Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Teflubenzuron CONF1 octanol EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 95 95 580 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C14H6Cl2F4N2O2)] C1[X(C14H6Cl2F4N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 375.0616127999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3233,-2.6666,-.6055;4.7973,2.5394,.5424;1.4841,-2.0892,-.5075;5.7122,-.1579,-.0376;-4.1044,1.5602,-1.6817;-4.1981,-1.7427,1.6182;-2.0484,-1.2249,-.3157;-.2273,2.3486,.6534;.2137,.2007,.0123;-1.9656,.9708,.2805;1.6047,.1994,.0138;-4.0991,-.0886,-.0266;2.2323,-1.0157,-.2577;2.4163,1.3044,.2591;3.6055,-1.1504,-.2767;3.796,1.1752,.2384;-2.6111,-.1834,-.0434;-.5919,1.238,.332;4.3924,-.0405,-.0236;-4.8021,.7642,-.866;-4.8488,-.9232,.7917;-6.1799,.8008,-.9041;-6.2268,-.9128,.7996;-6.8838,-.0448,-.0601;1.9859,2.2699,.4662;-.2565,-.6723,-.216;-2.53,1.7668,.5522;-6.6897,1.4725,-1.5815;-6.7732,-1.5699,1.4627;-7.965,-.0289,-.0734; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461303/Gau-1438455.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461303/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Teflubenzuron CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 16 20 21 22 22 23 23 24 15 16 13 19 20 21 17 18 11 18 26 17 18 27 13 14 17 20 21 15 16 25 19 19 22 23 24 28 24 29 30 1.7095 1.7193 1.3322 1.3251 1.3364 1.3335 1.2147 1.2124 1.3911 1.3518 1.0175 1.3615 1.4004 1.0129 1.3943 1.3928 1.4911 1.3878 1.3886 1.3799 1.3859 1.0771 1.384 1.3792 1.3788 1.378 1.3867 1.0816 1.3872 1.0817 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 18 17 17 18 9 9 13 17 17 20 3 3 11 11 11 16 1 1 13 2 2 14 7 7 10 8 8 9 4 4 15 5 5 12 6 6 12 20 20 24 21 21 24 22 22 23 9 9 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 24 24 24 18 26 26 18 27 27 13 14 14 20 21 21 11 15 15 16 25 25 13 19 19 14 19 19 10 12 12 9 10 10 15 16 16 12 22 22 12 23 23 24 28 28 24 29 29 23 30 30 126.612 117.4847 115.8576 129.4609 117.7641 112.7544 116.7883 125.6021 117.6094 122.533 120.4764 116.887 119.0766 118.5323 122.3911 120.2305 120.809 118.9605 120.4732 120.5131 119.0137 120.2105 118.7579 121.0315 124.0938 121.2871 114.6154 125.9065 118.6585 115.4349 119.5589 120.72 119.721 118.0785 119.2774 122.6337 118.1088 119.2789 122.5969 118.3078 120.3175 121.3742 118.3443 120.2675 121.3881 121.2237 119.4127 119.3636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 26 26 11 11 26 26 18 18 27 27 17 17 27 27 9 9 14 14 9 9 13 13 20 20 21 21 17 17 21 21 17 17 20 20 3 3 11 11 11 11 25 25 1 1 13 13 2 2 14 14 5 5 12 12 6 6 12 12 20 20 28 28 21 21 29 29 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 11 11 18 18 18 18 17 17 17 17 18 18 18 18 13 13 13 13 14 14 14 14 17 17 17 17 20 20 20 20 21 21 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 13 14 13 14 8 10 8 10 7 12 7 12 8 9 8 9 3 15 3 15 16 25 16 25 7 10 7 10 5 22 5 22 6 23 6 23 1 19 1 19 2 19 2 19 4 16 4 16 4 15 4 15 24 28 24 28 24 29 24 29 23 30 23 30 22 30 22 30 175.4395 -4.7259 -1.9857 177.8489 1.2668 -178.5734 178.7285 -1.1117 2.2876 -178.4065 -175.9272 3.3787 -179.7529 0.0995 -1.4659 178.3866 0.4005 -179.5523 -179.4477 0.5995 179.7148 -0.3404 -0.4518 179.493 -118.7571 61.9155 57.4252 -121.9022 -2.4677 176.3521 -178.7789 0.0409 4.301 -177.143 -179.3074 -0.7513 -0.3514 179.7578 179.6016 -0.2891 -179.9551 0.0088 0.0991 -179.937 0.0282 179.9328 179.9189 -0.1765 0.1829 -179.7205 -179.7815 0.3151 179.2613 -0.4765 0.4551 -179.2827 179.466 -0.5986 0.9261 -179.1385 -0.2754 179.8452 179.4595 -0.4199 -0.3902 179.4892 179.6752 -0.4454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 604 A 580 A 946 604 2259.4261299088 30 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= 580 RedAO= T EigKep= 1.39D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 8.15D-07 NBFU= 578 Berny optimization. local minimum Step number 14 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00740 0.00853 0.01757 0.01836 0.01858 0.02024 0.02080 0.02189 0.02217 0.02229 0.02258 0.02262 0.02275 0.02287 0.02296 0.02310 0.02312 0.02326 0.02327 0.02330 0.02330 0.02341 0.02368 0.02580 0.04131 0.05227 0.05700 0.15760 0.15938 0.15995 0.16001 0.16028 0.16071 0.21655 0.22198 0.23159 0.23249 0.23555 0.23708 0.24436 0.24865 0.24954 0.24992 0.25000 0.25000 0.25002 0.25030 0.25083 0.25219 0.25762 0.29393 0.30999 0.34010 0.35237 0.35786 0.35800 0.35865 0.36053 0.39088 0.41993 0.43060 0.43902 0.44155 0.44779 0.45060 0.46332 0.46637 0.47418 0.47930 0.48248 0.48537 0.48683 0.49178 0.50023 0.51078 0.52939 0.55155 0.57574 0.58437 0.59010 0.59920 0.69303 0.96384 0.99247 -4.06288653e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 3.28144 3.30442 2.54749 2.53565 2.56409 2.55316 2.31548 2.30993 2.64417 2.56998 1.92945 2.59718 2.66750 1.91554 2.64560 2.64149 2.82506 2.64016 2.64333 2.62094 2.62715 2.03673 2.63304 2.62302 2.61191 2.61237 2.63232 2.04548 2.63343 2.04560 2.04688 2.21710 2.05085 2.01513 2.26251 2.06416 1.95626 2.03446 2.18954 2.05917 2.15378 2.10633 2.02179 2.06639 2.08037 2.13642 2.09502 2.09689 2.09127 2.10636 2.10658 2.07025 2.09109 2.08022 2.11188 2.15161 2.11989 2.01165 2.20060 2.07210 2.01048 2.08336 2.10620 2.09363 2.06390 2.06585 2.15323 2.06873 2.06657 2.14755 2.06504 2.08700 2.13114 2.06940 2.08500 2.12878 2.10927 2.08694 2.08697 3.08281 -0.06518 -0.04224 3.09295 -0.00681 3.13657 3.11854 -0.02128 0.06482 -3.08447 -3.10303 0.03087 3.12095 -0.02228 0.00431 -3.13892 -0.00444 3.13571 -3.14013 0.00002 -3.13636 0.00559 -0.00124 3.14070 -2.29679 0.85235 0.78816 -2.34588 -0.03769 3.08205 -3.12516 -0.00542 0.07416 -3.09594 -3.11997 -0.00688 -0.00072 3.14109 -3.14086 0.00095 -3.14102 0.00151 0.00023 -3.14043 -0.00103 3.14111 3.14035 -0.00070 0.00097 -3.14118 -3.14155 -0.00052 3.13050 -0.00645 0.01079 -3.12616 3.12627 -0.01407 0.01315 -3.12719 -0.00411 3.13736 3.13271 -0.00901 -0.00734 3.13438 3.13297 -0.00850 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 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 -0.00008 -0.00004 -0.00004 -0.00008 -0.00002 0.00006 -0.00000 0.00000 -0.00001 0.00004 -0.00000 -0.00004 0.00008 0.00002 0.00003 0.00000 0.00011 -0.00001 -0.00005 0.00008 0.00003 0.00001 0.00008 0.00008 0.00003 0.00003 0.00004 0.00001 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00005 0.00001 -0.00002 0.00003 0.00003 -0.00004 0.00000 -0.00013 0.00005 0.00008 0.00000 -0.00001 0.00001 0.00004 0.00002 -0.00006 0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00008 0.00001 -0.00009 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00006 0.00011 -0.00005 -0.00005 0.00007 -0.00003 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00023 -0.00035 0.00051 0.00038 0.00032 0.00034 -0.00040 -0.00039 -0.00056 -0.00028 0.00034 0.00062 0.00109 0.00107 0.00023 0.00022 -0.00007 -0.00010 0.00005 0.00001 0.00008 0.00006 -0.00005 -0.00007 0.00211 0.00184 0.00206 0.00178 0.00008 0.00004 0.00013 0.00009 -0.00003 -0.00005 -0.00008 -0.00011 0.00000 -0.00000 0.00004 0.00003 0.00001 0.00004 0.00003 0.00006 -0.00005 -0.00005 -0.00004 -0.00004 0.00004 0.00004 0.00000 0.00000 -0.00006 -0.00005 -0.00002 -0.00000 0.00002 0.00002 0.00005 0.00004 -0.00005 -0.00001 -0.00006 -0.00002 0.00003 -0.00001 0.00004 0.00000 0.00006 0.00003 0.00003 0.00007 0.00002 -0.00004 -0.00001 -0.00000 -0.00001 -0.00004 -0.00000 0.00002 -0.00008 -0.00002 -0.00002 0.00001 -0.00011 0.00001 0.00005 -0.00006 -0.00002 -0.00001 -0.00006 -0.00007 -0.00003 -0.00003 -0.00004 -0.00001 -0.00003 -0.00001 -0.00000 0.00004 0.00001 -0.00003 -0.00002 0.00004 -0.00005 -0.00003 0.00004 -0.00001 0.00014 -0.00004 -0.00009 -0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00005 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00007 -0.00002 0.00008 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00002 0.00004 -0.00010 0.00006 0.00005 -0.00008 0.00004 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00045 0.00059 -0.00050 -0.00035 -0.00040 -0.00034 0.00053 0.00058 0.00061 0.00033 -0.00045 -0.00074 -0.00122 -0.00128 -0.00021 -0.00026 0.00009 0.00013 -0.00004 -0.00000 -0.00011 -0.00009 0.00004 0.00005 -0.00212 -0.00184 -0.00206 -0.00178 -0.00005 -0.00002 -0.00011 -0.00008 0.00003 0.00003 0.00009 0.00009 -0.00001 0.00000 -0.00005 -0.00004 -0.00001 -0.00004 -0.00003 -0.00005 0.00005 0.00005 0.00004 0.00004 -0.00003 -0.00003 0.00000 -0.00000 0.00006 0.00005 0.00003 0.00002 -0.00004 -0.00003 -0.00004 -0.00003 0.00003 0.00000 0.00004 0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00022 0.00024 0.00001 0.00003 -0.00008 -0.00000 0.00012 0.00020 0.00005 0.00005 -0.00012 -0.00012 -0.00014 -0.00020 0.00002 -0.00004 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00004 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 3.28142 3.30441 2.54748 2.53563 2.56410 2.55317 2.31547 2.30993 2.64415 2.56998 1.92945 2.59717 2.66751 1.91555 2.64561 2.64151 2.82506 2.64017 2.64334 2.62095 2.62716 2.03673 2.63305 2.62303 2.61191 2.61237 2.63232 2.04548 2.63345 2.04560 2.04688 2.21711 2.05082 2.01515 2.26251 2.06418 1.95624 2.03446 2.18954 2.05917 2.15379 2.10634 2.02177 2.06638 2.08037 2.13643 2.09502 2.09690 2.09126 2.10636 2.10658 2.07025 2.09108 2.08022 2.11188 2.15162 2.11989 2.01164 2.20059 2.07211 2.01049 2.08336 2.10620 2.09362 2.06388 2.06586 2.15325 2.06872 2.06656 2.14756 2.06503 2.08700 2.13114 2.06940 2.08501 2.12878 2.10926 2.08695 2.08697 3.08302 -0.06495 -0.04223 3.09298 -0.00688 3.13656 3.11866 -0.02108 0.06487 -3.08443 -3.10315 0.03074 3.12081 -0.02249 0.00434 -3.13896 -0.00442 3.13574 -3.14012 0.00003 -3.13639 0.00555 -0.00126 3.14068 -2.29679 0.85235 0.78816 -2.34588 -0.03766 3.08206 -3.12513 -0.00542 0.07416 -3.09596 -3.11997 -0.00690 -0.00072 3.14109 -3.14086 0.00094 -3.14102 0.00152 0.00023 -3.14042 -0.00104 3.14111 3.14034 -0.00070 0.00098 -3.14117 -3.14155 -0.00052 3.13049 -0.00645 0.01080 -3.12615 3.12626 -0.01407 0.01316 -3.12717 -0.00413 3.13735 3.13269 -0.00902 -0.00733 3.13437 3.13297 -0.00851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000479 0.000071 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.410902e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 16 20 21 22 22 23 23 24 15 16 13 19 20 21 17 18 11 18 26 17 18 27 13 14 17 20 21 15 16 25 19 19 22 23 24 28 24 29 30 1.7365 1.7486 1.3481 1.3418 1.3569 1.3511 1.2253 1.2224 1.3992 1.36 1.021 1.3744 1.4116 1.0137 1.4 1.3978 1.495 1.3971 1.3988 1.3869 1.3902 1.0778 1.3933 1.388 1.3822 1.3824 1.393 1.0824 1.3936 1.0825 1.0832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 18 17 17 18 9 9 13 17 17 20 3 3 11 11 11 16 1 1 13 2 2 14 7 7 10 8 8 9 4 4 15 5 5 12 6 6 12 20 20 24 21 21 24 22 22 23 9 9 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 24 24 24 18 26 26 18 27 27 13 14 14 20 21 21 11 15 15 16 25 25 13 19 19 14 19 19 10 12 12 9 10 10 15 16 16 12 22 22 12 23 23 24 28 28 24 29 29 23 30 30 127.0305 117.5048 115.4585 129.6325 118.2677 112.0853 116.5657 125.4514 117.9819 123.4027 120.684 115.84 118.3952 119.1966 122.4081 120.0358 120.143 119.8211 120.6856 120.6979 118.6165 119.8105 119.1877 121.0017 123.2783 121.461 115.2593 126.0849 118.7228 115.1923 119.3677 120.6764 119.9559 118.253 118.3645 123.3711 118.5293 118.4058 123.0454 118.3178 119.5761 122.1055 118.568 119.4617 121.9702 120.8524 119.573 119.5745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 26 26 11 11 26 26 18 18 27 27 17 17 27 27 9 9 14 14 9 9 13 13 20 20 21 21 17 17 21 21 17 17 20 20 3 3 11 11 11 11 25 25 1 1 13 13 2 2 14 14 5 5 12 12 6 6 12 12 20 20 28 28 21 21 29 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 