Gaussian 16 GINC-DEPAZ16 PAULAPLA Optimization tetraconazole CONF161 octanol EM64L-G16RevC.01 12-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2635454/Gau-32173.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2635454/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF161/op #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 tetraconazole CONF161 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7355 1.7278 1.3585 1.3566 1.3509 1.3525 1.4344 1.3333 1.3345 1.4417 1.3337 1.3101 1.3123 1.3454 1.5368 1.5237 1.5087 1.092 1.0889 1.0905 1.088 1.092 1.3941 1.3932 1.3865 1.3841 1.0815 1.5272 1.3833 1.0812 1.3839 1.0811 1.079 1.0905 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 118.8736 121.813 109.8232 128.2543 102.6257 102.5346 110.9854 110.4425 104.6985 114.2887 106.8456 109.0525 113.5912 107.1181 108.9143 109.6164 110.3993 106.9415 110.1666 106.2576 111.8348 112.9232 109.0668 106.5602 121.7724 121.6042 116.5193 120.4062 116.9945 122.5976 122.3915 120.092 117.516 105.1791 111.9847 108.3203 112.5056 109.868 108.8664 118.6453 120.4863 120.8682 118.9715 119.9985 121.03 110.1389 122.9997 126.8563 119.2414 119.8845 120.874 107.8805 108.777 109.5959 108.8444 109.5217 112.1226 114.8745 121.6763 123.4481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -104.5611 132.8017 16.9092 -65.2059 53.0179 175.0464 176.8768 0.387 -70.5517 168.2622 52.9318 105.2419 -15.9441 -131.2745 -0.5844 -179.8159 -176.7855 3.9831 -0.0752 179.5754 0.4947 179.6891 -0.2606 -179.9043 76.4254 -163.7979 -46.2437 -51.3913 68.3854 -174.0604 -168.6454 -48.8687 68.6855 177.508 -63.8636 54.404 -56.7946 61.8338 -179.8986 63.9247 -177.447 -59.1794 -82.6647 93.4963 151.3536 -32.4853 31.8676 -151.9713 -2.836 176.6792 -179.1822 0.333 -176.5668 3.1703 -0.2139 179.5231 179.2794 -0.5675 -0.2513 179.9018 0.0183 179.9607 -179.7252 0.2172 175.7685 58.4658 -62.8592 61.3798 -55.9229 -177.2479 -62.2339 -179.5366 59.1384 -179.8486 0.0379 -0.0023 179.8842 179.9602 0.0745 0.0184 -179.8673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 588 A 950 611 2363.5520164659 34 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= 588 RedAO= T EigKep= 1.09D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.21D-07 NBFU= 586 Berny optimization. local minimum Step number 25 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00375 0.00452 0.00573 0.00651 0.00897 0.01172 0.01561 0.01853 0.02054 0.02237 0.02278 0.02291 0.02294 0.02306 0.02311 0.02405 0.02653 0.02667 0.03902 0.04301 0.04831 0.05084 0.05231 0.05470 0.05572 0.05918 0.05977 0.06018 0.07925 0.08228 0.08974 0.09928 0.11381 0.13219 0.14279 0.15774 0.15940 0.16003 0.16011 0.16013 0.16106 0.17994 0.18663 0.19627 0.20506 0.21497 0.21702 0.22405 0.23073 0.23780 0.24291 0.24586 0.24773 0.25057 0.25235 0.25275 0.25975 0.26494 0.27514 0.28934 0.29127 0.30078 0.31448 0.32376 0.33457 0.34147 0.34567 0.34777 0.34808 0.34985 0.35292 0.35642 0.35812 0.35878 0.36112 0.36149 0.36517 0.37423 0.40857 0.43495 0.45019 0.47695 0.47960 0.48694 0.48861 0.49515 0.49742 0.51326 0.53351 0.54225 0.55002 0.56009 0.58323 0.61417 0.63312 -3.58571250e-10 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.34285 3.33041 2.60826 2.60041 2.57797 2.57815 2.76569 2.52266 2.57018 2.75362 2.54190 2.49915 2.50545 2.57124 2.92387 2.88936 2.86812 2.06054 2.05929 2.06193 2.05187 2.06076 2.64667 2.64628 2.63067 2.62712 2.04593 2.90887 2.62344 2.04373 2.62498 2.04522 2.03880 2.06015 2.03998 2.05682 2.12572 1.91084 2.24451 1.79400 1.79653 1.93780 1.94137 1.83191 1.98849 1.85851 1.89653 1.98549 1.86516 1.88623 1.90927 1.92524 1.88935 1.92063 1.82983 1.91682 1.98117 1.92510 1.88752 2.13083 2.11818 2.03292 2.10756 2.03320 2.14237 2.13673 2.08718 2.05926 1.82662 1.95827 1.88677 1.97069 1.91500 1.90376 2.06442 2.10581 2.11295 2.07131 2.10384 2.10804 1.92385 2.14282 2.21652 2.07632 2.08840 2.11846 1.87883 1.90011 1.91684 1.90329 1.91569 1.94769 1.99951 2.12727 2.15639 -1.69613 2.45056 0.42634 -1.13826 0.92093 3.05484 3.08517 0.00771 -1.32516 2.84905 0.81910 1.73904 -0.36994 -2.39988 -0.00915 3.13355 -3.08098 0.06172 -0.00399 3.13261 0.00621 -3.13654 -0.00126 -3.13776 1.25904 -2.94007 -0.86370 -0.97490 1.10917 -3.09764 -3.02277 -0.93869 1.13768 3.12074 -1.11806 1.00322 -0.95426 1.09012 -3.07179 1.13604 -3.10276 -0.98149 -1.53561 1.55040 2.54127 -0.65590 0.47256 -2.72461 -0.02261 3.10778 -3.11119 0.01920 -3.10352 0.03150 -0.01453 3.12049 3.12032 -0.01974 -0.01052 3.13261 0.00145 3.14090 -3.13366 0.00578 3.04869 1.00329 -1.11595 1.06637 -0.97903 -3.09827 -1.10074 3.13705 1.01781 3.14106 -0.00372 -0.00208 3.13634 -3.13671 0.00809 0.00704 -3.13135 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00006 -0.00036 0.00004 -0.00007 -0.00014 0.00012 -0.00006 -0.00003 -0.00004 -0.00006 -0.00000 -0.00005 0.00009 -0.00013 0.00004 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00005 0.00001 0.00003 0.00005 -0.00001 0.00009 0.00006 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00007 -0.00004 0.00000 0.00005 0.00003 0.00001 -0.00004 -0.00017 0.00001 0.00008 0.00008 0.00004 0.00008 0.00005 -0.00000 -0.00003 0.00003 -0.00013 0.00005 0.00017 -0.00005 -0.00012 0.00000 -0.00006 -0.00003 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00007 -0.00008 0.00012 -0.00030 0.00016 0.00018 -0.00008 -0.00008 0.00001 0.00002 -0.00003 0.00002 -0.00007 0.00005 -0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00003 -0.00016 -0.00005 0.00005 0.00003 0.00011 -0.00002 -0.00000 0.00002 -0.00168 -0.00167 -0.00167 -0.00346 -0.00339 -0.00342 0.00024 0.00006 -0.00004 -0.00009 0.00004 0.00017 0.00013 0.00025 -0.00001 -0.00001 -0.00020 -0.00020 -0.00009 -0.00000 -0.00004 -0.00004 0.00009 -0.00000 0.00021 0.00030 0.00014 0.00026 0.00035 0.00019 0.00029 0.00038 0.00022 -0.00041 -0.00023 -0.00038 -0.00061 -0.00043 -0.00058 -0.00045 -0.00027 -0.00042 0.00128 0.00091 0.00141 0.00104 0.00123 0.00085 -0.00088 -0.00073 -0.00053 -0.00037 0.00064 0.00062 0.00029 0.00027 0.00031 0.00034 0.00016 0.00019 0.00000 0.00000 0.00002 0.00002 -0.00077 -0.00075 -0.00088 -0.00096 -0.00093 -0.00106 -0.00108 -0.00105 -0.00119 0.00014 0.00015 0.00010 0.00012 -0.00022 -0.00023 -0.00022 -0.00023 -0.00001 0.00002 -0.00006 0.00036 -0.00004 0.00007 0.00015 -0.00012 0.00007 0.00003 0.00004 0.00007 0.00001 0.00005 -0.00009 0.00013 -0.00004 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00005 -0.00001 -0.00002 -0.00005 0.00001 -0.00008 -0.00006 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00007 0.00004 -0.00001 -0.00005 -0.00002 -0.00002 0.00005 0.00017 -0.00001 -0.00009 -0.00008 -0.00004 -0.00008 -0.00005 0.00001 0.00003 -0.00002 0.00013 -0.00008 -0.00016 0.00006 0.00013 -0.00000 0.00006 0.00003 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00007 0.00008 -0.00012 0.00030 -0.00014 -0.00018 0.00007 0.00006 -0.00001 -0.00002 0.00003 -0.00002 0.00007 -0.00005 0.00003 -0.00004 0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00014 0.00005 -0.00004 -0.00001 -0.00010 0.00002 0.00000 -0.00002 0.00160 0.00159 0.00158 0.00334 0.00327 0.00328 -0.00025 -0.00008 0.00004 0.00008 -0.00005 -0.00018 -0.00013 -0.00026 0.00001 0.00001 0.00020 0.00020 0.00012 0.00001 0.00006 0.00005 -0.00012 -0.00000 -0.00021 -0.00031 -0.00015 -0.00026 -0.00036 -0.00020 -0.00029 -0.00039 -0.00022 0.00041 0.00023 0.00040 0.00061 0.00043 0.00059 0.00045 0.00026 0.00043 -0.00133 -0.00096 -0.00147 -0.00109 -0.00128 -0.00090 0.00089 0.00072 0.00053 0.00037 -0.00064 -0.00062 -0.00029 -0.00027 -0.00031 -0.00035 -0.00015 -0.00019 0.00000 0.00000 -0.00002 -0.00002 0.00062 0.00061 0.00072 0.00080 0.00079 0.00090 0.00094 0.00092 0.00103 -0.00014 -0.00016 -0.00010 -0.00012 0.00021 0.00023 0.00021 0.00023 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00008 -0.00008 -0.00009 -0.00012 -0.00012 -0.00013 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00015 -0.00014 -0.00016 -0.00015 -0.00014 -0.00017 -0.00014 -0.00013 -0.00016 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 3.34286 3.33042 2.60826 2.60041 2.57798 2.57815 2.76570 2.52266 2.57018 2.75363 2.54190 2.49915 2.50545 2.57124 2.92387 2.88936 2.86812 2.06054 2.05929 2.06193 2.05187 2.06076 2.64667 2.64628 2.63067 2.62712 2.04593 2.90887 2.62344 2.04373 2.62498 2.04522 2.03880 2.06015 2.03998 2.05682 2.12573 1.91083 2.24452 1.79401 1.79653 1.93780 1.94137 1.83191 1.98849 1.85851 1.89653 1.98549 1.86516 1.88623 1.90927 1.92524 1.88935 1.92060 1.82984 1.91683 1.98118 1.92510 1.88753 2.13083 2.11818 2.03292 2.10756 2.03320 2.14237 2.13673 2.08718 2.05926 1.82662 1.95827 1.88678 1.97070 1.91500 1.90375 2.06442 2.10581 2.11295 2.07131 2.10384 2.10804 1.92386 2.14281 2.21651 2.07632 2.08840 2.11846 1.87883 1.90008 1.91684 1.90329 1.91570 1.94769 1.99951 2.12727 2.15639 -1.69621 2.45047 0.42624 -1.13838 0.92081 3.05471 3.08515 0.00769 -1.32517 2.84904 0.81909 1.73903 -0.36994 -2.39989 -0.00915 3.13356 -3.08098 0.06172 -0.00396 3.13262 0.00623 -3.13653 -0.00129 -3.13777 1.25904 -2.94008 -0.86370 -0.97490 1.10917 -3.09764 -3.02277 -0.93870 1.13768 3.12074 -1.11805 1.00323 -0.95427 1.09012 -3.07178 1.13603 -3.10277 -0.98148 -1.53566 1.55035 2.54121 -0.65596 0.47251 -2.72466 -0.02261 3.10777 -3.11118 0.01920 -3.10352 0.03150 -0.01453 3.12049 3.12032 -0.01975 -0.01051 3.13261 0.00146 3.14090 -3.13366 0.00578 3.04854 1.00316 -1.11611 1.06621 -0.97917 -3.09844 -1.10088 