Gaussian 16 GINC-CIBELES2-301 PAULAPLA Optimization triflumizole_E CONF177 gas EM64L-G16RevC.01 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2941187/Gau-3507.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2941187/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF177/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 triflumizole_E CONF177 gas 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 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.726 1.3349 1.3318 1.3444 1.3959 1.4099 1.3896 1.3814 1.3753 1.2614 1.3872 1.2907 1.3734 1.5096 1.1007 1.0961 1.5141 1.0998 1.1003 1.3996 1.393 1.5221 1.0927 1.0927 1.3874 1.5002 1.3827 1.0819 1.3839 1.0804 1.3543 1.0749 1.0884 1.0911 1.0892 1.0772 1.3848 1.0813 1.078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.1526 125.5424 128.1929 106.2629 122.7065 105.6983 117.6445 116.4165 125.9293 108.0517 112.0765 111.702 109.2928 108.9663 106.6999 109.2091 110.3443 110.1472 110.1825 110.0476 106.8898 121.225 119.9348 118.7264 113.5311 107.3396 109.3107 109.9621 110.1718 106.2334 120.2945 119.3889 120.3103 121.0025 118.9439 120.0491 119.9313 120.6525 119.4161 105.3046 121.7069 132.9827 111.5514 111.2663 110.8783 107.8462 107.6243 107.4902 111.8579 122.8348 125.2934 107.2877 106.7428 112.0424 107.1057 112.2146 111.1365 119.5865 120.155 120.2585 119.5997 119.9418 120.4585 110.8757 121.3732 127.7507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 177.6995 -61.8243 57.8564 -179.5625 59.1824 -58.5986 -2.4651 176.4707 178.0805 -2.9837 -179.3532 -0.1257 0.2 179.4275 179.2813 -2.0098 -0.2562 178.4527 -178.1157 3.0613 -100.9692 82.9594 0.1967 -178.4742 -0.0624 -179.8375 66.3581 -55.8442 -172.0909 -114.8061 122.9916 6.7449 60.9419 -177.3191 -62.502 -177.7048 -55.9658 58.8513 -60.0827 61.6563 176.4734 -176.271 4.6442 -0.1532 -179.238 176.198 -3.0266 0.0288 -179.1958 -63.2926 57.191 176.7699 176.4416 -63.0748 56.5041 59.6792 -179.8372 -60.2583 0.2345 -179.6719 179.3108 -0.5956 179.1337 -60.0918 59.8103 0.049 120.8236 -119.2744 0.0145 -179.9931 179.2305 -0.7771 179.846 -0.1906 -0.2464 179.7169 -0.0909 179.6662 -179.1925 0.5646 -179.9705 0.0663 0.0371 -179.9261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 627 A 604 A 965 627 2134.9210307777 38 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= 604 RedAO= T EigKep= 1.47D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.72D-07 NBFU= 602 Berny optimization. local minimum Step number 12 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00324 0.00525 0.00758 0.00784 0.00959 0.01653 0.01704 0.01721 0.01881 0.01987 0.02136 0.02222 0.02246 0.02276 0.02281 0.02294 0.02298 0.02306 0.02307 0.02432 0.02524 0.02979 0.03636 0.04035 0.04927 0.05283 0.05394 0.05605 0.05621 0.05683 0.06804 0.07534 0.08484 0.10627 0.11255 0.11312 0.12178 0.12289 0.13710 0.13998 0.15571 0.15941 0.15987 0.15998 0.16000 0.16000 0.16009 0.16022 0.16058 0.21187 0.21923 0.22107 0.22284 0.22672 0.23266 0.23691 0.24374 0.24775 0.24906 0.24941 0.24998 0.25003 0.25008 0.25164 0.26124 0.26942 0.28942 0.30204 0.30301 0.30480 0.31790 0.33085 0.33386 0.33644 0.33695 0.33897 0.34312 0.34525 0.34603 0.34723 0.34956 0.35486 0.35780 0.35843 0.36038 0.36265 0.36547 0.36705 0.40060 0.43381 0.44090 0.44438 0.45462 0.46203 0.47106 0.47562 0.47913 0.48212 0.48609 0.50686 0.51557 0.53978 0.56353 0.57700 0.59446 0.66954 0.83506 -4.02811643e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.31855 2.55107 2.54899 2.57909 2.67231 2.70209 2.64667 2.63507 2.62589 2.40022 2.64371 2.45948 2.62390 2.86594 2.07886 2.06882 2.87260 2.07869 2.08027 2.65979 2.64671 2.89328 2.07040 2.06895 2.63483 2.84636 2.62515 2.04662 2.62420 2.04258 2.57165 2.03159 2.06316 2.06910 2.06490 2.03493 2.63006 2.04572 2.03814 1.97490 2.19881 2.23141 1.85293 2.13900 1.84403 2.06035 2.02820 2.19442 1.88909 1.94530 1.94075 1.90988 1.89764 1.88062 1.89221 1.91183 1.90976 1.93725 1.93015 1.88257 2.12271 2.09045 2.06728 1.97187 1.88107 1.89420 1.92536 1.92332 1.86432 2.10564 2.08841 2.08885 2.11312 2.07015 2.09991 2.08748 2.09664 2.09906 1.84057 2.11236 2.33010 1.93182 1.93663 1.93800 1.88509 1.88813 1.88222 1.95123 2.12771 2.20337 1.86853 1.85810 1.96103 1.85972 1.96585 1.94384 2.08589 2.10184 2.09545 2.08583 2.09042 2.10694 1.93599 2.11508 2.23211 3.09381 -1.08827 1.01052 -3.08736 1.07947 -0.98091 -0.08531 3.03514 3.04664 -0.11609 3.13935 -0.01832 0.00569 3.13120 -3.13710 -0.03767 -0.00364 3.09580 -3.12041 0.04454 -1.69308 1.52943 0.00001 -3.09721 0.00382 -3.13316 1.18603 -0.93705 -2.98690 -1.97855 2.18156 0.13171 1.09433 -3.05711 -1.04413 -3.08825 -0.95650 1.05648 -0.99943 1.13231 -3.13789 -3.06832 0.09921 -0.00660 -3.12226 3.07101 -0.06878 0.00777 -3.13202 -1.05017 1.04249 3.13563 3.12630 -1.06422 1.02892 1.07195 -3.11858 -1.02544 0.00395 -3.13318 3.11961 -0.01753 3.11654 -1.05463 1.03364 0.00063 2.11265 -2.08227 -0.00625 3.13636 3.13351 -0.00707 3.14133 -0.00232 -0.00473 3.13481 -0.00597 3.13062 -3.12857 0.00803 -3.14021 0.00344 0.00037 -3.13916 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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-0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00022 -0.00020 -0.00023 -0.00031 -0.00031 -0.00031 0.00002 0.00004 -0.00007 -0.00005 0.00001 -0.00005 0.00008 0.00002 0.00001 0.00008 -0.00007 -0.00000 0.00002 -0.00000 0.00022 0.00020 0.00002 -0.00005 0.00003 -0.00000 0.00007 0.00006 0.00006 0.00009 0.00008 0.00008 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00000 0.00001 0.00005 0.00006 0.00005 0.00004 0.00005 0.00005 0.00006 0.00007 0.00007 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 -0.00003 -0.00000 0.00004 -0.00000 -0.00001 0.00001 0.00000 3.31856 2.55104 2.54897 2.57908 2.67234 2.70212 2.64666 2.63508 2.62590 2.40023 2.64371 2.45946 2.62391 2.86593 2.07886 2.06882 2.87258 2.07869 2.08027 2.65978 2.64671 2.89328 2.07040 2.06895 2.63485 2.84636 2.62516 2.04662 2.62419 2.04258 2.57164 2.03159 2.06316 2.06909 2.06490 2.03493 2.63006 2.04572 2.03814 1.97489 2.19880 2.23143 1.85292 2.13902 1.84405 2.06035 2.02821 2.19441 1.88911 1.94530 1.94073 1.90989 1.89765 1.88061 1.89221 1.91183 1.90974 1.93726 1.93016 1.88258 2.12271 2.09044 2.06729 1.97188 1.88108 1.89421 1.92536 1.92331 1.86431 2.10562 2.08843 2.08885 2.11313 2.07015 2.09991 2.08748 2.09664 2.09905 1.84057 2.11237 2.33010 1.93183 1.93663 1.93800 1.88509 1.88812 1.88221 1.95123 2.12772 2.20337 1.86854 1.85811 1.96101 1.85973 1.96583 1.94383 2.08588 2.10184 2.09546 2.08582 2.09041 2.10695 1.93598 2.11507 2.23212 3.09358 -1.08847 1.01029 -3.08767 1.07915 -0.98122 -0.08529 3.03518 3.04656 -0.11615 3.13936 -0.01838 0.00577 3.13122 -3.13709 -0.03759 -0.00370 3.09580 -3.12039 0.04454 -1.69286 1.52963 0.00003 -3.09726 0.00386 -3.13316 1.18609 -0.93699 -2.98684 -1.97846 2.18164 0.13179 1.09434 -3.05710 -1.04413 -3.08824 -0.95649 1.05648 -0.99941 1.13234 -3.13787 -3.06833 0.09918 -0.00659 -3.12227 3.07102 -0.06875 0.00776 -3.13201 -1.05012 1.04255 3.13568 3.12634 -1.06417 1.02896 1.07201 -3.11850 -1.02537 0.00395 -3.13318 3.11962 -0.01751 3.11655 -1.05462 1.03365 0.00063 2.11264 -2.08227 -0.00624 3.13635 3.13350 -0.00709 3.14132 -0.00232 -0.00474 3.13481 -0.00605 3.13059 -3.12857 0.00806 -3.14021 0.00343 0.00038 -3.13916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001460 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.277149e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7561 1.35 1.3489 1.3648 1.4141 1.4299 1.4006 1.3944 1.3896 1.2701 1.399 1.3015 1.3885 1.5166 1.1001 1.0948 1.5201 1.1 1.1008 1.4075 1.4006 1.5311 1.0956 1.0948 1.3943 1.5062 1.3892 1.083 1.3887 1.0809 1.3609 1.0751 1.0918 1.0949 1.0927 1.0768 1.3918 1.0825 1.0785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.1534 125.9828 127.8503 106.1651 122.5558 105.6554 118.0492 116.2071 125.7312 108.2371 111.4577 111.1968 109.4278 108.7266 107.7517 108.4159 109.5396 109.4212 110.9964 110.5894 107.8633 121.6222 119.7739 118.4462 112.9799 107.7774 108.5297 110.3152 110.1979 106.8179 120.644 119.6573 119.6821 121.0731 118.6111 120.3157 119.6035 120.1288 120.2672 105.4569 121.0296 133.5051 110.685 110.9605 111.0391 108.0075 108.1819 107.8432 111.7974 121.9088 126.244 107.0588 106.4614 112.3586 106.5541 112.6347 111.3738 119.5128 120.4265 120.0607 119.5091 