Gaussian 16 GINC-BELVIS27 VALENTIN Optimization Methoxychlor/ CONF17 octanol EM64L-G16RevC.01 9-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 89 89 576 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C16H15Cl3O2)] C1[X(C16H15Cl3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 330.52899999999977 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5319,-2.8707,.4721;-.0733,-1.9266,-1.8088;1.3379,-2.9692,.4574;-4.7256,2.5134,.2668;4.8957,2.1678,.1981;-.0181,-.6262,.6532;-1.2676,.207,.4525;1.2829,.1187,.4364;-.0682,-2.0032,-.0388;-1.6503,.7862,-.7515;1.6802,.6836,-.7695;-2.0812,.4398,1.5624;2.135,.2774,1.5303;-2.8003,1.5589,-.8554;2.8807,1.3725,-.8909;-3.2225,1.2123,1.4815;3.3273,.9663,1.4321;-3.5982,1.7783,.2638;3.717,1.5184,.2123;-5.15,3.1052,-.9446;5.3361,2.7443,-1.015;-.0218,-.9045,1.7109;-1.0649,.6559,-1.6496;1.0666,.6073,-1.655;-1.8145,.0105,2.5208;1.8585,-.1437,2.4895;-3.0504,1.9821,-1.8187;3.1397,1.7883,-1.8552;-3.8306,1.3787,2.3619;3.9649,1.0774,2.3002;-4.4169,3.8172,-1.3332;-6.0688,3.6428,-.7196;-5.3637,2.3583,-1.714;5.4793,1.9949,-1.7982;6.2956,3.2117,-.8035;4.6482,3.5124,-1.3787; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5012283/Gau-12786.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5012283/" chk=/home/valentin/Almacen/Insecticides/G3/Methoxychlor/gaussian/octanol/CONF17 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Methoxychlor/ CONF17 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 9 9 9 18 20 19 21 7 8 9 22 10 12 11 13 14 23 15 24 16 25 17 26 18 27 19 28 18 29 19 30 31 32 33 34 35 36 1.7765 1.7717 1.7767 1.3459 1.4135 1.3459 1.4134 1.5152 1.5147 1.5419 1.0937 1.3899 1.3957 1.3897 1.3957 1.3894 1.0799 1.3894 1.0799 1.3805 1.0834 1.3805 1.0835 1.3919 1.0815 1.392 1.0815 1.3944 1.0829 1.3945 1.0829 1.0933 1.088 1.0934 1.0934 1.088 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 4 4 4 31 31 32 5 5 5 34 34 35 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 9 22 9 22 22 10 12 12 11 13 13 2 3 6 3 6 6 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 14 16 16 15 17 17 31 32 33 32 33 33 34 35 36 35 36 36 118.5747 118.6028 114.7635 113.8792 105.3768 113.7548 105.4603 101.9311 124.8196 117.8465 117.3154 124.7298 117.9072 117.3478 107.8209 107.8313 109.4986 107.7476 114.2 109.5407 121.6292 121.3918 116.979 121.6272 121.3555 117.0172 121.9132 119.5928 118.4931 121.8865 119.6003 118.5122 120.1387 118.3982 121.4626 120.118 118.3876 121.4942 120.0698 120.1743 119.7556 120.0764 120.1774 119.7458 124.6177 116.4514 118.9304 124.6354 116.4235 118.9406 112.0809 106.4498 112.069 108.5386 109.015 108.5472 112.086 106.4501 112.0876 108.5505 109.0028 108.5226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 18 18 18 21 21 19 19 19 8 8 9 9 22 22 7 7 9 9 22 22 7 7 7 8 8 8 22 22 22 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 23 23 8 8 24 24 7 7 25 25 8 8 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 20 20 20 19 19 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 14 16 31 32 33 15 17 34 35 36 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 14 23 14 23 16 25 16 25 15 24 15 24 17 26 17 26 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 15 0.4372 -179.8383 -61.6396 179.8361 61.308 -0.3069 179.9439 -61.4759 179.9823 61.4735 63.5806 -114.8067 -69.9988 111.6139 179.1323 0.745 -62.782 115.76 70.8551 -110.6029 -178.2855 0.2566 -53.8945 67.108 -171.953 172.0523 -66.9452 53.9938 59.056 -179.9415 -59.0025 -178.8497 1.0986 -0.4546 179.4937 178.4963 -1.151 -0.0136 -179.6609 178.9697 -0.9218 0.4202 -179.4712 -178.6112 1.0217 0.0398 179.6728 0.4422 -179.8057 -179.5083 0.2438 -0.3711 179.7988 179.5249 -0.3053 0.4936 -179.6876 -179.8554 -0.0365 -0.5479 179.6612 179.8152 0.0243 179.7655 0.0473 0.0211 -179.697 -179.8871 -0.1438 -0.0623 179.681 179.7552 -0.5039 -0.0644 179.6765 -179.6436 0.5923 0.1483 -179.6159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 597 A 576 A 927 597 2097.3288147740 36 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= 576 RedAO= T EigKep= 1.67D-06 NBF= 576 NBsUse= 571 1.00D-06 EigRej= 9.56D-07 NBFU= 571 Berny optimization. local minimum Step number 15 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00325 0.00800 0.01029 0.01499 0.01616 0.01684 0.01837 0.01989 0.02184 0.02204 0.02205 0.02213 0.02214 0.02228 0.02233 0.02242 0.02249 0.02252 0.02276 0.02283 0.02288 0.02316 0.02406 0.02469 0.05811 0.05952 0.06447 0.09324 0.09975 0.10124 0.10262 0.10734 0.10735 0.14079 0.15544 0.15972 0.15990 0.16000 0.16000 0.16001 0.16004 0.16006 0.16013 0.16055 0.16089 0.16236 0.16510 0.19788 0.22009 0.22019 0.22540 0.22720 0.23105 0.23140 0.24144 0.24368 0.24908 0.25012 0.25306 0.26124 0.26902 0.27575 0.28154 0.28888 0.29936 0.30422 0.33966 0.34316 0.34420 0.34424 0.34429 0.34472 0.34865 0.35044 0.35120 0.35323 0.35586 0.35632 0.35651 0.35782 0.35849 0.36283 0.36938 0.37234 0.40195 0.42732 0.42898 0.43178 0.43481 0.45006 0.45953 0.46685 0.46935 0.47264 0.47989 0.48186 0.48557 0.49373 0.52222 0.56043 0.59124 -4.69698422e-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 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 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 3.42885 3.41450 3.43177 2.57980 2.70705 2.57952 2.70700 2.88210 2.88177 2.94807 2.06354 2.63792 2.65140 2.63766 2.65092 2.63736 2.04112 2.63680 2.04171 2.62059 2.05043 2.62069 2.05007 2.63998 2.04380 2.64074 2.04391 2.64437 2.04858 2.64452 2.04858 2.06845 2.05854 2.06849 2.06838 2.05854 2.06844 2.06919 2.06964 2.01137 1.98501 1.84240 1.97827 1.84600 1.77140 2.17476 2.05638 2.05200 2.16558 2.06389 2.05362 1.88381 1.87992 1.91248 1.87746 1.99539 1.91117 2.12292 2.11085 2.04938 2.12256 2.10905 2.05157 2.12285 2.08728 2.07306 2.12174 2.08681 2.07463 2.09084 2.07685 2.11550 2.08997 2.07799 2.11522 2.09422 2.11078 2.07818 2.09399 2.11101 2.07818 2.17417 2.02548 2.08353 2.17378 2.02494 2.08445 1.94050 1.84446 1.93985 1.90962 1.91778 1.91006 1.93983 1.84429 1.94029 1.90994 1.91835 1.90954 0.01137 -3.13118 -1.07577 3.13707 1.06656 -0.01107 3.13463 -1.06572 -3.13597 1.07718 1.14728 -1.98384 -1.17934 1.97272 -3.10599 0.04607 -1.01346 2.11278 1.31626 -1.84068 -3.04133 0.08491 -0.89870 1.21830 -2.95708 3.04225 -1.12393 0.98388 1.07104 -3.09514 -0.98733 -3.13300 0.01845 -0.00185 -3.13358 3.12866 -0.01431 -0.00321 3.13700 3.13320 -0.00988 0.00687 -3.13621 -3.12888 0.01187 -0.00164 3.13911 0.00301 -3.13800 3.13507 -0.00593 -0.00475 3.13841 3.13828 -0.00175 0.00707 -3.14036 -3.13315 0.00261 -0.00568 3.13855 3.13676 -0.00220 3.14146 0.00085 -0.00073 -3.14134 -3.14008 -0.00272 -0.00008 3.13727 3.13670 -0.00579 0.00084 3.14153 -3.13765 0.00783 0.00136 -3.13635 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 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-0.00001 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00000 0.00002 0.00001 -0.00007 -0.00002 -0.00008 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00007 0.00003 0.00009 0.00004 3.42885 3.41447 3.43174 2.57980 2.70706 2.57950 2.70701 2.88212 2.88177 2.94810 2.06353 2.63792 2.65142 2.63765 2.65094 2.63738 2.04112 2.63682 2.04171 2.62059 2.05044 2.62068 2.05008 2.63998 2.04380 2.64073 2.04391 2.64438 2.04858 2.64454 2.04858 2.06845 2.05854 2.06849 2.06839 2.05854 2.06844 2.06918 2.06962 2.01137 1.98501 1.84240 1.97826 1.84599 1.77142 2.17478 2.05637 2.05199 2.16559 2.06389 2.05361 1.88384 1.87992 1.91248 1.87746 1.99537 1.91116 2.12292 2.11087 2.04936 2.12256 2.10906 2.05156 2.12285 2.08729 2.07305 2.12174 2.08681 2.07463 2.09084 2.07683 2.11551 2.08997 2.07798 2.11524 2.09422 2.11077 2.07818 2.09400 2.11100 2.07818 2.17418 2.02549 2.08352 2.17379 2.02495 2.08444 1.94050 1.84446 1.93984 1.90963 1.91779 1.91006 1.93982 1.84429 1.94028 1.90994 1.91836 1.90956 0.01114 -3.13139 -1.07557 3.13727 1.06675 -0.01045 3.13520 -1.06615 -3.13641 1.07674 1.14730 -1.98384 -1.17931 1.97274 -3.10598 0.04607 -1.01340 2.11287 1.31632 -1.84060 -3.04126 0.08501 -0.89872 1.21830 -2.95708 3.04225 -1.12391 0.98389 1.07105 -3.09512 -0.98732 -3.13302 0.01843 -0.00186 -3.13359 3.12867 -0.01430 -0.00322 3.13700 3.13324 -0.00984 0.00689 -3.13619 -3.12891 0.01181 -0.00165 3.13907 0.00301 -3.13799 3.13508 -0.00593 -0.00475 3.13841 3.13828 -0.00174 0.00709 -3.14035 -3.13315 0.00260 -0.00569 3.13853 3.13677 -0.00220 3.14149 0.00086 -0.00071 -3.14133 -3.14015 -0.00274 -0.00016 3.13724 3.13667 -0.00580 0.00081 3.14152 -3.13758 0.00786 0.00144 -3.13631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001061 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.803416e-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 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 9 9 9 18 20 19 21 7 8 9 22 10 12 11 13 14 23 15 24 16 25 17 26 18 27 19 28 18 29 19 30 31 32 33 34 35 36 1.8145 1.8069 1.816 1.3652 1.4325 1.365 1.4325 1.5251 1.525 1.5601 1.092 1.3959 1.4031 1.3958 1.4028 1.3956 1.0801 1.3953 1.0804 1.3868 1.085 1.3868 1.0849 1.397 1.0815 1.3974 1.0816 1.3993 1.0841 1.3994 1.0841 1.0946 1.0893 1.0946 1.0945 1.0893 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 19 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 4 4 4 31 31 32 5 5 5 34 34 35 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 9 22 9 22 22 10 12 12 11 13 13 2 3 6 3 6 6 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 14 16 16 15 17 17 31 32 33 32 33 33 34 35 36 35 36 36 118.5557 118.5816 115.2432 113.7324 105.5615 113.3466 105.7679 101.4938 124.6045 117.8219 117.571 124.0787 118.2522 117.6636 107.9346 107.7113 109.5768 107.5703 114.3276 109.5021 121.6341 120.9429 117.4208 121.6136 120.8399 117.5464 121.6301 119.5925 118.7773 121.567 119.5654 118.8677 119.7961 118.9947 121.2092 119.7465 119.0602 121.1933 119.9897 120.9386 119.0708 119.9769 120.9521 119.0708 124.5708 116.0515 119.3777 124.5487 116.0206 119.4303 111.1825 105.6799 111.1454 109.4134 109.8807 109.4383 111.1438 105.6702 111.1707 109.4314 109.9134 109.4088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 18 18 18 21 21 19 19 19 8 8 9 9 22 22 7 7 9 9 22 22 7 7 7 8 8 8 22 22 22 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 23 23 8 8 24 24 7 7 25 25 8 8 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 20 20 20 19 19 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 14 16 31 32 33 15 17 34 35 36 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 14 23 14 23 16 25 16 25 15 24 15 24 17 26 17 26 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 0.6512 -179.4034 -61.6371 179.741 61.1092 -0.6343 179.6011 -61.0611 -179.6781 61.7177 65.7343 -113.6659 -67.5714 113.0284 -177.9599 2.6399 -58.0672 121.0535 75.4163 -105.4631 -174.2556 4.8651 -51.492 69.8034 -169.4281 174.308 -64.3966 56.3719 61.3661 -177.3386 -56.57 -179.5078 1.0573 -0.1062 -179.5411 179.2592 -0.8201 -0.1839 179.7368 179.519 -0.5659 0.3935 -179.6914 -179.2714 0.6801 -0.0937 179.8578 0.1724 -179.794 179.6263 -0.34 -0.272 179.8176 179.8103 -0.1001 0.4052 -179.9294 -179.5162 0.1493 -0.3252 179.8258 179.7229 -0.126 179.9926 0.0489 -0.0418 -179.9855 -179.9132 -0.1561 -0.0048 179.7523 179.7198 -0.3318 0.0481 179.9965 -179.7739 0.4487 0.0779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0430527662 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5319,-2.8707,.4721;-.0733,-1.9266,-1.8088;1.3379,-2.9692,.4574;-4.7256,2.5134,.2668;4.8957,2.1678,.1981;-.0181,-.6262,.6533;-1.2676,.207,.4525;1.2829,.1187,.4364;-.0682,-2.0032,-.0388;-1.6503,.7862,-.7515;1.6802,.6836,-.7695;-2.0812,.4398,1.5624;2.135,.2774,1.5303;-2.8003,1.5589,-.8553;2.8807,1.3725,-.8909;-3.2225,1.2123,1.4815;3.3273,.9663,1.4321;-3.5982,1.7783,.2638;3.717,1.5184,.2123;-5.15,3.1052,-.9446;5.3361,2.7443,-1.015;-.0218,-.9045,1.7109;-1.0649,.6559,-1.6496;1.0666,.6073,-1.655;-1.8145,.0105,2.5208;1.8585,-.1437,2.4895;-3.0504,1.9821,-1.8187;3.1397,1.7883,-1.8552;-3.8306,1.3787,2.3619;3.9649,1.0774,2.3002;-4.4169,3.8172,-1.3332;-6.0688,3.6428,-.7196;-5.3637,2.3583,-1.714;5.4793,1.9949,-1.7982;6.2956,3.2117,-.8035;4.6482,3.5124,-1.3787; 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8.308165 2.844863 9.102394 3.664124 9.146911 2.405457 10.611578 0.000000 2.829410 3.706223 2.782099 6.028548 6.036593 1.091977 2.100489 2.103082 2.074867 3.414541 3.411500 2.480700 2.494460 4.535096 4.536351 3.867380 3.880162 4.718408 4.725395 7.082390 7.087934 0.000000 4.067175 2.764451 4.874885 4.561155 6.519411 2.836655 2.160047 3.229759 3.234370 1.080116 2.906699 3.387188 4.604963 2.121995 4.130190 3.856536 5.464222 3.377492 5.277232 4.858177 