3.13692 1.01765 3.14106 -0.00372 -0.00207 3.13634 -3.13671 0.00809 0.00703 -3.13135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001010 0.000133 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.232691e-10 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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.769 1.7624 1.3802 1.3761 1.3642 1.3643 1.4635 1.3349 1.3601 1.4572 1.3451 1.3225 1.3258 1.3606 1.5472 1.529 1.5177 1.0904 1.0897 1.0911 1.0858 1.0905 1.4006 1.4003 1.3921 1.3902 1.0827 1.5393 1.3883 1.0815 1.3891 1.0823 1.0789 1.0902 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.8468 121.795 109.4831 128.601 102.7888 102.9335 111.0275 111.2324 104.9608 113.9323 106.485 108.6632 113.7604 106.8657 108.0731 109.3932 110.308 108.2516 110.0439 104.8416 109.8259 113.5127 110.2999 108.1472 122.0876 121.3629 116.478 120.7545 116.4937 122.7489 122.4256 119.5868 117.9866 104.6576 112.2006 108.1038 112.9124 109.7216 109.0774 118.2827 120.654 121.0632 118.6771 120.541 120.7818 110.2286 122.7743 126.9971 118.9643 119.6566 121.3789 107.6492 108.868 109.827 109.0503 109.7609 111.5943 114.5635 121.8836 123.5522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 -97.1809 140.4066 24.4273 -65.2174 52.7654 175.0295 176.7672 0.442 -75.9262 163.2385 46.9312 99.6395 -21.1958 -137.5031 -0.5241 179.5393 -176.5271 3.5363 -0.2286 179.4854 0.356 -179.7108 -0.0721 -179.7806 72.1379 -168.4534 -49.4861 -55.8578 63.5509 -177.4818 -173.1917 -53.7829 65.1843 178.8055 -64.0598 57.4801 -54.6753 62.4594 -176.0006 65.0902 -177.7751 -56.2352 -87.9841 88.8315 145.6038 -37.5806 27.0756 -156.1089 -1.2956 178.0626 -178.2579 1.1002 -177.8184 1.8049 -0.8324 178.7909 178.7809 -1.1312 -0.6028 179.4851 0.0833 179.9604 -179.5457 0.3314 174.6768 57.4844 -63.9393 61.0984 -56.094 -177.5178 -63.0677 179.7399 58.3162 179.9693 -0.2129 -0.1189 179.6989 -179.72 0.4635 0.4032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0423991061 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.344048 0.000000 6.466028 8.932278 0.000000 4.728712 8.126909 2.156596 0.000000 5.190322 6.915435 3.506675 2.751668 0.000000 6.769328 9.031444 2.700385 2.705020 2.185463 0.000000 4.773648 6.722652 2.231439 2.236641 2.729737 3.492390 0.000000 4.462994 6.414477 5.953487 5.550294 6.753514 7.798541 4.443633 0.000000 5.608173 6.953638 5.748353 5.842019 7.001236 7.858403 4.441080 1.334505 0.000000 5.901055 6.254319 7.781974 7.573896 8.379109 9.608634 6.135919 2.169313 2.238205 0.000000 3.075156 6.036072 4.128952 3.234838 4.389102 5.492426 2.426186 2.492719 3.134458 4.441516 0.000000 3.545384 6.678566 5.165588 4.397158 5.906531 6.852266 3.785487 1.441734 2.426514 3.571765 1.536764 0.000000 4.483982 6.830363 2.874256 2.780744 4.041974 4.719390 1.434443 3.155934 3.164129 4.999862 1.523719 2.522014 0.000000 2.721137 4.528821 5.053225 4.147139 4.366830 5.963372 2.939316 2.895957 3.590034 4.264861 1.508743 2.501511 2.547402 0.000000 1.735465 3.973189 6.083762 4.788286 4.748806 6.556915 4.025902 3.773024 4.717594 4.927028 2.536729 3.281534 3.802279 1.394138 0.000000 3.987978 3.979627 5.374282 4.955175 4.709178 6.349064 3.187568 3.219198 3.495229 4.010063 2.533814 3.375440 2.961115 1.393159 2.370432 0.000000 5.315786 7.786231 1.358506 1.356570 2.342124 2.344330 1.333283 5.495343 5.528158 7.336357 3.320713 4.617334 2.383757 4.029950 4.918756 4.463324 0.000000 2.668098 2.689573 7.168653 5.964930 5.390610 7.402250 5.015806 4.693925 5.561178 5.337723 3.823427 4.498615 4.951565 2.439027 1.386530 2.764279 5.960132 0.000000 4.492830 2.698783 6.565740 6.099732 5.354550 7.215152 4.358432 4.249648 4.548691 4.486395 3.817446 4.564252 4.325598 2.433668 2.758251 1.384137 5.582388 2.406923 0.000000 4.694774 5.968645 7.200749 6.687046 7.632773 8.891451 5.516729 1.333676 2.183282 1.312279 3.487776 2.497661 4.348548 3.402711 3.936903 3.557542 6.639476 4.541666 4.206974 0.000000 3.958523 1.727829 7.364247 6.524631 5.657618 7.691946 5.137736 4.878913 5.474376 5.126692 4.308458 5.013648 5.145947 2.800998 2.382167 2.384685 6.232355 1.383257 1.383914 4.648614 0.000000 5.950010 7.811003 2.341396 2.362368 1.350937 1.352494 2.329552 6.728429 6.766949 8.424470 4.474153 5.910479 3.692234 4.788044 5.476604 5.046167 1.527193 6.276013 5.897252 7.764222 6.452119 0.000000 6.307132 6.821485 6.937455 7.062200 7.973147 8.978457 5.506609 2.064396 1.310150 1.345424 4.196051 3.454281 4.342780 4.286795 5.268295 3.913752 6.680694 5.849055 4.641054 2.073308 5.561804 7.818263 0.000000 2.612257 6.493013 4.072736 2.652568 4.090965 5.108528 2.668136 3.363585 4.120928 5.377816 1.091951 2.098944 2.116225 2.131723 2.673653 3.372045 3.160808 4.044269 4.540187 4.301905 4.793272 4.273660 5.213503 0.000000 2.967932 6.633003 5.977114 4.878995 6.346377 7.412762 4.562374 2.046553 3.280173 3.866896 2.161207 1.088867 3.445450 2.807798 3.110769 3.875121 5.308605 4.292973 4.879645 2.604142 5.038863 6.524551 4.092657 2.343524 0.000000 4.314279 7.749177 4.927805 4.315305 6.253137 6.860630 4.015264 2.070548 2.680211 4.172466 2.172374 1.090535 2.668633 3.448229 4.271189 4.284950 4.630682 5.542606 5.549306 3.233598 6.069456 6.060839 3.840606 2.487755 1.751264 0.000000 5.195486 6.769170 3.387835 3.779752 4.717732 5.404246 2.028583 2.946195 2.543064 4.463513 2.190163 2.834674 1.087980 2.861709 4.241762 2.793695 3.128767 5.226271 4.115568 4.085191 5.158263 4.297796 3.617752 3.051903 3.867983 3.023889 0.000000 5.003318 7.875817 2.582263 2.649175 4.564434 4.788193 2.101267 3.496296 3.444477 5.472227 2.145067 2.703488 1.092011 3.471354 4.626676 4.014775 2.509642 5.870994 5.391051 4.799240 6.173502 4.006210 4.728799 2.424557 3.619708 2.392976 1.747414 0.000000 4.867401 4.812669 4.953231 4.972889 4.881855 6.253638 2.937689 3.174635 3.024925 3.920950 2.749013 3.506731 2.637671 2.149742 3.362885 1.081490 4.270020 3.845311 2.113909 3.708782 3.351400 4.939583 3.478463 3.718377 4.249810 4.237201 2.113365 3.655360 0.000000 2.791325 2.841732 8.018186 6.631895 5.990196 8.035321 5.928543 5.541832 6.508960 6.122535 4.683581 5.272104 5.898386 3.413403 2.147653 3.845410 6.762694 1.081160 3.389579 5.279198 2.148698 6.997009 6.763017 4.733267 4.884355 6.295769 6.250537 6.763160 4.926467 0.000000 5.573893 2.859822 7.036441 6.845356 5.931482 7.724934 4.914418 4.859636 4.910131 4.751012 4.673295 5.370032 4.942171 3.405494 3.839264 2.140298 6.160015 3.390472 1.081083 4.758259 2.150912 6.381800 4.810811 5.474814 5.781815 6.304440 4.534640 6.007126 2.424410 4.289065 0.000000 4.221692 5.748645 7.776737 6.980542 7.872644 9.254756 6.019106 2.123789 3.209762 2.141254 3.795185 2.824032 4.929845 3.555393 3.694532 3.931300 7.087131 4.198746 4.407087 1.079013 4.519790 8.157417 3.131651 4.416517 2.493837 3.638745 4.850796 5.392802 4.339242 4.754210 5.078209 0.000000 6.673929 7.829983 2.662288 3.313275 2.000606 2.001043 2.629997 7.029038 6.894142 8.543754 4.980524 6.403983 4.025850 5.153937 5.954500 5.117766 2.185380 6.622863 5.869101 8.034610 6.572154 1.090509 7.852929 4.989209 7.115052 6.590346 4.376093 4.432508 4.858439 7.410325 6.174250 8.519022 0.000000 7.325885 7.390784 7.352182 7.747179 8.572219 9.484754 6.057918 3.103775 2.089454 2.138959 5.074377 4.440366 4.978778 5.150748 6.196558 4.577638 7.227377 6.698735 5.207479 3.115959 6.248239 8.319109 1.079116 6.118744 5.144351 4.722285 4.099523 5.333177 3.966191 7.640307 5.169305 4.145809 8.230328 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2559562 0.1520406 0.1200940 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.400091 0.000000 6.236147 8.905502 0.000000 4.340487 7.879500 2.181703 0.000000 4.998827 6.672264 3.544721 2.775832 0.000000 6.450041 8.838944 2.718516 2.733997 2.202483 0.000000 4.723350 6.696591 2.253771 2.259642 2.761099 3.517024 0.000000 4.700902 6.604910 5.947946 5.496205 6.779931 7.802978 4.456521 0.000000 5.875315 7.309712 5.800202 5.858535 7.106134 7.936697 4.515584 1.360081 0.000000 6.232869 6.521005 7.769722 7.502817 8.344621 9.583505 6.096506 2.190985 2.257519 0.000000 3.120353 6.087441 4.079668 3.121515 4.417383 5.463897 2.452278 2.516756 3.220188 4.466029 0.000000 3.685071 6.771918 5.142940 4.335947 5.953798 6.851474 3.825274 1.457156 2.462015 3.609868 1.547244 0.000000 4.493426 6.866165 2.893671 2.796553 4.096463 4.758202 1.463542 3.137858 3.193210 4.947985 1.528984 2.535639 0.000000 2.761270 4.570262 5.010328 3.956693 4.301695 5.879483 2.934612 2.977595 3.786901 4.349416 1.517743 2.529508 2.554228 0.000000 1.768961 4.009819 5.939711 4.468201 4.556313 6.324678 3.967186 3.953126 4.982174 5.167889 2.554115 3.366266 3.795218 1.400558 0.000000 4.034010 4.017910 5.451264 4.860306 4.690273 6.370680 3.230184 3.224856 3.680475 3.969916 2.544965 3.364246 2.992126 1.400349 2.381474 0.000000 5.085511 7.664328 1.380232 1.376075 2.364046 2.366791 1.334934 5.477347 5.577379 7.288229 3.270832 4.602575 2.397753 3.939902 4.729159 4.463723 0.000000 2.695223 2.720826 7.035494 5.633991 5.131118 7.135190 4.948606 4.894829 5.875674 5.630301 3.846362 4.587627 4.949859 2.451304 1.392090 2.779297 5.763021 0.000000 4.539056 2.730960 6.620833 5.954317 5.254065 7.178222 4.368613 4.311157 4.795723 4.527739 3.835923 4.580626 4.351054 2.445691 2.771446 1.390210 5.543329 2.421785 0.000000 4.989623 6.098577 7.165192 6.589807 7.579982 8.840994 5.467348 1.345114 2.208961 1.325826 3.483385 2.525539 4.289413 3.417711 4.109846 3.427429 