Gaussian 16 GINC-CIBELES2-327 PAULAPLA Optimization triflumizole_E CONF47 water EM64L-G16RevC.01 13-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 scrf=(smd,Solvent=Water) 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-2950922/Gau-30904.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950922/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF47/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF47 water 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 1.729 1.3424 1.3366 1.3351 1.3976 1.4213 1.3973 1.3791 1.3663 1.2658 1.3907 1.2972 1.3755 1.5137 1.094 1.0958 1.5204 1.0928 1.0972 1.4001 1.3933 1.5218 1.093 1.0913 1.3878 1.4975 1.3826 1.0821 1.3837 1.0806 1.3552 1.0751 1.0912 1.0897 1.0915 1.0778 1.3843 1.0811 1.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 116.2667 128.2949 124.9502 106.6734 122.3461 105.561 116.671 116.6105 126.7185 114.3795 107.405 111.461 108.2884 108.3727 106.6064 114.4561 105.6985 110.2335 108.8686 110.4524 106.7353 121.1647 119.9828 118.6218 110.5646 109.3675 111.3889 109.9839 108.7586 106.6992 120.3916 119.7682 119.8131 121.1816 119.402 119.4072 119.6796 120.8483 119.4721 105.3039 123.5268 131.1172 111.5289 110.9757 111.5535 107.5904 107.5748 107.4115 111.7703 121.9677 126.2512 106.7998 106.6546 111.4385 106.7755 112.5208 112.2716 119.2909 119.8128 120.8962 119.3857 119.7882 120.8259 110.6815 121.8831 127.4333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77.0457 -162.7479 -46.3209 -92.2047 148.0025 33.0179 -156.2922 23.6825 27.4367 -152.5886 -177.8007 4.5643 -0.9907 -178.6256 177.709 -1.1606 0.7633 -178.1063 177.8166 -2.1552 114.6026 -70.9915 -0.1972 178.6136 -0.4646 179.0589 38.019 -81.6939 163.033 -142.0092 98.2779 -16.9952 -173.0251 -51.774 65.9228 -55.0194 66.2317 -176.0716 61.8676 -176.8813 -59.1846 175.5997 -6.2951 1.1194 179.2246 -175.1782 3.7129 -0.6308 178.2603 60.9098 -179.145 -59.4097 -59.9754 59.9698 179.7051 -176.4892 -56.544 63.1912 -0.987 179.0488 -179.0914 0.9444 -63.1948 56.7368 177.2312 114.9215 -125.1469 -4.6525 0.0084 179.8785 -178.8827 0.9874 -179.5131 0.3492 0.4516 -179.686 0.914 -178.5764 178.2968 -1.1936 -179.9988 0.1394 0.1325 -179.7293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2189.3936165988 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= 1.50D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.08D-07 NBFU= 602 Berny optimization. local minimum Step number 24 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00288 0.00401 0.00470 0.00515 0.00925 0.01085 0.01702 0.01876 0.02120 0.02244 0.02267 0.02273 0.02288 0.02299 0.02309 0.02316 0.02382 0.02474 0.02517 0.03335 0.03723 0.03769 0.04393 0.04940 0.05008 0.05090 0.05544 0.05599 0.05632 0.06984 0.07509 0.08092 0.08432 0.10643 0.11833 0.12037 0.12079 0.12285 0.14230 0.15621 0.15738 0.15981 0.15995 0.16004 0.16008 0.16020 0.16033 0.16147 0.16276 0.21397 0.21494 0.22454 0.22588 0.23360 0.23552 0.24053 0.24408 0.24443 0.24824 0.24996 0.25070 0.25564 0.26404 0.27396 0.29351 0.30103 0.30482 0.30851 0.32131 0.33224 0.34001 0.34161 0.34333 0.34476 0.34550 0.34612 0.34695 0.34821 0.34879 0.35724 0.35844 0.35932 0.35996 0.36264 0.36281 0.36615 0.38322 0.39646 0.43266 0.43906 0.44217 0.45633 0.46316 0.46857 0.47697 0.48435 0.48590 0.48769 0.49793 0.50818 0.52036 0.53497 0.56915 0.58783 0.64320 0.67453 0.88854 -3.82842389e-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 3.33138 2.56569 2.56920 2.55711 2.67876 2.73396 2.66776 2.63118 2.60473 2.40630 2.64673 2.47454 2.62911 2.87458 2.06583 2.06407 2.88075 2.06639 2.07049 2.66089 2.64575 2.89218 2.06880 2.06325 2.63308 2.84105 2.62550 2.04690 2.62360 2.04259 2.57130 2.03195 2.06863 2.06572 2.06773 2.03543 2.62711 2.04561 2.03750 2.01509 2.22970 2.19013 1.86001 2.14244 1.84289 2.03854 2.02146 2.22296 1.98726 1.86386 1.93412 1.89062 1.89882 1.88599 1.96825 1.84200 1.91084 1.91711 1.93683 1.88480 2.09666 2.11506 2.06753 1.93757 1.89481 1.92335 1.92504 1.91135 1.87051 2.10741 2.09233 2.08340 2.11428 2.07498 2.09392 2.08056 2.10126 2.10136 1.84314 2.13800 2.30179 1.94081 1.93563 1.93894 1.88241 1.88244 1.88116 1.94891 2.12490 2.20908 1.85310 1.85603 1.96368 1.85346 1.96367 1.96514 2.07973 2.09750 2.10595 2.07949 2.08709 2.11660 1.92960 2.12392 2.22966 1.26207 -2.93527 -0.88519 -1.73208 2.45808 0.43343 -2.82562 0.33697 0.41575 -2.70485 -3.07593 0.08743 -0.01906 -3.13889 3.07117 -0.04594 0.01184 -3.10528 -3.13338 -0.01557 2.08306 -1.15520 0.00045 3.11612 -0.01315 3.13025 0.82166 -1.24895 2.98808 -2.29635 1.91622 -0.12994 -3.04205 -0.92321 1.12045 -0.99284 1.12599 -3.11354 1.09001 -3.07434 -1.03068 3.07395 -0.07800 0.02642 -3.12554 -3.06449 0.07273 -0.01799 3.11923 1.05255 -3.13604 -1.04428 -1.04846 1.04613 3.13789 -3.10292 -1.00833 1.08343 -0.01842 3.12464 3.13348 -0.00665 -0.98629 1.10598 -3.08343 2.14509 -2.04583 0.04795 0.00169 -3.13669 -3.13548 0.00932 -3.13744 0.00154 0.00269 -3.14152 0.02013 -3.12341 3.13706 -0.00647 -3.13742 0.00680 0.00094 -3.13802 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 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 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00009 -0.00011 -0.00013 0.00011 0.00013 0.00013 -0.00013 -0.00015 -0.00009 -0.00011 0.00006 -0.00001 0.00003 -0.00004 -0.00002 -0.00004 0.00001 -0.00000 -0.00003 -0.00001 0.00012 0.00012 -0.00005 -0.00003 0.00007 0.00002 0.00004 0.00005 0.00008 0.00002 0.00003 0.00005 -0.00001 -0.00002 0.00001 -0.00004 -0.00006 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00005 0.00003 0.00005 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00010 0.00009 0.00009 0.00013 0.00011 0.00011 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00006 -0.00001 0.00002 0.00008 0.00002 0.00002 0.00003 0.00003 3.33141 2.56568 2.56920 2.55710 2.67875 2.73401 2.66775 2.63120 2.60475 2.40631 2.64672 2.47453 2.62912 2.87457 2.06583 2.06407 2.88074 2.06638 2.07049 2.66089 2.64576 2.89219 2.06880 2.06324 2.63310 2.84105 2.62550 2.04690 2.62359 2.04259 2.57129 2.03195 2.06863 2.06572 2.06773 2.03543 2.62711 2.04560 2.03750 2.01509 2.22971 2.19013 1.85999 2.14246 1.84289 2.03856 2.02144 2.22297 1.98728 1.86386 1.93412 1.89059 1.89884 1.88597 1.96828 1.84197 1.91082 1.91710 1.93684 1.88482 2.09663 2.11509 2.06753 1.93754 1.89483 1.92338 1.92503 1.91133 1.87053 2.10740 2.09233 2.08341 2.11428 2.07497 2.09393 2.08055 2.10126 2.10137 1.84315 2.13800 2.30178 1.94081 1.93563 1.93893 1.88241 1.88244 1.88115 1.94892 2.12489 2.20908 1.85309 1.85604 1.96368 1.85346 1.96366 1.96515 2.07972 2.09751 2.10595 2.07949 2.08708 2.11661 1.92960 2.12392 2.22967 1.26199 -2.93538 -0.88532 -1.73197 2.45820 0.43356 -2.82574 0.33682 0.41566 -2.70497 -3.07587 0.08742 -0.01903 -3.13893 3.07115 -0.04598 0.01185 -3.10528 -3.13342 -0.01557 2.08318 -1.15508 0.00040 3.11609 -0.01309 3.13027 0.82171 -1.24889 2.98816 -2.29634 1.91625 -0.12989 -3.04205 -0.92324 1.12046 -0.99289 1.12593 -3.11356 1.09000 -3.07437 -1.03067 3.07397 -0.07796 0.02644 -3.12549 -3.06451 0.07272 -0.01802 3.11921 1.05251 -3.13608 -1.04432 -1.04849 1.04610 3.13786 -3.10296 -1.00837 1.08339 -0.01842 3.12464 3.13345 -0.00667 -0.98618 1.10607 -3.08333 2.14521 -2.04572 0.04806 0.00170 -3.13670 -3.13548 0.00931 -3.13746 0.00152 0.00266 -3.14155 0.02007 -3.12342 3.13709 -0.00640 -3.13740 0.00682 0.00098 -3.13799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000630 0.000120 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.294373e-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 1.7629 1.3577 1.3596 1.3532 1.4175 1.4467 1.4117 1.3924 1.3784 1.2734 1.4006 1.3095 1.3913 1.5212 1.0932 1.0923 1.5244 1.0935 1.0957 1.4081 1.4001 1.5305 1.0948 1.0918 1.3934 1.5034 1.3894 1.0832 1.3883 1.0809 1.3607 1.0753 1.0947 1.0931 1.0942 1.0771 1.3902 1.0825 1.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 115.4564 127.7526 125.4854 106.5706 122.7528 105.5897 116.8 115.8213 127.3659 113.8618 106.7913 110.8171 108.3248 108.7941 108.059 112.7722 105.5391 109.4833 109.8421 110.9723 107.9909 120.13 121.1842 118.4605 111.0146 108.5649 110.2001 110.2965 109.5122 107.1724 120.7458 119.8815 119.3701 121.1393 118.8874 119.9728 119.2072 120.3936 120.3992 105.604 122.4985 131.8827 111.2005 110.9034 111.0929 107.8543 107.8557 107.7823 111.6643 121.7479 126.5709 106.1746 106.3428 112.5107 106.1952 112.51 112.5942 119.1598 120.1779 120.662 119.1461 119.5815 121.2722 110.5582 121.6915 127.7502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.3116 -168.1784 -50.7174 -99.2408 140.8375 24.8337 -161.8959 19.3069 23.8205 -154.9767 -176.238 5.0091 -1.0921 -179.845 175.9652 -2.6323 0.6783 -177.9192 -179.5297 -0.892 119.3504 -66.1882 0.0256 178.5407 -0.7537 179.3499 47.0779 -71.5594 171.2044 -131.5712 109.7914 -7.4448 -174.2964 -52.8962 64.1969 -56.8858 64.5144 -178.3925 62.453 -176.1468 -59.0537 176.1243 -4.4693 1.5135 -179.0801 -175.5822 4.1673 -1.0307 178.7188 60.3069 -179.682 -59.8331 -60.0722 59.9389 179.7878 -177.7843 -57.7732 62.0758 -1.0554 179.0287 179.5352 -0.3808 -56.5101 63.368 -176.6673 122.9045 -117.2174 2.7474 0.0971 -179.7191 -179.6497 0.5341 -179.7619 0.0881 0.1541 -179.996 1.1533 -178.9582 179.7405 -0.3709 -179.7611 0.3895 0.0541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0442489854 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.988367 0.000000 6.087426 2.150804 0.000000 5.145856 2.147578 2.144621 0.000000 7.765230 4.194656 5.527686 6.203037 0.000000 8.049110 4.177522 4.323808 5.899591 2.838110 0.000000 5.898115 3.013502 2.831610 4.186696 3.576835 2.267742 0.000000 9.948159 5.482137 5.197207 7.075812 4.628809 2.205490 4.054636 0.000000 6.706399 3.384365 3.765723 5.017343 2.447679 1.397313 1.265821 3.539996 0.000000 6.634608 3.817552 4.824448 5.574168 1.397596 2.477632 2.486935 4.627338 1.513716 0.000000 7.884287 3.536684 5.236451 