11 11 11 11 18 18 18 18 17 17 17 17 18 18 18 18 13 13 13 13 14 14 14 14 17 17 17 17 20 20 20 20 21 21 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 13 14 13 14 8 10 8 10 7 12 7 12 8 9 8 9 3 15 3 15 16 25 16 25 7 10 7 10 5 22 5 22 6 23 6 23 1 19 1 19 2 19 2 19 4 16 4 16 4 15 4 15 24 28 24 28 24 29 24 29 23 30 23 30 22 30 22 176.6319 -3.7348 -2.4203 177.213 -0.3899 179.7119 178.679 -1.2192 3.714 -176.7272 -177.7904 1.7685 178.8172 -1.2767 0.2471 -179.8468 -0.2545 179.6629 -179.9163 0.0011 -179.6999 0.32 -0.0713 179.9486 -131.5961 48.8362 45.1584 -134.4093 -2.1593 176.5883 -179.0583 -0.3106 4.2489 -177.3842 -178.7613 -0.3944 -0.041 179.9712 -179.9578 0.0544 -179.9669 0.0866 0.0132 -179.9332 -0.0592 179.9723 179.9285 -0.04 0.0555 -179.9765 -179.9977 -0.0296 179.3644 -0.3694 0.6181 -179.1157 179.1223 -0.806 0.7535 -179.1748 -0.2355 179.7573 179.4912 -0.516 -0.4206 179.5866 179.5058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0312672292 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3233,-2.6666,-.6055;4.7974,2.5394,.5424;1.4841,-2.0892,-.5075;5.7122,-.1579,-.0376;-4.1044,1.5602,-1.6817;-4.1981,-1.7427,1.6182;-2.0484,-1.2249,-.3157;-.2273,2.3486,.6534;.2137,.2007,.0123;-1.9656,.9708,.2805;1.6047,.1994,.0138;-4.0991,-.0886,-.0266;2.2323,-1.0157,-.2577;2.4163,1.3044,.2591;3.6055,-1.1504,-.2767;3.796,1.1752,.2384;-2.6111,-.1834,-.0434;-.5919,1.238,.332;4.3924,-.0405,-.0236;-4.8021,.7642,-.866;-4.8488,-.9232,.7917;-6.1799,.8009,-.9041;-6.2268,-.9128,.7996;-6.8838,-.0448,-.0601;1.9859,2.2699,.4662;-.2565,-.6723,-.216;-2.53,1.7668,.5522;-6.6897,1.4725,-1.5815;-6.7732,-1.5699,1.4627;-7.965,-.0289,-.0734; 0.000000 5.352087 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5.272435 3.662432 5.987283 2.430924 7.781445 1.379902 2.779833 0.000000 3.968592 1.719335 4.069149 2.350579 8.139476 8.621108 6.342307 4.211429 3.719437 5.765443 2.409235 8.000027 2.737021 1.385926 2.389588 0.000000 7.387106 7.914690 4.540742 8.323389 2.820238 2.776830 1.214725 3.546741 2.851317 1.361506 4.233588 1.491091 4.919103 5.251663 6.295708 6.555666 0.000000 6.347026 5.548188 4.010602 6.467420 4.061544 4.852092 2.933705 1.212356 1.351768 1.400397 2.450570 3.766779 3.661029 3.009841 4.867582 4.389405 2.497671 0.000000 2.690724 2.672081 3.590279 1.325084 8.803809 8.910078 6.555345 5.244787 4.185871 6.445166 2.798244 8.491671 2.381586 2.407018 1.383952 1.379198 7.005041 5.157977 0.000000 9.752558 9.863327 6.912793 10.587170 1.336373 3.580561 3.441229 5.074293 5.123186 3.066397 6.491600 1.387777 7.281575 7.325520 8.642967 8.678531 2.524868 4.402908 9.268065 0.000000 9.440346 10.251863 6.569092 10.621153 3.583154 1.333487 3.026493 5.664173 5.243978 3.487321 6.596496 1.388637 7.159057 7.617607 8.524582 8.913075 2.500399 4.796159 9.319042 2.365851 0.000000 11.064858 11.207828 8.200405 11.962154 2.342902 4.093804 4.638873 6.344708 6.486738 4.380889 7.861617 2.427090 8.630373 8.689147 9.997761 10.048125 3.800752 5.739746 10.642258 1.378803 2.760392 0.000000 10.786822 11.554909 7.908852 11.992112 4.096002 2.339776 4.335928 6.830277 6.583251 4.687748 7.949048 2.426744 8.525542 8.939310 9.893875 10.253376 3.783622 6.049480 10.686742 2.759730 1.378034 2.416889 0.000000 11.522671 11.978761 8.625632 12.596563 3.595932 3.593455 4.983891 7.109641 7.102086 5.033472 8.492380 2.785253 9.169814 9.402879 10.549639 10.753437 4.274967 6.433274 11.276302 2.374283 2.374527 1.386657 1.387183 0.000000 5.566064 2.825364 4.494637 4.475875 6.496829 7.461179 5.394491 2.222481 2.761996 4.163751 2.153348 6.544658 3.373378 1.077147 3.856602 2.127611 5.235544 2.779943 3.371784 7.079519 7.550847 8.409316 8.814144 9.181864 0.000000 5.010329 6.035843 2.263181 5.993455 4.683897 4.477302 1.877860 3.143721 1.017460 2.422342 2.068024 3.891355 2.512684 3.358096 3.891895 4.476879 2.411092 2.015489 4.695569 4.811362 4.708310 6.142572 6.060878 6.658833 3.761680 0.000000 8.244040 7.368018 5.666125 8.484526 2.740722 4.029285 3.152056 2.377282 3.205029 1.012905 4.454545 2.497877 5.574772 4.976531 6.844115 6.361406 2.040714 2.020981 7.177619 2.859907 3.559534 4.046668 4.572477 4.755220 4.544692 3.421797 0.000000 11.805594 11.730383 8.980532 12.603564 2.588761 5.175311 5.515399 6.893875 7.198203 5.102499 8.541863 3.400850 9.356602 9.291669 10.703880 10.646640 4.662879 6.395277 11.292914 2.139307 3.841906 1.081622 3.402010 2.157414 8.949611 6.917487 4.684269 0.000000 11.340757 12.312999 8.504905 12.654210 5.177555 2.585563 5.060161 7.671912 7.352159 5.564619 8.684400 3.400439 9.185060 9.703417 10.531762 10.988269 4.638245 6.882585 11.367427 3.841301 2.138119 3.402061 1.081655 2.158060 9.615497 6.789045 5.474158 4.304691 0.000000 12.579470 13.032750 9.680784 13.677843 4.473926 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5.388821 7.551036 12.419486 3.366496 3.369415 2.145431 2.145978 1.083163 10.291516 7.776400 5.821256 2.502965 2.501432 0.000000 C14H6Cl2F4N2O2 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 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4124,2.7748,.4627;4.9408,-2.5626,-.3535;1.5369,2.147,.2989;5.8365,.2109,.0959;-4.0036,-1.8313,1.3864;-4.199,2.011,-1.3569;-1.9561,1.2482,.1853;-.1239,-2.3974,-.5813;.3122,-.1915,-.0856;-1.8782,-.989,-.2915;1.7111,-.1798,-.0585;-4.026,.0931,.0138;2.323,1.0623,.1479;2.5344,-1.299,-.2122;3.7007,1.2122,.2034;3.9165,-1.1587,-.1596;-2.5343,.1868,-.016;-.4933,-1.259,-.3326;4.5017,.083,.0464;-4.7209,-.889,.7241;-4.8145,1.0506,-.6329;-6.0998,-.9349,.807;-6.1963,1.0411,-.5928;-6.8349,.0409,.1377;2.1002,-2.2724,-.372;-.1701,.6924,.0834;-2.4335,-1.816,-.4793;-6.5745,-1.716,1.3868;-6.7496,1.8034,-1.1261;-7.9168,.0219,.1857; 0.4471145 0.0799914 0.0701593 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= 580 580 580 580 580 MxSgAt= 30 MxSgA2= 30. 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= 580 RedAO= T EigKep= 1.46D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 8.64D-07 NBFU= 578 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= 579 579 579 579 579 MxSgAt= 30 MxSgA2= 30. 1 -3.52481334e+00 -4.14358212e-01 -4.11787359e-02 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 17 17 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.006312040 -0.013095942 -0.002960752 0.007776342 0.012505125 0.002755875 -0.009576812 -0.009561814 -0.001928241 0.014236385 -0.001549016 -0.000207535 0.007469427 0.009397948 -0.009101473 0.006760165 -0.009666682 0.009600584 0.007927980 -0.013784808 -0.003885711 0.004947380 0.015974697 0.004711301 -0.000121408 -0.004115279 -0.001602863 -0.003360084 0.003795984 0.001138007 0.002207974 0.000922680 0.000049337 0.002124509 -0.000400296 -0.000512733 0.002862614 0.005005201 0.001165051 -0.001103770 0.004841925 0.000939365 -0.001705289 0.002784790 0.000541593 -0.005131640 -0.002928959 -0.000574674 -0.008850752 0.004646759 0.002051727 -0.001391693 -0.004974627 -0.001429411 -0.006350245 0.000741024 -0.000017894 -0.005847803 -0.004605117 0.005089325 -0.005429183 0.004769372 -0.004591183 -0.002983312 0.003218222 -0.003058495 -0.003089716 -0.002997767 0.002820935 -0.005141720 0.000105552 -0.000085843 -0.001238671 -0.000374010 0.000052834 -0.001249788 -0.002085651 -0.000414602 -0.000195712 0.001296290 -0.000488410 0.000849854 0.000849842 -0.000925610 0.000741196 -0.000834099 0.000884505 -0.001448267 0.000118656 -0.000015011 0.015974697 0.005221993 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2117.28009207819 -2117.28013023419 -0.000038155998 -2117.28013019346 0.000000040728 -2117.28013067754 -0.000000484078 -2117.28013069470 -0.000000017159 -2117.28013070032 -0.000000005622 -2117.28013070060 -0.000000000282 -2117.28013070046 0.000000000139 -2117.28013070048 -0.000000000023 -2117.28013070049 -0.000000000012 -2117.28013070 10 2.110893565089e+03 -9.486025380751e+03 3.013863183883e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323880224 LenY= 11323514804 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) PT33062.900S 2024-08-22T19:34:11.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl F F F F O O N N C C C C C C C C C C C C C C H H H H H H 0.324339 0.333099 -0.170103 -0.144276 -0.161201 -0.163767 -0.362795 -0.429499 -0.343695 -0.203756 -0.438450 1.886222 -1.005339 0.119362 1.361691 1.208835 -0.316575 0.544033 -1.841369 -1.116054 -0.808302 0.282700 0.284331 -0.368221 0.214896 0.384445 0.394147 0.175777 0.175676 0.183848 -0.00000 -101.58282 -101.57417 -24.72502 -24.72234 -24.71550 -24.71141 -19.13942 -19.12395 -14.38330 -14.37768 -10.34156 -10.32891 -10.29727 -10.29641 -10.29237 -10.29126 -10.27123 -10.26414 -10.26181 -10.22385 -10.20938 -10.20686 -10.19801 -10.19733 -9.49706 -9.48857 -7.26222 -7.25349 -7.25169 -7.25117 -7.24328 -7.24285 -1.26589 -1.26414 -1.25488 -1.25186 -1.10233 -1.07973 -0.98051 -0.95689 -0.92946 -0.90051 -0.89708 -0.85213 -0.80378 -0.78111 -0.77823 -0.76421 -0.71177 -0.68211 -0.65606 -0.65388 -0.64465 -0.61432 -0.60070 -0.59415 -0.58870 -0.56248 -0.55297 -0.54851 -0.53677 -0.51831 -0.51610 -0.51367 -0.50156 -0.49930 -0.49215 -0.48800 -0.48522 -0.48355 -0.47637 -0.46781 -0.46213 -0.46112 -0.44679 -0.43605 -0.42160 -0.41359 -0.41205 -0.40787 -0.40255 -0.39076 -0.38504 -0.37979 -0.36932 -0.34519 -0.33580 -0.32126 -0.31871 -0.31308 -0.30547 -0.28433 -0.27228 -0.26959 -0.24973 -0.07554 -0.04660 -0.03837 -0.03527 -0.02907 -0.00895 -0.00294 0.00810 0.01036 0.01498 0.02343 0.02886 0.03033 0.03695 0.04216 0.04426 0.04975 0.05127 0.05494 0.05583 0.05987 0.06608 0.07201 0.07302 0.07775 0.07984 0.08706 0.09065 0.09160 0.09765 0.10320 0.10498 0.10739 0.10773 0.11275 0.11559 0.11884 0.12270 0.12702 0.13028 0.13296 0.13828 0.14093 0.14548 0.14914 0.15073 0.15537 0.16054 0.16095 0.16342 0.16641 0.17059 0.17399 0.17531 0.17714 0.17981 0.18143 0.18433 0.18967 0.19405 0.19620 0.19744 0.20230 0.20655 0.20849 0.21462 0.21669 0.21997 0.22207 0.22615 0.22917 0.23153 0.23579 0.23881 0.24238 0.24676 0.24682 0.25097 0.25611 0.25901 0.26133 0.26233 0.26865 0.27403 0.27621 0.27975 0.28690 0.28940 0.29464 0.29702 0.30094 0.30740 0.30928 0.31685 0.31884 0.32319 0.32724 0.33172 0.34033 0.34160 0.34480 0.35101 0.35135 0.35417 0.35751 0.35908 0.36395 0.37133 0.37253 0.37499 0.37885 0.38302 0.38640 0.38941 0.39497 0.40082 0.41512 0.41936 0.42155 0.42687 0.42973 0.43754 0.44338 0.45127 0.45444 0.46104 0.46405 0.46953 0.47389 0.48314 0.49957 0.50636 0.50858 0.51808 0.51985 0.52199 0.52513 0.52883 0.53243 0.54141 0.54986 0.56854 0.57783 0.58109 0.58354 0.59174 0.59303 0.60337 0.60761 0.61302 0.62180 0.62440 0.62706 0.62906 0.64208 0.65412 0.65786 0.66229 0.67319 0.68157 0.68720 0.69479 0.69603 0.70373 0.70992 0.71436 0.71683 0.73114 0.73958 0.75159 0.75461 0.75868 0.78859 0.80373 0.81181 0.81807 0.83164 0.83271 0.83580 0.83667 0.84022 0.84241 0.84533 0.84827 0.84934 0.85209 0.85844 0.86741 0.88214 0.88586 0.89883 0.90170 0.90663 0.91964 0.92424 0.93270 0.94055 0.95269 0.95427 0.96271 0.96401 0.97772 0.99942 1.00317 1.00667 1.01166 1.02208 1.02797 1.02976 1.04141 1.05710 1.05984 1.06999 1.08784 1.09376 1.11656 1.12837 1.14798 1.15637 1.16436 1.16689 1.17466 1.18098 1.18666 1.18905 1.19827 1.21787 1.22035 1.22496 1.23204 1.23952 1.25251 1.26166 1.28168 1.28628 1.28805 1.29108 1.31361 1.32491 1.36645 1.37804 1.40551 1.42214 1.42622 1.42788 1.42965 1.43149 1.43717 1.45269 1.46352 1.47161 1.47291 1.49000 1.50098 1.51575 1.52933 1.53557 1.54059 1.54881 1.55170 1.55373 1.56302 1.56769 1.57790 1.59121 1.60298 1.62136 1.62674 1.63808 1.64252 1.64852 1.65847 1.67483 1.69525 1.73024 1.73290 1.74071 1.74943 1.75017 1.77415 1.78161 1.80177 