6.571144 4.734171 4.137443 0.000000 3.991391 1.762378 7.313107 6.266472 5.439329 7.512592 5.092842 5.023826 5.776290 5.330410 4.325095 5.067337 5.150734 2.807905 2.386754 2.390734 6.095518 1.388263 1.389080 4.728966 0.000000 5.732934 7.669383 2.365357 2.385924 1.364203 1.364297 2.344093 6.742372 6.855034 8.395321 4.471768 5.931096 3.728378 4.735730 5.304230 5.080914 1.539310 6.073935 5.877838 7.714414 6.315046 0.000000 6.628022 7.217128 6.975718 7.054607 8.029117 9.027907 5.534817 2.096453 1.322492 1.360642 4.266939 3.499396 4.337216 4.467057 5.559932 4.049563 6.698530 6.207099 4.868735 2.101594 5.889759 7.868136 0.000000 2.613474 6.530590 3.946781 2.483960 4.144426 5.042781 2.692256 3.393318 4.178147 5.426226 1.090389 2.110448 2.114928 2.133463 2.666058 3.390048 3.075459 4.044366 4.559200 4.335340 4.798068 4.253766 5.277164 0.000000 3.143842 6.667330 5.949643 4.807978 6.392583 7.404754 4.605234 2.057233 3.306382 3.909945 2.168224 1.089728 3.465302 2.794284 3.174369 3.804292 5.291742 4.347441 4.828677 2.640774 5.035949 6.542538 4.134215 2.384403 0.000000 4.400432 7.841711 4.916728 4.306782 6.329943 6.885008 4.075531 2.073729 2.661962 4.207554 2.180914 1.091126 2.703688 3.474148 4.328178 4.297872 4.645966 5.611054 5.582446 3.275897 6.121213 6.103750 3.851556 2.474825 1.767159 0.000000 5.236093 6.821168 3.477508 3.811533 4.737900 5.461168 2.033477 2.923400 2.593221 4.378621 2.200324 2.855887 1.085805 2.878165 4.257160 2.821950 3.162034 5.247801 4.144651 3.994656 5.178593 4.334367 3.603275 3.053702 3.879542 3.081252 0.000000 5.016235 7.919414 2.533377 2.708206 4.614649 4.800382 2.100899 3.509998 3.446973 5.457834 2.164240 2.758176 1.090508 3.488106 4.629639 4.051142 2.505456 5.878071 5.423523 4.799938 6.186631 4.011389 4.717058 2.421671 3.696891 2.475569 1.762318 0.000000 4.909435 4.856346 5.144739 4.991615 4.968708 6.406940 3.050037 3.058165 3.098511 3.696896 2.748005 3.440055 2.688750 2.151803 3.371702 1.082661 4.377667 3.861683 2.125429 3.429434 3.362720 5.090472 3.454470 3.736732 4.129398 4.213882 2.150593 3.705511 0.000000 2.809626 2.866619 7.830790 6.246771 5.671857 7.685319 5.840019 5.777230 6.843297 6.485785 4.708340 5.381390 5.889868 3.426514 2.154703 3.860772 6.520633 1.081493 3.404196 5.542033 2.155526 6.734318 7.162153 4.730371 4.974611 6.376611 6.269458 6.762761 4.943170 0.000000 5.621154 2.878585 7.166210 6.759204 5.873801 7.762250 4.956570 4.883616 5.136947 4.708258 4.696907 5.373291 4.985055 3.422189 3.853701 2.152476 6.179129 3.402917 1.082282 4.616207 2.153982 6.423974 4.998067 5.503075 5.710209 6.334892 4.577333 6.055918 2.448355 4.300022 0.000000 4.507499 5.710183 7.703257 6.837610 7.753195 9.147302 5.926425 2.131784 3.235853 2.154850 3.752544 2.848385 4.846327 3.465760 3.779185 3.664486 6.972635 4.274582 4.164084 1.078885 4.435978 8.049711 3.159593 4.436728 2.542316 3.703767 4.728350 5.396279 3.962649 4.930335 4.758091 0.000000 6.535898 7.792379 2.682227 3.333562 2.014557 2.013835 2.631580 7.058328 6.996966 8.526993 5.002574 6.439196 4.054921 5.163397 5.864131 5.223259 2.189336 6.517171 5.938594 7.998689 6.532651 1.090185 7.916746 4.989379 7.149778 6.634052 4.410092 4.402930 5.074136 7.248741 6.310836 8.424424 0.000000 7.654847 7.877799 7.422326 7.768811 8.659176 9.569655 6.109875 3.137419 2.102971 2.154143 5.161299 4.487192 4.991585 5.365582 6.515659 4.783297 7.275264 7.103458 5.521590 3.144009 6.649245 8.402451 1.079513 6.188420 5.184350 4.726901 4.116207 5.317713 4.033127 8.084196 5.467944 4.173513 8.330378 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2399606 0.1587060 0.1200430 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= 601 601 601 601 601 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2340.9801203565 34 34 34 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 -0.0418373976 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2345.0848844659 34 34 34 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 -0.0422911864 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2347.1154582542 34 34 34 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 -0.0424174007 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2345.6972837308 34 34 34 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 -0.0422579241 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2347.8630699661 34 34 34 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 -0.0422988122 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2348.6142666121 34 34 34 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 -0.0422819266 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2348.8038603596 34 34 34 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 -0.0422749874 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2349.2300653953 34 34 34 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 -0.0422923425 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2349.3870438949 34 34 34 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 -0.0423042038 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2350.1395156511 34 34 34 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 -0.0423487780 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2352.3947586149 34 34 34 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 -0.0424156880 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2350.4446453543 34 34 34 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 -0.0423462177 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2351.0702158980 34 34 34 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 -0.0423697471 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2350.6290766197 34 34 34 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 -0.0423572859 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2350.3957689700 34 34 34 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 -0.0423461682 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2350.7070108764 34 34 34 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 -0.0423653594 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2350.5770842066 34 34 34 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 -0.0423564522 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2350.8449209603 34 34 34 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 -0.0423668452 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2350.7742559574 34 34 34 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 -0.0423627049 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2350.5672070188 34 34 34 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 -0.0423552184 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2350.7610752536 34 34 34 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 -0.0423621764 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2350.7355472740 34 34 34 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 -0.0423619475 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2350.6134220310 34 34 34 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 -0.0423571160 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2350.7152467197 34 34 34 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 -0.0423611948 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 588 RedAO= T EigKep= 1.20D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.55D-07 NBFU= 586 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= 601 601 601 601 601 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24626111400 -2061.40876846682 -0.162507352815 -2061.65752619011 -0.248757723291 -2061.66984313265 -0.012316942540 -2061.67732607113 -0.007482938485 -2061.67774031732 -0.000414246188 -2061.67778833928 -0.000048021961 -2061.67779078134 -0.000002442056 -2061.67779109832 -0.000000316986 -2061.67779114792 -0.000000049593 -2061.67779114946 -0.000000001540 -2061.67779115000 -0.000000000545 -2061.67779115006 -0.000000000057 -2061.67779115023 -0.000000000174 -2061.67779115031 -0.000000000079 -2061.67779115 15 2.056112669367e+03 -9.593560400780e+03 3.112263334327e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 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. 