Gaussian 16 GINC-HAMILTON30 APULGAR Optimization Novaluron CONF39 octanol EM64L-G16RevC.01 2-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 123 123 766 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C17H9ClF8N2O4)] C1[X(C17H9ClF8N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.6331255999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;8;9;14;15;10;11;12;13;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2349,-1.0138,2.7134;3.7454,1.522,1.1674;3.8255,1.5728,-1.011;5.8383,-.2552,1.2429;-6.7875,-1.6759,1.1597;-6.4543,1.9422,-1.879;8.0799,-.4489,-.5561;7.4337,1.1031,-1.9235;7.2924,-.9867,-2.5155;3.3755,-.3851,.0225;5.8903,-.2584,-1.0254;-2.7952,-.7431,2.3354;-4.3713,.3068,-1.3586;-2.2145,-.1775,.1703;-4.4516,-.2717,.8566;1.9812,-.2908,.0892;-.8126,-.2342,.2045;4.0764,.7837,.0738;1.317,-.5901,1.2795;1.2455,.0307,-1.0484;-.0741,-.568,1.3497;-.1408,.0624,-.9936;5.5785,.4885,.1242;-6.524,.1205,-.3633;-3.0843,-.4204,1.1862;-5.0315,.0568,-.348;-7.3583,-.7462,.3586;-7.1833,1.0579,-1.1772;-8.7413,-.7114,.2894;-8.5651,1.1376,-1.2681;-9.3414,.2421,-.5329;7.1673,-.1438,-1.4939;1.772,.2485,-1.97;-.5744,-.8036,2.2768;-.7092,.3141,-1.8839;6.1357,1.4278,.1721;-2.6512,.0826,-.716;-5.0509,-.4748,1.6476;-9.319,-1.4221,.8689;-9.0079,1.8936,-1.9062;-10.4232,.2893,-.5993; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6497918/Gau-1868791.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6497918/" oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G15_insecti chk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G15_insecticid #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=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 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,14=-2,25=1,30=1,70=32205,71=1,72=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 Novaluron CONF39 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 19 19 19 19 19 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 6 7 8 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 27 28 29 29 30 30 31 19 18 18 23 27 28 32 32 32 16 18 23 32 25 26 17 25 37 25 26 38 19 20 21 22 23 21 22 33 34 35 36 26 27 28 29 30 31 39 31 40 41 1.7545 1.3604 1.3647 1.3683 1.3534 1.3438 1.3437 1.3454 1.3303 1.399 1.3639 1.406 1.365 1.2281 1.2328 1.4035 1.3594 1.0217 1.4143 1.3766 1.0129 1.3956 1.3924 1.4029 1.4053 1.5316 1.3931 1.3877 1.0835 1.0794 1.0858 1.0932 1.4939 1.403 1.4057 1.3852 1.3871 1.3948 1.0838 1.3946 1.0838 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 16 23 17 17 25 25 25 26 10 10 19 14 14 21 2 2 2 3 3 10 1 1 16 16 16 22 17 17 19 17 17 20 4 4 4 11 11 18 26 26 27 12 12 14 13 13 15 5 5 24 6 6 24 27 27 31 28 28 31 29 29 30 7 7 7 8 8 9 10 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 18 32 25 37 37 26 38 38 19 20 20 21 22 22 3 10 23 10 23 23 16 21 21 22 33 33 19 34 34 20 35 35 11 18 36 18 36 36 27 28 28 14 15 15 15 24 24 24 29 29 24 30 30 31 39 39 31 40 40 30 41 41 8 9 11 9 11 11 116.9117 116.3284 127.8576 117.2901 114.8509 129.5154 111.6419 118.8121 120.0394 120.2105 119.6585 123.7331 116.6238 119.6429 106.2897 111.7321 108.4687 111.7855 108.5363 109.8824 119.9873 119.0199 120.9912 120.0589 118.9827 120.9575 119.2256 120.6002 120.1741 120.4205 119.8516 119.7275 109.7359 108.5348 109.5344 107.0375 112.2906 109.614 124.2269 120.1988 115.5275 126.5559 118.2546 115.1887 122.6901 121.1993 116.1013 118.5594 117.9012 123.5372 119.1238 117.9323 122.9249 118.4372 119.2748 122.2878 118.886 119.0511 122.0628 120.6827 119.6577 119.6593 107.3836 109.1599 112.1337 108.8703 111.8782 107.3578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 18 18 16 16 16 32 32 32 23 23 23 25 25 37 37 17 17 37 37 26 26 38 38 25 25 38 38 10 10 20 20 10 10 19 19 14 14 22 22 14 14 21 21 2 2 2 3 3 3 10 10 10 1 1 16 16 16 16 33 33 27 27 28 28 26 26 28 28 26 26 27 27 5 5 24 24 6 6 24 24 27 27 39 39 28 28 40 40 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 16 16 18 18 18 23 23 23 32 32 32 17 17 17 17 25 25 25 25 25 25 25 25 26 26 26 26 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 19 20 2 3 23 4 18 36 7 8 9 21 22 21 22 12 15 12 15 12 14 12 14 13 24 13 24 1 21 1 21 22 33 22 33 19 34 19 34 20 35 20 35 4 11 36 4 11 36 4 11 36 17 34 17 34 17 35 17 35 13 15 13 15 5 29 5 29 6 30 6 30 31 39 31 39 31 40 31 40 30 41 30 41 29 41 29 41 -102.7027 80.7872 54.1572 -64.8219 174.6076 -89.923 152.4858 32.15 55.81 -64.9138 175.7014 0.0757 179.9142 179.6174 -0.5441 -0.262 179.3989 -179.8132 -0.1522 -178.8627 1.4465 -0.9327 179.3765 -1.6208 179.4725 -179.4249 1.6684 2.7923 -176.7445 179.3217 -0.2151 176.9945 -2.6806 0.4711 -179.204 -179.7197 0.1518 0.4465 -179.682 179.9598 -0.2892 -0.1947 179.5562 62.387 -179.2375 -57.208 177.4675 -64.157 57.8725 -60.0181 58.3574 -179.6131 -179.7855 0.3424 -0.2444 179.8836 -0.2674 179.9814 179.4012 -0.3501 144.287 -36.7888 -33.1124 145.8119 2.3342 -177.1215 179.8434 0.3877 -3.7681 177.8491 178.6146 0.2318 -179.9901 -0.1711 -0.531 179.288 -179.0796 0.8288 -0.6786 179.2298 0.0557 -179.7872 -179.7576 0.3996 0.5237 -179.6334 -179.3818 0.461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 798 A 766 A 1241 798 3357.4992607391 41 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= 766 RedAO= T EigKep= 1.33D-06 NBF= 766 NBsUse= 764 1.00D-06 EigRej= 6.99D-07 NBFU= 764 Berny optimization. local minimum Step number 52 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00389 0.00534 0.00764 0.01050 0.01147 0.01462 0.01624 0.01725 0.01822 0.01875 0.01983 0.02036 0.02093 0.02118 0.02124 0.02144 0.02160 0.02161 0.02190 0.02202 0.02216 0.02225 0.02251 0.02264 0.02355 0.02567 0.02755 0.03204 0.03585 0.05329 0.05462 0.06410 0.07786 0.08395 0.09387 0.12232 0.15097 0.15505 0.15888 0.15951 0.16001 0.16005 0.16017 0.16237 0.16503 0.17137 0.18208 0.18973 0.20914 0.21041 0.21783 0.22304 0.22589 0.23030 0.23113 0.23472 0.23649 0.23806 0.24659 0.24699 0.24811 0.24939 0.25054 0.25145 0.25191 0.25398 0.25482 0.25813 0.26588 0.29177 0.29726 0.30136 0.30589 0.32426 0.33299 0.34755 0.35343 0.35403 0.35536 0.35575 0.35602 0.35665 0.38632 0.40515 0.41213 0.41792 0.42513 0.42768 0.43466 0.43950 0.44623 0.45484 0.45784 0.46072 0.46142 0.46306 0.46620 0.47228 0.47542 0.47626 0.49099 0.49538 0.50058 0.50199 0.51585 0.52910 0.53450 0.55306 0.56043 0.56260 0.56866 0.59471 0.59918 0.62627 0.88930 0.91930 -2.55955191e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.31236 2.57981 2.58778 2.59485 2.56387 2.55447 2.54177 2.54508 2.51517 2.65094 2.55712 2.65286 2.56951 2.31257 2.31664 2.65661 2.56245 1.92685 2.67511 2.59251 1.91466 2.63029 2.62581 2.64438 2.65162 2.90702 2.62936 2.61803 2.04514 2.03676 2.04875 2.06170 2.82808 2.63968 2.64244 2.61241 2.61245 2.63231 2.04559 2.63359 2.04563 2.04686 2.06489 2.05304 2.23485 2.03594 2.01239 2.26690 1.95399 2.06211 2.09333 2.09584 2.09140 2.16066 2.03432 2.08817 1.84118 1.95770 1.89099 1.95847 1.88971 1.92225 2.09880 2.07521 2.10909 2.09404 2.08130 2.10783 2.08211 2.10996 2.09111 2.10139 2.09296 2.08880 1.90893 1.89731 1.90156 1.86833 1.96933 1.91709 2.15415 2.10612 2.02155 2.20651 2.06395 2.01272 2.15512 2.11709 2.01093 2.06363 2.06633 2.15304 2.06768 2.06675 2.14844 2.06536 2.08657 2.13125 2.06890 2.08515 2.12913 2.10897 2.08709 2.08713 1.87000 1.89838 1.96395 1.89553 1.95954 1.87493 -1.79653 1.42285 0.96797 -1.10111 3.07557 -1.57367 2.65684 0.54584 1.02919 -1.08226 3.11813 0.01473 -3.13596 -3.12992 0.00258 0.01182 -3.13334 -3.12676 0.01127 -3.11401 0.03084 0.00602 -3.13231 -0.05867 3.09182 3.10559 -0.02709 0.04781 -3.07981 3.11182 -0.01581 3.08296 -0.05205 0.01907 -3.11594 3.14028 0.00166 0.00805 -3.13057 -3.13765 -0.00460 -0.00475 3.12830 1.08162 -3.14129 -0.99750 3.07031 -1.15260 0.99120 -1.06556 0.99470 3.13850 -3.12563 0.01302 0.00219 3.14084 -0.00887 3.14124 3.12604 -0.00703 2.26225 -0.88803 -0.82086 2.31204 0.04022 -3.07980 3.12593 0.00592 -0.07412 3.09503 3.12169 0.00766 -3.13191 0.00529 -0.01193 3.12528 -3.12853 0.01202 -0.01448 3.12607 0.00466 -3.13705 -3.13243 0.00905 0.00797 -3.13351 -3.13255 0.00915 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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-0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00010 -0.00008 -0.00002 0.00000 0.00002 -0.00009 -0.00012 -0.00010 -0.00004 -0.00002 -0.00001 -0.00010 -0.00009 0.00002 0.00003 0.00004 0.00001 -0.00008 -0.00011 0.00016 0.00019 0.00006 0.00009 -0.00008 -0.00008 0.00002 0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00004 0.00002 0.00002 0.00004 0.00002 -0.00000 0.00002 -0.00000 0.00003 -0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00009 0.00009 0.00002 0.00004 -0.00005 -0.00003 0.00000 -0.00004 0.00007 0.00003 0.00003 0.00003 0.00001 0.00001 -0.00005 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00013 