Gaussian 16 GINC-DEPAZ14 PAULAPLA Optimization triflumizole_E CONF50 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-2950875/Gau-3213.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950875/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF50/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 CONF50 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 1.7318 1.3363 1.3387 1.3441 1.3868 1.4129 1.3997 1.3803 1.3684 1.2606 1.3877 1.2968 1.3759 1.5076 1.0976 1.0991 1.5135 1.0982 1.0982 1.399 1.3933 1.5208 1.0928 1.0931 1.3896 1.4952 1.38 1.0814 1.381 1.0808 1.3535 1.0749 1.0914 1.0914 1.0898 1.0777 1.3862 1.0814 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 38 114.6733 126.1605 127.3226 106.4898 126.215 105.5001 116.9035 114.39 128.7016 109.1834 111.4977 112.5103 109.0979 107.8729 106.5523 108.7007 110.5145 110.2334 110.2373 110.1814 106.9701 121.2646 119.8088 118.5783 111.2805 109.4559 109.2498 109.8664 110.1569 106.72 120.4697 119.7623 119.7558 121.0694 119.2575 119.6648 119.6249 120.8258 119.5491 105.3914 122.5372 132.0712 111.551 111.5068 111.0775 107.5885 107.4569 107.449 111.8589 123.2417 124.8992 106.6865 106.4221 112.3667 106.4465 112.3448 112.1383 119.4976 119.8333 120.669 119.5091 119.7909 120.6987 110.7592 121.6344 127.6064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 155.572 -83.8074 35.8407 -174.9412 63.9562 -54.0812 0.0202 179.2872 -177.8278 1.4392 -178.4369 1.6826 -0.2215 179.898 178.3294 -1.5181 0.1412 -179.7063 178.4775 -0.6671 -92.4947 94.378 0.0008 179.8454 -0.1491 179.8506 171.1935 49.1157 -66.2519 -9.6441 -131.7219 112.9106 -178.8279 -57.2021 59.3203 -57.5552 64.0706 -179.407 60.2801 -178.0941 -61.5717 -175.8896 5.3821 -2.68 178.5918 176.0863 -4.96 2.7751 -178.2711 -59.5653 60.7549 -179.425 179.0482 -60.6316 59.1885 61.7582 -177.9216 -58.1015 0.9322 -178.9335 179.6605 -0.2052 -179.0047 -58.6839 61.1637 2.2579 122.5787 -117.5737 -1.1038 178.7487 179.9467 -0.2008 -179.6314 0.7965 0.2361 -179.3361 0.2322 -179.7675 -179.9035 0.0968 179.7106 -0.7185 -0.1406 179.4303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2199.2570534267 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= 1.30D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.01D-07 NBFU= 602 Berny optimization. local minimum Step number 33 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00299 0.00368 0.00509 0.00777 0.00919 0.01532 0.01735 0.01965 0.02183 0.02253 0.02272 0.02294 0.02317 0.02320 0.02338 0.02418 0.02501 0.02554 0.02644 0.02918 0.03214 0.03825 0.03876 0.04712 0.05024 0.05483 0.05579 0.05604 0.05764 0.06423 0.07909 0.08191 0.10738 0.11211 0.11383 0.12019 0.12685 0.13779 0.14395 0.15720 0.15892 0.15990 0.16004 0.16019 0.16045 0.16058 0.16156 0.16358 0.17911 0.20418 0.22051 0.22378 0.22912 0.23515 0.23874 0.24224 0.24605 0.24715 0.24970 0.25214 0.25380 0.25400 0.25773 0.27303 0.29473 0.30341 0.30493 0.31425 0.31681 0.33098 0.33664 0.33881 0.34004 0.34177 0.34512 0.34639 0.34663 0.34722 0.34862 0.35821 0.35878 0.35933 0.36233 0.36275 0.36643 0.38788 0.41144 0.42950 0.43552 0.44094 0.44696 0.45483 0.46864 0.47242 0.48212 0.48407 0.49542 0.50824 0.51661 0.54257 0.54617 0.55542 0.56247 0.58494 0.67970 0.83558 1.82113 -4.39221652e-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 3.33308 2.55791 2.57505 2.56507 2.65737 2.72482 2.68022 2.63427 2.60829 2.39920 2.63766 2.47514 2.62806 2.88857 2.06763 2.07134 2.86863 2.07419 2.06648 2.66061 2.64890 2.89068 2.06897 2.06511 2.63757 2.84028 2.61963 2.04611 2.61871 2.04237 2.56864 2.03158 2.06903 2.06868 2.06552 2.03523 2.63150 2.04570 2.03783 1.99210 2.19756 2.22905 1.85586 2.20832 1.84090 2.02601 1.98476 2.27239 2.00120 1.87930 1.93197 1.87553 1.89087 1.88070 1.89426 1.90163 1.91686 1.94314 1.92642 1.88143 2.09383 2.11671 2.06577 1.94404 1.90853 1.89483 1.92878 1.91482 1.87109 2.10725 2.10034 2.07526 2.11493 2.07269 2.09547 2.08028 2.10034 2.10257 1.84464 2.12571 2.31274 1.93274 1.94510 1.93569 1.88346 1.88286 1.88163 1.95146 2.14739 2.18423 1.85272 1.85190 1.96425 1.84802 1.95288 1.98424 2.08054 2.09820 2.10435 2.08109 2.08586 2.11624 1.93190 2.12183 2.22945 1.43597 -2.76109 -0.70944 -2.97965 1.18491 -0.87223 -0.10873 3.02625 2.98666 -0.16155 3.10937 -0.04562 0.00587 3.13405 -3.10502 0.02139 -0.00242 3.12399 -3.06837 0.08115 -2.13473 1.13465 -0.00201 -3.12804 0.00594 -3.13147 -2.96213 1.23284 -0.79474 0.17169 -1.91653 2.33908 2.97830 -1.16798 0.86809 -1.21196 0.92495 2.96102 0.87680 3.01371 -1.23340 -3.07400 0.03940 -0.05650 3.05690 3.05756 -0.09938 0.04176 -3.11518 -1.08292 1.01390 3.11040 3.07507 -1.11130 0.98520 1.01554 3.11236 -1.07432 0.03053 -3.11336 -3.08327 0.05603 3.00759 -1.19107 0.90147 -0.16168 1.92285 -2.26780 -0.00121 3.12575 -3.12726 -0.00030 -3.12908 0.01157 0.01481 -3.12772 -0.00736 3.12972 -3.13350 0.00358 3.11442 -0.02623 -0.01248 3.13006 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00015 -0.00014 -0.00013 -0.00011 -0.00010 -0.00010 0.00011 0.00013 0.00021 0.00023 0.00006 0.00011 -0.00002 0.00003 -0.00007 -0.00009 0.00001 -0.00001 0.00007 0.00005 -0.00018 -0.00016 0.00001 0.00003 -0.00002 0.00000 0.00006 0.00005 0.00001 0.00008 0.00008 0.00003 0.00006 0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 0.00009 0.00008 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 0.00004 0.00002 0.00003 0.00004 0.00001 0.00001 0.00001 0.00002 0.00006 0.00008 0.00005 0.00005 0.00007 0.00004 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00005 0.00002 -0.00000 0.00001 -0.00001 3.33306 2.55788 2.57507 2.56510 2.65737 2.72480 2.68020 2.63428 2.60830 2.39920 2.63766 2.47513 2.62806 2.88859 2.06762 2.07134 2.86862 2.07419 2.06648 2.66060 2.64892 2.89068 2.06897 2.06512 2.63759 2.84027 2.61962 2.04611 2.61870 2.04237 2.56863 2.03158 2.06903 2.06868 2.06552 2.03523 2.63152 2.04571 2.03783 1.99212 2.19756 2.22907 1.85584 2.20833 1.84090 2.02603 1.98478 2.27236 2.00118 1.87930 1.93193 1.87555 1.89089 1.88073 1.89424 1.90165 1.91685 1.94314 1.92644 1.88143 2.09383 2.11670 2.06578 1.94406 1.90851 1.89484 1.92880 1.91480 1.87109 2.10725 2.10035 2.07525 2.11492 2.07268 2.09548 2.08028 2.10032 2.10258 1.84465 2.12571 2.31273 1.93273 1.94511 1.93568 1.88346 1.88286 1.88163 1.95146 2.14740 2.18421 1.85274 1.85190 1.96426 1.84801 1.95288 1.98423 2.08055 2.09821 2.10433 2.08110 2.08585 2.11624 1.93190 2.12183 2.22945 1.43582 -2.76123 -0.70958 -2.97976 1.18481 -0.87234 -0.10862 3.02639 2.98687 -0.16132 3.10943 -0.04552 0.00584 3.13408 -3.10509 0.02130 -0.00241 3.12398 -3.06829 0.08120 -2.13491 1.13449 -0.00200 -3.12801 0.00591 -3.13147 -2.96207 1.23289 -0.79473 0.17177 -1.91645 2.33911 2.97835 -1.16791 0.86816 -1.21189 0.92503 2.96110 0.87688 3.01380 -1.23332 -3.07400 0.03939 -0.05651 3.05688 3.05755 -0.09938 0.04177 -3.11516 -1.08290 1.01393 3.11044 3.07509 -1.11127 0.98524 1.01556 3.11239 -1.07428 0.03054 -3.11334 -3.08325 0.05605 3.00765 -1.19098 0.90152 -0.16163 1.92292 -2.26776 -0.00121 3.12575 -3.12727 -0.00031 -3.12910 0.01157 0.01478 -3.12773 -0.00733 3.12972 -3.13352 0.00353 3.11444 -0.02623 -0.01247 3.13005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000382 0.000113 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.385188e-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 1.7638 1.3536 1.3627 1.3574 1.4062 1.4419 1.4183 1.394 1.3802 1.2696 1.3958 1.3098 1.3907 1.5286 1.0941 1.0961 1.518 1.0976 1.0935 1.4079 1.4017 1.5297 1.0948 1.0928 1.3957 1.503 1.3863 1.0828 1.3858 1.0808 1.3593 1.0751 1.0949 1.0947 1.093 1.077 1.3925 1.0825 1.0784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 114.1392 125.9112 127.7152 106.3328 126.5273 105.4755 116.082 113.7182 130.1984 114.6601 107.676 110.6939 107.4601 108.339 107.7561 108.5331 108.9554 109.8278 111.3336 110.3756 107.7981 119.9674 121.2787 118.3601 111.3854 109.3506 108.5657 110.5111 109.7109 107.2054 120.7366 120.3404 118.9037 121.1767 118.7561 120.0613 119.1911 120.3405 120.4683 105.6902 121.794 132.5101 110.7377 111.446 110.9071 107.9143 107.8801 107.8093 111.8102 123.0366 125.147 106.1532 106.1059 112.5432 105.8837 111.8919 113.6885 119.2062 120.2182 120.5703 119.2374 119.5107 121.2518 110.6897 121.5717 127.7381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 82.2752 -158.1989 -40.6482 -170.7214 67.8903 -49.9752 -6.2297 173.3915 171.1229 -9.256 178.154 -2.614 0.3361 179.5681 -177.9044 1.2255 -0.1386 178.9913 -175.8045 4.6496 -122.3111 65.0105 -0.1153 -179.2233 0.3401 -179.42 -169.7173 70.6363 -45.5352 9.8372 -109.8091 134.0193 170.6437 -66.9205 49.738 -69.4401 52.9956 169.6542 50.2369 172.6726 -70.6688 -176.1275 2.2572 -3.2373 175.1474 175.1852 -5.6938 2.3924 -178.4865 -62.0467 58.0924 178.213 176.1884 -63.6725 56.448 58.1862 178.3253 -61.5541 1.7494 -178.3821 -176.6582 3.2102 172.3221 -68.243 51.6505 -9.2638 110.1711 -129.9354 -0.0691 179.0923 -179.1788 -0.0174 -179.2831 0.6629 0.8485 -179.2054 -0.4216 179.3198 -179.5361 0.2054 178.4432 -1.5027 -0.7151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0426327816 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 5.146721 0.000000 6.069043 2.145962 0.000000 6.021991 2.146596 2.148914 0.000000 5.660736 4.781203 4.607095 3.237710 0.000000 8.089899 5.658920 4.104662 3.880300 3.619217 0.000000 5.899007 4.187712 2.863090 2.981853 2.777323 2.268201 0.000000 10.294925 7.465909 5.829985 5.605144 5.498098 2.208024 4.458413 0.000000 6.763485 4.752398 3.538453 3.029736 2.360133 1.399652 1.260560 3.557289 0.000000 6.826619 5.078326 4.437296 3.155481 1.386809 2.444328 2.497706 4.149951 1.507630 0.000000 5.905742 5.104726 5.430351 3.661081 1.412912 4.773642 4.098129 6.438110 3.621588 2.357004 0.000000 4.513541 3.644565 2.954197 2.972495 2.614186 3.601365 1.387694 5.807274 2.362563 3.023666 3.777535 0.000000 4.850829 5.219209 5.941048 4.352184 2.378738 5.971146 4.811801 7.805118 4.676998 3.657681 1.513529 4.059012 0.000000 3.988015 2.354076 2.355777 2.357303 3.193109 