8.68765399e-02 6.63661040e-01 1.43196307e-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 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001781341 -0.000033481 -0.015011849 -0.009747425 0.011046744 0.004841910 0.009432757 -0.010844758 0.004657382 0.000030793 -0.001041988 -0.014458410 -0.005977257 0.008819937 -0.004222280 0.009787727 0.001033019 -0.004174513 0.000134248 0.009328192 0.006891797 0.002350963 0.003421053 -0.011184694 0.014625283 -0.006819645 0.008822319 -0.013964000 -0.000404833 0.005889242 0.002686898 0.000670791 -0.002349591 0.003386655 -0.001885443 -0.009229844 -0.006311727 -0.012898589 -0.000901779 0.001945215 -0.000164878 0.001075256 -0.001330534 0.000881649 0.006110170 0.001600332 -0.002266440 0.004129901 -0.005847149 0.002841665 0.004580622 -0.002040623 0.003187042 -0.003351024 -0.000054396 -0.000581143 0.005063768 -0.008625591 0.006533240 -0.013024522 0.005004185 -0.005743169 -0.002367682 -0.000224663 -0.000483259 0.008899324 -0.001960429 -0.007795572 0.016163231 0.001369615 0.000735914 0.001086009 -0.001113965 0.000720670 0.000075200 0.000770170 -0.001199891 0.000832575 0.000048905 0.001461039 -0.000173636 0.002553770 0.002259544 0.000118190 0.000687551 -0.000888418 -0.000206501 -0.000160886 0.000344864 -0.000360391 -0.000755905 0.000680988 0.000833807 0.000595045 0.000555371 -0.000124630 -0.000563879 -0.001250550 0.000537342 -0.000113022 -0.000219665 0.000533300 0.016163231 0.005676678 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.68231969327 -2061.68237008320 -0.000050389931 -2061.68237012726 -0.000000044061 -2061.68237069533 -0.000000568071 -2061.68237071296 -0.000000017623 -2061.68237071507 -0.000000002116 -2061.68237071560 -0.000000000523 -2061.68237071553 0.000000000067 -2061.68237071551 0.000000000017 -2061.68237072 9 2.055415395186e+03 -9.567333610359e+03 3.099565494237e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 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) PT189523.300S Sun Sep 12 19:40:47 2021 -6.41006539e-02 7.49147935e-01 6.78107448e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6823707 7.723E-9 2.857E-6 -12.1861237,-0.6179736,12.8040973,-4.2668681,11.6791543,5.5873925 C01 [X(C13H11Cl2F4N3O1)] -0.0251416 -0.7545048 -0.0044979 -0.000004629 0.000000351 0.000001117 -0.000003434 -0.000003482 0.000004789 0.000000263 0.000004692 -0.000005998 -0.000002093 0.000004414 -0.000004268 -0.000005278 0.000004757 -0.000004521 -0.000003755 0.000005057 -0.000004542 0.000000110 0.000005736 -0.000000424 0.000005196 0.000001206 -0.000001957 0.000003835 -0.000003244 -0.000001960 0.000000463 -0.000005960 0.000003643 0.000001405 0.000002310 0.000000341 -0.000000126 -0.000000845 -0.000000122 -0.000001626 -0.000001260 -0.000002052 -0.000000783 -0.000000508 0.000001255 -0.000002196 0.000000120 0.000001888 0.000000013 -0.000002347 0.000000061 0.000001562 0.000001616 -0.000002841 -0.000003107 -0.000003139 0.000003006 -0.000000756 -0.000001467 0.000002406 0.000002078 -0.000001974 0.000001294 -0.000002024 -0.000002360 0.000004166 0.000004179 0.000002225 -0.000000790 0.000004390 -0.000001576 0.000004644 -0.000002070 0.000001331 -0.000002058 -0.000000890 -0.000000283 0.000000656 0.000001555 0.000000813 -0.000001334 0.000002656 0.000000102 -0.000000991 0.000001665 0.000001983 -0.000003090 0.000001978 -0.000001445 0.000000640 -0.000005045 -0.000001322 0.000003351 0.000000886 -0.000003213 0.000003130 0.000000830 -0.000003134 0.000003251 -0.000001229 0.000003815 -0.000003559 0.000005979 -0.000002970 0.000000870 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ16 PAULAPLA Optimization tetraconazole CONF161 octanol EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tetraconazole CONF161 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF161/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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.769 1.7624 1.3802 1.3761 1.3642 1.3643 1.4635 1.3349 1.3601 1.4572 1.3451 1.3225 1.3258 1.3606 1.5472 1.529 1.5177 1.0904 1.0897 1.0911 1.0858 1.0905 1.4006 1.4003 1.3921 1.3902 1.0827 1.5393 1.3883 1.0815 1.3891 1.0823 1.0789 1.0902 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.8468 121.795 109.4831 128.601 102.7888 102.9335 111.0275 111.2324 104.9608 113.9323 106.485 108.6632 113.7604 106.8657 108.0731 109.3932 110.308 108.2516 110.0439 104.8416 109.8259 113.5127 110.2999 108.1472 122.0876 121.3629 116.478 120.7545 116.4937 122.7489 122.4256 119.5868 117.9866 104.6576 112.2006 108.1038 112.9124 109.7216 109.0774 118.2827 120.654 121.0632 118.6771 120.541 120.7818 110.2286 122.7743 126.9971 118.9643 119.6566 121.3789 107.6492 108.868 109.827 109.0503 109.7609 111.5943 114.5635 121.8836 123.5522 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -97.1809 140.4066 24.4273 -65.2174 52.7654 175.0295 176.7672 0.442 -75.9262 163.2385 46.9312 99.6395 -21.1958 -137.5031 -0.5241 179.5393 -176.5271 3.5363 -0.2286 179.4854 0.356 -179.7108 -0.0721 -179.7806 72.1379 -168.4534 -49.4861 -55.8578 63.5509 -177.4818 -173.1917 -53.7829 65.1843 178.8055 -64.0598 57.4801 -54.6753 62.4594 -176.0006 65.0902 -177.7751 -56.2352 -87.9841 88.8315 145.6038 -37.5806 27.0756 -156.1089 -1.2956 178.0626 -178.2579 1.1002 -177.8184 1.8049 -0.8324 178.7909 178.7809 -1.1312 -0.6028 179.4851 0.0833 179.9604 -179.5457 0.3314 174.6768 57.4844 -63.9393 61.0984 -56.094 -177.5178 -63.0677 179.7399 58.3162 179.9693 -0.2129 -0.1189 179.6989 -179.72 0.4635 0.4032 -179.4133 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00187 0.00302 0.00348 0.00465 0.00571 0.00621 0.00944 0.01007 0.01430 0.01693 0.01743 0.02057 0.02211 0.02356 0.02487 0.02708 0.02910 0.03064 0.03654 0.04095 0.04500 0.04593 0.04830 0.05260 0.05365 0.05825 0.05910 0.06510 0.07323 0.07388 0.08395 0.09337 0.10054 0.10140 0.10931 0.11447 0.11688 0.11965 0.12170 0.12546 0.13577 0.14953 0.15152 0.15439 0.16647 0.17468 0.18378 0.18736 0.19239 0.19672 0.19924 0.20860 0.21059 0.21443 0.22880 0.23359 0.23489 0.24179 0.24438 0.24766 0.25265 0.25379 0.25574 0.27078 0.27966 0.29775 0.30804 0.31661 0.32952 0.33339 0.33915 0.34096 0.34359 0.34446 0.34838 0.35192 0.35312 0.35636 0.36260 0.36421 0.36733 0.36888 0.37219 0.37806 0.38733 0.40405 0.42187 0.43027 0.44146 0.44734 0.46475 0.48116 0.49825 0.50582 0.52019 0.55655 Angle between quadratic step and forces= 77.58 degrees. 1 2 0.00007388 0.00000001 0.00000000 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.34285 3.33041 2.60826 2.60041 2.57797 2.57815 2.76569 2.52266 2.57018 2.75362 2.54190 2.49915 2.50545 2.57124 2.92387 2.88936 2.86812 2.06054 2.05929 2.06193 2.05187 2.06076 2.64667 2.64628 2.63067 2.62712 2.04593 2.90887 2.62344 2.04373 2.62498 2.04522 2.03880 2.06015 2.03998 2.05682 2.12572 1.91084 2.24451 1.79400 1.79653 1.93780 1.94137 1.83191 1.98849 1.85851 1.89653 1.98549 1.86516 1.88623 1.90927 1.92524 1.88935 1.92063 1.82983 1.91682 1.98117 1.92510 1.88752 2.13083 2.11818 2.03292 2.10756 2.03320 2.14237 2.13673 2.08718 2.05926 1.82662 1.95827 1.88677 1.97069 1.91500 1.90376 2.06442 2.10581 2.11295 2.07131 2.10384 2.10804 1.92385 2.14282 2.21652 2.07632 2.08840 2.11846 1.87883 1.90011 1.91684 1.90329 1.91569 1.94769 1.99951 2.12727 2.15639 -1.69613 2.45056 0.42634 -1.13826 0.92093 3.05484 3.08517 0.00771 -1.32516 2.84905 0.81910 1.73904 -0.36994 -2.39988 -0.00915 3.13355 -3.08098 0.06172 -0.00399 3.13261 0.00621 -3.13654 -0.00126 -3.13776 1.25904 -2.94007 -0.86370 -0.97490 1.10917 -3.09764 -3.02277 -0.93869 1.13768 3.12074 -1.11806 1.00322 -0.95426 1.09012 -3.07179 1.13604 -3.10276 -0.98149 -1.53561 1.55040 2.54127 -0.65590 0.47256 -2.72461 -0.02261 3.10778 -3.11119 0.01920 -3.10352 0.03150 -0.01453 3.12049 3.12032 -0.01974 -0.01052 3.13261 0.00145 3.14090 -3.13366 0.00578 3.04869 1.00329 -1.11595 1.06637 -0.97903 -3.09827 -1.10074 3.13705 1.01781 3.14106 -0.00372 -0.00208 3.13634 -3.13671 0.00809 0.00704 -3.13135 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00016 -0.00015 -0.00018 -0.00017 -0.00015 -0.00018 -0.00015 -0.00013 -0.00017 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00016 -0.00015 -0.00018 -0.00017 -0.00015 -0.00018 -0.00015 -0.00013 -0.00017 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 3.34285 3.33041 2.60825 2.60041 2.57799 2.57814 2.76571 2.52267 2.57018 2.75362 2.54190 2.49915 2.50545 2.57124 2.92387 2.88936 2.86812 2.06054 2.05929 2.06193 2.05187 2.06076 2.64667 2.64627 2.63067 2.62712 2.04593 2.90888 2.62344 2.04373 2.62498 2.04522 2.03880 2.06015 2.03998 2.05681 2.12573 1.91084 2.24451 1.79401 1.79653 1.93780 1.94137 1.83190 1.98849 1.85852 1.89653 1.98550 1.86516 1.88623 1.90927 1.92523 1.88935 1.92062 1.82983 1.91682 1.98118 1.92510 1.88753 2.13084 2.11818 2.03292 2.10757 2.03320 2.14237 2.13673 2.08718 2.05926 1.82662 1.95827 1.88679 1.97069 1.91499 1.90375 2.06443 2.10581 2.11295 2.07130 2.10384 2.10804 1.92386 2.14281 2.21651 2.07632 2.08840 2.11846 1.87883 1.90008 1.91684 1.90329 1.91570 1.94770 1.99951 2.12727 2.15639 -1.69614 2.45055 0.42632 -1.13827 0.92092 3.05480 3.08516 0.00770 -1.32517 2.84904 0.81909 1.73904 -0.36994 -2.39988 -0.00914 3.13355 -3.08098 0.06172 -0.00397 3.13262 0.00622 -3.13654 -0.00128 -3.13777 1.25904 -2.94007 -0.86371 -0.97490 1.10917 -3.09765 -3.02277 -0.93869 1.13768 3.12075 -1.11805 1.00323 -0.95426 1.09012 -3.07178 1.13605 -3.10275 -0.98147 -1.53567 1.55034 2.54121 -0.65597 0.47249 -2.72468 -0.02261 3.10777 -3.11118 0.01920 -3.10352 0.03151 -0.01453 3.12050 3.12031 -0.01975 -0.01051 3.13261 0.00146 3.14091 -3.13366 0.00578 3.04852 1.00315 -1.11613 1.06620 -0.97918 -3.09845 -1.10089 3.13692 1.01764 3.14106 -0.00372 -0.00207 3.13634 -3.13672 0.00808 0.00703 -3.13136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000549 0.000074 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.637352e-10 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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.769 1.7624 1.3802 1.3761 1.3642 1.3643 1.4635 1.3349 1.3601 1.4572 1.3451 1.3225 1.3258 1.3606 1.5472 1.529 1.5177 1.0904 1.0897 1.0911 1.0858 1.0905 1.4006 1.4003 1.3921 1.3902 1.0827 1.5393 1.3883 1.0815 1.3891 1.0823 1.0789 1.0902 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.8468 121.795 109.4831 128.601 102.7888 102.9335 111.0275 111.2324 104.9608 113.9323 106.485 108.6632 113.7604 106.8657 108.0731 109.3932 110.308 108.2516 110.0439 104.8416 109.8259 113.5127 110.2999 108.1472 122.0876 121.3629 116.478 120.7545 116.4937 122.7489 122.4256 119.5868 117.9866 104.6576 112.2006 108.1038 112.9124 109.7216 109.0774 118.2827 120.654 121.0632 118.6771 