6.859761 3.849265 0.000000 4.879933 2.865424 4.342094 6.298721 4.562315 2.824155 3.100596 2.159102 3.336297 2.790402 1.080426 4.422162 3.387373 3.967689 2.123363 5.248171 3.857291 5.069816 3.378422 6.660653 4.860486 3.838167 2.095072 0.000000 3.629973 5.151802 4.840769 4.477339 7.461298 2.681568 2.156266 3.743308 3.741762 3.382088 4.817347 1.085042 4.142298 3.862828 5.948589 2.132874 5.402088 3.388682 6.199833 5.762754 8.464448 2.188059 4.296118 5.037031 0.000000 4.841321 4.996920 3.399799 7.625155 4.477733 2.689834 3.840446 2.155591 3.643530 4.974005 3.382264 4.211563 1.084852 6.124230 3.863821 5.508167 2.133739 6.354005 3.389146 8.655723 5.763389 2.208003 5.209245 4.295069 3.785671 0.000000 5.511496 4.960413 7.057777 2.739307 8.329722 4.725608 3.404312 5.286997 5.290429 2.140285 5.024360 3.859151 6.527847 1.081533 6.074351 3.404210 7.369240 2.164989 7.179747 2.554778 8.566751 5.497936 2.417339 4.269507 4.944154 7.014329 0.000000 7.064056 4.930063 5.744350 8.162894 2.738961 4.719820 5.214656 3.404303 5.343090 5.024768 2.140771 6.360500 3.860389 6.022747 1.081591 7.176201 3.405019 7.036141 2.165236 8.449091 2.554569 5.497273 4.404711 2.420388 6.817710 4.945222 6.209000 0.000000 5.226148 6.622778 7.071831 2.540991 9.111321 4.663371 3.419829 5.643937 5.646822 3.861042 6.348661 2.155011 6.241128 3.392054 7.454843 1.084062 7.352733 2.146509 7.908996 3.971448 9.921153 4.526513 4.940442 6.282072 2.466534 6.066030 4.297808 8.121927 0.000000 7.075193 6.436700 5.102350 9.246310 2.540365 4.668787 5.711736 3.419192 5.573053 6.519077 3.861395 6.242341 2.155200 7.639663 3.392944 7.392884 1.084062 8.033525 2.146579 10.116287 3.970873 4.543006 6.513070 4.941193 5.980933 2.468206 8.357626 4.298276 7.980201 0.000000 7.465871 7.281224 9.153224 2.093641 9.739715 6.600320 5.140538 7.092543 7.405792 4.171760 6.876828 5.053898 8.142758 2.836508 7.743843 4.037315 8.888172 2.733147 8.715440 1.094575 9.933738 7.180218 4.657733 6.263953 6.042113 8.552987 2.351393 7.832662 4.470726 9.775642 0.000000 7.990812 8.348078 10.068231 2.020448 11.257301 7.573897 6.051656 8.305865 8.301143 5.295414 8.300489 5.631845 9.307897 3.906931 9.273707 4.364750 10.183891 3.273374 10.176899 1.089332 11.561944 7.991572 5.944500 7.729614 6.497353 9.555010 3.638019 9.462348 4.432650 11.023181 1.782519 0.000000 6.769144 6.888197 8.886815 2.093208 10.581892 6.594515 5.132279 7.400735 7.076336 4.169272 7.317871 5.042439 8.565017 2.837210 8.392132 4.028576 9.499882 2.728976 9.430538 1.094598 10.849941 7.161268 4.655471 6.607680 6.027112 8.883631 2.360260 8.547631 4.460549 10.430181 1.791958 1.782811 0.000000 8.893760 6.743210 6.961990 10.454923 2.093119 6.590569 7.350493 5.131137 7.089375 7.329283 4.168949 8.433290 5.043531 8.365900 2.836628 9.347508 4.029442 9.325332 2.728884 10.767510 1.094542 7.182920 6.717497 4.659398 8.719517 6.029480 8.564787 2.359358 10.235320 4.462075 10.110852 11.760200 10.897483 0.000000 10.072907 8.215110 8.103017 11.207925 2.020296 7.571467 8.290556 6.050146 8.297608 8.393939 5.295103 9.186265 5.631460 9.345352 3.907022 10.059720 4.364116 10.141379 3.273303 11.592274 1.089332 7.998379 7.941225 5.946743 9.365588 6.497609 9.607765 3.637841 10.837709 4.431402 10.890212 12.518833 11.869096 1.782689 0.000000 9.158301 7.239280 7.621469 9.647199 2.093468 6.596837 7.061782 5.140172 7.435351 6.976278 4.172464 7.980597 5.053698 7.807537 2.837756 8.715422 4.036677 8.644117 2.733809 9.934736 1.094569 7.166601 6.517561 4.659504 8.317754 6.041327 7.986912 2.352488 9.531092 4.468382 9.188445 10.852172 10.217694 1.792265 1.782463 0.000000 C16H15Cl3O2 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 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4879,3.0226,-.1886;.0902,1.8621,1.9883;1.4411,3.0726,-.3038;-4.8736,-2.22,-.3917;4.8791,-2.2106,-.3471;.0017,.7363,-.609;-1.2878,-.0638,-.4573;1.2881,-.0683,-.4567;.0096,2.0729,.1955;-1.7058,-.677,.725;1.6196,-.8052,.6814;-2.1075,-.2051,-1.5872;2.1905,-.0874,-1.5306;-2.8951,-1.4043,.7915;2.808,-1.532,.7618;-3.2896,-.9287,-1.5421;3.3736,-.8085,-1.472;-3.6948,-1.5328,-.3467;3.6936,-1.5345,-.3192;-5.3458,-2.8487,.8057;5.2652,-2.965,.8078;.0004,1.1018,-1.638;-1.1204,-.5971,1.6292;.9596,-.8306,1.5364;-1.8161,.2617,-2.5223;1.9625,.4726,-2.4313;-3.1796,-1.8591,1.7306;3.0249,-2.0862,1.6649;-3.914,-1.0316,-2.4224;4.0625,-.8185,-2.3089;-4.6415,-3.6093,1.1573;-6.288,-3.3245,.5365;-5.5225,-2.1117,1.5955;5.3727,-2.3181,1.6842;6.2305,-3.4058,.5622;4.5446,-3.7615,1.0186; 0.2873248 0.1582051 0.1193452 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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 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= 576 RedAO= T EigKep= 1.09D-06 NBF= 576 NBsUse= 572 1.00D-06 EigRej= 9.42D-07 NBFU= 572 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= 583 583 583 583 583 MxSgAt= 36 MxSgA2= 36. 1 -8.61832254e-03 -1.71069741e+00 9.18094411e-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 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015029656 -0.008005208 0.005568009 -0.000072522 0.000935796 -0.017362539 0.014438596 -0.009000561 0.005505972 -0.008730036 0.003898360 0.006633684 0.009085716 0.003197826 0.006486861 0.000001686 0.002598190 0.004985512 0.000584406 0.000589479 -0.000058320 -0.000424871 0.000618636 0.000037965 0.000106083 0.004606052 0.001721811 0.002715064 -0.000134640 -0.004304602 -0.002766959 0.000289945 -0.004253684 0.000664271 -0.001596364 0.004768077 -0.000675650 -0.001445911 0.004793603 -0.000675411 0.002058266 -0.005926129 0.000722886 0.001946444 -0.005863253 -0.002155970 0.000063321 0.004325237 0.002255395 -0.000208321 0.004278169 0.007395325 -0.005112294 0.001035169 -0.007738724 -0.004573487 0.001070655 -0.005510800 0.006053753 -0.009506511 0.005694092 0.005788357 -0.009628417 0.000063836 -0.000059673 -0.001104216 0.000915756 -0.000661911 0.000161221 -0.000931805 -0.000417168 0.000180637 0.000348544 -0.000756652 0.001021649 -0.000378829 -0.000722693 0.000973548 -0.000628584 0.000370678 0.000279738 0.000720622 0.000362185 0.000274197 -0.001485675 0.000905283 -0.000044771 0.001552862 0.000776983 -0.000077172 0.001971872 0.000593331 0.000650592 -0.001088325 0.000366009 0.001352351 0.000207766 -0.002155358 -0.000023595 -0.000377294 -0.002152603 0.000002825 0.001161127 0.000247509 0.001332501 -0.001934793 0.000736443 0.000713226 0.017362539 0.004322861 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2150.08428514868 -2150.08428609229 -0.000000943614 -2150.08428609340 -0.000000001103 -2150.08428610323 -0.000000009834 -2150.08428610352 -0.000000000286 -2150.08428610373 -0.000000000215 -2150.08428610372 0.000000000009 -2150.08428610369 0.000000000036 -2150.08428610368 0.000000000005 -2150.08428610 9 2.143480049948e+03 -9.231520061941e+03 2.858793679662e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886712731 LenY= 1886355725 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) PT96413.500S Sun Apr 9 11:35:29 2023 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 Cl Cl Cl O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.079012 -0.264048 -0.073627 -0.218195 -0.218242 0.566480 0.774050 0.763810 -0.008504 -0.850438 -0.848598 -0.012096 0.011984 0.217843 0.216339 -0.506946 -0.507647 -0.429953 -0.422547 -0.275653 -0.275660 0.201908 0.143211 0.143218 0.152014 0.151896 0.159854 0.159845 0.155180 0.155169 0.167068 0.173747 0.168443 0.168423 0.173712 0.166972 -0.00000 -101.57130 -101.56872 -101.56856 -19.15913 -19.15913 -10.36578 -10.24013 -10.24004 -10.21974 -10.21639 -10.21636 -10.18871 -10.18824 -10.18086 -10.18079 -10.18010 -10.18009 -10.17638 -10.17619 -10.17403 -10.17375 -9.48635 -9.48353 -9.48340 -7.25139 -7.24864 -7.24850 -7.24069 -7.24066 -7.23796 -7.23780 -7.23777 -7.23765 -1.07083 -1.07079 -0.94640 -0.87186 -0.86104 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0.87736 0.88039 0.89026 0.89446 0.90063 0.90147 0.91438 0.92048 0.92362 0.93748 0.94296 0.94441 0.96057 0.96564 0.96834 0.97137 0.98420 0.99202 1.00087 1.01205 1.01332 1.01935 1.02187 1.02488 1.03472 1.03879 1.04788 1.05102 1.05668 1.06063 1.08125 1.08458 1.09013 1.09215 1.10509 1.10776 1.12526 1.14211 1.16095 1.16436 1.16573 1.18855 1.21147 1.22111 1.22966 1.24053 1.27546 1.27939 1.28587 1.29136 1.29862 1.30546 1.31280 1.31680 1.34896 1.37452 1.38462 1.40485 1.41574 1.43064 1.44613 1.44749 1.46170 1.47997 1.48807 1.50016 1.50753 1.51712 1.52947 1.54240 1.54394 1.55417 1.56351 1.57100 1.57315 1.58428 1.58627 1.59632 1.60125 1.60737 1.60838 1.61021 1.61654 1.64188 1.67096 1.68631 1.68866 1.69563 1.69872 1.70577 1.71299 1.72086 1.73045 1.73661 1.75042 1.75758 1.78367 1.78990 1.79181 1.79260 1.80500 1.80790 1.82292 1.82545 1.85384 1.86084 1.86677 1.88262 1.88837 1.89609 1.90562 1.92191 1.92465 1.93531 1.95980 1.96829 1.97150 1.99717 2.00731 2.01359 2.03157 2.03847 2.05469 2.06444 2.06736 2.07854 2.08316 2.08862 2.10152 2.11039 2.11364 2.12311 2.12522 2.14771 2.15002 2.19538 2.20844 2.21051 2.22016 2.28118 2.29351 2.29607 2.29962 2.32496 2.32775 2.34225 2.35308 2.35701 2.36990 2.40109 2.40501 2.41232 2.43153 2.43618 2.44561 2.44963 2.45034 2.46912 2.49187 2.49307 2.50741 2.52806 2.52997 2.53698 2.55257 2.55987 2.57192 2.57411 2.60596 2.62728 2.63753 2.65747 2.66408 2.68395 2.70494 2.71257 2.71717 2.72696 2.73262 2.74484 2.75598 2.77542 2.77825 2.79458 2.80934 2.81769 2.81847 2.82685 2.83175 2.83503 2.84559 2.86475 2.87298 2.87607 2.88921 2.91554 2.94492 2.94782 2.95195 2.96400 2.97093 2.99013 3.03745 3.04417 3.04486 3.05188 3.07014 3.09705 3.10300 3.11213 3.11595 3.12180 3.12385 3.20642 3.21016 3.23748 3.23915 3.25322 3.31857 3.34291 3.37680 3.39910 3.40698 3.46244 3.46663 3.51498 3.51784 3.60199 3.61122 3.63026 3.63841 3.72417 3.74107 3.78480 3.78511 3.83672 3.83742 3.85917 4.00836 4.00923 4.08342 4.08437 4.14657 4.15796 4.16654 4.18346 4.20417 4.21081 4.31935 4.37029 4.85079 4.86083 5.02107 5.02220 5.38204 5.38286 5.77444 5.77642 9.80940 9.81510 9.88344 23.45613 23.62416 23.63034 23.84150 23.91598 23.91609 23.95122 23.96549 23.97018 23.97187 24.05835 24.06600 24.10844 24.11561 24.18729 24.18926 25.92542 25.94970 26.03014 26.09992 26.10788 26.11822 26.56097 26.64667 26.81740 49.95501 49.95830 215.81326 215.81886 215.91076 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 Cl Cl Cl O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.076481 -0.272767 -0.057032 -0.235598 -0.235869 0.150473 1.006454 0.963506 0.029531 -0.861788 -0.845019 -0.212204 0.038452 0.193155 0.197677 -0.423969 -0.473636 -0.447141 -0.373563 -0.271366 -0.270984 0.204379 0.146938 0.147907 0.154966 0.154786 0.161607 0.161290 0.157763 0.157560 0.169421 0.175821 0.170462 0.170028 0.175883 0.169359 -0.00000 -5.94575770e-02 -1.77601603e+00 9.10820766e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1511 -4.5142 2.3151 5.0755 -133.0428 -145.6508 -133.3225 -0.3760 -0.8938 -16.2131 4.2959 -8.3122 4.0162 -0.3760 -0.8938 -16.2131 -9.8216 -47.8705 -0.0067 5.2474 -85.1752 85.0475 -0.7069 -3.8983 32.8151 -1.5587 -6887.8489 -3496.9468 -1019.5816 5.2581 -26.3311 -23.5574 -100.7135 2.6892 -22.8536 -1490.1614 -1313.2601 -772.1349 -272.2366 2.5354 4.7874 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2150.0842861 2.246E-9 6.232E-6 3.2028478,-7.9617146,4.7588668,-0.1504378,0.1835109,-11.236976 C01 [X(C16H15Cl3O2)] 0.0083983 1.7026807 -1.0431541 -0.000004851 -0.000004180 -0.000002200 0.000002201 0.000003706 -0.000001208 -0.000004411 0.000004589 -0.000006170 0.000002836 -0.000009355 -0.000000518 -0.000004177 -0.000013404 0.000000056 0.000000954 0.000014109 0.000018140 0.000006295 0.000000878 -0.000017898 -0.000004933 0.000000283 -0.000012483 0.000005983 -0.000020016 -0.000017970 0.000005895 -0.000005289 0.000003594 -0.000010230 -0.000006333 0.000005018 -0.000007117 0.000000274 0.000003696 0.000011167 -0.000000811 0.000005960 -0.000006829 0.000004110 0.000001481 0.000012741 0.000003387 0.000001781 0.000005512 -0.000004622 0.000004934 -0.000010125 -0.000008959 0.000008091 -0.000009769 0.000010235 -0.000004976 0.000009678 0.000014232 -0.000009222 0.000000838 0.000004346 0.000004222 -0.000001343 0.000003509 0.000005869 0.000000296 -0.000001617 -0.000005094 -0.000000074 0.000004837 -0.000001505 -0.000000303 0.000002524 -0.000000297 -0.000001084 -0.000002655 0.000000507 -0.000001846 -0.000002945 -0.000000093 0.000002186 0.000002340 -0.000000905 -0.000000877 0.000003926 0.000001091 -0.000000141 -0.000002441 0.000001148 -0.000000535 -0.000001944 0.000002037 0.000002025 0.000002070 