4.475702 2.428581 6.612949 3.277405 3.730535 3.968111 1.398997 4.034224 0.000000 3.984310 4.753752 4.253124 4.279892 3.029542 4.472580 2.406113 6.639803 3.265700 3.730673 4.143822 1.393328 4.096253 2.400719 0.000000 2.694948 2.693920 3.442936 3.411671 3.946051 5.815095 3.694555 7.975245 4.553214 4.802720 4.438427 2.420715 4.006861 1.389623 2.770862 0.000000 8.642752 6.083177 4.184422 4.609403 4.829529 1.380330 2.784523 2.246202 2.478764 3.772835 6.053839 4.160280 7.154539 5.006938 5.005578 6.353987 0.000000 5.664246 6.077799 7.109360 5.335698 3.732852 7.249340 6.255190 8.929599 6.025649 4.857122 2.504850 5.524271 1.520772 5.320578 5.588415 5.137439 8.487770 0.000000 9.234988 6.620233 5.197593 4.650135 4.228296 1.368380 3.568032 1.296753 2.480713 2.866233 5.144455 4.828444 6.517991 5.639371 5.658026 6.964478 2.202281 7.638092 0.000000 5.185829 1.336268 1.338740 1.344133 3.778594 4.370360 2.865951 6.273365 3.442919 3.929467 4.389501 2.503871 4.744867 1.495160 3.773630 2.495778 4.828684 5.843546 5.403145 0.000000 2.703042 4.934109 4.938472 4.938663 3.810484 5.805487 3.674382 7.989644 4.538346 4.796847 4.593633 2.414645 4.069759 2.775756 1.380032 2.404916 6.345819 5.415769 6.971972 4.270910 0.000000 1.731846 4.074856 4.604838 4.577502 4.197937 6.364736 4.167235 8.571162 5.053828 5.241769 4.717558 2.781781 4.013544 2.394924 2.389563 1.381043 6.916748 5.177168 7.531873 3.763404 1.386224 0.000000 9.967947 7.169779 5.285643 5.575075 5.790716 2.174652 4.079303 1.375928 3.536906 4.566909 6.908679 5.465596 8.142759 6.280384 6.296866 7.646616 1.353532 9.394943 2.128000 5.965869 7.652579 8.238164 0.000000 7.606322 6.175395 5.439320 4.228637 2.059978 2.635637 3.232671 3.927219 2.135513 1.097573 2.840306 3.868423 4.169919 4.741442 4.333373 5.770230 3.976932 5.274385 2.669956 5.012461 5.432806 6.054636 4.551088 0.000000 7.349862 4.888412 4.393930 2.794742 2.073218 2.741474 3.129926 4.114653 2.120836 1.099057 2.512631 3.677357 3.937525 4.058506 4.594806 5.153487 4.052527 4.910048 2.872556 3.871671 5.580513 5.808605 4.680629 1.760658 0.000000 6.808901 6.160314 6.372215 4.578633 2.071231 5.091650 4.797811 6.498226 4.117469 2.675169 1.098228 4.650821 2.155648 5.004541 4.898448 5.500961 6.439049 2.735491 5.215148 5.407310 5.400979 5.672703 7.144907 2.733578 2.813717 0.000000 6.302048 4.636108 5.129460 3.120875 2.067796 4.850745 4.332895 6.394412 3.806671 2.598284 1.098248 4.107801 2.154956 4.017715 4.762738 4.559438 6.112877 2.756305 5.139007 4.065676 5.225939 5.122459 6.903057 3.242141 2.281281 1.765312 0.000000 4.697612 5.918328 6.449257 5.086528 2.605798 6.172663 4.937541 8.038994 4.873212 3.942175 2.141654 4.137726 1.092761 4.373924 3.814347 4.272865 7.318237 2.153220 6.764561 5.335456 3.697992 3.930679 8.333329 4.281194 4.469553 2.508140 3.055916 0.000000 3.968021 4.338929 5.256310 3.848710 2.619385 5.993069 4.518172 7.966041 4.634998 3.901448 2.139252 3.556554 1.093056 3.241340 3.680319 3.012544 7.054512 2.157115 6.715958 4.001880 3.483263 3.133605 8.143973 4.628084 4.159917 3.054967 2.487916 1.753903 0.000000 4.836329 5.723688 4.968774 5.011829 3.300045 4.336647 2.626279 6.377658 3.305696 3.815490 4.517431 2.140946 4.612884 3.380868 1.081417 3.852263 4.822419 6.111550 5.457649 4.641516 2.133353 3.369700 6.040781 4.162925 4.817246 5.077810 5.258385 4.160983 4.415181 0.000000 2.824590 2.347763 3.698884 3.648843 4.722685 6.596295 4.577799 8.694358 5.378777 5.559969 4.993029 3.404527 4.468930 2.153692 3.851556 1.080791 7.117555 5.358096 7.699599 2.710868 3.379297 2.132515 8.376393 6.576164 5.743787 6.079608 4.931479 4.886423 3.394008 4.932933 0.000000 8.166321 5.794481 3.774177 4.659263 5.092749 2.157926 2.591650 3.302435 2.793455 4.261191 6.390329 3.841136 7.319407 4.656572 4.638552 5.942498 1.074871 8.719793 3.229305 4.571637 5.921981 6.473173 2.221955 4.615253 4.639822 6.905604 6.488224 7.440229 7.081279 4.505010 6.706755 0.000000 6.091904 5.738725 6.940467 5.037316 4.071780 7.358253 6.467743 8.955143 6.194908 5.029542 2.770338 5.806382 2.173288 5.407944 6.104494 5.281948 8.590321 1.091373 7.689869 5.659228 5.994823 5.579680 9.450958 5.546781 4.848017 3.087510 2.570085 3.070943 2.525835 6.719979 5.336041 8.852652 0.000000 6.580478 7.012764 7.885336 6.042406 4.065280 7.509466 6.767585 9.026730 6.377947 5.066329 2.778987 6.177280 2.172772 6.152898 6.180174 6.085744 8.811413 1.091416 7.738937 6.672100 6.113365 6.055766 9.619377 5.265882 5.125034 2.557016 3.134759 2.513589 3.073314 6.549147 6.387305 9.143897 1.761296 0.000000 5.280157 6.458256 7.658032 6.034089 4.537656 8.112304 6.905335 9.887180 6.827071 5.765454 3.457281 6.006810 2.166219 5.713585 5.911060 5.265149 9.299676 1.089812 8.595419 6.357775 5.482017 5.132957 10.277050 6.210241 5.893565 3.743179 3.753290 2.497313 2.495075 6.479694 5.392209 9.442741 1.758520 1.758465 0.000000 9.344068 6.843072 5.707794 4.750808 3.959796 2.156564 4.047478 2.107657 2.815862 2.598660 4.639543 5.141958 6.095348 5.897324 5.920989 7.150870 3.236862 7.075571 1.077723 5.685118 7.162914 7.694570 3.175908 2.184294 2.446061 4.533496 4.613765 6.378648 6.439930 5.745101 7.858783 4.220403 7.109824 7.062543 8.083252 0.000000 2.856303 5.987993 5.990485 5.991546 4.513284 6.569337 4.539464 8.704774 5.345762 5.541167 5.231436 3.390749 4.568233 3.857167 2.135143 3.386633 7.092600 5.825659 7.699142 5.352324 1.081424 2.149512 8.373317 6.033298 6.404244 5.912282 5.987121 3.967209 4.118623 2.453239 4.272807 6.663299 6.539072 6.433646 5.767314 7.866069 0.000000 10.797728 7.919406 5.935494 6.460302 6.846339 3.228907 4.968161 2.147206 4.558002 5.640628 7.979885 6.338217 9.197015 7.124999 7.143840 8.481253 2.184994 10.461010 3.151332 6.763177 8.489533 9.078472 1.077808 5.614200 5.738940 8.222126 7.958921 9.375940 9.163978 6.859827 9.189650 2.732043 10.506254 10.696240 11.333769 4.158749 9.190397 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3596133 0.1563798 0.1396960 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.175721 0.000000 5.986116 2.171480 0.000000 6.194775 2.166583 2.170655 0.000000 5.883479 5.419178 5.349649 4.052167 0.000000 8.155598 5.956247 4.610766 4.058772 3.714623 0.000000 5.948539 4.202201 3.038571 2.840443 2.957046 2.281856 0.000000 10.369948 7.924287 6.449642 5.931540 5.583352 2.227995 4.485793 0.000000 6.821598 5.110077 4.090742 3.371210 2.471367 1.418311 1.269601 3.597496 0.000000 6.933383 5.831601 5.283720 4.103243 1.406219 2.468242 2.540387 4.195598 1.528567 0.000000 5.893398 4.729891 5.135677 3.421420 1.441910 4.341376 3.485565 6.191250 3.178986 2.390603 0.000000 4.554911 3.677011 3.057292 2.960142 2.842967 3.626386 1.395789 5.845386 2.381101 3.088714 3.265081 0.000000 4.902027 4.695699 5.590276 4.066248 2.403107 5.685715 4.387775 7.644385 4.395571 3.689359 1.518014 3.682769 0.000000 4.022061 2.377224 2.375533 2.396005 3.671001 4.615938 2.427705 6.811404 3.465303 4.138993 3.555170 1.407934 3.626905 0.000000 4.020452 4.788554 4.313281 4.312819 2.968144 4.392785 2.438189 6.524417 3.119849 3.435052 3.753672 1.401739 3.887754 2.412897 0.000000 2.723767 2.704095 3.371965 3.521728 4.379349 5.937509 3.706738 8.153049 4.703382 5.149339 4.192769 2.437023 3.731355 1.395743 2.788180 0.000000 8.697155 6.013540 4.304883 4.268024 4.948231 1.393996 2.796865 2.262168 2.504819 3.807786 5.442619 4.177988 6.716558 4.975876 5.081659 6.339993 0.000000 5.293117 4.340704 5.737753 4.071593 3.763290 6.593235 5.285030 8.504889 5.405760 4.883398 2.517487 4.594888 1.529683 4.094774 5.051392 4.054333 7.476595 0.000000 9.313820 7.209614 5.945558 5.199483 4.298348 1.380247 3.593042 1.309788 2.512326 2.900768 4.978888 4.867071 6.422451 5.903896 5.474982 7.194977 2.220464 7.369289 0.000000 5.214735 1.353589 1.362655 1.357378 4.458963 4.652507 2.866143 6.673422 3.813244 4.680972 4.025686 2.525709 4.319032 1.503012 3.797193 2.497010 4.741513 4.382960 5.942228 0.000000 2.733093 4.964181 4.928799 5.029247 3.814965 5.758443 3.706503 7.906566 4.449823 4.602321 4.372647 2.428669 4.001540 2.789118 1.386251 2.421103 6.413709 5.036140 6.840774 4.290498 0.000000 1.763788 4.089554 4.536866 4.693218 4.422384 6.399380 4.184756 8.615726 5.082360 5.323885 4.545117 2.791439 3.903349 2.398981 2.396814 1.385761 6.939177 4.541388 7.580653 3.768585 1.392530 0.000000 10.025277 7.262210 5.559455 5.430887 5.899344 2.194463 4.097382 1.390709 3.572545 4.611336 6.419901 5.489512 7.793001 6.319864 6.313169 7.688361 1.359263 8.555554 2.149810 6.029073 7.672973 8.264496 0.000000 7.347787 6.784267 6.096758 5.126598 2.027053 2.787262 3.142987 4.189656 2.130090 1.094142 3.284131 3.679287 4.425134 4.900500 3.676933 5.830100 4.137146 5.751051 2.912963 5.593330 4.844353 5.789242 4.776534 0.000000 7.789929 6.180559 5.719887 4.254033 2.065976 2.617022 3.267537 3.937497 2.142964 1.096104 2.532829 3.954904 3.999676 4.825210 4.471230 5.886743 3.945174 4.994984 2.688310 5.101341 5.601701 6.202494 4.534579 1.769203 0.000000 6.900482 5.525011 5.958974 4.053965 2.076550 4.667671 4.294354 6.226999 3.734171 2.712054 1.097614 4.286321 2.172887 4.591825 4.777118 5.253548 5.829868 2.859620 5.037588 4.880170 5.426712 5.620377 6.634416 3.532733 2.419201 0.000000 5.962642 3.857925 4.199161 2.353266 2.084368 3.924088 2.973068 5.835531 2.850845 2.590201 1.093534 2.902223 2.157804 2.978072 3.775712 3.840896 4.830002 2.691913 4.736240 3.115298 4.495916 4.501059 5.870464 3.642569 2.676545 1.770405 0.000000 5.274017 5.770944 6.636995 5.127689 2.701911 6.300596 5.167195 8.155196 5.026696 4.051950 2.145801 4.476118 1.094849 4.587646 4.407536 4.580850 7.444454 2.170775 6.884341 5.388852 4.417407 4.483580 8.450805 4.589021 4.333820 2.457625 3.055003 0.000000 3.869226 4.331610 5.153829 4.020090 2.552222 5.690349 4.037953 7.788617 4.307938 3.846410 2.134237 3.050008 1.092812 2.945446 3.072849 2.825607 6.630509 2.159116 6.582163 3.930345 2.975399 2.826185 7.806853 4.504784 4.412089 3.055123 2.543344 1.760896 0.000000 4.876969 5.758276 