5.623729 1.421296 3.518831 4.015295 5.023160 3.125306 2.394058 0.000000 4.510326 2.978014 2.944495 3.644954 4.148616 3.581301 1.390699 5.442618 2.328103 2.915517 4.482523 0.000000 8.618515 3.325517 4.773019 5.450351 2.474074 3.286526 4.104279 4.190245 3.337291 3.277891 1.520425 4.855551 0.000000 3.984773 2.348200 2.358465 2.353839 4.903277 4.563910 2.430930 6.231734 3.382835 3.879618 4.849386 1.400060 5.102286 0.000000 3.981113 4.267556 4.260314 4.755082 4.643996 4.329106 2.410828 6.307809 3.066027 3.274370 5.246227 1.393327 5.887861 2.402173 0.000000 2.692907 3.384047 3.460238 2.695491 5.904314 5.868074 3.694979 7.603361 4.607186 4.853784 5.833090 2.419143 6.262653 1.387833 2.769836 0.000000 9.146522 5.363299 5.682532 7.207710 2.915307 1.379109 3.556146 2.246158 2.498568 2.984125 3.818537 4.788295 3.667092 5.845284 5.329932 7.102889 0.000000 9.179021 3.611497 5.255288 5.523179 3.788315 4.731596 5.279290 5.367259 4.709065 4.611402 2.500650 5.849733 1.521846 5.767259 6.964762 6.800175 5.147426 0.000000 8.673851 4.330293 4.010718 5.870905 3.996523 1.366262 2.799569 1.297236 2.450809 3.734279 4.354612 4.178254 3.654364 4.936453 5.125093 6.307800 2.202235 4.886698 0.000000 5.184874 1.342424 1.336645 1.335147 5.079964 4.588921 2.868595 5.882740 3.697474 4.371887 4.681348 2.506882 4.532374 1.497478 3.777109 2.497002 5.909016 4.926025 4.639721 0.000000 2.698852 4.919952 4.956941 4.938823 5.695262 5.686158 3.681493 7.662867 4.380497 4.388976 6.172921 2.418247 6.921947 2.780270 1.382638 2.407040 6.683800 7.846997 6.454136 4.277611 0.000000 1.728994 4.552226 4.624252 4.078880 6.242581 6.329072 4.169481 8.220462 5.000089 5.058467 6.421278 2.781337 7.074353 2.396307 2.387629 1.383667 7.453952 7.764498 6.948441 3.767604 1.384297 0.000000 10.209268 6.019693 6.085175 7.806348 4.080703 2.173702 4.395533 1.375526 3.542615 4.261338 4.733737 5.739891 4.184209 6.699767 6.406185 8.026970 1.355167 5.509424 2.128912 6.549569 7.781139 8.490546 0.000000 6.838561 4.842057 5.662349 6.466813 2.016148 2.903384 3.040419 5.018260 2.127796 1.094012 3.285739 3.393572 4.237634 4.545467 3.328276 5.392311 3.097425 5.612252 4.250912 5.254893 4.417750 5.332106 4.446929 0.000000 5.708760 3.430383 4.637510 4.989288 2.067535 3.361958 2.633602 5.513242 2.130206 1.095803 2.600374 2.520462 3.648945 3.259081 2.814526 4.034039 4.048282 4.747232 4.489816 3.913444 3.691150 4.209508 5.287932 1.755813 0.000000 8.616720 4.462529 6.273122 6.503583 2.013666 4.437127 5.084479 5.794044 4.140784 3.220009 1.092816 5.496437 2.140239 5.830255 6.159079 6.714434 4.487265 2.685253 5.280182 5.661230 7.008522 7.250129 5.353116 3.929190 3.392008 0.000000 6.988003 2.906888 4.820643 4.848811 2.074272 4.009438 3.872030 5.682407 3.264844 2.513898 1.097204 4.012666 2.163653 4.148665 4.783782 4.985158 4.577041 2.766134 4.819468 4.030405 5.532676 5.611157 5.550017 3.475683 2.240337 1.757450 0.000000 9.514521 4.304265 5.496715 6.416221 2.682084 3.209580 4.591411 3.707803 3.662355 3.656576 2.146780 5.535028 1.093037 5.957104 6.499678 7.176106 3.207117 2.155858 3.508649 5.431507 7.635526 7.922710 3.514361 4.448700 4.275411 2.504846 3.061595 0.000000 8.115953 2.637013 3.767026 4.709111 2.813882 2.715006 3.300955 3.610367 2.757896 3.163264 2.170918 4.148621 1.091306 4.369798 5.310171 5.628166 3.450401 2.138956 2.863067 3.706444 6.389002 6.513114 3.903014 4.171072 3.520269 3.059373 2.513461 1.752483 0.000000 4.832209 5.009381 4.972093 5.726328 4.549477 4.103596 2.633506 6.079574 3.001364 3.159348 5.415617 2.143033 6.100740 3.383822 1.082074 3.851776 4.904541 7.331739 5.018741 4.646990 2.133494 3.366937 6.012281 2.883694 2.988877 6.287362 5.143051 6.555341 5.579183 0.000000 2.821051 3.616515 3.722864 2.351007 6.654540 6.697666 4.578490 8.320400 5.485869 5.725563 6.388557 3.403434 6.731056 2.152156 3.850311 1.080604 7.960003 7.048676 7.029443 2.712070 3.379898 2.133897 8.827325 6.347605 4.870080 7.219290 5.463159 7.709701 6.111537 4.932237 0.000000 9.194914 5.853682 6.398453 7.741642 2.623501 2.166966 4.022131 3.299701 2.847020 2.804596 3.787768 5.073906 4.010878 6.207142 5.394734 7.361858 1.075130 5.501590 3.233358 6.445515 6.690488 7.561976 2.215538 2.624522 3.897361 4.291659 4.578036 3.558622 4.017699 4.856036 8.262405 0.000000 9.862635 4.570630 6.316648 6.465867 4.066307 5.443946 6.148160 6.070501 5.447456 5.109009 2.772276 6.686707 2.173858 6.652336 7.702456 7.615075 5.644355 1.091235 5.715684 5.906392 8.553857 8.505105 6.022036 6.024429 5.256206 2.502479 3.148672 2.512575 3.059378 8.015949 7.860505 5.844921 0.000000 9.836984 3.991474 5.310839 5.743452 4.620209 5.030902 5.689703 5.233868 5.213226 5.374826 3.455588 6.376805 2.165802 6.242644 7.588129 7.337238 5.457556 1.089684 4.889606 5.213681 8.515873 8.395115 5.564264 6.378164 5.588485 3.699319 3.760272 2.503539 2.462589 7.961975 7.532634 5.969243 1.759807 0.000000 8.482314 3.038748 4.887114 4.765860 4.125769 5.162908 5.238650 6.026966 4.867683 4.737343 2.760881 5.567499 2.174337 5.253416 6.696767 6.147342 5.782012 1.091464 5.352529 4.360204 7.425477 7.174060 6.264745 5.790160 4.623635 3.026218 2.575555 3.073198 2.514375 7.208061 6.272035 6.123372 1.761068 1.757979 0.000000 8.254385 3.834287 3.114649 5.103914 4.572701 2.141895 2.624539 2.120883 2.747185 4.161483 4.724536 3.890284 3.938635 4.418494 4.992672 5.787190 3.230662 4.971077 1.077835 3.949067 6.234194 6.558673 3.181328 4.795442 4.705258 5.723081 4.985543 4.024934 2.952596 5.075442 6.417690 4.217482 5.924044 4.883251 5.266457 0.000000 2.856410 5.971294 6.009280 5.992924 6.313761 6.396665 4.545331 8.398181 5.131769 5.005773 6.925284 3.393332 7.783804 3.861319 2.136990 3.389867 7.270478 8.761994 7.243949 5.358682 1.081087 2.149868 8.409253 4.818724 4.355279 7.693899 6.325983 8.445275 7.308997 2.451491 4.274710 7.162109 9.413314 9.473225 8.369582 7.105454 0.000000 11.238694 7.037124 7.132173 8.856086 4.809866 3.227325 5.458306 2.149418 4.567418 5.141073 5.474572 6.791660 4.919309 7.771667 7.396796 9.092560 2.184926 6.163035 3.153349 7.611497 8.771560 9.526523 1.077842 5.222225 6.201371 5.944758 6.381056 4.087245 4.783530 6.931840 9.897898 2.717770 6.548555 6.164563 7.014756 4.168659 9.350887 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3885337 0.1457976 0.1352309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 6.122184 0.000000 6.069139 2.172599 0.000000 5.180333 2.169868 2.169262 0.000000 7.723497 4.222610 5.735021 6.185967 0.000000 8.128258 4.050767 4.487356 5.914715 2.897077 0.000000 5.951948 2.905280 2.943851 4.204523 3.559207 2.288103 0.000000 10.037485 5.238141 5.312206 7.036503 4.695079 2.224242 4.097874 0.000000 6.770702 3.362681 3.960872 5.077080 2.463318 1.411719 1.273361 3.575271 0.000000 6.720885 3.985351 5.094061 5.717857 1.417538 2.485478 2.507292 4.650080 1.521163 0.000000 7.607129 3.454361 5.340810 5.424955 1.446750 3.581502 3.886866 5.125104 3.095970 2.421877 0.000000 4.553661 2.966147 3.020154 3.677141 4.106812 3.613842 1.400587 5.492582 2.347944 2.954520 4.276003 0.000000 8.439628 3.170303 4.957306 5.285566 2.474731 3.392681 4.067547 4.321832 3.380848 3.345673 1.524427 4.755113 0.000000 4.020128 2.380462 2.381961 2.377925 4.881595 4.589431 2.433973 6.243332 3.424583 3.985068 4.636288 1.408083 4.971392 0.000000 4.021332 4.288299 4.315101 4.789597 4.578518 4.383359 2.439783 6.403985 3.076821 3.254400 5.012331 1.400072 5.776505 2.412855 0.000000 2.723848 3.468148 3.431688 2.707552 5.870881 5.905482 3.710518 7.627692 4.653622 4.959455 5.580833 2.435203 6.094081 1.393368 2.788006 0.000000 9.254307 5.248328 5.857035 7.220325 2.985522 1.392361 3.597009 2.261984 2.517644 2.967747 3.935819 4.842370 3.783459 5.887547 5.415579 7.160607 0.000000 8.779700 3.318231 5.269247 5.125814 3.814112 4.802504 5.137193 5.487631 4.697386 4.670487 2.517848 5.609703 1.530476 5.455014 6.715679 6.422776 5.274601 0.000000 8.742794 4.103537 4.129797 5.846941 4.056624 1.378366 2.824754 1.309471 2.480317 3.765906 4.418921 4.210198 3.773256 4.939651 5.191837 6.322276 2.221091 4.958874 0.000000 5.219730 1.357706 1.359564 1.353163 5.120773 4.603926 2.863302 5.842862 3.761210 4.538582 4.570260 2.520379 4.461303 1.503417 3.794674 2.501307 5.933753 4.670133 4.604556 0.000000 2.731331 4.980500 4.973406 4.967982 5.624191 5.744356 3.711876 7.756844 4.402417 4.394530 5.902521 2.429469 6.771765 2.790074 1.389357 2.421576 6.775234 7.529876 6.518612 4.293446 0.000000 1.762890 4.634282 4.602728 4.095755 6.180380 6.374288 4.189269 8.276862 5.031466 5.114588 6.136902 2.790783 6.893690 2.399358 2.396919 1.388349 7.526797 7.385886 6.984814 3.774440 1.390207 0.000000 10.318536 5.836643 6.237824 7.790736 4.149514 2.193014 4.445418 1.391266 3.572275 4.259192 4.864827 5.799880 4.317774 6.731912 6.509940 8.074277 1.360671 5.664469 2.151640 6.544338 7.887218 8.565092 0.000000 7.149008 5.032812 5.944282 6.691102 2.024799 2.829612 3.125648 4.930496 2.134162 1.093188 3.320380 3.574179 4.257881 4.776955 3.514818 5.666967 2.954898 5.648982 4.199131 5.480846 4.651155 5.599998 4.312915 0.000000 5.749444 3.811433 4.987010 5.262007 2.074352 3.386892 2.649284 5.571828 2.139515 1.092257 2.636850 2.535835 3.776970 3.422813 2.658247 4.174402 4.038852 4.865988 4.558683 4.204921 3.577005 4.224493 5.305645 1.768724 0.000000 8.185057 4.350052 6.344987 6.211180 2.033819 4.550621 4.948965 5.986498 4.120171 3.218197 1.093486 5.239843 2.156664 5.541737 5.855660 6.350466 4.688296 2.732892 5.406258 5.491529 6.632811 6.842222 5.589794 3.949541 3.342910 0.000000 6.592503 2.836004 4.787293 4.583551 2.085890 3.931101 3.567158 5.650598 3.093642 2.483760 1.095655 3.623416 2.172545 3.783680 4.365127 4.598015 4.574691 2.795379 4.737986 3.821204 5.094191 5.180130 5.560300 3.494078 2.255723 1.770950 0.000000 9.412679 4.178821 5.791859 6.318028 2.665622 3.460340 4.689038 4.025007 