0.000001126 0.000000287 0.000002336 0.000002985 0.000000673 0.000000072 -0.000000941 0.000000187 -0.000000142 0.000001228 0.000000694 0.000001316 0.000005094 -0.000001802 0.000001637 0.000003424 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6026,-2.8518,.4351;.0105,-1.9255,-1.8267;1.3225,-3.013,.5481;-4.7707,2.5256,.2454;4.9732,2.1127,.1829;-.0189,-.6032,.6776;-1.2755,.2354,.4679;1.2984,.1341,.462;-.0696,-1.9962,-.023;-1.6741,.7737,-.7568;1.6539,.7683,-.7295;-2.0831,.4955,1.5853;2.2062,.1977,1.5296;-2.8331,1.542,-.8762;2.8705,1.4375,-.8672;-3.235,1.2615,1.4877;3.4174,.8631,1.414;-3.6212,1.7892,.2505;3.7609,1.4857,.2088;-5.2229,3.0805,-.9955;5.3838,2.7608,-1.0268;-.03,-.8891,1.7314;-1.097,.6014,-1.6534;.9912,.7558,-1.5827;-1.8063,.0895,2.5527;1.9602,-.2825,2.4708;-3.1036,1.9355,-1.8466;3.1052,1.9122,-1.8103;-3.8502,1.4565,2.3587;4.1104,.9084,2.2465;-4.49,3.7827,-1.4052;-6.1436,3.6136,-.7615;-5.4335,2.2935,-1.7265;5.4605,2.0454,-1.8516;6.3676,3.1791,-.8172;4.6953,3.568,-1.2962; Gaussian 16 GINC-BELVIS27 VALENTIN Optimization Methoxychlor/ CONF17 octanol EM64L-G16RevC.01 102 C1[X(C16H15Cl3O2)] 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 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6026,-2.8518,.4351;.0105,-1.9255,-1.8267;1.3225,-3.013,.5481;-4.7707,2.5256,.2454;4.9732,2.1127,.1829;-.0189,-.6032,.6776;-1.2755,.2354,.4679;1.2984,.1341,.462;-.0696,-1.9962,-.023;-1.6741,.7737,-.7568;1.6539,.7683,-.7295;-2.0831,.4955,1.5854;2.2062,.1977,1.5296;-2.8331,1.542,-.8762;2.8705,1.4375,-.8672;-3.235,1.2615,1.4877;3.4174,.8631,1.414;-3.6212,1.7892,.2505;3.7609,1.4857,.2088;-5.2229,3.0805,-.9955;5.3838,2.7608,-1.0268;-.03,-.8891,1.7314;-1.097,.6014,-1.6534;.9912,.7558,-1.5827;-1.8063,.0895,2.5527;1.9602,-.2825,2.4708;-3.1036,1.9355,-1.8466;3.1052,1.9122,-1.8103;-3.8502,1.4565,2.3587;4.1104,.9084,2.2465;-4.49,3.7827,-1.4052;-6.1436,3.6136,-.7615;-5.4335,2.2935,-1.7265;5.4605,2.0454,-1.8516;6.3676,3.1791,-.8172;4.6953,3.568,-1.2962; Optimization Methoxychlor/ CONF17 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 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G3/Methoxychlor/gaussian/octanol/CONF17/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 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 9 9 9 18 20 19 21 7 8 9 22 10 12 11 13 14 23 15 24 16 25 17 26 18 27 19 28 18 29 19 30 31 32 33 34 35 36 1.8145 1.8069 1.816 1.3652 1.4325 1.365 1.4325 1.5251 1.525 1.5601 1.092 1.3959 1.4031 1.3958 1.4028 1.3956 1.0801 1.3953 1.0804 1.3868 1.085 1.3868 1.0849 1.397 1.0815 1.3974 1.0816 1.3993 1.0841 1.3994 1.0841 1.0946 1.0893 1.0946 1.0945 1.0893 1.0946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 19 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 4 4 4 31 31 32 5 5 5 34 34 35 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 9 22 9 22 22 10 12 12 11 13 13 2 3 6 3 6 6 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 14 16 16 15 17 17 31 32 33 32 33 33 34 35 36 35 36 36 118.5557 118.5816 115.2432 113.7324 105.5615 113.3466 105.7679 101.4938 124.6045 117.8219 117.571 124.0787 118.2522 117.6636 107.9346 107.7113 109.5768 107.5703 114.3276 109.5021 121.6341 120.9429 117.4208 121.6136 120.8399 117.5464 121.6301 119.5925 118.7773 121.567 119.5654 118.8677 119.7961 118.9947 121.2092 119.7465 119.0602 121.1933 119.9897 120.9386 119.0708 119.9769 120.9521 119.0708 124.5708 116.0515 119.3777 124.5487 116.0206 119.4303 111.1825 105.6799 111.1454 109.4134 109.8807 109.4383 111.1438 105.6702 111.1707 109.4314 109.9134 109.4088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 20 18 18 18 21 21 19 19 19 8 8 9 9 22 22 7 7 9 9 22 22 7 7 7 8 8 8 22 22 22 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 23 23 8 8 24 24 7 7 25 25 8 8 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 20 20 20 19 19 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 14 16 31 32 33 15 17 34 35 36 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 14 23 14 23 16 25 16 25 15 24 15 24 17 26 17 26 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 15 0.6512 -179.4034 -61.6371 179.741 61.1092 -0.6343 179.6011 -61.0611 -179.6781 61.7177 65.7343 -113.6659 -67.5714 113.0284 -177.9599 2.6399 -58.0672 121.0535 75.4163 -105.4631 -174.2556 4.8651 -51.492 69.8034 -169.4281 174.308 -64.3966 56.3719 61.3661 -177.3386 -56.57 -179.5078 1.0573 -0.1062 -179.5411 179.2592 -0.8201 -0.1839 179.7368 179.519 -0.5659 0.3935 -179.6914 -179.2714 0.6801 -0.0937 179.8578 0.1724 -179.794 179.6263 -0.34 -0.272 179.8176 179.8103 -0.1001 0.4052 -179.9294 -179.5162 0.1493 -0.3252 179.8258 179.7229 -0.126 179.9926 0.0489 -0.0418 -179.9855 -179.9132 -0.1561 -0.0048 179.7523 179.7198 -0.3318 0.0481 179.9965 -179.7739 0.4487 0.0779 -179.6995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00115 0.00334 0.00394 0.00665 0.01038 0.01251 0.01350 0.01452 0.01516 0.01746 0.01780 0.01784 0.01821 0.02014 0.02060 0.02158 0.02255 0.02359 0.02402 0.02664 0.02725 0.02842 0.02859 0.03106 0.03124 0.05033 0.05649 0.06051 0.07254 0.07926 0.08511 0.08521 0.08560 0.08564 0.11046 0.11080 0.11597 0.11825 0.12116 0.12261 0.12797 0.12835 0.12841 0.13055 0.15581 0.16148 0.16645 0.17617 0.17678 0.18450 0.18504 0.18547 0.18593 0.18709 0.18816 0.19111 0.19177 0.19500 0.19901 0.21800 0.21900 0.24027 0.24651 0.26392 0.27728 0.28278 0.28795 0.30726 0.32074 0.32190 0.32818 0.32855 0.32888 0.33094 0.33400 0.33829 0.34121 0.34132 0.34989 0.35443 0.35519 0.35539 0.35686 0.35927 0.35941 0.36382 0.36415 0.37000 0.38342 0.39502 0.39887 0.41067 0.41133 0.45364 0.45438 0.46149 0.46322 0.48737 0.49325 0.50934 0.53513 0.53871 Angle between quadratic step and forces= 73.68 degrees. 1 2 0.00029702 0.00000014 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 3.42885 3.41450 3.43177 2.57980 2.70705 2.57952 2.70700 2.88210 2.88177 2.94807 2.06354 2.63792 2.65140 2.63766 2.65092 2.63736 2.04112 2.63680 2.04171 2.62059 2.05043 2.62069 2.05007 2.63998 2.04380 2.64074 2.04391 2.64437 2.04858 2.64452 2.04858 2.06845 2.05854 2.06849 2.06838 2.05854 2.06844 2.06919 2.06964 2.01137 1.98501 1.84240 1.97827 1.84600 1.77140 2.17476 2.05638 2.05200 2.16558 2.06389 2.05362 1.88381 1.87992 1.91248 1.87746 1.99539 1.91117 2.12292 2.11085 2.04938 2.12256 2.10905 2.05157 2.12285 2.08728 2.07306 2.12174 2.08681 2.07463 2.09084 2.07685 2.11550 2.08997 2.07799 2.11522 2.09422 2.11078 2.07818 2.09399 2.11101 2.07818 2.17417 2.02548 2.08353 2.17378 2.02494 2.08445 1.94050 1.84446 1.93985 1.90962 1.91778 1.91006 1.93983 1.84429 1.94029 1.90994 1.91835 1.90954 0.01137 -3.13118 -1.07577 3.13707 1.06656 -0.01107 3.13463 -1.06572 -3.13597 1.07718 1.14728 -1.98384 -1.17934 1.97272 -3.10599 0.04607 -1.01346 2.11278 1.31626 -1.84068 -3.04133 0.08491 -0.89870 1.21830 -2.95708 3.04225 -1.12393 0.98388 1.07104 -3.09514 -0.98733 -3.13300 0.01845 -0.00185 -3.13358 3.12866 -0.01431 -0.00321 3.13700 3.13320 -0.00988 0.00687 -3.13621 -3.12888 0.01187 -0.00164 3.13911 0.00301 -3.13800 3.13507 -0.00593 -0.00475 3.13841 3.13828 -0.00175 0.00707 -3.14036 -3.13315 0.00261 -0.00568 3.13855 3.13676 -0.00220 3.14146 0.00085 -0.00073 -3.14134 -3.14008 -0.00272 -0.00008 3.13727 3.13670 -0.00579 0.00084 3.14153 -3.13765 0.00783 0.00136 -3.13635 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00005 -0.00003 -0.00000 -0.00004 -0.00000 -0.00001 -0.00001 0.00013 -0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00002 -0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00002 0.00003 -0.00007 0.00003 0.00000 0.00005 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00041 -0.00038 0.00033 0.00033 0.00032 0.00075 0.00069 -0.00049 -0.00050 -0.00051 0.00005 0.00002 0.00014 0.00010 0.00013 0.00009 0.00028 0.00031 0.00021 0.00025 0.00020 0.00024 0.00004 0.00005 0.00004 0.00008 0.00009 0.00009 0.00007 0.00008 0.00007 -0.00006 -0.00007 -0.00003 -0.00004 0.00004 0.00006 0.00001 0.00003 0.00008 0.00008 0.00005 0.00004 -0.00008 -0.00011 -0.00004 -0.00008 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00003 0.00003 0.00002 0.00001 -0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00007 0.00003 0.00006 0.00003 -0.00012 -0.00005 -0.00014 -0.00008 -0.00008 -0.00005 -0.00007 -0.00004 0.00012 0.00006 0.00014 0.00008 0.00004 -0.00003 -0.00005 -0.00003 -0.00000 -0.00004 -0.00000 -0.00001 -0.00001 0.00013 -0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00002 -0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00002 0.00003 -0.00007 0.00003 0.00000 0.00005 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00041 -0.00038 0.00033 0.00033 0.00032 0.00075 0.00069 -0.00049 -0.00050 -0.00051 0.00005 0.00002 0.00014 0.00010 0.00013 0.00009 0.00028 0.00031 0.00021 0.00025 0.00020 0.00024 0.00004 0.00005 0.00004 0.00008 0.00009 0.00009 0.00007 0.00008 0.00007 -0.00006 -0.00007 -0.00003 -0.00004 0.00004 0.00006 0.00001 0.00003 0.00008 0.00008 0.00005 0.00004 -0.00008 -0.00011 -0.00004 -0.00008 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00003 0.00003 0.00002 0.00001 -0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00007 0.00003 0.00006 0.00003 -0.00012 -0.00005 -0.00014 -0.00008 -0.00008 -0.00005 -0.00007 -0.00004 0.00012 0.00006 0.00014 0.00008 3.42889 3.41447 3.43172 2.57977 2.70705 2.57948 2.70700 2.88210 2.88175 2.94819 2.06353 2.63791 2.65143 2.63764 2.65095 2.63739 2.04112 2.63683 2.04171 2.62058 2.05044 2.62067 2.05007 2.63997 2.04380 2.64073 2.04391 2.64439 2.04858 2.64456 2.04858 2.06845 2.05854 2.06850 2.06839 2.05854 2.06844 2.06919 2.06963 2.01140 1.98499 1.84243 1.97821 1.84603 1.77140 2.17481 2.05635 2.05198 2.16557 2.06390 2.05362 1.88384 1.87992 1.91247 1.87747 1.99537 1.91116 2.12292 2.11087 2.04935 2.12256 2.10906 2.05156 2.12286 2.08729 2.07304 2.12174 2.08680 2.07465 2.09085 2.07682 2.11552 2.08997 2.07798 2.11524 2.09422 2.11077 2.07818 2.09400 2.11101 2.07817 2.17418 2.02549 2.08352 2.17379 2.02494 2.08444 1.94050 1.84446 1.93985 1.90963 1.91777 1.91007 1.93983 1.84429 1.94028 1.90994 1.91835 1.90956 0.01095 -3.13156 -1.07544 3.13740 1.06687 -0.01032 3.13532 -1.06621 -3.13647 1.07667 1.14733 -1.98383 -1.17920 1.97282 -3.10586 0.04617 -1.01319 2.11310 1.31647 -1.84043 -3.04113 0.08515 -0.89867 1.21835 -2.95703 3.04233 -1.12384 0.98396 1.07111 -3.09506 -0.98726 -3.13306 0.01838 -0.00188 -3.13362 3.12871 -0.01425 -0.00320 3.13703 3.13328 -0.00980 0.00692 -3.13616 -3.12895 0.01176 -0.00168 3.13904 0.00302 -3.13799 3.13509 -0.00591 -0.00475 3.13843 3.13829 -0.00172 0.00710 -3.14034 -3.13314 0.00260 -0.00569 3.13852 3.13678 -0.00220 3.14153 0.00088 -0.00067 -3.14131 -3.14019 -0.00278 -0.00022 3.13719 3.13662 -0.00584 0.00077 3.14149 -3.13753 0.00789 0.00150 -3.13627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001345 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.015471e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 9 9 9 18 20 19 21 7 8 9 22 10 12 11 13 14 23 15 24 16 25 17 26 18 27 19 28 18 29 19 30 31 32 33 34 35 36 1.8145 1.8069 1.816 1.3652 1.4325 1.365 1.4325 1.5251 1.525 1.5601 1.092 1.3959 1.4031 1.3958 1.4028 1.3956 1.0801 1.3953 1.0804 1.3868 1.085 1.3868 1.0849 1.397 1.0815 1.3974 1.0816 1.3993 1.0841 1.3994 1.0841 1.0946 1.0893 1.0946 1.0945 1.0893 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 19 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 4 4 4 31 31 32 5 5 5 34 34 35 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 9 22 9 22 22 10 12 12 11 13 13 2 3 6 3 6 6 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 14 16 16 15 17 17 31 32 33 32 33 33 34 35 36 35 36 36 118.5557 118.5816 115.2432 113.7324 105.5615 113.3466 105.7679 101.4938 124.6045 117.8219 117.571 124.0787 118.2522 117.6636 107.9346 107.7113 109.5768 107.5703 114.3276 109.5021 121.6341 120.9429 117.4208 121.6136 120.8399 117.5464 121.6301 119.5925 118.7773 121.567 119.5654 118.8677 119.7961 118.9947 121.2092 119.7465 119.0602 121.1933 119.9897 120.9386 119.0708 119.9769 120.9521 119.0708 124.5708 116.0515 119.3777 124.5487 116.0206 119.4303 111.1825 105.6799 111.1454 109.4134 109.8807 109.4383 111.1438 105.6702 111.1707 109.4314 109.9134 109.4088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 18 18 18 21 21 19 19 19 8 8 9 9 22 22 7 7 9 9 22 22 7 7 7 8 8 8 22 22 22 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 23 23 8 8 24 24 7 7 25 25 8 8 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 20 20 20 19 19 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 14 16 31 32 33 15 17 34 35 36 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 