119.772 120.7188 110.924 121.1849 127.8905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 177.262 -62.3532 57.8988 -176.8929 61.8489 -56.2021 -4.888 173.9008 174.5594 -6.6517 179.8715 -1.0499 0.3258 179.4044 -179.7428 -2.1582 -0.2084 177.3762 -178.7864 2.5522 -97.0061 87.6298 0.0003 -177.4573 0.219 -179.5167 67.9543 -53.6891 -171.1367 -113.3624 124.9942 7.5465 62.7006 -175.1596 -59.824 -176.9435 -54.8036 60.5319 -57.2632 64.8766 -179.7878 -175.8016 5.6843 -0.378 -178.8921 175.9557 -3.9408 0.445 -179.4514 -60.1703 59.7303 179.6582 179.1241 -60.9754 58.9526 61.4181 -178.6813 -58.7534 0.2266 -179.518 178.7403 -1.0042 178.5646 -60.4258 59.2232 0.0361 121.0457 -119.3053 -0.3579 179.7 179.5368 -0.4053 179.9847 -0.1329 -0.2711 179.6113 -0.3422 179.3712 -179.2536 0.4598 -179.9209 0.197 0.0214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0395372116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.154694 0.000000 6.053042 2.147637 0.000000 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AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2870655 0.1609796 0.1174393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.183979 0.000000 6.109304 2.170298 0.000000 6.078706 2.174684 2.175118 0.000000 7.282834 6.415858 5.814422 4.585373 0.000000 8.118391 5.770992 4.295869 3.910062 2.959767 0.000000 5.950478 4.227905 2.917332 2.970689 3.355596 2.290811 0.000000 10.334968 7.693002 6.142033 5.729444 4.269955 2.228876 4.501607 0.000000 6.763743 4.818160 3.665181 3.054853 2.375316 1.400557 1.270143 3.580677 0.000000 6.666751 5.065247 4.524306 3.173736 1.414128 2.477427 2.482567 4.221785 1.516588 0.000000 7.576604 7.081418 6.847342 5.312625 1.429886 4.301453 4.615682 5.364539 3.686953 2.373697 0.000000 4.553800 3.672274 2.991826 2.968304 3.789405 3.608785 1.398989 5.836410 2.341543 2.909588 4.784983 0.000000 8.463611 8.502854 8.146519 6.762429 2.393458 5.171243 5.650412 5.899164 4.756394 3.687488 1.520113 5.861721 0.000000 4.021030 2.374474 2.377390 2.372718 4.765955 4.525660 2.450114 6.717184 3.294013 3.645291 5.571926 1.407499 6.812343 0.000000 4.020174 4.785991 4.306934 4.271678 3.958262 4.434332 2.421730 6.586396 3.198986 3.525471 4.807572 1.400578 5.619325 2.412608 0.000000 2.722985 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4.658571 2.149787 3.387880 6.027528 4.672118 3.324637 5.505008 4.387096 6.057181 5.633459 0.000000 2.860965 2.345202 3.686874 3.681030 6.533921 6.642826 4.596547 8.807266 5.389432 5.452866 7.040844 3.413119 8.292787 2.150649 3.866384 1.080885 7.190782 8.215075 7.790147 2.708679 3.395572 2.147045 8.480714 5.860142 4.562035 7.425097 6.378230 8.855318 8.984001 4.949374 0.000000 8.310097 5.782803 3.771210 4.510612 4.877628 2.155385 2.600420 3.325067 2.779649 4.261924 6.281896 3.898426 7.098242 4.688087 4.773947 6.005788 1.075069 7.205983 3.247014 4.533869 6.069872 6.585599 2.240990 4.604390 4.862351 6.586144 6.715459 8.125641 6.921867 4.660248 6.740773 0.000000 7.662626 8.355233 7.715224 6.856302 2.640615 4.865661 4.905012 5.912084 4.373594 3.879004 2.807254 5.059612 2.171867 6.267580 4.456401 6.855129 5.881174 1.091776 4.946860 7.210884 5.244991 6.406055 6.416332 4.714773 4.131817 3.825328 3.136078 3.078012 2.522014 3.677759 7.853440 6.323653 0.000000 7.178617 8.510609 8.316586 7.190115 3.352012 6.077421 5.772919 7.296884 5.305793 4.421565 2.809389 5.554556 2.177694 6.517059 4.823555 6.809626 7.236833 1.094919 6.190838 7.552339 5.207413 6.217225 7.870509 5.170442 4.308264 3.803310 2.601368 2.527060 3.081443 4.305173 7.711977 7.634821 1.769159 0.000000 8.820232 9.848576 9.374063 8.319492 3.929191 6.410955 6.623589 7.141363 5.997143 5.267384 3.491049 6.715142 2.177002 7.835090 6.053435 8.304441 7.469107 1.092697 6.237137 8.773771 6.644344 7.764077 7.838912 5.926796 5.480826 4.329220 3.787372 2.514366 2.510964 5.321810 9.254391 8.003073 1.769312 1.768058 0.000000 9.268759 7.090357 6.042965 4.971751 2.491741 2.161550 4.066435 2.123839 2.824902 2.667393 3.343100 5.108914 4.018659 5.969251 5.734512 7.178353 3.253229 4.907148 1.076838 5.910403 6.979913 7.611879 3.195480 2.435037 3.752756 3.170593 4.257149 4.829094 3.542410 5.456340 7.933562 4.226078 4.532806 5.608860 5.627983 0.000000 2.866844 6.016445 6.042428 5.998113 5.493631 6.531607 4.569924 8.628469 5.286707 5.311779 5.957603 3.409855 6.514145 3.870972 2.150559 3.395245 7.179539 5.677671 7.578256 5.376958 1.082549 2.149035 8.411791 6.293684 4.582953 6.871784 5.319212 7.154778 7.280109 2.484091 4.286475 6.845595 5.213352 5.037627 6.457283 7.619044 0.000000 10.934307 8.077464 6.148709 6.468038 5.946617 3.248689 5.012331 2.154549 4.577548 5.696860 7.215745 6.406197 7.763060 7.229971 7.209047 8.597188 2.194995 8.135247 3.164833 6.884243 8.575545 9.184948 1.078537 5.706118 6.620187 7.274498 7.975226 8.733527 7.206070 6.891628 9.308516 2.764272 7.336864 8.854707 8.730766 4.177905 9.277615 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2842678 0.1591562 0.1173558 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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2118.0246083108 38 38 38 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 -0.0393242802 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2120.7814342411 38 38 38 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 -0.0395554457 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2120.8165556685 38 38 38 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 -0.0395431195 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2121.3494677524 38 38 38 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 -0.0395766886 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2122.1616302823 38 38 38 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 -0.0396128320 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2122.6705752559 38 38 38 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 -0.0396316525 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2122.9423845403 38 38 38 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 -0.0396426104 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2123.2103743986 38 38 38 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 -0.0396575849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2123.2186746746 38 38 38 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 -0.0396574564 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2123.2388568070 38 38 38 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 -0.0396578791 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2123.2372990327 38 38 38 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 -0.0396576976 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= 604 RedAO= T EigKep= 1.62D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.94D-07 NBFU= 602 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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.65993982943 -1579.83968198996 -0.179742160524 -1580.13446476979 -0.294782779836 -1580.16872553610 -0.034260766304 -1580.18750465363 -0.018779117534 -1580.18815590086 -0.000651247230 -1580.18825431704 -0.000098416176 -1580.18827028834 -0.000015971307 -1580.18827122011 -0.000000931762 -1580.18827142865 -0.000000208548 -1580.18827144306 -0.000000014407 -1580.18827144487 -0.000000001809 -1580.18827144497 -0.000000000103 -1580.18827144479 0.000000000184 -1580.18827144481 -0.000000000024 -1580.18827144495 -0.000000000137 -1580.18827144 16 1.575554216204e+03 -7.986157461224e+03 2.695533480009e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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. -3.24776083e-01 1.52918531e+00 2.83890442e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012894688 0.006079807 0.001942991 -0.011722786 -0.005983757 0.007398486 0.004119929 -0.010955312 -0.010696355 0.012549384 -0.000144593 0.010541786 0.004869747 0.001941530 -0.006970905 -0.003666221 0.001909088 0.001368002 -0.003542955 -0.004397225 -0.006950113 0.015203231 -0.002937105 0.000787920 0.001328605 0.002461415 0.004424697 -0.006697129 -0.007080617 0.004192366 0.000970378 0.006613413 0.008784016 0.000143939 0.000957567 0.000384604 0.002401954 0.001157316 0.001293093 -0.001687610 0.000502538 -0.000752759 0.002189776 0.003555647 -0.003520776 -0.004311941 -0.002939642 0.002956342 -0.005381955 -0.005690781 -0.008667531 -0.000500713 0.001997393 -0.002639567 0.003019257 0.009222074 0.013075752 -0.004549489 0.010794792 -0.003874532 0.000548662 0.005116449 -0.002452844 0.005448716 -0.002714120 -0.000637902 0.002963941 -0.008447681 -0.008892549 0.001444311 -0.000058309 0.000293894 -0.000136675 0.000458052 -0.000920344 0.000540178 -0.001750412 0.000169595 -0.001705469 -0.000167579 -0.000899203 0.000076581 0.001385361 0.001767821 0.000978918 -0.001593300 -0.000630232 0.001134624 0.000103294 -0.000112154 0.000406477 -0.001388304 0.000560750 -0.000386619 0.000505160 0.000492724 -0.000282753 -0.002364076 -0.001200124 -0.002512312 0.000655623 0.000779030 0.001620634 0.002004522 -0.000483220 -0.001576059 0.000708976 -0.000299153 -0.000618510 0.000943239 -0.000222574 0.000214641 -0.000460442 -0.000391033 0.015203231 0.004734953 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.19167022510 -1580.19167117670 -0.000000951600 -1580.19167118298 -0.000000006283 -1580.19167118539 -0.000000002412 -1580.19167118566 -0.000000000261 -1580.19167118592 -0.000000000263 -1580.19167118593 -0.000000000011 -1580.19167118578 0.000000000146 -1580.19167119 8 1.574900954072e+03 -7.962328944020e+03 2.684038677427e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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) PT86315.600S Fri Dec 10 09:44:01 2021 -3.89741883e-01 1.48673592e+00 2.53930257e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.1916712 5.763E-9 4.908E-6 -11.7914424,4.2955669,7.4958755,5.517643,3.9352267,3.1873762 C01 [X(C15H15Cl1F3N3O1)] -0.3135371 1.4623024 0.4360381 0.000000704 -0.000000214 0.000000114 0.000008574 0.000007108 -0.000007981 -0.000003327 0.000010971 0.000005826 -0.000003981 0.000003459 -0.000006007 -0.000001541 -0.000000170 -0.000004573 -0.000005197 0.000004864 0.000007627 -0.000004048 0.000000954 0.000003509 -0.000005025 0.000007721 0.000003676 0.000007870 -0.000007966 -0.000000989 -0.000001243 -0.000004111 -0.000006088 0.000006801 0.000010816 0.000005422 -0.000006139 -0.000001176 -0.000002005 -0.000007443 -0.000005094 -0.000001362 0.000006712 -0.000000260 -0.000002198 0.000000878 0.000003957 -0.000000497 0.000001153 0.000004292 -0.000002550 -0.000002713 0.000003898 -0.000006107 -0.000000508 -0.000002316 0.000005957 0.000010348 -0.000002479 -0.000004125 0.000001084 -0.000029178 0.000011639 0.000000887 0.000004105 -0.000003495 -0.000008148 -0.000001392 0.000004391 0.000000938 -0.000008925 -0.000001195 0.000000196 -0.000001078 0.000002331 -0.000000157 0.000000887 0.000002953 -0.000002035 -0.000000503 0.000000620 -0.000000793 -0.000000416 -0.000001524 0.000001739 0.000000576 0.000000972 0.000001811 0.000000977 0.000000517 0.000000045 -0.000000590 -0.000000658 -0.000000997 0.000000419 0.000000799 0.000000825 -0.000001279 -0.000000790 -0.000000130 0.000000360 -0.000002134 0.000000629 0.000001690 -0.000000196 0.000000637 0.000000691 -0.000002533 0.000000916 -0.000001034 0.000000578 0.000000295 0.000000111 0.000000371 0.000000383 0.000000323 -0.000000294 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-301 PAULAPLA Optimization triflumizole_E CONF177 gas EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF177 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF177/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7561 1.35 1.3489 1.3648 1.4141 1.4299 1.4006 1.3944 1.3896 1.2701 1.399 1.3015 1.3885 1.5166 1.1001 1.0948 1.5201 1.1 1.1008 1.4075 1.4006 1.5311 1.0956 1.0948 1.3943 1.5062 1.3892 1.083 1.3887 1.0809 1.3609 1.0751 1.0918 1.0949 1.0927 1.0768 1.3918 1.0825 1.0785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.1534 125.9828 127.8503 106.1651 122.5558 105.6554 118.0492 116.2071 125.7312 108.2371 111.4577 111.1968 109.4278 108.7266 107.7517 108.4159 109.5396 109.4212 110.9964 110.5894 107.8633 121.6222 119.7739 118.4462 112.9799 107.7774 108.5297 110.3152 110.1979 106.8179 120.644 119.6573 119.6821 121.0731 118.6111 120.3157 119.6035 120.1288 120.2672 105.4569 121.0296 133.5051 110.685 110.9605 111.0391 108.0075 108.1819 107.8432 111.7974 121.9088 126.244 107.0588 106.4614 112.3586 106.5541 112.6347 111.3738 119.5128 120.4265 120.0607 119.5091 119.772 120.7188 110.924 121.1849 127.8905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 177.262 -62.3532 57.8988 -176.8929 61.8489 -56.2021 -4.888 173.9008 174.5594 -6.6517 179.8715 -1.0499 0.3258 179.4044 -179.7428 -2.1582 -0.2084 177.3762 -178.7864 2.5522 -97.0061 87.6298 0.0003 -177.4573 0.219 -179.5167 67.9543 -53.6891 -171.1367 -113.3624 124.9942 7.5465 62.7006 -175.1596 -59.824 -176.9435 -54.8036 60.5319 -57.2632 64.8766 -179.7878 -175.8016 5.6843 -0.378 -178.8921 175.9557 -3.9408 0.445 -179.4514 -60.1703 59.7303 179.6582 179.1241 -60.9754 58.9526 61.4181 -178.6813 -58.7534 0.2266 -179.518 178.7403 -1.0042 178.5646 -60.4258 59.2232 0.0361 121.0457 -119.3053 -0.3579 179.7 179.5368 -0.4053 179.9847 -0.1329 -0.2711 179.6113 -0.3422 179.3712 -179.2536 0.4598 -179.9209 0.197 0.0214 -179.8607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00127 0.00233 0.00305 0.00336 0.00421 0.00485 0.00511 0.00683 0.00771 0.01175 0.01583 0.01675 0.01792 0.01991 0.02037 0.02264 0.02573 0.02600 0.02689 0.02723 0.02926 0.03119 0.03523 0.03848 0.04536 0.04561 0.04614 0.04884 0.05124 0.05827 0.05972 0.06257 0.07199 0.07436 0.09811 0.09812 0.10516 0.10653 0.10863 0.11294 0.11782 0.11856 0.11906 0.12217 0.12286 0.12898 0.13079 0.13560 0.14228 0.15907 0.16106 0.16690 0.18315 0.18366 0.19045 0.19351 0.20121 0.20373 0.21306 0.22011 0.22345 0.23252 0.23570 0.23695 0.23830 0.24175 0.24732 0.25465 0.27194 0.28670 0.28824 0.30370 0.30972 0.31119 0.31230 0.31903 0.32091 0.32597 0.32928 0.33011 0.33410 0.33576 0.33702 0.34326 0.35212 0.35482 0.35866 0.36077 0.36501 0.36832 0.37008 0.37781 0.38402 0.38772 0.39161 0.39647 0.40995 0.42596 0.44380 0.45535 0.46432 0.46511 0.47487 0.48523 0.50568 0.51152 0.58761 0.76068 Angle between quadratic step and forces= 76.96 degrees. 1 2 0.00076520 0.00000027 0.00000016 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.31855 2.55107 2.54899 2.57909 2.67231 2.70209 2.64667 2.63507 2.62589 2.40022 2.64371 2.45948 2.62390 2.86594 2.07886 2.06882 2.87260 2.07869 2.08027 2.65979 2.64671 2.89328 2.07040 2.06895 2.63483 2.84636 2.62515 2.04662 2.62420 2.04258 2.57165 2.03159 2.06316 2.06910 2.06490 2.03493 2.63006 2.04572 2.03814 1.97490 2.19881 2.23141 1.85293 2.13900 1.84403 2.06035 2.02820 2.19442 1.88909 1.94530 1.94075 1.90988 1.89764 1.88062 1.89221 1.91183 1.90976 1.93725 1.93015 1.88257 2.12271 2.09045 2.06728 1.97187 1.88107 1.89420 1.92536 1.92332 1.86432 2.10564 2.08841 2.08885 2.11312 2.07015 2.09991 2.08748 2.09664 2.09906 1.84057 2.11236 2.33010 1.93182 1.93663 1.93800 1.88509 1.88813 1.88222 1.95123 2.12771 2.20337 1.86853 1.85810 1.96103 1.85972 1.96585 1.94384 2.08589 2.10184 2.09545 2.08583 2.09042 2.10694 1.93599 2.11508 2.23211 3.09381 -1.08827 1.01052 -3.08736 1.07947 -0.98091 -0.08531 3.03514 3.04664 -0.11609 3.13935 -0.01832 0.00569 3.13120 -3.13710 -0.03767 -0.00364 3.09580 -3.12041 0.04454 -1.69308 1.52943 0.00001 -3.09721 0.00382 -3.13316 1.18603 -0.93705 -2.98690 -1.97855 2.18156 0.13171 1.09433 -3.05711 -1.04413 -3.08825 -0.95650 1.05648 -0.99943 1.13231 -3.13789 -3.06832 0.09921 -0.00660 -3.12226 3.07101 -0.06878 0.00777 -3.13202 -1.05017 1.04249 3.13563 3.12630 -1.06422 1.02892 1.07195 -3.11858 -1.02544 0.00395 -3.13318 3.11961 -0.01753 3.11654 -1.05463 1.03364 0.00063 2.11265 -2.08227 -0.00625 3.13636 3.13351 -0.00707 3.14133 -0.00232 -0.00473 3.13481 -0.00597 3.13062 -3.12857 0.00803 -3.14021 0.00344 0.00037 -3.13916 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00005 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00000 0.00000 0.00001 -0.00003 -0.00000 -0.00000 -0.00003 0.00001 0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00031 -0.00029 -0.00034 -0.00051 -0.00052 -0.00051 0.00010 0.00012 0.00015 0.00017 0.00007 0.00003 0.00004 -0.00001 -0.00006 -0.00002 -0.00002 0.00002 -0.00004 -0.00007 0.00052 0.00051 -0.00000 -0.00005 0.00003 -0.00002 -0.00022 -0.00023 -0.00020 -0.00019 -0.00020 -0.00017 0.00008 0.00010 0.00007 0.00009 0.00010 0.00008 0.00011 0.00012 0.00010 -0.00003 -0.00008 -0.00002 -0.00007 0.00003 0.00005 0.00003 