12449 1.12724 1.13011 1.13318 1.14032 1.14581 1.14865 1.15238 1.15840 1.16001 1.16504 1.16694 1.17259 1.18068 1.18134 1.18848 1.19448 1.19860 1.20399 1.20778 1.20897 1.21168 1.21351 1.21928 1.22134 1.22237 1.22863 1.23244 1.23330 1.24052 1.24539 1.25250 1.25378 1.25745 1.26408 1.26713 1.26899 1.27373 1.28188 1.28242 1.29042 1.29158 1.29646 1.30276 1.30355 1.30604 1.30894 1.31388 1.31982 1.32324 1.32435 1.32735 1.33644 1.33830 1.34757 1.34957 1.35152 1.35448 1.35686 1.36310 1.36923 1.37214 1.37452 1.37686 1.38735 1.38820 1.39067 1.39210 1.39461 1.39950 1.40650 1.40961 1.41716 1.41880 1.42308 1.42669 1.43163 1.43527 1.44140 1.44944 1.45309 1.45686 1.46018 1.46770 1.47048 1.47826 1.48127 1.48425 1.49280 1.49541 1.50337 1.50678 1.51173 1.51452 1.52191 1.52586 1.53046 1.53916 1.54061 1.54645 1.54896 1.55682 1.55798 1.55910 1.56786 1.57426 1.57801 1.59420 1.59728 1.60366 1.61235 1.61739 1.62156 1.62639 1.63505 1.64291 1.65002 1.65488 1.65881 1.66411 1.67171 1.67593 1.68134 1.68916 1.69702 1.70298 1.71083 1.71509 1.72726 1.73638 1.74250 1.75453 1.75531 1.75900 1.76602 1.77130 1.78109 1.78797 1.79891 1.80773 1.81586 1.82134 1.82345 1.82808 1.83698 1.84764 1.86052 1.86544 1.86913 1.87612 1.88164 1.89449 1.89990 1.90765 1.91188 1.91965 1.92469 1.93064 1.93713 1.95333 1.96791 1.97370 1.98207 1.98762 1.99060 2.00002 2.00817 2.01393 2.01952 2.02899 2.03170 2.04031 2.04551 2.05208 2.05971 2.06139 2.06760 2.07820 2.08645 2.08725 2.09908 2.10226 2.11226 2.12193 2.13016 2.13404 2.13856 2.14496 2.14892 2.15459 2.15899 2.16613 2.16709 2.17565 2.18023 2.19066 2.19195 2.21496 2.22196 2.22580 2.23404 2.25053 2.25400 2.25495 2.27276 2.27898 2.28181 2.29446 2.30142 2.30661 2.32294 2.32428 2.33139 2.33668 2.34048 2.35857 2.36091 2.37341 2.37970 2.39529 2.39680 2.40607 2.40988 2.42105 2.42845 2.44028 2.45110 2.46394 2.46672 2.49671 2.50208 2.50621 2.52309 2.53045 2.54113 2.55768 2.56370 2.57207 2.58462 2.59966 2.60415 2.62795 2.62947 2.63392 2.66150 2.67865 2.68774 2.69193 2.69790 2.70966 2.71311 2.72119 2.72452 2.74689 2.75229 2.75661 2.75992 2.77654 2.78097 2.78408 2.79689 2.79789 2.81147 2.82257 2.83172 2.83817 2.84392 2.85522 2.86051 2.86229 2.87109 2.87549 2.88357 2.88932 2.89822 2.90540 2.91867 2.92617 2.93217 2.93442 2.94316 2.94544 2.94845 2.96800 2.97034 2.97575 2.98069 2.99670 3.00238 3.01651 3.02217 3.02939 3.03354 3.04394 3.05400 3.05673 3.06242 3.06620 3.08318 3.09161 3.09932 3.10997 3.11460 3.14008 3.14779 3.15333 3.16370 3.16698 3.17377 3.18421 3.18918 3.19451 3.20893 3.21148 3.22009 3.22280 3.22657 3.23176 3.24288 3.24996 3.25294 3.26045 3.26497 3.27086 3.27453 3.28358 3.29586 3.30483 3.31184 3.31540 3.32504 3.33608 3.33968 3.34882 3.34982 3.36058 3.36554 3.36689 3.38418 3.39309 3.39456 3.39917 3.40444 3.41413 3.42202 3.42939 3.43814 3.44803 3.45344 3.46248 3.46352 3.47364 3.48058 3.49007 3.49830 3.51070 3.51879 3.52743 3.53888 3.54810 3.55229 3.56501 3.57777 3.58101 3.58195 3.59405 3.60151 3.60892 3.61863 3.63166 