3.809797 3.736134 2.141275 5.550372 1.094763 5.924505 6.502857 7.094018 3.453336 2.168700 3.806551 5.440599 7.587556 7.832222 3.807556 4.456046 4.382820 2.500502 3.061565 0.000000 8.091958 2.545102 4.032531 4.702034 2.774544 2.698827 3.275665 3.575781 2.766320 3.213576 2.159952 4.118783 1.091823 4.352118 5.269216 5.599315 3.397763 2.156546 2.858213 3.746202 6.341942 6.465624 3.846872 4.152181 3.691439 3.062617 2.505793 1.759658 0.000000 4.877671 5.003872 5.041721 5.759749 4.465075 4.158382 2.661438 6.202292 2.985002 3.059313 5.196879 2.144456 6.008683 3.392650 1.083171 3.871143 4.997125 7.127544 5.102581 4.661596 2.146450 3.381342 6.137031 2.981457 2.694762 6.015440 4.740121 6.585087 5.527409 0.000000 2.859159 3.711797 3.654082 2.342920 6.625721 6.721190 4.583684 8.312469 5.531117 5.849797 6.138394 3.415567 6.543626 2.152618 3.868882 1.080893 8.000790 6.631835 7.018771 2.704118 3.399421 2.148155 8.848041 6.630660 5.062088 6.845587 5.113051 7.593935 6.080312 4.952027 0.000000 9.300129 5.776132 6.572420 7.753928 2.672631 2.168784 4.049364 3.318638 2.843480 2.745561 3.890494 5.116842 4.088947 6.246823 5.466839 7.419247 1.075260 5.611510 3.247860 6.476995 6.773125 7.631231 2.227360 2.433919 3.825719 4.480235 4.581632 3.720872 3.941070 4.929409 8.307682 0.000000 9.330928 4.273645 6.306584 5.984542 4.099898 5.572591 6.006122 6.291937 5.449588 5.158039 2.782729 6.408592 2.179999 6.279451 7.402736 7.143109 5.860665 1.094671 5.857727 5.606045 8.155907 8.024770 6.291034 6.066311 5.319518 2.545811 3.169625 2.523553 3.073841 7.777731 7.333098 6.042011 0.000000 9.520781 3.699100 5.378703 5.404407 4.635635 5.113369 5.606319 5.357307 5.235565 5.446903 3.472905 6.210913 2.175115 6.005626 7.416982 7.038762 5.569190 1.093130 4.981868 5.011070 8.282024 8.100224 5.702840 6.406217 5.740437 3.743500 3.792718 2.517493 2.490596 7.831073 7.187500 6.055447 1.768333 0.000000 7.965618 2.685405 4.735602 4.230876 4.152180 5.126840 4.964256 6.020365 4.761940 4.769987 2.777161 5.194075 2.178293 4.800794 6.318768 5.634765 5.822562 1.094195 5.291353 3.968022 6.981480 6.667585 6.317034 5.823981 4.737284 3.080910 2.607528 3.082432 2.521208 6.878343 5.726701 6.170371 1.769209 1.767137 0.000000 8.299945 3.575732 3.205930 5.074947 4.620143 2.149985 2.635644 2.134383 2.774866 4.206019 4.751417 3.906190 4.039791 4.403800 5.038520 5.781043 3.247921 4.998783 1.077104 3.891344 6.275725 6.572974 3.204379 4.779545 4.800116 5.793620 4.862108 4.299029 2.985281 5.137538 6.386171 4.228087 6.002490 4.951247 5.145411 0.000000 2.876214 6.035898 6.026074 6.021067 6.235532 6.467703 4.584736 8.519883 5.153053 4.985679 6.651505 3.408345 7.634212 3.872556 2.148054 3.402391 7.380710 8.448478 7.328591 5.375914 1.082488 2.153915 8.542134 5.038611 4.174589 7.306302 5.889480 8.397319 7.258718 2.474666 4.293120 7.262904 9.014538 9.242993 7.932882 7.164607 0.000000 11.356941 6.845108 7.279009 8.828128 4.878287 3.247886 5.511987 2.161998 4.597222 5.132543 5.621833 6.856465 5.048639 7.803939 7.512594 9.141543 2.193235 6.339953 3.175056 7.599969 8.891028 9.609016 1.078198 5.073025 6.208003 6.217923 6.418778 4.357318 4.713000 7.074178 9.916721 2.739117 6.861483 6.313045 7.097185 4.191261 9.502745 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3807036 0.1460702 0.1364220 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= 619 619 619 619 619 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 2193.1081950712 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 -0.0452632370 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2158.2689542117 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 -0.0435591627 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2172.7517765167 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 -0.0435564073 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2184.0401671377 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 -0.0451433440 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2178.9088873435 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 -0.0442990820 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2178.7959238312 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 -0.0444827453 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2179.2409139968 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 -0.0445351402 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2179.9674035225 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 -0.0446208571 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2180.6325403049 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 -0.0446644673 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2180.2992759217 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 -0.0446109141 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2180.2306429394 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 -0.0445704779 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2180.3115026778 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 -0.0445605560 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2180.3788761873 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 -0.0445480004 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2180.4210354795 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 -0.0445449142 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2180.4633535697 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 -0.0445344356 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2180.4076289688 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 -0.0445134376 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2180.4088058568 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 -0.0445055359 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2180.4447917612 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 -0.0444994572 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2180.4740652456 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 -0.0445007029 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2180.5316527364 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 -0.0445017570 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2180.5699887194 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 -0.0445036391 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2180.5975807569 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 -0.0445057794 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2180.6250573488 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 -0.0445070906 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 1.64D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.29D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69492582760 -1579.89414710266 -0.199221275055 -1580.16842026080 -0.274273158141 -1580.19070118884 -0.022280928040 -1580.20286127706 -0.012160088221 -1580.20333445797 -0.000473180913 -1580.20339408633 -0.000059628352 -1580.20340028420 -0.000006197873 -1580.20340059278 -0.000000308587 -1580.20340065915 -0.000000066368 -1580.20340066365 -0.000000004493 -1580.20340066430 -0.000000000653 -1580.20340066424 0.000000000064 -1580.20340066428 -0.000000000048 -1580.20340066433 -0.000000000045 -1580.20340066 15 1.575498227004e+03 -8.094687764666e+03 2.749627470946e+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. -1.04726564e+00 -1.12271441e+00 2.17459288e+00 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 -0.014868183 0.004203855 0.000839503 0.012935874 0.009837372 -0.003687595 0.007237684 -0.015354586 -0.002505037 -0.010197500 0.001082600 -0.012871092 0.009184800 0.005366997 0.006485179 -0.001759828 0.001748680 0.000364494 -0.002106246 -0.007987322 -0.002404480 0.010505111 -0.009646156 -0.006717614 -0.000594905 0.004596739 0.003378051 -0.010608334 -0.002234278 0.006127707 -0.001693817 0.005969763 -0.010498336 -0.000711080 0.000718482 0.000623060 0.000813430 -0.003909824 -0.000744434 -0.001708039 -0.000192628 0.000595882 0.000405374 -0.000591841 0.005394119 -0.003420014 0.000673023 -0.004594973 0.004746233 0.006342626 0.007499281 0.000434177 0.000923349 -0.003491322 -0.012355778 -0.006676066 -0.008930427 -0.007017096 0.004071340 0.012131762 -0.000652518 0.000326368 0.005071954 0.007609603 -0.002001839 -0.000790884 0.011756509 0.001674042 0.006853076 0.001477965 -0.000795576 0.000284204 0.000878665 -0.000263869 -0.001007998 0.001083345 0.000664086 0.000888197 -0.000846053 -0.001157976 0.000914818 0.001051233 0.000332980 0.001485253 -0.001770108 -0.000226922 0.001520579 0.001533317 0.000182161 0.000011164 0.000916695 -0.000360297 -0.001294005 -0.001509668 0.000721629 -0.000729157 0.001191772 0.002137007 0.000288948 0.001129608 -0.001602805 -0.001454953 -0.002414490 0.000234641 -0.000164919 -0.000205988 0.000734096 0.000306543 -0.000995708 0.000440189 0.000745239 0.000543960 0.000019960 0.000078213 0.015354586 0.005073347 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20750998860 -1580.20751123409 -0.000001245484 -1580.20751123946 -0.000000005374 -1580.20751124643 -0.000000006972 -1580.20751124696 -0.000000000525 -1580.20751124717 -0.000000000213 -1580.20751124704 0.000000000129 -1580.20751124705 -0.000000000010 -1580.20751125 8 1.574853784074e+03 -8.076711472743e+03 2.741060108065e+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) PT203340.500S Mon Dec 13 17:32:08 2021 -1.14217688e+00 -1.58452529e+00 2.05960149e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2075112 3.673E-9 5.185E-6 -9.5061107,-4.3749785,13.8810893,9.7572443,1.3197304,-1.707936 C01 [X(C15H15Cl1F3N3O1)] -0.9787265 1.9512354 1.8143929 -0.000004480 -0.000003572 -0.000002063 -0.000000621 -0.000002964 0.000001041 0.000000957 0.000008180 0.000000399 0.000007125 -0.000001653 0.000002757 -0.000009695 0.000000496 0.000018882 -0.000011261 0.000009529 