0.00004 0.00025 0.00027 0.00027 0.00022 0.00025 0.00025 0.00026 0.00028 0.00028 -0.00000 -0.00000 0.00005 0.00005 0.00007 0.00008 0.00006 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00004 0.00001 0.00002 0.00006 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00005 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00000 0.00000 0.00001 -0.00003 -0.00000 -0.00000 -0.00003 0.00001 0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00031 -0.00029 -0.00034 -0.00051 -0.00052 -0.00051 0.00010 0.00012 0.00015 0.00017 0.00007 0.00003 0.00004 -0.00001 -0.00006 -0.00002 -0.00002 0.00002 -0.00004 -0.00007 0.00052 0.00051 -0.00000 -0.00005 0.00003 -0.00002 -0.00022 -0.00023 -0.00020 -0.00019 -0.00020 -0.00017 0.00008 0.00010 0.00007 0.00009 0.00010 0.00008 0.00011 0.00012 0.00010 -0.00003 -0.00008 -0.00002 -0.00007 0.00003 0.00005 0.00003 0.00004 0.00025 0.00027 0.00027 0.00022 0.00025 0.00025 0.00026 0.00028 0.00028 -0.00000 -0.00000 0.00005 0.00005 0.00007 0.00008 0.00006 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00004 0.00001 0.00002 0.00006 -0.00001 -0.00002 -0.00000 -0.00001 3.31855 2.55102 2.54895 2.57908 2.67233 2.70213 2.64666 2.63509 2.62591 2.40023 2.64371 2.45946 2.62392 2.86594 2.07886 2.06882 2.87257 2.07869 2.08027 2.65978 2.64672 2.89327 2.07041 2.06896 2.63485 2.84640 2.62515 2.04662 2.62419 2.04258 2.57165 2.03158 2.06316 2.06910 2.06490 2.03493 2.63008 2.04572 2.03814 1.97489 2.19879 2.23144 1.85292 2.13905 1.84405 2.06035 2.02821 2.19441 1.88913 1.94530 1.94075 1.90988 1.89764 1.88059 1.89221 1.91183 1.90973 1.93726 1.93017 1.88257 2.12273 2.09042 2.06728 1.97189 1.88108 1.89420 1.92536 1.92331 1.86430 2.10561 2.08844 2.08885 2.11313 2.07014 2.09991 2.08750 2.09664 2.09904 1.84058 2.11238 2.33008 1.93183 1.93664 1.93800 1.88509 1.88810 1.88221 1.95123 2.12771 2.20338 1.86855 1.85812 1.96102 1.85973 1.96582 1.94382 2.08589 2.10184 2.09546 2.08584 2.09042 2.10693 1.93598 2.11507 2.23212 3.09350 -1.08856 1.01019 -3.08788 1.07894 -0.98142 -0.08521 3.03527 3.04678 -0.11592 3.13942 -0.01830 0.00572 3.13119 -3.13716 -0.03768 -0.00366 3.09582 -3.12045 0.04448 -1.69256 1.52994 0.00000 -3.09726 0.00385 -3.13317 1.18581 -0.93728 -2.98710 -1.97874 2.18136 0.13154 1.09441 -3.05701 -1.04405 -3.08816 -0.95640 1.05656 -0.99933 1.13243 -3.13779 -3.06834 0.09913 -0.00662 -3.12232 3.07104 -0.06873 0.00779 -3.13198 -1.04992 1.04276 3.13590 3.12653 -1.06397 1.02916 1.07221 -3.11830 -1.02516 0.00395 -3.13318 3.11965 -0.01748 3.11661 -1.05455 1.03370 0.00065 2.11267 -2.08225 -0.00625 3.13634 3.13349 -0.00710 3.14134 -0.00230 -0.00472 3.13483 -0.00601 3.13063 -3.12855 0.00809 -3.14022 0.00342 0.00037 -3.13917 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.003897 0.000765 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.996058e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2123.2372990327 38 38 38 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 -0.0396576976 0.000000 5.183979 0.000000 6.109304 2.170298 0.000000 6.078706 2.174684 2.175118 0.000000 7.282834 6.415858 5.814422 4.585373 0.000000 8.118391 5.770992 4.295869 3.910062 2.959767 0.000000 5.950478 4.227905 2.917332 2.970689 3.355596 2.290811 0.000000 10.334968 7.693002 6.142033 5.729444 4.269955 2.228876 4.501607 0.000000 6.763743 4.818160 3.665181 3.054853 2.375316 1.400557 1.270143 3.580677 0.000000 6.666751 5.065247 4.524306 3.173736 1.414128 2.477427 2.482567 4.221785 1.516588 0.000000 7.576604 7.081418 6.847342 5.312625 1.429886 4.301453 4.615682 5.364539 3.686953 2.373697 0.000000 4.553800 3.672274 2.991826 2.968304 3.789405 3.608785 1.398989 5.836410 2.341543 2.909588 4.784983 0.000000 8.463611 8.502854 8.146519 6.762429 2.393458 5.171243 5.650412 5.899164 4.756394 3.687488 1.520113 5.861721 0.000000 4.021030 2.374474 2.377390 2.372718 4.765955 4.525660 2.450114 6.717184 3.294013 3.645291 5.571926 1.407499 6.812343 0.000000 4.020174 4.785991 4.306934 4.271678 3.958262 4.434332 2.421730 6.586396 3.198986 3.525471 4.807572 1.400578 5.619325 2.412608 0.000000 2.722985 2.710449 3.456628 3.442046 5.669021 5.853742 3.720298 8.061317 4.557507 4.678842 6.260008 2.434265 7.442358 1.394291 2.785509 0.000000 8.753701 6.174549 4.328446 4.574767 4.291665 1.394419 2.818738 2.264846 2.490153 3.811518 5.665205 4.214620 6.434073 5.078007 5.070172 6.434757 0.000000 7.942778 8.764728 8.341957 7.244080 2.945495 5.569764 5.653239 6.527815 5.028285 4.230737 2.544038 5.703712 1.531057 6.784724 5.116824 7.277016 6.700630 0.000000 9.238480 6.833826 5.502373 4.796532 3.024982 1.389563 3.610307 1.301500 2.506149 2.938217 4.144439 4.839724 4.839687 5.728721 5.567239 7.026200 2.225800 5.508497 0.000000 5.226081 1.349967 1.348865 1.364795 5.272007 4.470109 2.891360 6.469026 3.506292 3.934641 6.100226 2.519483 7.472723 1.506229 3.795400 2.508522 4.896692 7.703072 5.597417 0.000000 2.729127 4.964316 4.985492 4.946534 5.004528 5.779455 3.698874 7.948205 4.485753 4.582686 5.586383 2.428958 6.363603 2.788436 1.389172 2.416600 6.424831 5.748382 6.890796 4.294460 0.000000 1.756102 4.098882 4.633359 4.603447 5.763531 6.372064 4.194638 8.593476 5.030938 5.066053 6.260690 2.797699 7.235901 2.405285 2.402432 1.388666 7.000900 6.811771 7.520673 3.783724 1.391768 0.000000 10.068768 7.330710 5.513392 5.604342 4.888009 2.192671 4.119010 1.388511 3.554457 4.623612 6.162610 5.517306 6.775557 6.375832 6.325529 7.743836 1.360856 7.183797 2.144104 6.095488 7.698355 8.313220 0.000000 7.372204 5.106622 4.683144 3.024365 2.085211 2.714108 3.202014 4.085043 2.149438 1.100083 2.680691 3.716507 4.077652 4.176251 4.517014 5.238423 4.032745 4.928689 2.846588 4.096583 5.511051 5.814967 4.652007 0.000000 5.682348 4.488466 4.349059 2.894014 2.077936 3.378111 2.613362 5.276985 2.136507 1.094772 2.640330 2.472439 4.016513 2.984704 3.001203 3.809311 4.606103 4.393279 4.009803 3.490534 3.819793 4.158041 5.563437 1.772878 0.000000 8.243794 7.190948 7.038483 5.301636 2.075255 4.493961 5.101973 5.291251 4.044253 2.652135 1.099996 5.373381 2.172327 6.000679 5.616761 6.749217 5.875677 3.498938 4.112510 6.285121 6.406573 6.927388 6.234032 2.485544 3.022293 0.000000 6.726649 6.685152 6.741654 5.152522 2.074412 4.882232 4.695008 6.234336 3.986629 2.607357 1.100831 4.538213 2.167839 5.168705 4.441847 5.642660 6.237402 2.784362 4.964872 5.828955 4.981991 5.553414 6.904793 3.011281 2.392779 1.778962 0.000000 8.932912 9.119517 8.957966 7.415803 3.326996 6.145359 6.598656 6.789550 5.698443 4.487312 2.127933 6.710119 1.095610 7.545780 6.450099 8.071538 7.442465 2.170083 5.739621 8.185010 7.053496 7.841588 7.746309 4.731778 4.697584 2.442325 2.502588 0.000000 9.327118 8.983435 8.413437 7.103656 2.623671 4.966036 5.865373 5.291084 4.855729 3.966861 2.137107 6.314524 1.094842 7.339004 6.185457 8.115220 6.147504 2.168022 4.387374 7.880680 7.083888 7.995139 6.279686 4.243594 4.545880 2.490156 3.060215 1.758738 0.000000 4.878798 5.753426 5.023161 4.987807 3.667135 4.255137 2.628196 6.250858 3.206460 3.594435 4.590373 2.141797 5.151800 3.390419 1.083024 3.868492 4.867919 4.472839 5.288528 4.658571 2.149787 3.387880 6.027528 4.672118 3.324637 5.505008 4.387096 6.057181 5.633459 0.000000 2.860965 2.345202 3.686874 3.681030 6.533921 6.642826 4.596547 8.807266 5.389432 5.452866 7.040844 3.413119 8.292787 2.150649 3.866384 1.080885 7.190782 8.215075 7.790147 2.708679 3.395572 2.147045 8.480714 5.860142 4.562035 7.425097 6.378230 8.855318 8.984001 4.949374 0.000000 8.310097 5.782803 3.771210 4.510612 4.877628 2.155385 2.600420 3.325067 2.779649 4.261924 6.281896 3.898426 7.098242 4.688087 4.773947 6.005788 1.075069 7.205983 3.247014 4.533869 6.069872 6.585599 2.240990 4.604390 4.862351 6.586144 6.715459 8.125641 6.921867 4.660248 6.740773 0.000000 7.662626 8.355233 7.715224 6.856302 2.640615 4.865661 4.905012 5.912084 4.373594 3.879004 2.807254 5.059612 2.171867 6.267580 4.456401 6.855129 5.881174 1.091776 4.946860 7.210884 5.244991 6.406055 6.416332 4.714773 4.131817 3.825328 3.136078 3.078012 2.522014 3.677759 7.853440 6.323653 0.000000 7.178617 8.510609 8.316586 7.190115 3.352012 6.077421 5.772919 7.296884 5.305793 4.421565 2.809389 5.554556 2.177694 6.517059 4.823555 6.809626 7.236833 1.094919 6.190838 7.552339 5.207413 6.217225 7.870509 5.170442 4.308264 3.803310 2.601368 