1.81199 1.82166 1.84552 1.84848 1.85112 1.86849 1.87334 1.87679 1.88817 1.89793 1.92346 1.93655 1.95038 1.95741 1.96760 1.98894 1.99005 1.99549 2.00941 2.02154 2.03507 2.04424 2.05495 2.07458 2.09802 2.13301 2.13873 2.15452 2.16534 2.20263 2.21322 2.22946 2.23782 2.25213 2.26522 2.26987 2.27943 2.28429 2.28549 2.30541 2.31802 2.32647 2.35304 2.36433 2.40109 2.41266 2.42064 2.43744 2.44297 2.44706 2.47510 2.53062 2.55272 2.57248 2.60165 2.61779 2.62791 2.64611 2.68105 2.68933 2.69304 2.70507 2.71906 2.72584 2.73246 2.74622 2.74929 2.75548 2.76061 2.76375 2.77623 2.78851 2.80287 2.83601 2.85192 2.86344 2.86541 2.88566 2.90088 2.91664 2.93043 2.94300 2.95406 2.97422 3.02201 3.04837 3.06551 3.07157 3.09945 3.12248 3.13077 3.14179 3.15191 3.17262 3.17968 3.21516 3.24517 3.26982 3.31261 3.33023 3.33411 3.33892 3.36080 3.37558 3.39206 3.45474 3.51999 3.53601 3.56989 3.60939 3.61665 3.64161 3.67163 3.70321 3.75572 3.75926 3.77409 3.77496 3.77992 3.78146 3.81168 3.85098 3.85883 3.87520 3.88594 3.90168 3.95651 3.95829 3.96297 3.96536 3.97904 3.98841 4.00844 4.02486 4.06698 4.08649 4.09562 4.10394 4.11391 4.11986 4.28215 4.68127 4.79642 4.80968 4.82911 4.84294 4.86234 4.86397 4.88623 4.96551 5.04825 5.06955 5.17939 5.26830 5.33615 5.75209 5.83758 6.30325 6.30873 6.32085 6.33693 6.43459 6.46600 6.46695 6.47750 6.69548 6.70669 6.76860 6.77620 9.76665 9.78693 23.39826 23.50461 23.82005 23.83031 23.84344 23.84735 23.88678 23.94293 23.97343 23.99874 24.02904 24.06801 24.10155 24.16617 25.81247 25.83380 26.10790 26.21197 26.60878 26.72669 35.58872 35.64964 50.00062 50.02387 66.78048 66.78345 66.78570 66.79366 215.75863 215.78221 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 Cl Cl F F F F O O N N C C C C C C C C C C C C C C H H H H H H 0.350227 0.354815 -0.177110 -0.154404 -0.169129 -0.171641 -0.375543 -0.430919 -0.344442 -0.233761 -0.509449 2.191484 -1.045223 0.104159 1.395591 1.192304 -0.237984 0.537693 -1.769465 -1.241318 -1.022059 0.296904 0.307002 -0.388889 0.216955 0.389942 0.387979 0.179146 0.179137 0.187999 -0.00000 -3.75192545e+00 -4.22132774e-01 1.74125143e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.5364 -1.0730 0.0443 9.5967 -109.5687 -162.1439 -148.9452 7.7655 0.1826 -1.9746 30.6505 -21.9246 -8.7259 7.7655 0.1826 -1.9746 -533.6923 24.4810 2.8974 2.8964 -9.3838 5.3229 10.2811 6.1193 4.6060 5.2620 -12173.3812 -2361.5955 -399.2357 63.1859 -58.2672 56.2374 -23.2695 10.2098 -19.9088 -2754.5756 -2515.9102 -463.2914 -90.0859 6.2408 20.1300 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2117.2801307 5.124E-9 7.503E-6 22.8409395,-16.4187485,-6.422191,-5.5959802,-0.1305299,-1.2046052 C01 [X(C14H6Cl2F4N2O2)] -3.7539601 0.4038975 -0.0096959 -0.000004604 0.000006885 0.000014684 -0.000002286 -0.000000236 -0.000009349 0.000004537 0.000005076 0.000010433 -0.000010148 -0.000000361 0.000003640 0.000005591 -0.000004930 -0.000008509 0.000005142 -0.000003960 0.000016619 -0.000004513 0.000005477 0.000004687 0.000001442 0.000003211 -0.000007913 0.000005144 -0.000002368 0.000012819 -0.000014605 -0.000010062 0.000003257 -0.000017482 -0.000002884 -0.000002252 0.000009260 0.000001221 -0.000001054 -0.000010157 -0.000008673 0.000002844 -0.000000411 0.000005107 -0.000000915 0.000009682 -0.000021869 0.000003957 0.000002566 0.000008674 -0.000001245 0.000013355 -0.000002553 0.000001344 0.000003695 0.000008204 -0.000017751 0.000018988 -0.000000349 0.000000712 -0.000008816 -0.000004690 -0.000001246 -0.000008280 0.000013918 -0.000005958 0.000003164 0.000000933 -0.000006957 0.000003150 -0.000004933 0.000009461 -0.000008286 0.000002431 -0.000001862 0.000001571 0.000001537 -0.000009247 0.000003385 -0.000000839 0.000000846 0.000000702 0.000006355 -0.000009010 -0.000000028 -0.000006111 -0.000007923 -0.000000710 0.000006104 0.000006486 -0.000001048 -0.000000314 -0.000000601 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3394,-2.7499,-.4174;4.8458,2.608,.2682;1.4617,-2.1319,-.255;5.7528,-.1713,-.1189;-4.1029,1.793,-1.4111;-4.2671,-1.9833,1.4243;-2.035,-1.2471,-.1464;-.2169,2.4244,.524;.2276,.2094,.0792;-1.9657,1.0012,.2763;1.6264,.2036,.0457;-4.1097,-.098,.0072;2.2433,-1.0402,-.1338;2.4449,1.33,.1687;3.6214,-1.1849,-.1922;3.8274,1.195,.1129;-2.6174,-.1839,.0322;-.582,1.2787,.3044;4.4177,-.0485,-.0661;-4.8126,.8635,-.7231;-4.8905,-1.0434,.6804;-6.1921,.9009,-.8005;-6.2725,-1.0414,.6467;-6.9193,-.062,-.1046;2.0067,2.305,.3072;-.2512,-.6806,-.0663;-2.5241,1.8298,.4469;-6.6732,1.6656,-1.3966;-6.8197,-1.7933,1.2007;-8.0015,-.0493,-.1479; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Teflubenzuron CONF1 octanol EM64L-G16RevC.01 84 C1[X(C14H6Cl2F4N2O2)] 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 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3394,-2.7499,-.4174;4.8458,2.608,.2682;1.4617,-2.1319,-.255;5.7528,-.1713,-.1189;-4.1029,1.793,-1.4111;-4.2671,-1.9833,1.4243;-2.035,-1.2471,-.1464;-.2169,2.4244,.524;.2276,.2094,.0792;-1.9657,1.0012,.2763;1.6264,.2036,.0457;-4.1097,-.098,.0072;2.2433,-1.0402,-.1338;2.4449,1.33,.1687;3.6214,-1.1849,-.1922;3.8274,1.195,.1129;-2.6174,-.1839,.0322;-.582,1.2787,.3044;4.4177,-.0485,-.0661;-4.8126,.8635,-.7231;-4.8905,-1.0434,.6804;-6.1921,.9009,-.8005;-6.2725,-1.0414,.6467;-6.9193,-.062,-.1046;2.0067,2.305,.3072;-.2512,-.6806,-.0663;-2.5241,1.8298,.4469;-6.6732,1.6656,-1.3966;-6.8197,-1.7933,1.2007;-8.0015,-.0493,-.1479; Optimization Teflubenzuron CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 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: "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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 16 20 21 22 22 23 23 24 15 16 13 19 20 21 17 18 11 18 26 17 18 27 13 14 17 20 21 15 16 25 19 19 22 23 24 28 24 29 30 1.7365 1.7486 1.3481 1.3418 1.3569 1.3511 1.2253 1.2224 1.3992 1.36 1.021 1.3744 1.4116 1.0137 1.4 1.3978 1.495 1.3971 1.3988 1.3869 1.3902 1.0778 1.3933 1.388 1.3822 1.3824 1.393 1.0824 1.3936 1.0825 1.0832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 18 17 17 18 9 9 13 17 17 20 3 3 11 11 11 16 1 1 13 2 2 14 7 7 10 8 8 9 4 4 15 5 5 12 6 6 12 20 20 24 21 21 24 22 22 23 9 9 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 24 24 24 18 26 26 18 27 27 13 14 14 20 21 21 11 15 15 16 25 25 13 19 19 14 19 19 10 12 12 9 10 10 15 16 16 12 22 22 12 23 23 24 28 28 24 29 29 23 30 30 127.0305 117.5048 115.4585 129.6325 118.2677 112.0853 116.5657 125.4514 117.9819 123.4027 120.684 115.84 118.3952 119.1966 122.4081 120.0358 120.143 119.8211 120.6856 120.6979 118.6165 119.8105 119.1877 121.0017 123.2783 121.461 115.2593 126.0849 118.7228 115.1923 119.3677 120.6764 119.9559 118.253 118.3645 123.3711 118.5293 118.4058 123.0454 118.3178 119.5761 122.1055 118.568 119.4617 121.9702 120.8524 119.573 119.5745 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 18 26 26 11 11 26 26 18 18 27 27 17 17 27 27 9 9 14 14 9 9 13 13 20 20 21 21 17 17 21 21 17 17 20 20 3 3 11 11 11 11 25 25 1 1 13 13 2 2 14 14 5 5 12 12 6 6 12 12 20 20 28 28 21 21 29 29 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 11 11 18 18 18 18 17 17 17 17 18 18 18 18 13 13 13 13 14 14 14 14 17 17 17 17 20 20 20 20 21 21 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 13 14 13 14 8 10 8 10 7 12 7 12 8 9 8 9 3 15 3 15 16 25 16 25 7 10 7 10 5 22 5 22 6 23 6 23 1 19 1 19 2 19 2 19 4 16 4 16 4 15 4 15 24 28 24 28 24 29 24 29 23 30 23 30 22 30 22 30 176.6319 -3.7348 -2.4203 177.213 -0.3899 179.7119 178.679 -1.2192 3.714 -176.7272 -177.7904 1.7685 178.8172 -1.2767 0.2471 -179.8468 -0.2545 179.6629 -179.9163 0.0011 -179.6999 0.32 -0.0713 179.9486 -131.5961 48.8362 45.1584 -134.4093 -2.1593 176.5883 -179.0583 -0.3106 4.2489 -177.3842 -178.7613 -0.3944 -0.041 179.9712 -179.9578 0.0544 -179.9669 0.0866 0.0132 -179.9332 -0.0592 179.9723 179.9285 -0.04 0.0555 -179.9765 -179.9977 -0.0296 179.3644 -0.3694 0.6181 -179.1157 179.1223 -0.806 0.7535 -179.1748 -0.2355 179.7573 179.4912 -0.516 -0.4206 179.5866 179.5058 -0.487 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00243 0.00560 0.00682 0.00825 0.01090 0.01281 0.01707 0.01741 0.01748 0.01796 0.01859 0.01954 0.02181 0.02215 0.02275 0.02315 0.02339 0.02607 0.02889 0.02914 0.02935 0.03151 0.03381 0.03463 0.03937 0.05420 0.05870 0.10481 0.11000 0.11375 0.11996 0.13186 0.13908 0.15764 0.16187 0.17454 0.17784 0.18314 0.18489 0.18724 0.19068 0.19843 0.19899 0.20500 0.20808 0.20940 0.21622 0.23842 0.24189 0.24757 0.25681 0.25832 0.26951 0.30586 0.31158 0.33546 0.34598 0.35777 0.35906 0.36064 0.36306 0.36676 0.36992 0.37734 0.38987 0.40003 0.40750 0.41456 0.42399 0.44523 0.44979 0.45388 0.46087 0.46824 0.47388 0.47528 0.48897 0.49723 0.51921 0.52161 0.55971 0.65980 0.77990 0.79511 Angle between quadratic step and forces= 76.95 degrees. 1 2 0.00040166 0.00000016 0.00000009 0.00000002 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 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 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 3.28144 3.30442 2.54749 2.53565 2.56409 2.55316 2.31548 2.30993 2.64417 2.56998 1.92945 2.59718 2.66750 1.91554 2.64560 2.64149 2.82506 2.64016 2.64333 2.62094 2.62715 2.03673 2.63304 2.62302 2.61191 2.61237 2.63232 2.04548 2.63343 2.04560 2.04688 2.21710 2.05085 2.01513 2.26251 2.06416 1.95626 2.03446 2.18954 2.05917 2.15378 2.10633 2.02179 2.06639 2.08037 2.13642 2.09502 2.09689 2.09127 2.10636 2.10658 2.07025 2.09109 2.08022 2.11188 2.15161 2.11989 2.01165 2.20060 2.07210 2.01048 2.08336 2.10620 2.09363 2.06390 2.06585 2.15323 2.06873 2.06657 2.14755 2.06504 2.08700 2.13114 2.06940 2.08500 2.12878 2.10927 2.08694 2.08697 3.08281 -0.06518 -0.04224 3.09295 -0.00681 3.13657 3.11854 -0.02128 0.06482 -3.08447 -3.10303 0.03087 3.12095 -0.02228 0.00431 -3.13892 -0.00444 3.13571 -3.14013 0.00002 -3.13636 0.00559 -0.00124 3.14070 -2.29679 0.85235 0.78816 -2.34588 -0.03769 3.08205 -3.12516 -0.00542 0.07416 -3.09594 -3.11997 -0.00688 -0.00072 3.14109 -3.14086 0.00095 -3.14102 0.00151 0.00023 -3.14043 -0.00103 3.14111 3.14035 -0.00070 0.00097 -3.14118 -3.14155 -0.00052 3.13050 -0.00645 0.01079 -3.12616 3.12627 -0.01407 0.01315 -3.12719 -0.00411 3.13736 3.13271 -0.00901 -0.00734 3.13438 3.13297 -0.00850 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00003 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00004 -0.00004 -0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -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 -0.00003 0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00129 0.00142 0.00039 0.00051 -0.00044 -0.00026 0.00046 0.00063 0.00024 0.00021 -0.00029 -0.00032 -0.00061 -0.00077 -0.00011 -0.00026 0.00009 0.00012 -0.00003 0.00001 -0.00011 -0.00013 0.00002 -0.00001 -0.00015 -0.00012 -0.00010 -0.00007 0.00006 0.00006 0.00000 0.00001 -0.00004 -0.00006 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00000 0.00001 0.00002 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00005 -0.00001 -0.00002 -0.00003 0.00002 0.00004 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00002 0.00003 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00003 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00004 -0.00004 -0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -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 -0.00003 0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00129 0.00142 0.00039 0.00051 -0.00044 -0.00026 0.00046 0.00063 0.00024 0.00021 -0.00029 -0.00032 -0.00061 -0.00077 -0.00011 -0.00026 0.00009 0.00012 -0.00003 0.00001 -0.00011 -0.00013 0.00002 -0.00001 -0.00015 -0.00012 -0.00010 -0.00007 0.00006 0.00006 0.00000 0.00001 -0.00004 -0.00006 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00000 0.00001 0.00002 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00001 3.28139 3.30441 2.54747 2.53562 2.56411 2.55320 2.31547 2.30992 2.64415 2.56998 1.92945 2.59716 2.66753 1.91555 2.64562 2.64151 2.82507 2.64018 2.64334 2.62096 2.62716 2.03673 2.63306 2.62304 2.61190 2.61237 2.63233 2.04548 2.63345 2.04560 2.04688 2.21712 2.05082 2.01515 2.26250 2.06420 1.95622 2.03445 2.18956 2.05916 2.15382 2.10634 2.02176 2.06638 2.08037 2.13644 2.09503 2.09690 2.09126 2.10636 2.10659 2.07024 2.09108 2.08022 2.11188 2.15162 2.11989 2.01165 2.20060 2.07211 2.01048 2.08336 2.10621 2.09362 2.06388 2.06585 2.15326 2.06873 2.06655 2.14757 2.06504 2.08700 2.13114 2.06940 2.08501 2.12878 2.10926 2.08695 2.08697 3.08410 -0.06376 -0.04186 3.09346 -0.00724 3.13630 3.11899 -0.02065 0.06507 -3.08426 -3.10332 0.03055 3.12033 -0.02305 0.00420 -3.13918 -0.00435 3.13583 -3.14016 0.00003 -3.13646 0.00545 -0.00122 3.14069 -2.29694 0.85223 0.78807 -2.34595 -0.03763 3.08211 -3.12515 -0.00541 0.07411 -3.09600 -3.11997 -0.00690 -0.00069 3.14110 -3.14087 0.00092 -3.14103 0.00149 0.00024 -3.14043 -0.00104 3.14112 3.14036 -0.00067 0.00097 -3.14119 -3.14154 -0.00052 3.13051 -0.00644 0.01079 -3.12615 3.12626 -0.01407 0.01315 -3.12718 -0.00412 3.13735 3.13270 -0.00902 -0.00733 3.13438 3.13296 -0.00851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.002286 0.000402 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.130375e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 580 A 580 946 604 95 95 2244.0182105398 30 30 30 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 -0.0315804005 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.425193 0.000000 2.947751 5.847408 0.000000 2.955654 2.948999 4.719735 0.000000 9.638364 9.141378 6.907024 10.132316 0.000000 8.834669 10.269452 5.971739 10.298706 4.725164 0.000000 6.554754 7.898030 3.608579 7.861801 3.888181 2.826906 0.000000 6.958408 5.072531 4.917803 6.541297 4.386853 6.053306 4.151456 0.000000 5.090275 5.207459 2.667654 5.541897 4.845834 5.178689 2.700206 2.302590 0.000000 7.369299 6.998500 4.674003 7.817079 2.835856 3.939743 2.288731 2.268291 2.340165 0.000000 4.037100 4.024328 2.360570 4.146704 6.121549 6.435537 3.942970 2.925462 1.399235 3.686798 0.000000 8.865656 9.359041 5.936859 9.863573 2.363832 2.363736 2.376618 4.667252 4.348705 2.424306 5.744110 0.000000 2.719748 4.499335 1.348075 3.615523 7.066349 6.760331 4.283298 4.299879 2.381173 4.695899 1.399992 6.424014 0.000000 4.536318 2.721665 3.623695 3.644020 6.751607 7.589846 5.177855 2.899863 2.486084 4.424177 1.397817 6.710288 2.397964 0.000000 1.736464 4.012097 2.359031 2.361270 8.367765 8.091920 5.656946 5.317233 3.679130 6.017883 2.442311 7.809689 1.386942 2.799884 0.000000 4.013145 1.748621 4.098812 2.372243 8.097585 8.794482 6.356022 4.247025 3.732540 5.798703 2.414958 8.042444 2.750747 1.390229 2.408216 0.000000 7.428554 7.971849 4.529515 8.371591 2.863267 2.810181 1.225297 3.578786 2.872396 1.374368 4.261462 1.494957 4.938336 5.285616 6.322608 6.591207 0.000000 6.400794 5.588317 4.015202 6.512372 3.950282 5.047275 2.948550 1.222360 1.359975 1.411581 2.469701 3.798469 3.681226 3.030347 4.897389 4.414352 2.521188 0.000000 2.725265 2.711393 3.621327 1.341806 8.820486 9.021645 6.563540 5.286096 4.200568 6.478189 2.804899 8.527824 2.390841 2.418104 1.393344 1.388041 7.037079 5.186046 0.000000 9.844249 9.864659 6.968425 10.633153 1.356859 3.607368 3.535847 5.011196 5.145367 3.020357 6.518203 1.397115 7.331929 7.326965 8.695451 8.686724 2.546859 4.373381 9.298476 0.000000 9.450301 10.406642 6.512344 10.708838 3.611101 1.351072 2.979758 5.821720 5.303310 3.591377 6.665385 1.398792 7.180089 7.726771 8.557693 9.018575 2.515102 4.908851 9.390903 2.368992 0.000000 11.152907 11.220171 8.250853 12.012283 2.352309 4.119954 4.724735 6.306995 6.516439 4.362552 7.894979 2.446767 8.681487 8.701795 10.051165 10.065377 3.827358 5.730366 10.677455 1.382161 2.769048 0.000000 10.801081 11.708022 7.862595 12.081008 4.120120 2.348074 4.315970 6.978296 6.643547 4.780956 8.018919 2.444702 8.551458 9.046815 9.930441 10.358313 3.804254 6.154821 10.759804 2.763341 1.382406 2.423491 0.000000 11.579342 12.070067 8.634180 12.672603 3.616657 3.614296 5.026201 7.176322 7.154374 5.080712 8.551134 2.812084 9.214719 9.471064 10.600745 10.822201 4.305806 6.490512 11.337068 2.382706 2.386526 1.392963 1.393553 0.000000 5.614045 2.855481 4.505423 4.510686 6.367326 7.681025 5.399834 2.237395 2.758458 4.181049 2.151418 6.578362 3.382394 1.077793 3.877588 2.141178 5.258610 2.784716 3.389770 7.045772 7.676100 8.391625 8.936371 9.243735 0.000000 5.047670 6.075107 2.253011 6.025845 4.771069 4.477258 1.873241 3.160853 1.021020 2.426009 2.078438 3.902883 2.521214 3.371530 3.907386 4.492856 2.419749 2.021332 4.711522 4.860237 4.712936 6.191460 6.074027 6.696821 3.761882 0.000000 8.296307 7.413078 5.663494 8.534180 2.438537 4.305017 3.171527 2.383836 3.214483 1.013662 4.475723 2.534534 5.594876 5.001846 6.874947 6.391939 2.058145 2.023868 7.209703 2.745898 3.729557 3.984105 4.725876 4.816740 4.557854 3.425184 0.000000 11.905174 11.676808 9.049967 12.625872 2.573471 5.202087 5.617825 6.778494 7.205497 5.039888 8.549894 3.413622 9.403210 9.257567 10.749688 10.619013 4.681017 6.336107 11.301160 2.135152 3.851109 1.082422 3.415211 2.171332 8.868657 6.965380 4.543176 0.000000 11.316277 12.502993 8.415185 12.745178 5.202332 2.569379 5.000618 7.864079 7.411596 5.676692 8.755424 3.412120 9.191581 9.831217 10.551147 11.111902 4.649143 7.010682 11.442343 3.845514 2.134208 3.414323 1.082487 2.170532 9.772405 6.781414 5.669851 4.328053 0.000000 12.635844 13.125897 9.690317 13.754918 4.493227 4.489786 6.085581 8.195792 8.236281 6.141221 9.633175 3.895246 10.292648 10.541864 11.678393 11.897096 5.388821 7.551036 12.419486 3.366496 3.369415 2.145431 2.145978 1.083163 10.291516 7.776400 5.821256 2.502965 2.501432 0.000000 C14H6Cl2F4N2O2 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 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4124,2.7748,.4627;4.9408,-2.5626,-.3535;1.5369,2.147,.2989;5.8365,.2109,.0959;-4.0036,-1.8313,1.3864;-4.199,2.011,-1.3569;-1.9561,1.2482,.1853;-.1239,-2.3974,-.5813;.3122,-.1915,-.0856;-1.8782,-.989,-.2915;1.7111,-.1798,-.0585;-4.026,.0931,.0138;2.323,1.0623,.1479;2.5344,-1.299,-.2122;3.7007,1.2122,.2034;3.9165,-1.1587,-.1596;-2.5343,.1868,-.016;-.4933,-1.259,-.3326;4.5017,.083,.0464;-4.7209,-.889,.7241;-4.8145,1.0506,-.6329;-6.0998,-.9349,.807;-6.1963,1.0411,-.5928;-6.8349,.0409,.1377;2.1002,-2.2724,-.372;-.1701,.6924,.0834;-2.4335,-1.816,-.4793;-6.5745,-1.716,1.3868;-6.7496,1.8034,-1.1261;-7.9168,.0219,.1857; 0.4471145 0.0799914 0.0701593 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= 580 RedAO= T EigKep= 1.46D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 8.64D-07 NBFU= 578 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= 580 580 580 580 580 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2117.28013070061 -2117.28013070055 0.000000000061 -2117.28013070 2 2.110893565814e+03 -9.486025384862e+03 3.013863187269e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323880224 LenY= 11323514804 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9333 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 710000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.93D-14 1.08D-09 XBig12= 3.31D+02 6.93D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.93D-14 1.08D-09 XBig12= 6.42D+01 1.62D+00. 90 vectors produced by pass 2 Test12= 4.93D-14 1.08D-09 XBig12= 5.40D-01 1.26D-01. 90 vectors produced by pass 3 Test12= 4.93D-14 1.08D-09 XBig12= 3.85D-03 5.29D-03. 90 vectors produced by pass 4 Test12= 4.93D-14 1.08D-09 XBig12= 1.63D-05 4.32D-04. 90 vectors produced by pass 5 Test12= 4.93D-14 1.08D-09 XBig12= 3.43D-08 1.48D-05. 67 vectors produced by pass 6 Test12= 4.93D-14 1.08D-09 XBig12= 6.13D-11 6.36D-07. 4 vectors produced by pass 7 Test12= 4.93D-14 1.08D-09 XBig12= 9.97D-14 2.26D-08. 1 vectors produced by pass 8 Test12= 4.93D-14 1.08D-09 XBig12= 1.55D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 612 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.835 0.094 310.119 0.144 -3.004 162.037 407.395 0.992 379.533 0.760 -6.302 194.961 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT23868.500S 2024-08-22T20:24:55.000 -101.58282 -101.57417 -24.72502 -24.72234 -24.71550 -24.71141 -19.13942 -19.12395 -14.38330 -14.37768 -10.34156 -10.32891 -10.29727 -10.29641 -10.29237 -10.29126 -10.27123 -10.26414 -10.26181 -10.22385 -10.20938 -10.20686 -10.19801 -10.19733 -9.49706 -9.48857 -7.26222 -7.25349 -7.25169 -7.25117 -7.24328 -7.24285 -1.26589 -1.26414 -1.25488 -1.25186 -1.10233 -1.07973 -0.98051 -0.95689 -0.92946 -0.90051 -0.89708 -0.85213 -0.80378 -0.78111 -0.77823 -0.76421 -0.71177 -0.68211 -0.65606 -0.65388 -0.64465 -0.61432 -0.60070 -0.59415 -0.58870 -0.56248 -0.55297 -0.54851 -0.53677 -0.51831 -0.51610 -0.51367 -0.50156 -0.49930 -0.49215 -0.48800 -0.48522 -0.48355 -0.47637 -0.46781 -0.46213 -0.46112 -0.44679 -0.43605 -0.42160 -0.41359 -0.41205 -0.40787 -0.40255 -0.39076 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66.79366 215.75863 215.78221 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 Cl Cl F F F F O O N N C C C C C C C C C C C C C C H H H H H H 0.350227 0.354815 -0.177110 -0.154404 -0.169129 -0.171641 -0.375543 -0.430919 -0.344442 -0.233761 -0.509449 2.191484 -1.045223 0.104159 1.395591 1.192304 -0.237984 0.537693 -1.769465 -1.241318 -1.022059 0.296904 0.307002 -0.388889 0.216955 0.389942 0.387979 0.179146 0.179137 0.187999 -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 Cl Cl F F F F O O N N C C C C C C C C C C C C C C 0.350227 0.354815 -0.177110 -0.154404 -0.169129 -0.171641 -0.375543 -0.430919 0.045500 0.154218 -0.509449 2.191484 -1.045223 0.321114 1.395591 1.192304 -0.237984 0.537693 -1.769465 -1.241318 -1.022059 0.476049 0.486138 -0.200890 -0.00000 -3.75192536e+00 -4.22132758e-01 1.74124836e-02 3.87834865e+02 9.40445203e-02 3.10118854e+02 1.44430494e-01 -3.00403215e+00 1.62036540e+02 -0.0023 -0.0012 0.0008 3.7711 5.2342 14.4718 20.9878 28.5775 40.3411 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1521 28.3310 40.1266 48.9064 58.3745 91.5733 104.3774 121.4710 128.2778 130.0786 170.2706 195.2452 199.0394 228.6725 241.3076 251.4862 279.2122 294.5908 305.5170 310.0809 348.3824 371.9621 399.7032 412.3547 415.8201 439.6469 495.0027 509.8689 527.1544 532.5938 556.2833 595.3965 606.0459 623.6166 630.9971 665.9400 686.2909 689.6430 711.5547 738.7340 747.6692 754.9426 766.9411 777.5532 811.2841 822.4905 888.2071 891.8292 902.5955 945.1426 995.5331 996.2984 1013.9606 1059.4803 1080.5337 1150.3093 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-0.516863 -1.190121 30 0.299557e+00 -0.523521 -1.205452 31 0.280404e+00 -0.552215 -1.271523 32 0.251977e+00 -0.598640 -1.378419 33 0.244850e+00 -0.611100 -1.407110 0.229404e+09 8.360600 19.250994 1 0.107911e+02 1.033068 2.378726 2 0.782580e+01 0.893529 2.057426 3 0.568040e+01 0.754379 1.737021 4 0.475682e+01 0.677316 1.559579 5 0.407336e+01 0.609953 1.404469 6 0.279964e+01 0.447103 1.029492 7 0.252714e+01 0.402629 0.927087 8 0.225453e+01 0.353056 0.812942 9 0.216670e+01 0.335798 0.773203 10 0.214504e+01 0.331436 0.763159 11 0.178475e+01 0.251576 0.579276 12 0.163873e+01 0.214509 0.493924 13 0.161996e+01 0.209505 0.482402 14 0.149635e+01 0.175034 0.403030 15 0.145367e+01 0.162466 0.374093 16 0.142273e+01 