0.000005837 -0.000004288 0.000000112 -0.000004994 -0.000008077 -0.000001649 0.000002538 0.000001135 -0.000001835 0.000000559 0.000012816 -0.000001578 -0.000010217 0.000000656 0.000001298 -0.000016201 -0.000000741 -0.000003547 -0.000001618 0.000000423 0.000000451 0.000008660 0.000009749 -0.000003438 0.000003786 -0.000005344 -0.000000872 0.000001227 -0.000006864 -0.000001793 0.000003147 0.000003996 -0.000004188 0.000004235 -0.000000979 0.000004670 -0.000001071 0.000013109 -0.000002889 -0.000007747 0.000000587 -0.000005481 -0.000015475 0.000001648 -0.000003870 0.000003590 0.000004060 -0.000006637 -0.000009814 0.000006183 0.000011731 -0.000000535 -0.000003396 -0.000002398 0.000002260 -0.000002136 0.000000286 0.000002788 0.000000361 -0.000000653 0.000004645 -0.000003934 -0.000000003 0.000003732 -0.000000756 0.000003793 0.000000654 0.000000710 0.000002485 -0.000000599 -0.000000467 -0.000003846 -0.000001822 0.000000856 -0.000003494 -0.000002118 -0.000000727 0.000003679 0.000000073 -0.000001134 0.000003784 0.000002325 0.000001035 0.000004232 0.000001019 -0.000000444 0.000001923 0.000001273 0.000001369 0.000002660 -0.000001047 -0.000002258 -0.000005929 -0.000002361 0.000000826 0.000002978 0.000002256 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-CIBELES2-327 PAULAPLA Optimization triflumizole_E CONF47 water 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 CONF47 water 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/water/CONF47/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 1.7629 1.3577 1.3596 1.3532 1.4175 1.4467 1.4117 1.3924 1.3784 1.2734 1.4006 1.3095 1.3913 1.5212 1.0932 1.0923 1.5244 1.0935 1.0957 1.4081 1.4001 1.5305 1.0948 1.0918 1.3934 1.5034 1.3894 1.0832 1.3883 1.0809 1.3607 1.0753 1.0947 1.0931 1.0942 1.0771 1.3902 1.0825 1.0782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 115.4564 127.7526 125.4854 106.5706 122.7528 105.5897 116.8 115.8213 127.3659 113.8618 106.7913 110.8171 108.3248 108.7941 108.059 112.7722 105.5391 109.4833 109.8421 110.9723 107.9909 120.13 121.1842 118.4605 111.0146 108.5649 110.2001 110.2965 109.5122 107.1724 120.7458 119.8815 119.3701 121.1393 118.8874 119.9728 119.2072 120.3936 120.3992 105.604 122.4985 131.8827 111.2005 110.9034 111.0929 107.8543 107.8557 107.7823 111.6643 121.7479 126.5709 106.1746 106.3428 112.5107 106.1952 112.51 112.5942 119.1598 120.1779 120.662 119.1461 119.5815 121.2722 110.5582 121.6915 127.7502 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 72.3116 -168.1784 -50.7174 -99.2408 140.8375 24.8337 -161.8959 19.3069 23.8205 -154.9767 -176.238 5.0091 -1.0921 -179.845 175.9652 -2.6323 0.6783 -177.9192 -179.5297 -0.892 119.3504 -66.1882 0.0256 178.5407 -0.7537 179.3499 47.0779 -71.5594 171.2044 -131.5712 109.7914 -7.4448 -174.2964 -52.8962 64.1969 -56.8858 64.5144 -178.3925 62.453 -176.1468 -59.0537 176.1243 -4.4693 1.5135 -179.0801 -175.5822 4.1673 -1.0307 178.7188 60.3069 -179.682 -59.8331 -60.0722 59.9389 179.7878 -177.7843 -57.7732 62.0758 -1.0554 179.0287 179.5352 -0.3808 -56.5101 63.368 -176.6673 122.9045 -117.2174 2.7474 0.0971 -179.7191 -179.6497 0.5341 -179.7619 0.0881 0.1541 -179.996 1.1533 -178.9582 179.7405 -0.3709 -179.7611 0.3895 0.0541 -179.7952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00215 0.00284 0.00338 0.00390 0.00605 0.00785 0.01135 0.01223 0.01502 0.01646 0.01787 0.01964 0.02031 0.02233 0.02529 0.02616 0.02657 0.02761 0.02853 0.03300 0.03522 0.03849 0.04412 0.04480 0.04514 0.04634 0.05139 0.05300 0.05792 0.05914 0.06292 0.06891 0.08103 0.09892 0.10382 0.10444 0.10624 0.10703 0.11200 0.11291 0.11651 0.11991 0.12001 0.12053 0.12518 0.13718 0.14153 0.14330 0.15487 0.15829 0.16585 0.18105 0.18469 0.19173 0.19396 0.19764 0.20661 0.21732 0.22813 0.23077 0.23310 0.23631 0.23666 0.24225 0.25051 0.26123 0.27046 0.27728 0.28298 0.28841 0.30186 0.31385 0.31823 0.32479 0.32616 0.32678 0.32851 0.33041 0.33178 0.33566 0.33902 0.34055 0.34319 0.35245 0.35914 0.36021 0.36238 0.36473 0.36695 0.37284 0.37597 0.38242 0.39330 0.39789 0.40125 0.42199 0.43742 0.45110 0.46352 0.46535 0.46706 0.47727 0.50316 0.50837 0.57720 0.58125 0.86495 Angle between quadratic step and forces= 74.50 degrees. 1 2 0.00018342 0.00000004 0.00000002 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 3.33138 2.56569 2.56920 2.55711 2.67876 2.73396 2.66776 2.63118 2.60473 2.40630 2.64673 2.47454 2.62911 2.87458 2.06583 2.06407 2.88075 2.06639 2.07049 2.66089 2.64575 2.89218 2.06880 2.06325 2.63308 2.84105 2.62550 2.04690 2.62360 2.04259 2.57130 2.03195 2.06863 2.06572 2.06773 2.03543 2.62711 2.04561 2.03750 2.01509 2.22970 2.19013 1.86001 2.14244 1.84289 2.03854 2.02146 2.22296 1.98726 1.86386 1.93412 1.89062 1.89882 1.88599 1.96825 1.84200 1.91084 1.91711 1.93683 1.88480 2.09666 2.11506 2.06753 1.93757 1.89481 1.92335 1.92504 1.91135 1.87051 2.10741 2.09233 2.08340 2.11428 2.07498 2.09392 2.08056 2.10126 2.10136 1.84314 2.13800 2.30179 1.94081 1.93563 1.93894 1.88241 1.88244 1.88116 1.94891 2.12490 2.20908 1.85310 1.85603 1.96368 1.85346 1.96367 1.96514 2.07973 2.09750 2.10595 2.07949 2.08709 2.11660 1.92960 2.12392 2.22966 1.26207 -2.93527 -0.88519 -1.73208 2.45808 0.43343 -2.82562 0.33697 0.41575 -2.70485 -3.07593 0.08743 -0.01906 -3.13889 3.07117 -0.04594 0.01184 -3.10528 -3.13338 -0.01557 2.08306 -1.15520 0.00045 3.11612 -0.01315 3.13025 0.82166 -1.24895 2.98808 -2.29635 1.91622 -0.12994 -3.04205 -0.92321 1.12045 -0.99284 1.12599 -3.11354 1.09001 -3.07434 -1.03068 3.07395 -0.07800 0.02642 -3.12554 -3.06449 0.07273 -0.01799 3.11923 1.05255 -3.13604 -1.04428 -1.04846 1.04613 3.13789 -3.10292 -1.00833 1.08343 -0.01842 3.12464 3.13348 -0.00665 -0.98629 1.10598 -3.08343 2.14509 -2.04583 0.04795 0.00169 -3.13669 -3.13548 0.00932 -3.13744 0.00154 0.00269 -3.14152 0.02013 -3.12341 3.13706 -0.00647 -3.13742 0.00680 0.00094 -3.13802 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 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 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00003 -0.00002 -0.00003 -0.00002 -0.00004 0.00002 0.00007 0.00013 0.00002 0.00001 0.00004 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00004 -0.00002 0.00002 0.00003 0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00007 0.00000 -0.00000 -0.00004 -0.00000 -0.00003 0.00008 -0.00007 -0.00004 -0.00002 0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00005 -0.00000 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00007 -0.00008 -0.00012 0.00040 0.00043 0.00046 -0.00009 -0.00013 -0.00004 -0.00009 0.00005 -0.00005 0.00001 -0.00009 -0.00001 -0.00004 0.00003 0.00000 -0.00005 0.00000 0.00001 -0.00000 -0.00005 -0.00003 0.00006 -0.00000 -0.00009 -0.00011 -0.00004 -0.00014 -0.00016 -0.00010 -0.00006 -0.00008 -0.00002 -0.00012 -0.00014 -0.00008 -0.00008 -0.00010 -0.00004 -0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00011 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 0.00002 0.00002 -0.00002 -0.00003 0.00010 0.00008 0.00009 0.00014 0.00012 0.00013 -0.00000 -0.00002 0.00001 -0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 0.00002 0.00007 0.00013 0.00002 0.00001 0.00004 0.00003 3.33140 2.56569 2.56918 2.55708 2.67873 2.73401 2.66774 2.63120 2.60476 2.40631 2.64672 2.47452 2.62913 2.87457 2.06583 2.06407 2.88074 2.06638 2.07050 2.66088 2.64577 2.89220 2.06880 2.06324 2.63310 2.84107 2.62550 2.04690 2.62358 2.04259 2.57129 2.03195 2.06863 2.06572 2.06773 2.03543 2.62712 2.04560 2.03750 2.01510 2.22971 2.19014 1.85999 2.14245 1.84289 2.03857 2.02145 2.22295 1.98734 1.86386 1.93412 1.89058 1.89881 1.88595 1.96832 1.84193 1.91080 1.91708 1.93686 1.88483 2.09665 2.11507 2.06753 1.93752 1.89483 1.92340 1.92503 1.91132 1.87053 2.10741 2.09234 2.08340 2.11428 2.07496 2.09393 2.08056 2.10126 2.10137 1.84315 2.13800 2.30178 1.94082 1.93563 1.93893 1.88241 1.88244 1.88116 1.94892 2.12488 2.20909 1.85310 1.85603 1.96368 1.85347 1.96365 1.96515 2.07972 2.09751 2.10595 2.07949 2.08708 2.11661 1.92960 2.12392 2.22967 1.26200 -2.93534 -0.88530 -1.73168 2.45851 0.43389 -2.82570 0.33684 0.41571 -2.70494 -3.07588 0.08738 -0.01905 -3.13897 3.07116 -0.04598 0.01187 -3.10527 -3.13344 -0.01557 2.08307 -1.15520 0.00040 3.11610 -0.01310 3.13025 0.82158 -1.24906 2.98804 -2.29649 1.91606 -0.13003 -3.04210 -0.92329 1.12042 -0.99296 1.12585 -3.11362 1.08993 -3.07444 -1.03072 3.07393 -0.07798 0.02641 -3.12550 -3.06448 0.07273 -0.01799 3.11922 1.05244 -3.13615 -1.04439 -1.04856 1.04603 3.13779 -3.10302 -1.00843 1.08333 -0.01840 3.12466 3.13346 -0.00667 -0.98619 1.10606 -3.08334 2.14523 -2.04571 0.04808 0.00169 -3.13671 -3.13547 0.00932 -3.13747 0.00151 0.00266 -3.14154 0.02009 -3.12339 3.13713 -0.00634 -3.13740 0.00681 0.00098 -3.13799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001188 0.000183 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.844337e-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 1.7629 1.3577 1.3596 1.3532 1.4175 1.4467 1.4117 1.3924 1.3784 1.2734 1.4006 1.3095 1.3913 1.5212 1.0932 1.0923 1.5244 1.0935 1.0957 1.4081 1.4001 1.5305 1.0948 1.0918 1.3934 1.5034 1.3894 1.0832 1.3883 1.0809 1.3607 1.0753 1.0947 1.0931 1.0942 1.0771 1.3902 1.0825 1.