0.00014 0.00014 0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00075 -0.00067 -0.00054 -0.00046 0.00007 0.00006 -0.00013 -0.00015 0.00004 0.00005 0.00007 0.00008 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00004 0.00005 -0.00004 -0.00002 -0.00006 -0.00006 0.00001 0.00001 0.00010 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00003 0.00002 0.00004 0.00002 0.00002 0.00002 -0.00000 -0.00000 0.00015 0.00018 0.00018 0.00021 -0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00001 3.31236 2.57982 2.58777 2.59486 2.56387 2.55448 2.54178 2.54508 2.51517 2.65095 2.55712 2.65286 2.56952 2.31257 2.31664 2.65662 2.56246 1.92684 2.67511 2.59253 1.91466 2.63029 2.62581 2.64439 2.65163 2.90702 2.62936 2.61803 2.04515 2.03676 2.04875 2.06170 2.82809 2.63969 2.64244 2.61242 2.61245 2.63231 2.04559 2.63359 2.04564 2.04686 2.06487 2.05305 2.23483 2.03594 2.01241 2.26690 1.95398 2.06211 2.09334 2.09583 2.09140 2.16067 2.03431 2.08817 1.84117 1.95770 1.89099 1.95846 1.88971 1.92227 2.09880 2.07521 2.10910 2.09404 2.08130 2.10783 2.08211 2.10996 2.09111 2.10140 2.09296 2.08880 1.90893 1.89732 1.90156 1.86833 1.96932 1.91708 2.15417 2.10610 2.02155 2.20651 2.06395 2.01272 2.15512 2.11710 2.01094 2.06364 2.06632 2.15303 2.06767 2.06675 2.14845 2.06536 2.08656 2.13125 2.06890 2.08515 2.12913 2.10897 2.08709 2.08713 1.86999 1.89839 1.96395 1.89553 1.95952 1.87494 -1.79655 1.42284 0.96809 -1.10097 3.07571 -1.57365 2.65685 0.54586 1.02916 -1.08227 3.11812 0.01398 -3.13663 -3.13045 0.00212 0.01189 -3.13328 -3.12689 0.01112 -3.11397 0.03089 0.00609 -3.13223 -0.05864 3.09183 3.10560 -0.02711 0.04782 -3.07981 3.11181 -0.01582 3.08293 -0.05206 0.01905 -3.11594 3.14032 0.00172 0.00801 -3.13059 -3.13771 -0.00466 -0.00474 3.12831 1.08173 -3.14118 -0.99739 3.07041 -1.15250 0.99129 -1.06547 0.99481 3.13860 -3.12559 0.01304 0.00222 3.14086 -0.00885 3.14126 3.12604 -0.00703 2.26240 -0.88786 -0.82068 2.31225 0.04021 -3.07978 3.12590 0.00590 -0.07413 3.09501 3.12171 0.00766 -3.13188 0.00531 -0.01191 3.12527 -3.12853 0.01201 -0.01447 3.12607 0.00466 -3.13706 -3.13241 0.00906 0.00796 -3.13351 -3.13256 0.00916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001629 0.000317 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.858348e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 6 7 8 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 27 28 29 29 30 30 31 19 18 18 23 27 28 32 32 32 16 18 23 32 25 26 17 25 37 25 26 38 19 20 21 22 23 21 22 33 34 35 36 26 27 28 29 30 31 39 31 40 41 1.7528 1.3652 1.3694 1.3731 1.3567 1.3518 1.345 1.3468 1.331 1.4028 1.3532 1.4038 1.3597 1.2238 1.2259 1.4058 1.356 1.0196 1.4156 1.3719 1.0132 1.3919 1.3895 1.3993 1.4032 1.5383 1.3914 1.3854 1.0822 1.0778 1.0841 1.091 1.4966 1.3969 1.3983 1.3824 1.3825 1.393 1.0825 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 16 23 17 17 25 25 25 26 10 10 19 14 14 21 2 2 2 3 3 10 1 1 16 16 16 22 17 17 19 17 17 20 4 4 4 11 11 18 26 26 27 12 12 14 13 13 15 5 5 24 6 6 24 27 27 31 28 28 31 29 29 30 7 7 7 8 8 9 10 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 18 32 25 37 37 26 38 38 19 20 20 21 22 22 3 10 23 10 23 23 16 21 21 22 33 33 19 34 34 20 35 35 11 18 36 18 36 36 27 28 28 14 15 15 15 24 24 24 29 29 24 30 30 31 39 39 31 40 40 30 41 41 8 9 11 9 11 11 118.3097 117.6305 128.0473 116.6509 115.3016 129.8836 111.9554 118.1503 119.9389 120.0825 119.8286 123.7969 116.5577 119.6434 105.4919 112.1679 108.3457 112.2121 108.2724 110.1369 120.2522 118.9009 120.8422 119.9795 119.2496 120.7698 119.2963 120.8918 119.8117 120.401 119.9176 119.6795 109.3735 108.7081 108.9513 107.0472 112.8342 109.841 123.4237 120.6716 115.8266 126.4234 118.2557 115.3205 123.4795 121.3005 115.2179 118.2372 118.3919 123.3598 118.4692 118.4162 123.0964 118.3363 119.5517 122.1115 118.5394 119.4704 121.9902 120.8352 119.5812 119.5836 107.1429 108.7693 112.5259 108.6057 112.2731 107.4256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 18 18 16 16 16 32 32 32 23 23 23 25 25 37 37 17 17 37 37 26 26 38 38 25 25 38 38 10 10 20 20 10 10 19 19 14 14 22 22 14 14 21 21 2 2 2 3 3 3 10 10 10 1 1 16 16 16 16 33 33 27 27 28 28 26 26 28 28 26 26 27 27 5 5 24 24 6 6 24 24 27 27 39 39 28 28 40 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 16 16 18 18 18 23 23 23 32 32 32 17 17 17 17 25 25 25 25 25 25 25 25 26 26 26 26 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 19 20 2 3 23 4 18 36 7 8 9 21 22 21 22 12 15 12 15 12 14 12 14 13 24 13 24 1 21 1 21 22 33 22 33 19 34 19 34 20 35 20 35 4 11 36 4 11 36 4 11 36 17 34 17 34 17 35 17 35 13 15 13 15 5 29 5 29 6 30 6 30 31 39 31 39 31 40 31 40 30 41 30 41 29 41 29 -102.9335 81.5235 55.4603 -63.089 176.2174 -90.1648 152.2256 31.2743 58.9684 -62.0091 178.6557 0.8439 -179.6771 -179.331 0.148 0.677 -179.5273 -179.1501 0.6456 -178.4198 1.7668 0.3451 -179.4684 -3.3618 177.1485 177.9375 -1.5522 2.7396 -176.4602 178.294 -0.9058 176.6404 -2.9825 1.0925 -178.5304 179.9248 0.0953 0.461 -179.3685 -179.7739 -0.2633 -0.2721 179.2385 61.9723 -179.9829 -57.1523 175.916 -66.0393 56.7914 -61.0524 56.9924 179.8231 -179.0852 0.7462 0.1252 179.9566 -0.5083 179.9799 179.1088 -0.403 129.6175 -50.8806 -47.0319 132.47 2.3043 -176.4594 179.1028 0.3391 -4.2467 177.3321 178.8598 0.4387 -179.4452 0.3033 -0.6834 179.0651 -179.2515 0.6887 -0.8295 179.1107 0.2668 -179.7395 -179.4749 0.5188 0.4565 -179.5372 -179.4821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0437850826 PCM SMD-Coulomb. 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AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;8;9;14;15;10;11;12;13;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2738,2.9455,-.2245;3.9228,.5893,-1.9458;4.0006,-1.4408,-1.1647;5.9713,1.3667,-.2764;-6.5476,1.3131,1.6265;-6.4183,-2.3034,-1.4102;8.1903,-.223,.7833;7.5978,-2.0538,-.2107;7.3077,-1.8444,1.9343;3.4871,.252,.2417;6.0005,-.712,.6254;-2.7414,2.351,-.3578;-4.2504,-1.4788,.2371;-2.1021,.1692,.0132;-4.3587,.7768,-.1385;2.0892,.2414,.1252;-.6993,.2576,.0414;4.2231,-.1326,-.8267;1.3987,1.4354,-.062;1.3856,-.9456,.2885;.0082,1.4558,-.1068;.001,-.9416,.2422;5.7221,.0398,-.527;-6.4086,-.4917,.107;-2.999,1.1696,-.1696;-4.9126,-.459,.0808;-7.1834,.369,.8881;-7.1137,-1.4572,-.618;-8.5615,.2917,.9657;-8.4915,-1.5671,-.5875;-9.2121,-.6856,.2161;7.2624,-1.1967,.7725;1.9313,-1.8648,.4573;-.5096,2.3899,-.2518;-.5431,-1.8706,.3699;6.3108,-.2744,-1.3901;-2.5045,-.7586,.1429;-4.9829,1.5606,-.2886;-9.0999,.9815,1.603;-8.9784,-2.3281,-1.1839;-10.2918,-.7615,.2586; 0.3758312 0.0340286 0.0325741 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= 736 736 736 736 736 MxSgAt= 41 MxSgA2= 41. 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= 766 RedAO= T EigKep= 1.25D-06 NBF= 766 NBsUse= 764 1.00D-06 EigRej= 7.03D-07 NBFU= 764 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= 736 736 736 736 736 MxSgAt= 41 MxSgA2= 41. 1 -3.92985406e+00 -1.44735302e+00 -3.26757461e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 9 9 9 9 9 9 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000733655 -0.000278974 -0.000307787 -0.000408809 0.002261042 0.000395300 -0.000329568 0.002182594 -0.000067353 0.001464518 -0.001154105 0.001648470 -0.000010371 -0.002531024 0.000872750 0.000870134 0.002416164 -0.001495065 0.001496482 -0.000254054 -0.001029593 0.001242928 -0.000247311 -0.000899097 0.000771722 0.000665775 0.000138173 0.002493441 0.004740506 0.000200793 0.003068243 0.000229652 0.001032697 -0.001118489 0.001484099 -0.005364564 -0.004019788 -0.002309739 0.006165890 -0.002187557 -0.000803849 0.003255273 0.000329784 0.000303354 -0.001259412 -0.005315935 -0.000486274 0.000506059 0.003052905 -0.000197231 0.000124863 -0.002909696 -0.007099252 -0.000584854 -0.000046659 0.000212665 -0.001739275 -0.000245571 -0.000976995 0.001270703 0.000111531 0.000617079 -0.001614761 0.000740766 0.000001991 0.000609388 0.000773043 0.002437480 -0.002967538 -0.000898273 -0.000384097 -0.000533811 0.001878300 -0.000575204 0.001686419 0.004023386 0.001495389 -0.003784303 -0.003763526 0.004396435 -0.003036149 -0.004718098 -0.004056146 0.003320337 0.002191824 0.000277105 -0.000539675 0.002268270 -0.000405549 0.000369735 0.001137920 -0.000089869 0.000206125 -0.004538542 -0.000961020 0.001029715 -0.000910097 -0.000339916 0.000489556 0.001067363 0.000150758 -0.000733382 0.000612143 -0.000276029 0.000902921 -0.000465377 -0.001199774 0.001263697 0.000937985 -0.000174740 0.000453245 0.000466191 0.000998374 -0.000088223 0.000279071 0.000701122 -0.000593564 0.000090642 -0.000712759 0.000629180 0.001251418 -0.000057668 0.000067116 0.007099252 0.002000012 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2323.24196558622 -2323.24196966318 -0.000004076967 -2323.24196967227 -0.000000009090 -2323.24196969803 -0.000000025752 -2323.24196969868 -0.000000000656 -2323.24196969905 -0.000000000367 -2323.24196969894 0.000000000112 -2323.24196969895 -0.000000000015 -2323.24196969903 -0.000000000082 -2323.24196970 9 2.315987325827e+03 -1.219057264536e+04 4.197279646473e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829860655 LenY= 2829223053 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) PT518106.800S Thu Oct 3 05:29:45 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl F F F F F F F F O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H 0.324179 -0.081465 -0.090135 -0.114557 -0.172355 -0.160872 -0.135051 -0.133094 -0.105445 0.040169 -0.238489 -0.440596 -0.386278 -0.305310 -0.215609 -1.575649 -0.023994 -0.327850 1.188468 -0.099255 0.230619 -0.412579 0.051891 2.157214 0.546067 -0.219181 -1.118441 -1.147649 0.298626 0.319790 -0.401945 0.610153 0.177890 0.205871 0.173253 0.280839 0.384051 0.368770 0.179693 0.179370 0.188886 -0.00000 -101.56589 -24.74435 -24.74135 -24.74077 -24.72318 -24.72219 -24.71456 -24.71349 -24.71110 -19.22141 -19.20179 -19.13781 -19.11980 -14.38096 -14.37016 -10.50550 -10.42825 -10.35994 -10.33669 -10.32736 -10.29156 -10.29053 -10.26122 -10.25575 -10.24726 -10.22302 -10.20622 -10.19896 -10.19750 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0.04576 0.05355 0.05517 0.05857 0.06108 0.06336 0.06902 0.07142 0.07324 0.07522 0.07913 0.08192 0.08355 0.09068 0.09586 0.09852 0.10028 0.10299 0.10451 0.10639 0.11114 0.11398 0.11670 0.11812 0.12197 0.12491 0.12681 0.13052 0.13148 0.13521 0.13661 0.14156 0.14203 0.14714 0.14818 0.15071 0.15495 0.15601 0.15889 0.16090 0.16371 0.16549 0.16941 0.17069 0.17467 0.17593 0.17726 0.17793 0.18366 0.18473 0.18696 0.18763 0.19119 0.19210 0.19670 0.19825 0.19913 0.20337 0.20485 0.20707 0.20934 0.21194 0.21505 0.21707 0.22074 0.22102 0.22335 0.22563 0.23113 0.23292 0.23598 0.24186 0.24273 0.24286 0.24620 0.24963 0.25046 0.25423 0.25659 0.25786 0.25952 0.26180 0.26747 0.26957 0.27251 0.27539 0.27642 0.27966 0.27997 0.28537 0.28688 0.29237 0.29287 0.29598 0.30178 0.30320 0.30685 0.30885 0.31039 0.31390 0.31457 0.31689 0.32128 0.32462 0.32748 0.32911 0.33360 0.33580 0.34015 0.34087 0.34557 0.34746 0.34855 0.35210 0.35277 0.35514 0.35994 0.36258 0.36665 0.36979 0.37142 0.37219 0.37820 0.38223 0.38401 0.38726 0.39030 0.39163 0.39487 0.39868 0.39955 0.40800 0.41294 0.41648 0.42405 0.42614 0.43162 0.43553 0.44095 0.44251 0.44750 0.45392 0.46086 0.46309 0.46679 0.47566 0.48142 0.48410 0.48978 0.49555 0.50100 0.50758 0.51026 0.51469 0.52072 0.52309 0.52990 0.53339 0.53611 0.55055 0.55294 0.56199 0.56793 0.57035 0.57494 0.57818 0.58137 0.58751 0.59426 0.60298 0.60627 0.60973 0.61467 0.62004 0.62312 0.62815 0.63350 0.63520 0.64349 0.64733 0.65098 0.65588 0.66583 0.66760 0.67751 0.67908 0.68708 0.69058 0.69670 0.70125 0.70457 0.71163 0.71274 0.71487 0.71864 0.72457 0.73202 0.73631 0.74229 0.74975 0.75484 0.75855 0.75977 0.78067 0.78960 0.79328 0.80719 0.81739 0.82470 0.83013 0.83298 0.84042 0.84112 0.85173 0.85348 0.85900 0.86858 0.87763 0.88462 0.88871 0.89489 0.90376 0.90974 0.91710 0.92193 0.92577 0.93304 0.93434 0.95309 0.96635 0.96859 0.98970 0.99484 0.99893 1.00171 1.00538 1.01399 1.01604 1.02017 1.02535 1.02739 1.03874 1.04150 1.04753 1.05395 1.06687 1.07191 1.07807 1.08880 1.09355 1.10060 1.11240 1.12093 1.12377 1.13444 1.14818 1.15979 1.16286 1.17472 1.18601 1.18929 1.19568 1.20028 1.21947 1.22452 1.23357 1.24229 1.25260 1.26204 1.27537 1.28112 1.28511 1.29003 1.29726 1.30223 1.31636 1.32612 1.33211 1.33278 1.34067 1.34963 1.36637 1.37037 1.38894 1.39360 1.40231 1.40562 1.41474 1.41895 1.42354 1.42742 1.42964 1.43089 1.43336 1.44216 1.44687 1.45218 1.46414 1.46633 1.47293 1.47733 1.48518 1.49268 1.49649 1.50861 1.51212 1.51838 1.52315 1.53088 1.53500 1.53927 1.54257 1.54664 1.55367 1.56134 1.56419 1.56961 1.57478 1.58271 1.58730 1.59163 1.59387 1.60912 1.62070 1.63737 1.64031 1.64744 1.65793 1.66626 1.67750 1.68308 1.68944 1.69640 1.70649 1.71603 1.73071 1.73373 1.74603 1.75079 1.75653 1.77431 1.78135 1.78518 1.79354 1.80226 1.80876 1.81134 1.83623 1.84586 1.85463 1.86157 1.87245 1.87540 1.87662 1.89166 1.89662 1.89943 1.91041 1.92459 1.93612 1.93863 1.94696 1.95508 1.95848 1.96793 1.97345 1.98026 1.98621 1.99264 1.99412 2.00284 2.00561 2.02930 2.03785 2.03991 2.05902 2.07679 2.08459 2.09523 2.10496 2.13500 2.13924 2.15392 2.16423 2.17770 2.19436 2.21083 2.21247 2.22491 2.23512 2.25746 2.27069 2.27140 2.28551 2.29746 2.30515 2.31848 2.32364 2.32675 2.36829 2.39967 2.42639 2.43874 2.44374 2.44857 2.45221 2.47926 2.50891 2.53192 2.56913 2.58512 2.62221 2.62794 2.66040 2.67112 2.68269 2.68893 2.68968 2.70582 2.71938 2.72069 2.73506 2.74368 2.74661 2.75553 2.75736 2.76305 2.76648 2.77119 2.77537 2.77922 2.78799 2.79227 2.80074 2.80698 2.81890 2.83300 2.84243 2.85119 2.86371 2.86733 2.86938 2.88573 2.89047 2.89993 2.91229 2.92810 2.93438 2.94566 2.95169 2.96619 2.99153 3.01606 3.04317 3.06718 3.07048 3.07239 3.07892 3.09630 3.10095 3.13155 3.15327 3.16214 3.17603 3.18504 3.19940 3.20165 3.23362 3.26397 3.27312 3.30308 3.31372 3.33441 3.34107 3.35306 3.36359 3.37734 3.39637 3.45223 3.50327 3.52372 3.55314 3.57079 3.58478 3.60744 3.61747 3.63037 3.67091 3.68232 3.69140 3.70980 3.71231 3.72027 3.72205 3.74425 3.74717 3.75893 3.75941 3.77072 3.77512 3.77710 3.77741 3.78244 3.79068 3.79966 3.80911 3.83149 3.84989 3.85684 3.86118 3.86932 3.89370 3.90100 3.90519 3.91668 3.92149 3.95417 3.95764 3.96352 3.98361 4.00281 4.01288 4.02599 4.05071 4.07025 4.08299 4.09583 4.10046 4.10178 4.10526 4.11958 4.16084 4.17367 4.21186 4.22165 4.27346 4.28164 4.52376 4.68843 4.69613 4.80977 4.82685 4.83267 4.84361 4.86404 4.87974 4.88815 4.91443 4.92588 4.94522 5.05241 5.06313 5.07068 5.17866 5.18637 5.26758 5.32970 5.34545 5.40481 5.67247 5.74995 5.77848 5.83847 6.26701 6.28351 6.30977 6.31751 6.32823 6.33347 6.33791 6.34336 6.36856 6.37372 6.37982 6.41468 6.45396 6.45679 6.46514 6.46649 6.47372 6.57990 6.64643 6.70618 6.70668 6.75174 6.75306 6.77124 9.81551 23.45442 23.50208 23.54346 23.56357 23.68651 23.83302 23.84446 23.84988 23.90836 23.93561 23.94639 24.02316 24.03226 24.06806 24.07551 24.16351 24.16668 25.87067 26.24774 26.69535 35.58506 35.65214 49.88013 49.93266 50.00083 50.02577 66.72589 66.73791 66.76899 66.78194 66.78530 66.79381 66.79452 66.82909 215.81454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl F F F F F F F F O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H 0.328838 -0.089268 -0.092694 -0.120195 -0.169154 -0.172725 -0.137603 -0.135482 -0.107002 0.048183 -0.237818 -0.437491 -0.376270 -0.293777 -0.228334 -1.648273 -0.035652 -0.332604 1.214325 -0.060086 0.230140 -0.397152 0.065869 2.088436 0.550286 -0.198089 -1.227973 -0.996129 0.294517 0.300523 -0.389173 0.616828 0.178286 0.205100 0.172860 0.281647 0.375614 0.386233 0.178874 0.178790 0.187592 -0.00000 -3.79250725e+00 -1.33533456e+00 -2.14574447e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.6396 -3.3941 -0.5454 10.2342 -104.7173 -200.4995 -189.1116 -6.3442 -9.8773 0.7209 60.0589 -35.7234 -24.3355 -6.3442 -9.8773 0.7209 -816.8410 -41.5918 -4.2044 69.9648 -42.8454 -54.3187 65.6889 -4.8913 4.2204 -3.9698 -22787.0423 -2363.1700 -814.4350 179.0577 -645.7594 -102.0300 9.2390 21.2050 16.0931 -5870.7631 -5452.6335 -535.0639 149.5800 35.3707 -47.0213 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Gaussian 16 GINC-HAMILTON30 APULGAR Optimization Novaluron CONF39 octanol EM64L-G16RevC.01 117 C1[X(C17H9ClF8N2O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.6331255999998 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Optimization Novaluron CONF39 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 19 19 19 19 19 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G15_insecticides/Novaluron/neutral/gaussian/octanol/CONF39/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 6 7 8 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 27 28 29 29 30 30 31 19 18 18 23 27 28 32 32 32 16 18 23 32 25 26 17 25 37 25 26 38 19 20 21 22 23 21 22 33 34 35 36 26 27 28 29 30 31 39 31 40 41 1.7528 1.3652 1.3694 1.3731 1.3567 1.3518 1.345 1.3468 1.331 1.4028 1.3532 1.4038 1.3597 1.2238 1.2259 1.4058 1.356 1.0196 1.4156 1.3719 1.0132 1.3919 1.3895 1.3993 1.4032 1.5383 1.3914 1.3854 1.0822 1.0778 1.0841 1.091 1.4966 1.3969 1.3983 1.3824 1.3825 1.393 1.0825 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 16 23 17 17 25 25 25 26 10 10 19 14 14 21 2 2 2 3 3 10 1 1 16 16 16 22 17 17 19 17 17 20 4 4 4 11 11 18 26 26 27 12 12 14 13 13 15 5 5 24 6 6 24 27 27 31 28 28 31 29 29 30 7 7 7 8 8 9 10 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 18 32 25 37 37 26 38 38 19 20 20 21 22 22 