120.541 120.7818 110.2286 122.7743 126.9971 118.9643 119.6566 121.3789 107.6492 108.868 109.827 109.0503 109.7609 111.5943 114.5635 121.8836 123.5522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 -97.1809 140.4066 24.4273 -65.2174 52.7654 175.0295 176.7672 0.442 -75.9262 163.2385 46.9312 99.6395 -21.1958 -137.5031 -0.5241 179.5393 -176.5271 3.5363 -0.2286 179.4854 0.356 -179.7108 -0.0721 -179.7806 72.1379 -168.4534 -49.4861 -55.8578 63.5509 -177.4818 -173.1917 -53.7829 65.1843 178.8055 -64.0598 57.4801 -54.6753 62.4594 -176.0006 65.0902 -177.7751 -56.2352 -87.9841 88.8315 145.6038 -37.5806 27.0756 -156.1089 -1.2956 178.0626 -178.2579 1.1002 -177.8184 1.8049 -0.8324 178.7909 178.7809 -1.1312 -0.6028 179.4851 0.0833 179.9604 -179.5457 0.3314 174.6768 57.4844 -63.9393 61.0984 -56.094 -177.5178 -63.0677 179.7399 58.3162 179.9693 -0.2129 -0.1189 179.6989 -179.72 0.4635 0.4032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 611 A 588 A 588 950 611 94 94 2350.7152467197 34 34 34 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 -0.0423611948 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.400091 0.000000 6.236147 8.905502 0.000000 4.340487 7.879500 2.181703 0.000000 4.998827 6.672264 3.544721 2.775832 0.000000 6.450041 8.838944 2.718516 2.733997 2.202483 0.000000 4.723350 6.696591 2.253771 2.259642 2.761099 3.517024 0.000000 4.700902 6.604910 5.947946 5.496205 6.779931 7.802978 4.456521 0.000000 5.875315 7.309712 5.800202 5.858535 7.106134 7.936697 4.515584 1.360081 0.000000 6.232869 6.521005 7.769722 7.502817 8.344621 9.583505 6.096506 2.190985 2.257519 0.000000 3.120353 6.087441 4.079668 3.121515 4.417383 5.463897 2.452278 2.516756 3.220188 4.466029 0.000000 3.685071 6.771918 5.142940 4.335947 5.953798 6.851474 3.825274 1.457156 2.462015 3.609868 1.547244 0.000000 4.493426 6.866165 2.893671 2.796553 4.096463 4.758202 1.463542 3.137858 3.193210 4.947985 1.528984 2.535639 0.000000 2.761270 4.570262 5.010328 3.956693 4.301695 5.879483 2.934612 2.977595 3.786901 4.349416 1.517743 2.529508 2.554228 0.000000 1.768961 4.009819 5.939711 4.468201 4.556313 6.324678 3.967186 3.953126 4.982174 5.167889 2.554115 3.366266 3.795218 1.400558 0.000000 4.034010 4.017910 5.451264 4.860306 4.690273 6.370680 3.230184 3.224856 3.680475 3.969916 2.544965 3.364246 2.992126 1.400349 2.381474 0.000000 5.085511 7.664328 1.380232 1.376075 2.364046 2.366791 1.334934 5.477347 5.577379 7.288229 3.270832 4.602575 2.397753 3.939902 4.729159 4.463723 0.000000 2.695223 2.720826 7.035494 5.633991 5.131118 7.135190 4.948606 4.894829 5.875674 5.630301 3.846362 4.587627 4.949859 2.451304 1.392090 2.779297 5.763021 0.000000 4.539056 2.730960 6.620833 5.954317 5.254065 7.178222 4.368613 4.311157 4.795723 4.527739 3.835923 4.580626 4.351054 2.445691 2.771446 1.390210 5.543329 2.421785 0.000000 4.989623 6.098577 7.165192 6.589807 7.579982 8.840994 5.467348 1.345114 2.208961 1.325826 3.483385 2.525539 4.289413 3.417711 4.109846 3.427429 6.571144 4.734171 4.137443 0.000000 3.991391 1.762378 7.313107 6.266472 5.439329 7.512592 5.092842 5.023826 5.776290 5.330410 4.325095 5.067337 5.150734 2.807905 2.386754 2.390734 6.095518 1.388263 1.389080 4.728966 0.000000 5.732934 7.669383 2.365357 2.385924 1.364203 1.364297 2.344093 6.742372 6.855034 8.395321 4.471768 5.931096 3.728378 4.735730 5.304230 5.080914 1.539310 6.073935 5.877838 7.714414 6.315046 0.000000 6.628022 7.217128 6.975718 7.054607 8.029117 9.027907 5.534817 2.096453 1.322492 1.360642 4.266939 3.499396 4.337216 4.467057 5.559932 4.049563 6.698530 6.207099 4.868735 2.101594 5.889759 7.868136 0.000000 2.613474 6.530590 3.946781 2.483960 4.144426 5.042781 2.692256 3.393318 4.178147 5.426226 1.090389 2.110448 2.114928 2.133463 2.666058 3.390048 3.075459 4.044366 4.559200 4.335340 4.798068 4.253766 5.277164 0.000000 3.143842 6.667330 5.949643 4.807978 6.392583 7.404754 4.605234 2.057233 3.306382 3.909945 2.168224 1.089728 3.465302 2.794284 3.174369 3.804292 5.291742 4.347441 4.828677 2.640774 5.035949 6.542538 4.134215 2.384403 0.000000 4.400432 7.841711 4.916728 4.306782 6.329943 6.885008 4.075531 2.073729 2.661962 4.207554 2.180914 1.091126 2.703688 3.474148 4.328178 4.297872 4.645966 5.611054 5.582446 3.275897 6.121213 6.103750 3.851556 2.474825 1.767159 0.000000 5.236093 6.821168 3.477508 3.811533 4.737900 5.461168 2.033477 2.923400 2.593221 4.378621 2.200324 2.855887 1.085805 2.878165 4.257160 2.821950 3.162034 5.247801 4.144651 3.994656 5.178593 4.334367 3.603275 3.053702 3.879542 3.081252 0.000000 5.016235 7.919414 2.533377 2.708206 4.614649 4.800382 2.100899 3.509998 3.446973 5.457834 2.164240 2.758176 1.090508 3.488106 4.629639 4.051142 2.505456 5.878071 5.423523 4.799938 6.186631 4.011389 4.717058 2.421671 3.696891 2.475569 1.762318 0.000000 4.909435 4.856346 5.144739 4.991615 4.968708 6.406940 3.050037 3.058165 3.098511 3.696896 2.748005 3.440055 2.688750 2.151803 3.371702 1.082661 4.377667 3.861683 2.125429 3.429434 3.362720 5.090472 3.454470 3.736732 4.129398 4.213882 2.150593 3.705511 0.000000 2.809626 2.866619 7.830790 6.246771 5.671857 7.685319 5.840019 5.777230 6.843297 6.485785 4.708340 5.381390 5.889868 3.426514 2.154703 3.860772 6.520633 1.081493 3.404196 5.542033 2.155526 6.734318 7.162153 4.730371 4.974611 6.376611 6.269458 6.762761 4.943170 0.000000 5.621154 2.878585 7.166210 6.759204 5.873801 7.762250 4.956570 4.883616 5.136947 4.708258 4.696907 5.373291 4.985055 3.422189 3.853701 2.152476 6.179129 3.402917 1.082282 4.616207 2.153982 6.423974 4.998067 5.503075 5.710209 6.334892 4.577333 6.055918 2.448355 4.300022 0.000000 4.507499 5.710183 7.703257 6.837610 7.753195 9.147302 5.926425 2.131784 3.235853 2.154850 3.752544 2.848385 4.846327 3.465760 3.779185 3.664486 6.972635 4.274582 4.164084 1.078885 4.435978 8.049711 3.159593 4.436728 2.542316 3.703767 4.728350 5.396279 3.962649 4.930335 4.758091 0.000000 6.535898 7.792379 2.682227 3.333562 2.014557 2.013835 2.631580 7.058328 6.996966 8.526993 5.002574 6.439196 4.054921 5.163397 5.864131 5.223259 2.189336 6.517171 5.938594 7.998689 6.532651 1.090185 7.916746 4.989379 7.149778 6.634052 4.410092 4.402930 5.074136 7.248741 6.310836 8.424424 0.000000 7.654847 7.877799 7.422326 7.768811 8.659176 9.569655 6.109875 3.137419 2.102971 2.154143 5.161299 4.487192 4.991585 5.365582 6.515659 4.783297 7.275264 7.103458 5.521590 3.144009 6.649245 8.402451 1.079513 6.188420 5.184350 4.726901 4.116207 5.317713 4.033127 8.084196 5.467944 4.173513 8.330378 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2399606 0.1587060 0.1200430 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= 588 RedAO= T EigKep= 1.20D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.55D-07 NBFU= 586 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= 601 601 601 601 601 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68237071544 -2061.68237071537 0.000000000069 -2061.68237072 2 2.055415395057e+03 -9.567333611240e+03 3.099565495246e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10532 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 5308416000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 1.82D+02 5.00D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 4.20D+01 1.42D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.44D-01 5.05D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 2.43D-03 3.66D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 7.46D-06 1.66D-04. 100 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.37D-08 7.35D-06. 54 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 2.05D-11 2.80D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.91D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 667 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.890 35.820 263.552 31.477 -14.571 264.417 284.591 47.173 289.853 38.262 -21.596 314.660 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT82311.300S Sun Sep 12 20:26:54 2021 -6.41012224e-02 7.49147720e-01 6.78105824e-02 2.53890404e+02 3.58200716e+01 2.63552238e+02 3.14772785e+01 -1.45713233e+01 2.64417001e+02 -0.0011 -0.0001 0.0013 5.9702 7.1411 10.2719 17.6069 21.6629 24.7664 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3427 21.0899 24.6240 34.4421 47.8562 53.8680 70.7461 87.8468 98.1651 126.0405 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0.3946453 -0.0628022 -0.3824479 -0.1497519 0.4996567 0.9201895 0.3279338 0.1453995 0.5249831 0.5835272 0.0453762 0.2869226 0.0441625 0.3315873 -0.0659302 -0.1216981 0.021374 -0.0939248 0.0910927 0.0209938 -0.0475169 0.1065675 -0.3682799 0.0966058 -0.0980121 -0.3282688 -0.0973693 0.1164012 0.0418849 -0.3078999 -0.0278263 1.4090043 -0.059144 -0.0453715 -0.0706941 -0.0554149 -0.042656 0.0373855 -0.0279591 -0.0133148 0.0596345 2.4881134 -0.0689006 -0.0498343 -0.3499359 1.3613591 -0.1326982 -0.4448399 -0.3561074 1.7857992 -0.2271511 0.146724 0.1638801 0.1442028 -0.2515934 -0.1555577 0.1536513 -0.1415487 -0.3822188 -0.2128479 0.127888 0.0010123 0.1292668 -0.3079281 -0.0371461 0.0052499 -0.0377366 -0.0484421 0.6218648 0.2467864 -0.3472993 0.079227 0.1439398 -0.102767 -0.3543582 -0.1560369 0.3981244 0.5485959 -0.7328496 -0.275183 -0.720276 0.9165 0.2769779 -0.2888869 0.3015595 0.3397265 1.6972635 -0.1995847 -0.1740336 -0.0917143 1.2751063 -0.147914 -0.1724976 -0.177517 0.8527236 0.5267506 -0.2234087 0.0715704 -0.1789406 