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 115.4564 127.7526 125.4854 106.5706 122.7528 105.5897 116.8 115.8213 127.3659 113.8618 106.7913 110.8171 108.3248 108.7941 108.059 112.7722 105.5391 109.4833 109.8421 110.9723 107.9909 120.13 121.1842 118.4605 111.0146 108.5649 110.2001 110.2965 109.5122 107.1724 120.7458 119.8815 119.3701 121.1393 118.8874 119.9728 119.2072 120.3936 120.3992 105.604 122.4985 131.8827 111.2005 110.9034 111.0929 107.8543 107.8557 107.7823 111.6643 121.7479 126.5709 106.1746 106.3428 112.5107 106.1952 112.51 112.5942 119.1598 120.1779 120.662 119.1461 119.5815 121.2722 110.5582 121.6915 127.7502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.3116 -168.1784 -50.7174 -99.2408 140.8375 24.8337 -161.8959 19.3069 23.8205 -154.9767 -176.238 5.0091 -1.0921 -179.845 175.9652 -2.6323 0.6783 -177.9192 -179.5297 -0.892 119.3504 -66.1882 0.0256 178.5407 -0.7537 179.3499 47.0779 -71.5594 171.2044 -131.5712 109.7914 -7.4448 -174.2964 -52.8962 64.1969 -56.8858 64.5144 -178.3925 62.453 -176.1468 -59.0537 176.1243 -4.4693 1.5135 -179.0801 -175.5822 4.1673 -1.0307 178.7188 60.3069 -179.682 -59.8331 -60.0722 59.9389 179.7878 -177.7843 -57.7732 62.0758 -1.0554 179.0287 179.5352 -0.3808 -56.5101 63.368 -176.6673 122.9045 -117.2174 2.7474 0.0971 -179.7191 -179.6497 0.5341 -179.7619 0.0881 0.1541 -179.996 1.1533 -178.9582 179.7405 -0.3709 -179.7611 0.3895 0.0541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2180.6250573488 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 -0.0445070906 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.122184 0.000000 6.069139 2.172599 0.000000 5.180333 2.169868 2.169262 0.000000 7.723497 4.222610 5.735021 6.185967 0.000000 8.128258 4.050767 4.487356 5.914715 2.897077 0.000000 5.951948 2.905280 2.943851 4.204523 3.559207 2.288103 0.000000 10.037485 5.238141 5.312206 7.036503 4.695079 2.224242 4.097874 0.000000 6.770702 3.362681 3.960872 5.077080 2.463318 1.411719 1.273361 3.575271 0.000000 6.720885 3.985351 5.094061 5.717857 1.417538 2.485478 2.507292 4.650080 1.521163 0.000000 7.607129 3.454361 5.340810 5.424955 1.446750 3.581502 3.886866 5.125104 3.095970 2.421877 0.000000 4.553661 2.966147 3.020154 3.677141 4.106812 3.613842 1.400587 5.492582 2.347944 2.954520 4.276003 0.000000 8.439628 3.170303 4.957306 5.285566 2.474731 3.392681 4.067547 4.321832 3.380848 3.345673 1.524427 4.755113 0.000000 4.020128 2.380462 2.381961 2.377925 4.881595 4.589431 2.433973 6.243332 3.424583 3.985068 4.636288 1.408083 4.971392 0.000000 4.021332 4.288299 4.315101 4.789597 4.578518 4.383359 2.439783 6.403985 3.076821 3.254400 5.012331 1.400072 5.776505 2.412855 0.000000 2.723848 3.468148 3.431688 2.707552 5.870881 5.905482 3.710518 7.627692 4.653622 4.959455 5.580833 2.435203 6.094081 1.393368 2.788006 0.000000 9.254307 5.248328 5.857035 7.220325 2.985522 1.392361 3.597009 2.261984 2.517644 2.967747 3.935819 4.842370 3.783459 5.887547 5.415579 7.160607 0.000000 8.779700 3.318231 5.269247 5.125814 3.814112 4.802504 5.137193 5.487631 4.697386 4.670487 2.517848 5.609703 1.530476 5.455014 6.715679 6.422776 5.274601 0.000000 8.742794 4.103537 4.129797 5.846941 4.056624 1.378366 2.824754 1.309471 2.480317 3.765906 4.418921 4.210198 3.773256 4.939651 5.191837 6.322276 2.221091 4.958874 0.000000 5.219730 1.357706 1.359564 1.353163 5.120773 4.603926 2.863302 5.842862 3.761210 4.538582 4.570260 2.520379 4.461303 1.503417 3.794674 2.501307 5.933753 4.670133 4.604556 0.000000 2.731331 4.980500 4.973406 4.967982 5.624191 5.744356 3.711876 7.756844 4.402417 4.394530 5.902521 2.429469 6.771765 2.790074 1.389357 2.421576 6.775234 7.529876 6.518612 4.293446 0.000000 1.762890 4.634282 4.602728 4.095755 6.180380 6.374288 4.189269 8.276862 5.031466 5.114588 6.136902 2.790783 6.893690 2.399358 2.396919 1.388349 7.526797 7.385886 6.984814 3.774440 1.390207 0.000000 10.318536 5.836643 6.237824 7.790736 4.149514 2.193014 4.445418 1.391266 3.572275 4.259192 4.864827 5.799880 4.317774 6.731912 6.509940 8.074277 1.360671 5.664469 2.151640 6.544338 7.887218 8.565092 0.000000 7.149008 5.032812 5.944282 6.691102 2.024799 2.829612 3.125648 4.930496 2.134162 1.093188 3.320380 3.574179 4.257881 4.776955 3.514818 5.666967 2.954898 5.648982 4.199131 5.480846 4.651155 5.599998 4.312915 0.000000 5.749444 3.811433 4.987010 5.262007 2.074352 3.386892 2.649284 5.571828 2.139515 1.092257 2.636850 2.535835 3.776970 3.422813 2.658247 4.174402 4.038852 4.865988 4.558683 4.204921 3.577005 4.224493 5.305645 1.768724 0.000000 8.185057 4.350052 6.344987 6.211180 2.033819 4.550621 4.948965 5.986498 4.120171 3.218197 1.093486 5.239843 2.156664 5.541737 5.855660 6.350466 4.688296 2.732892 5.406258 5.491529 6.632811 6.842222 5.589794 3.949541 3.342910 0.000000 6.592503 2.836004 4.787293 4.583551 2.085890 3.931101 3.567158 5.650598 3.093642 2.483760 1.095655 3.623416 2.172545 3.783680 4.365127 4.598015 4.574691 2.795379 4.737986 3.821204 5.094191 5.180130 5.560300 3.494078 2.255723 1.770950 0.000000 9.412679 4.178821 5.791859 6.318028 2.665622 3.460340 4.689038 4.025007 3.809797 3.736134 2.141275 5.550372 1.094763 5.924505 6.502857 7.094018 3.453336 2.168700 3.806551 5.440599 7.587556 7.832222 3.807556 4.456046 4.382820 2.500502 3.061565 0.000000 8.091958 2.545102 4.032531 4.702034 2.774544 2.698827 3.275665 3.575781 2.766320 3.213576 2.159952 4.118783 1.091823 4.352118 5.269216 5.599315 3.397763 2.156546 2.858213 3.746202 6.341942 6.465624 3.846872 4.152181 3.691439 3.062617 2.505793 1.759658 0.000000 4.877671 5.003872 5.041721 5.759749 4.465075 4.158382 2.661438 6.202292 2.985002 3.059313 5.196879 2.144456 6.008683 3.392650 1.083171 3.871143 4.997125 7.127544 5.102581 4.661596 2.146450 3.381342 6.137031 2.981457 2.694762 6.015440 4.740121 6.585087 5.527409 0.000000 2.859159 3.711797 3.654082 2.342920 6.625721 6.721190 4.583684 8.312469 5.531117 5.849797 6.138394 3.415567 6.543626 2.152618 3.868882 1.080893 8.000790 6.631835 7.018771 2.704118 3.399421 2.148155 8.848041 6.630660 5.062088 6.845587 5.113051 7.593935 6.080312 4.952027 0.000000 9.300129 5.776132 6.572420 7.753928 2.672631 2.168784 4.049364 3.318638 2.843480 2.745561 3.890494 5.116842 4.088947 6.246823 5.466839 7.419247 1.075260 5.611510 3.247860 6.476995 6.773125 7.631231 2.227360 2.433919 3.825719 4.480235 4.581632 3.720872 3.941070 4.929409 8.307682 0.000000 9.330928 4.273645 6.306584 5.984542 4.099898 5.572591 6.006122 6.291937 5.449588 5.158039 2.782729 6.408592 2.179999 6.279451 7.402736 7.143109 5.860665 1.094671 5.857727 5.606045 8.155907 8.024770 6.291034 6.066311 5.319518 2.545811 3.169625 2.523553 3.073841 7.777731 7.333098 6.042011 0.000000 9.520781 3.699100 5.378703 5.404407 4.635635 5.113369 5.606319 5.357307 5.235565 5.446903 3.472905 6.210913 2.175115 6.005626 7.416982 7.038762 5.569190 1.093130 4.981868 5.011070 8.282024 8.100224 5.702840 6.406217 5.740437 3.743500 3.792718 2.517493 2.490596 7.831073 7.187500 6.055447 1.768333 0.000000 7.965618 2.685405 4.735602 4.230876 4.152180 5.126840 4.964256 6.020365 4.761940 4.769987 2.777161 5.194075 2.178293 4.800794 6.318768 5.634765 5.822562 1.094195 5.291353 3.968022 6.981480 6.667585 6.317034 5.823981 4.737284 3.080910 2.607528 3.082432 2.521208 6.878343 5.726701 6.170371 1.769209 1.767137 0.000000 8.299945 3.575732 3.205930 5.074947 4.620143 2.149985 2.635644 2.134383 2.774866 4.206019 4.751417 3.906190 4.039791 4.403800 5.038520 5.781043 3.247921 4.998783 1.077104 3.891344 6.275725 6.572974 3.204379 4.779545 4.800116 5.793620 4.862108 4.299029 2.985281 5.137538 6.386171 4.228087 6.002490 4.951247 5.145411 0.000000 2.876214 6.035898 6.026074 6.021067 6.235532 6.467703 4.584736 8.519883 5.153053 4.985679 6.651505 3.408345 7.634212 3.872556 2.148054 3.402391 7.380710 8.448478 7.328591 5.375914 1.082488 2.153915 8.542134 5.038611 4.174589 7.306302 5.889480 8.397319 7.258718 2.474666 4.293120 7.262904 9.014538 9.242993 7.932882 7.164607 0.000000 11.356941 6.845108 7.279009 8.828128 4.878287 3.247886 5.511987 2.161998 4.597222 5.132543 5.621833 6.856465 5.048639 7.803939 7.512594 9.141543 2.193235 6.339953 3.175056 7.599969 8.891028 9.609016 1.078198 5.073025 6.208003 6.217923 6.418778 4.357318 4.713000 7.074178 9.916721 2.739117 6.861483 6.313045 7.097185 4.191261 9.502745 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3807036 0.1460702 0.1364220 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= 1.64D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.29D-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= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20751124709 -1580.20751125 1 1.574853784335e+03 -8.076711474948e+03 2.741060110008e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 810000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 3.15D+02 8.09D+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= 3.98D+01 1.17D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.40D-01 5.85D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.65D-03 5.89D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 8.92D-06 2.56D-04. 103 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.78D-08 1.17D-05. 