0.153124 0.352580 17 0.135120e+01 0.130720 0.300994 18 0.131809e+01 0.119946 0.276185 19 0.129690e+01 0.112908 0.259980 20 0.128857e+01 0.110108 0.253533 21 0.122873e+01 0.089458 0.205984 22 0.119923e+01 0.078903 0.181681 23 0.117002e+01 0.068195 0.157024 24 0.115836e+01 0.063843 0.147005 25 0.115533e+01 0.062704 0.144382 26 0.113616e+01 0.055438 0.127652 27 0.110101e+01 0.041793 0.096232 28 0.109337e+01 0.038767 0.089263 29 0.108526e+01 0.035533 0.081819 30 0.108287e+01 0.034575 0.079612 31 0.107326e+01 0.030705 0.070700 32 0.105990e+01 0.025266 0.058178 33 0.105673e+01 0.023965 0.055182 0.100000e+01 0.000000 0.000000 0.291129e+09 8.464085 19.489276 0.173258e+08 7.238694 16.667710 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.5364 -1.0730 0.0443 9.5967 -109.5687 -162.1439 -148.9452 7.7655 0.1826 -1.9746 30.6505 -21.9246 -8.7259 7.7655 0.1826 -1.9746 -533.6923 24.4810 2.8974 2.8964 -9.3838 5.3229 10.2811 6.1193 4.6060 5.2620 -12173.3812 -2361.5955 -399.2357 63.1859 -58.2672 56.2374 -23.2695 10.2098 -19.9088 -2754.5756 -2515.9102 -463.2914 -90.0859 6.2408 20.1300 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2117.2801307 7.76E-10 7.503E-6 0.1829652 0.2037268 -2117.0764039 -2117.0754597 -2117.1494809 22.8409384,-16.4187476,-6.4221908,-5.5959799,-0.1305291,-1.2046055 C01 [X(C14H6Cl2F4N2O2)] -3.75396 0.4038974 -0.0096959 -0.1810345 0.3162107 0.0466131 0.3552418 -0.7361961 -0.1031925 0.0486222 -0.1039341 -0.0359241 -0.3929279 -0.3774754 -0.0393783 -0.466157 -0.6426852 -0.0635153 -0.0504584 -0.0677604 -0.0559038 -0.6878498 -0.6369854 -0.0731607 -0.5664683 -1.1290128 -0.1147316 -0.0607461 -0.1118834 -0.145541 -1.756975 0.1866491 0.0710704 0.1566891 -0.2469962 -0.020734 0.0651113 -0.0223948 -0.130617 -0.6761604 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-0.0801842 0.1421205 0.042029 0.4891369 0.408651 0.0405765 0.8829389 0.9203016 0.0954666 0.089429 0.1146792 0.004719 2.6630805 0.0347126 0.084682 0.8034152 2.3005374 0.4439504 0.3306778 0.4178869 0.5016339 3.4124524 0.5487609 0.066302 -1.0410954 2.6950194 0.4639368 -0.1656244 0.428335 0.5967671 1.5364796 -0.153316 -0.0605686 -0.2793489 -0.0809608 -0.0146241 -0.0695946 -0.0184507 0.1016645 1.0868603 0.5197364 -0.3524803 0.0347587 0.945424 -0.6200167 -0.2051346 -0.5997817 0.6070302 0.9730836 -0.4789193 0.3904545 0.0046775 1.0130232 -0.6516664 0.2135893 -0.6815388 0.6789639 -0.488284 -0.2860859 0.2057298 -0.0407022 -0.2083242 0.0169729 0.0267097 0.0041549 -0.1747008 -0.4334221 0.29841 -0.2354783 0.028762 -0.2116949 0.0260875 -0.0490404 0.0275843 -0.1964332 0.1442835 0.0059743 0.0028763 0.0237165 0.2052143 -0.2560614 -0.0066555 -0.2576938 0.0509871 0.2352306 -0.0200991 -0.0059286 -0.0224186 0.1459958 -0.0040867 -0.0065151 -0.0073204 0.2024781 0.6486062 0.141378 0.0324026 0.3230942 0.3717355 0.0021041 0.0337438 0.0112885 0.3465644 0.2388614 -0.0648776 -0.0101532 -0.0455392 0.3386991 -0.0043379 -0.0156076 0.0183353 0.355707 0.0981779 0.0273419 -0.0239897 0.0290898 0.0971646 0.0871443 -0.0130297 0.0925851 0.1402634 0.0941072 -0.0363526 0.022964 -0.0367257 0.0986896 0.083659 0.0147881 0.0923599 0.1404053 -0.0268353 0.0009849 -0.0074851 0.0005325 0.143127 0.0275751 -0.0060617 0.026311 0.1579507 387.8279036|0.2389407|309.8905333|-1.1827691|-6.5518012|162.2718215 -0.000004604 0.000006884 0.000014683 -0.000002286 -0.000000235 -0.000009349 0.000004536 0.000005075 0.000010433 -0.000010147 -0.000000361 0.000003640 0.000005588 -0.000004935 -0.000008506 0.000005139 -0.000003956 0.000016617 -0.000004515 0.000005482 0.000004688 0.000001441 0.000003211 -0.000007912 0.000005144 -0.000002369 0.000012819 -0.000014610 -0.000010064 0.000003258 -0.000017489 -0.000002881 -0.000002250 0.000009263 0.000001224 -0.000001055 -0.000010154 -0.000008675 0.000002844 -0.000000408 0.000005108 -0.000000916 0.000009685 -0.000021873 0.000003956 0.000002568 0.000008675 -0.000001244 0.000013351 -0.000002560 0.000001342 0.000003700 0.000008207 -0.000017751 0.000018983 -0.000000348 0.000000713 -0.000008811 -0.000004688 -0.000001248 -0.000008274 0.000013914 -0.000005957 0.000003170 0.000000940 -0.000006961 0.000003155 -0.000004940 0.000009467 -0.000008291 0.000002431 -0.000001863 0.000001571 0.000001537 -0.000009247 0.000003385 -0.000000839 0.000000846 0.000000702 0.000006357 -0.000009010 -0.000000029 -0.000006111 -0.000007923 -0.000000712 0.000006103 0.000006486 -0.000001050 -0.000000314 -0.000000601 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3394,-2.7499,-.4174;4.8458,2.608,.2682;1.4617,-2.1319,-.255;5.7528,-.1713,-.1189;-4.1029,1.793,-1.4111;-4.2671,-1.9833,1.4243;-2.035,-1.2471,-.1464;-.2169,2.4244,.524;.2276,.2094,.0792;-1.9657,1.0012,.2763;1.6264,.2036,.0457;-4.1097,-.098,.0072;2.2433,-1.0402,-.1338;2.4449,1.33,.1687;3.6214,-1.1849,-.1922;3.8274,1.195,.1129;-2.6174,-.1839,.0322;-.582,1.2787,.3044;4.4177,-.0485,-.0661;-4.8126,.8635,-.7231;-4.8905,-1.0434,.6804;-6.1921,.9009,-.8005;-6.2725,-1.0414,.6467;-6.9193,-.062,-.1046;2.0067,2.305,.3072;-.2512,-.6806,-.0663;-2.5241,1.8298,.4469;-6.6732,1.6656,-1.3966;-6.8197,-1.7933,1.2007;-8.0015,-.0493,-.1479; Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C14H6Cl2F4N2O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3394,-2.7499,-.4174;4.8458,2.608,.2682;1.4617,-2.1319,-.255;5.7528,-.1713,-.1189;-4.1029,1.793,-1.4111;-4.2671,-1.9833,1.4243;-2.035,-1.2471,-.1464;-.2169,2.4244,.524;.2276,.2094,.0792;-1.9657,1.0012,.2763;1.6264,.2036,.0457;-4.1097,-.098,.0072;2.2433,-1.0402,-.1338;2.4449,1.33,.1687;3.6214,-1.1849,-.1922;3.8274,1.195,.1129;-2.6174,-.1839,.0322;-.582,1.2787,.3044;4.4177,-.0485,-.0661;-4.8126,.8635,-.7231;-4.8905,-1.0434,.6804;-6.1921,.9009,-.8005;-6.2725,-1.0414,.6467;-6.9193,-.062,-.1046;2.0067,2.305,.3072;-.2512,-.6806,-.0663;-2.5241,1.8298,.4469;-6.6732,1.6656,-1.3966;-6.8197,-1.7933,1.2007;-8.0015,-.0493,-.1479; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Teflubenzuron CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 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 604 A 580 A 580 946 604 95 95 2244.0182105398 30 30 30 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 -0.0315804005 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.425193 0.000000 2.947751 5.847408 0.000000 2.955654 2.948999 4.719735 0.000000 9.638364 9.141378 6.907024 10.132316 0.000000 8.834669 10.269452 5.971739 10.298706 4.725164 0.000000 6.554754 7.898030 3.608579 7.861801 3.888181 2.826906 0.000000 6.958408 5.072531 4.917803 6.541297 4.386853 6.053306 4.151456 0.000000 5.090275 5.207459 2.667654 5.541897 4.845834 5.178689 2.700206 2.302590 0.000000 7.369299 6.998500 4.674003 7.817079 2.835856 3.939743 2.288731 2.268291 2.340165 0.000000 4.037100 4.024328 2.360570 4.146704 6.121549 6.435537 3.942970 2.925462 1.399235 3.686798 0.000000 8.865656 9.359041 5.936859 9.863573 2.363832 2.363736 2.376618 4.667252 4.348705 2.424306 5.744110 0.000000 2.719748 4.499335 1.348075 3.615523 7.066349 6.760331 4.283298 4.299879 2.381173 4.695899 1.399992 6.424014 0.000000 4.536318 2.721665 3.623695 3.644020 6.751607 7.589846 5.177855 2.899863 2.486084 4.424177 1.397817 6.710288 2.397964 0.000000 1.736464 4.012097 2.359031 2.361270 8.367765 8.091920 5.656946 5.317233 3.679130 6.017883 2.442311 7.809689 1.386942 2.799884 0.000000 4.013145 1.748621 4.098812 2.372243 8.097585 8.794482 6.356022 4.247025 3.732540 5.798703 2.414958 8.042444 2.750747 1.390229 2.408216 0.000000 7.428554 7.971849 4.529515 8.371591 2.863267 2.810181 1.225297 3.578786 2.872396 1.374368 4.261462 1.494957 4.938336 5.285616 6.322608 6.591207 0.000000 6.400794 5.588317 4.015202 6.512372 3.950282 5.047275 2.948550 1.222360 1.359975 1.411581 2.469701 3.798469 3.681226 3.030347 4.897389 4.414352 2.521188 0.000000 2.725265 2.711393 3.621327 1.341806 8.820486 9.021645 6.563540 5.286096 4.200568 6.478189 2.804899 8.527824 2.390841 2.418104 1.393344 1.388041 7.037079 5.186046 0.000000 9.844249 9.864659 6.968425 10.633153 1.356859 3.607368 3.535847 5.011196 5.145367 3.020357 6.518203 1.397115 7.331929 7.326965 8.695451 8.686724 2.546859 4.373381 9.298476 0.000000 9.450301 10.406642 6.512344 10.708838 3.611101 1.351072 2.979758 5.821720 5.303310 3.591377 6.665385 1.398792 7.180089 7.726771 8.557693 9.018575 2.515102 4.908851 9.390903 2.368992 0.000000 11.152907 11.220171 8.250853 12.012283 2.352309 4.119954 4.724735 6.306995 6.516439 4.362552 7.894979 2.446767 8.681487 8.701795 10.051165 10.065377 3.827358 5.730366 10.677455 1.382161 2.769048 0.000000 10.801081 11.708022 7.862595 12.081008 4.120120 2.348074 4.315970 6.978296 6.643547 4.780956 8.018919 2.444702 8.551458 9.046815 9.930441 10.358313 3.804254 6.154821 10.759804 2.763341 1.382406 2.423491 0.000000 11.579342 12.070067 8.634180 12.672603 3.616657 3.614296 5.026201 7.176322 7.154374 5.080712 8.551134 2.812084 9.214719 9.471064 10.600745 10.822201 4.305806 6.490512 11.337068 2.382706 2.386526 1.392963 1.393553 0.000000 5.614045 2.855481 4.505423 4.510686 6.367326 7.681025 5.399834 2.237395 2.758458 4.181049 2.151418 6.578362 3.382394 1.077793 3.877588 2.141178 5.258610 2.784716 3.389770 7.045772 7.676100 8.391625 8.936371 9.243735 0.000000 5.047670 6.075107 2.253011 6.025845 4.771069 4.477258 1.873241 3.160853 1.021020 2.426009 2.078438 3.902883 2.521214 3.371530 3.907386 4.492856 2.419749 2.021332 4.711522 4.860237 4.712936 6.191460 6.074027 6.696821 3.761882 0.000000 8.296307 7.413078 5.663494 8.534180 2.438537 4.305017 3.171527 2.383836 3.214483 1.013662 4.475723 2.534534 5.594876 5.001846 6.874947 6.391939 2.058145 2.023868 7.209703 2.745898 3.729557 3.984105 4.725876 4.816740 4.557854 3.425184 0.000000 11.905174 11.676808 9.049967 12.625872 2.573471 5.202087 5.617825 6.778494 7.205497 5.039888 8.549894 3.413622 9.403210 9.257567 10.749688 10.619013 4.681017 6.336107 11.301160 2.135152 3.851109 1.082422 3.415211 2.171332 8.868657 6.965380 4.543176 0.000000 11.316277 12.502993 8.415185 12.745178 5.202332 2.569379 5.000618 7.864079 7.411596 5.676692 8.755424 3.412120 9.191581 9.831217 10.551147 11.111902 4.649143 7.010682 11.442343 3.845514 2.134208 3.414323 1.082487 2.170532 9.772405 6.781414 5.669851 4.328053 0.000000 12.635844 13.125897 9.690317 13.754918 4.493227 4.489786 6.085581 8.195792 8.236281 6.141221 9.633175 3.895246 10.292648 10.541864 11.678393 11.897096 5.388821 7.551036 12.419486 3.366496 3.369415 2.145431 2.145978 1.083163 10.291516 7.776400 5.821256 2.502965 2.501432 0.000000 C14H6Cl2F4N2O2 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 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4124,2.7748,.4627;4.9408,-2.5626,-.3535;1.5369,2.147,.2989;5.8365,.2109,.0959;-4.0036,-1.8313,1.3864;-4.199,2.011,-1.3569;-1.9561,1.2482,.1853;-.1239,-2.3974,-.5813;.3122,-.1915,-.0856;-1.8782,-.989,-.2915;1.7111,-.1798,-.0585;-4.026,.0931,.0138;2.323,1.0623,.1479;2.5344,-1.299,-.2122;3.7007,1.2122,.2034;3.9165,-1.1587,-.1596;-2.5343,.1868,-.016;-.4933,-1.259,-.3326;4.5017,.083,.0464;-4.7209,-.889,.7241;-4.8145,1.0506,-.6329;-6.0998,-.9349,.807;-6.1963,1.0411,-.5928;-6.8349,.0409,.1377;2.1002,-2.2724,-.372;-.1701,.6924,.0834;-2.4335,-1.816,-.4793;-6.5745,-1.716,1.3868;-6.7496,1.8034,-1.1261;-7.9168,.0219,.1857; 0.4471145 0.0799914 0.0701593 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= 580 RedAO= T EigKep= 1.46D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 8.64D-07 NBFU= 578 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= 579 579 579 579 579 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2117.28013070069 -2117.28013070 1 