2.527060 3.081443 4.305173 7.711977 7.634821 1.769159 0.000000 8.820232 9.848576 9.374063 8.319492 3.929191 6.410955 6.623589 7.141363 5.997143 5.267384 3.491049 6.715142 2.177002 7.835090 6.053435 8.304441 7.469107 1.092697 6.237137 8.773771 6.644344 7.764077 7.838912 5.926796 5.480826 4.329220 3.787372 2.514366 2.510964 5.321810 9.254391 8.003073 1.769312 1.768058 0.000000 9.268759 7.090357 6.042965 4.971751 2.491741 2.161550 4.066435 2.123839 2.824902 2.667393 3.343100 5.108914 4.018659 5.969251 5.734512 7.178353 3.253229 4.907148 1.076838 5.910403 6.979913 7.611879 3.195480 2.435037 3.752756 3.170593 4.257149 4.829094 3.542410 5.456340 7.933562 4.226078 4.532806 5.608860 5.627983 0.000000 2.866844 6.016445 6.042428 5.998113 5.493631 6.531607 4.569924 8.628469 5.286707 5.311779 5.957603 3.409855 6.514145 3.870972 2.150559 3.395245 7.179539 5.677671 7.578256 5.376958 1.082549 2.149035 8.411791 6.293684 4.582953 6.871784 5.319212 7.154778 7.280109 2.484091 4.286475 6.845595 5.213352 5.037627 6.457283 7.619044 0.000000 10.934307 8.077464 6.148709 6.468038 5.946617 3.248689 5.012331 2.154549 4.577548 5.696860 7.215745 6.406197 7.763060 7.229971 7.209047 8.597188 2.194995 8.135247 3.164833 6.884243 8.575545 9.184948 1.078537 5.706118 6.620187 7.274498 7.975226 8.733527 7.206070 6.891628 9.308516 2.764272 7.336864 8.854707 8.730766 4.177905 9.277615 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2842678 0.1591562 0.1173558 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= 604 RedAO= T EigKep= 1.62D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.94D-07 NBFU= 602 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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19167118599 -1580.19167119 1 1.574900953662e+03 -7.962328945767e+03 2.684038679583e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11766 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.04% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 3.01D+02 6.53D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 6.02D+01 1.72D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 7.14D-01 7.27D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 5.30D-03 5.88D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 1.61D-05 3.32D-04. 106 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 2.83D-08 1.11D-05. 46 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 3.98D-11 4.53D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 5.70D-14 2.86D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 7.78D-17 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 726 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.332 -31.873 207.827 -1.586 -1.433 163.161 404.145 -38.177 296.766 -4.478 -6.494 262.603 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT88190.700S Fri Dec 10 10:45:17 2021 -3.89742696e-01 1.48673527e+00 2.53930643e-01 2.95331637e+02 -3.18726168e+01 2.07826593e+02 -1.58603766e+00 -1.43281008e+00 1.63160625e+02 -1.5129 -0.8222 0.0009 0.0009 0.0015 2.1444 9.6444 21.5041 34.7709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5955 21.4958 34.7683 36.9454 45.6178 50.5239 52.2803 85.4775 105.0666 119.8386 136.8964 151.5273 168.9870 173.5167 194.4856 242.2251 265.0167 280.8155 300.3487 309.5244 335.7370 347.8421 359.8771 371.2482 437.8439 474.3482 479.3732 494.9945 515.5504 551.5117 589.9983 613.9809 617.3707 657.8989 659.9233 673.3382 691.3779 727.1060 759.8678 764.4117 781.1592 795.7857 820.4619 852.1571 862.3307 892.0400 892.0968 911.1942 911.4293 936.6161 970.3635 976.1313 998.9972 1023.4907 1062.2772 1064.8339 1077.3120 1089.6768 1117.2652 1122.2998 1125.4689 1132.8727 1139.1253 1142.2786 1172.3197 1176.3207 1236.6497 1253.2396 1268.3527 1279.7547 1294.6164 1302.8571 1311.9089 1322.6427 1325.7359 1342.4542 1377.4023 1392.0367 1415.8549 1432.0885 1442.3597 1451.8592 1481.6919 1496.7278 1503.9470 1509.1941 1511.4794 1514.2795 1525.7718 1564.2064 1596.8710 1637.9215 1737.0659 2960.1734 2981.5047 2992.4488 3023.2582 3027.9741 3048.1963 3059.4026 3087.6285 3106.4975 3187.6875 3203.1104 3218.8985 3244.0322 3271.3662 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-0.000000131 0.000000356 -0.000002139 0.000000626 0.000001691 -0.000000196 0.000000642 0.000000699 -0.000002536 0.000000919 -0.000001036 0.000000577 0.000000296 0.000000121 0.000000365 0.000000387 0.000000321 -0.000000295 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF177/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF177 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2123.2372990327 38 38 38 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 -0.0396576976 0.000000 5.183979 0.000000 6.109304 2.170298 0.000000 6.078706 2.174684 2.175118 0.000000 7.282834 6.415858 5.814422 4.585373 0.000000 8.118391 5.770992 4.295869 3.910062 2.959767 0.000000 5.950478 4.227905 2.917332 2.970689 3.355596 2.290811 0.000000 10.334968 7.693002 6.142033 5.729444 4.269955 2.228876 4.501607 0.000000 6.763743 4.818160 3.665181 3.054853 2.375316 1.400557 1.270143 3.580677 0.000000 6.666751 5.065247 4.524306 3.173736 1.414128 2.477427 2.482567 4.221785 1.516588 0.000000 7.576604 7.081418 6.847342 5.312625 1.429886 4.301453 4.615682 5.364539 3.686953 2.373697 0.000000 4.553800 3.672274 2.991826 2.968304 3.789405 3.608785 1.398989 5.836410 2.341543 2.909588 4.784983 0.000000 8.463611 8.502854 8.146519 6.762429 2.393458 5.171243 5.650412 5.899164 4.756394 3.687488 1.520113 5.861721 0.000000 4.021030 2.374474 2.377390 2.372718 4.765955 4.525660 2.450114 6.717184 3.294013 3.645291 5.571926 1.407499 6.812343 0.000000 4.020174 4.785991 4.306934 4.271678 3.958262 4.434332 2.421730 6.586396 3.198986 3.525471 4.807572 1.400578 5.619325 2.412608 0.000000 2.722985 2.710449 3.456628 3.442046 5.669021 5.853742 3.720298 8.061317 4.557507 4.678842 6.260008 2.434265 7.442358 1.394291 2.785509 0.000000 8.753701 6.174549 4.328446 4.574767 4.291665 1.394419 2.818738 2.264846 2.490153 3.811518 5.665205 4.214620 6.434073 5.078007 5.070172 6.434757 0.000000 7.942778 8.764728 8.341957 7.244080 2.945495 5.569764 5.653239 6.527815 5.028285 4.230737 2.544038 5.703712 1.531057 6.784724 5.116824 7.277016 6.700630 0.000000 9.238480 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4.085043 2.149438 1.100083 2.680691 3.716507 4.077652 4.176251 4.517014 5.238423 4.032745 4.928689 2.846588 4.096583 5.511051 5.814967 4.652007 0.000000 5.682348 4.488466 4.349059 2.894014 2.077936 3.378111 2.613362 5.276985 2.136507 1.094772 2.640330 2.472439 4.016513 2.984704 3.001203 3.809311 4.606103 4.393279 4.009803 3.490534 3.819793 4.158041 5.563437 1.772878 0.000000 8.243794 7.190948 7.038483 5.301636 2.075255 4.493961 5.101973 5.291251 4.044253 2.652135 1.099996 5.373381 2.172327 6.000679 5.616761 6.749217 5.875677 3.498938 4.112510 6.285121 6.406573 6.927388 6.234032 2.485544 3.022293 0.000000 6.726649 6.685152 6.741654 5.152522 2.074412 4.882232 4.695008 6.234336 3.986629 2.607357 1.100831 4.538213 2.167839 5.168705 4.441847 5.642660 6.237402 2.784362 4.964872 5.828955 4.981991 5.553414 6.904793 3.011281 2.392779 1.778962 0.000000 8.932912 9.119517 8.957966 7.415803 3.326996 6.145359 6.598656 6.789550 5.698443 4.487312 2.127933 6.710119 1.095610 7.545780 6.450099 8.071538 7.442465 2.170083 5.739621 8.185010 7.053496 7.841588 7.746309 4.731778 4.697584 2.442325 2.502588 0.000000 9.327118 8.983435 8.413437 7.103656 2.623671 4.966036 5.865373 5.291084 4.855729 3.966861 2.137107 6.314524 1.094842 7.339004 6.185457 8.115220 6.147504 2.168022 4.387374 7.880680 7.083888 7.995139 6.279686 4.243594 4.545880 2.490156 3.060215 1.758738 0.000000 4.878798 5.753426 5.023161 4.987807 3.667135 4.255137 2.628196 6.250858 3.206460 3.594435 4.590373 2.141797 5.151800 3.390419 1.083024 3.868492 4.867919 4.472839 5.288528 4.658571 2.149787 3.387880 6.027528 4.672118 3.324637 5.505008 4.387096 6.057181 5.633459 0.000000 2.860965 2.345202 3.686874 3.681030 6.533921 6.642826 4.596547 8.807266 5.389432 5.452866 7.040844 3.413119 8.292787 2.150649 3.866384 1.080885 7.190782 8.215075 7.790147 2.708679 3.395572 2.147045 8.480714 5.860142 4.562035 7.425097 6.378230 8.855318 8.984001 4.949374 0.000000 8.310097 5.782803 3.771210 4.510612 4.877628 2.155385 2.600420 3.325067 2.779649 4.261924 6.281896 