49 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.58D-11 4.00D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 3.40D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 725 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.062 -10.651 278.471 -26.951 -24.108 241.485 413.815 -12.894 297.125 -26.318 -30.873 257.528 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT99548S Mon Dec 13 18:41:27 2021 -1.14217699e+00 -1.58452511e+00 2.05960149e+00 4.15061934e+02 -1.06509521e+01 2.78471226e+02 -2.69507978e+01 -2.41081390e+01 2.41485169e+02 -9.2282 -5.5682 -0.0004 0.0004 0.0013 4.4994 17.5758 26.7209 35.1485 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 16.9245 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-0.000000446 0.000001923 0.000001274 0.000001381 0.000002661 -0.000001043 -0.000002264 -0.000005927 -0.000002354 0.000000833 0.000002975 0.000002255 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 13-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 scrf=(smd,Solvent=Water) 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/water/CONF47/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF47 water 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 2180.6250573488 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 -0.0445070906 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.122184 0.000000 6.069139 2.172599 0.000000 5.180333 2.169868 2.169262 0.000000 7.723497 4.222610 5.735021 6.185967 0.000000 8.128258 4.050767 4.487356 5.914715 2.897077 0.000000 5.951948 2.905280 2.943851 4.204523 3.559207 2.288103 0.000000 10.037485 5.238141 5.312206 7.036503 4.695079 2.224242 4.097874 0.000000 6.770702 3.362681 3.960872 5.077080 2.463318 1.411719 1.273361 3.575271 0.000000 6.720885 3.985351 5.094061 5.717857 1.417538 2.485478 2.507292 4.650080 1.521163 0.000000 7.607129 3.454361 5.340810 5.424955 1.446750 3.581502 3.886866 5.125104 3.095970 2.421877 0.000000 4.553661 2.966147 3.020154 3.677141 4.106812 3.613842 1.400587 5.492582 2.347944 2.954520 4.276003 0.000000 8.439628 3.170303 4.957306 5.285566 2.474731 3.392681 4.067547 4.321832 3.380848 3.345673 1.524427 4.755113 0.000000 4.020128 2.380462 2.381961 2.377925 4.881595 4.589431 2.433973 6.243332 3.424583 3.985068 4.636288 1.408083 4.971392 0.000000 4.021332 4.288299 4.315101 4.789597 4.578518 4.383359 2.439783 6.403985 3.076821 3.254400 5.012331 1.400072 5.776505 2.412855 0.000000 2.723848 3.468148 3.431688 2.707552 5.870881 5.905482 3.710518 7.627692 4.653622 4.959455 5.580833 2.435203 6.094081 1.393368 2.788006 0.000000 9.254307 5.248328 5.857035 7.220325 2.985522 1.392361 3.597009 2.261984 2.517644 2.967747 3.935819 4.842370 3.783459 5.887547 5.415579 7.160607 0.000000 8.779700 3.318231 5.269247 5.125814 3.814112 4.802504 5.137193 5.487631 4.697386 4.670487 2.517848 5.609703 1.530476 5.455014 6.715679 6.422776 5.274601 0.000000 8.742794 4.103537 4.129797 5.846941 4.056624 1.378366 2.824754 1.309471 2.480317 3.765906 4.418921 4.210198 3.773256 4.939651 5.191837 6.322276 2.221091 4.958874 0.000000 5.219730 1.357706 1.359564 1.353163 5.120773 4.603926 2.863302 5.842862 3.761210 4.538582 4.570260 2.520379 4.461303 1.503417 3.794674 2.501307 5.933753 4.670133 4.604556 0.000000 2.731331 4.980500 4.973406 4.967982 5.624191 5.744356 3.711876 7.756844 4.402417 4.394530 5.902521 2.429469 6.771765 2.790074 1.389357 2.421576 6.775234 7.529876 6.518612 4.293446 0.000000 1.762890 4.634282 4.602728 4.095755 6.180380 6.374288 4.189269 8.276862 5.031466 5.114588 6.136902 2.790783 6.893690 2.399358 2.396919 1.388349 7.526797 7.385886 6.984814 3.774440 1.390207 0.000000 10.318536 5.836643 6.237824 7.790736 4.149514 2.193014 4.445418 1.391266 3.572275 4.259192 4.864827 5.799880 4.317774 6.731912 6.509940 8.074277 1.360671 5.664469 2.151640 6.544338 7.887218 8.565092 0.000000 7.149008 5.032812 5.944282 6.691102 2.024799 2.829612 3.125648 4.930496 2.134162 1.093188 3.320380 3.574179 4.257881 4.776955 3.514818 5.666967 2.954898 5.648982 4.199131 5.480846 4.651155 5.599998 4.312915 0.000000 5.749444 3.811433 4.987010 5.262007 2.074352 3.386892 2.649284 5.571828 2.139515 1.092257 2.636850 2.535835 3.776970 3.422813 2.658247 4.174402 4.038852 4.865988 4.558683 4.204921 3.577005 4.224493 5.305645 1.768724 0.000000 8.185057 4.350052 6.344987 6.211180 2.033819 4.550621 4.948965 5.986498 4.120171 3.218197 1.093486 5.239843 2.156664 5.541737 5.855660 6.350466 4.688296 2.732892 5.406258 5.491529 6.632811 6.842222 5.589794 3.949541 3.342910 0.000000 6.592503 2.836004 4.787293 4.583551 2.085890 3.931101 3.567158 5.650598 3.093642 2.483760 1.095655 3.623416 2.172545 3.783680 4.365127 4.598015 4.574691 2.795379 4.737986 3.821204 5.094191 5.180130 5.560300 3.494078 2.255723 1.770950 0.000000 9.412679 4.178821 5.791859 6.318028 2.665622 3.460340 4.689038 4.025007 3.809797 3.736134 2.141275 5.550372 1.094763 5.924505 6.502857 7.094018 3.453336 2.168700 3.806551 5.440599 7.587556 7.832222 3.807556 4.456046 4.382820 2.500502 3.061565 0.000000 8.091958 2.545102 4.032531 4.702034 2.774544 2.698827 3.275665 3.575781 2.766320 3.213576 2.159952 4.118783 1.091823 4.352118 5.269216 5.599315 3.397763 2.156546 2.858213 3.746202 6.341942 6.465624 3.846872 4.152181 3.691439 3.062617 2.505793 1.759658 0.000000 4.877671 5.003872 5.041721 5.759749 4.465075 4.158382 2.661438 6.202292 2.985002 3.059313 5.196879 2.144456 6.008683 3.392650 1.083171 3.871143 4.997125 7.127544 5.102581 4.661596 2.146450 3.381342 6.137031 2.981457 2.694762 6.015440 4.740121 6.585087 5.527409 0.000000 2.859159 3.711797 3.654082 2.342920 6.625721 6.721190 4.583684 8.312469 5.531117 5.849797 6.138394 3.415567 6.543626 2.152618 3.868882 1.080893 8.000790 6.631835 7.018771 2.704118 3.399421 2.148155 8.848041 6.630660 5.062088 6.845587 5.113051 7.593935 6.080312 4.952027 0.000000 9.300129 5.776132 6.572420 7.753928 2.672631 2.168784 4.049364 3.318638 2.843480 2.745561 3.890494 5.116842 4.088947 6.246823 5.466839 7.419247 1.075260 5.611510 3.247860 6.476995 6.773125 7.631231 2.227360 2.433919 3.825719 4.480235 4.581632 3.720872 3.941070 4.929409 8.307682 0.000000 9.330928 4.273645 6.306584 5.984542 4.099898 5.572591 6.006122 6.291937 5.449588 5.158039 2.782729 6.408592 2.179999 6.279451 7.402736 7.143109 5.860665 1.094671 5.857727 5.606045 8.155907 8.024770 6.291034 6.066311 5.319518 2.545811 3.169625 2.523553 3.073841 7.777731 7.333098 6.042011 0.000000 9.520781 3.699100 5.378703 5.404407 4.635635 5.113369 5.606319 5.357307 5.235565 5.446903 3.472905 6.210913 2.175115 6.005626 7.416982 7.038762 5.569190 1.093130 4.981868 5.011070 8.282024 8.100224 5.702840 6.406217 5.740437 3.743500 3.792718 2.517493 2.490596 7.831073 7.187500 6.055447 1.768333 0.000000 7.965618 2.685405 4.735602 4.230876 4.152180 5.126840 4.964256 6.020365 4.761940 4.769987 2.777161 5.194075 2.178293 4.800794 6.318768 5.634765 5.822562 1.094195 5.291353 3.968022 6.981480 6.667585 6.317034 5.823981 4.737284 3.080910 2.607528 3.082432 2.521208 6.878343 5.726701 6.170371 1.769209 1.767137 0.000000 8.299945 3.575732 3.205930 5.074947 4.620143 2.149985 2.635644 2.134383 2.774866 4.206019 4.751417 3.906190 4.039791 4.403800 5.038520 5.781043 3.247921 4.998783 1.077104 3.891344 6.275725 6.572974 3.204379 4.779545 4.800116 5.793620 4.862108 4.299029 2.985281 5.137538 6.386171 4.228087 6.002490 4.951247 5.145411 0.000000 2.876214 6.035898 6.026074 6.021067 6.235532 6.467703 4.584736 8.519883 5.153053 4.985679 6.651505 3.408345 7.634212 3.872556 2.148054 3.402391 7.380710 8.448478 7.328591 5.375914 1.082488 2.153915 8.542134 5.038611 4.174589 7.306302 5.889480 8.397319 7.258718 2.474666 4.293120 7.262904 9.014538 9.242993 7.932882 7.164607 0.000000 11.356941 6.845108 7.279009 8.828128 4.878287 3.247886 5.511987 2.161998 4.597222 5.132543 5.621833 6.856465 5.048639 7.803939 7.512594 9.141543 2.193235 6.339953 3.175056 7.599969 8.891028 9.609016 1.078198 5.073025 6.208003 6.217923 6.418778 4.357318 4.713000 7.074178 9.916721 2.739117 6.861483 6.313045 7.097185 4.191261 9.502745 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3807036 0.1460702 0.1364220 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= 1.64D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.29D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20751124713 -1580.20751124691 0.000000000220 -1580.20751125 2 1.574853784195e+03 -8.076711476787e+03 2.741060111987e+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. PT1460.800S Mon Dec 13 18:42:32 2021 GINC-CIBELES2-327 PAULAPLA 13-Dec-2021 0 Wavefunction triflumizole_E CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2075112 RMSD=4.257e-09 Dipole=-0.9787265,1.9512354,1.8143928 Quadrupole=-9.5061143,-4.374977,13.8810913,9.7572461,1.3197313,-1.7079361 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2941365982 0.9121985101 0.7645766271 0 0.088451965 0.0284915341 -2.0153397721 0 -0.6690329933 -2.0026606447 -1.8710372321 0 -1.8510905263 -0.4701335732 -2.8507293246 0 2.3572311168 1.9411317893 0.9888043444 0 2.6158377542 -0.944368494 0.9970635722 0 0.3479220013 -0.982048353 0.6961430059 0 4.1965038475 -2.3130136193 0.2384084223 0 1.3581146816 -0.308615585 1.0801306549 0 1.3718541429 1.1224698904 1.5956319231 0 2.0932183769 2.3191959523 -0.3824905704 0 -0.955729165 -0.4704306361 0.7157384414 0 2.8481398282 1.4572601111 -1.3879937656 0 -1.6895799651 -0.3595954639 -0.4808720411 0 -1.5977767393 -0.1680703654 1.9226166842 0 -3.014407226 0.0718023323 -0.4666498376 0 3.7943182441 -0.5911056428 1.6490288587 0 2.6521126897 1.9780824992 -2.8137123832 0 2.9313544641 -1.9864796511 0.1518741843 0 -1.037840915 -0.6963953303 -1.7931469107 0 -2.9215325757 0.2531429931 1.946339683 0 -3.6159411513 0.3726028702 0.7479238594 0 4.7418463393 -1.4492075634 1.1828992097 0 1.5949198687 1.1002468657 2.6655888092 0 0.3762791168 1.5526990486 1.4661785493 0 2.4186699092 3.359672197 -0.4673506562 0 1.0141555337 2.2858143513 -0.5694886816 0 3.910608995 1.4635517098 -1.1241256832 0 2.507193928 0.4217778888 -1.327911397 0 -1.0460289307 -0.2711885261 2.8490082964 0 -3.5675756171 0.1697689348 -1.3900870286 0 3.8378019694 0.2007541927 2.3751496653 0 3.0217611581 3.0034723043 -2.9149116944 0 3.1895729402 1.355472643 -3.533730754 0 1.594038933 1.9738266204 -3.0925025658 0 2.1973291491 -2.4296256736 -0.5000321098 0 -3.4013047034 0.4871810149 2.8880535219 0 5.7814402483 -1.5007458389 1.4641459498 Gaussian 16 13-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 scrf=(smd,Solvent=Water) 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/water/CONF47/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF47 water 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 2180.6250573488 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 -0.0445070906 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.122184 0.000000 6.069139 2.172599 0.000000 5.180333 2.169868 2.169262 0.000000 7.723497 4.222610 5.735021 6.185967 0.000000 8.128258 4.050767 4.487356 5.914715 2.897077 0.000000 5.951948 2.905280 2.943851 4.204523 3.559207 2.288103 0.000000 