14 23 14 23 16 25 16 25 15 24 15 24 17 26 17 26 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 0.6512 -179.4034 -61.6371 179.741 61.1092 -0.6343 179.6011 -61.0611 -179.6781 61.7177 65.7343 -113.6659 -67.5714 113.0284 -177.9599 2.6399 -58.0672 121.0535 75.4163 -105.4631 -174.2556 4.8651 -51.492 69.8034 -169.4281 174.308 -64.3966 56.3719 61.3661 -177.3386 -56.57 -179.5078 1.0573 -0.1062 -179.5411 179.2592 -0.8201 -0.1839 179.7368 179.519 -0.5659 0.3935 -179.6914 -179.2714 0.6801 -0.0937 179.8578 0.1724 -179.794 179.6263 -0.34 -0.272 179.8176 179.8103 -0.1001 0.4052 -179.9294 -179.5162 0.1493 -0.3252 179.8258 179.7229 -0.126 179.9926 0.0489 -0.0418 -179.9855 -179.9132 -0.1561 -0.0048 179.7523 179.7198 -0.3318 0.0481 179.9965 -179.7739 0.4487 0.0779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 597 A 576 A 576 927 597 89 89 2079.2063497760 36 36 36 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 -0.0431311286 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.928518 0.000000 2.931737 2.922979 0.000000 6.244117 6.853245 8.239848 0.000000 8.243248 6.706265 6.303506 9.752833 0.000000 2.760977 2.832140 2.761025 5.705780 5.704555 0.000000 3.104572 3.404236 4.160245 4.184682 6.530811 1.525144 0.000000 4.163233 3.337582 3.148410 6.526922 4.182882 1.524965 2.575908 0.000000 1.814469 1.806877 1.816014 6.528375 6.508034 1.560051 2.583602 2.577761 0.000000 3.817014 3.356895 5.002141 3.696285 6.845612 2.587050 1.395929 3.275753 3.284077 0.000000 5.006610 3.340862 4.005031 6.731609 3.695592 2.580525 3.209235 1.395789 3.333407 3.328150 0.000000 3.571866 4.678388 4.998351 3.624941 7.373816 2.508407 1.403061 3.581501 3.584664 2.393792 4.404332 0.000000 5.000436 4.538094 3.471710 7.466338 3.624541 2.513685 3.640167 1.402807 3.521756 4.540528 2.394626 4.299991 0.000000 4.747487 4.584079 6.328150 2.445344 7.898416 3.864648 2.437220 4.565337 4.569871 1.395632 4.555592 2.777886 5.743655 0.000000 6.332677 4.517772 4.919985 7.798132 2.445319 3.859988 4.518534 2.436596 4.598542 4.594213 1.395335 5.607202 2.779042 5.704609 0.000000 4.548793 5.628147 6.318590 2.345167 8.354661 3.804786 2.435665 4.782733 4.786924 2.777006 5.390748 1.386758 5.544351 2.414086 6.546254 0.000000 6.321374 5.466838 4.490310 8.436577 2.344711 3.808023 4.828333 2.434739 4.732836 5.535747 2.777369 5.515467 1.386811 6.691424 2.415150 6.664729 0.000000 5.064318 5.595006 6.898543 1.365173 8.600735 4.345399 2.822089 5.194889 5.197910 2.416018 5.461660 2.412714 6.174781 1.397017 6.596665 1.399338 7.194036 0.000000 6.901677 5.463120 5.128343 8.594890 1.365022 4.344052 5.195794 2.820453 5.181705 5.565900 2.415501 6.085092 2.412672 6.682935 1.397419 7.115376 1.399417 7.388518 0.000000 7.095390 7.289742 9.074995 1.432510 10.309470 6.591676 5.081200 7.302962 7.298995 4.239370 7.260017 4.816770 8.359348 2.844715 8.259551 3.664240 9.240048 2.405289 9.203441 0.000000 9.080136 7.174540 7.232708 10.236607 1.432481 6.588704 7.277254 5.080010 7.305871 7.337295 4.239191 8.228585 4.816881 8.308165 2.844863 9.102394 3.664124 9.146911 2.405457 10.611578 0.000000 2.829410 3.706223 2.782099 6.028548 6.036593 1.091977 2.100489 2.103082 2.074867 3.414541 3.411500 2.480700 2.494460 4.535096 4.536351 3.867380 3.880162 4.718408 4.725395 7.082390 7.087934 0.000000 4.067175 2.764451 4.874885 4.561155 6.519411 2.836655 2.160047 3.229759 3.234370 1.080116 2.906699 3.387188 4.604963 2.121995 4.130190 3.856536 5.464222 3.377492 5.277232 4.858177 6.859761 3.849265 0.000000 4.879933 2.865424 4.342094 6.298721 4.562315 2.824155 3.100596 2.159102 3.336297 2.790402 1.080426 4.422162 3.387373 3.967689 2.123363 5.248171 3.857291 5.069816 3.378422 6.660653 4.860486 3.838167 2.095072 0.000000 3.629973 5.151802 4.840769 4.477339 7.461298 2.681568 2.156266 3.743308 3.741762 3.382088 4.817347 1.085042 4.142298 3.862828 5.948589 2.132874 5.402088 3.388682 6.199833 5.762754 8.464448 2.188059 4.296118 5.037031 0.000000 4.841321 4.996920 3.399799 7.625155 4.477733 2.689834 3.840446 2.155591 3.643530 4.974005 3.382264 4.211563 1.084852 6.124230 3.863821 5.508167 2.133739 6.354005 3.389146 8.655723 5.763389 2.208003 5.209245 4.295069 3.785671 0.000000 5.511496 4.960413 7.057777 2.739307 8.329722 4.725608 3.404312 5.286997 5.290429 2.140285 5.024360 3.859151 6.527847 1.081533 6.074351 3.404210 7.369240 2.164989 7.179747 2.554778 8.566751 5.497936 2.417339 4.269507 4.944154 7.014329 0.000000 7.064056 4.930063 5.744350 8.162894 2.738961 4.719820 5.214656 3.404303 5.343090 5.024768 2.140771 6.360500 3.860389 6.022747 1.081591 7.176201 3.405019 7.036141 2.165236 8.449091 2.554569 5.497273 4.404711 2.420388 6.817710 4.945222 6.209000 0.000000 5.226148 6.622778 7.071831 2.540991 9.111321 4.663371 3.419829 5.643937 5.646822 3.861042 6.348661 2.155011 6.241128 3.392054 7.454843 1.084062 7.352733 2.146509 7.908996 3.971448 9.921153 4.526513 4.940442 6.282072 2.466534 6.066030 4.297808 8.121927 0.000000 7.075193 6.436700 5.102350 9.246310 2.540365 4.668787 5.711736 3.419192 5.573053 6.519077 3.861395 6.242341 2.155200 7.639663 3.392944 7.392884 1.084062 8.033525 2.146579 10.116287 3.970873 4.543006 6.513070 4.941193 5.980933 2.468206 8.357626 4.298276 7.980201 0.000000 7.465871 7.281224 9.153224 2.093641 9.739715 6.600320 5.140538 7.092543 7.405792 4.171760 6.876828 5.053898 8.142758 2.836508 7.743843 4.037315 8.888172 2.733147 8.715440 1.094575 9.933738 7.180218 4.657733 6.263953 6.042113 8.552987 2.351393 7.832662 4.470726 9.775642 0.000000 7.990812 8.348078 10.068231 2.020448 11.257301 7.573897 6.051656 8.305865 8.301143 5.295414 8.300489 5.631845 9.307897 3.906931 9.273707 4.364750 10.183891 3.273374 10.176899 1.089332 11.561944 7.991572 5.944500 7.729614 6.497353 9.555010 3.638019 9.462348 4.432650 11.023181 1.782519 0.000000 6.769144 6.888197 8.886815 2.093208 10.581892 6.594515 5.132279 7.400735 7.076336 4.169272 7.317871 5.042439 8.565017 2.837210 8.392132 4.028576 9.499882 2.728976 9.430538 1.094598 10.849941 7.161268 4.655471 6.607680 6.027112 8.883631 2.360260 8.547631 4.460549 10.430181 1.791958 1.782811 0.000000 8.893760 6.743210 6.961990 10.454923 2.093119 6.590569 7.350493 5.131137 7.089375 7.329283 4.168949 8.433290 5.043531 8.365900 2.836628 9.347508 4.029442 9.325332 2.728884 10.767510 1.094542 7.182920 6.717497 4.659398 8.719517 6.029480 8.564787 2.359358 10.235320 4.462075 10.110852 11.760200 10.897483 0.000000 10.072907 8.215110 8.103017 11.207925 2.020296 7.571467 8.290556 6.050146 8.297608 8.393939 5.295103 9.186265 5.631460 9.345352 3.907022 10.059720 4.364116 10.141379 3.273303 11.592274 1.089332 7.998379 7.941225 5.946743 9.365588 6.497609 9.607765 3.637841 10.837709 4.431402 10.890212 12.518833 11.869096 1.782689 0.000000 9.158301 7.239280 7.621469 9.647199 2.093468 6.596837 7.061782 5.140172 7.435351 6.976278 4.172464 7.980597 5.053698 7.807537 2.837756 8.715422 4.036677 8.644117 2.733809 9.934736 1.094569 7.166601 6.517561 4.659504 8.317754 6.041327 7.986912 2.352488 9.531092 4.468382 9.188445 10.852172 10.217694 1.792265 1.782463 0.000000 C16H15Cl3O2 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 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4879,3.0226,-.1886;.0902,1.8621,1.9883;1.4411,3.0726,-.3038;-4.8736,-2.22,-.3917;4.8791,-2.2106,-.3471;.0017,.7363,-.609;-1.2878,-.0638,-.4573;1.2881,-.0683,-.4567;.0096,2.0729,.1955;-1.7058,-.677,.725;1.6196,-.8052,.6814;-2.1075,-.2051,-1.5872;2.1905,-.0874,-1.5306;-2.8951,-1.4043,.7915;2.808,-1.532,.7618;-3.2896,-.9287,-1.5421;3.3736,-.8085,-1.472;-3.6948,-1.5328,-.3467;3.6936,-1.5345,-.3192;-5.3458,-2.8487,.8057;5.2652,-2.965,.8078;.0004,1.1018,-1.638;-1.1204,-.5971,1.6292;.9596,-.8306,1.5364;-1.8161,.2617,-2.5223;1.9625,.4726,-2.4313;-3.1796,-1.8591,1.7306;3.0249,-2.0862,1.6649;-3.914,-1.0316,-2.4224;4.0625,-.8185,-2.3089;-4.6415,-3.6093,1.1573;-6.288,-3.3245,.5365;-5.5225,-2.1117,1.5955;5.3727,-2.3181,1.6842;6.2305,-3.4058,.5622;4.5446,-3.7615,1.0186; 0.2873248 0.1582051 0.1193452 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= 576 RedAO= T EigKep= 1.09D-06 NBF= 576 NBsUse= 572 1.00D-06 EigRej= 9.42D-07 NBFU= 572 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= 583 583 583 583 583 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2150.08428610378 -2150.08428610364 0.000000000138 -2150.08428610 2 2.143480049863e+03 -9.231520061866e+03 2.858793679672e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886712731 LenY= 1886355725 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1887436800 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= 770000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.30D-14 1.00D-09 XBig12= 2.99D+02 5.99D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.30D-14 1.00D-09 XBig12= 4.76D+01 9.84D-01. 108 vectors produced by pass 2 Test12= 4.30D-14 1.00D-09 XBig12= 4.22D-01 7.49D-02. 108 vectors produced by pass 3 Test12= 4.30D-14 1.00D-09 XBig12= 1.91D-03 4.04D-03. 108 vectors produced by pass 4 Test12= 4.30D-14 1.00D-09 XBig12= 7.83D-06 2.30D-04. 100 vectors produced by pass 5 Test12= 4.30D-14 1.00D-09 XBig12= 2.03D-08 1.02D-05. 46 vectors produced by pass 6 Test12= 4.30D-14 1.00D-09 XBig12= 3.51D-11 4.86D-07. 3 vectors produced by pass 7 Test12= 4.30D-14 1.00D-09 XBig12= 5.77D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 689 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.817 1.123 281.560 -2.741 -33.901 304.322 407.592 1.916 308.355 -3.417 -43.655 371.575 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT71086.100S Sun Apr 9 14:04:04 2023 -101.57130 -101.56872 -101.56856 -19.15913 -19.15913 -10.36578 -10.24013 -10.24004 -10.21974 -10.21639 -10.21636 -10.18871 -10.18824 -10.18086 -10.18079 -10.18010 -10.18009 -10.17638 -10.17619 -10.17403 -10.17375 -9.48635 -9.48353 -9.48340 -7.25139 -7.24864 -7.24850 -7.24069 -7.24066 -7.23796 -7.23780 -7.23777 -7.23765 -1.07083 -1.07079 -0.94640 -0.87186 -0.86104 -0.84093 -0.83798 -0.80472 -0.76153 -0.75962 -0.75439 -0.72933 -0.69613 -0.68450 -0.62977 -0.61729 -0.61059 -0.59465 -0.57608 -0.53924 -0.53576 -0.51164 -0.49996 -0.49203 -0.48554 -0.47562 -0.46847 -0.46828 -0.46126 -0.45658 -0.44442 -0.43325 -0.43098 -0.42577 -0.41558 -0.41036 -0.38730 -0.38561 -0.38297 -0.37033 -0.36490 -0.36162 -0.35669 -0.35200 -0.33914 -0.33573 -0.33187 -0.32960 -0.32524 -0.32080 -0.31526 -0.30991 -0.26500 -0.26164 -0.23788 -0.22409 -0.05410 -0.02686 -0.01870 -0.01759 -0.01327 -0.00665 0.00543 0.00597 0.01443 0.01665 0.02411 0.02907 0.03061 0.03529 0.03921 0.04404 0.04411 0.05249 0.05380 0.05824 0.06085 0.06488 0.07427 0.07450 0.08013 0.08618 0.08740 0.09087 0.09615 0.09701 0.09987 0.10261 0.10932 0.11202 0.11426 0.11667 0.11863 0.12659 0.12760 0.13510 0.13692 0.13787 0.14393 0.14653 0.14769 0.14863 0.14984 0.15137 0.15351 0.15773 0.16262 0.16462 0.16700 0.17069 0.17238 0.17638 0.17853 0.18146 0.18654 0.19067 0.19418 0.19767 0.20455 0.20646 0.20755 0.21040 0.21273 0.21493 0.21789 0.22074 0.22755 0.22834 0.23048 0.23273 0.23441 0.23782 0.24024 0.24701 0.24859 0.25163 0.25678 0.25928 0.26082 0.26359 0.26973 0.27307 0.27638 0.27818 0.28058 0.28743 0.28931 0.29093 0.29437 0.29817 0.30237 0.30502 0.30705 0.31037 0.31356 0.31817 0.32308 0.32833 0.33132 0.33220 0.33705 0.34431 0.34878 0.35604 0.35719 0.36526 0.37189 0.37899 0.38865 0.39140 0.39244 0.39950 0.41233 0.41332 0.43445 0.43610 0.44430 0.45052 0.46417 0.46480 0.47513 0.47996 0.48442 0.48882 0.49343 0.50164 0.50668 0.51178 0.51974 0.52369 0.52468 0.53479 0.53716 0.54360 0.54874 0.55136 0.55793 0.56272 0.57043 0.57924 0.58592 0.59579 0.59768 0.60049 0.60681 0.61274 0.63033 0.63309 0.64143 0.64437 0.64577 0.65092 0.65416 0.65725 0.66660 0.67548 0.67701 0.68287 0.68467 0.68696 0.69539 0.70934 0.71189 0.71436 0.71582 0.71944 0.72657 0.72724 0.73022 0.73720 0.73952 0.74105 0.75281 0.75670 0.76445 0.77784 0.78478 0.78880 0.79313 0.79933 0.82726 0.84246 0.84546 0.85019 0.85710 0.86039 0.86317 0.87547 0.87736 0.88039 0.89026 0.89446 0.90063 0.90147 0.91438 0.92048 0.92362 0.93748 0.94296 0.94441 0.96057 0.96564 0.96834 0.97137 0.98420 0.99202 1.00087 1.01205 1.01332 1.01935 1.02187 1.02488 1.03472 1.03879 1.04788 1.05102 1.05668 1.06063 1.08125 1.08458 1.09013 1.09215 1.10509 1.10776 1.12526 1.14211 1.16095 1.16436 1.16573 1.18855 1.21147 1.22111 1.22966 1.24053 1.27546 1.27939 1.28587 1.29136 1.29862 1.30546 1.31280 1.31680 1.34896 1.37452 1.38462 1.40485 1.41574 1.43064 1.44613 1.44749 1.46170 1.47997 1.48807 1.50016 1.50753 1.51712 1.52947 1.54240 1.54394 