3.63617 3.63869 3.64649 3.65645 3.66478 3.66652 3.67557 3.68410 3.69528 3.69985 3.70308 3.71681 3.73078 3.73978 3.74219 3.74959 3.75322 3.75573 3.76940 3.78213 3.79046 3.81315 3.82045 3.83386 3.83772 3.84953 3.85818 3.86514 3.87162 3.88510 3.90636 3.93863 3.94188 3.95442 3.96273 3.97922 3.98906 3.99748 4.01244 4.01697 4.03727 4.05432 4.06045 4.06504 4.08063 4.09445 4.12941 4.13549 4.15718 4.16641 4.17616 4.17677 4.18582 4.20096 4.21405 4.22847 4.23796 4.24544 4.25278 4.26506 4.27723 4.28788 4.29681 4.30215 4.30913 4.31470 4.31930 4.33504 4.34509 4.35087 4.35290 4.36154 4.36628 4.37820 4.39091 4.39597 4.40253 4.41027 4.41861 4.42935 4.43153 4.43713 4.45635 4.45828 4.46756 4.47538 4.48412 4.49213 4.49534 4.50159 4.51165 4.51278 4.52090 4.53234 4.54236 4.56205 4.56665 4.58062 4.58343 4.61851 4.64529 4.65515 4.67609 4.68002 4.68678 4.69335 4.70361 4.70674 4.72145 4.72704 4.73554 4.73915 4.74352 4.75331 4.75754 4.76924 4.78616 4.78979 4.80093 4.80748 4.81369 4.83002 4.86277 4.87900 4.90548 4.91049 4.92720 4.94038 4.94486 4.95027 4.97290 4.97549 4.98469 5.00147 5.02447 5.05231 5.07911 5.09108 5.10978 5.12423 5.14198 5.14524 5.16054 5.17919 5.18069 5.18829 5.20063 5.21826 5.22856 5.25379 5.26578 5.26986 5.28045 5.30623 5.32267 5.36756 5.40533 5.42422 5.43378 5.49997 5.50786 5.51339 5.52178 5.56694 5.58139 5.59959 5.65227 5.68263 5.70522 5.75269 5.76555 5.78664 5.79623 5.83495 5.86041 5.87278 5.91331 5.93829 5.95341 5.95896 5.99977 6.04507 6.09242 6.13600 6.18064 6.21226 6.27741 6.30327 6.35486 6.45319 6.47058 6.51445 6.51924 6.53820 6.54096 6.55940 6.59599 6.62528 6.62786 6.63507 6.64875 6.65485 6.65793 6.67124 6.69830 6.73812 6.74331 6.74586 6.76237 6.79650 6.80268 6.82646 6.85335 6.86529 6.86998 6.88814 6.91575 6.94307 7.00918 7.07718 7.11597 7.13635 7.14968 7.15233 7.17622 7.19491 7.21688 7.22440 7.25071 7.26492 7.27254 7.28408 7.29013 7.29487 7.30081 7.30978 7.31449 7.33207 7.35193 7.35698 7.37541 7.37999 7.38631 7.39651 7.40312 7.40826 7.42456 7.43099 7.45115 7.46054 7.47120 7.47744 7.48875 7.49360 7.49918 7.55012 7.56219 7.57559 7.58693 7.59504 7.60306 7.61537 7.63638 7.64213 7.65616 7.66022 7.68316 7.71569 7.72182 7.73052 7.73811 7.75982 7.77734 7.83324 7.85020 7.86263 7.86678 7.88910 7.90723 7.92451 7.93281 7.94563 7.95078 7.96294 7.96635 7.97829 8.00620 8.04125 8.06042 8.06834 8.10160 8.11497 8.13050 8.19552 8.24274 8.25909 8.26886 8.29231 8.31381 8.32558 8.36188 8.38845 8.40275 8.41214 8.43912 8.50519 8.54534 8.64538 8.69119 8.86512 8.89541 8.91412 9.02246 9.36834 9.38359 10.05588 10.16686 10.19237 10.41241 10.50561 10.51926 10.59554 10.69162 10.79228 10.81427 10.84148 10.98401 11.05916 11.19451 11.41804 11.46713 12.20914 14.44023 14.47481 14.67279 14.82546 15.11610 19.32381 19.33158 19.34744 19.34888 19.35911 19.37946 19.38603 19.40335 19.43681 19.46952 19.47692 19.48209 19.68135 19.73431 19.80441 23.93953 24.14013 24.38649 24.40801 24.71684 24.91611 24.95420 24.96617 25.02402 25.13741 25.25827 25.31869 