10.037485 5.238141 5.312206 7.036503 4.695079 2.224242 4.097874 0.000000 6.770702 3.362681 3.960872 5.077080 2.463318 1.411719 1.273361 3.575271 0.000000 6.720885 3.985351 5.094061 5.717857 1.417538 2.485478 2.507292 4.650080 1.521163 0.000000 7.607129 3.454361 5.340810 5.424955 1.446750 3.581502 3.886866 5.125104 3.095970 2.421877 0.000000 4.553661 2.966147 3.020154 3.677141 4.106812 3.613842 1.400587 5.492582 2.347944 2.954520 4.276003 0.000000 8.439628 3.170303 4.957306 5.285566 2.474731 3.392681 4.067547 4.321832 3.380848 3.345673 1.524427 4.755113 0.000000 4.020128 2.380462 2.381961 2.377925 4.881595 4.589431 2.433973 6.243332 3.424583 3.985068 4.636288 1.408083 4.971392 0.000000 4.021332 4.288299 4.315101 4.789597 4.578518 4.383359 2.439783 6.403985 3.076821 3.254400 5.012331 1.400072 5.776505 2.412855 0.000000 2.723848 3.468148 3.431688 2.707552 5.870881 5.905482 3.710518 7.627692 4.653622 4.959455 5.580833 2.435203 6.094081 1.393368 2.788006 0.000000 9.254307 5.248328 5.857035 7.220325 2.985522 1.392361 3.597009 2.261984 2.517644 2.967747 3.935819 4.842370 3.783459 5.887547 5.415579 7.160607 0.000000 8.779700 3.318231 5.269247 5.125814 3.814112 4.802504 5.137193 5.487631 4.697386 4.670487 2.517848 5.609703 1.530476 5.455014 6.715679 6.422776 5.274601 0.000000 8.742794 4.103537 4.129797 5.846941 4.056624 1.378366 2.824754 1.309471 2.480317 3.765906 4.418921 4.210198 3.773256 4.939651 5.191837 6.322276 2.221091 4.958874 0.000000 5.219730 1.357706 1.359564 1.353163 5.120773 4.603926 2.863302 5.842862 3.761210 4.538582 4.570260 2.520379 4.461303 1.503417 3.794674 2.501307 5.933753 4.670133 4.604556 0.000000 2.731331 4.980500 4.973406 4.967982 5.624191 5.744356 3.711876 7.756844 4.402417 4.394530 5.902521 2.429469 6.771765 2.790074 1.389357 2.421576 6.775234 7.529876 6.518612 4.293446 0.000000 1.762890 4.634282 4.602728 4.095755 6.180380 6.374288 4.189269 8.276862 5.031466 5.114588 6.136902 2.790783 6.893690 2.399358 2.396919 1.388349 7.526797 7.385886 6.984814 3.774440 1.390207 0.000000 10.318536 5.836643 6.237824 7.790736 4.149514 2.193014 4.445418 1.391266 3.572275 4.259192 4.864827 5.799880 4.317774 6.731912 6.509940 8.074277 1.360671 5.664469 2.151640 6.544338 7.887218 8.565092 0.000000 7.149008 5.032812 5.944282 6.691102 2.024799 2.829612 3.125648 4.930496 2.134162 1.093188 3.320380 3.574179 4.257881 4.776955 3.514818 5.666967 2.954898 5.648982 4.199131 5.480846 4.651155 5.599998 4.312915 0.000000 5.749444 3.811433 4.987010 5.262007 2.074352 3.386892 2.649284 5.571828 2.139515 1.092257 2.636850 2.535835 3.776970 3.422813 2.658247 4.174402 4.038852 4.865988 4.558683 4.204921 3.577005 4.224493 5.305645 1.768724 0.000000 8.185057 4.350052 6.344987 6.211180 2.033819 4.550621 4.948965 5.986498 4.120171 3.218197 1.093486 5.239843 2.156664 5.541737 5.855660 6.350466 4.688296 2.732892 5.406258 5.491529 6.632811 6.842222 5.589794 3.949541 3.342910 0.000000 6.592503 2.836004 4.787293 4.583551 2.085890 3.931101 3.567158 5.650598 3.093642 2.483760 1.095655 3.623416 2.172545 3.783680 4.365127 4.598015 4.574691 2.795379 4.737986 3.821204 5.094191 5.180130 5.560300 3.494078 2.255723 1.770950 0.000000 9.412679 4.178821 5.791859 6.318028 2.665622 3.460340 4.689038 4.025007 3.809797 3.736134 2.141275 5.550372 1.094763 5.924505 6.502857 7.094018 3.453336 2.168700 3.806551 5.440599 7.587556 7.832222 3.807556 4.456046 4.382820 2.500502 3.061565 0.000000 8.091958 2.545102 4.032531 4.702034 2.774544 2.698827 3.275665 3.575781 2.766320 3.213576 2.159952 4.118783 1.091823 4.352118 5.269216 5.599315 3.397763 2.156546 2.858213 3.746202 6.341942 6.465624 3.846872 4.152181 3.691439 3.062617 2.505793 1.759658 0.000000 4.877671 5.003872 5.041721 5.759749 4.465075 4.158382 2.661438 6.202292 2.985002 3.059313 5.196879 2.144456 6.008683 3.392650 1.083171 3.871143 4.997125 7.127544 5.102581 4.661596 2.146450 3.381342 6.137031 2.981457 2.694762 6.015440 4.740121 6.585087 5.527409 0.000000 2.859159 3.711797 3.654082 2.342920 6.625721 6.721190 4.583684 8.312469 5.531117 5.849797 6.138394 3.415567 6.543626 2.152618 3.868882 1.080893 8.000790 6.631835 7.018771 2.704118 3.399421 2.148155 8.848041 6.630660 5.062088 6.845587 5.113051 7.593935 6.080312 4.952027 0.000000 9.300129 5.776132 6.572420 7.753928 2.672631 2.168784 4.049364 3.318638 2.843480 2.745561 3.890494 5.116842 4.088947 6.246823 5.466839 7.419247 1.075260 5.611510 3.247860 6.476995 6.773125 7.631231 2.227360 2.433919 3.825719 4.480235 4.581632 3.720872 3.941070 4.929409 8.307682 0.000000 9.330928 4.273645 6.306584 5.984542 4.099898 5.572591 6.006122 6.291937 5.449588 5.158039 2.782729 6.408592 2.179999 6.279451 7.402736 7.143109 5.860665 1.094671 5.857727 5.606045 8.155907 8.024770 6.291034 6.066311 5.319518 2.545811 3.169625 2.523553 3.073841 7.777731 7.333098 6.042011 0.000000 9.520781 3.699100 5.378703 5.404407 4.635635 5.113369 5.606319 5.357307 5.235565 5.446903 3.472905 6.210913 2.175115 6.005626 7.416982 7.038762 5.569190 1.093130 4.981868 5.011070 8.282024 8.100224 5.702840 6.406217 5.740437 3.743500 3.792718 2.517493 2.490596 7.831073 7.187500 6.055447 1.768333 0.000000 7.965618 2.685405 4.735602 4.230876 4.152180 5.126840 4.964256 6.020365 4.761940 4.769987 2.777161 5.194075 2.178293 4.800794 6.318768 5.634765 5.822562 1.094195 5.291353 3.968022 6.981480 6.667585 6.317034 5.823981 4.737284 3.080910 2.607528 3.082432 2.521208 6.878343 5.726701 6.170371 1.769209 1.767137 0.000000 8.299945 3.575732 3.205930 5.074947 4.620143 2.149985 2.635644 2.134383 2.774866 4.206019 4.751417 3.906190 4.039791 4.403800 5.038520 5.781043 3.247921 4.998783 1.077104 3.891344 6.275725 6.572974 3.204379 4.779545 4.800116 5.793620 4.862108 4.299029 2.985281 5.137538 6.386171 4.228087 6.002490 4.951247 5.145411 0.000000 2.876214 6.035898 6.026074 6.021067 6.235532 6.467703 4.584736 8.519883 5.153053 4.985679 6.651505 3.408345 7.634212 3.872556 2.148054 3.402391 7.380710 8.448478 7.328591 5.375914 1.082488 2.153915 8.542134 5.038611 4.174589 7.306302 5.889480 8.397319 7.258718 2.474666 4.293120 7.262904 9.014538 9.242993 7.932882 7.164607 0.000000 11.356941 6.845108 7.279009 8.828128 4.878287 3.247886 5.511987 2.161998 4.597222 5.132543 5.621833 6.856465 5.048639 7.803939 7.512594 9.141543 2.193235 6.339953 3.175056 7.599969 8.891028 9.609016 1.078198 5.073025 6.208003 6.217923 6.418778 4.357318 4.713000 7.074178 9.916721 2.739117 6.861483 6.313045 7.097185 4.191261 9.502745 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3807036 0.1460702 0.1364220 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= 1.64D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.29D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20751124714 -1580.20751124705 0.000000000086 -1580.20751125 2 1.574853784195e+03 -8.076711476787e+03 2.741060111987e+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 3.9286 315.60 0.1623 0.000 88 90 0.15488 89 90 0.66434 -1580.06313928 2 Singlet-A 4.2742 290.08 0.0264 0.000 88 90 0.67367 89 90 -0.17460 3 Singlet-A 4.6128 268.78 0.0263 0.000 86 90 -0.19353 86 92 0.14096 88 91 0.15340 89 91 0.63291 4 Singlet-A 4.9744 249.24 0.0779 0.000 87 90 0.68238 5 Singlet-A 5.0569 245.18 0.0056 0.000 88 91 0.67077 89 91 -0.17508 6 Singlet-A 5.1668 239.97 0.3651 0.000 85 90 0.30173 86 90 -0.12575 88 92 0.11246 89 92 0.59578 7 Singlet-A 5.3521 231.65 0.1306 0.000 84 90 0.29085 85 90 0.38496 86 90 0.45031 87 91 0.10063 89 91 0.10845 89 92 -0.11283 8 Singlet-A 5.4098 229.19 0.0121 0.000 84 90 0.20566 85 90 0.10210 86 90 -0.28061 87 91 -0.10082 88 92 0.53342 89 92 -0.22487 9 Singlet-A 5.4377 228.01 0.0711 0.000 84 90 0.47077 84 91 -0.11088 86 90 -0.27385 87 91 -0.11912 88 92 -0.38499 10 Singlet-A 5.5115 224.96 0.0307 0.000 84 90 -0.31527 85 90 0.45037 86 90 -0.19035 86 91 0.14794 87 92 -0.10544 88 92 -0.17340 89 92 -0.20438 PT38519.500S Mon Dec 13 19:09:27 2021 GINC-CIBELES2-327 PAULAPLA 13-Dec-2021 0 Electronic spectrum triflumizole_E CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2075112 RMSD=4.275e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2941365982 0.9121985101 0.7645766271 0 0.088451965 0.0284915341 -2.0153397721 0 -0.6690329933 -2.0026606447 -1.8710372321 0 -1.8510905263 -0.4701335732 -2.8507293246 0 2.3572311168 1.9411317893 0.9888043444 0 2.6158377542 -0.944368494 0.9970635722 0 0.3479220013 -0.982048353 0.6961430059 0 4.1965038475 -2.3130136193 0.2384084223 0 1.3581146816 -0.308615585 1.0801306549 0 1.3718541429 1.1224698904 1.5956319231 0 2.0932183769 2.3191959523 -0.3824905704 0 -0.955729165 -0.4704306361 0.7157384414 0 2.8481398282 1.4572601111 -1.3879937656 0 -1.6895799651 -0.3595954639 -0.4808720411 0 -1.5977767393 -0.1680703654 1.9226166842 0 -3.014407226 0.0718023323 -0.4666498376 0 3.7943182441 -0.5911056428 1.6490288587 0 2.6521126897 1.9780824992 -2.8137123832 0 2.9313544641 -1.9864796511 0.1518741843 0 -1.037840915 -0.6963953303 -1.7931469107 0 -2.9215325757 0.2531429931 1.946339683 0 -3.6159411513 0.3726028702 0.7479238594 0 4.7418463393 -1.4492075634 1.1828992097 0 1.5949198687 1.1002468657 2.6655888092 0 0.3762791168 1.5526990486 1.4661785493 0 2.4186699092 3.359672197 -0.4673506562 0 1.0141555337 2.2858143513 -0.5694886816 0 3.910608995 1.4635517098 -1.1241256832 0 2.507193928 0.4217778888 -1.327911397 0 -1.0460289307 -0.2711885261 2.8490082964 0 -3.5675756171 0.1697689348 -1.3900870286 0 3.8378019694 0.2007541927 2.3751496653 0 3.0217611581 3.0034723043 -2.9149116944 0 3.1895729402 1.355472643 -3.533730754 0 1.594038933 1.9738266204 -3.0925025658 0 2.1973291491 -2.4296256736 -0.5000321098 0 -3.4013047034 0.4871810149 2.8880535219 0 5.7814402483 -1.5007458389 1.4641459498 Gaussian 16 13-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 scrf=(smd,Solvent=Water) 