0.1683841 -0.2009576 0.0916759 -0.1929178 0.3200908 0.0215513 0.0040341 0.0605861 -0.0353073 0.0162222 0.0536639 0.0399077 -0.0142597 0.0203759 -0.03736 -0.0158894 -0.0651774 -0.046222 0.1024644 0.0806012 -0.0108982 0.0428598 0.00492 0.0219819 -0.0190342 0.0873553 0.0887586 -0.1111533 -0.0528074 0.0749832 0.0222806 0.0727071 0.0497379 -0.0520663 0.0346084 -0.0480732 0.0992342 -0.0178869 0.0264208 0.0434557 -0.0370693 -0.0657383 0.1016117 0.0204471 -0.0183776 -0.0148982 -0.035377 -0.0108986 -0.0556359 0.0807754 0.1239671 0.076993 -0.032418 0.0654638 0.0587226 0.068134 -0.0192028 0.0625649 0.0493405 0.1551186 0.0470553 -0.0104366 0.0497145 0.1031946 0.0412545 -0.0068387 0.0398431 0.0919781 0.1428546 0.0423749 0.0538044 0.0362971 0.1371993 -0.0185701 0.0487394 -0.0131896 0.0112302 0.1383277 0.0322509 -0.0056026 0.0214236 0.161805 0.0640147 0.0102784 0.0628325 0.0959072 0.0461825 -0.0003872 -0.0182473 -0.0232 0.034921 -0.0345813 0.0101439 0.0355988 -0.0013506 0.112821 0.0126597 0.0001045 0.0212955 0.1330657 0.0723022 -0.0023004 0.0796452 0.054685 252.9817813|-39.7033726|257.1787936|-26.4203668|-12.2275427|271.6990686 -0.000004624 0.000000351 0.000001111 -0.000003432 -0.000003483 0.000004789 0.000000267 0.000004693 -0.000005997 -0.000002091 0.000004415 -0.000004272 -0.000005282 0.000004762 -0.000004524 -0.000003754 0.000005055 -0.000004542 0.000000110 0.000005739 -0.000000428 0.000005193 0.000001205 -0.000001962 0.000003841 -0.000003253 -0.000001949 0.000000470 -0.000005957 0.000003639 0.000001410 0.000002282 0.000000343 -0.000000122 -0.000000847 -0.000000114 -0.000001608 -0.000001253 -0.000002039 -0.000000783 -0.000000485 0.000001275 -0.000002217 0.000000143 0.000001870 -0.000000005 -0.000002341 0.000000076 0.000001542 0.000001597 -0.000002839 -0.000003108 -0.000003139 0.000003010 -0.000000758 -0.000001453 0.000002391 0.000002065 -0.000001974 0.000001302 -0.000002010 -0.000002382 0.000004158 0.000004191 0.000002235 -0.000000792 0.000004385 -0.000001572 0.000004640 -0.000002068 0.000001333 -0.000002065 -0.000000894 -0.000000281 0.000000650 0.000001560 0.000000808 -0.000001336 0.000002654 0.000000100 -0.000000990 0.000001664 0.000001981 -0.000003091 0.000001978 -0.000001449 0.000000641 -0.000005043 -0.000001324 0.000003351 0.000000887 -0.000003215 0.000003128 0.000000831 -0.000003134 0.000003250 -0.000001229 0.000003814 -0.000003555 0.000005980 -0.000002969 0.000000869 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 12-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF161 #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 tetraconazole CONF161 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 611 A 588 A 588 950 611 94 94 2350.7152467197 34 34 34 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 -0.0423611948 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.400091 0.000000 6.236147 8.905502 0.000000 4.340487 7.879500 2.181703 0.000000 4.998827 6.672264 3.544721 2.775832 0.000000 6.450041 8.838944 2.718516 2.733997 2.202483 0.000000 4.723350 6.696591 2.253771 2.259642 2.761099 3.517024 0.000000 4.700902 6.604910 5.947946 5.496205 6.779931 7.802978 4.456521 0.000000 5.875315 7.309712 5.800202 5.858535 7.106134 7.936697 4.515584 1.360081 0.000000 6.232869 6.521005 7.769722 7.502817 8.344621 9.583505 6.096506 2.190985 2.257519 0.000000 3.120353 6.087441 4.079668 3.121515 4.417383 5.463897 2.452278 2.516756 3.220188 4.466029 0.000000 3.685071 6.771918 5.142940 4.335947 5.953798 6.851474 3.825274 1.457156 2.462015 3.609868 1.547244 0.000000 4.493426 6.866165 2.893671 2.796553 4.096463 4.758202 1.463542 3.137858 3.193210 4.947985 1.528984 2.535639 0.000000 2.761270 4.570262 5.010328 3.956693 4.301695 5.879483 2.934612 2.977595 3.786901 4.349416 1.517743 2.529508 2.554228 0.000000 1.768961 4.009819 5.939711 4.468201 4.556313 6.324678 3.967186 3.953126 4.982174 5.167889 2.554115 3.366266 3.795218 1.400558 0.000000 4.034010 4.017910 5.451264 4.860306 4.690273 6.370680 3.230184 3.224856 3.680475 3.969916 2.544965 3.364246 2.992126 1.400349 2.381474 0.000000 5.085511 7.664328 1.380232 1.376075 2.364046 2.366791 1.334934 5.477347 5.577379 7.288229 3.270832 4.602575 2.397753 3.939902 4.729159 4.463723 0.000000 2.695223 2.720826 7.035494 5.633991 5.131118 7.135190 4.948606 4.894829 5.875674 5.630301 3.846362 4.587627 4.949859 2.451304 1.392090 2.779297 5.763021 0.000000 4.539056 2.730960 6.620833 5.954317 5.254065 7.178222 4.368613 4.311157 4.795723 4.527739 3.835923 4.580626 4.351054 2.445691 2.771446 1.390210 5.543329 2.421785 0.000000 4.989623 6.098577 7.165192 6.589807 7.579982 8.840994 5.467348 1.345114 2.208961 1.325826 3.483385 2.525539 4.289413 3.417711 4.109846 3.427429 6.571144 4.734171 4.137443 0.000000 3.991391 1.762378 7.313107 6.266472 5.439329 7.512592 5.092842 5.023826 5.776290 5.330410 4.325095 5.067337 5.150734 2.807905 2.386754 2.390734 6.095518 1.388263 1.389080 4.728966 0.000000 5.732934 7.669383 2.365357 2.385924 1.364203 1.364297 2.344093 6.742372 6.855034 8.395321 4.471768 5.931096 3.728378 4.735730 5.304230 5.080914 1.539310 6.073935 5.877838 7.714414 6.315046 0.000000 6.628022 7.217128 6.975718 7.054607 8.029117 9.027907 5.534817 2.096453 1.322492 1.360642 4.266939 3.499396 4.337216 4.467057 5.559932 4.049563 6.698530 6.207099 4.868735 2.101594 5.889759 7.868136 0.000000 2.613474 6.530590 3.946781 2.483960 4.144426 5.042781 2.692256 3.393318 4.178147 5.426226 1.090389 2.110448 2.114928 2.133463 2.666058 3.390048 3.075459 4.044366 4.559200 4.335340 4.798068 4.253766 5.277164 0.000000 3.143842 6.667330 5.949643 4.807978 6.392583 7.404754 4.605234 2.057233 3.306382 3.909945 2.168224 1.089728 3.465302 2.794284 3.174369 3.804292 5.291742 4.347441 4.828677 2.640774 5.035949 6.542538 4.134215 2.384403 0.000000 4.400432 7.841711 4.916728 4.306782 6.329943 6.885008 4.075531 2.073729 2.661962 4.207554 2.180914 1.091126 2.703688 3.474148 4.328178 4.297872 4.645966 5.611054 5.582446 3.275897 6.121213 6.103750 3.851556 2.474825 1.767159 0.000000 5.236093 6.821168 3.477508 3.811533 4.737900 5.461168 2.033477 2.923400 2.593221 4.378621 2.200324 2.855887 1.085805 2.878165 4.257160 2.821950 3.162034 5.247801 4.144651 3.994656 5.178593 4.334367 3.603275 3.053702 3.879542 3.081252 0.000000 5.016235 7.919414 2.533377 2.708206 4.614649 4.800382 2.100899 3.509998 3.446973 5.457834 2.164240 2.758176 1.090508 3.488106 4.629639 4.051142 2.505456 5.878071 5.423523 4.799938 6.186631 4.011389 4.717058 2.421671 3.696891 2.475569 1.762318 0.000000 4.909435 4.856346 5.144739 4.991615 4.968708 6.406940 3.050037 3.058165 3.098511 3.696896 2.748005 3.440055 2.688750 2.151803 3.371702 1.082661 4.377667 3.861683 2.125429 3.429434 3.362720 5.090472 3.454470 3.736732 4.129398 4.213882 2.150593 3.705511 0.000000 2.809626 2.866619 7.830790 6.246771 5.671857 7.685319 5.840019 5.777230 6.843297 6.485785 4.708340 5.381390 5.889868 3.426514 2.154703 3.860772 6.520633 1.081493 3.404196 5.542033 2.155526 6.734318 7.162153 4.730371 4.974611 6.376611 6.269458 6.762761 4.943170 0.000000 5.621154 2.878585 7.166210 6.759204 5.873801 7.762250 4.956570 4.883616 5.136947 4.708258 4.696907 5.373291 4.985055 3.422189 3.853701 2.152476 6.179129 3.402917 1.082282 4.616207 2.153982 6.423974 4.998067 5.503075 5.710209 6.334892 4.577333 6.055918 2.448355 4.300022 0.000000 4.507499 5.710183 7.703257 6.837610 7.753195 9.147302 5.926425 2.131784 3.235853 2.154850 3.752544 2.848385 4.846327 3.465760 3.779185 3.664486 6.972635 4.274582 4.164084 1.078885 4.435978 8.049711 3.159593 4.436728 2.542316 3.703767 4.728350 5.396279 3.962649 4.930335 4.758091 0.000000 6.535898 7.792379 2.682227 3.333562 2.014557 2.013835 2.631580 7.058328 6.996966 8.526993 5.002574 6.439196 4.054921 5.163397 5.864131 5.223259 2.189336 6.517171 5.938594 7.998689 6.532651 1.090185 7.916746 4.989379 7.149778 6.634052 4.410092 4.402930 5.074136 7.248741 6.310836 8.424424 0.000000 7.654847 7.877799 7.422326 7.768811 8.659176 9.569655 6.109875 3.137419 2.102971 2.154143 5.161299 4.487192 4.991585 5.365582 6.515659 4.783297 7.275264 7.103458 5.521590 3.144009 6.649245 8.402451 1.079513 6.188420 5.184350 4.726901 4.116207 5.317713 4.033127 8.084196 5.467944 4.173513 8.330378 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2399606 0.1587060 0.1200430 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= 588 RedAO= T EigKep= 1.20D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.55D-07 NBFU= 586 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= 601 601 601 601 601 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68237071548 -2061.68237071534 0.000000000135 -2061.68237072 2 2.055415395002e+03 -9.567333608876e+03 3.099565492938e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 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. PT1467.400S Sun Sep 12 20:27:51 2021 GINC-DEPAZ16 PAULAPLA 12-Sep-2021 0 Wavefunction tetraconazole CONF161 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6823707 RMSD=1.020e-09 Dipole=-0.0251422,-0.7545045,-0.0044976 Quadrupole=-12.186122,-0.6179754,12.8040973,-4.2668679,11.6791534,5.5873916 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.7436924985 0.9745257655 -2.8247766593 0 -3.4043641296 3.5008024554 1.1375123596 0 4.1379966448 -1.1771856188 0.4045860575 0 3.1352960404 -0.1837672911 -1.2590067174 0 3.0670029205 2.1938499335 0.1719075542 