25.37093 25.40261 25.43076 25.49933 25.76197 25.81136 26.14085 26.36156 26.93454 27.14352 28.09510 28.73134 36.15656 36.16729 36.24598 50.46127 67.00756 67.02834 67.06786 216.08409 216.20175 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -1.039915 -0.646870 -0.566592 -0.469688 -0.488188 -0.924778 -0.978066 -0.462062 -0.852802 0.992843 0.184464 0.731319 1.062753 0.573501 0.901536 -0.370055 -0.534481 -0.075770 -0.455273 -0.394206 0.371619 -0.202903 0.736040 -0.113177 0.580780 -0.872131 1.093971 0.263279 0.248061 0.175729 0.165934 0.164860 0.155782 0.201276 0.174335 0.175950 0.165355 0.159906 0.167665 -0.00000 -12.1973 -1.8544 1.3985 12.4164 -175.2916 -186.5876 -153.6921 -22.5767 -0.6995 17.1013 -3.4345 -14.7305 18.1650 -22.5767 -0.6995 17.1013 -76.5944 -17.3496 48.8971 -38.9786 54.1942 -46.9361 -26.1540 4.1666 46.2092 -1.6874 -6502.4590 -3459.2676 -2047.7018 -265.8998 107.3197 -19.0350 86.8424 -39.8892 137.8399 -1805.9793 -1444.9821 -946.3988 -1.5363 1.9647 -67.5107 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-174 APULGAR 2022-10-18T00:00:00.000 0 Single Point bixafen CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2153.0956937 RMSD=4.668e-09 Dipole=2.4876554,-3.645904,2.0933787 Quadrupole=-11.0030881,8.1667258,2.8363623,4.9054751,-21.298914,-4.7418668 PG=C01 [X(C18H12Cl2F3N3O1)] 0 0.017719381 3.2703481392 1.6229075349 0 0.4279315645 4.2042531233 -1.4501312853 0 3.6193617734 -3.0915905711 2.9626774933 0 -2.5243900658 2.2553927802 -0.974908629 0 -3.4906552893 0.717447699 -2.2217572004 0 -1.0940640918 -1.4516577633 -2.8569024895 0 0.4946308878 -2.4088321142 -1.565602511 0 -2.2188238083 -0.9343008847 1.4749644529 0 -2.6306908376 0.145802675 0.7765477721 0 1.8089006081 -1.4116707958 0.2901852474 0 1.3124948177 -2.536202494 -0.4010178884 0 -1.3490953646 -1.1985194001 -0.5256331661 0 1.5165756407 -0.018651257 -0.1363150353 0 -2.1128991563 -0.0101272751 -0.4377298947 0 -0.6470587622 -1.6866454871 -1.7218418557 0 -1.4436039083 -1.7569138115 0.7431878048 0 2.5743125085 -1.6236072986 1.4432939243 0 1.6232559807 -3.8250876853 0.0342750948 0 1.0108100532 0.8919141211 0.7952731446 0 1.70677785 0.4017079699 -1.4579051619 0 2.8577219551 -2.914847247 1.8456663008 0 2.4117765351 -4.03149571 1.1612685467 0 -2.3273650771 1.0028915709 -1.5104466293 0 -2.601588707 -1.0918628505 2.8734457208 0 0.6760245506 2.1856655323 0.4112564188 0 1.3780398806 1.6945985064 -1.8425666326 0 0.8524203672 2.5905842011 -0.9142546067 0 0.8728612552 -2.7834683687 -2.4289281797 0 -1.0305956754 -2.6615745418 1.157879583 0 2.9686484744 -0.7874090578 2.0067007358 0 1.2276304143 -4.6736263841 -0.5102700352 0 0.8416741578 0.5850367791 1.8191552386 0 2.1074391573 -0.2824233358 -2.1944898529 0 -1.509271208 1.0560087272 -2.2252732003 0 2.6601356626 -5.0264328342 1.507893401 0 -2.1639578275 -2.0158904407 3.2457318865 0 -2.2250961885 -0.2475001087 3.4510992033 0 -3.6875493662 -1.1390672749 2.9543465597 0 1.5232559094 2.0138202259 -2.8665515932