5.056693 5.015357 2.991791 4.151962 2.660622 6.115801 3.012585 3.200073 4.110440 2.144190 4.444392 3.391572 1.082757 3.870924 4.937082 5.762950 5.063810 4.664466 2.144250 3.381687 6.041407 3.119430 4.294353 5.011636 4.268152 4.796063 3.767476 0.000000 2.860587 2.337337 3.574578 3.770563 5.234070 6.757459 4.579041 8.943110 5.579932 6.035555 4.809805 3.416649 4.201333 2.154103 3.868947 1.080776 7.070848 4.136753 8.027810 2.696216 3.399735 2.146452 8.415193 6.791837 6.674894 5.801805 4.376491 5.076673 3.406156 4.951695 0.000000 8.202714 5.340803 3.441381 3.860466 5.213094 2.162906 2.589332 3.320231 2.802556 4.281291 5.607261 3.840107 6.731049 4.447236 4.848518 5.787107 1.075067 7.394467 3.244325 4.104227 6.090445 6.476568 2.231193 4.718879 4.559638 6.142119 4.876530 7.555920 6.520385 4.875403 6.448797 0.000000 5.215161 3.325346 4.868009 3.247869 4.047649 6.333043 4.918750 8.279098 5.208456 4.992672 2.791933 4.263717 2.173655 3.511857 4.963958 3.557976 7.043590 1.094883 7.233905 3.518808 5.012238 4.352531 8.167060 5.957810 5.116900 3.276785 2.518431 3.080570 2.494349 5.784322 3.494858 6.841413 0.000000 6.378208 5.037559 6.393026 4.502165 4.135186 6.851027 5.863758 8.580314 5.791445 5.129961 2.771509 5.376276 2.182386 4.968664 5.901728 5.083417 7.776399 1.094700 7.469855 5.073013 6.015525 5.607930 8.740986 6.008192 5.010719 2.678128 2.989333 2.552542 3.078193 6.517698 5.153468 7.799910 1.770447 0.000000 4.956445 4.791287 6.388453 4.930586 4.567140 7.571670 6.104043 9.535780 6.324566 5.794802 3.470258 5.236545 2.174383 4.626680 5.517181 4.252511 8.443148 1.093026 8.381258 5.028385 5.227003 4.578522 9.563595 6.589476 5.988714 3.834104 3.720913 2.498432 2.517262 6.278310 4.180914 8.304093 1.768709 1.767765 0.000000 9.430421 7.687631 6.646054 5.661403 4.001805 2.164676 4.072530 2.121226 2.843565 2.633428 4.754709 5.184738 6.197261 6.273478 5.627321 7.479996 3.253734 7.224666 1.076995 6.452880 6.942214 7.751773 3.197854 2.442790 2.260844 4.658712 4.736700 6.501986 6.460816 5.134994 8.342132 4.232774 7.247289 7.246053 8.221336 0.000000 2.875865 6.016712 5.975871 6.089779 4.381839 6.478787 4.580776 8.543618 5.199902 5.194385 5.085927 3.408087 4.620588 3.871648 2.145727 3.401021 7.189934 5.738253 7.460363 5.372759 1.082540 2.155090 8.392400 5.242691 6.225672 6.077715 5.370310 4.811980 3.624782 2.473469 4.292500 6.928709 5.857153 6.699935 5.817592 7.474043 0.000000 10.846057 7.865888 6.049591 6.136879 6.956850 3.249508 4.984820 2.160402 4.593461 5.684770 7.431936 6.357647 8.790424 7.102104 7.210693 8.468472 2.191978 9.487032 3.173163 6.690059 8.548907 9.096438 1.078372 5.844105 5.589917 7.644807 6.820846 9.483947 8.784198 6.960422 9.143730 2.746392 9.032157 9.668295 10.494246 4.181511 9.277733 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3748198 0.1531175 0.1437082 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= 618 618 618 618 618 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 2190.5278724395 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 -0.0431063508 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 2155.4519476744 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 -0.0408163546 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 2186.2773717618 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 -0.0426144531 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 2185.5435651502 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 -0.0426484985 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 2189.6635465987 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 -0.0430988127 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 2188.3280133018 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 -0.0429563671 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 2190.3750466352 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 -0.0432456776 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 2194.1595946366 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 -0.0437754025 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 2195.6082672509 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 -0.0440080846 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 2205.4544760229 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 -0.0456545494 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 2202.1544746273 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 -0.0454845316 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 2201.6708267203 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 -0.0454389159 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 2205.6679121653 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 -0.0461655336 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 2201.9613426943 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 -0.0455185952 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 2201.9535438948 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 -0.0456236997 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 2200.9957755099 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 -0.0457516388 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 2200.8131713858 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 -0.0458012509 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 2196.9207395117 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 -0.0453008243 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 2197.6100197269 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 -0.0453156956 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 2193.8608338679 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 -0.0454198685 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 2197.2588766176 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 -0.0458439123 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 2194.7499098790 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 -0.0456600663 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 2198.3564963492 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 -0.0460891061 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 2197.0854915888 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 -0.0458485887 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 2198.4684445771 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 -0.0459509650 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 2198.6748629192 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 -0.0459630626 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 2198.6180023517 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 -0.0459566588 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 2198.9358180269 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 -0.0459811395 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 2199.2155109439 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 -0.0460083052 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 2199.2788399950 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 -0.0460124851 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 2199.3180113497 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 -0.0460173370 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 2199.2913029955 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 -0.0460139125 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= 1.17D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.62D-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= 618 618 618 618 618 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.68918143163 -1579.88718550267 -0.198004071036 -1580.16528417470 -0.278098672030 -1580.18970087879 -0.024416704096 -1580.20142302937 -0.011722150580 -1580.20190532524 -0.000482295870 -1580.20196198565 -0.000056660408 -1580.20196875121 -0.000006765563 -1580.20196904089 -0.000000289679 -1580.20196910645 -0.000000065555 -1580.20196911131 -0.000000004865 -1580.20196911171 -0.000000000399 -1580.20196911193 -0.000000000215 -1580.20196911186 0.000000000069 -1580.20196911197 -0.000000000117 -1580.20196911 15 1.575517917489e+03 -8.115200650257e+03 2.760256224579e+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. -7.45518224e-01 1.75634449e+00 -5.21743911e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012548379 0.007604846 0.002344047 -0.010409175 -0.003064135 0.011276519 0.002633923 -0.015438917 -0.007191012 0.014404615 0.002747678 0.007524708 -0.006884559 0.003311897 -0.004043394 -0.001412053 0.002077339 0.000979736 -0.004340306 -0.005385099 -0.005402531 0.014754239 -0.005927205 -0.000140290 0.003794210 0.004282977 0.003247907 0.009117545 -0.005702464 -0.000752682 0.001663870 0.006439308 0.009826087 -0.001022127 0.000588827 -0.000722695 -0.002351835 0.000270790 -0.001127127 -0.002265512 0.000163844 -0.000228247 0.001062761 0.001553944 -0.005220136 -0.003507654 -0.001101310 0.004506259 -0.006488111 -0.006202033 -0.006122162 -0.000818288 0.002465045 0.002794519 0.004369488 0.012572303 0.009906478 -0.005363242 0.011397794 -0.006417553 -0.000395750 0.003799231 -0.004019815 0.006549265 -0.003826109 -0.000999514 0.000037977 -0.011001635 -0.007467871 -0.000410351 0.001564093 -0.000694001 -0.001624678 -0.000095195 0.000871073 0.001218451 0.000221899 -0.001491449 -0.000455901 -0.001932536 -0.000312440 0.000737277 0.000323994 -0.001724122 -0.000576431 -0.001556966 -0.000256688 0.001257748 -0.000067646 -0.000383744 0.000723972 -0.001124816 0.000825902 -0.000264270 0.000507276 0.000358734 0.000177587 -0.001704537 0.001629926 0.001950586 0.001104225 -0.000342748 -0.002037748 0.001191224 -0.000112145 -0.000516093 -0.000439231 -0.000182232 -0.000714547 0.000894673 -0.000360278 -0.000046504 -0.000513370 -0.000377018 0.015438917 0.004905260 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20854141291 -1580.20854279743 -0.000001384520 -1580.20854280441 -0.000000006981 -1580.20854281696 -0.000000012547 -1580.20854281722 -0.000000000260 -1580.20854281768 -0.000000000462 -1580.20854281746 0.000000000221 -1580.20854281756 -0.000000000100 -1580.20854282 8 1.574841727842e+03 -8.114199033314e+03 2.759893304883e+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) PT286005.700S Mon Dec 13 08:22:56 2021 -5.08458246e-01 1.62249453e+00 -1.01488440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2085428 2.796E-9 5.558E-6 -9.2788473,0.9284412,8.3504061,12.3854082,4.229821,-1.0878242 C01 [X(C15H15Cl1F3N3O1)] 0.3383222 1.6608821 -0.1683065 0.000003367 0.000002239 0.000000165 0.000010846 0.000000910 -0.000012406 0.000001329 -0.000006046 -0.000003153 0.000008978 -0.000000364 0.000000976 -0.000005464 0.000000140 0.000007379 -0.000008063 0.000012408 -0.000007121 0.000007825 0.000010422 0.000004519 -0.000003447 0.000000825 0.000001165 -0.000004961 -0.000017527 0.000001149 0.000006714 -0.000006204 -0.000009705 -0.000000213 0.000002060 -0.000000759 -0.000007469 0.000005186 0.000002329 0.000004797 -0.000002263 0.000001127 0.000009854 -0.000007876 0.000000068 0.000000856 0.000003857 -0.000003715 -0.000003938 0.000009400 -0.000002632 -0.000002843 -0.000005423 0.000003757 0.000003938 0.000001449 -0.000000354 0.000003422 -0.000009299 0.000001513 -0.000027348 0.000010597 0.000013867 0.000008573 -0.000002111 -0.000001658 -0.000006148 0.000001374 0.000009422 -0.000003391 -0.000001590 -0.000004384 -0.000002532 -0.000000627 -0.000000392 -0.000001185 0.000000970 0.000001047 0.000001861 -0.000001078 0.000001422 0.000000892 -0.000001179 -0.000002565 0.000003772 0.000000218 -0.000001311 0.000000458 0.000001563 0.000001337 -0.000000903 0.000000258 0.000001445 0.000001134 0.000001347 0.000002594 -0.000001644 -0.000001697 -0.000002801 0.000001764 -0.000000387 0.000000305 0.000002243 -0.000000583 0.000000564 0.000002424 0.000001454 -0.000000061 0.000000039 -0.000002759 -0.000003860 -0.000001718 0.000002739 0.000001752 -0.000003816 -0.000002404 -0.000001025 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-DEPAZ14 PAULAPLA Optimization triflumizole_E CONF50 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 CONF50 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/CONF50/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 1.7638 1.3536 1.3627 1.3574 1.4062 1.4419 1.4183 1.394 1.3802 1.2696 1.3958 1.3098 1.3907 1.5286 1.0941 1.0961 1.518 1.0976 1.0935 1.4079 1.4017 1.5297 1.0948 1.0928 1.3957 1.503 1.3863 1.0828 1.3858 1.0808 1.3593 1.0751 1.0949 1.0947 1.093 1.077 1.3925 1.0825 1.0784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 114.1392 125.9112 127.7152 106.3328 126.5273 105.4755 116.082 113.7182 130.1984 114.6601 107.676 110.6939 107.4601 108.339 107.7561 108.5331 108.9554 109.8278 111.3336 110.3756 107.7981 119.9674 121.2787 118.3601 111.3854 109.3506 108.5657 110.5111 109.7109 107.2054 120.7366 120.3404 118.9037 121.1767 118.7561 120.0613 119.1911 120.3405 120.4683 105.6902 121.794 132.5101 110.7377 111.446 110.9071 107.9143 107.8801 107.8093 111.8102 123.0366 125.147 106.1532 106.1059 112.5432 105.8837 111.8919 113.6885 119.2062 120.2182 120.5703 119.2374 119.5107 121.2518 110.6897 121.5717 127.7381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 82.2752 -158.1989 -40.6482 -170.7214 67.8903 -49.9752 -6.2297 173.3915 171.1229 -9.256 178.154 -2.614 0.3361 179.5681 -177.9044 1.2255 -0.1386 178.9913 -175.8045 4.6496 -122.3111 65.0105 -0.1153 -179.2233 0.3401 -179.42 -169.7173 70.6363 -45.5352 9.8372 -109.8091 134.0193 170.6437 -66.9205 49.738 -69.4401 52.9956 169.6542 50.2369 172.6726 -70.6688 -176.1275 2.2572 -3.2373 175.1474 175.1852 -5.6938 2.3924 -178.4865 -62.0467 58.0924 178.213 176.1884 -63.6725 56.448 58.1862 178.3253 -61.5541 1.7494 -178.3821 -176.6582 3.2102 172.3221 -68.243 51.6505 -9.2638 110.1711 -129.9354 -0.0691 179.0923 -179.1788 -0.0174 -179.2831 0.6629 0.8485 -179.2054 -0.4216 179.3198 -179.5361 0.2054 178.4432 -1.5027 -0.7151 179.339 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00120 0.00248 0.00322 0.00341 0.00460 0.00657 0.00774 0.01178 0.01371 0.01575 0.01755 0.01790 0.01974 0.02051 0.02447 0.02541 0.02616 0.02697 0.02808 0.02981 0.03458 0.03686 0.03942 0.04355 0.04495 0.04553 0.05052 0.05204 0.05876 0.05899 0.06469 0.06653 0.06906 0.09780 0.10019 0.10558 0.10721 0.10894 0.11072 0.11250 0.11992 0.12041 0.12059 0.12208 0.12495 0.12992 0.13848 0.14286 0.15427 0.15496 0.15962 0.16992 0.18243 0.18698 0.19042 0.19464 0.20002 0.20501 0.21798 0.22629 0.22929 0.23482 0.23666 0.23888 0.24284 0.24443 0.25016 0.26540 0.28832 0.29172 0.30636 0.30712 0.30974 0.31868 0.31977 0.32594 0.32779 0.32894 0.33006 0.33195 0.33484 0.33906 0.34099 0.35285 0.35679 0.35954 0.36174 0.36434 0.36712 0.37220 0.37675 0.38484 0.38994 0.39417 0.40575 0.41941 0.43031 0.44231 0.45234 0.46371 0.46813 0.46863 0.48627 0.50844 0.51490 0.57543 0.77213 1.45021 Angle between quadratic step and forces= 70.86 degrees. 1 2 0.00018793 0.00000003 0.00000001 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 3.33308 2.55791 2.57505 2.56507 2.65737 2.72482 2.68022 2.63427 2.60829 2.39920 2.63766 2.47514 2.62806 2.88857 2.06763 2.07134 2.86863 2.07419 2.06648 2.66061 2.64890 2.89068 2.06897 2.06511 2.63757 2.84028 2.61963 2.04611 2.61871 2.04237 2.56864 2.03158 2.06903 2.06868 2.06552 2.03523 2.63150 2.04570 2.03783 1.99210 2.19756 2.22905 1.85586 2.20832 1.84090 2.02601 1.98476 2.27239 2.00120 1.87930 1.93197 1.87553 1.89087 1.88070 1.89426 1.90163 1.91686 1.94314 1.92642 1.88143 2.09383 2.11671 2.06577 1.94404 1.90853 1.89483 1.92878 1.91482 1.87109 2.10725 2.10034 2.07526 2.11493 2.07269 2.09547 2.08028 2.10034 2.10257 1.84464 2.12571 2.31274 1.93274 1.94510 1.93569 1.88346 1.88286 1.88163 1.95146 2.14739 2.18423 1.85272 1.85190 1.96425 1.84802 1.95288 1.98424 2.08054 2.09820 2.10435 2.08109 2.08586 2.11624 1.93190 2.12183 2.22945 1.43597 -2.76109 -0.70944 -2.97965 1.18491 -0.87223 -0.10873 3.02625 2.98666 -0.16155 3.10937 -0.04562 0.00587 3.13405 -3.10502 0.02139 -0.00242 3.12399 -3.06837 0.08115 -2.13473 1.13465 -0.00201 -3.12804 0.00594 -3.13147 -2.96213 1.23284 -0.79474 0.17169 -1.91653 2.33908 2.97830 -1.16798 0.86809 -1.21196 0.92495 2.96102 0.87680 3.01371 -1.23340 -3.07400 0.03940 -0.05650 3.05690 3.05756 -0.09938 0.04176 -3.11518 -1.08292 1.01390 3.11040 3.07507 -1.11130 0.98520 1.01554 3.11236 -1.07432 0.03053 -3.11336 -3.08327 0.05603 3.00759 -1.19107 0.90147 -0.16168 1.92285 -2.26780 -0.00121 3.12575 -3.12726 -0.00030 -3.12908 0.01157 0.01481 -3.12772 -0.00736 3.12972 -3.13350 0.00358 3.11442 -0.02623 -0.01248 3.13006 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -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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0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00019 -0.00019 -0.00018 -0.00008 -0.00008 -0.00008 -0.00005 -0.00005 0.00024 0.00025 0.00021 0.00027 -0.00003 0.00002 -0.00022 -0.00030 0.00003 -0.00005 0.00005 0.00004 -0.00023 -0.00023 -0.00001 0.00007 -0.00002 0.00001 0.00013 0.00015 0.00008 0.00013 0.00016 0.00008 0.00006 0.00008 0.00006 0.00007 0.00009 0.00007 0.00007 0.00009 0.00008 -0.00005 -0.00002 -0.00005 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00003 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00004 0.00002 0.00001 -0.00001 0.00016 0.00020 0.00014 0.00019 0.00023 0.00017 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00003 -0.00006 -0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00008 0.00003 0.00005 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00005 0.00000 0.00002 0.00003 -0.00005 -0.00004 -0.00001 -0.00004 0.00002 0.00004 0.00004 -0.00003 0.00002 -0.00001 -0.00000 0.00002 -0.00000 -0.00004 0.00002 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00019 -0.00019 -0.00018 -0.00008 -0.00008 -0.00008 -0.00005 -0.00005 0.00024 0.00025 0.00021 0.00027 -0.00003 0.00002 -0.00022 -0.00030 0.00003 -0.00005 0.00005 0.00004 -0.00023 -0.00023 -0.00001 0.00007 -0.00002 0.00001 0.00013 0.00015 0.00008 0.00013 0.00016 0.00008 0.00006 0.00008 0.00006 0.00007 0.00009 0.00007 0.00007 0.00009 0.00008 -0.00005 -0.00002 -0.00005 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00003 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00004 0.00002 0.00001 -0.00001 0.00016 0.00020 0.00014 0.00019 0.00023 0.00017 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00003 -0.00006 -0.00000 -0.00002 0.00000 -0.00002 3.33306 2.55784 2.57508 2.56512 2.65739 2.72480 2.68019 2.63429 2.60830 2.39918 2.63765 2.47513 2.62806 2.88858 2.06762 2.07133 2.86862 2.07420 2.06648 2.66060 2.64891 2.89067 2.06897 2.06512 2.63759 2.84027 2.61962 2.04611 2.61869 2.04237 2.56863 2.03158 2.06903 2.06868 2.06552 2.03523 2.63152 2.04571 2.03783 1.99213 2.19756 2.22908 1.85585 2.20837 1.84090 2.02604 1.98478 2.27234 2.00116 1.87929 1.93193 1.87555 1.89091 1.88074 1.89423 1.90165 1.91685 1.94314 1.92643 1.88143 2.09379 2.11673 2.06579 1.94407 1.90851 1.89484 1.92880 1.91480 1.87108 2.10724 2.10034 2.07526 2.11491 2.07269 2.09548 2.08027 2.10032 2.10258 1.84464 2.12572 2.31273 1.93273 1.94512 1.93568 1.88346 1.88286 1.88163 1.95146 2.14739 2.18422 1.85274 1.85191 1.96428 1.84799 1.95288 1.98421 2.08055 2.09822 2.10432 2.08111 2.08584 2.11624 1.93190 2.12183 2.22945 1.43579 -2.76128 -0.70962 -2.97973 1.18483 -0.87232 -0.10878 3.02620 2.98690 -0.16130 3.10959 -0.04535 0.00583 3.13408 -3.10524 0.02109 -0.00239 3.12394 -3.06832 0.08119 -2.13496 1.13442 -0.00202 -3.12796 0.00592 -3.13146 -2.96200 1.23299 -0.79466 0.17183 -1.91637 2.33916 2.97835 -1.16791 0.86815 -1.21189 0.92504 2.96109 0.87687 3.01380 -1.23333 -3.07405 0.03938 -0.05655 3.05688 3.05757 -0.09936 0.04177 -3.11516 -1.08290 1.01392 3.11043 3.07508 -1.11127 0.98523 1.01557 3.11240 -1.07428 0.03058 -3.11333 -3.08326 0.05602 3.00775 -1.19086 0.90161 -0.16149 1.92308 -2.26763 -0.00119 3.12576 -3.12724 -0.00029 -3.12911 0.01156 