3 10 23 10 23 23 16 21 21 22 33 33 19 34 34 20 35 35 11 18 36 18 36 36 27 28 28 14 15 15 15 24 24 24 29 29 24 30 30 31 39 39 31 40 40 30 41 41 8 9 11 9 11 11 118.3097 117.6305 128.0473 116.6509 115.3016 129.8836 111.9554 118.1503 119.9389 120.0825 119.8286 123.7969 116.5577 119.6434 105.4919 112.1679 108.3457 112.2121 108.2724 110.1369 120.2522 118.9009 120.8422 119.9795 119.2496 120.7698 119.2963 120.8918 119.8117 120.401 119.9176 119.6795 109.3735 108.7081 108.9513 107.0472 112.8342 109.841 123.4237 120.6716 115.8266 126.4234 118.2557 115.3205 123.4795 121.3005 115.2179 118.2372 118.3919 123.3598 118.4692 118.4162 123.0964 118.3363 119.5517 122.1115 118.5394 119.4704 121.9902 120.8352 119.5812 119.5836 107.1429 108.7693 112.5259 108.6057 112.2731 107.4256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 18 18 16 16 16 32 32 32 23 23 23 25 25 37 37 17 17 37 37 26 26 38 38 25 25 38 38 10 10 20 20 10 10 19 19 14 14 22 22 14 14 21 21 2 2 2 3 3 3 10 10 10 1 1 16 16 16 16 33 33 27 27 28 28 26 26 28 28 26 26 27 27 5 5 24 24 6 6 24 24 27 27 39 39 28 28 40 40 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 16 16 18 18 18 23 23 23 32 32 32 17 17 17 17 25 25 25 25 25 25 25 25 26 26 26 26 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 19 20 2 3 23 4 18 36 7 8 9 21 22 21 22 12 15 12 15 12 14 12 14 13 24 13 24 1 21 1 21 22 33 22 33 19 34 19 34 20 35 20 35 4 11 36 4 11 36 4 11 36 17 34 17 34 17 35 17 35 13 15 13 15 5 29 5 29 6 30 6 30 31 39 31 39 31 40 31 40 30 41 30 41 29 41 29 41 -102.9335 81.5235 55.4603 -63.089 176.2174 -90.1648 152.2256 31.2743 58.9684 -62.0091 178.6557 0.8439 -179.6771 -179.331 0.148 0.677 -179.5273 -179.1501 0.6456 -178.4198 1.7668 0.3451 -179.4684 -3.3618 177.1485 177.9375 -1.5522 2.7396 -176.4602 178.294 -0.9058 176.6404 -2.9825 1.0925 -178.5304 179.9248 0.0953 0.461 -179.3685 -179.7739 -0.2633 -0.2721 179.2385 61.9723 -179.9829 -57.1523 175.916 -66.0393 56.7914 -61.0524 56.9924 179.8231 -179.0852 0.7462 0.1252 179.9566 -0.5083 179.9799 179.1088 -0.403 129.6175 -50.8806 -47.0319 132.47 2.3043 -176.4594 179.1028 0.3391 -4.2467 177.3321 178.8598 0.4387 -179.4452 0.3033 -0.6834 179.0651 -179.2515 0.6887 -0.8295 179.1107 0.2668 -179.7395 -179.4749 0.5188 0.4565 -179.5372 -179.4821 0.5242 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00166 0.00363 0.00417 0.00617 0.00635 0.00764 0.00946 0.01047 0.01302 0.01400 0.01523 0.01713 0.01737 0.01746 0.01784 0.01889 0.02046 0.02169 0.02278 0.02331 0.02358 0.02406 0.02482 0.02623 0.02906 0.02998 0.03136 0.03364 0.03464 0.03789 0.05429 0.05653 0.05785 0.07863 0.09094 0.09513 0.10455 0.10971 0.11364 0.11558 0.12005 0.12523 0.12553 0.12989 0.13938 0.15468 0.16948 0.17278 0.17378 0.17546 0.17751 0.18232 0.18390 0.18595 0.18946 0.19408 0.19684 0.19850 0.20066 0.20518 0.20701 0.20966 0.21154 0.21458 0.22018 0.23203 0.23873 0.24233 0.24746 0.25365 0.25556 0.25883 0.26509 0.27942 0.29200 0.30087 0.30173 0.32168 0.33005 0.33202 0.33733 0.34405 0.35070 0.35396 0.35677 0.35997 0.36021 0.36293 0.36372 0.36550 0.36783 0.37759 0.38824 0.39123 0.40462 0.40914 0.41535 0.41906 0.42820 0.43887 0.44330 0.45341 0.45955 0.46059 0.46884 0.47400 0.47806 0.48203 0.49793 0.50379 0.51431 0.51923 0.54886 0.56069 0.65001 0.77497 0.79200 Angle between quadratic step and forces= 76.41 degrees. 1 2 0.00059329 0.00000024 0.00000013 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.31236 2.57981 2.58778 2.59485 2.56387 2.55447 2.54177 2.54508 2.51517 2.65094 2.55712 2.65286 2.56951 2.31257 2.31664 2.65661 2.56245 1.92685 2.67511 2.59251 1.91466 2.63029 2.62581 2.64438 2.65162 2.90702 2.62936 2.61803 2.04514 2.03676 2.04875 2.06170 2.82808 2.63968 2.64244 2.61241 2.61245 2.63231 2.04559 2.63359 2.04563 2.04686 2.06489 2.05304 2.23485 2.03594 2.01239 2.26690 1.95399 2.06211 2.09333 2.09584 2.09140 2.16066 2.03432 2.08817 1.84118 1.95770 1.89099 1.95847 1.88971 1.92225 2.09880 2.07521 2.10909 2.09404 2.08130 2.10783 2.08211 2.10996 2.09111 2.10139 2.09296 2.08880 1.90893 1.89731 1.90156 1.86833 1.96933 1.91709 2.15415 2.10612 2.02155 2.20651 2.06395 2.01272 2.15512 2.11709 2.01093 2.06363 2.06633 2.15304 2.06768 2.06675 2.14844 2.06536 2.08657 2.13125 2.06890 2.08515 2.12913 2.10897 2.08709 2.08713 1.87000 1.89838 1.96395 1.89553 1.95954 1.87493 -1.79653 1.42285 0.96797 -1.10111 3.07557 -1.57367 2.65684 0.54584 1.02919 -1.08226 3.11813 0.01473 -3.13596 -3.12992 0.00258 0.01182 -3.13334 -3.12676 0.01127 -3.11401 0.03084 0.00602 -3.13231 -0.05867 3.09182 3.10559 -0.02709 0.04781 -3.07981 3.11182 -0.01581 3.08296 -0.05205 0.01907 -3.11594 3.14028 0.00166 0.00805 -3.13057 -3.13765 -0.00460 -0.00475 3.12830 1.08162 -3.14129 -0.99750 3.07031 -1.15260 0.99120 -1.06556 0.99470 3.13850 -3.12563 0.01302 0.00219 3.14084 -0.00887 3.14124 3.12604 -0.00703 2.26225 -0.88803 -0.82086 2.31204 0.04022 -3.07980 3.12593 0.00592 -0.07412 3.09503 3.12169 0.00766 -3.13191 0.00529 -0.01193 3.12528 -3.12853 0.01202 -0.01448 3.12607 0.00466 -3.13705 -3.13243 0.00905 0.00797 -3.13351 -3.13255 0.00915 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;8;9;14;15;10;11;12;13;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2738,2.9455,-.2245;3.9228,.5893,-1.9458;4.0006,-1.4408,-1.1647;5.9713,1.3667,-.2764;-6.5476,1.3131,1.6265;-6.4183,-2.3034,-1.4102;8.1903,-.223,.7833;7.5978,-2.0538,-.2107;7.3077,-1.8444,1.9343;3.4871,.252,.2417;6.0005,-.712,.6254;-2.7414,2.351,-.3578;-4.2504,-1.4788,.2371;-2.1021,.1692,.0132;-4.3587,.7768,-.1385;2.0892,.2414,.1252;-.6993,.2576,.0414;4.2231,-.1326,-.8267;1.3987,1.4354,-.062;1.3856,-.9456,.2885;.0082,1.4558,-.1068;.001,-.9416,.2422;5.7221,.0398,-.527;-6.4086,-.4917,.107;-2.999,1.1696,-.1696;-4.9126,-.459,.0808;-7.1834,.369,.8881;-7.1137,-1.4572,-.618;-8.5615,.2917,.9657;-8.4915,-1.5671,-.5875;-9.2121,-.6856,.2161;7.2624,-1.1967,.7725;1.9313,-1.8648,.4573;-.5096,2.3899,-.2518;-.5431,-1.8706,.3699;6.3108,-.2744,-1.3901;-2.5045,-.7586,.1429;-4.9829,1.5606,-.2886;-9.0999,.9815,1.603;-8.9784,-2.3281,-1.1839;-10.2918,-.7615,.2586; 0.3758312 0.0340286 0.0325741 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= 766 RedAO= T EigKep= 1.25D-06 NBF= 766 NBsUse= 764 1.00D-06 EigRej= 7.03D-07 NBFU= 764 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= 736 736 736 736 736 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2323.24196969887 -2323.24196970 1 2.315987324367e+03 -1.219057264410e+04 4.197279646677e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829860655 LenY= 2829223053 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12884 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 7.88D-14 1.00D-09 XBig12= 3.44D+02 7.14D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 7.88D-14 1.00D-09 XBig12= 6.30D+01 1.44D+00. 123 vectors produced by pass 2 Test12= 7.88D-14 1.00D-09 XBig12= 6.03D-01 8.54D-02. 123 vectors produced by pass 3 Test12= 7.88D-14 1.00D-09 XBig12= 4.84D-03 5.77D-03. 123 vectors produced by pass 4 Test12= 7.88D-14 1.00D-09 XBig12= 1.76D-05 2.77D-04. 123 vectors produced by pass 5 Test12= 7.88D-14 1.00D-09 XBig12= 3.53D-08 1.41D-05. 82 vectors produced by pass 6 Test12= 7.88D-14 1.00D-09 XBig12= 5.75D-11 4.38D-07. 3 vectors produced by pass 7 Test12= 7.88D-14 1.00D-09 XBig12= 8.59D-14 1.91D-08. 2 vectors produced by pass 8 Test12= 7.88D-14 1.00D-09 XBig12= 1.44D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 825 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 330.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 444.323 11.719 334.153 -3.991 9.215 211.787 447.851 8.331 405.680 -2.757 13.928 251.648 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT118307.400S Thu Oct 3 09:32:26 2024 -101.56589 -24.74435 -24.74135 -24.74077 -24.72318 -24.72219 -24.71456 -24.71349 -24.71110 -19.22141 -19.20179 -19.13781 -19.11980 -14.38096 -14.37016 -10.50550 -10.42825 -10.35994 -10.33669 -10.32736 -10.29156 -10.29053 -10.26122 -10.25575 -10.24726 -10.22302 -10.20622 -10.19896 -10.19750 -10.19691 -10.19595 -10.19435 -9.48050 -7.24525 -7.23534 -7.23479 -1.36229 -1.30680 -1.26838 -1.26264 -1.25812 -1.25390 -1.25134 -1.23681 -1.13784 -1.12088 -1.09882 -1.07633 -0.97320 -0.95239 -0.90751 -0.89625 -0.85426 -0.82978 -0.80221 -0.77916 -0.77760 -0.75991 -0.73443 -0.70871 -0.69141 -0.67033 -0.65425 -0.64777 -0.64577 -0.64363 -0.64039 -0.63762 -0.61534 -0.60311 -0.59968 -0.59115 -0.58726 -0.57136 -0.55753 -0.55548 -0.54477 -0.53490 -0.51780 -0.51304 -0.50651 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5.67247 5.74995 5.77848 5.83847 6.26701 6.28351 6.30977 6.31751 6.32823 6.33347 6.33791 6.34336 6.36856 6.37372 6.37982 6.41468 6.45396 6.45679 6.46514 6.46649 6.47372 6.57990 6.64643 6.70618 6.70668 6.75174 6.75306 6.77124 9.81551 23.45442 23.50208 23.54346 