1.55417 1.56351 1.57100 1.57315 1.58428 1.58627 1.59632 1.60125 1.60737 1.60838 1.61021 1.61654 1.64188 1.67096 1.68631 1.68866 1.69563 1.69872 1.70577 1.71299 1.72086 1.73045 1.73661 1.75042 1.75758 1.78367 1.78990 1.79181 1.79260 1.80500 1.80790 1.82292 1.82545 1.85384 1.86084 1.86677 1.88262 1.88837 1.89609 1.90562 1.92191 1.92465 1.93531 1.95980 1.96829 1.97150 1.99717 2.00731 2.01359 2.03157 2.03847 2.05469 2.06444 2.06736 2.07854 2.08316 2.08862 2.10152 2.11039 2.11364 2.12311 2.12522 2.14771 2.15002 2.19538 2.20844 2.21051 2.22016 2.28118 2.29351 2.29607 2.29962 2.32496 2.32775 2.34225 2.35308 2.35701 2.36990 2.40109 2.40501 2.41232 2.43153 2.43618 2.44561 2.44963 2.45034 2.46912 2.49187 2.49307 2.50741 2.52806 2.52997 2.53698 2.55257 2.55987 2.57192 2.57411 2.60596 2.62728 2.63753 2.65747 2.66408 2.68395 2.70494 2.71257 2.71717 2.72696 2.73262 2.74484 2.75598 2.77542 2.77825 2.79458 2.80934 2.81769 2.81847 2.82685 2.83175 2.83503 2.84559 2.86475 2.87298 2.87607 2.88921 2.91554 2.94492 2.94782 2.95195 2.96400 2.97093 2.99013 3.03745 3.04417 3.04486 3.05188 3.07014 3.09705 3.10300 3.11213 3.11595 3.12180 3.12385 3.20642 3.21016 3.23748 3.23915 3.25322 3.31857 3.34291 3.37680 3.39910 3.40698 3.46244 3.46663 3.51498 3.51784 3.60199 3.61122 3.63026 3.63841 3.72417 3.74107 3.78480 3.78511 3.83672 3.83742 3.85917 4.00836 4.00923 4.08342 4.08437 4.14657 4.15796 4.16654 4.18346 4.20417 4.21081 4.31935 4.37029 4.85079 4.86083 5.02107 5.02220 5.38204 5.38286 5.77444 5.77642 9.80940 9.81510 9.88344 23.45613 23.62416 23.63034 23.84150 23.91598 23.91609 23.95122 23.96549 23.97018 23.97187 24.05835 24.06600 24.10844 24.11561 24.18729 24.18926 25.92542 25.94970 26.03014 26.09992 26.10788 26.11822 26.56097 26.64667 26.81740 49.95501 49.95830 215.81326 215.81886 215.91076 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 Cl Cl Cl O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.076481 -0.272767 -0.057032 -0.235598 -0.235869 0.150473 1.006454 0.963506 0.029531 -0.861787 -0.845019 -0.212204 0.038452 0.193155 0.197677 -0.423969 -0.473636 -0.447141 -0.373563 -0.271366 -0.270984 0.204379 0.146938 0.147907 0.154966 0.154786 0.161607 0.161290 0.157763 0.157560 0.169421 0.175821 0.170462 0.170028 0.175883 0.169359 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl O O C C C C C C C C C C C C C C C C -0.076481 -0.272767 -0.057032 -0.235598 -0.235869 0.354852 1.006454 0.963506 0.029531 -0.714850 -0.697112 -0.057238 0.193238 0.354762 0.358967 -0.266206 -0.316076 -0.447141 -0.373563 0.244339 0.244285 -0.00000 -5.94575628e-02 -1.77601602e+00 9.10820723e-01 3.79817052e+02 1.12336599e+00 2.81560467e+02 -2.74084632e+00 -3.39013125e+01 3.04321954e+02 -9.5776 -4.6859 0.0027 0.0028 0.0033 7.2954 18.8157 27.3158 47.4173 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7422 26.1282 47.0971 58.1320 59.8686 93.7914 97.4643 110.9396 156.6317 172.8446 184.2930 189.4427 207.6902 219.8800 257.0758 263.0650 269.6379 294.2993 305.2402 324.5854 350.0439 354.1071 400.9187 427.4757 435.1538 458.6490 478.1334 532.2022 535.3978 563.9529 583.7790 619.5651 648.1015 660.6711 697.1980 706.8352 736.7374 769.4515 799.2628 808.8298 820.6098 827.2405 839.8451 847.7296 852.5919 911.5463 956.2940 961.7195 979.3098 986.9242 998.3072 1026.3822 1026.5866 1038.2868 1040.0769 1147.3747 1157.4409 1170.1170 1172.1591 1192.5247 1202.0738 1206.1311 1207.9704 1222.4777 1223.8779 1261.0801 1269.9396 1283.6501 1317.9121 1337.8191 1347.7338 1380.5871 1394.9759 1453.6430 1464.9714 1474.5657 1476.7396 1486.5576 1486.5683 1492.3961 1492.7178 1537.6268 1542.5219 1612.5719 1615.7578 1643.4138 1646.9471 3014.5932 3016.0757 3069.0370 3082.0146 3083.6141 3137.0205 3137.1807 3165.0920 3169.2314 3187.4292 3188.5326 3203.5020 3206.3994 3221.3878 3233.7582 5.1013 5.6845 5.3199 3.7269 6.5168 4.7311 4.3674 4.7474 4.7649 3.8254 5.4777 11.3416 7.3728 9.5334 1.2232 1.2704 5.3413 24.9301 6.5798 3.6973 8.1143 5.5507 10.5787 2.9744 3.0585 4.9884 4.5158 2.8918 3.0022 4.6049 3.6107 6.2976 7.0977 6.4601 5.7752 7.7882 3.9251 4.3290 5.1965 5.1375 1.2794 1.2896 1.8908 3.5698 2.1913 4.1458 1.7310 1.4259 1.3891 1.3483 3.1155 3.5872 3.6520 4.8708 4.0651 1.4068 1.4011 1.2726 1.2720 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oldchk=/home/valentin/Almacen/Insecticides/G3/Methoxychlor/gaussian/octanol/CON #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 Methoxychlor/ CONF17 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 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 597 A 576 A 576 927 597 89 89 2079.2063497760 36 36 36 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 -0.0431311286 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.928518 0.000000 2.931737 2.922979 0.000000 6.244117 6.853245 8.239848 0.000000 8.243248 6.706265 6.303506 9.752833 0.000000 2.760977 2.832140 2.761025 5.705780 5.704555 0.000000 3.104572 3.404236 4.160245 4.184682 6.530811 1.525144 0.000000 4.163233 3.337582 3.148410 6.526922 4.182882 1.524965 2.575908 0.000000 1.814469 1.806877 1.816014 6.528375 6.508034 1.560051 2.583602 2.577761 0.000000 3.817014 3.356895 5.002141 3.696285 6.845612 2.587050 1.395929 3.275753 3.284077 0.000000 5.006610 3.340862 4.005031 6.731609 3.695592 2.580525 3.209235 1.395789 3.333407 3.328150 0.000000 3.571866 4.678388 4.998351 3.624941 7.373816 2.508407 1.403061 3.581501 3.584664 2.393792 4.404332 0.000000 5.000436 4.538094 3.471710 7.466338 3.624541 2.513685 3.640167 1.402807 3.521756 4.540528 2.394626 4.299991 0.000000 4.747487 4.584079 6.328150 2.445344 7.898416 3.864648 2.437220 4.565337 4.569871 1.395632 4.555592 2.777886 5.743655 0.000000 6.332677 4.517772 4.919985 7.798132 2.445319 3.859988 4.518534 2.436596 4.598542 4.594213 1.395335 5.607202 2.779042 5.704609 0.000000 4.548793 5.628147 6.318590 2.345167 8.354661 3.804786 2.435665 4.782733 4.786924 2.777006 5.390748 1.386758 5.544351 2.414086 6.546254 0.000000 6.321374 5.466838 4.490310 8.436577 2.344711 3.808023 4.828333 2.434739 4.732836 5.535747 2.777369 5.515467 1.386811 6.691424 2.415150 6.664729 0.000000 5.064318 5.595006 6.898543 1.365173 8.600735 4.345399 2.822089 5.194889 5.197910 2.416018 5.461660 2.412714 6.174781 1.397017 6.596665 1.399338 7.194036 0.000000 6.901677 5.463120 5.128343 8.594890 1.365022 4.344052 5.195794 2.820453 5.181705 5.565900 2.415501 6.085092 2.412672 6.682935 1.397419 7.115376 1.399417 7.388518 0.000000 7.095390 7.289742 9.074995 1.432510 10.309470 6.591676 5.081200 7.302962 7.298995 4.239370 7.260017 4.816770 8.359348 2.844715 8.259551 3.664240 9.240048 2.405289 9.203441 0.000000 9.080136 7.174540 7.232708 10.236607 1.432481 6.588704 7.277254 5.080010 7.305871 7.337295 4.239191 8.228585 4.816881 8.308165 2.844863 9.102394 3.664124 9.146911 2.405457 10.611578 0.000000 2.829410 3.706223 2.782099 6.028548 6.036593 1.091977 2.100489 2.103082 2.074867 3.414541 3.411500 2.480700 2.494460 4.535096 4.536351 3.867380 3.880162 4.718408 4.725395 7.082390 7.087934 0.000000 4.067175 2.764451 4.874885 4.561155 6.519411 2.836655 2.160047 3.229759 3.234370 1.080116 2.906699 3.387188 4.604963 2.121995 4.130190 3.856536 5.464222 3.377492 5.277232 4.858177 6.859761 3.849265 0.000000 4.879933 2.865424 4.342094 6.298721 4.562315 2.824155 3.100596 2.159102 3.336297 2.790402 1.080426 4.422162 3.387373 3.967689 2.123363 5.248171 3.857291 5.069816 3.378422 6.660653 4.860486 3.838167 2.095072 0.000000 3.629973 5.151802 4.840769 4.477339 7.461298 2.681568 2.156266 3.743308 3.741762 3.382088 4.817347 1.085042 4.142298 3.862828 5.948589 2.132874 5.402088 3.388682 6.199833 5.762754 8.464448 2.188059 4.296118 5.037031 0.000000 4.841321 4.996920 3.399799 7.625155 4.477733 2.689834 3.840446 2.155591 3.643530 4.974005 3.382264 4.211563 1.084852 6.124230 3.863821 5.508167 2.133739 6.354005 3.389146 8.655723 5.763389 2.208003 5.209245 4.295069 3.785671 0.000000 5.511496 4.960413 7.057777 2.739307 8.329722 4.725608 3.404312 5.286997 5.290429 2.140285 5.024360 3.859151 6.527847 1.081533 6.074351 3.404210 7.369240 2.164989 7.179747 2.554778 8.566751 5.497936 2.417339 4.269507 4.944154 7.014329 0.000000 7.064056 4.930063 5.744350 8.162894 2.738961 4.719820 5.214656 3.404303 5.343090 5.024768 2.140771 6.360500 3.860389 6.022747 1.081591 7.176201 3.405019 7.036141 2.165236 8.449091 2.554569 5.497273 4.404711 2.420388 6.817710 4.945222 6.209000 0.000000 5.226148 6.622778 7.071831 2.540991 9.111321 4.663371 3.419829 5.643937 5.646822 3.861042 6.348661 2.155011 6.241128 3.392054 7.454843 1.084062 7.352733 2.146509 7.908996 3.971448 9.921153 4.526513 4.940442 6.282072 2.466534 6.066030 4.297808 8.121927 0.000000 7.075193 6.436700 5.102350 9.246310 2.540365 4.668787 5.711736 3.419192 5.573053 6.519077 3.861395 6.242341 2.155200 7.639663 3.392944 7.392884 1.084062 8.033525 2.146579 10.116287 3.970873 4.543006 6.513070 4.941193 5.980933 2.468206 8.357626 4.298276 7.980201 0.000000 7.465871 7.281224 9.153224 2.093641 9.739715 6.600320 5.140538 7.092543 7.405792 4.171760 6.876828 5.053898 8.142758 2.836508 7.743843 4.037315 8.888172 2.733147 8.715440 1.094575 9.933738 7.180218 4.657733 6.263953 6.042113 8.552987 2.351393 7.832662 4.470726 9.775642 0.000000 7.990812 8.348078 10.068231 2.020448 11.257301 7.573897 6.051656 8.305865 8.301143 5.295414 8.300489 5.631845 9.307897 3.906931 9.273707 4.364750 10.183891 3.273374 10.176899 1.089332 11.561944 7.991572 5.944500 7.729614 6.497353 9.555010 3.638019 9.462348 4.432650 11.023181 1.782519 0.000000 6.769144 6.888197 8.886815 2.093208 10.581892 6.594515 5.132279 7.400735 7.076336 4.169272 7.317871 5.042439 8.565017 2.837210 8.392132 4.028576 9.499882 2.728976 9.430538 1.094598 10.849941 7.161268 4.655471 6.607680 6.027112 8.883631 2.360260 8.547631 4.460549 10.430181 1.791958 1.782811 0.000000 8.893760 6.743210 6.961990 10.454923 2.093119 6.590569 7.350493 5.131137 7.089375 7.329283 4.168949 8.433290 5.043531 8.365900 2.836628 9.347508 4.029442 9.325332 2.728884 10.767510 1.094542 7.182920 6.717497 4.659398 8.719517 6.029480 8.564787 2.359358 10.235320 4.462075 10.110852 11.760200 10.897483 0.000000 10.072907 8.215110 8.103017 11.207925 2.020296 7.571467 8.290556 6.050146 8.297608 8.393939 5.295103 9.186265 5.631460 9.345352 3.907022 10.059720 4.364116 10.141379 3.273303 11.592274 1.089332 7.998379 7.941225 5.946743 9.365588 6.497609 9.607765 3.637841 10.837709 4.431402 10.890212 12.518833 11.869096 1.782689 0.000000 9.158301 7.239280 7.621469 9.647199 2.093468 6.596837 7.061782 5.140172 7.435351 6.976278 4.172464 7.980597 5.053698 7.807537 2.837756 8.715422 4.036677 8.644117 2.733809 9.934736 1.094569 7.166601 6.517561 4.659504 8.317754 6.041327 7.986912 2.352488 9.531092 4.468382 9.188445 10.852172 10.217694 1.792265 1.782463 0.000000 C16H15Cl3O2 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 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4879,3.0226,-.1886;.0902,1.8621,1.9883;1.4411,3.0726,-.3038;-4.8736,-2.22,-.3917;4.8791,-2.2106,-.3471;.0017,.7363,-.609;-1.2878,-.0638,-.4573;1.2881,-.0683,-.4567;.0096,2.0729,.1955;-1.7058,-.677,.725;1.6196,-.8052,.6814;-2.1075,-.2051,-1.5872;2.1905,-.0874,-1.5306;-2.8951,-1.4043,.7915;2.808,-1.532,.7618;-3.2896,-.9287,-1.5421;3.3736,-.8085,-1.472;-3.6948,-1.5328,-.3467;3.6936,-1.5345,-.3192;-5.3458,-2.8487,.8057;5.2652,-2.965,.8078;.0004,1.1018,-1.638;-1.1204,-.5971,1.6292;.9596,-.8306,1.5364;-1.8161,.2617,-2.5223;1.9625,.4726,-2.4313;-3.1796,-1.8591,1.7306;3.0249,-2.0862,1.6649;-3.914,-1.0316,-2.4224;4.0625,-.8185,-2.3089;-4.6415,-3.6093,1.1573;-6.288,-3.3245,.5365;-5.5225,-2.1117,1.5955;5.3727,-2.3181,1.6842;6.2305,-3.4058,.5622;4.5446,-3.7615,1.0186; 0.2873248 0.1582051 0.1193452 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= 576 RedAO= T EigKep= 1.09D-06 NBF= 576 NBsUse= 572 1.00D-06 EigRej= 9.42D-07 NBFU= 572 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= 583 583 583 583 583 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2150.08428610363 -2150.08428610363 0.000000000003 -2150.08428610 2 2.143480049868e+03 -9.231520061821e+03 2.858793679621e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886712731 LenY= 1886355725 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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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 Cl Cl Cl O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.076481 -0.272767 -0.057032 -0.235598 -0.235869 0.150473 1.006454 0.963506 0.029531 -0.861787 -0.845019 -0.212204 0.038452 0.193155 