2.110893565581e+03 -9.486025384337e+03 3.013863186977e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323880224 LenY= 11323514804 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. PT254.600S 2024-08-22T20:25:28.000 -101.58282 -101.57417 -24.72502 -24.72234 -24.71550 -24.71141 -19.13942 -19.12395 -14.38330 -14.37768 -10.34156 -10.32891 -10.29727 -10.29641 -10.29237 -10.29126 -10.27123 -10.26414 -10.26181 -10.22385 -10.20938 -10.20686 -10.19801 -10.19733 -9.49706 -9.48857 -7.26222 -7.25349 -7.25169 -7.25117 -7.24328 -7.24285 -1.26589 -1.26414 -1.25488 -1.25186 -1.10233 -1.07973 -0.98051 -0.95689 -0.92946 -0.90051 -0.89708 -0.85213 -0.80378 -0.78111 -0.77823 -0.76421 -0.71177 -0.68211 -0.65606 -0.65388 -0.64465 -0.61432 -0.60070 -0.59415 -0.58870 -0.56248 -0.55297 -0.54851 -0.53677 -0.51831 -0.51610 -0.51367 -0.50156 -0.49930 -0.49215 -0.48800 -0.48522 -0.48355 -0.47637 -0.46781 -0.46213 -0.46112 -0.44679 -0.43605 -0.42160 -0.41359 -0.41205 -0.40787 -0.40255 -0.39076 -0.38504 -0.37979 -0.36932 -0.34519 -0.33580 -0.32126 -0.31871 -0.31308 -0.30547 -0.28433 -0.27228 -0.26959 -0.24973 -0.07554 -0.04660 -0.03837 -0.03527 -0.02907 -0.00895 -0.00294 0.00810 0.01036 0.01498 0.02343 0.02886 0.03033 0.03695 0.04216 0.04426 0.04975 0.05127 0.05494 0.05583 0.05987 0.06608 0.07201 0.07302 0.07775 0.07984 0.08706 0.09065 0.09160 0.09765 0.10320 0.10498 0.10739 0.10773 0.11275 0.11559 0.11884 0.12270 0.12702 0.13028 0.13296 0.13828 0.14093 0.14548 0.14914 0.15073 0.15537 0.16054 0.16095 0.16342 0.16641 0.17059 0.17399 0.17531 0.17714 0.17981 0.18143 0.18433 0.18967 0.19405 0.19620 0.19744 0.20230 0.20655 0.20849 0.21462 0.21669 0.21997 0.22207 0.22615 0.22917 0.23153 0.23579 0.23881 0.24238 0.24676 0.24682 0.25097 0.25611 0.25901 0.26133 0.26233 0.26865 0.27403 0.27621 0.27975 0.28690 0.28940 0.29464 0.29702 0.30094 0.30740 0.30928 0.31685 0.31884 0.32319 0.32724 0.33172 0.34033 0.34160 0.34480 0.35101 0.35135 0.35417 0.35751 0.35908 0.36395 0.37133 0.37253 0.37499 0.37885 0.38302 0.38640 0.38941 0.39497 0.40082 0.41512 0.41936 0.42155 0.42687 0.42973 0.43754 0.44338 0.45127 0.45444 0.46104 0.46405 0.46953 0.47389 0.48314 0.49957 0.50636 0.50858 0.51808 0.51985 0.52199 0.52513 0.52883 0.53243 0.54141 0.54986 0.56854 0.57783 0.58109 0.58354 0.59174 0.59303 0.60337 0.60761 0.61302 0.62180 0.62440 0.62706 0.62906 0.64208 0.65412 0.65786 0.66229 0.67319 0.68157 0.68720 0.69479 0.69603 0.70373 0.70992 0.71436 0.71683 0.73114 0.73958 0.75159 0.75461 0.75868 0.78859 0.80373 0.81181 0.81807 0.83164 0.83271 0.83580 0.83667 0.84022 0.84241 0.84533 0.84827 0.84934 0.85209 0.85844 0.86741 0.88214 0.88586 0.89883 0.90170 0.90663 0.91964 0.92424 0.93270 0.94055 0.95269 0.95427 0.96271 0.96401 0.97772 0.99942 1.00317 1.00667 1.01166 1.02208 1.02797 1.02976 1.04141 1.05710 1.05984 1.06999 1.08784 1.09376 1.11656 1.12837 1.14798 1.15637 1.16436 1.16689 1.17466 1.18098 1.18666 1.18905 1.19827 1.21787 1.22035 1.22496 1.23204 1.23952 1.25251 1.26166 1.28168 1.28628 1.28805 1.29108 1.31361 1.32491 1.36645 1.37804 1.40551 1.42214 1.42622 1.42788 1.42965 1.43149 1.43717 1.45269 1.46352 1.47161 1.47291 1.49000 1.50098 1.51575 1.52933 1.53557 1.54059 1.54881 1.55170 1.55373 1.56302 1.56769 1.57790 1.59121 1.60298 1.62136 1.62674 1.63808 1.64252 1.64852 1.65846 1.67483 1.69525 1.73024 1.73290 1.74071 1.74943 1.75017 1.77415 1.78161 1.80177 1.81199 1.82166 1.84552 1.84848 1.85112 1.86849 1.87334 1.87679 1.88817 1.89793 1.92346 1.93655 1.95038 1.95741 1.96760 1.98894 1.99005 1.99549 2.00941 2.02154 2.03507 2.04424 2.05495 2.07458 2.09802 2.13301 2.13873 2.15452 2.16534 2.20263 2.21322 2.22946 2.23782 2.25213 2.26522 2.26987 2.27943 2.28429 2.28549 2.30541 2.31802 2.32647 2.35304 2.36433 2.40109 2.41266 2.42064 2.43744 2.44297 2.44706 2.47510 2.53062 2.55272 2.57248 2.60165 2.61779 2.62791 2.64611 2.68105 2.68933 2.69304 2.70507 2.71906 2.72584 2.73246 2.74622 2.74929 2.75548 2.76061 2.76375 2.77623 2.78851 2.80287 2.83601 2.85192 2.86344 2.86541 2.88566 2.90088 2.91664 2.93043 2.94300 2.95406 2.97422 3.02201 3.04837 3.06551 3.07157 3.09945 3.12248 3.13077 3.14179 3.15191 3.17262 3.17968 3.21516 3.24517 3.26982 3.31261 3.33023 3.33411 3.33892 3.36080 3.37558 3.39206 3.45474 3.51999 3.53601 3.56989 3.60939 3.61665 3.64161 3.67163 3.70321 3.75572 3.75926 3.77409 3.77496 3.77992 3.78146 3.81168 3.85098 3.85883 3.87520 3.88594 3.90168 3.95651 3.95829 3.96297 3.96536 3.97904 3.98841 4.00844 4.02486 4.06698 4.08649 4.09562 4.10394 4.11391 4.11986 4.28215 4.68127 4.79642 4.80968 4.82911 4.84294 4.86234 4.86397 4.88623 4.96551 5.04825 5.06955 5.17939 5.26830 5.33615 5.75209 5.83758 6.30325 6.30873 6.32085 6.33693 6.43459 6.46600 6.46695 6.47750 6.69548 6.70669 6.76860 6.77620 9.76665 9.78693 23.39826 23.50461 23.82005 23.83031 23.84344 23.84735 23.88678 23.94293 23.97343 23.99874 24.02904 24.06801 24.10155 24.16617 25.81247 25.83380 26.10790 26.21197 26.60878 26.72669 35.58872 35.64964 50.00062 50.02387 66.78048 66.78345 66.78570 66.79366 215.75863 215.78221 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 Cl Cl F F F F O O N N C C C C C C C C C C C C C C H H H H H H 0.350227 0.354815 -0.177110 -0.154404 -0.169129 -0.171641 -0.375543 -0.430919 -0.344442 -0.233761 -0.509449 2.191484 -1.045223 0.104159 1.395591 1.192304 -0.237984 0.537693 -1.769465 -1.241318 -1.022059 0.296904 0.307002 -0.388889 0.216955 0.389942 0.387979 0.179146 0.179137 0.187999 -0.00000 -9.5364 -1.0730 0.0443 9.5967 -109.5687 -162.1439 -148.9452 7.7655 0.1826 -1.9746 30.6505 -21.9246 -8.7259 7.7655 0.1826 -1.9746 -533.6923 24.4810 2.8974 2.8964 -9.3838 5.3229 10.2811 6.1193 4.6060 5.2620 -12173.3814 -2361.5955 -399.2357 63.1859 -58.2672 56.2374 -23.2695 10.2098 -19.9088 -2754.5756 -2515.9102 -463.2914 -90.0859 6.2408 20.1300 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Teflubenzuron CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2117.2801307 RMSD=4.042e-09 Dipole=-3.7539599,0.4038975,-0.0096959 Quadrupole=22.8409374,-16.418747,-6.4221904,-5.5959798,-0.1305293,-1.2046052 PG=C01 [X(C14H6Cl2F4N2O2)] 0 4.3394164426 -2.7498524887 -0.4174043011 0 4.8458411829 2.6079636696 0.2682036272 0 1.4617441643 -2.131901571 -0.2550047655 0 5.7528161956 -0.1712694317 -0.1189077352 0 -4.102924667 1.7929909894 -1.4111443065 0 -4.2670814335 -1.9832974601 1.4243226969 0 -2.0349838515 -1.2470650096 -0.1463781022 0 -0.2169112339 2.4244236765 0.5239707827 0 0.2275553784 0.2093502828 0.0792004525 0 -1.9657177624 1.0012276267 0.2763200018 0 1.6263776568 0.2036409541 0.0457079429 0 -4.1096779584 -0.0979960937 0.0072441577 0 2.2432977994 -1.0402143291 -0.1337643182 0 2.4449090957 1.330044475 0.168651616 0 3.6214354278 -1.1849001311 -0.1921634334 0 3.8274409895 1.195020234 0.1128696566 0 -2.6174015524 -0.1839339631 0.0322148873 0 -0.5819609731 1.2786985773 0.3043875044 0 4.4176865452 -0.0484614442 -0.066077397 0 -4.8126089459 0.8634875808 -0.7230757792 0 -4.8904755147 -1.043390798 0.6804468385 0 -6.1920926819 0.9008856817 -0.8005012492 0 -6.2724684368 -1.0413777581 0.6467238148 0 -6.9193075453 -0.0620218863 -0.1045756709 0 2.0067488566 2.3049624391 0.3071726148 0 -0.2512302101 -0.6806412998 -0.0662686489 0 -2.5241175698 1.8298338795 0.4469394629 0 -6.6732019854 1.6656429755 -1.3965860345 0 -6.819654145 -1.7933386929 1.2007285223 0 -8.0015306034 -0.0493092846 -0.1478604375 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C14H6Cl2F4N2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3394,-2.7499,-.4174;4.8458,2.608,.2682;1.4617,-2.1319,-.255;5.7528,-.1713,-.1189;-4.1029,1.793,-1.4111;-4.2671,-1.9833,1.4243;-2.035,-1.2471,-.1464;-.2169,2.4244,.524;.2276,.2094,.0792;-1.9657,1.0012,.2763;1.6264,.2036,.0457;-4.1097,-.098,.0072;2.2433,-1.0402,-.1338;2.4449,1.33,.1687;3.6214,-1.1849,-.1922;3.8274,1.195,.1129;-2.6174,-.1839,.0322;-.582,1.2787,.3044;4.4177,-.0485,-.0661;-4.8126,.8635,-.7231;-4.8905,-1.0434,.6804;-6.1921,.9009,-.8005;-6.2725,-1.0414,.6467;-6.9193,-.062,-.1046;2.0067,2.305,.3072;-.2512,-.6806,-.0663;-2.5241,1.8298,.4469;-6.6732,1.6656,-1.3966;-6.8197,-1.7933,1.2007;-8.0015,-.0493,-.1479; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Teflubenzuron CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 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 604 A 580 A 580 946 604 95 95 2244.0182105398 30 30 30 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 -0.0315804005 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.425193 0.000000 2.947751 5.847408 0.000000 2.955654 2.948999 4.719735 0.000000 9.638364 9.141378 6.907024 10.132316 0.000000 8.834669 10.269452 5.971739 10.298706 4.725164 0.000000 6.554754 7.898030 3.608579 7.861801 3.888181 2.826906 0.000000 6.958408 5.072531 4.917803 6.541297 4.386853 6.053306 4.151456 0.000000 5.090275 5.207459 2.667654 5.541897 4.845834 5.178689 2.700206 2.302590 0.000000 7.369299 6.998500 4.674003 7.817079 2.835856 3.939743 2.288731 2.268291 2.340165 0.000000 4.037100 4.024328 2.360570 4.146704 6.121549 6.435537 3.942970 2.925462 1.399235 3.686798 0.000000 8.865656 9.359041 5.936859 9.863573 2.363832 2.363736 2.376618 4.667252 4.348705 2.424306 5.744110 0.000000 2.719748 4.499335 1.348075 3.615523 7.066349 6.760331 4.283298 4.299879 2.381173 4.695899 1.399992 6.424014 0.000000 4.536318 2.721665 3.623695 3.644020 6.751607 7.589846 5.177855 2.899863 2.486084 4.424177 1.397817 6.710288 2.397964 0.000000 1.736464 4.012097 2.359031 2.361270 8.367765 8.091920 5.656946 5.317233 3.679130 6.017883 2.442311 7.809689 1.386942 2.799884 0.000000 4.013145 1.748621 4.098812 2.372243 8.097585 8.794482 6.356022 4.247025 3.732540 5.798703 2.414958 8.042444 2.750747 1.390229 2.408216 0.000000 7.428554 7.971849 4.529515 8.371591 2.863267 2.810181 1.225297 3.578786 2.872396 1.374368 4.261462 1.494957 4.938336 5.285616 6.322608 6.591207 0.000000 6.400794 5.588317 4.015202 6.512372 3.950282 5.047275 2.948550 1.222360 1.359975 1.411581 2.469701 3.798469 3.681226 3.030347 4.897389 4.414352 2.521188 0.000000 2.725265 2.711393 3.621327 1.341806 8.820486 9.021645 6.563540 5.286096 4.200568 6.478189 2.804899 8.527824 2.390841 2.418104 1.393344 1.388041 7.037079 5.186046 0.000000 9.844249 9.864659 6.968425 10.633153 1.356859 3.607368 3.535847 5.011196 5.145367 3.020357 6.518203 1.397115 7.331929 7.326965 8.695451 8.686724 2.546859 4.373381 9.298476 0.000000 9.450301 10.406642 6.512344 10.708838 3.611101 1.351072 2.979758 5.821720 5.303310 3.591377 6.665385 1.398792 7.180089 7.726771 8.557693 9.018575 2.515102 4.908851 9.390903 2.368992 0.000000 11.152907 11.220171 8.250853 12.012283 2.352309 4.119954 4.724735 6.306995 6.516439 4.362552 7.894979 2.446767 8.681487 8.701795 10.051165 10.065377 3.827358 5.730366 10.677455 1.382161 2.769048 0.000000 10.801081 11.708022 7.862595 12.081008 4.120120 2.348074 4.315970 6.978296 6.643547 4.780956 8.018919 2.444702 8.551458 9.046815 9.930441 10.358313 3.804254 6.154821 10.759804 2.763341 1.382406 2.423491 0.000000 11.579342 12.070067 8.634180 12.672603 3.616657 3.614296 5.026201 7.176322 7.154374 5.080712 8.551134 2.812084 9.214719 9.471064 10.600745 10.822201 4.305806 6.490512 11.337068 2.382706 2.386526 1.392963 1.393553 0.000000 5.614045 2.855481 4.505423 4.510686 6.367326 7.681025 5.399834 2.237395 2.758458 4.181049 2.151418 6.578362 3.382394 1.077793 3.877588 2.141178 5.258610 2.784716 3.389770 7.045772 7.676100 8.391625 8.936371 9.243735 0.000000 5.047670 6.075107 2.253011 6.025845 4.771069 4.477258 1.873241 3.160853 1.021020 2.426009 2.078438 3.902883 2.521214 3.371530 3.907386 4.492856 