0 5.07800012 1.3289838754 -0.0706363003 0 2.0787302483 -0.3223970801 0.7335878096 0 -1.5836710952 -2.7340816745 -0.060876174 0 -1.161429717 -3.4551620154 1.0122385848 0 -3.3706902033 -3.020012929 1.1741227359 0 0.2010117239 -1.0633309901 -0.6588407464 0 -0.6590810905 -2.2752696952 -1.0894320098 0 1.2602726772 -1.4776947803 0.3629520148 0 -0.6690427586 0.0957307233 -0.2081454204 0 -1.1552684377 1.0541843801 -1.1062066049 0 -1.0810743212 0.2227323351 1.1241751059 0 3.2493233034 -0.1623984121 0.1121696346 0 -1.9861120602 2.1001952165 -0.7144476199 0 -1.913940218 1.2502795333 1.5521527576 0 -2.8992059507 -2.4802982035 0.0586745773 0 -2.3536876034 2.1832353442 0.6216910856 0 3.8790439629 1.1687884153 0.5603522639 0 -2.2688630984 -3.6026020102 1.7199383518 0 0.7392906898 -0.7660400016 -1.5592978532 0 -1.2604880272 -2.0024414988 -1.9562551116 0 -0.0191028263 -3.114005313 -1.3678331488 0 0.842535006 -1.8345452042 1.2995012948 0 1.8946817713 -2.2640107392 -0.0474619088 0 -0.7510714256 -0.5024680446 1.8572086205 0 -2.3353870421 2.8266523833 -1.4354851102 0 -2.2141190891 1.3188994743 2.5897062586 0 -3.4537331719 -1.9143374123 -0.6735686126 0 4.0237900841 1.2006326806 1.6404161667 0 -2.281961616 -4.1482767213 2.6512894859 Gaussian 16 12-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF161 #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 tetraconazole CONF161 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 611 A 588 A 588 950 611 94 94 2350.7152467197 34 34 34 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 -0.0423611948 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.400091 0.000000 6.236147 8.905502 0.000000 4.340487 7.879500 2.181703 0.000000 4.998827 6.672264 3.544721 2.775832 0.000000 6.450041 8.838944 2.718516 2.733997 2.202483 0.000000 4.723350 6.696591 2.253771 2.259642 2.761099 3.517024 0.000000 4.700902 6.604910 5.947946 5.496205 6.779931 7.802978 4.456521 0.000000 5.875315 7.309712 5.800202 5.858535 7.106134 7.936697 4.515584 1.360081 0.000000 6.232869 6.521005 7.769722 7.502817 8.344621 9.583505 6.096506 2.190985 2.257519 0.000000 3.120353 6.087441 4.079668 3.121515 4.417383 5.463897 2.452278 2.516756 3.220188 4.466029 0.000000 3.685071 6.771918 5.142940 4.335947 5.953798 6.851474 3.825274 1.457156 2.462015 3.609868 1.547244 0.000000 4.493426 6.866165 2.893671 2.796553 4.096463 4.758202 1.463542 3.137858 3.193210 4.947985 1.528984 2.535639 0.000000 2.761270 4.570262 5.010328 3.956693 4.301695 5.879483 2.934612 2.977595 3.786901 4.349416 1.517743 2.529508 2.554228 0.000000 1.768961 4.009819 5.939711 4.468201 4.556313 6.324678 3.967186 3.953126 4.982174 5.167889 2.554115 3.366266 3.795218 1.400558 0.000000 4.034010 4.017910 5.451264 4.860306 4.690273 6.370680 3.230184 3.224856 3.680475 3.969916 2.544965 3.364246 2.992126 1.400349 2.381474 0.000000 5.085511 7.664328 1.380232 1.376075 2.364046 2.366791 1.334934 5.477347 5.577379 7.288229 3.270832 4.602575 2.397753 3.939902 4.729159 4.463723 0.000000 2.695223 2.720826 7.035494 5.633991 5.131118 7.135190 4.948606 4.894829 5.875674 5.630301 3.846362 4.587627 4.949859 2.451304 1.392090 2.779297 5.763021 0.000000 4.539056 2.730960 6.620833 5.954317 5.254065 7.178222 4.368613 4.311157 4.795723 4.527739 3.835923 4.580626 4.351054 2.445691 2.771446 1.390210 5.543329 2.421785 0.000000 4.989623 6.098577 7.165192 6.589807 7.579982 8.840994 5.467348 1.345114 2.208961 1.325826 3.483385 2.525539 4.289413 3.417711 4.109846 3.427429 6.571144 4.734171 4.137443 0.000000 3.991391 1.762378 7.313107 6.266472 5.439329 7.512592 5.092842 5.023826 5.776290 5.330410 4.325095 5.067337 5.150734 2.807905 2.386754 2.390734 6.095518 1.388263 1.389080 4.728966 0.000000 5.732934 7.669383 2.365357 2.385924 1.364203 1.364297 2.344093 6.742372 6.855034 8.395321 4.471768 5.931096 3.728378 4.735730 5.304230 5.080914 1.539310 6.073935 5.877838 7.714414 6.315046 0.000000 6.628022 7.217128 6.975718 7.054607 8.029117 9.027907 5.534817 2.096453 1.322492 1.360642 4.266939 3.499396 4.337216 4.467057 5.559932 4.049563 6.698530 6.207099 4.868735 2.101594 5.889759 7.868136 0.000000 2.613474 6.530590 3.946781 2.483960 4.144426 5.042781 2.692256 3.393318 4.178147 5.426226 1.090389 2.110448 2.114928 2.133463 2.666058 3.390048 3.075459 4.044366 4.559200 4.335340 4.798068 4.253766 5.277164 0.000000 3.143842 6.667330 5.949643 4.807978 6.392583 7.404754 4.605234 2.057233 3.306382 3.909945 2.168224 1.089728 3.465302 2.794284 3.174369 3.804292 5.291742 4.347441 4.828677 2.640774 5.035949 6.542538 4.134215 2.384403 0.000000 4.400432 7.841711 4.916728 4.306782 6.329943 6.885008 4.075531 2.073729 2.661962 4.207554 2.180914 1.091126 2.703688 3.474148 4.328178 4.297872 4.645966 5.611054 5.582446 3.275897 6.121213 6.103750 3.851556 2.474825 1.767159 0.000000 5.236093 6.821168 3.477508 3.811533 4.737900 5.461168 2.033477 2.923400 2.593221 4.378621 2.200324 2.855887 1.085805 2.878165 4.257160 2.821950 3.162034 5.247801 4.144651 3.994656 5.178593 4.334367 3.603275 3.053702 3.879542 3.081252 0.000000 5.016235 7.919414 2.533377 2.708206 4.614649 4.800382 2.100899 3.509998 3.446973 5.457834 2.164240 2.758176 1.090508 3.488106 4.629639 4.051142 2.505456 5.878071 5.423523 4.799938 6.186631 4.011389 4.717058 2.421671 3.696891 2.475569 1.762318 0.000000 4.909435 4.856346 5.144739 4.991615 4.968708 6.406940 3.050037 3.058165 3.098511 3.696896 2.748005 3.440055 2.688750 2.151803 3.371702 1.082661 4.377667 3.861683 2.125429 3.429434 3.362720 5.090472 3.454470 3.736732 4.129398 4.213882 2.150593 3.705511 0.000000 2.809626 2.866619 7.830790 6.246771 5.671857 7.685319 5.840019 5.777230 6.843297 6.485785 4.708340 5.381390 5.889868 3.426514 2.154703 3.860772 6.520633 1.081493 3.404196 5.542033 2.155526 6.734318 7.162153 4.730371 4.974611 6.376611 6.269458 6.762761 4.943170 0.000000 5.621154 2.878585 7.166210 6.759204 5.873801 7.762250 4.956570 4.883616 5.136947 4.708258 4.696907 5.373291 4.985055 3.422189 3.853701 2.152476 6.179129 3.402917 1.082282 4.616207 2.153982 6.423974 4.998067 5.503075 5.710209 6.334892 4.577333 6.055918 2.448355 4.300022 0.000000 4.507499 5.710183 7.703257 6.837610 7.753195 9.147302 5.926425 2.131784 3.235853 2.154850 3.752544 2.848385 4.846327 3.465760 3.779185 3.664486 6.972635 4.274582 4.164084 1.078885 4.435978 8.049711 3.159593 4.436728 2.542316 3.703767 4.728350 5.396279 3.962649 4.930335 4.758091 0.000000 6.535898 7.792379 2.682227 3.333562 2.014557 2.013835 2.631580 7.058328 6.996966 8.526993 5.002574 6.439196 4.054921 5.163397 5.864131 5.223259 2.189336 6.517171 5.938594 7.998689 6.532651 1.090185 7.916746 4.989379 7.149778 6.634052 4.410092 4.402930 5.074136 7.248741 6.310836 8.424424 0.000000 7.654847 7.877799 7.422326 7.768811 8.659176 9.569655 6.109875 3.137419 2.102971 2.154143 5.161299 4.487192 4.991585 5.365582 6.515659 4.783297 7.275264 7.103458 5.521590 3.144009 6.649245 8.402451 1.079513 6.188420 5.184350 4.726901 4.116207 5.317713 4.033127 8.084196 5.467944 4.173513 8.330378 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2399606 0.1587060 0.1200430 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= 588 RedAO= T EigKep= 1.20D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.55D-07 NBFU= 586 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= 601 601 601 601 601 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68237071548 -2061.68237072 1 2.055415395137e+03 -9.567333608588e+03 3.099565492514e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 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 5.0063 247.66 0.0081 0.000 93 95 -0.12326 93 96 0.38167 94 95 0.55516 94 96 0.15714 -2061.49839312 2 Singlet-A 5.5318 224.13 0.1243 0.000 93 95 -0.31740 94 95 -0.18749 94 96 0.58953 3 Singlet-A 5.6815 218.22 0.0002 0.000 94 97 -0.15189 94 98 0.67627 4 Singlet-A 5.9096 209.80 0.0806 0.000 92 95 0.60171 93 95 -0.26301 93 96 -0.12876 94 97 0.16877 5 Singlet-A 5.9468 208.49 0.0317 0.000 92 95 -0.18942 92 96 0.19805 93 96 -0.19672 94 95 0.11124 94 97 0.58334 94 98 0.13772 6 Singlet-A 5.9785 207.38 0.0177 0.000 92 95 0.13302 92 96 0.61119 93 96 -0.17336 94 97 -0.23428 7 Singlet-A 5.9979 206.71 0.0010 0.000 93 97 -0.14700 93 98 0.65907 8 Singlet-A 6.1255 202.41 0.4002 0.000 92 96 -0.26513 93 95 0.37933 93 96 -0.32420 94 95 0.25797 94 96 0.25875 9 Singlet-A 6.1415 201.88 0.5291 0.000 92 95 0.26344 93 95 0.36872 93 96 0.36792 94 95 -0.21543 94 96 0.19406 94 97 0.17280 10 Singlet-A 6.2903 197.10 0.0029 0.000 93 97 -0.15776 94 99 0.64846 94 100 -0.10931 94 101 0.11566 PT36177.900S Sun Sep 12 20:48:06 2021 GINC-DEPAZ16 PAULAPLA 12-Sep-2021 0 Electronic spectrum tetraconazole CONF161 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6823707 RMSD=3.813e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.7436924985 0.9745257655 -2.8247766593 0 -3.4043641296 3.5008024554 1.1375123596 0 4.1379966448 -1.1771856188 0.4045860575 0 3.1352960404 -0.1837672911 -1.2590067174 0 3.0670029205 2.1938499335 0.1719075542 0 5.07800012 1.3289838754 -0.0706363003 0 2.0787302483 -0.3223970801 0.7335878096 0 -1.5836710952 -2.7340816745 -0.060876174 0 -1.161429717 -3.4551620154 1.0122385848 0 -3.3706902033 -3.020012929 1.1741227359 0 0.2010117239 -1.0633309901 -0.6588407464 0 -0.6590810905 -2.2752696952 -1.0894320098 0 1.2602726772 -1.4776947803 0.3629520148 0 -0.6690427586 0.0957307233 -0.2081454204 0 -1.1552684377 1.0541843801 -1.1062066049 0 -1.0810743212 0.2227323351 1.1241751059 0 3.2493233034 -0.1623984121 0.1121696346 0 -1.9861120602 2.1001952165 -0.7144476199 0 -1.913940218 1.2502795333 1.5521527576 0 -2.8992059507 -2.4802982035 0.0586745773 0 -2.3536876034 2.1832353442 0.6216910856 0 3.8790439629 1.1687884153 0.5603522639 0 -2.2688630984 -3.6026020102 1.7199383518 0 0.7392906898 -0.7660400016 -1.5592978532 0 -1.2604880272 -2.0024414988 -1.9562551116 0 -0.0191028263 -3.114005313 -1.3678331488 0 0.842535006 -1.8345452042 1.2995012948 0 1.8946817713 -2.2640107392 -0.0474619088 0 -0.7510714256 -0.5024680446 1.8572086205 0 -2.3353870421 2.8266523833 -1.4354851102 0 -2.2141190891 1.3188994743 2.5897062586 0 -3.4537331719 -1.9143374123 -0.6735686126 0 4.0237900841 1.2006326806 1.6404161667 0 -2.281961616 -4.1482767213 2.6512894859 Gaussian 16 12-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF161 #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 tetraconazole CONF161 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1150 A 1012 A 1012 1489 1150 94 94 2350.7152467197 34 34 34 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 -0.0423611948 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.400091 0.000000 6.236147 8.905502 0.000000 4.340487 7.879500 2.181703 0.000000 4.998827 6.672264 3.544721 2.775832 0.000000 6.450041 8.838944 2.718516 2.733997 2.202483 0.000000 4.723350 6.696591 2.253771 2.259642 2.761099 3.517024 0.000000 4.700902 6.604910 5.947946 5.496205 6.779931 7.802978 4.456521 0.000000 5.875315 7.309712 5.800202 5.858535 7.106134 7.936697 4.515584 1.360081 0.000000 6.232869 6.521005 7.769722 7.502817 8.344621 9.583505 6.096506 2.190985 2.257519 0.000000 3.120353 6.087441 4.079668 3.121515 4.417383 5.463897 2.452278 2.516756 3.220188 4.466029 0.000000 3.685071 6.771918 5.142940 4.335947 5.953798 6.851474 3.825274 1.457156 2.462015 3.609868 1.547244 0.000000 4.493426 6.866165 2.893671 2.796553 4.096463 4.758202 1.463542 3.137858 3.193210 4.947985 1.528984 2.535639 0.000000 2.761270 4.570262 5.010328 3.956693 4.301695 5.879483 2.934612 2.977595 3.786901 4.349416 1.517743 2.529508 2.554228 0.000000 1.768961 4.009819 5.939711 4.468201 4.556313 6.324678 3.967186 3.953126 4.982174 5.167889 2.554115 3.366266 3.795218 1.400558 0.000000 4.034010 4.017910 5.451264 4.860306 4.690273 6.370680 3.230184 3.224856 3.680475 3.969916 2.544965 3.364246 2.992126 1.400349 2.381474 0.000000 5.085511 7.664328 1.380232 1.376075 2.364046 2.366791 1.334934 5.477347 5.577379 7.288229 3.270832 4.602575 2.397753 3.939902 4.729159 4.463723 0.000000 2.695223 2.720826 7.035494 5.633991 5.131118 7.135190 4.948606 4.894829 5.875674 5.630301 3.846362 4.587627 4.949859 2.451304 1.392090 2.779297 5.763021 0.000000 4.539056 2.730960 6.620833 5.954317 5.254065 7.178222 4.368613 4.311157 4.795723 4.527739 3.835923 4.580626 4.351054 2.445691 2.771446 1.390210 5.543329 2.421785 0.000000 4.989623 6.098577 7.165192 6.589807 7.579982 8.840994 5.467348 1.345114 2.208961 1.325826 3.483385 2.525539 4.289413 3.417711 4.109846 3.427429 6.571144 4.734171 4.137443 0.000000 3.991391 1.762378 7.313107 6.266472 5.439329 7.512592 5.092842 5.023826 5.776290 5.330410 4.325095 5.067337 5.150734 2.807905 2.386754 2.390734 6.095518 1.388263 1.389080 4.728966 0.000000 5.732934 7.669383 2.365357 2.385924 1.364203 1.364297 2.344093 6.742372 6.855034 8.395321 4.471768 5.931096 3.728378 4.735730 5.304230 5.080914 1.539310 6.073935 5.877838 7.714414 6.315046 0.000000 6.628022 7.217128 6.975718 7.054607 8.029117 9.027907 5.534817 2.096453 1.322492 1.360642 4.266939 3.499396 4.337216 4.467057 5.559932 4.049563 6.698530 6.207099 4.868735 2.101594 5.889759 7.868136 0.000000 2.613474 6.530590 3.946781 2.483960 4.144426 5.042781 2.692256 3.393318 4.178147 5.426226 1.090389 2.110448 2.114928 2.133463 2.666058 3.390048 3.075459 4.044366 4.559200 4.335340 4.798068 4.253766 5.277164 0.000000 3.143842 6.667330 5.949643 4.807978 6.392583 7.404754 4.605234 2.057233 3.306382 3.909945 2.168224 1.089728 3.465302 2.794284 3.174369 3.804292 5.291742 4.347441 4.828677 2.640774 5.035949 6.542538 4.134215 2.384403 0.000000 4.400432 7.841711 4.916728 4.306782 6.329943 6.885008 4.075531 2.073729 2.661962 4.207554 2.180914 1.091126 2.703688 3.474148 4.328178 4.297872 4.645966 5.611054 5.582446 3.275897 6.121213 6.103750 3.851556 2.474825 1.767159 0.000000 5.236093 6.821168 3.477508 3.811533 4.737900 5.461168 2.033477 2.923400 2.593221 4.378621 2.200324 2.855887 1.085805 2.878165 4.257160 2.821950 3.162034 5.247801 4.144651 3.994656 5.178593 4.334367 3.603275 3.053702 3.879542 3.081252 0.000000 5.016235 7.919414 2.533377 2.708206 4.614649 4.800382 2.100899 3.509998 3.446973 5.457834 2.164240 2.758176 1.090508 3.488106 4.629639 4.051142 2.505456 5.878071 5.423523 4.799938 6.186631 4.011389 4.717058 2.421671 3.696891 2.475569 1.762318 0.000000 4.909435 4.856346 5.144739 4.991615 4.968708 6.406940 3.050037 3.058165 3.098511 3.696896 2.748005 3.440055 2.688750 2.151803 3.371702 1.082661 4.377667 3.861683 2.125429 3.429434 3.362720 5.090472 3.454470 3.736732 4.129398 4.213882 2.150593 3.705511 0.000000 2.809626 2.866619 7.830790 6.246771 5.671857 7.685319 5.840019 5.777230 6.843297 6.485785 4.708340 5.381390 5.889868 3.426514 2.154703 3.860772 6.520633 1.081493 3.404196 5.542033 2.155526 6.734318 7.162153 4.730371 4.974611 6.376611 6.269458 6.762761 4.943170 0.000000 5.621154 2.878585 7.166210 6.759204 5.873801 7.762250 4.956570 4.883616 5.136947 4.708258 4.696907 5.373291 4.985055 3.422189 3.853701 2.152476 6.179129 3.402917 1.082282 4.616207 2.153982 6.423974 4.998067 5.503075 5.710209 6.334892 4.577333 6.055918 2.448355 4.300022 0.000000 4.507499 5.710183 7.703257 6.837610 7.753195 9.147302 5.926425 2.131784 3.235853 2.154850 3.752544 2.848385 4.846327 3.465760 3.779185 3.664486 6.972635 4.274582 4.164084 1.078885 4.435978 8.049711 3.159593 4.436728 2.542316 3.703767 4.728350 5.396279 3.962649 4.930335 4.758091 0.000000 6.535898 7.792379 2.682227 3.333562 2.014557 2.013835 2.631580 7.058328 6.996966 8.526993 5.002574 6.439196 4.054921 5.163397 5.864131 5.223259 2.189336 6.517171 5.938594 7.998689 6.532651 1.090185 7.916746 4.989379 7.149778 6.634052 4.410092 4.402930 5.074136 7.248741 6.310836 8.424424 0.000000 7.654847 7.877799 7.422326 7.768811 8.659176 9.569655 6.109875 3.137419 2.102971 2.154143 5.161299 4.487192 4.991585 5.365582 6.515659 4.783297 7.275264 7.103458 5.521590 3.144009 6.649245 8.402451 1.079513 6.188420 5.184350 4.726901 4.116207 5.317713 4.033127 8.084196 5.467944 4.173513 8.330378 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2399606 0.1587060 0.1200430 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= 1012 RedAO= T EigKep= 1.32D-06 NBF= 1012 NBsUse= 1008 1.00D-06 EigRej= 9.53D-07 NBFU= 1008 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= 1123 1123 1123 1123 1123 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68544780532 -2061.76610869247 -0.080660887158 -2061.76599620854 0.000112483929 -2061.76686358695 -0.000867378403 -2061.76692191315 -0.000058326204 -2061.76692516504 -0.000003251885 -2061.76692590496 -0.000000739921 -2061.76692595385 -0.000000048894 -2061.76692596083 -0.000000006976 -2061.76692596119 -0.000000000358 -2061.76692596154 -0.000000000353 -2061.76692596130 0.000000000240 -2061.76692596 12 2.054997211141e+03 -9.567570622016e+03 3.100136134693e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5305726310 LenY= 5304402660 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. PT35931.500S Sun Sep 12 21:08:12 2021 GINC-DEPAZ16 PAULAPLA 12-Sep-2021 0 Single Point tetraconazoleCONF161 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.766926 RMSD=4.305e-09 Dipole=-0.0009362,-0.7274489,-0.032771 Quadrupole=-11.8507495,-0.6521718,12.5029212,-4.0768477,11.3476334,5.4702644 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.7436924985 0.9745257655 -2.8247766593 0 -3.4043641296 3.5008024554 1.1375123596 0 4.1379966448 -1.1771856188 0.4045860575 0 3.1352960404 -0.1837672911 -1.2590067174 0 3.0670029205 2.1938499335 0.1719075542 0 5.07800012 1.3289838754 -0.0706363003 0 2.0787302483 -0.3223970801 0.7335878096 0 -1.5836710952 -2.7340816745 -0.060876174 0 -1.161429717 -3.4551620154 1.0122385848 0 -3.3706902033 -3.020012929 1.1741227359 0 0.2010117239 -1.0633309901 -0.6588407464 0 -0.6590810905 -2.2752696952 -1.0894320098 0 1.2602726772 -1.4776947803 0.3629520148 0 -0.6690427586 0.0957307233 -0.2081454204 0 -1.1552684377 1.0541843801 -1.1062066049 0 -1.0810743212 0.2227323351 1.1241751059 0 3.2493233034 -0.1623984121 0.1121696346 0 -1.9861120602 2.1001952165 -0.7144476199 0 -1.913940218 1.2502795333 1.5521527576 0 -2.8992059507 -2.4802982035 0.0586745773 0 -2.3536876034 2.1832353442 0.6216910856 0 3.8790439629 1.1687884153 0.5603522639 0 -2.2688630984 -3.6026020102 1.7199383518 0 0.7392906898 -0.7660400016 -1.5592978532 0 -1.2604880272 -2.0024414988 -1.9562551116 0 -0.0191028263 -3.114005313 -1.3678331488 0 0.842535006 -1.8345452042 1.2995012948 0 1.8946817713 -2.2640107392 -0.0474619088 0 -0.7510714256 -0.5024680446 1.8572086205 0 -2.3353870421 2.8266523833 -1.4354851102 0 -2.2141190891 1.3188994743 2.5897062586 0 -3.4537331719 -1.9143374123 -0.6735686126 0 4.0237900841 1.2006326806 1.6404161667 0 -2.281961616 -4.1482767213 2.6512894859