0.01480 -3.12771 -0.00733 3.12973 -3.13353 0.00352 3.11442 -0.02625 -0.01248 3.13004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000978 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.378719e-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 1.7638 1.3536 1.3627 1.3574 1.4062 1.4419 1.4183 1.394 1.3802 1.2696 1.3958 1.3098 1.3907 1.5286 1.0941 1.0961 1.518 1.0976 1.0935 1.4079 1.4017 1.5297 1.0948 1.0928 1.3957 1.503 1.3863 1.0828 1.3858 1.0808 1.3593 1.0751 1.0949 1.0947 1.093 1.077 1.3925 1.0825 1.0784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 114.1392 125.9112 127.7152 106.3328 126.5273 105.4755 116.082 113.7182 130.1984 114.6601 107.676 110.6939 107.4601 108.339 107.7561 108.5331 108.9554 109.8278 111.3336 110.3756 107.7981 119.9674 121.2787 118.3601 111.3854 109.3506 108.5657 110.5111 109.7109 107.2054 120.7366 120.3404 118.9037 121.1767 118.7561 120.0613 119.1911 120.3405 120.4683 105.6902 121.794 132.5101 110.7377 111.446 110.9071 107.9143 107.8801 107.8093 111.8102 123.0366 125.147 106.1532 106.1059 112.5432 105.8837 111.8919 113.6885 119.2062 120.2182 120.5703 119.2374 119.5107 121.2518 110.6897 121.5717 127.7381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 82.2752 -158.1989 -40.6482 -170.7214 67.8903 -49.9752 -6.2297 173.3915 171.1229 -9.256 178.154 -2.614 0.3361 179.5681 -177.9044 1.2255 -0.1386 178.9913 -175.8045 4.6496 -122.3111 65.0105 -0.1153 -179.2233 0.3401 -179.42 -169.7173 70.6363 -45.5352 9.8372 -109.8091 134.0193 170.6437 -66.9205 49.738 -69.4401 52.9956 169.6542 50.2369 172.6726 -70.6688 -176.1275 2.2572 -3.2373 175.1474 175.1852 -5.6938 2.3924 -178.4865 -62.0467 58.0924 178.213 176.1884 -63.6725 56.448 58.1862 178.3253 -61.5541 1.7494 -178.3821 -176.6582 3.2102 172.3221 -68.243 51.6505 -9.2638 110.1711 -129.9354 -0.0691 179.0923 -179.1788 -0.0174 -179.2831 0.6629 0.8485 -179.2054 -0.4216 179.3198 -179.5361 0.2054 178.4432 -1.5027 -0.7151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2199.2913029955 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 -0.0460139125 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.175721 0.000000 5.986116 2.171480 0.000000 6.194775 2.166583 2.170655 0.000000 5.883479 5.419178 5.349649 4.052167 0.000000 8.155598 5.956247 4.610766 4.058772 3.714623 0.000000 5.948539 4.202201 3.038571 2.840443 2.957046 2.281856 0.000000 10.369948 7.924287 6.449642 5.931540 5.583352 2.227995 4.485793 0.000000 6.821598 5.110077 4.090742 3.371210 2.471367 1.418311 1.269601 3.597496 0.000000 6.933383 5.831601 5.283720 4.103243 1.406219 2.468242 2.540387 4.195598 1.528567 0.000000 5.893398 4.729891 5.135677 3.421420 1.441910 4.341376 3.485565 6.191250 3.178986 2.390603 0.000000 4.554911 3.677011 3.057292 2.960142 2.842967 3.626386 1.395789 5.845386 2.381101 3.088714 3.265081 0.000000 4.902027 4.695699 5.590276 4.066248 2.403107 5.685715 4.387775 7.644385 4.395571 3.689359 1.518014 3.682769 0.000000 4.022061 2.377224 2.375533 2.396005 3.671001 4.615938 2.427705 6.811404 3.465303 4.138993 3.555170 1.407934 3.626905 0.000000 4.020452 4.788554 4.313281 4.312819 2.968144 4.392785 2.438189 6.524417 3.119849 3.435052 3.753672 1.401739 3.887754 2.412897 0.000000 2.723767 2.704095 3.371965 3.521728 4.379349 5.937509 3.706738 8.153049 4.703382 5.149339 4.192769 2.437023 3.731355 1.395743 2.788180 0.000000 8.697155 6.013540 4.304883 4.268024 4.948231 1.393996 2.796865 2.262168 2.504819 3.807786 5.442619 4.177988 6.716558 4.975876 5.081659 6.339993 0.000000 5.293117 4.340704 5.737753 4.071593 3.763290 6.593235 5.285030 8.504889 5.405760 4.883398 2.517487 4.594888 1.529683 4.094774 5.051392 4.054333 7.476595 0.000000 9.313820 7.209614 5.945558 5.199483 4.298348 1.380247 3.593042 1.309788 2.512326 2.900768 4.978888 4.867071 6.422451 5.903896 5.474982 7.194977 2.220464 7.369289 0.000000 5.214735 1.353589 1.362655 1.357378 4.458963 4.652507 2.866143 6.673422 3.813244 4.680972 4.025686 2.525709 4.319032 1.503012 3.797193 2.497010 4.741513 4.382960 5.942228 0.000000 2.733093 4.964181 4.928799 5.029247 3.814965 5.758443 3.706503 7.906566 4.449823 4.602321 4.372647 2.428669 4.001540 2.789118 1.386251 2.421103 6.413709 5.036140 6.840774 4.290498 0.000000 1.763788 4.089554 4.536866 4.693218 4.422384 6.399380 4.184756 8.615726 5.082360 5.323885 4.545117 2.791439 3.903349 2.398981 2.396814 1.385761 6.939177 4.541388 7.580653 3.768585 1.392530 0.000000 10.025277 7.262210 5.559455 5.430887 5.899344 2.194463 4.097382 1.390709 3.572545 4.611336 6.419901 5.489512 7.793001 6.319864 6.313169 7.688361 1.359263 8.555554 2.149810 6.029073 7.672973 8.264496 0.000000 7.347787 6.784267 6.096758 5.126598 2.027053 2.787262 3.142987 4.189656 2.130090 1.094142 3.284131 3.679287 4.425134 4.900500 3.676933 5.830100 4.137146 5.751051 2.912963 5.593330 4.844353 5.789242 4.776534 0.000000 7.789929 6.180559 5.719887 4.254033 2.065976 2.617022 3.267537 3.937497 2.142964 1.096104 2.532829 3.954904 3.999676 4.825210 4.471230 5.886743 3.945174 4.994984 2.688310 5.101341 5.601701 6.202494 4.534579 1.769203 0.000000 6.900482 5.525011 5.958974 4.053965 2.076550 4.667671 4.294354 6.226999 3.734171 2.712054 1.097614 4.286321 2.172887 4.591825 4.777118 5.253548 5.829868 2.859620 5.037588 4.880170 5.426712 5.620377 6.634416 3.532733 2.419201 0.000000 5.962642 3.857925 4.199161 2.353266 2.084368 3.924088 2.973068 5.835531 2.850845 2.590201 1.093534 2.902223 2.157804 2.978072 3.775712 3.840896 4.830002 2.691913 4.736240 3.115298 4.495916 4.501059 5.870464 3.642569 2.676545 1.770405 0.000000 5.274017 5.770944 6.636995 5.127689 2.701911 6.300596 5.167195 8.155196 5.026696 4.051950 2.145801 4.476118 1.094849 4.587646 4.407536 4.580850 7.444454 2.170775 6.884341 5.388852 4.417407 4.483580 8.450805 4.589021 4.333820 2.457625 3.055003 0.000000 3.869226 4.331610 5.153829 4.020090 2.552222 5.690349 4.037953 7.788617 4.307938 3.846410 2.134237 3.050008 1.092812 2.945446 3.072849 2.825607 6.630509 2.159116 6.582163 3.930345 2.975399 2.826185 7.806853 4.504784 4.412089 3.055123 2.543344 1.760896 0.000000 4.876969 5.758276 5.056693 5.015357 2.991791 4.151962 2.660622 6.115801 3.012585 3.200073 4.110440 2.144190 4.444392 3.391572 1.082757 3.870924 4.937082 5.762950 5.063810 4.664466 2.144250 3.381687 6.041407 3.119430 4.294353 5.011636 4.268152 4.796063 3.767476 0.000000 2.860587 2.337337 3.574578 3.770563 5.234070 6.757459 4.579041 8.943110 5.579932 6.035555 4.809805 3.416649 4.201333 2.154103 3.868947 1.080776 7.070848 4.136753 8.027810 2.696216 3.399735 2.146452 8.415193 6.791837 6.674894 5.801805 4.376491 5.076673 3.406156 4.951695 0.000000 8.202714 5.340803 3.441381 3.860466 5.213094 2.162906 2.589332 3.320231 2.802556 4.281291 5.607261 3.840107 6.731049 4.447236 4.848518 5.787107 1.075067 7.394467 3.244325 4.104227 6.090445 6.476568 2.231193 4.718879 4.559638 6.142119 4.876530 7.555920 6.520385 4.875403 6.448797 0.000000 5.215161 3.325346 4.868009 3.247869 4.047649 6.333043 4.918750 8.279098 5.208456 4.992672 2.791933 4.263717 2.173655 3.511857 4.963958 3.557976 7.043590 1.094883 7.233905 3.518808 5.012238 4.352531 8.167060 5.957810 5.116900 3.276785 2.518431 3.080570 2.494349 5.784322 3.494858 6.841413 0.000000 6.378208 5.037559 6.393026 4.502165 4.135186 6.851027 5.863758 8.580314 5.791445 5.129961 2.771509 5.376276 2.182386 4.968664 5.901728 5.083417 7.776399 1.094700 7.469855 5.073013 6.015525 5.607930 8.740986 6.008192 5.010719 2.678128 2.989333 2.552542 3.078193 6.517698 5.153468 7.799910 1.770447 0.000000 4.956445 4.791287 6.388453 4.930586 4.567140 7.571670 6.104043 9.535780 6.324566 5.794802 3.470258 5.236545 2.174383 4.626680 5.517181 4.252511 8.443148 1.093026 8.381258 5.028385 5.227003 4.578522 9.563595 6.589476 5.988714 3.834104 3.720913 2.498432 2.517262 6.278310 4.180914 8.304093 1.768709 1.767765 0.000000 9.430421 7.687631 6.646054 5.661403 4.001805 2.164676 4.072530 2.121226 2.843565 2.633428 4.754709 5.184738 6.197261 6.273478 5.627321 7.479996 3.253734 7.224666 1.076995 6.452880 6.942214 7.751773 3.197854 2.442790 2.260844 4.658712 4.736700 6.501986 6.460816 5.134994 8.342132 4.232774 7.247289 7.246053 8.221336 0.000000 2.875865 6.016712 5.975871 6.089779 4.381839 6.478787 4.580776 8.543618 5.199902 5.194385 5.085927 3.408087 4.620588 3.871648 2.145727 3.401021 7.189934 5.738253 7.460363 5.372759 1.082540 2.155090 8.392400 5.242691 6.225672 6.077715 5.370310 4.811980 3.624782 2.473469 4.292500 6.928709 5.857153 6.699935 5.817592 7.474043 0.000000 10.846057 7.865888 6.049591 6.136879 6.956850 3.249508 4.984820 2.160402 4.593461 5.684770 7.431936 6.357647 8.790424 7.102104 7.210693 8.468472 2.191978 9.487032 3.173163 6.690059 8.548907 9.096438 1.078372 5.844105 5.589917 7.644807 6.820846 9.483947 8.784198 6.960422 9.143730 2.746392 9.032157 9.668295 10.494246 4.181511 9.277733 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3748198 0.1531175 0.1437082 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= 1.17D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.62D-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= 618 618 618 618 618 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20854281746 -1580.20854282 1 1.574841727486e+03 -8.114199027526e+03 2.759893299451e+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. 11752 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= 3.34D+02 8.77D+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= 4.81D+01 1.04D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.55D-01 7.18D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.75D-03 6.84D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 8.28D-06 3.02D-04. 105 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.84D-08 8.98D-06. 