3.898426 7.098242 4.688087 4.773947 6.005788 1.075069 7.205983 3.247014 4.533869 6.069872 6.585599 2.240990 4.604390 4.862351 6.586144 6.715459 8.125641 6.921867 4.660248 6.740773 0.000000 7.662626 8.355233 7.715224 6.856302 2.640615 4.865661 4.905012 5.912084 4.373594 3.879004 2.807254 5.059612 2.171867 6.267580 4.456401 6.855129 5.881174 1.091776 4.946860 7.210884 5.244991 6.406055 6.416332 4.714773 4.131817 3.825328 3.136078 3.078012 2.522014 3.677759 7.853440 6.323653 0.000000 7.178617 8.510609 8.316586 7.190115 3.352012 6.077421 5.772919 7.296884 5.305793 4.421565 2.809389 5.554556 2.177694 6.517059 4.823555 6.809626 7.236833 1.094919 6.190838 7.552339 5.207413 6.217225 7.870509 5.170442 4.308264 3.803310 2.601368 2.527060 3.081443 4.305173 7.711977 7.634821 1.769159 0.000000 8.820232 9.848576 9.374063 8.319492 3.929191 6.410955 6.623589 7.141363 5.997143 5.267384 3.491049 6.715142 2.177002 7.835090 6.053435 8.304441 7.469107 1.092697 6.237137 8.773771 6.644344 7.764077 7.838912 5.926796 5.480826 4.329220 3.787372 2.514366 2.510964 5.321810 9.254391 8.003073 1.769312 1.768058 0.000000 9.268759 7.090357 6.042965 4.971751 2.491741 2.161550 4.066435 2.123839 2.824902 2.667393 3.343100 5.108914 4.018659 5.969251 5.734512 7.178353 3.253229 4.907148 1.076838 5.910403 6.979913 7.611879 3.195480 2.435037 3.752756 3.170593 4.257149 4.829094 3.542410 5.456340 7.933562 4.226078 4.532806 5.608860 5.627983 0.000000 2.866844 6.016445 6.042428 5.998113 5.493631 6.531607 4.569924 8.628469 5.286707 5.311779 5.957603 3.409855 6.514145 3.870972 2.150559 3.395245 7.179539 5.677671 7.578256 5.376958 1.082549 2.149035 8.411791 6.293684 4.582953 6.871784 5.319212 7.154778 7.280109 2.484091 4.286475 6.845595 5.213352 5.037627 6.457283 7.619044 0.000000 10.934307 8.077464 6.148709 6.468038 5.946617 3.248689 5.012331 2.154549 4.577548 5.696860 7.215745 6.406197 7.763060 7.229971 7.209047 8.597188 2.194995 8.135247 3.164833 6.884243 8.575545 9.184948 1.078537 5.706118 6.620187 7.274498 7.975226 8.733527 7.206070 6.891628 9.308516 2.764272 7.336864 8.854707 8.730766 4.177905 9.277615 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2842678 0.1591562 0.1173558 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= 604 RedAO= T EigKep= 1.62D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.94D-07 NBFU= 602 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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19167118580 -1580.19167119 1 1.574900954254e+03 -7.962328945382e+03 2.684038678607e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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. PT638.200S Fri Dec 10 10:45:44 2021 GINC-CIBELES2-301 PAULAPLA 10-Dec-2021 0 Wavefunction triflumizole_E CONF177 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1916712 RMSD=4.542e-09 Dipole=-0.3135361,1.4623029,0.4360376 Quadrupole=-11.7914432,4.2955676,7.4958756,5.5176387,3.9352273,3.1873752 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.8951584995 1.9257707337 -0.0737321016 0 -2.5889543689 -2.4827125735 1.3824060757 0 -1.2194028972 -2.9513717192 -0.2346536866 0 -0.4901585279 -1.9372522897 1.5460486695 0 2.341627141 1.5577832971 0.6564619497 0 2.6239479748 -1.079344875 -0.6573391065 0 0.3982718843 -0.6389019212 -0.9738661562 0 4.7703629514 -1.6777610544 -0.7091911946 0 1.4413404017 -0.431057812 -0.2795521153 0 1.5228328975 0.4444394409 0.9561263446 0 2.4404103329 2.4898871509 1.7362753977 0 -0.8261419928 -0.0216656598 -0.6963770297 0 3.2756503742 3.6730397697 1.2744673991 0 -1.8273526198 -0.6707455524 0.0501662527 0 -1.1131717489 1.2333093765 -1.2479850977 0 -3.0720902787 -0.0722208062 0.2410710797 0 2.7526422925 -2.0187140656 -1.6798004186 0 2.6378738617 4.4371430649 0.1110578478 0 3.8934937664 -0.9215791842 -0.1148916379 0 -1.5397300021 -2.009949082 0.6766916461 0 -2.3516890336 1.8333788274 -1.0588018049 0 -3.3264234937 1.1743961912 -0.3153951979 0 4.0674664377 -2.3696005579 -1.6865632385 0 1.9305979584 -0.1412611226 1.7933030435 0 0.5110740401 0.7596926581 1.2308714075 0 2.9006358379 1.9980422952 2.6059140247 0 1.4315880407 2.8190031584 2.0291742263 0 3.4178691604 4.3377893971 2.1336786611 0 4.2675574508 3.3082512496 0.988584608 0 -0.3477845513 1.7311231505 -1.8304839755 0 -3.8322780197 -0.5747009055 0.8223985991 0 1.9010933305 -2.3280934921 -2.2585240864 0 2.5075558354 3.7839627902 -0.7540129179 0 1.654208517 4.8278293503 0.3914403242 0 3.2603677484 5.2828739169 -0.1909812388 0 4.0917679069 -0.2157669247 0.6738397695 0 -2.5606571967 2.8059132738 -1.4859110082 0 4.5597631124 -3.0814529737 -2.330110621 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF177/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 triflumizole_E CONF177 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2123.2372990327 38 38 38 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 -0.0396576976 0.000000 5.183979 0.000000 6.109304 2.170298 0.000000 6.078706 2.174684 2.175118 0.000000 7.282834 6.415858 5.814422 4.585373 0.000000 8.118391 5.770992 4.295869 3.910062 2.959767 0.000000 5.950478 4.227905 2.917332 2.970689 3.355596 2.290811 0.000000 10.334968 7.693002 6.142033 5.729444 4.269955 2.228876 4.501607 0.000000 6.763743 4.818160 3.665181 3.054853 2.375316 1.400557 1.270143 3.580677 0.000000 6.666751 5.065247 4.524306 3.173736 1.414128 2.477427 2.482567 4.221785 1.516588 0.000000 7.576604 7.081418 6.847342 5.312625 1.429886 4.301453 4.615682 5.364539 3.686953 2.373697 0.000000 4.553800 3.672274 2.991826 2.968304 3.789405 3.608785 1.398989 5.836410 2.341543 2.909588 4.784983 0.000000 8.463611 8.502854 8.146519 6.762429 2.393458 5.171243 5.650412 5.899164 4.756394 3.687488 1.520113 5.861721 0.000000 4.021030 2.374474 2.377390 2.372718 4.765955 4.525660 2.450114 6.717184 3.294013 3.645291 5.571926 1.407499 6.812343 0.000000 4.020174 4.785991 4.306934 4.271678 3.958262 4.434332 2.421730 6.586396 3.198986 3.525471 4.807572 1.400578 5.619325 2.412608 0.000000 2.722985 2.710449 3.456628 3.442046 5.669021 5.853742 3.720298 8.061317 4.557507 4.678842 6.260008 2.434265 7.442358 1.394291 2.785509 0.000000 8.753701 6.174549 4.328446 4.574767 4.291665 1.394419 2.818738 2.264846 2.490153 3.811518 5.665205 4.214620 6.434073 5.078007 5.070172 6.434757 0.000000 7.942778 8.764728 8.341957 7.244080 2.945495 5.569764 5.653239 6.527815 5.028285 4.230737 2.544038 5.703712 1.531057 6.784724 5.116824 7.277016 6.700630 0.000000 9.238480 6.833826 5.502373 4.796532 3.024982 1.389563 3.610307 1.301500 2.506149 2.938217 4.144439 4.839724 4.839687 5.728721 5.567239 7.026200 2.225800 5.508497 0.000000 5.226081 1.349967 1.348865 1.364795 5.272007 4.470109 2.891360 6.469026 3.506292 3.934641 6.100226 2.519483 7.472723 1.506229 3.795400 2.508522 4.896692 7.703072 5.597417 0.000000 2.729127 4.964316 4.985492 4.946534 5.004528 5.779455 3.698874 7.948205 4.485753 4.582686 5.586383 2.428958 6.363603 2.788436 1.389172 2.416600 6.424831 5.748382 6.890796 4.294460 0.000000 1.756102 4.098882 4.633359 4.603447 5.763531 6.372064 4.194638 8.593476 5.030938 5.066053 6.260690 2.797699 7.235901 2.405285 2.402432 1.388666 7.000900 6.811771 7.520673 3.783724 1.391768 0.000000 10.068768 7.330710 5.513392 5.604342 4.888009 2.192671 4.119010 1.388511 3.554457 4.623612 6.162610 5.517306 6.775557 6.375832 6.325529 7.743836 1.360856 7.183797 2.144104 6.095488 7.698355 8.313220 0.000000 7.372204 5.106622 4.683144 3.024365 2.085211 2.714108 3.202014 4.085043 2.149438 1.100083 2.680691 3.716507 4.077652 4.176251 4.517014 5.238423 4.032745 4.928689 2.846588 4.096583 5.511051 5.814967 4.652007 0.000000 5.682348 4.488466 4.349059 2.894014 2.077936 3.378111 2.613362 5.276985 2.136507 1.094772 2.640330 2.472439 4.016513 2.984704 3.001203 3.809311 4.606103 4.393279 4.009803 3.490534 3.819793 4.158041 5.563437 1.772878 0.000000 8.243794 7.190948 7.038483 5.301636 2.075255 4.493961 5.101973 5.291251 4.044253 2.652135 1.099996 5.373381 2.172327 6.000679 5.616761 6.749217 5.875677 3.498938 4.112510 6.285121 6.406573 6.927388 6.234032 2.485544 3.022293 0.000000 6.726649 6.685152 6.741654 5.152522 2.074412 4.882232 4.695008 6.234336 3.986629 2.607357 1.100831 4.538213 2.167839 5.168705 4.441847 5.642660 6.237402 2.784362 4.964872 5.828955 4.981991 5.553414 6.904793 3.011281 