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/water/CONF47/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF47 water 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 2180.6250573488 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 -0.0445070906 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.122184 0.000000 6.069139 2.172599 0.000000 5.180333 2.169868 2.169262 0.000000 7.723497 4.222610 5.735021 6.185967 0.000000 8.128258 4.050767 4.487356 5.914715 2.897077 0.000000 5.951948 2.905280 2.943851 4.204523 3.559207 2.288103 0.000000 10.037485 5.238141 5.312206 7.036503 4.695079 2.224242 4.097874 0.000000 6.770702 3.362681 3.960872 5.077080 2.463318 1.411719 1.273361 3.575271 0.000000 6.720885 3.985351 5.094061 5.717857 1.417538 2.485478 2.507292 4.650080 1.521163 0.000000 7.607129 3.454361 5.340810 5.424955 1.446750 3.581502 3.886866 5.125104 3.095970 2.421877 0.000000 4.553661 2.966147 3.020154 3.677141 4.106812 3.613842 1.400587 5.492582 2.347944 2.954520 4.276003 0.000000 8.439628 3.170303 4.957306 5.285566 2.474731 3.392681 4.067547 4.321832 3.380848 3.345673 1.524427 4.755113 0.000000 4.020128 2.380462 2.381961 2.377925 4.881595 4.589431 2.433973 6.243332 3.424583 3.985068 4.636288 1.408083 4.971392 0.000000 4.021332 4.288299 4.315101 4.789597 4.578518 4.383359 2.439783 6.403985 3.076821 3.254400 5.012331 1.400072 5.776505 2.412855 0.000000 2.723848 3.468148 3.431688 2.707552 5.870881 5.905482 3.710518 7.627692 4.653622 4.959455 5.580833 2.435203 6.094081 1.393368 2.788006 0.000000 9.254307 5.248328 5.857035 7.220325 2.985522 1.392361 3.597009 2.261984 2.517644 2.967747 3.935819 4.842370 3.783459 5.887547 5.415579 7.160607 0.000000 8.779700 3.318231 5.269247 5.125814 3.814112 4.802504 5.137193 5.487631 4.697386 4.670487 2.517848 5.609703 1.530476 5.455014 6.715679 6.422776 5.274601 0.000000 8.742794 4.103537 4.129797 5.846941 4.056624 1.378366 2.824754 1.309471 2.480317 3.765906 4.418921 4.210198 3.773256 4.939651 5.191837 6.322276 2.221091 4.958874 0.000000 5.219730 1.357706 1.359564 1.353163 5.120773 4.603926 2.863302 5.842862 3.761210 4.538582 4.570260 2.520379 4.461303 1.503417 3.794674 2.501307 5.933753 4.670133 4.604556 0.000000 2.731331 4.980500 4.973406 4.967982 5.624191 5.744356 3.711876 7.756844 4.402417 4.394530 5.902521 2.429469 6.771765 2.790074 1.389357 2.421576 6.775234 7.529876 6.518612 4.293446 0.000000 1.762890 4.634282 4.602728 4.095755 6.180380 6.374288 4.189269 8.276862 5.031466 5.114588 6.136902 2.790783 6.893690 2.399358 2.396919 1.388349 7.526797 7.385886 6.984814 3.774440 1.390207 0.000000 10.318536 5.836643 6.237824 7.790736 4.149514 2.193014 4.445418 1.391266 3.572275 4.259192 4.864827 5.799880 4.317774 6.731912 6.509940 8.074277 1.360671 5.664469 2.151640 6.544338 7.887218 8.565092 0.000000 7.149008 5.032812 5.944282 6.691102 2.024799 2.829612 3.125648 4.930496 2.134162 1.093188 3.320380 3.574179 4.257881 4.776955 3.514818 5.666967 2.954898 5.648982 4.199131 5.480846 4.651155 5.599998 4.312915 0.000000 5.749444 3.811433 4.987010 5.262007 2.074352 3.386892 2.649284 5.571828 2.139515 1.092257 2.636850 2.535835 3.776970 3.422813 2.658247 4.174402 4.038852 4.865988 4.558683 4.204921 3.577005 4.224493 5.305645 1.768724 0.000000 8.185057 4.350052 6.344987 6.211180 2.033819 4.550621 4.948965 5.986498 4.120171 3.218197 1.093486 5.239843 2.156664 5.541737 5.855660 6.350466 4.688296 2.732892 5.406258 5.491529 6.632811 6.842222 5.589794 3.949541 3.342910 0.000000 6.592503 2.836004 4.787293 4.583551 2.085890 3.931101 3.567158 5.650598 3.093642 2.483760 1.095655 3.623416 2.172545 3.783680 4.365127 4.598015 4.574691 2.795379 4.737986 3.821204 5.094191 5.180130 5.560300 3.494078 2.255723 1.770950 0.000000 9.412679 4.178821 5.791859 6.318028 2.665622 3.460340 4.689038 4.025007 3.809797 3.736134 2.141275 5.550372 1.094763 5.924505 6.502857 7.094018 3.453336 2.168700 3.806551 5.440599 7.587556 7.832222 3.807556 4.456046 4.382820 2.500502 3.061565 0.000000 8.091958 2.545102 4.032531 4.702034 2.774544 2.698827 3.275665 3.575781 2.766320 3.213576 2.159952 4.118783 1.091823 4.352118 5.269216 5.599315 3.397763 2.156546 2.858213 3.746202 6.341942 6.465624 3.846872 4.152181 3.691439 3.062617 2.505793 1.759658 0.000000 4.877671 5.003872 5.041721 5.759749 4.465075 4.158382 2.661438 6.202292 2.985002 3.059313 5.196879 2.144456 6.008683 3.392650 1.083171 3.871143 4.997125 7.127544 5.102581 4.661596 2.146450 3.381342 6.137031 2.981457 2.694762 6.015440 4.740121 6.585087 5.527409 0.000000 2.859159 3.711797 3.654082 2.342920 6.625721 6.721190 4.583684 8.312469 5.531117 5.849797 6.138394 3.415567 6.543626 2.152618 3.868882 1.080893 8.000790 6.631835 7.018771 2.704118 3.399421 2.148155 8.848041 6.630660 5.062088 6.845587 5.113051 7.593935 6.080312 4.952027 0.000000 9.300129 5.776132 6.572420 7.753928 2.672631 2.168784 4.049364 3.318638 2.843480 2.745561 3.890494 5.116842 4.088947 6.246823 5.466839 7.419247 1.075260 5.611510 3.247860 6.476995 6.773125 7.631231 2.227360 2.433919 3.825719 4.480235 4.581632 3.720872 3.941070 4.929409 8.307682 0.000000 9.330928 4.273645 6.306584 5.984542 4.099898 5.572591 6.006122 6.291937 5.449588 5.158039 2.782729 6.408592 2.179999 6.279451 7.402736 7.143109 5.860665 1.094671 5.857727 5.606045 8.155907 8.024770 6.291034 6.066311 5.319518 2.545811 3.169625 2.523553 3.073841 7.777731 7.333098 6.042011 0.000000 9.520781 3.699100 5.378703 5.404407 4.635635 5.113369 5.606319 5.357307 5.235565 5.446903 3.472905 6.210913 2.175115 6.005626 7.416982 7.038762 5.569190 1.093130 4.981868 5.011070 8.282024 8.100224 5.702840 6.406217 5.740437 3.743500 3.792718 2.517493 2.490596 7.831073 7.187500 6.055447 1.768333 0.000000 7.965618 2.685405 4.735602 4.230876 4.152180 5.126840 4.964256 6.020365 4.761940 4.769987 2.777161 5.194075 2.178293 4.800794 6.318768 5.634765 5.822562 1.094195 5.291353 3.968022 6.981480 6.667585 6.317034 5.823981 4.737284 3.080910 2.607528 3.082432 2.521208 6.878343 5.726701 6.170371 1.769209 1.767137 0.000000 8.299945 3.575732 3.205930 5.074947 4.620143 2.149985 2.635644 2.134383 2.774866 4.206019 4.751417 3.906190 4.039791 4.403800 5.038520 5.781043 3.247921 4.998783 1.077104 3.891344 6.275725 6.572974 3.204379 4.779545 4.800116 5.793620 4.862108 4.299029 2.985281 5.137538 6.386171 4.228087 6.002490 4.951247 5.145411 0.000000 2.876214 6.035898 6.026074 6.021067 6.235532 6.467703 4.584736 8.519883 5.153053 4.985679 6.651505 3.408345 7.634212 3.872556 2.148054 3.402391 7.380710 8.448478 7.328591 5.375914 1.082488 2.153915 8.542134 5.038611 4.174589 7.306302 5.889480 8.397319 7.258718 2.474666 4.293120 7.262904 9.014538 9.242993 7.932882 7.164607 0.000000 11.356941 6.845108 7.279009 8.828128 4.878287 3.247886 5.511987 2.161998 4.597222 5.132543 5.621833 6.856465 5.048639 7.803939 7.512594 9.141543 2.193235 6.339953 3.175056 7.599969 8.891028 9.609016 1.078198 5.073025 6.208003 6.217923 6.418778 4.357318 4.713000 7.074178 9.916721 2.739117 6.861483 6.313045 7.097185 4.191261 9.502745 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3807036 0.1460702 0.1364220 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= 1.13D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.43D-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= 1158 1158 1158 1158 1158 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21171982702 -1580.28726198668 -0.075542159659 -1580.28722787560 0.000034111075 -1580.28784499191 -0.000617116307 -1580.28788293220 -0.000037940285 -1580.28788647129 -0.000003539097 -1580.28788765939 -0.000001188095 -1580.28788769517 -0.000000035782 -1580.28788770204 -0.000000006876 -1580.28788770244 -0.000000000397 -1580.28788770211 0.000000000337 -1580.28788770256 -0.000000000451 -1580.28788770252 0.000000000040 -1580.28788770 13 1.574475049870e+03 -8.076900487634e+03 2.741547480704e+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. PT43164.200S Mon Dec 13 19:39:32 2021 GINC-CIBELES2-327 PAULAPLA 13-Dec-2021 0 Single Point triflumizole_E CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2878877 RMSD=1.501e-09 Dipole=-0.8778933,1.906389,1.7796539 Quadrupole=-9.621102,-4.0437937,13.6648957,9.8616022,1.4635179,-1.5891452 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2941365982 0.9121985101 0.7645766271 0 0.088451965 0.0284915341 -2.0153397721 0 -0.6690329933 -2.0026606447 -1.8710372321 0 -1.8510905263 -0.4701335732 -2.8507293246 0 2.3572311168 1.9411317893 0.9888043444 0 2.6158377542 -0.944368494 0.9970635722 0 0.3479220013 -0.982048353 0.6961430059 0 4.1965038475 -2.3130136193 0.2384084223 0 1.3581146816 -0.308615585 1.0801306549 0 1.3718541429 1.1224698904 1.5956319231 0 2.0932183769 2.3191959523 -0.3824905704 0 -0.955729165 -0.4704306361 0.7157384414 0 2.8481398282 1.4572601111 -1.3879937656 0 -1.6895799651 -0.3595954639 -0.4808720411 0 -1.5977767393 -0.1680703654 1.9226166842 0 -3.014407226 0.0718023323 -0.4666498376 0 3.7943182441 -0.5911056428 1.6490288587 0 2.6521126897 1.9780824992 -2.8137123832 0 2.9313544641 -1.9864796511 0.1518741843 0 -1.037840915 -0.6963953303 -1.7931469107 0 -2.9215325757 0.2531429931 1.946339683 0 -3.6159411513 0.3726028702 0.7479238594 0 4.7418463393 -1.4492075634 1.1828992097 0 1.5949198687 1.1002468657 2.6655888092 0 0.3762791168 1.5526990486 1.4661785493 0 2.4186699092 3.359672197 -0.4673506562 0 1.0141555337 2.2858143513 -0.5694886816 0 3.910608995 1.4635517098 -1.1241256832 0 2.507193928 0.4217778888 -1.327911397 0 -1.0460289307 -0.2711885261 2.8490082964 0 -3.5675756171 0.1697689348 -1.3900870286 0 3.8378019694 0.2007541927 2.3751496653 0 3.0217611581 3.0034723043 -2.9149116944 0 3.1895729402 1.355472643 -3.533730754 0 1.594038933 1.9738266204 -3.0925025658 0 2.1973291491 -2.4296256736 -0.5000321098 0 -3.4013047034 0.4871810149 2.8880535219 0 5.7814402483 -1.5007458389 1.4641459498