45 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.76D-11 4.97D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.21D-14 2.16D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 7.60D-17 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 724 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 429.102 10.928 268.475 13.452 -20.220 245.145 428.293 13.311 288.283 13.054 -26.387 260.253 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT93487.600S Mon Dec 13 09:27:58 2021 -5.08457403e-01 1.62249445e+00 -1.01488532e-01 4.29101577e+02 1.09277894e+01 2.68474881e+02 1.34522058e+01 -2.02195028e+01 2.45145279e+02 -6.1394 -0.0022 -0.0018 -0.0007 3.1927 14.1393 20.2188 28.8787 38.6707 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 19.6791 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-0.000000584 0.000000566 0.000002423 0.000001454 -0.000000060 0.000000037 -0.000002743 -0.000003858 -0.000001717 0.000002736 0.000001755 -0.000003825 -0.000002398 -0.000001023 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/CONF50/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 CONF50 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 2199.2913029955 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 -0.0460139125 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.175721 0.000000 5.986116 2.171480 0.000000 6.194775 2.166583 2.170655 0.000000 5.883479 5.419178 5.349649 4.052167 0.000000 8.155598 5.956247 4.610766 4.058772 3.714623 0.000000 5.948539 4.202201 3.038571 2.840443 2.957046 2.281856 0.000000 10.369948 7.924287 6.449642 5.931540 5.583352 2.227995 4.485793 0.000000 6.821598 5.110077 4.090742 3.371210 2.471367 1.418311 1.269601 3.597496 0.000000 6.933383 5.831601 5.283720 4.103243 1.406219 2.468242 2.540387 4.195598 1.528567 0.000000 5.893398 4.729891 5.135677 3.421420 1.441910 4.341376 3.485565 6.191250 3.178986 2.390603 0.000000 4.554911 3.677011 3.057292 2.960142 2.842967 3.626386 1.395789 5.845386 2.381101 3.088714 3.265081 0.000000 4.902027 4.695699 5.590276 4.066248 2.403107 5.685715 4.387775 7.644385 4.395571 3.689359 1.518014 3.682769 0.000000 4.022061 2.377224 2.375533 2.396005 3.671001 4.615938 2.427705 6.811404 3.465303 4.138993 3.555170 1.407934 3.626905 0.000000 4.020452 4.788554 4.313281 4.312819 2.968144 4.392785 2.438189 6.524417 3.119849 3.435052 3.753672 1.401739 3.887754 2.412897 0.000000 2.723767 2.704095 3.371965 3.521728 4.379349 5.937509 3.706738 8.153049 4.703382 5.149339 4.192769 2.437023 3.731355 1.395743 2.788180 0.000000 8.697155 6.013540 4.304883 4.268024 4.948231 1.393996 2.796865 2.262168 2.504819 3.807786 5.442619 4.177988 6.716558 4.975876 5.081659 6.339993 0.000000 5.293117 4.340704 5.737753 4.071593 3.763290 6.593235 5.285030 8.504889 5.405760 4.883398 2.517487 4.594888 1.529683 4.094774 5.051392 4.054333 7.476595 0.000000 9.313820 7.209614 5.945558 5.199483 4.298348 1.380247 3.593042 1.309788 2.512326 2.900768 4.978888 4.867071 6.422451 5.903896 5.474982 7.194977 2.220464 7.369289 0.000000 5.214735 1.353589 1.362655 1.357378 4.458963 4.652507 2.866143 6.673422 3.813244 4.680972 4.025686 2.525709 4.319032 1.503012 3.797193 2.497010 4.741513 4.382960 5.942228 0.000000 2.733093 4.964181 4.928799 5.029247 3.814965 5.758443 3.706503 7.906566 4.449823 4.602321 4.372647 2.428669 4.001540 2.789118 1.386251 2.421103 6.413709 5.036140 6.840774 4.290498 0.000000 1.763788 4.089554 4.536866 4.693218 4.422384 6.399380 4.184756 8.615726 5.082360 5.323885 4.545117 2.791439 3.903349 2.398981 2.396814 1.385761 6.939177 4.541388 7.580653 3.768585 1.392530 0.000000 10.025277 7.262210 5.559455 5.430887 5.899344 2.194463 4.097382 1.390709 3.572545 4.611336 6.419901 5.489512 7.793001 6.319864 6.313169 7.688361 1.359263 8.555554 2.149810 6.029073 7.672973 8.264496 0.000000 7.347787 6.784267 6.096758 5.126598 2.027053 2.787262 3.142987 4.189656 2.130090 1.094142 3.284131 3.679287 4.425134 4.900500 3.676933 5.830100 4.137146 5.751051 2.912963 5.593330 4.844353 5.789242 4.776534 0.000000 7.789929 6.180559 5.719887 4.254033 2.065976 2.617022 3.267537 3.937497 2.142964 1.096104 2.532829 3.954904 3.999676 4.825210 4.471230 5.886743 3.945174 4.994984 2.688310 5.101341 5.601701 6.202494 4.534579 1.769203 0.000000 6.900482 5.525011 5.958974 4.053965 2.076550 4.667671 4.294354 6.226999 3.734171 2.712054 1.097614 4.286321 2.172887 4.591825 4.777118 5.253548 5.829868 2.859620 5.037588 4.880170 5.426712 5.620377 6.634416 3.532733 2.419201 0.000000 5.962642 3.857925 4.199161 2.353266 2.084368 3.924088 2.973068 5.835531 2.850845 2.590201 1.093534 2.902223 2.157804 2.978072 3.775712 3.840896 4.830002 2.691913 4.736240 3.115298 4.495916 4.501059 5.870464 3.642569 2.676545 1.770405 0.000000 5.274017 5.770944 6.636995 5.127689 2.701911 6.300596 5.167195 8.155196 5.026696 4.051950 2.145801 4.476118 1.094849 4.587646 4.407536 4.580850 7.444454 2.170775 6.884341 5.388852 4.417407 4.483580 8.450805 4.589021 4.333820 2.457625 3.055003 0.000000 3.869226 4.331610 5.153829 4.020090 2.552222 5.690349 4.037953 7.788617 4.307938 3.846410 2.134237 3.050008 1.092812 2.945446 3.072849 2.825607 6.630509 2.159116 6.582163 3.930345 2.975399 2.826185 7.806853 4.504784 4.412089 3.055123 2.543344 1.760896 0.000000 4.876969 5.758276 5.056693 5.015357 2.991791 4.151962 2.660622 6.115801 3.012585 3.200073 4.110440 2.144190 4.444392 3.391572 1.082757 3.870924 4.937082 5.762950 5.063810 4.664466 2.144250 3.381687 6.041407 3.119430 4.294353 5.011636 4.268152 4.796063 3.767476 0.000000 2.860587 2.337337 3.574578 3.770563 5.234070 6.757459 4.579041 8.943110 5.579932 6.035555 4.809805 3.416649 4.201333 2.154103 3.868947 1.080776 7.070848 4.136753 8.027810 2.696216 3.399735 2.146452 8.415193 6.791837 6.674894 5.801805 4.376491 5.076673 3.406156 4.951695 0.000000 8.202714 5.340803 3.441381 3.860466 5.213094 2.162906 2.589332 3.320231 2.802556 4.281291 5.607261 3.840107 6.731049 4.447236 4.848518 5.787107 1.075067 7.394467 3.244325 4.104227 6.090445 6.476568 2.231193 4.718879 4.559638 6.142119 4.876530 7.555920 6.520385 4.875403 6.448797 0.000000 5.215161 3.325346 4.868009 3.247869 4.047649 6.333043 4.918750 8.279098 5.208456 4.992672 2.791933 4.263717 2.173655 3.511857 4.963958 3.557976 7.043590 1.094883 7.233905 3.518808 5.012238 4.352531 8.167060 5.957810 5.116900 3.276785 2.518431 3.080570 2.494349 5.784322 3.494858 6.841413 0.000000 6.378208 5.037559 6.393026 4.502165 4.135186 6.851027 5.863758 8.580314 5.791445 5.129961 2.771509 5.376276 2.182386 4.968664 5.901728 5.083417 7.776399 1.094700 7.469855 5.073013 6.015525 5.607930 8.740986 6.008192 5.010719 2.678128 2.989333 2.552542 3.078193 6.517698 5.153468 7.799910 1.770447 0.000000 4.956445 4.791287 6.388453 4.930586 4.567140 7.571670 6.104043 9.535780 6.324566 5.794802 3.470258 5.236545 2.174383 4.626680 5.517181 4.252511 8.443148 1.093026 8.381258 5.028385 5.227003 4.578522 9.563595 6.589476 5.988714 3.834104 3.720913 2.498432 2.517262 6.278310 4.180914 8.304093 1.768709 1.767765 0.000000 9.430421 7.687631 6.646054 5.661403 4.001805 2.164676 4.072530 2.121226 2.843565 2.633428 4.754709 5.184738 6.197261 6.273478 5.627321 7.479996 3.253734 7.224666 1.076995 6.452880 6.942214 7.751773 3.197854 2.442790 2.260844 4.658712 4.736700 6.501986 6.460816 5.134994 8.342132 4.232774 7.247289 7.246053 8.221336 0.000000 2.875865 6.016712 5.975871 6.089779 4.381839 6.478787 4.580776 8.543618 5.199902 5.194385 5.085927 3.408087 4.620588 3.871648 2.145727 3.401021 7.189934 5.738253 7.460363 5.372759 1.082540 2.155090 8.392400 5.242691 6.225672 6.077715 5.370310 4.811980 3.624782 2.473469 4.292500 6.928709 5.857153 6.699935 5.817592 7.474043 0.000000 10.846057 7.865888 6.049591 6.136879 6.956850 3.249508 4.984820 2.160402 4.593461 5.684770 7.431936 6.357647 8.790424 7.102104 7.210693 8.468472 2.191978 9.487032 3.173163 6.690059 8.548907 9.096438 1.078372 5.844105 5.589917 7.644807 6.820846 9.483947 8.784198 6.960422 9.143730 2.746392 9.032157 9.668295 10.494246 4.181511 9.277733 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3748198 0.1531175 0.1437082 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= 1.17D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.62D-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= 618 618 618 618 618 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20854281771 -1580.20854281758 0.000000000125 -1580.20854282 2 1.574841727697e+03 -8.114199026439e+03 2.759893298152e+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. PT1399.900S Mon Dec 13 09:29:01 2021 GINC-DEPAZ14 PAULAPLA 13-Dec-2021 0 Wavefunction triflumizole_E CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2085428 RMSD=2.308e-09 Dipole=0.3383225,1.6608818,-0.1683066 Quadrupole=-9.278845,0.9284411,8.3504038,12.3854051,4.2298191,-1.0878233 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.3131482912 2.5486378241 -0.4822930746 0 -2.0284029553 -1.1002180178 2.3906628853 0 -1.2302412548 -2.4064473729 0.8505234653 0 0.0906701493 -1.0725173711 1.9402798785 0 1.5421066789 2.0462212198 -0.2014153322 0 2.8377640115 -1.333566754 -1.036120358 0 0.6546393056 -0.7059866513 -0.819377613 0 4.7927303411 -2.3168913425 -1.4546170848 0 1.8650439883 -0.3228959503 -0.8264364075 0 2.4594955732 1.0721069459 -0.6337936945 0 1.3060981513 2.0438195763 1.2210468528 0 -0.4739690748 0.108570366 -0.7146507988 0 0.141923411 2.9714779172 1.5185583924 0 -1.3924417686 -0.0936280685 0.3331098189 0 -0.800085394 1.0326803624 -1.7169186013 0 -2.5663830382 0.6576470904 0.4075795975 0 2.5905798609 -2.7034617636 -1.11037576 0 -0.3144505707 2.8450140878 2.9730889003 0 4.190656156 -1.1707970204 -1.2558234857 0 -1.1392381828 -1.1505342083 1.3713205743 0 -1.9725177925 1.7700822901 -1.6591940742 0 -2.8393942195 1.5851002414 -0.5852082546 0 3.7952991747 -3.2813758849 -1.3599024607 0 2.8570051427 1.3959157548 -1.6003753925 0 3.3006714252 0.995091232 0.0647308479 0 2.2191639597 2.3715799301 1.7345069602 0 1.0794641929 1.0283870104 1.5577225683 0 0.4340750567 4.002989943 1.2964651009 0 -0.6843789244 2.718392625 0.8496714999 0 -0.1097143737 1.1750434902 -2.5387959992 0 -3.2543989208 0.5154122287 1.2288466329 0 1.6055108526 -3.1098178268 -0.9679608862 0 -0.6710520484 1.8308730638 3.1807462365 0 0.5015867662 3.064121661 3.6691090637 0 -1.1317118419 3.5385277113 3.187165738 0 4.6709840555 -0.206992082 -1.272674246 0 -2.2019494891 2.490211423 -2.4342223146 0 4.0125766156 -4.3314156434 -1.4743234899 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/CONF50/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 CONF50 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 2199.2913029955 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 -0.0460139125 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.175721 0.000000 5.986116 2.171480 0.000000 6.194775 2.166583 2.170655 0.000000 5.883479 5.419178 5.349649 4.052167 0.000000 8.155598 5.956247 4.610766 4.058772 3.714623 0.000000 5.948539 4.202201 3.038571 2.840443 2.957046 2.281856 0.000000 10.369948 7.924287 6.449642 5.931540 5.583352 2.227995 4.485793 0.000000 6.821598 5.110077 4.090742 3.371210 2.471367 1.418311 1.269601 3.597496 0.000000 6.933383 5.831601 5.283720 4.103243 1.406219 2.468242 2.540387 4.195598 1.528567 0.000000 5.893398 4.729891 5.135677 3.421420 1.441910 4.341376 3.485565 6.191250 3.178986 2.390603 0.000000 4.554911 3.677011 3.057292 2.960142 2.842967 3.626386 1.395789 5.845386 2.381101 3.088714 3.265081 0.000000 4.902027 4.695699 5.590276 4.066248 2.403107 5.685715 4.387775 7.644385 4.395571 3.689359 1.518014 3.682769 0.000000 4.022061 2.377224 2.375533 2.396005 3.671001 4.615938 2.427705 6.811404 3.465303 4.138993 3.555170 1.407934 3.626905 0.000000 4.020452 4.788554 4.313281 4.312819 2.968144 4.392785 2.438189 6.524417 3.119849 3.435052 3.753672 1.401739 3.887754 2.412897 0.000000 2.723767 2.704095 3.371965 3.521728 4.379349 5.937509 3.706738 8.153049 4.703382 5.149339 4.192769 2.437023 3.731355 1.395743 2.788180 0.000000 8.697155 6.013540 4.304883 4.268024 4.948231 1.393996 2.796865 2.262168 2.504819 3.807786 5.442619 4.177988 6.716558 4.975876 5.081659 6.339993 0.000000 5.293117 4.340704 5.737753 4.071593 3.763290 6.593235 5.285030 8.504889 5.405760 4.883398 2.517487 4.594888 1.529683 4.094774 5.051392 4.054333 7.476595 0.000000 9.313820 7.209614 5.945558 5.199483 4.298348 1.380247 3.593042 1.309788 2.512326 2.900768 4.978888 4.867071 6.422451 5.903896 5.474982 7.194977 2.220464 7.369289 0.000000 5.214735 1.353589 1.362655 1.357378 4.458963 4.652507 2.866143 6.673422 3.813244 4.680972 4.025686 2.525709 4.319032 1.503012 3.797193 2.497010 4.741513 4.382960 5.942228 0.000000 2.733093 4.964181 4.928799 5.029247 3.814965 5.758443 3.706503 7.906566 4.449823 4.602321 4.372647 2.428669 4.001540 2.789118 1.386251 2.421103 6.413709 5.036140 6.840774 4.290498 0.000000 1.763788 4.089554 4.536866 4.693218 4.422384 6.399380 4.184756 8.615726 5.082360 5.323885 4.545117 2.791439 3.903349 2.398981 2.396814 1.385761 6.939177 4.541388 7.580653 3.768585 1.392530 0.000000 10.025277 7.262210 5.559455 5.430887 5.899344 2.194463 4.097382 1.390709 3.572545 4.611336 6.419901 5.489512 7.793001 6.319864 6.313169 7.688361 1.359263 8.555554 2.149810 6.029073 7.672973 8.264496 0.000000 7.347787 6.784267 6.096758 5.126598 2.027053 2.787262 3.142987 4.189656 2.130090 1.094142 3.284131 3.679287 4.425134 4.900500 3.676933 5.830100 4.137146 5.751051 2.912963 5.593330 4.844353 5.789242 4.776534 0.000000 7.789929 6.180559 5.719887 4.254033 2.065976 2.617022 3.267537 3.937497 2.142964 1.096104 2.532829 3.954904 3.999676 4.825210 4.471230 5.886743 3.945174 4.994984 2.688310 5.101341 5.601701 6.202494 4.534579 1.769203 0.000000 6.900482 5.525011 5.958974 4.053965 2.076550 4.667671 4.294354 6.226999 3.734171 2.712054 1.097614 4.286321 2.172887 4.591825 4.777118 5.253548 5.829868 2.859620 5.037588 4.880170 5.426712 5.620377 6.634416 3.532733 2.419201 0.000000 5.962642 3.857925 4.199161 2.353266 2.084368 3.924088 2.973068 5.835531 2.850845 2.590201 1.093534 2.902223 2.157804 2.978072 3.775712 3.840896 4.830002 2.691913 4.736240 3.115298 4.495916 4.501059 5.870464 3.642569 2.676545 1.770405 0.000000 5.274017 5.770944 6.636995 5.127689 2.701911 6.300596 5.167195 8.155196 5.026696 4.051950 2.145801 4.476118 1.094849 4.587646 4.407536 4.580850 7.444454 2.170775 6.884341 5.388852 4.417407 4.483580 8.450805 4.589021 4.333820 2.457625 3.055003 0.000000 3.869226 4.331610 5.153829 4.020090 2.552222 5.690349 4.037953 7.788617 4.307938 3.846410 2.134237 3.050008 1.092812 2.945446 3.072849 2.825607 6.630509 2.159116 6.582163 3.930345 2.975399 2.826185 7.806853 4.504784 4.412089 3.055123 2.543344 1.760896 0.000000 4.876969 5.758276 5.056693 5.015357 2.991791 4.151962 2.660622 6.115801 3.012585 3.200073 4.110440 2.144190 4.444392 3.391572 1.082757 3.870924 4.937082 5.762950 5.063810 4.664466 2.144250 3.381687 6.041407 3.119430 4.294353 5.011636 4.268152 4.796063 3.767476 0.000000 2.860587 2.337337 3.574578 3.770563 5.234070 6.757459 4.579041 8.943110 5.579932 6.035555 4.809805 3.416649 4.201333 2.154103 3.868947 1.080776 7.070848 4.136753 8.027810 2.696216 3.399735 2.146452 8.415193 6.791837 6.674894 5.801805 4.376491 5.076673 3.406156 4.951695 0.000000 8.202714 5.340803 3.441381 3.860466 5.213094 2.162906 2.589332 3.320231 2.802556 4.281291 5.607261 3.840107 6.731049 4.447236 4.848518 5.787107 1.075067 7.394467 3.244325 4.104227 6.090445 6.476568 2.231193 4.718879 4.559638 6.142119 4.876530 7.555920 6.520385 4.875403 6.448797 0.000000 5.215161 3.325346 4.868009 3.247869 4.047649 6.333043 4.918750 8.279098 5.208456 4.992672 2.791933 4.263717 2.173655 3.511857 4.963958 3.557976 7.043590 1.094883 7.233905 3.518808 5.012238 4.352531 8.167060 5.957810 5.116900 3.276785 2.518431 3.080570 2.494349 5.784322 3.494858 6.841413 0.000000 6.378208 5.037559 6.393026 4.502165 4.135186 6.851027 5.863758 8.580314 5.791445 5.129961 2.771509 5.376276 2.182386 4.968664 5.901728 5.083417 7.776399 1.094700 7.469855 5.073013 6.015525 5.607930 8.740986 6.008192 5.010719 2.678128 2.989333 2.552542 3.078193 6.517698 5.153468 7.799910 1.770447 0.000000 4.956445 4.791287 6.388453 4.930586 4.567140 7.571670 6.104043 9.535780 6.324566 5.794802 3.470258 5.236545 2.174383 4.626680 5.517181 4.252511 8.443148 1.093026 8.381258 5.028385 5.227003 4.578522 9.563595 6.589476 5.988714 3.834104 3.720913 2.498432 2.517262 6.278310 4.180914 8.304093 1.768709 1.767765 0.000000 9.430421 7.687631 6.646054 5.661403 4.001805 2.164676 4.072530 2.121226 2.843565 2.633428 4.754709 5.184738 6.197261 6.273478 5.627321 7.479996 3.253734 7.224666 1.076995 6.452880 6.942214 7.751773 3.197854 2.442790 2.260844 4.658712 4.736700 6.501986 6.460816 5.134994 8.342132 4.232774 7.247289 7.246053 8.221336 0.000000 2.875865 6.016712 5.975871 6.089779 4.381839 6.478787 4.580776 8.543618 5.199902 5.194385 5.085927 3.408087 4.620588 3.871648 2.145727 3.401021 7.189934 5.738253 7.460363 5.372759 1.082540 2.155090 8.392400 5.242691 6.225672 6.077715 5.370310 4.811980 3.624782 2.473469 4.292500 6.928709 5.857153 6.699935 5.817592 7.474043 0.000000 10.846057 7.865888 6.049591 6.136879 6.956850 3.249508 4.984820 2.160402 4.593461 5.684770 7.431936 6.357647 8.790424 7.102104 7.210693 8.468472 2.191978 9.487032 3.173163 6.690059 8.548907 9.096438 1.078372 5.844105 5.589917 7.644807 6.820846 9.483947 8.784198 6.960422 9.143730 2.746392 9.032157 9.668295 10.494246 4.181511 9.277733 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3748198 0.1531175 0.1437082 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= 1.17D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.62D-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= 618 618 618 618 618 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20854281771 -1580.20854281756 0.000000000143 -1580.20854282 2 1.574841727697e+03 -8.114199026439e+03 2.759893298152e+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 3.8730 320.12 0.1666 0.000 89 90 0.68636 -1580.06621190 2 Singlet-A 4.4808 276.70 0.0645 0.000 88 90 0.68323 89 91 -0.14219 3 Singlet-A 4.5316 273.60 0.0188 0.000 86 90 0.13621 87 90 -0.10528 87 92 0.10155 88 90 0.15318 89 91 0.64405 4 Singlet-A 5.0659 244.74 0.2597 0.000 86 90 0.18900 87 90 0.62607 89 92 0.22646 5 Singlet-A 5.1505 240.72 0.1730 0.000 85 90 0.24660 87 90 -0.19257 88 91 -0.12258 89 92 0.59645 6 Singlet-A 5.2287 237.12 0.0044 0.000 88 91 0.68781 7 Singlet-A 5.3416 232.11 0.1162 0.000 84 90 -0.25332 86 90 0.59409 87 90 -0.12323 87 91 -0.10230 89 91 -0.13411 8 Singlet-A 5.4704 226.65 0.0246 0.000 84 90 0.53915 84 91 0.12074 85 90 -0.28061 86 90 0.22670 87 90 -0.11857 87 91 -0.13767 9 Singlet-A 5.5678 222.68 0.0783 0.000 84 90 0.27856 85 90 0.46816 87 91 0.21438 88 92 0.18082 89 92 -0.10654 89 93 0.25251 10 Singlet-A 5.5973 221.51 0.0047 0.000 85 90 -0.17338 87 91 -0.11260 88 92 -0.11927 89 93 0.58970 89 94 -0.18305 89 95 0.15973 PT34798.400S Mon Dec 13 09:53:18 2021 GINC-DEPAZ14 PAULAPLA 13-Dec-2021 0 Electronic spectrum triflumizole_E CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2085428 RMSD=2.306e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.3131482912 2.5486378241 -0.4822930746 0 -2.0284029553 -1.1002180178 2.3906628853 0 -1.2302412548 -2.4064473729 0.8505234653 0 0.0906701493 -1.0725173711 1.9402798785 0 1.5421066789 2.0462212198 -0.2014153322 0 2.8377640115 -1.333566754 -1.036120358 0 0.6546393056 -0.7059866513 -0.819377613 0 4.7927303411 -2.3168913425 -1.4546170848 0 1.8650439883 -0.3228959503 -0.8264364075 0 2.4594955732 1.0721069459 -0.6337936945 0 1.3060981513 2.0438195763 1.2210468528 0 -0.4739690748 0.108570366 -0.7146507988 0 0.141923411 2.9714779172 1.5185583924 0 -1.3924417686 -0.0936280685 0.3331098189 0 -0.800085394 1.0326803624 -1.7169186013 0 -2.5663830382 0.6576470904 0.4075795975 0 2.5905798609 -2.7034617636 -1.11037576 0 -0.3144505707 2.8450140878 2.9730889003 0 4.190656156 -1.1707970204 -1.2558234857 0 -1.1392381828 -1.1505342083 1.3713205743 0 -1.9725177925 1.7700822901 -1.6591940742 