0.197677 -0.423969 -0.473636 -0.447141 -0.373563 -0.271366 -0.270984 0.204379 0.146938 0.147907 0.154966 0.154786 0.161607 0.161290 0.157763 0.157560 0.169421 0.175821 0.170462 0.170028 0.175883 0.169359 -0.00000 -0.1511 -4.5142 2.3151 5.0755 -133.0428 -145.6508 -133.3225 -0.3760 -0.8938 -16.2131 4.2959 -8.3122 4.0162 -0.3760 -0.8938 -16.2131 -9.8216 -47.8705 -0.0067 5.2474 -85.1752 85.0474 -0.7069 -3.8983 32.8151 -1.5587 -6887.8489 -3496.9468 -1019.5816 5.2581 -26.3311 -23.5574 -100.7135 2.6892 -22.8536 -1490.1614 -1313.2601 -772.1349 -272.2366 2.5354 4.7874 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 VALENTIN 2023-04-09T00:00:00.000 0 Wavefunction Methoxychlor/ CONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.0842861 RMSD=5.887e-10 Dipole=0.0083984,1.7026807,-1.0431541 Quadrupole=3.202848,-7.9617146,4.7588666,-0.1504378,0.1835107,-11.2369759 PG=C01 [X(C16H15Cl3O2)] 0 -1.602649984 -2.8517535703 0.4351188874 0 0.0105273755 -1.9255474198 -1.8267429778 0 1.3224670347 -3.0129976657 0.5481410125 0 -4.7707265906 2.5256315965 0.2453547258 0 4.9731617547 2.1127401139 0.1828552227 0 -0.0189266196 -0.6031900247 0.6775568907 0 -1.2754909747 0.2353578277 0.4679185053 0 1.2984209142 0.1341427209 0.4620257074 0 -0.0695570716 -1.9961665465 -0.0230232048 0 -1.6741249878 0.7736911395 -0.756787792 0 1.6539085166 0.768280362 -0.7294964161 0 -2.0831002555 0.4955385163 1.5853498938 0 2.2062006631 0.1976842685 1.5296242164 0 -2.8330999084 1.5420114763 -0.876162433 0 2.8705436768 1.4374593918 -0.8671823297 0 -3.2349634482 1.2615448976 1.4876601621 0 3.4174375291 0.8631092038 1.4140402641 0 -3.6212199184 1.7892177158 0.2505201973 0 3.7609438474 1.485730033 0.2087536393 0 -5.2229205249 3.0804900466 -0.9955073944 0 5.3837956513 2.76083338 -1.026837449 0 -0.0299803776 -0.8891083248 1.7313799437 0 -1.096996181 0.6014134798 -1.6533891491 0 0.9911863364 0.7557599985 -1.5827039864 0 -1.8063020017 0.0894950919 2.5527322664 0 1.9601533551 -0.2825261946 2.4707736793 0 -3.10360762 1.9354719174 -1.8465886328 0 3.1052426222 1.9121585953 -1.8102713579 0 -3.8501748917 1.4565079786 2.3586915927 0 4.1103878934 0.9083674429 2.246483833 0 -4.4899991302 3.7826740531 -1.4052119432 0 -6.1436017562 3.6136142139 -0.761480367 0 -5.4334684198 2.2934721565 -1.7265462626 0 5.460472629 2.0453923202 -1.8516321879 0 6.3675631482 3.1790626707 -0.8172439261 0 4.6952906883 3.5679699414 -1.2962323479 Gaussian 16 9-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C16H15Cl3O2)] 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 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6026,-2.8518,.4351;.0105,-1.9255,-1.8267;1.3225,-3.013,.5481;-4.7707,2.5256,.2454;4.9732,2.1127,.1829;-.0189,-.6032,.6776;-1.2755,.2354,.4679;1.2984,.1341,.462;-.0696,-1.9962,-.023;-1.6741,.7737,-.7568;1.6539,.7683,-.7295;-2.0831,.4955,1.5854;2.2062,.1977,1.5296;-2.8331,1.542,-.8762;2.8705,1.4375,-.8672;-3.235,1.2615,1.4877;3.4174,.8631,1.414;-3.6212,1.7892,.2505;3.7609,1.4857,.2088;-5.2229,3.0805,-.9955;5.3838,2.7608,-1.0268;-.03,-.8891,1.7314;-1.097,.6014,-1.6534;.9912,.7558,-1.5827;-1.8063,.0895,2.5527;1.9602,-.2825,2.4708;-3.1036,1.9355,-1.8466;3.1052,1.9122,-1.8103;-3.8502,1.4565,2.3587;4.1104,.9084,2.2465;-4.49,3.7827,-1.4052;-6.1436,3.6136,-.7615;-5.4335,2.2935,-1.7265;5.4605,2.0454,-1.8516;6.3676,3.1791,-.8172;4.6953,3.568,-1.2962; oldchk=/home/valentin/Almacen/Insecticides/G3/Methoxychlor/gaussian/octanol/CON #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 Methoxychlor/ CONF17 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 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 597 A 576 A 576 927 597 89 89 2079.2063497760 36 36 36 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 -0.0431311286 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.928518 0.000000 2.931737 2.922979 0.000000 6.244117 6.853245 8.239848 0.000000 8.243248 6.706265 6.303506 9.752833 0.000000 2.760977 2.832140 2.761025 5.705780 5.704555 0.000000 3.104572 3.404236 4.160245 4.184682 6.530811 1.525144 0.000000 4.163233 3.337582 3.148410 6.526922 4.182882 1.524965 2.575908 0.000000 1.814469 1.806877 1.816014 6.528375 6.508034 1.560051 2.583602 2.577761 0.000000 3.817014 3.356895 5.002141 3.696285 6.845612 2.587050 1.395929 3.275753 3.284077 0.000000 5.006610 3.340862 4.005031 6.731609 3.695592 2.580525 3.209235 1.395789 3.333407 3.328150 0.000000 3.571866 4.678388 4.998351 3.624941 7.373816 2.508407 1.403061 3.581501 3.584664 2.393792 4.404332 0.000000 5.000436 4.538094 3.471710 7.466338 3.624541 2.513685 3.640167 1.402807 3.521756 4.540528 2.394626 4.299991 0.000000 4.747487 4.584079 6.328150 2.445344 7.898416 3.864648 2.437220 4.565337 4.569871 1.395632 4.555592 2.777886 5.743655 0.000000 6.332677 4.517772 4.919985 7.798132 2.445319 3.859988 4.518534 2.436596 4.598542 4.594213 1.395335 5.607202 2.779042 5.704609 0.000000 4.548793 5.628147 6.318590 2.345167 8.354661 3.804786 2.435665 4.782733 4.786924 2.777006 5.390748 1.386758 5.544351 2.414086 6.546254 0.000000 6.321374 5.466838 4.490310 8.436577 2.344711 3.808023 4.828333 2.434739 4.732836 5.535747 2.777369 5.515467 1.386811 6.691424 2.415150 6.664729 0.000000 5.064318 5.595006 6.898543 1.365173 8.600735 4.345399 2.822089 5.194889 5.197910 2.416018 5.461660 2.412714 6.174781 1.397017 6.596665 1.399338 7.194036 0.000000 6.901677 5.463120 5.128343 8.594890 1.365022 4.344052 5.195794 2.820453 5.181705 5.565900 2.415501 6.085092 2.412672 6.682935 1.397419 7.115376 1.399417 7.388518 0.000000 7.095390 7.289742 9.074995 1.432510 10.309470 6.591676 5.081200 7.302962 7.298995 4.239370 7.260017 4.816770 8.359348 2.844715 8.259551 3.664240 9.240048 2.405289 9.203441 0.000000 9.080136 7.174540 7.232708 10.236607 1.432481 6.588704 7.277254 5.080010 7.305871 7.337295 4.239191 8.228585 4.816881 8.308165 2.844863 9.102394 3.664124 9.146911 2.405457 10.611578 0.000000 2.829410 3.706223 2.782099 6.028548 6.036593 1.091977 2.100489 2.103082 2.074867 3.414541 3.411500 2.480700 2.494460 4.535096 4.536351 3.867380 3.880162 4.718408 4.725395 7.082390 7.087934 0.000000 4.067175 2.764451 4.874885 4.561155 6.519411 2.836655 2.160047 3.229759 3.234370 1.080116 2.906699 3.387188 4.604963 2.121995 4.130190 3.856536 5.464222 3.377492 5.277232 4.858177 6.859761 3.849265 0.000000 4.879933 2.865424 4.342094 6.298721 4.562315 2.824155 3.100596 2.159102 3.336297 2.790402 1.080426 4.422162 3.387373 3.967689 2.123363 5.248171 3.857291 5.069816 3.378422 6.660653 4.860486 3.838167 2.095072 0.000000 3.629973 5.151802 4.840769 4.477339 7.461298 2.681568 2.156266 3.743308 3.741762 3.382088 4.817347 1.085042 4.142298 3.862828 5.948589 2.132874 5.402088 3.388682 6.199833 5.762754 8.464448 2.188059 4.296118 5.037031 0.000000 4.841321 4.996920 3.399799 7.625155 4.477733 2.689834 3.840446 2.155591 3.643530 4.974005 3.382264 4.211563 1.084852 6.124230 3.863821 5.508167 2.133739 6.354005 3.389146 8.655723 5.763389 2.208003 5.209245 4.295069 3.785671 0.000000 5.511496 4.960413 7.057777 2.739307 8.329722 4.725608 3.404312 5.286997 5.290429 2.140285 5.024360 3.859151 6.527847 1.081533 6.074351 3.404210 7.369240 2.164989 7.179747 2.554778 8.566751 5.497936 2.417339 4.269507 4.944154 7.014329 0.000000 7.064056 4.930063 5.744350 8.162894 2.738961 4.719820 5.214656 3.404303 5.343090 5.024768 2.140771 6.360500 3.860389 6.022747 1.081591 7.176201 3.405019 7.036141 2.165236 8.449091 2.554569 5.497273 4.404711 2.420388 6.817710 4.945222 6.209000 0.000000 5.226148 6.622778 7.071831 2.540991 9.111321 4.663371 3.419829 5.643937 5.646822 3.861042 6.348661 2.155011 6.241128 3.392054 7.454843 1.084062 7.352733 2.146509 7.908996 3.971448 9.921153 4.526513 4.940442 6.282072 2.466534 6.066030 4.297808 8.121927 0.000000 7.075193 6.436700 5.102350 9.246310 2.540365 4.668787 5.711736 3.419192 5.573053 6.519077 3.861395 6.242341 2.155200 7.639663 3.392944 7.392884 1.084062 8.033525 2.146579 10.116287 3.970873 4.543006 6.513070 4.941193 5.980933 2.468206 8.357626 4.298276 7.980201 0.000000 7.465871 7.281224 9.153224 2.093641 9.739715 6.600320 5.140538 7.092543 7.405792 4.171760 6.876828 5.053898 8.142758 2.836508 7.743843 4.037315 8.888172 2.733147 8.715440 1.094575 9.933738 7.180218 4.657733 6.263953 6.042113 8.552987 2.351393 7.832662 4.470726 9.775642 0.000000 7.990812 8.348078 10.068231 2.020448 11.257301 7.573897 6.051656 8.305865 8.301143 5.295414 8.300489 5.631845 9.307897 3.906931 9.273707 4.364750 10.183891 3.273374 10.176899 1.089332 11.561944 7.991572 5.944500 7.729614 6.497353 9.555010 3.638019 9.462348 4.432650 11.023181 1.782519 0.000000 6.769144 6.888197 8.886815 2.093208 10.581892 6.594515 5.132279 7.400735 7.076336 4.169272 7.317871 5.042439 8.565017 2.837210 8.392132 4.028576 9.499882 2.728976 9.430538 1.094598 10.849941 7.161268 4.655471 6.607680 6.027112 8.883631 2.360260 8.547631 4.460549 10.430181 1.791958 1.782811 0.000000 8.893760 6.743210 6.961990 10.454923 2.093119 6.590569 7.350493 5.131137 7.089375 7.329283 4.168949 8.433290 5.043531 8.365900 2.836628 9.347508 4.029442 9.325332 2.728884 10.767510 1.094542 7.182920 6.717497 4.659398 8.719517 6.029480 8.564787 2.359358 10.235320 4.462075 10.110852 11.760200 10.897483 0.000000 10.072907 8.215110 8.103017 11.207925 2.020296 7.571467 8.290556 6.050146 8.297608 8.393939 5.295103 9.186265 5.631460 9.345352 3.907022 10.059720 4.364116 10.141379 3.273303 11.592274 1.089332 7.998379 7.941225 5.946743 9.365588 6.497609 9.607765 3.637841 10.837709 4.431402 10.890212 12.518833 11.869096 1.782689 0.000000 9.158301 7.239280 7.621469 9.647199 2.093468 6.596837 7.061782 5.140172 7.435351 6.976278 4.172464 7.980597 5.053698 7.807537 2.837756 8.715422 4.036677 8.644117 2.733809 9.934736 1.094569 7.166601 6.517561 4.659504 8.317754 6.041327 7.986912 2.352488 9.531092 4.468382 9.188445 10.852172 10.217694 1.792265 1.782463 0.000000 C16H15Cl3O2 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 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4879,3.0226,-.1886;.0902,1.8621,1.9883;1.4411,3.0726,-.3038;-4.8736,-2.22,-.3917;4.8791,-2.2106,-.3471;.0017,.7363,-.609;-1.2878,-.0638,-.4573;1.2881,-.0683,-.4567;.0096,2.0729,.1955;-1.7058,-.677,.725;1.6196,-.8052,.6814;-2.1075,-.2051,-1.5872;2.1905,-.0874,-1.5306;-2.8951,-1.4043,.7915;2.808,-1.532,.7618;-3.2896,-.9287,-1.5421;3.3736,-.8085,-1.472;-3.6948,-1.5328,-.3467;3.6936,-1.5345,-.3192;-5.3458,-2.8487,.8057;5.2652,-2.965,.8078;.0004,1.1018,-1.638;-1.1204,-.5971,1.6292;.9596,-.8306,1.5364;-1.8161,.2617,-2.5223;1.9625,.4726,-2.4313;-3.1796,-1.8591,1.7306;3.0249,-2.0862,1.6649;-3.914,-1.0316,-2.4224;4.0625,-.8185,-2.3089;-4.6415,-3.6093,1.1573;-6.288,-3.3245,.5365;-5.5225,-2.1117,1.5955;5.3727,-2.3181,1.6842;6.2305,-3.4058,.5622;4.5446,-3.7615,1.0186; 0.2873248 0.1582051 0.1193452 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= 576 RedAO= T EigKep= 1.09D-06 NBF= 576 NBsUse= 572 1.00D-06 EigRej= 9.42D-07 NBFU= 572 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= 583 583 583 583 583 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2150.08428610364 -2150.08428610 1 2.143480049851e+03 -9.231520061655e+03 2.858793679473e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886712731 LenY= 1886355725 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 4.0248 308.05 0.0754 0.000 89 90 0.70445 -2149.93637876 2 Singlet-A 4.4050 281.47 0.0640 0.000 88 90 0.70023 3 Singlet-A 4.6830 264.75 0.0018 0.000 87 90 -0.19174 89 91 0.64358 4 Singlet-A 4.8879 253.65 0.0292 0.000 86 90 0.31277 86 92 0.10009 87 90 0.10057 88 91 0.31961 89 92 -0.26936 89 93 -0.26390 89 94 -0.30687 5 Singlet-A 4.9953 248.20 0.1165 0.000 86 90 0.11429 87 90 -0.14944 88 91 0.10010 89 91 -0.13560 89 92 0.58488 89 93 -0.23252 89 94 -0.14379 6 Singlet-A 5.0266 246.66 0.0284 0.000 86 90 0.19034 87 90 -0.16261 88 91 0.12515 89 93 0.57472 89 94 -0.22975 7 Singlet-A 5.0408 245.96 0.0087 0.000 87 90 0.61496 89 91 0.16137 89 92 0.21963 89 93 0.14136 8 Singlet-A 5.1735 239.65 0.0166 0.000 86 90 -0.22029 88 91 0.57418 89 94 0.32439 9 Singlet-A 5.1841 239.16 0.0390 0.000 86 90 0.54508 89 94 0.40807 10 Singlet-A 5.2870 234.51 0.1156 0.000 87 90 -0.12008 87 91 -0.12566 88 94 0.16359 89 95 0.63285 PT29600S Sun Apr 9 15:08:31 2023 -101.57130 -101.56872 -101.56856 -19.15913 -19.15913 -10.36578 -10.24013 -10.24004 -10.21974 -10.21639 -10.21636 -10.18871 -10.18824 -10.18086 -10.18079 -10.18010 -10.18009 -10.17638 -10.17619 -10.17403 -10.17375 -9.48635 -9.48353 -9.48340 -7.25139 -7.24864 -7.24850 -7.24069 -7.24066 -7.23796 -7.23780 -7.23777 -7.23765 -1.07083 -1.07079 -0.94640 -0.87186 -0.86104 -0.84093 -0.83798 -0.80472 -0.76153 -0.75962 -0.75439 -0.72933 -0.69613 -0.68450 -0.62977 -0.61729 -0.61059 -0.59465 -0.57608 -0.53924 -0.53576 -0.51164 -0.49996 -0.49203 -0.48554 -0.47562 -0.46847 -0.46828 -0.46126 -0.45658 -0.44442 -0.43325 -0.43098 -0.42577 -0.41558 -0.41036 -0.38730 -0.38561 -0.38297 -0.37033 -0.36490 -0.36162 -0.35669 -0.35200 -0.33914 -0.33573 -0.33187 -0.32960 -0.32524 -0.32080 -0.31526 -0.30991 -0.26500 -0.26164 -0.23788 -0.22409 -0.05410 -0.02686 -0.01870 -0.01759 -0.01327 -0.00665 0.00543 0.00597 0.01443 0.01665 0.02411 0.02907 0.03061 0.03529 0.03921 0.04404 0.04411 0.05249 0.05380 0.05824 0.06085 0.06488 0.07427 0.07450 0.08013 0.08618 0.08740 0.09087 0.09615 0.09701 0.09987 0.10261 0.10932 0.11202 0.11426 0.11667 0.11863 0.12659 0.12760 0.13510 0.13692 0.13787 0.14393 0.14653 0.14769 0.14863 0.14984 0.15137 0.15351 0.15773 0.16262 0.16462 0.16700 0.17069 0.17238 0.17638 0.17853 0.18146 0.18654 0.19067 0.19418 0.19767 0.20455 0.20646 0.20755 0.21040 0.21273 0.21493 0.21789 0.22074 0.22755 0.22834 0.23048 0.23273 0.23441 0.23782 0.24024 0.24701 0.24859 0.25163 0.25678 0.25928 0.26082 0.26359 0.26973 0.27307 0.27638 0.27818 0.28058 0.28743 0.28931 0.29093 0.29437 0.29817 0.30237 0.30502 0.30705 0.31037 0.31356 0.31817 0.32308 0.32833 0.33132 0.33220 0.33705 0.34431 0.34878 0.35604 0.35719 0.36526 0.37189 0.37899 0.38865 0.39140 0.39244 0.39950 0.41233 0.41332 0.43445 0.43610 0.44430 0.45052 0.46417 0.46480 0.47513 0.47996 0.48442 0.48882 0.49343 0.50164 0.50668 0.51178 0.51974 0.52369 0.52468 0.53479 0.53716 0.54360 0.54874 0.55136 0.55793 0.56272 0.57043 0.57924 0.58592 0.59579 0.59768 0.60049 0.60681 0.61274 0.63033 0.63309 0.64143 0.64437 0.64577 0.65092 0.65416 0.65725 0.66660 0.67548 0.67701 0.68287 0.68467 0.68696 0.69539 0.70934 0.71189 0.71436 0.71582 0.71944 0.72657 0.72724 0.73022 0.73720 0.73952 0.74105 0.75281 0.75670 0.76445 0.77784 0.78478 0.78880 0.79313 0.79933 0.82726 0.84246 0.84546 0.85019 0.85710 0.86039 0.86317 0.87547 0.87736 0.88039 0.89026 0.89446 0.90063 0.90147 0.91438 0.92048 0.92362 0.93748 0.94296 0.94441 0.96057 0.96564 0.96834 0.97137 0.98420 0.99202 1.00087 1.01205 1.01332 1.01935 1.02187 1.02488 1.03472 1.03879 1.04788 1.05102 1.05668 1.06063 1.08125 1.08458 1.09013 1.09215 1.10509 1.10776 1.12526 1.14211 1.16095 1.16436 1.16573 1.18855 1.21147 1.22111 1.22966 1.24053 1.27546 1.27939 1.28587 1.29136 1.29862 1.30546 1.31280 1.31680 1.34896 1.37452 1.38462 1.40485 1.41574 1.43064 1.44613 1.44749 1.46170 1.47997 1.48807 1.50016 1.50753 1.51712 1.52947 1.54240 1.54394 1.55417 1.56351 1.57100 1.57315 1.58428 1.58627 1.59632 1.60125 1.60737 1.60838 1.61021 1.61654 1.64188 1.67096 1.68631 1.68866 1.69563 1.69872 1.70577 1.71299 1.72086 1.73045 1.73661 1.75042 1.75758 1.78367 1.78990 1.79181 1.79260 1.80500 1.80790 1.82292 1.82545 1.85384 1.86084 1.86677 1.88262 1.88837 1.89609 1.90562 1.92191 1.92465 1.93531 1.95980 1.96829 1.97150 1.99717 2.00731 2.01359 2.03157 2.03847 2.05469 2.06444 2.06736 2.07854 2.08316 2.08862 2.10152 2.11039 2.11364 2.12311 2.12522 2.14771 2.15002 2.19538 2.20844 2.21051 2.22016 2.28118 2.29351 2.29607 2.29962 2.32496 2.32775 2.34225 2.35308 2.35701 2.36990 2.40109 2.40501 2.41232 2.43153 2.43618 2.44561 2.44963 2.45034 2.46912 2.49187 2.49307 2.50741 2.52806 2.52997 2.53698 2.55257 2.55987 2.57192 2.57411 2.60596 2.62728 2.63753 2.65747 2.66408 2.68395 2.70494 2.71257 2.71717 2.72696 2.73262 2.74484 2.75598 2.77542 2.77825 2.79458 2.80934 2.81769 2.81847 2.82685 2.83175 2.83503 2.84559 2.86475 2.87298 2.87607 2.88921 2.91554 2.94492 2.94782 2.95195 2.96400 2.97093 2.99013 3.03745 3.04417 3.04486 3.05188 3.07014 3.09705 3.10300 3.11213 3.11595 3.12180 3.12385 3.20642 3.21016 3.23748 3.23915 3.25322 3.31857 3.34291 3.37680 3.39910 3.40698 3.46244 3.46663 3.51498 3.51784 3.60199 3.61122 3.63026 3.63841 3.72417 3.74107 3.78480 3.78511 3.83672 3.83742 3.85917 4.00836 4.00923 4.08342 4.08437 4.14657 4.15796 4.16654 4.18346 4.20417 4.21081 4.31935 4.37029 4.85079 4.86083 5.02107 5.02220 5.38204 5.38286 5.77444 5.77642 9.80940 9.81510 9.88344 23.45613 23.62416 23.63034 23.84150 23.91598 23.91609 23.95122 23.96549 23.97018 23.97187 24.05835 24.06600 24.10844 24.11561 24.18729 24.18926 25.92542 25.94970 26.03014 26.09992 26.10788 26.11822 26.56097 26.64667 26.81740 49.95501 49.95830 215.81326 215.81886 215.91076 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 Cl Cl Cl O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.076481 -0.272767 -0.057032 -0.235598 -0.235869 0.150473 1.006454 0.963506 0.029531 -0.861788 -0.845019 -0.212204 0.038452 0.193155 0.197677 -0.423969 -0.473636 -0.447141 -0.373563 -0.271366 -0.270984 0.204379 0.146938 0.147907 0.154966 0.154786 0.161607 0.161290 0.157763 0.157560 0.169421 0.175821 0.170462 0.170028 0.175883 0.169359 -0.00000 -0.1511 -4.5142 2.3151 5.0755 -133.0428 -145.6508 -133.3225 -0.3760 -0.8938 -16.2131 4.2959 -8.3122 4.0162 -0.3760 -0.8938 -16.2131 -9.8216 -47.8705 -0.0067 5.2474 -85.1752 85.0474 -0.7069 -3.8983 32.8151 -1.5587 -6887.8489 -3496.9467 -1019.5816 5.2581 -26.3311 -23.5574 -100.7135 2.6892 -22.8536 -1490.1614 -1313.2601 -772.1349 -272.2366 2.5354 4.7874 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 VALENTIN 2023-04-09T00:00:00.000 0 Electronic spectrum Methoxychlor/ CONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.0842861 RMSD=6.469e-09 PG=C01 [X(C16H15Cl3O2)] 0 -1.602649984 -2.8517535703 0.4351188874 0 0.0105273755 -1.9255474198 -1.8267429778 0 1.3224670347 -3.0129976657 0.5481410125 0 -4.7707265906 2.5256315965 0.2453547258 0 4.9731617547 2.1127401139 0.1828552227 0 -0.0189266196 -0.6031900247 0.6775568907 0 -1.2754909747 0.2353578277 0.4679185053 0 1.2984209142 0.1341427209 0.4620257074 0 -0.0695570716 -1.9961665465 -0.0230232048 0 -1.6741249878 0.7736911395 -0.756787792 0 1.6539085166 0.768280362 -0.7294964161 0 -2.0831002555 0.4955385163 1.5853498938 0 2.2062006631 0.1976842685 1.5296242164 0 -2.8330999084 1.5420114763 -0.876162433 0 2.8705436768 1.4374593918 -0.8671823297 0 -3.2349634482 1.2615448976 1.4876601621 0 3.4174375291 0.8631092038 1.4140402641 0 -3.6212199184 1.7892177158 0.2505201973 0 3.7609438474 1.485730033 0.2087536393 0 -5.2229205249 3.0804900466 -0.9955073944 0 5.3837956513 2.76083338 -1.026837449 0 -0.0299803776 -0.8891083248 1.7313799437 0 -1.096996181 0.6014134798 -1.6533891491 0 0.9911863364 0.7557599985 -1.5827039864 0 -1.8063020017 0.0894950919 2.5527322664 0 1.9601533551 -0.2825261946 2.4707736793 0 -3.10360762 1.9354719174 -1.8465886328 0 3.1052426222 1.9121585953 -1.8102713579 0 -3.8501748917 1.4565079786 2.3586915927 0 4.1103878934 0.9083674429 2.246483833 0 -4.4899991302 3.7826740531 -1.4052119432 0 -6.1436017562 3.6136142139 -0.761480367 0 -5.4334684198 2.2934721565 -1.7265462626 0 5.460472629 2.0453923202 -1.8516321879 0 6.3675631482 3.1790626707 -0.8172439261 0 4.6952906883 3.5679699414 -1.2962323479 Gaussian 16 9-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C16H15Cl3O2)] 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 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6026,-2.8518,.4351;.0105,-1.9255,-1.8267;1.3225,-3.013,.5481;-4.7707,2.5256,.2454;4.9732,2.1127,.1829;-.0189,-.6032,.6776;-1.2755,.2354,.4679;1.2984,.1341,.462;-.0696,-1.9962,-.023;-1.6741,.7737,-.7568;1.6539,.7683,-.7295;-2.0831,.4955,1.5854;2.2062,.1977,1.5296;-2.8331,1.542,-.8762;2.8705,1.4375,-.8672;-3.235,1.2615,1.4877;3.4174,.8631,1.414;-3.6212,1.7892,.2505;3.7609,1.4857,.2088;-5.2229,3.0805,-.9955;5.3838,2.7608,-1.0268;-.03,-.8891,1.7314;-1.097,.6014,-1.6534;.9912,.7558,-1.5827;-1.8063,.0895,2.5527;1.9602,-.2825,2.4708;-3.1036,1.9355,-1.8466;3.1052,1.9122,-1.8103;-3.8502,1.4565,2.3587;4.1104,.9084,2.2465;-4.49,3.7827,-1.4052;-6.1436,3.6136,-.7615;-5.4335,2.2935,-1.7265;5.4605,2.0454,-1.8516;6.3676,3.1791,-.8172;4.6953,3.568,-1.2962; oldchk=/home/valentin/Almacen/Insecticides/G3/Methoxychlor/gaussian/octanol/CON #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 Methoxychlor/ CONF17 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 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1104 A 978 A 978 1434 1104 89 89 2079.2063497760 36 36 36 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 -0.0431311286 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.928518 0.000000 2.931737 2.922979 0.000000 6.244117 6.853245 8.239848 0.000000 8.243248 6.706265 6.303506 9.752833 0.000000 2.760977 2.832140 2.761025 5.705780 5.704555 0.000000 3.104572 3.404236 4.160245 4.184682 6.530811 1.525144 0.000000 4.163233 3.337582 3.148410 6.526922 4.182882 1.524965 2.575908 0.000000 1.814469 1.806877 1.816014 6.528375 6.508034 1.560051 2.583602 2.577761 0.000000 3.817014 3.356895 5.002141 3.696285 6.845612 2.587050 1.395929 3.275753 3.284077 0.000000 5.006610 3.340862 4.005031 6.731609 3.695592 2.580525 3.209235 1.395789 3.333407 3.328150 0.000000 3.571866 4.678388 4.998351 3.624941 7.373816 2.508407 1.403061 3.581501 3.584664 2.393792 4.404332 0.000000 5.000436 4.538094 3.471710 7.466338 3.624541 2.513685 3.640167 1.402807 3.521756 4.540528 2.394626 4.299991 0.000000 4.747487 4.584079 6.328150 2.445344 7.898416 3.864648 2.437220 4.565337 4.569871 1.395632 4.555592 2.777886 5.743655 0.000000 6.332677 4.517772 4.919985 7.798132 2.445319 3.859988 4.518534 2.436596 4.598542 4.594213 1.395335 5.607202 2.779042 5.704609 0.000000 4.548793 5.628147 6.318590 2.345167 8.354661 3.804786 2.435665 4.782733 4.786924 2.777006 5.390748 1.386758 5.544351 2.414086 6.546254 0.000000 6.321374 5.466838 4.490310 8.436577 2.344711 3.808023 4.828333 2.434739 4.732836 5.535747 2.777369 5.515467 1.386811 6.691424 2.415150 6.664729 0.000000 5.064318 5.595006 6.898543 1.365173 8.600735 4.345399 2.822089 5.194889 5.197910 2.416018 5.461660 2.412714 6.174781 1.397017 6.596665 1.399338 7.194036 0.000000 6.901677 5.463120 5.128343 8.594890 1.365022 4.344052 5.195794 2.820453 5.181705 5.565900 2.415501 6.085092 2.412672 6.682935 1.397419 7.115376 1.399417 7.388518 0.000000 7.095390 7.289742 9.074995 1.432510 10.309470 6.591676 5.081200 7.302962 7.298995 4.239370 7.260017 4.816770 8.359348 2.844715 8.259551 3.664240 9.240048 2.405289 9.203441 0.000000 9.080136 7.174540 7.232708 10.236607 1.432481 6.588704 7.277254 5.080010 7.305871 7.337295 4.239191 8.228585 4.816881 8.308165 2.844863 9.102394 3.664124 9.146911 2.405457 10.611578 0.000000 2.829410 3.706223 2.782099 6.028548 6.036593 1.091977 2.100489 2.103082 2.074867 3.414541 3.411500 2.480700 2.494460 4.535096 4.536351 3.867380 3.880162 4.718408 4.725395 7.082390 7.087934 0.000000 4.067175 2.764451 4.874885 4.561155 6.519411 2.836655 2.160047 3.229759 3.234370 1.080116 2.906699 3.387188 4.604963 2.121995 4.130190 3.856536 5.464222 3.377492 5.277232 4.858177 6.859761 3.849265 0.000000 4.879933 2.865424 4.342094 6.298721 4.562315 2.824155 3.100596 2.159102 3.336297 2.790402 1.080426 4.422162 3.387373 3.967689 2.123363 5.248171 3.857291 5.069816 3.378422 6.660653 4.860486 3.838167 2.095072 0.000000 3.629973 5.151802 4.840769 4.477339 7.461298 2.681568 2.156266 3.743308 3.741762 3.382088 4.817347 1.085042 4.142298 3.862828 5.948589 2.132874 5.402088 3.388682 6.199833 5.762754 8.464448 2.188059 4.296118 5.037031 0.000000 4.841321 4.996920 3.399799 7.625155 4.477733 2.689834 3.840446 2.155591 3.643530 4.974005 3.382264 4.211563 1.084852 6.124230 3.863821 5.508167 2.133739 6.354005 3.389146 8.655723 5.763389 2.208003 5.209245 4.295069 3.785671 0.000000 5.511496 4.960413 7.057777 2.739307 8.329722 4.725608 3.404312 5.286997 5.290429 2.140285 5.024360 3.859151 6.527847 1.081533 6.074351 3.404210 7.369240 2.164989 7.179747 2.554778 8.566751 5.497936 2.417339 4.269507 4.944154 7.014329 0.000000 7.064056 4.930063 5.744350 8.162894 2.738961 4.719820 5.214656 3.404303 5.343090 5.024768 2.140771 6.360500 3.860389 6.022747 1.081591 7.176201 3.405019 7.036141 2.165236 8.449091 2.554569 5.497273 4.404711 2.420388 6.817710 4.945222 6.209000 0.000000 5.226148 6.622778 7.071831 2.540991 9.111321 4.663371 3.419829 5.643937 5.646822 3.861042 6.348661 2.155011 6.241128 3.392054 7.454843 1.084062 7.352733 2.146509 7.908996 3.971448 9.921153 4.526513 4.940442 6.282072 2.466534 6.066030 4.297808 8.121927 0.000000 7.075193 6.436700 5.102350 9.246310 2.540365 4.668787 5.711736 3.419192 5.573053 6.519077 3.861395 6.242341 2.155200 7.639663 3.392944 7.392884 1.084062 