2.419749 2.021332 4.711522 4.860237 4.712936 6.191460 6.074027 6.696821 3.761882 0.000000 8.296307 7.413078 5.663494 8.534180 2.438537 4.305017 3.171527 2.383836 3.214483 1.013662 4.475723 2.534534 5.594876 5.001846 6.874947 6.391939 2.058145 2.023868 7.209703 2.745898 3.729557 3.984105 4.725876 4.816740 4.557854 3.425184 0.000000 11.905174 11.676808 9.049967 12.625872 2.573471 5.202087 5.617825 6.778494 7.205497 5.039888 8.549894 3.413622 9.403210 9.257567 10.749688 10.619013 4.681017 6.336107 11.301160 2.135152 3.851109 1.082422 3.415211 2.171332 8.868657 6.965380 4.543176 0.000000 11.316277 12.502993 8.415185 12.745178 5.202332 2.569379 5.000618 7.864079 7.411596 5.676692 8.755424 3.412120 9.191581 9.831217 10.551147 11.111902 4.649143 7.010682 11.442343 3.845514 2.134208 3.414323 1.082487 2.170532 9.772405 6.781414 5.669851 4.328053 0.000000 12.635844 13.125897 9.690317 13.754918 4.493227 4.489786 6.085581 8.195792 8.236281 6.141221 9.633175 3.895246 10.292648 10.541864 11.678393 11.897096 5.388821 7.551036 12.419486 3.366496 3.369415 2.145431 2.145978 1.083163 10.291516 7.776400 5.821256 2.502965 2.501432 0.000000 C14H6Cl2F4N2O2 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 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4124,2.7748,.4627;4.9408,-2.5626,-.3535;1.5369,2.147,.2989;5.8365,.2109,.0959;-4.0036,-1.8313,1.3864;-4.199,2.011,-1.3569;-1.9561,1.2482,.1853;-.1239,-2.3974,-.5813;.3122,-.1915,-.0856;-1.8782,-.989,-.2915;1.7111,-.1798,-.0585;-4.026,.0931,.0138;2.323,1.0623,.1479;2.5344,-1.299,-.2122;3.7007,1.2122,.2034;3.9165,-1.1587,-.1596;-2.5343,.1868,-.016;-.4933,-1.259,-.3326;4.5017,.083,.0464;-4.7209,-.889,.7241;-4.8145,1.0506,-.6329;-6.0998,-.9349,.807;-6.1963,1.0411,-.5928;-6.8349,.0409,.1377;2.1002,-2.2724,-.372;-.1701,.6924,.0834;-2.4335,-1.816,-.4793;-6.5745,-1.716,1.3868;-6.7496,1.8034,-1.1261;-7.9168,.0219,.1857; 0.4471145 0.0799914 0.0701593 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= 580 RedAO= T EigKep= 1.46D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 8.64D-07 NBFU= 578 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= 579 579 579 579 579 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2117.28013070070 -2117.28013070 1 2.110893565581e+03 -9.486025384337e+03 3.013863186977e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323880224 LenY= 11323514804 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 4.2243 293.50 0.2899 0.000 95 96 0.70028 -2117.12488984 2 Singlet-A 4.6331 267.61 0.0305 0.000 92 100 0.17478 93 96 0.67771 3 Singlet-A 4.6353 267.48 0.0049 0.000 94 96 0.45755 94 98 0.21211 95 97 0.46216 95 98 -0.13339 4 Singlet-A 4.8673 254.73 0.1647 0.000 88 96 0.22600 91 96 0.38479 92 96 0.49333 94 96 -0.10975 95 97 0.11357 5 Singlet-A 4.8786 254.14 0.0000 0.000 95 99 0.69788 6 Singlet-A 4.9579 250.08 0.0888 0.000 91 96 0.16386 94 96 0.50962 94 98 -0.15040 95 97 -0.40931 7 Singlet-A 5.1462 240.93 0.2060 0.000 91 96 0.49473 92 96 -0.42453 95 98 -0.16294 8 Singlet-A 5.3038 233.76 0.1111 0.000 91 96 0.11392 92 96 -0.13728 94 97 -0.25055 95 97 0.16370 95 98 0.59189 9 Singlet-A 5.3316 232.55 0.0001 0.000 94 99 0.69595 10 Singlet-A 5.5652 222.78 0.0580 0.000 88 96 0.61018 91 96 -0.17286 91 97 -0.12079 91 98 -0.12213 92 96 -0.14584 PT12685.800S 2024-08-22T20:52:09.000 -101.58282 -101.57417 -24.72502 -24.72234 -24.71550 -24.71141 -19.13942 -19.12395 -14.38330 -14.37768 -10.34156 -10.32891 -10.29727 -10.29641 -10.29237 -10.29126 -10.27123 -10.26414 -10.26181 -10.22385 -10.20938 -10.20686 -10.19801 -10.19733 -9.49706 -9.48857 -7.26222 -7.25349 -7.25169 -7.25117 -7.24328 -7.24285 -1.26589 -1.26414 -1.25488 -1.25186 -1.10233 -1.07973 -0.98051 -0.95689 -0.92946 -0.90051 -0.89708 -0.85213 -0.80378 -0.78111 -0.77823 -0.76421 -0.71177 -0.68211 -0.65606 -0.65388 -0.64465 -0.61432 -0.60070 -0.59415 -0.58870 -0.56248 -0.55297 -0.54851 -0.53677 -0.51831 -0.51610 -0.51367 -0.50156 -0.49930 -0.49215 -0.48800 -0.48522 -0.48355 -0.47637 -0.46781 -0.46213 -0.46112 -0.44679 -0.43605 -0.42160 -0.41359 -0.41205 -0.40787 -0.40255 -0.39076 -0.38504 -0.37979 -0.36932 -0.34519 -0.33580 -0.32126 -0.31871 -0.31308 -0.30547 -0.28433 -0.27228 -0.26959 -0.24973 -0.07554 -0.04660 -0.03837 -0.03527 -0.02907 -0.00895 -0.00294 0.00810 0.01036 0.01498 0.02343 0.02886 0.03033 0.03695 0.04216 0.04426 0.04975 0.05127 0.05494 0.05583 0.05987 0.06608 0.07201 0.07302 0.07775 0.07984 0.08706 0.09065 0.09160 0.09765 0.10320 0.10498 0.10739 0.10773 0.11275 0.11559 0.11884 0.12270 0.12702 0.13028 0.13296 0.13828 0.14093 0.14548 0.14914 0.15073 0.15537 0.16054 0.16095 0.16342 0.16641 0.17059 0.17399 0.17531 0.17714 0.17981 0.18143 0.18433 0.18967 0.19405 0.19620 0.19744 0.20230 0.20655 0.20849 0.21462 0.21669 0.21997 0.22207 0.22615 0.22917 0.23153 0.23579 0.23881 0.24238 0.24676 0.24682 0.25097 0.25611 0.25901 0.26133 0.26233 0.26865 0.27403 0.27621 0.27975 0.28690 0.28940 0.29464 0.29702 0.30094 0.30740 0.30928 0.31685 0.31884 0.32319 0.32724 0.33172 0.34033 0.34160 0.34480 0.35101 0.35135 0.35417 0.35751 0.35908 0.36395 0.37133 0.37253 0.37499 0.37885 0.38302 0.38640 0.38941 0.39497 0.40082 0.41512 0.41936 0.42155 0.42687 0.42973 0.43754 0.44338 0.45127 0.45444 0.46104 0.46405 0.46953 0.47389 0.48314 0.49957 0.50636 0.50858 0.51808 0.51985 0.52199 0.52513 0.52883 0.53243 0.54141 0.54986 0.56854 0.57783 0.58109 0.58354 0.59174 0.59303 0.60337 0.60761 0.61302 0.62180 0.62440 0.62706 0.62906 0.64208 0.65412 0.65786 0.66229 0.67319 0.68157 0.68720 0.69479 0.69603 0.70373 0.70992 0.71436 0.71683 0.73114 0.73958 0.75159 0.75461 0.75868 0.78859 0.80373 0.81181 0.81807 0.83164 0.83271 0.83580 0.83667 0.84022 0.84241 0.84533 0.84827 0.84934 0.85209 0.85844 0.86741 0.88214 0.88586 0.89883 0.90170 0.90663 0.91964 0.92424 0.93270 0.94055 0.95269 0.95427 0.96271 0.96401 0.97772 0.99942 1.00317 1.00667 1.01166 1.02208 1.02797 1.02976 1.04141 1.05710 1.05984 1.06999 1.08784 1.09376 1.11656 1.12837 1.14798 1.15637 1.16436 1.16689 1.17466 1.18098 1.18666 1.18905 1.19827 1.21787 1.22035 1.22496 1.23204 1.23952 1.25251 1.26166 1.28168 1.28628 1.28805 1.29108 1.31361 1.32491 1.36645 1.37804 1.40551 1.42214 1.42622 1.42788 1.42965 1.43149 1.43717 1.45269 1.46352 1.47161 1.47291 1.49000 1.50098 1.51575 1.52933 1.53557 1.54059 1.54881 1.55170 1.55373 1.56302 1.56769 1.57790 1.59121 1.60298 1.62136 1.62674 1.63808 1.64252 1.64852 1.65846 1.67483 1.69525 1.73024 1.73290 1.74071 1.74943 1.75017 1.77415 1.78161 1.80177 1.81199 1.82166 1.84552 1.84848 1.85112 1.86849 1.87334 1.87679 1.88817 1.89793 1.92346 1.93655 1.95038 1.95741 1.96760 1.98894 1.99005 1.99549 2.00941 2.02154 2.03507 2.04424 2.05495 2.07458 2.09802 2.13301 2.13873 2.15452 2.16534 2.20263 2.21322 2.22946 2.23782 2.25213 2.26522 2.26987 2.27943 2.28429 2.28549 2.30541 2.31802 2.32647 2.35304 2.36433 2.40109 2.41266 2.42064 2.43744 2.44297 2.44706 2.47510 2.53062 2.55272 2.57248 2.60165 2.61779 2.62791 2.64611 2.68105 2.68933 2.69304 2.70507 2.71906 2.72584 2.73246 2.74622 2.74929 2.75548 2.76061 2.76375 2.77623 2.78851 2.80287 2.83601 2.85192 2.86344 2.86541 2.88566 2.90088 2.91664 2.93043 2.94300 2.95406 2.97422 3.02201 3.04837 3.06551 3.07157 3.09945 3.12248 3.13077 3.14179 3.15191 3.17262 3.17968 3.21516 3.24517 3.26982 3.31261 3.33023 3.33411 3.33892 3.36080 3.37558 3.39206 3.45474 3.51999 3.53601 3.56989 3.60939 3.61665 3.64161 3.67163 3.70321 3.75572 3.75926 3.77409 3.77496 3.77992 3.78146 3.81168 3.85098 3.85883 3.87520 3.88594 3.90168 3.95651 3.95829 3.96297 3.96536 3.97904 3.98841 4.00844 4.02486 4.06698 4.08649 4.09562 4.10394 4.11391 4.11986 4.28215 4.68127 4.79642 4.80968 4.82911 4.84294 4.86234 4.86397 4.88623 4.96551 5.04825 5.06955 5.17939 5.26830 5.33615 5.75209 5.83758 6.30325 6.30873 6.32085 6.33693 6.43459 6.46600 6.46695 6.47750 6.69548 6.70669 6.76860 6.77620 9.76665 9.78693 23.39826 23.50461 23.82005 23.83031 23.84344 23.84735 23.88678 23.94293 23.97343 23.99874 24.02904 24.06801 24.10155 24.16617 25.81247 25.83380 26.10790 26.21197 26.60878 26.72669 35.58872 35.64964 50.00062 50.02387 66.78048 66.78345 66.78570 66.79366 215.75863 215.78221 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 Cl Cl F F F F O O N N C C C C C C C C C C C C C C H H H H H H 0.350227 0.354815 -0.177110 -0.154404 -0.169129 -0.171641 -0.375543 -0.430919 -0.344442 -0.233761 -0.509449 2.191484 -1.045223 0.104159 1.395591 1.192304 -0.237984 0.537693 -1.769465 -1.241318 -1.022059 0.296904 0.307002 -0.388889 0.216955 0.389942 0.387979 0.179146 0.179137 0.187999 -0.00000 -9.5364 -1.0730 0.0443 9.5967 -109.5687 -162.1439 -148.9452 7.7655 0.1826 -1.9746 30.6505 -21.9246 -8.7259 7.7655 0.1826 -1.9746 -533.6923 24.4810 2.8974 2.8964 -9.3838 5.3229 10.2811 6.1193 4.6060 5.2620 -12173.3814 -2361.5955 -399.2357 63.1859 -58.2672 56.2374 -23.2695 10.2098 -19.9088 -2754.5756 -2515.9102 -463.2914 -90.0859 6.2408 20.1300 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum Teflubenzuron CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2117.2801307 RMSD=4.201e-09 PG=C01 [X(C14H6Cl2F4N2O2)] 0 4.3394164426 -2.7498524887 -0.4174043011 0 4.8458411829 2.6079636696 0.2682036272 0 1.4617441643 -2.131901571 -0.2550047655 0 5.7528161956 -0.1712694317 -0.1189077352 0 -4.102924667 1.7929909894 -1.4111443065 0 -4.2670814335 -1.9832974601 1.4243226969 0 -2.0349838515 -1.2470650096 -0.1463781022 0 -0.2169112339 2.4244236765 0.5239707827 0 0.2275553784 0.2093502828 0.0792004525 0 -1.9657177624 1.0012276267 0.2763200018 0 1.6263776568 0.2036409541 0.0457079429 0 -4.1096779584 -0.0979960937 0.0072441577 0 2.2432977994 -1.0402143291 -0.1337643182 0 2.4449090957 1.330044475 0.168651616 0 3.6214354278 -1.1849001311 -0.1921634334 0 3.8274409895 1.195020234 0.1128696566 0 -2.6174015524 -0.1839339631 0.0322148873 0 -0.5819609731 1.2786985773 0.3043875044 0 4.4176865452 -0.0484614442 -0.066077397 0 -4.8126089459 0.8634875808 -0.7230757792 0 -4.8904755147 -1.043390798 0.6804468385 0 -6.1920926819 0.9008856817 -0.8005012492 0 -6.2724684368 -1.0413777581 0.6467238148 0 -6.9193075453 -0.0620218863 -0.1045756709 0 2.0067488566 2.3049624391 0.3071726148 0 -0.2512302101 -0.6806412998 -0.0662686489 0 -2.5241175698 1.8298338795 0.4469394629 0 -6.6732019854 1.6656429755 -1.3965860345 0 -6.819654145 -1.7933386929 1.2007285223 0 -8.0015306034 -0.0493092846 -0.1478604375 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C14H6Cl2F4N2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3394,-2.7499,-.4174;4.8458,2.608,.2682;1.4617,-2.1319,-.255;5.7528,-.1713,-.1189;-4.1029,1.793,-1.4111;-4.2671,-1.9833,1.4243;-2.035,-1.2471,-.1464;-.2169,2.4244,.524;.2276,.2094,.0792;-1.9657,1.0012,.2763;1.6264,.2036,.0457;-4.1097,-.098,.0072;2.2433,-1.0402,-.1338;2.4449,1.33,.1687;3.6214,-1.1849,-.1922;3.8274,1.195,.1129;-2.6174,-.1839,.0322;-.582,1.2787,.3044;4.4177,-.0485,-.0661;-4.8126,.8635,-.7231;-4.8905,-1.0434,.6804;-6.1921,.9009,-.8005;-6.2725,-1.0414,.6467;-6.9193,-.062,-.1046;2.0067,2.305,.3072;-.2512,-.6806,-.0663;-2.5241,1.8298,.4469;-6.6732,1.6656,-1.3966;-6.8197,-1.7933,1.2007;-8.0015,-.0493,-.1479; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Teflubenzuron CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 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 1150 A 1006 A 1006 1492 1150 95 95 2244.0182105398 30 30 30 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 -0.0315804005 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.425193 0.000000 2.947751 5.847408 0.000000 2.955654 2.948999 4.719735 0.000000 9.638364 9.141378 6.907024 10.132316 