23.56357 23.68651 23.83302 23.84446 23.84988 23.90836 23.93561 23.94639 24.02316 24.03226 24.06806 24.07551 24.16351 24.16668 25.87067 26.24774 26.69535 35.58506 35.65214 49.88013 49.93266 50.00083 50.02577 66.72589 66.73791 66.76899 66.78194 66.78530 66.79381 66.79452 66.82909 215.81454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl F F F F F F F F O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H 0.328838 -0.089268 -0.092694 -0.120195 -0.169154 -0.172725 -0.137603 -0.135482 -0.107002 0.048183 -0.237818 -0.437491 -0.376270 -0.293778 -0.228335 -1.648273 -0.035652 -0.332604 1.214325 -0.060086 0.230140 -0.397152 0.065869 2.088436 0.550286 -0.198089 -1.227973 -0.996129 0.294517 0.300523 -0.389173 0.616828 0.178286 0.205100 0.172860 0.281647 0.375614 0.386233 0.178874 0.178790 0.187592 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl F F F F F F F F O O O O N N C C C C C C C C C C C C C C C C C 0.328838 -0.089268 -0.092694 -0.120195 -0.169154 -0.172725 -0.137603 -0.135482 -0.107002 0.048183 -0.237818 -0.437491 -0.376270 0.081836 0.157898 -1.648273 -0.035652 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48.6191 50.7371 64.7347 75.4471 85.0078 94.8549 109.9844 123.2901 141.6086 158.0642 169.3153 178.8832 200.5341 206.1575 218.6825 234.7334 243.7383 282.1235 302.1762 321.1766 338.3551 343.8980 379.9414 395.7092 412.6115 415.7394 430.7217 439.5979 456.3290 490.5384 494.9961 508.0389 521.0396 524.7455 550.6392 556.4270 587.8288 594.3665 603.8291 605.0831 613.1790 624.8946 632.4722 670.9146 676.6112 686.4714 700.6078 709.6326 721.1743 748.2053 754.4991 771.0046 776.8234 796.3794 813.3418 845.7009 870.9555 890.9775 897.5245 901.6073 932.6388 951.5943 971.3021 993.2521 995.7759 1014.2810 1036.2908 1044.7678 1066.6218 1079.0525 1105.5890 1108.1399 1123.8761 1149.3825 1173.7632 1175.0938 1180.2423 1208.1683 1233.6461 1236.4370 1241.6496 1264.1512 1268.0118 1285.8963 1293.4714 1298.4506 1334.3582 1342.0907 1382.0991 1428.7752 1434.9847 1481.3785 1485.1484 1516.2598 1523.9661 1579.4603 1610.9418 1630.6412 1641.2461 1657.7088 1695.7652 1717.7268 3128.8579 3184.0572 3194.8219 3208.6129 3212.4747 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oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G15_insecti #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 Novaluron CONF39 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 19 19 19 19 19 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 798 A 766 A 766 1241 798 123 123 3354.1013486814 41 41 41 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 -0.0435711159 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.351634 0.000000 4.806796 2.176608 0.000000 4.020779 2.754520 3.543338 0.000000 9.160121 11.086694 11.253406 12.662827 0.000000 10.222976 10.751446 10.457390 12.971419 4.724149 0.000000 6.786772 5.130255 4.778288 2.928210 14.841750 14.918158 0.000000 7.303287 4.847903 3.771750 3.788119 14.656222 14.069563 2.165856 0.000000 7.276187 5.695192 4.550138 4.121219 14.213849 14.135006 2.175472 2.174672 0.000000 2.990727 2.255848 2.259940 2.771674 10.185284 10.362282 4.758024 4.734864 4.675025 0.000000 5.290333 3.552617 2.781271 2.266089 12.749854 12.684757 2.249292 2.247424 2.168931 2.719081 0.000000 5.052069 7.073692 7.777110 8.768513 4.416082 6.024200 11.288521 11.239384 11.128305 6.600030 9.315036 0.000000 7.896336 8.708835 8.369305 10.622806 3.873250 2.844911 12.515874 11.870629 11.687736 7.928766 10.286889 4.159125 0.000000 5.187705 6.349267 6.420405 8.166831 4.865621 5.173953 10.328603 9.953863 9.812645 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16.691332 7.788095 5.820267 2.503213 2.501992 0.000000 C17H9ClF8N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.6331255999998 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0.3758312 0.0340286 0.0325741 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= 766 RedAO= T EigKep= 1.25D-06 NBF= 766 NBsUse= 764 1.00D-06 EigRej= 7.03D-07 NBFU= 764 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= 736 736 736 736 736 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2323.24196969900 -2323.24196969902 -0.000000000022 -2323.24196970 2 2.315987325246e+03 -1.219057264460e+04 4.197279646294e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829860655 LenY= 2829223053 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. PT2016.600S Thu Oct 3 09:36:25 2024 -101.56589 -24.74435 -24.74135 -24.74077 -24.72318 -24.72219 -24.71456 -24.71349 -24.71110 -19.22141 -19.20179 -19.13781 -19.11980 -14.38096 -14.37016 -10.50550 -10.42825 -10.35994 -10.33669 -10.32736 -10.29156 -10.29053 -10.26122 -10.25575 -10.24726 -10.22302 -10.20622 -10.19896 -10.19750 -10.19691 -10.19595 -10.19435 -9.48050 -7.24525 -7.23534 -7.23479 -1.36229 -1.30680 -1.26838 -1.26264 -1.25812 -1.25390 -1.25134 -1.23681 -1.13784 -1.12088 -1.09882 -1.07633 -0.97320 -0.95239 -0.90751 -0.89625 -0.85426 -0.82978 -0.80221 -0.77916 -0.77760 -0.75991 -0.73443 -0.70871 -0.69141 -0.67033 -0.65425 -0.64777 -0.64577 -0.64363 -0.64039 -0.63762 -0.61534 -0.60311 -0.59968 -0.59115 -0.58726 -0.57136 -0.55753 -0.55548 -0.54477 -0.53490 -0.51780 -0.51304 -0.50651 -0.50385 -0.50270 -0.50093 -0.49764 -0.48986 -0.48708 -0.48446 -0.47946 -0.47001 -0.46952 -0.46744 -0.46561 -0.46116 -0.46011 -0.45865 -0.44995 -0.44517 -0.44446 -0.44356 -0.43951 -0.43442 -0.42819 -0.41674 -0.41228 -0.40496 -0.40077 -0.39545 -0.39015 -0.38993 -0.38139 -0.37924 -0.36635 -0.35597 -0.32863 -0.32483 -0.31849 -0.31084 -0.30190 -0.28331 -0.27176 -0.26971 -0.24514 -0.07303 -0.03755 -0.03641 -0.02860 -0.00810 -0.00386 -0.00239 0.00755 0.01463 0.01628 0.02245 0.02645 0.03077 0.03130 0.03520 0.04012 0.04461 0.04513 0.04576 0.05355 0.05517 0.05857 0.06108 0.06336 0.06902 0.07142 0.07324 0.07522 0.07913 0.08192 0.08355 0.09068 0.09586 0.09852 0.10028 0.10299 0.10451 0.10639 0.11114 0.11398 0.11670 0.11812 0.12197 0.12491 0.12681 0.13052 0.13148 0.13521 0.13661 0.14156 0.14203 0.14714 0.14818 0.15071 0.15495 0.15601 0.15889 0.16090 0.16371 0.16549 0.16941 0.17069 0.17467 0.17593 0.17726 0.17793 0.18366 0.18473 0.18696 0.18763 0.19119 0.19210 0.19670 0.19825 0.19913 0.20337 0.20485 0.20707 0.20934 0.21194 0.21505 0.21707 0.22074 0.22102 0.22335 0.22563 0.23113 0.23292 0.23598 0.24186 0.24273 0.24286 0.24620 0.24963 0.25046 0.25423 0.25659 0.25786 0.25952 0.26180 0.26747 0.26957 0.27251 0.27539 0.27642 0.27966 0.27997 0.28537 0.28688 0.29237 0.29287 0.29598 0.30178 0.30320 0.30685 0.30885 0.31039 0.31390 0.31457 0.31689 0.32128 0.32462 0.32748 0.32911 0.33360 0.33580 0.34015 0.34087 0.34557 0.34746 0.34855 0.35210 0.35277 0.35514 0.35994 0.36258 0.36665 0.36979 0.37142 0.37219 0.37820 0.38223 0.38401 0.38726 0.39030 0.39163 0.39487 0.39868 0.39955 0.40800 0.41294 0.41648 0.42405 0.42614 0.43162 0.43553 0.44095 0.44251 0.44750 0.45392 0.46086 0.46309 0.46679 0.47566 0.48142 0.48410 0.48978 0.49555 0.50100 0.50758 0.51026 0.51469 0.52072 0.52309 0.52990 0.53339 0.53611 0.55055 0.55294 0.56199 0.56793 0.57035 0.57494 0.57818 0.58137 0.58751 0.59426 0.60298 0.60627 0.60973 0.61467 0.62004 0.62312 0.62815 0.63350 0.63520 0.64349 0.64733 0.65098 0.65588 0.66583 0.66760 0.67751 0.67908 0.68708 0.69058 0.69670 0.70125 0.70457 0.71163 0.71274 0.71487 0.71864 0.72457 0.73202 0.73631 0.74229 0.74975 0.75484 0.75855 0.75977 0.78067 0.78960 0.79328 0.80719 0.81739 0.82470 0.83013 0.83298 0.84042 0.84112 0.85173 0.85348 0.85900 0.86858 0.87763 0.88462 0.88871 0.89489 0.90376 0.90974 0.91710 0.92193 0.92577 0.93304 0.93434 0.95309 0.96635 0.96859 0.98970 0.99484 0.99893 1.00171 1.00538 1.01399 1.01604 1.02017 1.02535 1.02739 1.03874 1.04150 1.04753 1.05395 1.06687 1.07191 1.07807 1.08880 1.09355 1.10060 1.11240 1.12093 1.12377 1.13444 1.14818 1.15979 1.16286 1.17472 1.18601 1.18929 1.19568 1.20028 1.21947 1.22452 1.23357 1.24229 1.25260 1.26204 1.27537 1.28112 1.28511 1.29003 1.29726 1.30223 1.31636 1.32612 1.33211 1.33278 1.34067 1.34963 1.36637 1.37037 1.38894 1.39360 1.40231 1.40562 1.41474 1.41895 1.42354 1.42742 1.42964 1.43089 1.43336 1.44216 1.44687 1.45218 1.46414 1.46633 1.47293 1.47733 1.48518 1.49268 1.49649 1.50861 1.51212 1.51838 1.52315 1.53088 1.53500 1.53927 1.54257 1.54664 1.55367 1.56134 1.56419 1.56961 1.57478 1.58271 1.58730 1.59163 1.59387 1.60912 1.62070 1.63737 1.64031 1.64744 1.65793 1.66626 1.67750 1.68308 1.68944 1.69640 1.70649 1.71603 1.73071 1.73373 1.74603 1.75079 1.75653 1.77431 1.78135 1.78518 1.79354 1.80226 1.80876 1.81134 1.83623 1.84586 1.85463 1.86157 1.87245 1.87540 1.87662 1.89166 1.89662 1.89943 1.91041 1.92459 1.93612 1.93863 1.94696 1.95508 1.95848 1.96793 1.97345 1.98026 1.98621 1.99264 1.99412 2.00284 2.00561 2.02930 2.03785 2.03991 2.05902 2.07679 2.08459 2.09523 