8.033525 2.146579 10.116287 3.970873 4.543006 6.513070 4.941193 5.980933 2.468206 8.357626 4.298276 7.980201 0.000000 7.465871 7.281224 9.153224 2.093641 9.739715 6.600320 5.140538 7.092543 7.405792 4.171760 6.876828 5.053898 8.142758 2.836508 7.743843 4.037315 8.888172 2.733147 8.715440 1.094575 9.933738 7.180218 4.657733 6.263953 6.042113 8.552987 2.351393 7.832662 4.470726 9.775642 0.000000 7.990812 8.348078 10.068231 2.020448 11.257301 7.573897 6.051656 8.305865 8.301143 5.295414 8.300489 5.631845 9.307897 3.906931 9.273707 4.364750 10.183891 3.273374 10.176899 1.089332 11.561944 7.991572 5.944500 7.729614 6.497353 9.555010 3.638019 9.462348 4.432650 11.023181 1.782519 0.000000 6.769144 6.888197 8.886815 2.093208 10.581892 6.594515 5.132279 7.400735 7.076336 4.169272 7.317871 5.042439 8.565017 2.837210 8.392132 4.028576 9.499882 2.728976 9.430538 1.094598 10.849941 7.161268 4.655471 6.607680 6.027112 8.883631 2.360260 8.547631 4.460549 10.430181 1.791958 1.782811 0.000000 8.893760 6.743210 6.961990 10.454923 2.093119 6.590569 7.350493 5.131137 7.089375 7.329283 4.168949 8.433290 5.043531 8.365900 2.836628 9.347508 4.029442 9.325332 2.728884 10.767510 1.094542 7.182920 6.717497 4.659398 8.719517 6.029480 8.564787 2.359358 10.235320 4.462075 10.110852 11.760200 10.897483 0.000000 10.072907 8.215110 8.103017 11.207925 2.020296 7.571467 8.290556 6.050146 8.297608 8.393939 5.295103 9.186265 5.631460 9.345352 3.907022 10.059720 4.364116 10.141379 3.273303 11.592274 1.089332 7.998379 7.941225 5.946743 9.365588 6.497609 9.607765 3.637841 10.837709 4.431402 10.890212 12.518833 11.869096 1.782689 0.000000 9.158301 7.239280 7.621469 9.647199 2.093468 6.596837 7.061782 5.140172 7.435351 6.976278 4.172464 7.980597 5.053698 7.807537 2.837756 8.715422 4.036677 8.644117 2.733809 9.934736 1.094569 7.166601 6.517561 4.659504 8.317754 6.041327 7.986912 2.352488 9.531092 4.468382 9.188445 10.852172 10.217694 1.792265 1.782463 0.000000 C16H15Cl3O2 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 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4879,3.0226,-.1886;.0902,1.8621,1.9883;1.4411,3.0726,-.3038;-4.8736,-2.22,-.3917;4.8791,-2.2106,-.3471;.0017,.7363,-.609;-1.2878,-.0638,-.4573;1.2881,-.0683,-.4567;.0096,2.0729,.1955;-1.7058,-.677,.725;1.6196,-.8052,.6814;-2.1075,-.2051,-1.5872;2.1905,-.0874,-1.5306;-2.8951,-1.4043,.7915;2.808,-1.532,.7618;-3.2896,-.9287,-1.5421;3.3736,-.8085,-1.472;-3.6948,-1.5328,-.3467;3.6936,-1.5345,-.3192;-5.3458,-2.8487,.8057;5.2652,-2.965,.8078;.0004,1.1018,-1.638;-1.1204,-.5971,1.6292;.9596,-.8306,1.5364;-1.8161,.2617,-2.5223;1.9625,.4726,-2.4313;-3.1796,-1.8591,1.7306;3.0249,-2.0862,1.6649;-3.914,-1.0316,-2.4224;4.0625,-.8185,-2.3089;-4.6415,-3.6093,1.1573;-6.288,-3.3245,.5365;-5.5225,-2.1117,1.5955;5.3727,-2.3181,1.6842;6.2305,-3.4058,.5622;4.5446,-3.7615,1.0186; 0.2873248 0.1582051 0.1193452 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= 978 RedAO= T EigKep= 1.06D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.69D-07 NBFU= 972 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= 1068 1068 1068 1068 1068 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2150.08857127342 -2150.15092202675 -0.062350753328 -2150.14983481268 0.001087214063 -2150.15157049504 -0.001735682353 -2150.15159457274 -0.000024077700 -2150.15159957864 -0.000005005902 -2150.15160085110 -0.000001272464 -2150.15160089964 -0.000000048533 -2150.15160090277 -0.000000003131 -2150.15160090300 -0.000000000232 -2150.15160090320 -0.000000000196 -2150.15160090319 0.000000000002 -2150.15160090 12 2.143207632148e+03 -9.231733074981e+03 2.859211795701e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1884980339 LenY= 1883760419 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. PT29916.400S Sun Apr 9 16:10:57 2023 -101.56855 -101.56622 -101.56611 -19.15878 -19.15876 -10.36272 -10.23783 -10.23773 -10.21681 -10.21424 -10.21421 -10.18663 -10.18616 -10.17888 -10.17879 -10.17836 -10.17835 -10.17443 -10.17426 -10.17222 -10.17194 -9.48379 -9.48123 -9.48113 -7.24804 -7.24553 -7.24543 -7.23854 -7.23851 -7.23605 -7.23594 -7.23588 -7.23580 -1.06772 -1.06768 -0.94145 -0.86932 -0.85864 -0.83768 -0.83490 -0.80204 -0.75924 -0.75760 -0.75228 -0.72686 -0.69417 -0.68236 -0.62766 -0.61533 -0.60858 -0.59288 -0.57397 -0.53735 -0.53383 -0.50914 -0.49751 -0.48945 -0.48364 -0.47296 -0.46783 -0.46756 -0.45886 -0.45494 -0.44262 -0.43156 -0.42922 -0.42398 -0.41402 -0.40860 -0.38604 -0.38471 -0.38153 -0.36884 -0.36376 -0.36033 -0.35559 -0.35049 -0.33799 -0.33480 -0.33091 -0.32851 -0.32397 -0.31948 -0.31444 -0.30900 -0.26442 -0.26106 -0.23712 -0.22336 -0.05492 -0.02699 -0.01901 -0.01804 -0.01335 -0.00706 0.00425 0.00563 0.01299 0.01542 0.02302 0.02797 0.02969 0.03438 0.03809 0.04237 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1.06498 1.07653 1.08471 1.08781 1.09541 1.09796 1.10323 1.11110 1.11298 1.11642 1.11926 1.13077 1.13982 1.14252 1.14784 1.15326 1.15858 1.16227 1.16332 1.16410 1.17054 1.17531 1.17707 1.18138 1.18228 1.18772 1.19169 1.19871 1.20388 1.20438 1.20868 1.21154 1.21462 1.21767 1.22656 1.22905 1.23079 1.23277 1.23874 1.24583 1.24980 1.25355 1.25648 1.26067 1.26600 1.27157 1.27698 1.28135 1.29028 1.29512 1.30127 1.30471 1.31100 1.31355 1.31612 1.31979 1.32502 1.32712 1.33077 1.33575 1.33913 1.34360 1.34579 1.35476 1.35731 1.36633 1.37087 1.37966 1.38250 1.38561 1.39319 1.40331 1.40549 1.41066 1.41482 1.42437 1.42813 1.43461 1.43912 1.44253 1.44550 1.45060 1.45418 1.46152 1.46761 1.47033 1.47223 1.47444 1.48086 1.48986 1.49359 1.50055 1.51209 1.51569 1.51969 1.52523 1.53653 1.54259 1.54952 1.55460 1.56209 1.57061 1.57576 1.57803 1.58712 1.59219 1.60866 1.62304 1.63047 1.64517 1.65383 1.66181 1.66569 1.66763 1.68934 1.69783 1.70205 1.70900 1.71022 1.72223 1.73406 1.74857 1.75424 1.75674 1.76728 1.78012 1.79913 1.81214 1.82814 1.83038 1.84966 1.85869 1.88006 1.88889 1.90625 1.91457 1.92260 1.92448 1.94028 1.94189 1.94657 1.95625 1.96978 1.97345 1.97763 1.98120 1.98891 1.99405 2.00206 2.00642 2.01650 2.02762 2.03655 2.04982 2.06354 2.06462 2.07231 2.07993 2.08130 2.09692 2.10274 2.10541 2.10928 2.11384 2.11622 2.12325 2.12565 2.13153 2.14161 2.14502 2.14762 2.15390 2.15701 2.16485 2.17648 2.18351 2.18984 2.19412 2.20898 2.22215 2.22958 2.23980 2.24972 2.26204 2.26750 2.27541 2.28017 2.29806 2.31684 2.32590 2.32962 2.34277 2.35584 2.37887 2.38672 2.39926 2.40720 2.41116 2.41962 2.42149 2.43310 2.43884 2.45053 2.46512 2.47051 2.48739 2.49268 2.49969 2.51268 2.53931 2.54137 2.54961 2.55985 2.57493 2.58617 2.59519 2.60222 2.62142 2.64828 2.65478 2.67974 2.68485 2.70111 2.72288 2.73225 2.74122 2.74821 2.75236 2.75766 2.78504 2.79521 2.80876 2.81156 2.82258 2.82497 2.82984 2.83254 2.83783 2.84422 2.85800 2.87656 2.88037 2.88379 2.88970 2.89737 2.89919 2.90653 2.92375 2.92709 2.92972 2.93095 2.93456 2.94136 2.94301 2.94613 2.95775 2.96153 2.96698 2.97826 2.98539 2.99019 2.99659 3.00862 3.01036 3.02051 3.03305 3.03360 3.05534 3.06391 3.07032 3.07354 3.08601 3.10493 3.11480 3.12329 3.13298 3.14250 3.15225 3.16347 3.17146 3.18254 3.19166 3.19558 3.20355 3.20885 3.21428 3.25496 3.26112 3.26685 3.26926 3.27209 3.29190 3.29852 3.31389 3.32037 3.32821 3.33046 3.33690 3.34620 3.35393 3.36492 3.37687 3.37937 3.39315 3.39893 3.40046 3.40677 3.40736 3.42055 3.42917 3.43461 3.44346 3.45682 3.46026 3.47660 3.47743 3.49003 3.51693 3.51805 3.53117 3.54002 3.54494 3.55245 3.55625 3.56871 3.57412 3.57927 3.58768 3.59326 3.62590 3.62616 3.63814 3.64525 3.65438 3.66274 3.67131 3.68030 3.69691 3.70279 3.71088 3.72606 3.73311 3.74891 3.75328 3.76723 3.76963 3.77842 3.78649 3.80359 3.80898 3.82192 3.82257 3.82696 3.88364 3.88534 3.89389 3.92573 3.95251 3.97259 3.97453 3.97615 4.01176 4.02487 4.03538 4.04920 4.05178 4.09304 4.10803 4.12776 4.13906 4.17519 4.18509 4.20291 4.20696 4.21133 4.22999 4.24768 4.25065 4.27619 4.28005 4.28464 4.29593 4.30085 4.30291 4.31193 4.31714 4.33631 4.34974 4.35574 4.36188 4.36501 4.37034 4.39754 4.40407 4.41790 4.42321 4.43327 4.44894 4.45312 4.45961 4.48333 4.48425 4.49194 4.49304 4.50171 4.52531 4.53138 4.55007 4.56109 4.56926 4.57264 4.57894 4.58017 4.58845 4.61565 4.64229 4.64556 4.66366 4.69899 4.75653 4.76230 4.76575 4.81291 4.82293 4.83679 4.85145 4.86907 4.90593 4.93640 4.94497 4.97619 4.98631 5.01346 5.02390 5.11733 5.13132 5.18945 5.20644 5.20913 5.21415 5.22150 5.23274 5.24120 5.24172 5.25282 5.25922 5.26674 5.27202 5.30761 5.31820 5.32579 5.32904 5.33856 5.35392 5.37077 5.37904 5.38473 5.40947 5.49236 5.52489 5.54897 5.58453 5.59390 5.62588 5.62747 5.67825 5.67841 5.72014 5.72212 5.81922 5.82430 5.83569 5.85499 5.85941 5.85988 5.87213 5.91835 5.92254 5.92555 5.92606 5.95991 5.98139 5.99763 5.99874 6.17493 6.21005 6.36040 6.36066 6.53926 6.54268 6.66331 6.66795 6.83211 6.83630 7.09638 7.10464 7.14146 7.14649 7.15123 7.16623 7.19080 7.19436 7.19729 7.23431 7.24083 7.25785 7.27873 7.28683 7.29958 7.31451 7.33789 7.34036 7.35896 7.36563 7.37995 7.38929 7.40984 7.41726 7.43487 7.44294 7.45964 7.46683 7.49449 7.50266 7.51233 7.53183 7.53826 7.54269 7.55450 7.58669 7.61378 7.62160 7.63666 7.64363 7.66433 7.71228 7.71755 7.73280 7.83894 7.87055 7.87655 7.90108 7.90627 7.91396 7.93704 7.93846 7.94272 7.95442 7.95474 7.97140 7.99113 8.03711 8.06564 8.06994 8.08199 8.08531 8.09663 8.22167 8.23701 8.28134 8.30857 8.33364 8.34189 8.38995 8.41670 8.42970 8.47417 8.49250 8.57553 8.61457 8.71612 8.87763 9.38524 9.38848 10.06604 10.07347 10.07804 14.43074 14.43176 14.49149 14.49185 14.53537 14.53548 15.00560 15.00637 15.07679 15.07725 23.98655 24.11850 24.12479 24.31337 24.31339 24.50418 24.94863 24.94967 24.99542 24.99658 25.35004 25.35079 25.43317 25.43448 25.78824 25.79264 26.09530 26.25113 26.35534 26.51772 26.80300 26.82937 28.13491 28.31771 28.36946 50.24552 50.24619 216.10203 216.11097 216.13473 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 Cl Cl Cl O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.719291 -0.651825 -0.717199 -0.720845 -0.718922 -0.168569 1.256416 1.013496 1.518451 -0.670255 -0.698796 -0.033398 0.074567 -0.351682 -0.222437 -0.454412 -0.513763 0.293584 0.335591 -0.125459 -0.128775 0.152955 0.168973 0.160901 0.155081 0.152840 0.151416 0.151239 0.154277 0.154161 0.172262 0.155076 0.173746 0.173481 0.155006 0.172108 -0.00000 -0.1385 -4.3950 2.1775 4.9068 -131.8500 -144.9291 -133.3589 -0.3326 -0.8314 -15.3065 4.8627 -8.2164 3.3537 -0.3326 -0.8314 -15.3065 -9.2191 -44.6306 0.3437 5.0256 -84.4275 79.9773 -0.6469 -3.0739 31.3609 -1.4962 -6845.5141 -3483.0034 -1022.5124 5.0628 -24.6207 -21.9794 -92.7322 2.7623 -19.8578 -1490.9146 -1315.4006 -770.3713 -255.3095 2.5189 4.6761 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 VALENTIN 2023-04-09T00:00:00.000 0 Single Point Methoxychlor/ CONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.1516009 RMSD=3.616e-09 Dipole=0.0117192,1.6598713,-0.9856381 Quadrupole=3.620786,-7.7883131,4.1675271,-0.1950733,0.1633409,-10.6120939 PG=C01 [X(C16H15Cl3O2)] 0 -1.602649984 -2.8517535703 0.4351188874 0 0.0105273755 -1.9255474198 -1.8267429778 0 1.3224670347 -3.0129976657 0.5481410125 0 -4.7707265906 2.5256315965 0.2453547258 0 4.9731617547 2.1127401139 0.1828552227 0 -0.0189266196 -0.6031900247 0.6775568907 0 -1.2754909747 0.2353578277 0.4679185053 0 1.2984209142 0.1341427209 0.4620257074 0 -0.0695570716 -1.9961665465 -0.0230232048 0 -1.6741249878 0.7736911395 -0.756787792 0 1.6539085166 0.768280362 -0.7294964161 0 -2.0831002555 0.4955385163 1.5853498938 0 2.2062006631 0.1976842685 1.5296242164 0 -2.8330999084 1.5420114763 -0.876162433 0 2.8705436768 1.4374593918 -0.8671823297 0 -3.2349634482 1.2615448976 1.4876601621 0 3.4174375291 0.8631092038 1.4140402641 0 -3.6212199184 1.7892177158 0.2505201973 0 3.7609438474 1.485730033 0.2087536393 0 -5.2229205249 3.0804900466 -0.9955073944 0 5.3837956513 2.76083338 -1.026837449 0 -0.0299803776 -0.8891083248 1.7313799437 0 -1.096996181 0.6014134798 -1.6533891491 0 0.9911863364 0.7557599985 -1.5827039864 0 -1.8063020017 0.0894950919 2.5527322664 0 1.9601533551 -0.2825261946 2.4707736793 0 -3.10360762 1.9354719174 -1.8465886328 0 3.1052426222 1.9121585953 -1.8102713579 0 -3.8501748917 1.4565079786 2.3586915927 0 4.1103878934 0.9083674429 2.246483833 0 -4.4899991302 3.7826740531 -1.4052119432 0 -6.1436017562 3.6136142139 -0.761480367 0 -5.4334684198 2.2934721565 -1.7265462626 0 5.460472629 2.0453923202 -1.8516321879 0 6.3675631482 3.1790626707 -0.8172439261 0 4.6952906883 3.5679699414 -1.2962323479