2.392779 1.778962 0.000000 8.932912 9.119517 8.957966 7.415803 3.326996 6.145359 6.598656 6.789550 5.698443 4.487312 2.127933 6.710119 1.095610 7.545780 6.450099 8.071538 7.442465 2.170083 5.739621 8.185010 7.053496 7.841588 7.746309 4.731778 4.697584 2.442325 2.502588 0.000000 9.327118 8.983435 8.413437 7.103656 2.623671 4.966036 5.865373 5.291084 4.855729 3.966861 2.137107 6.314524 1.094842 7.339004 6.185457 8.115220 6.147504 2.168022 4.387374 7.880680 7.083888 7.995139 6.279686 4.243594 4.545880 2.490156 3.060215 1.758738 0.000000 4.878798 5.753426 5.023161 4.987807 3.667135 4.255137 2.628196 6.250858 3.206460 3.594435 4.590373 2.141797 5.151800 3.390419 1.083024 3.868492 4.867919 4.472839 5.288528 4.658571 2.149787 3.387880 6.027528 4.672118 3.324637 5.505008 4.387096 6.057181 5.633459 0.000000 2.860965 2.345202 3.686874 3.681030 6.533921 6.642826 4.596547 8.807266 5.389432 5.452866 7.040844 3.413119 8.292787 2.150649 3.866384 1.080885 7.190782 8.215075 7.790147 2.708679 3.395572 2.147045 8.480714 5.860142 4.562035 7.425097 6.378230 8.855318 8.984001 4.949374 0.000000 8.310097 5.782803 3.771210 4.510612 4.877628 2.155385 2.600420 3.325067 2.779649 4.261924 6.281896 3.898426 7.098242 4.688087 4.773947 6.005788 1.075069 7.205983 3.247014 4.533869 6.069872 6.585599 2.240990 4.604390 4.862351 6.586144 6.715459 8.125641 6.921867 4.660248 6.740773 0.000000 7.662626 8.355233 7.715224 6.856302 2.640615 4.865661 4.905012 5.912084 4.373594 3.879004 2.807254 5.059612 2.171867 6.267580 4.456401 6.855129 5.881174 1.091776 4.946860 7.210884 5.244991 6.406055 6.416332 4.714773 4.131817 3.825328 3.136078 3.078012 2.522014 3.677759 7.853440 6.323653 0.000000 7.178617 8.510609 8.316586 7.190115 3.352012 6.077421 5.772919 7.296884 5.305793 4.421565 2.809389 5.554556 2.177694 6.517059 4.823555 6.809626 7.236833 1.094919 6.190838 7.552339 5.207413 6.217225 7.870509 5.170442 4.308264 3.803310 2.601368 2.527060 3.081443 4.305173 7.711977 7.634821 1.769159 0.000000 8.820232 9.848576 9.374063 8.319492 3.929191 6.410955 6.623589 7.141363 5.997143 5.267384 3.491049 6.715142 2.177002 7.835090 6.053435 8.304441 7.469107 1.092697 6.237137 8.773771 6.644344 7.764077 7.838912 5.926796 5.480826 4.329220 3.787372 2.514366 2.510964 5.321810 9.254391 8.003073 1.769312 1.768058 0.000000 9.268759 7.090357 6.042965 4.971751 2.491741 2.161550 4.066435 2.123839 2.824902 2.667393 3.343100 5.108914 4.018659 5.969251 5.734512 7.178353 3.253229 4.907148 1.076838 5.910403 6.979913 7.611879 3.195480 2.435037 3.752756 3.170593 4.257149 4.829094 3.542410 5.456340 7.933562 4.226078 4.532806 5.608860 5.627983 0.000000 2.866844 6.016445 6.042428 5.998113 5.493631 6.531607 4.569924 8.628469 5.286707 5.311779 5.957603 3.409855 6.514145 3.870972 2.150559 3.395245 7.179539 5.677671 7.578256 5.376958 1.082549 2.149035 8.411791 6.293684 4.582953 6.871784 5.319212 7.154778 7.280109 2.484091 4.286475 6.845595 5.213352 5.037627 6.457283 7.619044 0.000000 10.934307 8.077464 6.148709 6.468038 5.946617 3.248689 5.012331 2.154549 4.577548 5.696860 7.215745 6.406197 7.763060 7.229971 7.209047 8.597188 2.194995 8.135247 3.164833 6.884243 8.575545 9.184948 1.078537 5.706118 6.620187 7.274498 7.975226 8.733527 7.206070 6.891628 9.308516 2.764272 7.336864 8.854707 8.730766 4.177905 9.277615 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2842678 0.1591562 0.1173558 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= 604 RedAO= T EigKep= 1.62D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.94D-07 NBFU= 602 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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19167118580 -1580.19167118579 0.000000000014 -1580.19167119 2 1.574900953986e+03 -7.962328946909e+03 2.684038680402e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0703 304.61 0.0087 0.000 88 90 0.63905 88 91 0.16469 89 90 -0.20457 -1580.04209036 2 Singlet-A 4.2677 290.51 0.0496 0.000 88 90 0.21337 89 90 0.65756 89 91 0.10939 3 Singlet-A 4.6247 268.09 0.0487 0.000 84 92 -0.19733 88 90 -0.14196 88 91 0.59218 88 92 0.10021 89 91 -0.24673 4 Singlet-A 4.7766 259.57 0.0070 0.000 88 91 0.24452 89 90 -0.10891 89 91 0.64361 5 Singlet-A 4.9897 248.48 0.0009 0.000 86 90 -0.27000 86 91 -0.10367 87 90 0.58837 87 91 0.23671 6 Singlet-A 5.0843 243.86 0.0048 0.000 89 92 0.69714 7 Singlet-A 5.1512 240.69 0.4746 0.000 84 90 -0.15976 86 90 -0.37273 87 90 -0.17299 88 92 0.51706 8 Singlet-A 5.2393 236.64 0.0333 0.000 85 90 0.58314 85 91 0.15095 86 90 0.21449 88 92 0.27176 9 Singlet-A 5.4062 229.34 0.0319 0.000 84 90 -0.22690 85 90 -0.28479 86 90 0.43265 86 91 -0.20166 87 90 0.21380 87 91 -0.12416 88 92 0.22458 10 Singlet-A 5.6234 220.48 0.1422 0.000 84 90 0.55919 84 91 0.23029 86 91 -0.31114 87 91 -0.11589 PT35857.700S Fri Dec 10 11:10:39 2021 GINC-CIBELES2-301 PAULAPLA 10-Dec-2021 0 Electronic spectrum triflumizole_E CONF177 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1916712 RMSD=3.163e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.8951584995 1.9257707337 -0.0737321016 0 -2.5889543689 -2.4827125735 1.3824060757 0 -1.2194028972 -2.9513717192 -0.2346536866 0 -0.4901585279 -1.9372522897 1.5460486695 0 2.341627141 1.5577832971 0.6564619497 0 2.6239479748 -1.079344875 -0.6573391065 0 0.3982718843 -0.6389019212 -0.9738661562 0 4.7703629514 -1.6777610544 -0.7091911946 0 1.4413404017 -0.431057812 -0.2795521153 0 1.5228328975 0.4444394409 0.9561263446 0 2.4404103329 2.4898871509 1.7362753977 0 -0.8261419928 -0.0216656598 -0.6963770297 0 3.2756503742 3.6730397697 1.2744673991 0 -1.8273526198 -0.6707455524 0.0501662527 0 -1.1131717489 1.2333093765 -1.2479850977 0 -3.0720902787 -0.0722208062 0.2410710797 0 2.7526422925 -2.0187140656 -1.6798004186 0 2.6378738617 4.4371430649 0.1110578478 0 3.8934937664 -0.9215791842 -0.1148916379 0 -1.5397300021 -2.009949082 0.6766916461 0 -2.3516890336 1.8333788274 -1.0588018049 0 -3.3264234937 1.1743961912 -0.3153951979 0 4.0674664377 -2.3696005579 -1.6865632385 0 1.9305979584 -0.1412611226 1.7933030435 0 0.5110740401 0.7596926581 1.2308714075 0 2.9006358379 1.9980422952 2.6059140247 0 1.4315880407 2.8190031584 2.0291742263 0 3.4178691604 4.3377893971 2.1336786611 0 4.2675574508 3.3082512496 0.988584608 0 -0.3477845513 1.7311231505 -1.8304839755 0 -3.8322780197 -0.5747009055 0.8223985991 0 1.9010933305 -2.3280934921 -2.2585240864 0 2.5075558354 3.7839627902 -0.7540129179 0 1.654208517 4.8278293503 0.3914403242 0 3.2603677484 5.2828739169 -0.1909812388 0 4.0917679069 -0.2157669247 0.6738397695 0 -2.5606571967 2.8059132738 -1.4859110082 0 4.5597631124 -3.0814529737 -2.330110621 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF177/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF177 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1040 A 1040 1516 1178 89 89 2123.2372990327 38 38 38 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 -0.0396576976 0.000000 5.183979 0.000000 6.109304 2.170298 0.000000 6.078706 2.174684 2.175118 0.000000 7.282834 6.415858 5.814422 4.585373 0.000000 8.118391 5.770992 4.295869 3.910062 2.959767 0.000000 5.950478 4.227905 2.917332 2.970689 3.355596 2.290811 0.000000 10.334968 7.693002 6.142033 5.729444 4.269955 2.228876 4.501607 0.000000 6.763743 4.818160 3.665181 3.054853 2.375316 1.400557 1.270143 3.580677 0.000000 6.666751 5.065247 4.524306 3.173736 1.414128 2.477427 2.482567 4.221785 1.516588 0.000000 7.576604 7.081418 6.847342 5.312625 1.429886 4.301453 4.615682 5.364539 3.686953 2.373697 0.000000 4.553800 3.672274 2.991826 2.968304 3.789405 3.608785 1.398989 5.836410 2.341543 2.909588 4.784983 0.000000 8.463611 8.502854 8.146519 6.762429 2.393458 5.171243 5.650412 5.899164 4.756394 3.687488 1.520113 5.861721 0.000000 4.021030 2.374474 2.377390 2.372718 4.765955 4.525660 2.450114 6.717184 3.294013 3.645291 5.571926 1.407499 6.812343 0.000000 4.020174 4.785991 4.306934 4.271678 3.958262 4.434332 2.421730 6.586396 3.198986 3.525471 4.807572 1.400578 5.619325 2.412608 0.000000 2.722985 2.710449 3.456628 3.442046 5.669021 5.853742 3.720298 8.061317 4.557507 4.678842 6.260008 2.434265 7.442358 1.394291 2.785509 0.000000 8.753701 6.174549 4.328446 4.574767 4.291665 1.394419 2.818738 2.264846 2.490153 3.811518 5.665205 4.214620 6.434073 5.078007 5.070172 6.434757 