2.10496 2.13500 2.13924 2.15392 2.16423 2.17770 2.19436 2.21083 2.21247 2.22491 2.23512 2.25746 2.27069 2.27140 2.28551 2.29746 2.30515 2.31848 2.32364 2.32675 2.36829 2.39967 2.42639 2.43874 2.44374 2.44857 2.45221 2.47926 2.50891 2.53192 2.56913 2.58512 2.62221 2.62794 2.66040 2.67112 2.68269 2.68893 2.68968 2.70582 2.71938 2.72069 2.73506 2.74368 2.74661 2.75553 2.75736 2.76305 2.76648 2.77119 2.77537 2.77922 2.78799 2.79227 2.80074 2.80698 2.81890 2.83300 2.84243 2.85119 2.86371 2.86733 2.86938 2.88573 2.89047 2.89993 2.91229 2.92810 2.93438 2.94566 2.95169 2.96619 2.99153 3.01606 3.04317 3.06718 3.07048 3.07239 3.07892 3.09630 3.10095 3.13155 3.15327 3.16214 3.17603 3.18504 3.19940 3.20165 3.23362 3.26397 3.27312 3.30308 3.31372 3.33441 3.34107 3.35306 3.36359 3.37734 3.39637 3.45223 3.50327 3.52372 3.55314 3.57079 3.58478 3.60744 3.61747 3.63037 3.67091 3.68232 3.69140 3.70980 3.71231 3.72027 3.72205 3.74425 3.74717 3.75893 3.75941 3.77072 3.77512 3.77710 3.77741 3.78244 3.79068 3.79966 3.80911 3.83149 3.84989 3.85684 3.86118 3.86932 3.89370 3.90100 3.90519 3.91668 3.92149 3.95417 3.95764 3.96352 3.98361 4.00281 4.01288 4.02599 4.05071 4.07025 4.08299 4.09583 4.10046 4.10178 4.10526 4.11958 4.16084 4.17367 4.21186 4.22165 4.27346 4.28164 4.52376 4.68843 4.69613 4.80977 4.82685 4.83267 4.84361 4.86404 4.87974 4.88815 4.91443 4.92588 4.94522 5.05241 5.06313 5.07068 5.17866 5.18637 5.26758 5.32970 5.34545 5.40481 5.67247 5.74995 5.77848 5.83847 6.26701 6.28351 6.30977 6.31751 6.32823 6.33347 6.33791 6.34336 6.36856 6.37372 6.37982 6.41468 6.45396 6.45679 6.46514 6.46649 6.47372 6.57990 6.64643 6.70618 6.70668 6.75174 6.75306 6.77124 9.81551 23.45442 23.50208 23.54346 23.56357 23.68651 23.83302 23.84446 23.84988 23.90836 23.93561 23.94639 24.02316 24.03226 24.06806 24.07551 24.16351 24.16668 25.87067 26.24774 26.69535 35.58506 35.65214 49.88013 49.93266 50.00083 50.02577 66.72589 66.73791 66.76899 66.78194 66.78530 66.79381 66.79452 66.82909 215.81454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl F F F F F F F F O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H 0.328838 -0.089268 -0.092694 -0.120195 -0.169154 -0.172725 -0.137603 -0.135482 -0.107002 0.048183 -0.237818 -0.437491 -0.376270 -0.293777 -0.228334 -1.648273 -0.035652 -0.332604 1.214325 -0.060086 0.230140 -0.397152 0.065869 2.088436 0.550286 -0.198089 -1.227973 -0.996129 0.294517 0.300523 -0.389173 0.616828 0.178286 0.205100 0.172860 0.281647 0.375614 0.386233 0.178874 0.178790 0.187592 -0.00000 -9.6396 -3.3941 -0.5454 10.2342 -104.7173 -200.4995 -189.1116 -6.3442 -9.8773 0.7209 60.0589 -35.7234 -24.3355 -6.3442 -9.8773 0.7209 -816.8410 -41.5918 -4.2044 69.9648 -42.8454 -54.3187 65.6889 -4.8913 4.2204 -3.9698 -22787.0424 -2363.1700 -814.4350 179.0577 -645.7594 -102.0300 9.2390 21.2050 16.0931 -5870.7631 -5452.6335 -535.0639 149.5800 35.3707 -47.0213 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON30 APULGAR 2024-10-03T00:00:00.000 0 Wavefunction Novaluron CONF39 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2323.2419697 RMSD=2.270e-09 Dipole=-3.8103902,0.6925245,-1.1016385 Quadrupole=44.6414512,-18.8832889,-25.7581622,8.2786628,-3.1045563,2.2624064 PG=C01 [X(C17H9Cl1F8N2O4)] 0 2.2058944591 -0.8444860345 2.7866827781 0 3.8366936316 1.5928327283 1.1639000194 0 3.8739105451 1.5824956145 -1.012365542 0 5.8785156036 -0.2535186959 1.2604865626 0 -6.6600081967 -1.9536641773 0.7684391838 0 -6.5538490252 2.167901443 -1.537858657 0 8.0604381295 -0.6909167581 -0.6427509304 0 7.4503167045 0.8908227141 -1.9906320082 0 7.1397453031 -1.1875488126 -2.5501996597 0 3.3715844791 -0.3305835323 0.0808525829 0 5.8651037398 -0.3592902379 -1.0030926388 0 -2.8162383881 -0.4849376293 2.371577529 0 -4.3916631216 0.3247936627 -1.3914919671 0 -2.2153584514 -0.0607786265 0.1884895164 0 -4.4603494996 -0.1237967227 0.8522872336 0 1.975040851 -0.2111849123 0.1383452496 0 -0.8117932468 -0.1252783036 0.2350651246 0 4.1131936434 0.80125265 0.0865616679 0 1.3054967425 -0.4565165169 1.3337007971 0 1.2511297413 0.0606172719 -1.0161417592 0 -0.0839530781 -0.4151901658 1.3945363108 0 -0.1326576314 0.1091656138 -0.9702238382 0 5.6112678189 0.452693068 0.1135999495 0 -6.5324671389 0.1065372678 -0.3824526286 0 -3.0944104303 -0.2405062368 1.205189965 0 -5.0359704576 0.1122825203 -0.3704292547 0 -7.302314933 -0.9253230376 0.1595856045 0 -7.2446517448 1.1303643981 -1.01480062 0 -8.6822155415 -0.9638652595 0.0854117324 0 -8.6241990124 1.147448338 -1.1027058576 0 -9.3397623359 0.0867691853 -0.5502988618 0 7.117506151 -0.3308917543 -1.531804132 0 1.7804154797 0.2263265244 -1.9454680754 0 -0.5853806106 -0.6085321129 2.3288059694 0 -0.6926172938 0.3219654628 -1.873850867 0 6.2045288798 1.3682986009 0.1149372412 0 -2.6337556591 0.1490282104 -0.7173779238 0 -5.0705115575 -0.2584665261 1.6498675842 0 -9.2167241996 -1.8018545125 0.5141732987 0 -9.1163304356 1.9773312943 -1.5935346479 0 -10.4208803484 0.0791951435 -0.6161959444 Gaussian 16 3-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H9ClF8N2O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.6331255999998 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oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G15_insecti #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 Novaluron CONF39 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 19 19 19 19 19 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 798 A 766 A 766 1241 798 123 123 3354.1013486814 41 41 41 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 -0.0435711159 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.351634 0.000000 4.806796 2.176608 0.000000 4.020779 2.754520 3.543338 0.000000 9.160121 11.086694 11.253406 12.662827 0.000000 10.222976 10.751446 10.457390 12.971419 4.724149 0.000000 6.786772 5.130255 4.778288 2.928210 14.841750 14.918158 0.000000 7.303287 4.847903 3.771750 3.788119 14.656222 14.069563 2.165856 0.000000 7.276187 5.695192 4.550138 4.121219 14.213849 14.135006 2.175472 2.174672 0.000000 2.990727 2.255848 2.259940 2.771674 10.185284 10.362282 4.758024 4.734864 4.675025 0.000000 5.290333 3.552617 2.781271 2.266089 12.749854 12.684757 2.249292 2.247424 2.168931 2.719081 0.000000 5.052069 7.073692 7.777110 8.768513 4.416082 6.024200 11.288521 11.239384 11.128305 6.600030 9.315036 0.000000 7.896336 8.708835 8.369305 10.622806 3.873250 2.844911 12.515874 11.870629 11.687736 7.928766 10.286889 4.159125 0.000000 5.187705 6.349267 6.420405 8.166831 4.865621 5.173953 10.328603 9.953863 9.812645 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16.691332 7.788095 5.820267 2.503213 2.501992 0.000000 C17H9ClF8N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.6331255999998 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0.3758312 0.0340286 0.0325741 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= 766 RedAO= T EigKep= 1.25D-06 NBF= 766 NBsUse= 764 1.00D-06 EigRej= 7.03D-07 NBFU= 764 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= 736 736 736 736 736 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2323.24196969900 -2323.24196969903 -0.000000000031 -2323.24196970 2 2.315987325246e+03 -1.219057264460e+04 4.197279646294e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829860655 LenY= 2829223053 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 4.1675 297.51 0.2987 0.000 123 124 0.70171 -2323.08881853 2 Singlet-A 4.6773 265.08 0.0319 0.000 120 127 -0.18264 121 124 0.67810 3 Singlet-A 4.7151 262.95 0.0043 0.000 122 124 0.47753 122 125 0.18245 122 126 0.11970 123 125 -0.23187 123 126 0.40594 4 Singlet-A 4.8847 253.82 0.1530 0.000 117 124 0.25245 119 124 0.38699 120 124 0.48574 123 125 -0.11410 5 Singlet-A 5.0308 246.45 0.1388 0.000 119 124 0.17286 122 124 0.48541 122 125 -0.12192 123 125 0.33903 123 126 -0.27155 6 Singlet-A 5.1400 241.21 0.2801 0.000 119 124 0.42966 120 124 -0.35778 122 124 -0.16087 122 125 0.10435 123 125 0.22506 123 126 0.26688 7 Singlet-A 5.2251 237.28 0.0963 0.000 119 124 -0.24875 120 124 0.26694 122 125 0.11020 123 125 0.47379 123 126 0.31132 8 Singlet-A 5.5010 225.39 0.0009 0.000 123 127 0.69994 9 Singlet-A 5.5683 222.66 0.0500 0.000 117 124 0.60577 119 124 -0.18082 119 125 -0.15826 120 124 -0.17845 10 Singlet-A 5.6947 217.72 0.0021 0.000 123 128 0.14480 123 129 0.62288 123 130 0.22138 123 131 -0.11686 PT41201S Thu Oct 3 10:58:29 2024 -101.56589 -24.74435 -24.74135 -24.74077 -24.72318 -24.72219 -24.71456 -24.71349 -24.71110 -19.22141 -19.20179 -19.13781 -19.11980 -14.38096 -14.37016 -10.50550 -10.42825 -10.35994 -10.33669 -10.32736 -10.29156 -10.29053 -10.26122 -10.25575 -10.24726 -10.22302 -10.20622 -10.19896 -10.19750 -10.19691 -10.19595 -10.19435 -9.48050 -7.24525 -7.23534 -7.23479 -1.36229 -1.30680 -1.26838 -1.26264 -1.25812 -1.25390 -1.25134 -1.23681 -1.13784 -1.12088 -1.09882 -1.07633 -0.97320 -0.95239 -0.90751 -0.89625 -0.85426 -0.82978 -0.80221 -0.77916 -0.77760 -0.75991 -0.73443 -0.70871 -0.69141 -0.67033 -0.65425 -0.64777 -0.64577 -0.64363 -0.64039 -0.63762 -0.61534 -0.60311 -0.59968 -0.59115 -0.58726 -0.57136 -0.55753 -0.55548 -0.54477 -0.53490 -0.51780 -0.51304 -0.50651 -0.50385 -0.50270 -0.50093 -0.49764 -0.48986 -0.48708 -0.48446 -0.47946 -0.47001 -0.46952 -0.46744 -0.46561 -0.46116 -0.46011 -0.45865 -0.44995 -0.44517 -0.44446 -0.44356 -0.43951 -0.43442 -0.42819 -0.41674 -0.41228 -0.40496 -0.40077 -0.39545 -0.39015 -0.38993 -0.38139 -0.37924 -0.36635 -0.35597 -0.32863 -0.32483 -0.31849 -0.31084 -0.30190 -0.28331 -0.27176 -0.26971 -0.24514 -0.07303 -0.03755 -0.03641 -0.02860 -0.00810 -0.00386 -0.00239 0.00755 0.01463 0.01628 0.02245 0.02645 0.03077 0.03130 0.03520 0.04012 0.04461 0.04513 0.04576 0.05355 0.05517 0.05857 0.06108 0.06336 0.06902 0.07142 0.07324 0.07522 0.07913 0.08192 0.08355 0.09068 0.09586 0.09852 0.10028 0.10299 0.10451 0.10639 0.11114 0.11398 0.11670 0.11812 0.12197 0.12491 0.12681 0.13052 0.13148 0.13521 0.13661 0.14156 0.14203 0.14714 0.14818 0.15071 0.15495 0.15601 0.15889 0.16090 0.16371 0.16549 0.16941 0.17069 0.17467 0.17593 0.17726 0.17793 0.18366 0.18473 0.18696 0.18763 0.19119 0.19210 0.19670 0.19825 0.19913 0.20337 0.20485 0.20707 0.20934 0.21194 0.21505 0.21707 0.22074 0.22102 0.22335 0.22563 0.23113 0.23292 0.23598 0.24186 0.24273 0.24286 0.24620 0.24963 0.25046 0.25423 0.25659 0.25786 0.25952 0.26180 0.26747 0.26957 0.27251 0.27539 0.27642 0.27966 0.27997 0.28537 0.28688 0.29237 0.29287 0.29598 0.30178 0.30320 0.30685 0.30885 0.31039 0.31390 0.31457 0.31689 0.32128 0.32462 0.32748 0.32911 0.33360 0.33580 0.34015 0.34087 0.34557 0.34746 0.34855 0.35210 0.35277 0.35514 0.35994 0.36258 0.36665 0.36979 0.37142 0.37219 0.37820 0.38223 0.38401 0.38726 0.39030 0.39163 0.39487 0.39868 0.39955 0.40800 0.41294 0.41648 0.42405 0.42614 0.43162 0.43553 0.44095 0.44251 0.44750 0.45392 0.46086 0.46309 0.46679 0.47566 0.48142 0.48410 0.48978 0.49555 0.50100 0.50758 0.51026 0.51469 0.52072 0.52309 0.52990 0.53339 0.53611 0.55055 0.55294 0.56199 0.56793 0.57035 0.57494 0.57818 0.58137 0.58751 0.59426 0.60298 0.60627 0.60973 0.61467 0.62004 0.62312 0.62815 0.63350 0.63520 0.64349 0.64733 0.65098 0.65588 0.66583 0.66760 0.67751 0.67908 0.68708 0.69058 0.69670 0.70125 0.70457 0.71163 0.71274 0.71487 0.71864 0.72457 0.73202 0.73631 0.74229 0.74975 0.75484 0.75855 0.75977 0.78067 0.78960 0.79328 0.80719 0.81739 0.82470 0.83013 0.83298 0.84042 0.84112 0.85173 0.85348 0.85900 0.86858 0.87763 0.88462 0.88871 0.89489 0.90376 0.90974 0.91710 0.92193 0.92577 0.93304 0.93434 0.95309 0.96635 0.96859 0.98970 0.99484 0.99893 1.00171 1.00538 1.01399 1.01604 1.02017 1.02535 1.02739 1.03874 1.04150 1.04753 1.05395 1.06687 1.07191 1.07807 1.08880 1.09355 1.10060 1.11240 1.12093 1.12377 1.13444 1.14818 1.15979 1.16286 1.17472 1.18601 1.18929 1.19568 1.20028 1.21947 1.22452 1.23357 1.24229 1.25260 1.26204 1.27537 1.28112 1.28511 1.29003 1.29726 1.30223 1.31636 1.32612 1.33211 1.33278 1.34067 1.34963 1.36637 1.37037 1.38894 1.39360 1.40231 1.40562 1.41474 1.41895 1.42354 1.42742 1.42964 1.43089 1.43336 1.44216 1.44687 1.45218 1.46414 1.46633 1.47293 1.47733 1.48518 1.49268 1.49649 1.50861 1.51212 1.51838 1.52315 1.53088 1.53500 1.53927 1.54257 1.54664 1.55367 1.56134 1.56419 1.56961 1.57478 1.58271 1.58730 1.59163 1.59387 1.60912 1.62070 1.63737 1.64031 1.64744 1.65793 1.66626 1.67750 1.68308 1.68944 1.69640 1.70649 1.71603 1.73071 1.73373 1.74603 1.75079 1.75653 1.77431 1.78135 1.78518 1.79354 1.80226 1.80876 1.81134 1.83623 1.84586 1.85463 1.86157 1.87245 1.87540 1.87662 1.89166 1.89662 1.89943 1.91041 1.92459 1.93612 1.93863 1.94696 1.95508 1.95848 1.96793 1.97345 1.98026 1.98621 1.99264 1.99412 2.00284 2.00561 2.02930 2.03785 2.03991 2.05902 2.07679 2.08459 2.09523 2.10496 2.13500 2.13924 2.15392 2.16423 2.17770 2.19436 2.21083 2.21247 2.22491 2.23512 2.25746 2.27069 2.27140 2.28551 2.29746 2.30515 2.31848 2.32364 2.32675 2.36829 2.39967 2.42639 2.43874 2.44374 2.44857 2.45221 2.47926 2.50891 2.53192 2.56913 2.58512 2.62221 2.62794 2.66040 2.67112 2.68269 2.68893 2.68968 2.70582 2.71938 2.72069 2.73506 2.74368 2.74661 2.75553 2.75736 2.76305 2.76648 2.77119 2.77537 2.77922 2.78799 2.79227 2.80074 2.80698 2.81890 2.83300 2.84243 2.85119 2.86371 2.86733 2.86938 2.88573 2.89047 2.89993 2.91229 2.92810 2.93438 2.94566 2.95169 2.96619 2.99153 3.01606 3.04317 3.06718 3.07048 3.07239 3.07892 3.09630 3.10095 3.13155 3.15327 3.16214 3.17603 3.18504 3.19940 3.20165 3.23362 3.26397 3.27312 3.30308 3.31372 3.33441 3.34107 3.35306 3.36359 3.37734 3.39637 3.45223 3.50327 3.52372 3.55314 3.57079 3.58478 3.60744 3.61747 3.63037 3.67091 3.68232 3.69140 3.70980 3.71231 3.72027 3.72205 3.74425 3.74717 3.75893 3.75941 3.77072 3.77512 3.77710 3.77741 3.78244 3.79068 3.79966 3.80911 3.83149 3.84989 3.85684 3.86118 3.86932 3.89370 3.90100 3.90519 3.91668 3.92149 3.95417 3.95764 3.96352 3.98361 4.00281 4.01288 4.02599 4.05071 4.07025 4.08299 4.09583 4.10046 4.10178 4.10526 4.11958 4.16084 4.17367 4.21186 4.22165 4.27346 4.28164 4.52376 4.68843 4.69613 4.80977 4.82685 4.83267 4.84361 4.86404 4.87974 4.88815 4.91443 4.92588 4.94522 5.05241 5.06313 5.07068 5.17866 5.18637 5.26758 5.32970 5.34545 5.40481 5.67247 5.74995 5.77848 5.83847 6.26701 6.28351 6.30977 6.31751 6.32823 6.33347 6.33791 6.34336 6.36856 6.37372 6.37982 6.41468 6.45396 6.45679 6.46514 6.46649 6.47372 6.57990 6.64643 6.70618 6.70668 6.75174 6.75306 6.77124 9.81551 23.45442 23.50208 23.54346 23.56357 23.68651 23.83302 23.84446 23.84988 23.90836 23.93561 23.94639 24.02316 24.03226 24.06806 24.07551 24.16351 24.16668 25.87067 26.24774 26.69535 35.58506 35.65214 49.88013 49.93266 50.00083 50.02577 66.72589 66.73791 66.76899 66.78194 66.78530 66.79381 66.79452 66.82909 215.81454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl F F F F F F F F O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H 0.328838 -0.089268 -0.092694 -0.120195 -0.169154 -0.172725 -0.137603 -0.135482 -0.107002 0.048183 -0.237818 -0.437491 -0.376270 -0.293777 -0.228334 -1.648273 -0.035652 -0.332604 1.214325 -0.060086 0.230140 -0.397152 0.065869 2.088436 0.550286 -0.198089 -1.227973 -0.996129 0.294517 0.300523 -0.389173 0.616828 0.178286 0.205100 0.172860 0.281647 0.375614 0.386233 0.178874 0.178790 0.187592 -0.00000 -9.6396 -3.3941 -0.5454 10.2342 -104.7173 -200.4995 -189.1116 -6.3442 -9.8773 0.7209 60.0589 -35.7234 -24.3355 -6.3442 -9.8773 0.7209 -816.8410 -41.5918 -4.2044 69.9648 -42.8454 -54.3187 65.6889 -4.8913 4.2204 -3.9698 -22787.0424 -2363.1700 -814.4350 179.0577 -645.7594 -102.0300 9.2390 21.2050 16.0931 -5870.7631 -5452.6335 -535.0639 149.5800 35.3707 -47.0213 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON30 APULGAR 2024-10-03T00:00:00.000 0 Electronic spectrum Novaluron CONF39 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2323.2419697 RMSD=2.273e-09 PG=C01 [X(C17H9Cl1F8N2O4)] 0 2.2058944591 -0.8444860345 2.7866827781 0 3.8366936316 1.5928327283 1.1639000194 0 3.8739105451 1.5824956145 -1.012365542 0 5.8785156036 -0.2535186959 1.2604865626 0 -6.6600081967 -1.9536641773 0.7684391838 0 -6.5538490252 2.167901443 -1.537858657 0 8.0604381295 -0.6909167581 -0.6427509304 0 7.4503167045 0.8908227141 -1.9906320082 0 7.1397453031 -1.1875488126 -2.5501996597 0 3.3715844791 -0.3305835323 0.0808525829 0 5.8651037398 -0.3592902379 -1.0030926388 0 -2.8162383881 -0.4849376293 2.371577529 0 -4.3916631216 0.3247936627 -1.3914919671 0 -2.2153584514 -0.0607786265 0.1884895164 0 -4.4603494996 -0.1237967227 0.8522872336 0 1.975040851 -0.2111849123 0.1383452496 0 -0.8117932468 -0.1252783036 0.2350651246 0 4.1131936434 0.80125265 0.0865616679 0 1.3054967425 -0.4565165169 1.3337007971 0 1.2511297413 0.0606172719 -1.0161417592 0 -0.0839530781 -0.4151901658 1.3945363108 0 -0.1326576314 0.1091656138 -0.9702238382 0 5.6112678189 0.452693068 0.1135999495 0 -6.5324671389 0.1065372678 -0.3824526286 0 -3.0944104303 -0.2405062368 1.205189965 0 -5.0359704576 0.1122825203 -0.3704292547 0 -7.302314933 -0.9253230376 0.1595856045 0 -7.2446517448 1.1303643981 -1.01480062 0 -8.6822155415 -0.9638652595 0.0854117324 0 -8.6241990124 1.147448338 -1.1027058576 0 -9.3397623359 0.0867691853 -0.5502988618 0 7.117506151 -0.3308917543 -1.531804132 0 1.7804154797 0.2263265244 -1.9454680754 0 -0.5853806106 -0.6085321129 2.3288059694 0 -0.6926172938 0.3219654628 -1.873850867 0 6.2045288798 1.3682986009 0.1149372412 0 -2.6337556591 0.1490282104 -0.7173779238 0 -5.0705115575 -0.2584665261 1.6498675842 0 -9.2167241996 -1.8018545125 0.5141732987 0 -9.1163304356 1.9773312943 -1.5935346479 0 -10.4208803484 0.0791951435 -0.6161959444 Gaussian 16 3-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H9ClF8N2O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.6331255999998 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oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G15_insecti #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 Novaluron CONF39 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 19 19 19 19 19 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1529 A 1337 A 1337 1972 1529 123 123 3354.1013486814 41 41 41 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 -0.0435711159 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.351634 0.000000 4.806796 2.176608 0.000000 4.020779 2.754520 3.543338 0.000000 9.160121 11.086694 11.253406 12.662827 0.000000 10.222976 10.751446 10.457390 12.971419 4.724149 0.000000 6.786772 5.130255 4.778288 2.928210 14.841750 14.918158 0.000000 7.303287 4.847903 3.771750 3.788119 14.656222 14.069563 2.165856 0.000000 7.276187 5.695192 4.550138 4.121219 14.213849 14.135006 2.175472 2.174672 0.000000 2.990727 2.255848 2.259940 2.771674 10.185284 10.362282 4.758024 4.734864 4.675025 0.000000 5.290333 3.552617 2.781271 2.266089 12.749854 12.684757 2.249292 2.247424 2.168931 2.719081 0.000000 5.052069 7.073692 7.777110 8.768513 4.416082 6.024200 11.288521 11.239384 11.128305 6.600030 9.315036 0.000000 7.896336 8.708835 8.369305 10.622806 3.873250 2.844911 12.515874 11.870629 11.687736 7.928766 10.286889 4.159125 0.000000 5.187705 6.349267 6.420405 8.166831 4.865621 5.173953 10.328603 9.953863 9.812645 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16.691332 7.788095 5.820267 2.503213 2.501992 0.000000 C17H9ClF8N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.6331255999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;8;9;14;15;10;11;12;13;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2738,2.9455,-.2245;3.9228,.5893,-1.9458;4.0006,-1.4408,-1.1647;5.9713,1.3667,-.2764;-6.5476,1.3131,1.6265;-6.4183,-2.3034,-1.4102;8.1903,-.223,.7833;7.5978,-2.0538,-.2107;7.3077,-1.8444,1.9343;3.4871,.252,.2417;6.0005,-.712,.6254;-2.7414,2.351,-.3578;-4.2504,-1.4788,.2371;-2.1021,.1692,.0132;-4.3587,.7768,-.1385;2.0892,.2414,.1252;-.6993,.2576,.0414;4.2231,-.1326,-.8267;1.3987,1.4354,-.062;1.3856,-.9456,.2885;.0082,1.4558,-.1068;.001,-.9416,.2422;5.7221,.0398,-.527;-6.4086,-.4917,.107;-2.999,1.1696,-.1696;-4.9126,-.459,.0808;-7.1834,.369,.8881;-7.1137,-1.4572,-.618;-8.5615,.2917,.9657;-8.4915,-1.5671,-.5875;-9.2121,-.6856,.2161;7.2624,-1.1967,.7725;1.9313,-1.8648,.4573;-.5096,2.3899,-.2518;-.5431,-1.8706,.3699;6.3108,-.2744,-1.3901;-2.5045,-.7586,.1429;-4.9829,1.5606,-.2886;-9.0999,.9815,1.603;-8.9784,-2.3281,-1.1839;-10.2918,-.7615,.2586; 0.3758312 0.0340286 0.0325741 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= 1337 RedAO= T EigKep= 1.08D-06 NBF= 1337 NBsUse= 1333 1.00D-06 EigRej= 8.60D-07 NBFU= 1333 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= 1360 1360 1360 1360 1360 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2323.24502842531 -2323.30894102205 -0.063912596741 -2323.37281999078 -0.063878968733 -2323.37396419891 -0.001144208131 -2323.37407031155 -0.000106112644 -2323.37407778702 -0.000007475471 -2323.37407991874 -0.000002131711 -2323.37407997609 -0.000000057358 -2323.37407999852 -0.000000022423 -2323.37407999916 -0.000000000644 -2323.37407999846 0.000000000704 -2323.37407999895 -0.000000000493 -2323.37408000 12 2.315314157528e+03 -1.219097240335e+04 4.198220462465e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2826441823 LenY= 2824102453 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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6.75730 6.76148 6.77987 6.79274 6.81412 6.82010 6.83113 6.84006 6.84249 6.84861 6.86169 6.86255 6.88308 6.90428 6.91153 6.91705 6.92054 6.92986 6.93669 6.95140 6.95919 6.96699 6.98527 7.02194 7.06951 7.08686 7.09591 7.10784 7.11838 7.13524 7.13750 7.14514 7.14871 7.15487 7.18136 7.19224 7.22697 7.23351 7.25051 7.26327 7.27657 7.28348 7.29459 7.30291 7.31965 7.32996 7.33299 7.34014 7.34367 7.35646 7.36055 7.37837 7.38126 7.39962 7.40145 7.40635 7.40795 7.44384 7.44803 7.47274 7.49749 7.50730 7.51038 7.51624 7.52274 7.52739 7.53017 7.56142 7.57618 7.58323 7.59648 7.60482 7.60828 7.61215 7.62719 7.64102 7.66862 7.67857 7.68871 7.69233 7.70607 7.72547 7.74513 7.74820 7.77002 7.82544 7.84381 7.88044 7.89407 7.92492 7.93658 7.95103 7.96103 7.96143 7.98770 8.02375 8.04209 8.04383 8.05284 8.07506 8.08207 8.13025 8.14839 8.16046 8.20444 8.26810 8.28463 8.31166 8.32069 8.32645 8.33044 8.39823 8.44151 8.48109 8.51027 8.51625 8.60454 8.67482 8.76938 8.78995 8.85382 8.99016 9.04797 9.10002 9.11666 9.14024 9.35632 9.37189 10.09398 10.32100 10.34400 10.55807 10.64630 10.77650 10.82854 11.10159 11.25605 11.39766 11.49722 14.38080 14.40241 14.40813 14.44014 14.46682 14.47852 14.48245 14.49230 14.56424 14.65105 14.66657 14.67231 14.84186 14.87238 14.93749 15.00181 15.07465 15.09515 15.09665 15.13744 19.26347 19.26681 19.27416 19.30185 19.31007 19.31457 19.31506 19.31858 19.32473 19.32667 19.33417 19.34270 19.34756 19.35704 19.36118 19.36706 19.36879 19.37951 19.38104 19.38588 19.38776 19.40381 19.41321 19.42292 19.42725 19.44375 19.44837 19.45245 19.48468 19.48575 19.48964 19.50791 19.62650 19.68640 19.72770 19.73185 19.74785 19.83332 19.84699 19.84822 24.00830 24.08822 24.34924 24.44146 24.47276 24.92510 24.93288 24.98784 24.99603 25.10243 25.18194 25.34747 25.36152 25.41535 25.42288 25.78664 25.78713 26.14168 27.11426 28.39958 36.10918 36.16833 50.24112 50.30359 50.43030 50.46520 66.96829 66.98452 66.98871 67.01688 67.02276 67.02643 67.04615 67.06346 216.10937 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl F F F F F F F F O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H -0.403173 -0.486480 -0.518302 -0.505588 -0.567944 -0.578756 -0.455431 -0.464931 -0.414674 -0.684540 -0.810990 -0.833447 -0.809772 -0.986238 -0.828606 -0.294693 0.708201 1.264280 0.959105 -0.000036 -0.301406 -0.354447 0.596255 1.450870 1.488932 0.873803 -0.050259 -0.216437 -0.270139 -0.210981 -0.005835 1.808520 0.164550 0.200382 0.161448 0.223216 0.366534 0.282879 0.171749 0.170415 0.161965 -0.00000 -9.4122 -3.3729 -0.4491 10.0083 -105.6462 -199.2467 -187.6476 -6.2198 -9.3545 0.9313 58.5340 -35.0665 -23.4674 -6.2198 -9.3545 0.9313 -785.1574 -42.7722 -3.9621 70.8629 -41.2005 -50.4108 66.4407 -5.1218 4.1255 -4.9981 -22885.0067 -2354.1084 -806.8981 166.6505 -619.6479 -105.8955 11.2010 23.1195 15.7244 -5828.9303 -5415.6021 -530.6494 151.5571 35.5206 -49.7838 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON30 APULGAR 2024-10-03T00:00:00.000 0 Single Point Novaluron CONF39 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2323.37408 RMSD=3.428e-09 Dipole=-3.7212162,0.6537337,-1.1089523 Quadrupole=43.5025776,-18.1501842,-25.3523934,7.8902297,-3.127587,2.204925 PG=C01 [X(C17H9Cl1F8N2O4)] 0 2.2058944591 -0.8444860345 2.7866827781 0 3.8366936316 1.5928327283 1.1639000194 0 3.8739105451 1.5824956145 -1.012365542 0 5.8785156036 -0.2535186959 1.2604865626 0 -6.6600081967 -1.9536641773 0.7684391838 0 -6.5538490252 2.167901443 -1.537858657 0 8.0604381295 -0.6909167581 -0.6427509304 0 7.4503167045 0.8908227141 -1.9906320082 0 7.1397453031 -1.1875488126 -2.5501996597 0 3.3715844791 -0.3305835323 0.0808525829 0 5.8651037398 -0.3592902379 -1.0030926388 0 -2.8162383881 -0.4849376293 2.371577529 0 -4.3916631216 0.3247936627 -1.3914919671 0 -2.2153584514 -0.0607786265 0.1884895164 0 -4.4603494996 -0.1237967227 0.8522872336 0 1.975040851 -0.2111849123 0.1383452496 0 -0.8117932468 -0.1252783036 0.2350651246 0 4.1131936434 0.80125265 0.0865616679 0 1.3054967425 -0.4565165169 1.3337007971 0 1.2511297413 0.0606172719 -1.0161417592 0 -0.0839530781 -0.4151901658 1.3945363108 0 -0.1326576314 0.1091656138 -0.9702238382 0 5.6112678189 0.452693068 0.1135999495 0 -6.5324671389 0.1065372678 -0.3824526286 0 -3.0944104303 -0.2405062368 1.205189965 0 -5.0359704576 0.1122825203 -0.3704292547 0 -7.302314933 -0.9253230376 0.1595856045 0 -7.2446517448 1.1303643981 -1.01480062 0 -8.6822155415 -0.9638652595 0.0854117324 0 -8.6241990124 1.147448338 -1.1027058576 0 -9.3397623359 0.0867691853 -0.5502988618 0 7.117506151 -0.3308917543 -1.531804132 0 1.7804154797 0.2263265244 -1.9454680754 0 -0.5853806106 -0.6085321129 2.3288059694 0 -0.6926172938 0.3219654628 -1.873850867 0 6.2045288798 1.3682986009 0.1149372412 0 -2.6337556591 0.1490282104 -0.7173779238 0 -5.0705115575 -0.2584665261 1.6498675842 0 -9.2167241996 -1.8018545125 0.5141732987 0 -9.1163304356 1.9773312943 -1.5935346479 0 -10.4208803484 0.0791951435 -0.6161959444