0.000000 8.834669 10.269452 5.971739 10.298706 4.725164 0.000000 6.554754 7.898030 3.608579 7.861801 3.888181 2.826906 0.000000 6.958408 5.072531 4.917803 6.541297 4.386853 6.053306 4.151456 0.000000 5.090275 5.207459 2.667654 5.541897 4.845834 5.178689 2.700206 2.302590 0.000000 7.369299 6.998500 4.674003 7.817079 2.835856 3.939743 2.288731 2.268291 2.340165 0.000000 4.037100 4.024328 2.360570 4.146704 6.121549 6.435537 3.942970 2.925462 1.399235 3.686798 0.000000 8.865656 9.359041 5.936859 9.863573 2.363832 2.363736 2.376618 4.667252 4.348705 2.424306 5.744110 0.000000 2.719748 4.499335 1.348075 3.615523 7.066349 6.760331 4.283298 4.299879 2.381173 4.695899 1.399992 6.424014 0.000000 4.536318 2.721665 3.623695 3.644020 6.751607 7.589846 5.177855 2.899863 2.486084 4.424177 1.397817 6.710288 2.397964 0.000000 1.736464 4.012097 2.359031 2.361270 8.367765 8.091920 5.656946 5.317233 3.679130 6.017883 2.442311 7.809689 1.386942 2.799884 0.000000 4.013145 1.748621 4.098812 2.372243 8.097585 8.794482 6.356022 4.247025 3.732540 5.798703 2.414958 8.042444 2.750747 1.390229 2.408216 0.000000 7.428554 7.971849 4.529515 8.371591 2.863267 2.810181 1.225297 3.578786 2.872396 1.374368 4.261462 1.494957 4.938336 5.285616 6.322608 6.591207 0.000000 6.400794 5.588317 4.015202 6.512372 3.950282 5.047275 2.948550 1.222360 1.359975 1.411581 2.469701 3.798469 3.681226 3.030347 4.897389 4.414352 2.521188 0.000000 2.725265 2.711393 3.621327 1.341806 8.820486 9.021645 6.563540 5.286096 4.200568 6.478189 2.804899 8.527824 2.390841 2.418104 1.393344 1.388041 7.037079 5.186046 0.000000 9.844249 9.864659 6.968425 10.633153 1.356859 3.607368 3.535847 5.011196 5.145367 3.020357 6.518203 1.397115 7.331929 7.326965 8.695451 8.686724 2.546859 4.373381 9.298476 0.000000 9.450301 10.406642 6.512344 10.708838 3.611101 1.351072 2.979758 5.821720 5.303310 3.591377 6.665385 1.398792 7.180089 7.726771 8.557693 9.018575 2.515102 4.908851 9.390903 2.368992 0.000000 11.152907 11.220171 8.250853 12.012283 2.352309 4.119954 4.724735 6.306995 6.516439 4.362552 7.894979 2.446767 8.681487 8.701795 10.051165 10.065377 3.827358 5.730366 10.677455 1.382161 2.769048 0.000000 10.801081 11.708022 7.862595 12.081008 4.120120 2.348074 4.315970 6.978296 6.643547 4.780956 8.018919 2.444702 8.551458 9.046815 9.930441 10.358313 3.804254 6.154821 10.759804 2.763341 1.382406 2.423491 0.000000 11.579342 12.070067 8.634180 12.672603 3.616657 3.614296 5.026201 7.176322 7.154374 5.080712 8.551134 2.812084 9.214719 9.471064 10.600745 10.822201 4.305806 6.490512 11.337068 2.382706 2.386526 1.392963 1.393553 0.000000 5.614045 2.855481 4.505423 4.510686 6.367326 7.681025 5.399834 2.237395 2.758458 4.181049 2.151418 6.578362 3.382394 1.077793 3.877588 2.141178 5.258610 2.784716 3.389770 7.045772 7.676100 8.391625 8.936371 9.243735 0.000000 5.047670 6.075107 2.253011 6.025845 4.771069 4.477258 1.873241 3.160853 1.021020 2.426009 2.078438 3.902883 2.521214 3.371530 3.907386 4.492856 2.419749 2.021332 4.711522 4.860237 4.712936 6.191460 6.074027 6.696821 3.761882 0.000000 8.296307 7.413078 5.663494 8.534180 2.438537 4.305017 3.171527 2.383836 3.214483 1.013662 4.475723 2.534534 5.594876 5.001846 6.874947 6.391939 2.058145 2.023868 7.209703 2.745898 3.729557 3.984105 4.725876 4.816740 4.557854 3.425184 0.000000 11.905174 11.676808 9.049967 12.625872 2.573471 5.202087 5.617825 6.778494 7.205497 5.039888 8.549894 3.413622 9.403210 9.257567 10.749688 10.619013 4.681017 6.336107 11.301160 2.135152 3.851109 1.082422 3.415211 2.171332 8.868657 6.965380 4.543176 0.000000 11.316277 12.502993 8.415185 12.745178 5.202332 2.569379 5.000618 7.864079 7.411596 5.676692 8.755424 3.412120 9.191581 9.831217 10.551147 11.111902 4.649143 7.010682 11.442343 3.845514 2.134208 3.414323 1.082487 2.170532 9.772405 6.781414 5.669851 4.328053 0.000000 12.635844 13.125897 9.690317 13.754918 4.493227 4.489786 6.085581 8.195792 8.236281 6.141221 9.633175 3.895246 10.292648 10.541864 11.678393 11.897096 5.388821 7.551036 12.419486 3.366496 3.369415 2.145431 2.145978 1.083163 10.291516 7.776400 5.821256 2.502965 2.501432 0.000000 C14H6Cl2F4N2O2 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 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4124,2.7748,.4627;4.9408,-2.5626,-.3535;1.5369,2.147,.2989;5.8365,.2109,.0959;-4.0036,-1.8313,1.3864;-4.199,2.011,-1.3569;-1.9561,1.2482,.1853;-.1239,-2.3974,-.5813;.3122,-.1915,-.0856;-1.8782,-.989,-.2915;1.7111,-.1798,-.0585;-4.026,.0931,.0138;2.323,1.0623,.1479;2.5344,-1.299,-.2122;3.7007,1.2122,.2034;3.9165,-1.1587,-.1596;-2.5343,.1868,-.016;-.4933,-1.259,-.3326;4.5017,.083,.0464;-4.7209,-.889,.7241;-4.8145,1.0506,-.6329;-6.0998,-.9349,.807;-6.1963,1.0411,-.5928;-6.8349,.0409,.1377;2.1002,-2.2724,-.372;-.1701,.6924,.0834;-2.4335,-1.816,-.4793;-6.5745,-1.716,1.3868;-6.7496,1.8034,-1.1261;-7.9168,.0219,.1857; 0.4471145 0.0799914 0.0701593 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= 1006 RedAO= T EigKep= 1.08D-06 NBF= 1006 NBsUse= 1002 1.00D-06 EigRej= 9.09D-07 NBFU= 1002 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= 1092 1092 1092 1092 1092 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2117.28233362248 -2117.37137613439 -0.089042511911 -2117.37128359044 0.000092543946 -2117.37200166634 -0.000718075894 -2117.37210897523 -0.000107308896 -2117.37211287206 -0.000003896828 -2117.37211395382 -0.000001081758 -2117.37211402023 -0.000000066407 -2117.37211403004 -0.000000009818 -2117.37211403032 -0.000000000279 -2117.37211403046 -0.000000000133 -2117.37211403015 0.000000000301 -2117.37211403053 -0.000000000380 -2117.37211403 13 2.110442133572e+03 -9.486314825704e+03 3.014512077023e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321956708 LenY= 11320633058 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. PT12255.700S 2024-08-22T21:18:02.000 -101.58000 -101.57139 -24.72401 -24.72119 -24.71486 -24.71090 -19.13709 -19.12174 -14.38058 -14.37470 -10.33717 -10.32487 -10.29351 -10.29290 -10.28947 -10.28835 -10.26738 -10.26043 -10.25797 -10.22090 -10.20643 -10.20470 -10.19534 -10.19468 -9.49435 -9.48590 -7.25874 -7.25006 -7.24942 -7.24888 -7.24103 -7.24059 -1.26176 -1.25985 -1.25125 -1.24834 -1.09750 -1.07474 -0.97652 -0.95328 -0.92504 -0.89622 -0.89378 -0.84835 -0.80066 -0.77749 -0.77542 -0.76087 -0.70828 -0.67870 -0.65312 -0.65094 -0.64174 -0.61104 -0.59750 -0.59140 -0.58603 -0.55965 -0.55021 -0.54546 -0.53384 -0.51555 -0.51446 -0.51128 -0.50041 -0.49810 -0.48987 -0.48703 -0.48369 -0.48119 -0.47340 -0.46530 -0.46022 -0.45926 -0.44380 -0.43423 -0.41913 -0.41194 -0.41052 -0.40480 -0.40030 -0.38864 -0.38389 -0.37873 -0.36798 -0.34360 -0.33423 -0.31928 -0.31746 -0.31182 -0.30342 -0.28292 -0.27075 -0.26780 -0.24778 -0.07413 -0.04667 -0.03748 -0.03468 -0.02785 -0.00788 -0.00357 0.00676 0.00870 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1.10316 1.10710 1.11206 1.12303 1.12595 1.12789 1.13034 1.13715 1.14363 1.14713 1.15134 1.15259 1.15489 1.16350 1.16861 1.16910 1.17128 1.17762 1.18463 1.18566 1.18946 1.19725 1.20073 1.20888 1.21610 1.22694 1.23104 1.23617 1.23750 1.24543 1.24706 1.25441 1.25976 1.26646 1.27297 1.27341 1.27810 1.28250 1.28562 1.29160 1.29765 1.30107 1.30274 1.30554 1.30827 1.31014 1.31562 1.32173 1.32602 1.33188 1.33861 1.34130 1.34626 1.35021 1.35959 1.36587 1.37216 1.37410 1.38114 1.38912 1.39092 1.39345 1.40019 1.40309 1.41242 1.41480 1.42302 1.42945 1.43537 1.43722 1.44090 1.44705 1.45123 1.45985 1.46222 1.47336 1.47730 1.47830 1.48485 1.48725 1.49565 1.49714 1.50316 1.50720 1.50844 1.50999 1.51690 1.52330 1.52709 1.53217 1.53408 1.54218 1.54446 1.54967 1.55326 1.56182 1.56379 1.57412 1.58773 1.59540 1.60163 1.60720 1.62098 1.62529 1.63992 1.64810 1.67140 1.67432 1.68997 1.70063 1.70671 1.70910 1.72184 1.72880 1.74271 1.75160 1.75572 1.77741 1.78863 1.80135 1.81024 1.81909 1.82880 1.83071 1.84049 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7.12033 7.13777 7.14898 7.17292 7.21086 7.21505 7.22579 7.23780 7.24803 7.26281 7.27664 7.27997 7.29442 7.30287 7.30755 7.31718 7.32885 7.33814 7.34361 7.35565 7.36437 7.40688 7.42240 7.44075 7.44620 7.47888 7.50889 7.51427 7.52048 7.52500 7.56223 7.57596 7.58031 7.58245 7.59700 7.60701 7.61660 7.63243 7.65947 7.67669 7.72007 7.72439 7.72681 7.73567 7.74527 7.74920 7.81207 7.82472 7.91385 7.92452 7.95808 7.96064 7.97778 8.05168 8.06297 8.07466 8.13431 8.16500 8.20242 8.20737 8.24120 8.28664 8.31933 8.32928 8.33303 8.35836 8.40051 8.47800 8.48781 8.51437 8.77271 8.85340 8.87315 8.98943 9.34845 9.35585 10.03317 10.14808 10.32085 10.34049 10.55423 10.64155 10.77316 10.82939 11.09999 11.26333 11.39208 11.49169 14.37905 14.40214 14.47440 14.49346 14.65047 14.66488 14.84449 14.87209 15.07394 15.09630 19.30582 19.32359 19.32438 19.33597 19.34176 19.35716 19.35901 19.36810 19.37528 19.37820 19.37905 19.38724 19.47331 19.48496 19.48905 19.48990 19.72109 19.73101 19.74748 19.75198 23.98215 24.08266 24.88844 24.93123 24.97144 24.99496 25.10115 25.17825 25.33540 25.36037 25.36317 25.42279 25.74340 25.78668 26.01300 26.14408 26.95289 27.25799 28.16188 28.28543 36.10719 36.16411 50.43080 50.46466 67.00786 67.02118 67.02345 67.02637 216.04068 216.16855 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 Cl Cl F F F F O O N N C C C C C C C C C C C C C C H H H H H H -0.213090 -0.246886 -0.575251 -0.521607 -0.565229 -0.574851 -0.808509 -0.828717 -1.042236 -0.833030 0.598136 1.526468 -0.105437 -0.132247 1.550552 0.972042 0.826602 1.467992 -1.098177 -0.085056 -0.290116 -0.220177 -0.165381 -0.029263 0.201626 0.404406 0.282543 0.172244 0.170741 0.161907 -0.00000 -9.3738 -0.9403 0.0721 9.4211 -109.9371 -161.1882 -148.0365 7.8267 0.1771 -2.1711 29.7835 -21.4676 -8.3159 7.8267 0.1771 -2.1711 -515.4751 25.3726 2.9366 1.1839 -8.2343 5.5018 10.0984 6.1023 4.6704 5.5040 -12181.0190 -2353.0328 -395.8550 68.1629 -56.0470 56.0453 -25.1064 10.2333 -20.6332 -2752.1139 -2504.8026 -460.1725 -91.1599 6.0571 20.3095 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-22T00:00:00.000 0 Single Point Teflubenzuron CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2117.372114 RMSD=1.529e-09 Dipole=-3.6897819,0.3517446,-0.0196827 Quadrupole=22.1968373,-16.0864136,-6.1104238,-5.6466359,-0.1200754,-1.3510544 PG=C01 [X(C14H6Cl2F4N2O2)] 0 4.3394164426 -2.7498524887 -0.4174043011 0 4.8458411829 2.6079636696 0.2682036272 0 1.4617441643 -2.131901571 -0.2550047655 0 5.7528161956 -0.1712694317 -0.1189077352 0 -4.102924667 1.7929909894 -1.4111443065 0 -4.2670814335 -1.9832974601 1.4243226969 0 -2.0349838515 -1.2470650096 -0.1463781022 0 -0.2169112339 2.4244236765 0.5239707827 0 0.2275553784 0.2093502828 0.0792004525 0 -1.9657177624 1.0012276267 0.2763200018 0 1.6263776568 0.2036409541 0.0457079429 0 -4.1096779584 -0.0979960937 0.0072441577 0 2.2432977994 -1.0402143291 -0.1337643182 0 2.4449090957 1.330044475 0.168651616 0 3.6214354278 -1.1849001311 -0.1921634334 0 3.8274409895 1.195020234 0.1128696566 0 -2.6174015524 -0.1839339631 0.0322148873 0 -0.5819609731 1.2786985773 0.3043875044 0 4.4176865452 -0.0484614442 -0.066077397 0 -4.8126089459 0.8634875808 -0.7230757792 0 -4.8904755147 -1.043390798 0.6804468385 0 -6.1920926819 0.9008856817 -0.8005012492 0 -6.2724684368 -1.0413777581 0.6467238148 0 -6.9193075453 -0.0620218863 -0.1045756709 0 2.0067488566 2.3049624391 0.3071726148 0 -0.2512302101 -0.6806412998 -0.0662686489 0 -2.5241175698 1.8298338795 0.4469394629 0 -6.6732019854 1.6656429755 -1.3965860345 0 -6.819654145 -1.7933386929 1.2007285223 0 -8.0015306034 -0.0493092846 -0.1478604375