0.000000 7.942778 8.764728 8.341957 7.244080 2.945495 5.569764 5.653239 6.527815 5.028285 4.230737 2.544038 5.703712 1.531057 6.784724 5.116824 7.277016 6.700630 0.000000 9.238480 6.833826 5.502373 4.796532 3.024982 1.389563 3.610307 1.301500 2.506149 2.938217 4.144439 4.839724 4.839687 5.728721 5.567239 7.026200 2.225800 5.508497 0.000000 5.226081 1.349967 1.348865 1.364795 5.272007 4.470109 2.891360 6.469026 3.506292 3.934641 6.100226 2.519483 7.472723 1.506229 3.795400 2.508522 4.896692 7.703072 5.597417 0.000000 2.729127 4.964316 4.985492 4.946534 5.004528 5.779455 3.698874 7.948205 4.485753 4.582686 5.586383 2.428958 6.363603 2.788436 1.389172 2.416600 6.424831 5.748382 6.890796 4.294460 0.000000 1.756102 4.098882 4.633359 4.603447 5.763531 6.372064 4.194638 8.593476 5.030938 5.066053 6.260690 2.797699 7.235901 2.405285 2.402432 1.388666 7.000900 6.811771 7.520673 3.783724 1.391768 0.000000 10.068768 7.330710 5.513392 5.604342 4.888009 2.192671 4.119010 1.388511 3.554457 4.623612 6.162610 5.517306 6.775557 6.375832 6.325529 7.743836 1.360856 7.183797 2.144104 6.095488 7.698355 8.313220 0.000000 7.372204 5.106622 4.683144 3.024365 2.085211 2.714108 3.202014 4.085043 2.149438 1.100083 2.680691 3.716507 4.077652 4.176251 4.517014 5.238423 4.032745 4.928689 2.846588 4.096583 5.511051 5.814967 4.652007 0.000000 5.682348 4.488466 4.349059 2.894014 2.077936 3.378111 2.613362 5.276985 2.136507 1.094772 2.640330 2.472439 4.016513 2.984704 3.001203 3.809311 4.606103 4.393279 4.009803 3.490534 3.819793 4.158041 5.563437 1.772878 0.000000 8.243794 7.190948 7.038483 5.301636 2.075255 4.493961 5.101973 5.291251 4.044253 2.652135 1.099996 5.373381 2.172327 6.000679 5.616761 6.749217 5.875677 3.498938 4.112510 6.285121 6.406573 6.927388 6.234032 2.485544 3.022293 0.000000 6.726649 6.685152 6.741654 5.152522 2.074412 4.882232 4.695008 6.234336 3.986629 2.607357 1.100831 4.538213 2.167839 5.168705 4.441847 5.642660 6.237402 2.784362 4.964872 5.828955 4.981991 5.553414 6.904793 3.011281 2.392779 1.778962 0.000000 8.932912 9.119517 8.957966 7.415803 3.326996 6.145359 6.598656 6.789550 5.698443 4.487312 2.127933 6.710119 1.095610 7.545780 6.450099 8.071538 7.442465 2.170083 5.739621 8.185010 7.053496 7.841588 7.746309 4.731778 4.697584 2.442325 2.502588 0.000000 9.327118 8.983435 8.413437 7.103656 2.623671 4.966036 5.865373 5.291084 4.855729 3.966861 2.137107 6.314524 1.094842 7.339004 6.185457 8.115220 6.147504 2.168022 4.387374 7.880680 7.083888 7.995139 6.279686 4.243594 4.545880 2.490156 3.060215 1.758738 0.000000 4.878798 5.753426 5.023161 4.987807 3.667135 4.255137 2.628196 6.250858 3.206460 3.594435 4.590373 2.141797 5.151800 3.390419 1.083024 3.868492 4.867919 4.472839 5.288528 4.658571 2.149787 3.387880 6.027528 4.672118 3.324637 5.505008 4.387096 6.057181 5.633459 0.000000 2.860965 2.345202 3.686874 3.681030 6.533921 6.642826 4.596547 8.807266 5.389432 5.452866 7.040844 3.413119 8.292787 2.150649 3.866384 1.080885 7.190782 8.215075 7.790147 2.708679 3.395572 2.147045 8.480714 5.860142 4.562035 7.425097 6.378230 8.855318 8.984001 4.949374 0.000000 8.310097 5.782803 3.771210 4.510612 4.877628 2.155385 2.600420 3.325067 2.779649 4.261924 6.281896 3.898426 7.098242 4.688087 4.773947 6.005788 1.075069 7.205983 3.247014 4.533869 6.069872 6.585599 2.240990 4.604390 4.862351 6.586144 6.715459 8.125641 6.921867 4.660248 6.740773 0.000000 7.662626 8.355233 7.715224 6.856302 2.640615 4.865661 4.905012 5.912084 4.373594 3.879004 2.807254 5.059612 2.171867 6.267580 4.456401 6.855129 5.881174 1.091776 4.946860 7.210884 5.244991 6.406055 6.416332 4.714773 4.131817 3.825328 3.136078 3.078012 2.522014 3.677759 7.853440 6.323653 0.000000 7.178617 8.510609 8.316586 7.190115 3.352012 6.077421 5.772919 7.296884 5.305793 4.421565 2.809389 5.554556 2.177694 6.517059 4.823555 6.809626 7.236833 1.094919 6.190838 7.552339 5.207413 6.217225 7.870509 5.170442 4.308264 3.803310 2.601368 2.527060 3.081443 4.305173 7.711977 7.634821 1.769159 0.000000 8.820232 9.848576 9.374063 8.319492 3.929191 6.410955 6.623589 7.141363 5.997143 5.267384 3.491049 6.715142 2.177002 7.835090 6.053435 8.304441 7.469107 1.092697 6.237137 8.773771 6.644344 7.764077 7.838912 5.926796 5.480826 4.329220 3.787372 2.514366 2.510964 5.321810 9.254391 8.003073 1.769312 1.768058 0.000000 9.268759 7.090357 6.042965 4.971751 2.491741 2.161550 4.066435 2.123839 2.824902 2.667393 3.343100 5.108914 4.018659 5.969251 5.734512 7.178353 3.253229 4.907148 1.076838 5.910403 6.979913 7.611879 3.195480 2.435037 3.752756 3.170593 4.257149 4.829094 3.542410 5.456340 7.933562 4.226078 4.532806 5.608860 5.627983 0.000000 2.866844 6.016445 6.042428 5.998113 5.493631 6.531607 4.569924 8.628469 5.286707 5.311779 5.957603 3.409855 6.514145 3.870972 2.150559 3.395245 7.179539 5.677671 7.578256 5.376958 1.082549 2.149035 8.411791 6.293684 4.582953 6.871784 5.319212 7.154778 7.280109 2.484091 4.286475 6.845595 5.213352 5.037627 6.457283 7.619044 0.000000 10.934307 8.077464 6.148709 6.468038 5.946617 3.248689 5.012331 2.154549 4.577548 5.696860 7.215745 6.406197 7.763060 7.229971 7.209047 8.597188 2.194995 8.135247 3.164833 6.884243 8.575545 9.184948 1.078537 5.706118 6.620187 7.274498 7.975226 8.733527 7.206070 6.891628 9.308516 2.764272 7.336864 8.854707 8.730766 4.177905 9.277615 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2842678 0.1591562 0.1173558 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= 1040 RedAO= T EigKep= 1.09D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.46D-07 NBFU= 1037 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= 1156 1156 1156 1156 1156 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19579308970 -1580.23454864205 -0.038755552355 -1580.27329988980 -0.038751247748 -1580.27402336042 -0.000723470621 -1580.27408735432 -0.000063993900 -1580.27409458360 -0.000007229276 -1580.27409641369 -0.000001830090 -1580.27409648402 -0.000000070335 -1580.27409651228 -0.000000028256 -1580.27409651328 -0.000000001005 -1580.27409651322 0.000000000059 -1580.27409651348 -0.000000000258 -1580.27409651348 0.000000000006 -1580.27409651 13 1.574512468974e+03 -7.962519615295e+03 2.684535408472e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243918545 LenY= 4242529683 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. PT38346.400S Fri Dec 10 11:37:17 2021 GINC-CIBELES2-301 PAULAPLA 10-Dec-2021 0 Single Point triflumizole_E CONF177 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2740965 RMSD=2.420e-09 Dipole=-0.2572324,1.4057441,0.4208294 Quadrupole=-11.6227329,4.3200848,7.3026481,5.6677231,3.8435549,3.0825554 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.8951584995 1.9257707337 -0.0737321016 0 -2.5889543689 -2.4827125735 1.3824060757 0 -1.2194028972 -2.9513717192 -0.2346536866 0 -0.4901585279 -1.9372522897 1.5460486695 0 2.341627141 1.5577832971 0.6564619497 0 2.6239479748 -1.079344875 -0.6573391065 0 0.3982718843 -0.6389019212 -0.9738661562 0 4.7703629514 -1.6777610544 -0.7091911946 0 1.4413404017 -0.431057812 -0.2795521153 0 1.5228328975 0.4444394409 0.9561263446 0 2.4404103329 2.4898871509 1.7362753977 0 -0.8261419928 -0.0216656598 -0.6963770297 0 3.2756503742 3.6730397697 1.2744673991 0 -1.8273526198 -0.6707455524 0.0501662527 0 -1.1131717489 1.2333093765 -1.2479850977 0 -3.0720902787 -0.0722208062 0.2410710797 0 2.7526422925 -2.0187140656 -1.6798004186 0 2.6378738617 4.4371430649 0.1110578478 0 3.8934937664 -0.9215791842 -0.1148916379 0 -1.5397300021 -2.009949082 0.6766916461 0 -2.3516890336 1.8333788274 -1.0588018049 0 -3.3264234937 1.1743961912 -0.3153951979 0 4.0674664377 -2.3696005579 -1.6865632385 0 1.9305979584 -0.1412611226 1.7933030435 0 0.5110740401 0.7596926581 1.2308714075 0 2.9006358379 1.9980422952 2.6059140247 0 1.4315880407 2.8190031584 2.0291742263 0 3.4178691604 4.3377893971 2.1336786611 0 4.2675574508 3.3082512496 0.988584608 0 -0.3477845513 1.7311231505 -1.8304839755 0 -3.8322780197 -0.5747009055 0.8223985991 0 1.9010933305 -2.3280934921 -2.2585240864 0 2.5075558354 3.7839627902 -0.7540129179 0 1.654208517 4.8278293503 0.3914403242 0 3.2603677484 5.2828739169 -0.1909812388 0 4.0917679069 -0.2157669247 0.6738397695 0 -2.5606571967 2.8059132738 -1.4859110082 0 4.5597631124 -3.0814529737 -2.330110621