0 -2.8393942195 1.5851002414 -0.5852082546 0 3.7952991747 -3.2813758849 -1.3599024607 0 2.8570051427 1.3959157548 -1.6003753925 0 3.3006714252 0.995091232 0.0647308479 0 2.2191639597 2.3715799301 1.7345069602 0 1.0794641929 1.0283870104 1.5577225683 0 0.4340750567 4.002989943 1.2964651009 0 -0.6843789244 2.718392625 0.8496714999 0 -0.1097143737 1.1750434902 -2.5387959992 0 -3.2543989208 0.5154122287 1.2288466329 0 1.6055108526 -3.1098178268 -0.9679608862 0 -0.6710520484 1.8308730638 3.1807462365 0 0.5015867662 3.064121661 3.6691090637 0 -1.1317118419 3.5385277113 3.187165738 0 4.6709840555 -0.206992082 -1.272674246 0 -2.2019494891 2.490211423 -2.4342223146 0 4.0125766156 -4.3314156434 -1.4743234899 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/CONF50/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 CONF50 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 2199.2913029955 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 -0.0460139125 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.175721 0.000000 5.986116 2.171480 0.000000 6.194775 2.166583 2.170655 0.000000 5.883479 5.419178 5.349649 4.052167 0.000000 8.155598 5.956247 4.610766 4.058772 3.714623 0.000000 5.948539 4.202201 3.038571 2.840443 2.957046 2.281856 0.000000 10.369948 7.924287 6.449642 5.931540 5.583352 2.227995 4.485793 0.000000 6.821598 5.110077 4.090742 3.371210 2.471367 1.418311 1.269601 3.597496 0.000000 6.933383 5.831601 5.283720 4.103243 1.406219 2.468242 2.540387 4.195598 1.528567 0.000000 5.893398 4.729891 5.135677 3.421420 1.441910 4.341376 3.485565 6.191250 3.178986 2.390603 0.000000 4.554911 3.677011 3.057292 2.960142 2.842967 3.626386 1.395789 5.845386 2.381101 3.088714 3.265081 0.000000 4.902027 4.695699 5.590276 4.066248 2.403107 5.685715 4.387775 7.644385 4.395571 3.689359 1.518014 3.682769 0.000000 4.022061 2.377224 2.375533 2.396005 3.671001 4.615938 2.427705 6.811404 3.465303 4.138993 3.555170 1.407934 3.626905 0.000000 4.020452 4.788554 4.313281 4.312819 2.968144 4.392785 2.438189 6.524417 3.119849 3.435052 3.753672 1.401739 3.887754 2.412897 0.000000 2.723767 2.704095 3.371965 3.521728 4.379349 5.937509 3.706738 8.153049 4.703382 5.149339 4.192769 2.437023 3.731355 1.395743 2.788180 0.000000 8.697155 6.013540 4.304883 4.268024 4.948231 1.393996 2.796865 2.262168 2.504819 3.807786 5.442619 4.177988 6.716558 4.975876 5.081659 6.339993 0.000000 5.293117 4.340704 5.737753 4.071593 3.763290 6.593235 5.285030 8.504889 5.405760 4.883398 2.517487 4.594888 1.529683 4.094774 5.051392 4.054333 7.476595 0.000000 9.313820 7.209614 5.945558 5.199483 4.298348 1.380247 3.593042 1.309788 2.512326 2.900768 4.978888 4.867071 6.422451 5.903896 5.474982 7.194977 2.220464 7.369289 0.000000 5.214735 1.353589 1.362655 1.357378 4.458963 4.652507 2.866143 6.673422 3.813244 4.680972 4.025686 2.525709 4.319032 1.503012 3.797193 2.497010 4.741513 4.382960 5.942228 0.000000 2.733093 4.964181 4.928799 5.029247 3.814965 5.758443 3.706503 7.906566 4.449823 4.602321 4.372647 2.428669 4.001540 2.789118 1.386251 2.421103 6.413709 5.036140 6.840774 4.290498 0.000000 1.763788 4.089554 4.536866 4.693218 4.422384 6.399380 4.184756 8.615726 5.082360 5.323885 4.545117 2.791439 3.903349 2.398981 2.396814 1.385761 6.939177 4.541388 7.580653 3.768585 1.392530 0.000000 10.025277 7.262210 5.559455 5.430887 5.899344 2.194463 4.097382 1.390709 3.572545 4.611336 6.419901 5.489512 7.793001 6.319864 6.313169 7.688361 1.359263 8.555554 2.149810 6.029073 7.672973 8.264496 0.000000 7.347787 6.784267 6.096758 5.126598 2.027053 2.787262 3.142987 4.189656 2.130090 1.094142 3.284131 3.679287 4.425134 4.900500 3.676933 5.830100 4.137146 5.751051 2.912963 5.593330 4.844353 5.789242 4.776534 0.000000 7.789929 6.180559 5.719887 4.254033 2.065976 2.617022 3.267537 3.937497 2.142964 1.096104 2.532829 3.954904 3.999676 4.825210 4.471230 5.886743 3.945174 4.994984 2.688310 5.101341 5.601701 6.202494 4.534579 1.769203 0.000000 6.900482 5.525011 5.958974 4.053965 2.076550 4.667671 4.294354 6.226999 3.734171 2.712054 1.097614 4.286321 2.172887 4.591825 4.777118 5.253548 5.829868 2.859620 5.037588 4.880170 5.426712 5.620377 6.634416 3.532733 2.419201 0.000000 5.962642 3.857925 4.199161 2.353266 2.084368 3.924088 2.973068 5.835531 2.850845 2.590201 1.093534 2.902223 2.157804 2.978072 3.775712 3.840896 4.830002 2.691913 4.736240 3.115298 4.495916 4.501059 5.870464 3.642569 2.676545 1.770405 0.000000 5.274017 5.770944 6.636995 5.127689 2.701911 6.300596 5.167195 8.155196 5.026696 4.051950 2.145801 4.476118 1.094849 4.587646 4.407536 4.580850 7.444454 2.170775 6.884341 5.388852 4.417407 4.483580 8.450805 4.589021 4.333820 2.457625 3.055003 0.000000 3.869226 4.331610 5.153829 4.020090 2.552222 5.690349 4.037953 7.788617 4.307938 3.846410 2.134237 3.050008 1.092812 2.945446 3.072849 2.825607 6.630509 2.159116 6.582163 3.930345 2.975399 2.826185 7.806853 4.504784 4.412089 3.055123 2.543344 1.760896 0.000000 4.876969 5.758276 5.056693 5.015357 2.991791 4.151962 2.660622 6.115801 3.012585 3.200073 4.110440 2.144190 4.444392 3.391572 1.082757 3.870924 4.937082 5.762950 5.063810 4.664466 2.144250 3.381687 6.041407 3.119430 4.294353 5.011636 4.268152 4.796063 3.767476 0.000000 2.860587 2.337337 3.574578 3.770563 5.234070 6.757459 4.579041 8.943110 5.579932 6.035555 4.809805 3.416649 4.201333 2.154103 3.868947 1.080776 7.070848 4.136753 8.027810 2.696216 3.399735 2.146452 8.415193 6.791837 6.674894 5.801805 4.376491 5.076673 3.406156 4.951695 0.000000 8.202714 5.340803 3.441381 3.860466 5.213094 2.162906 2.589332 3.320231 2.802556 4.281291 5.607261 3.840107 6.731049 4.447236 4.848518 5.787107 1.075067 7.394467 3.244325 4.104227 6.090445 6.476568 2.231193 4.718879 4.559638 6.142119 4.876530 7.555920 6.520385 4.875403 6.448797 0.000000 5.215161 3.325346 4.868009 3.247869 4.047649 6.333043 4.918750 8.279098 5.208456 4.992672 2.791933 4.263717 2.173655 3.511857 4.963958 3.557976 7.043590 1.094883 7.233905 3.518808 5.012238 4.352531 8.167060 5.957810 5.116900 3.276785 2.518431 3.080570 2.494349 5.784322 3.494858 6.841413 0.000000 6.378208 5.037559 6.393026 4.502165 4.135186 6.851027 5.863758 8.580314 5.791445 5.129961 2.771509 5.376276 2.182386 4.968664 5.901728 5.083417 7.776399 1.094700 7.469855 5.073013 6.015525 5.607930 8.740986 6.008192 5.010719 2.678128 2.989333 2.552542 3.078193 6.517698 5.153468 7.799910 1.770447 0.000000 4.956445 4.791287 6.388453 4.930586 4.567140 7.571670 6.104043 9.535780 6.324566 5.794802 3.470258 5.236545 2.174383 4.626680 5.517181 4.252511 8.443148 1.093026 8.381258 5.028385 5.227003 4.578522 9.563595 6.589476 5.988714 3.834104 3.720913 2.498432 2.517262 6.278310 4.180914 8.304093 1.768709 1.767765 0.000000 9.430421 7.687631 6.646054 5.661403 4.001805 2.164676 4.072530 2.121226 2.843565 2.633428 4.754709 5.184738 6.197261 6.273478 5.627321 7.479996 3.253734 7.224666 1.076995 6.452880 6.942214 7.751773 3.197854 2.442790 2.260844 4.658712 4.736700 6.501986 6.460816 5.134994 8.342132 4.232774 7.247289 7.246053 8.221336 0.000000 2.875865 6.016712 5.975871 6.089779 4.381839 6.478787 4.580776 8.543618 5.199902 5.194385 5.085927 3.408087 4.620588 3.871648 2.145727 3.401021 7.189934 5.738253 7.460363 5.372759 1.082540 2.155090 8.392400 5.242691 6.225672 6.077715 5.370310 4.811980 3.624782 2.473469 4.292500 6.928709 5.857153 6.699935 5.817592 7.474043 0.000000 10.846057 7.865888 6.049591 6.136879 6.956850 3.249508 4.984820 2.160402 4.593461 5.684770 7.431936 6.357647 8.790424 7.102104 7.210693 8.468472 2.191978 9.487032 3.173163 6.690059 8.548907 9.096438 1.078372 5.844105 5.589917 7.644807 6.820846 9.483947 8.784198 6.960422 9.143730 2.746392 9.032157 9.668295 10.494246 4.181511 9.277733 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3748198 0.1531175 0.1437082 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= 1.11D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 8.37D-07 NBFU= 1036 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1156 1155 1155 1155 1156 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21273197319 -1580.28853606959 -0.075804096397 -1580.28850795861 0.000028110974 -1580.28912025405 -0.000612295439 -1580.28915682643 -0.000036572379 -1580.28915994356 -0.000003117131 -1580.28916089268 -0.000000949121 -1580.28916093302 -0.000000040340 -1580.28916094014 -0.000000007114 -1580.28916094068 -0.000000000547 -1580.28916094048 0.000000000206 -1580.28916094073 -0.000000000258 -1580.28916094 12 1.574466884056e+03 -8.114395708043e+03 2.760384205275e+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. PT38955S Mon Dec 13 10:20:26 2021 GINC-DEPAZ14 PAULAPLA 13-Dec-2021 0 Single Point triflumizole_E CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2891609 RMSD=2.972e-09 Dipole=0.367711,1.6241206,-0.1750657 Quadrupole=-9.3037496,1.0573223,8.2464273,12.4622859,4.132474,-1.1088906 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.3131482912 2.5486378241 -0.4822930746 0 -2.0284029553 -1.1002180178 2.3906628853 0 -1.2302412548 -2.4064473729 0.8505234653 0 0.0906701493 -1.0725173711 1.9402798785 0 1.5421066789 2.0462212198 -0.2014153322 0 2.8377640115 -1.333566754 -1.036120358 0 0.6546393056 -0.7059866513 -0.819377613 0 4.7927303411 -2.3168913425 -1.4546170848 0 1.8650439883 -0.3228959503 -0.8264364075 0 2.4594955732 1.0721069459 -0.6337936945 0 1.3060981513 2.0438195763 1.2210468528 0 -0.4739690748 0.108570366 -0.7146507988 0 0.141923411 2.9714779172 1.5185583924 0 -1.3924417686 -0.0936280685 0.3331098189 0 -0.800085394 1.0326803624 -1.7169186013 0 -2.5663830382 0.6576470904 0.4075795975 0 2.5905798609 -2.7034617636 -1.11037576 0 -0.3144505707 2.8450140878 2.9730889003 0 4.190656156 -1.1707970204 -1.2558234857 0 -1.1392381828 -1.1505342083 1.3713205743 0 -1.9725177925 1.7700822901 -1.6591940742 0 -2.8393942195 1.5851002414 -0.5852082546 0 3.7952991747 -3.2813758849 -1.3599024607 0 2.8570051427 1.3959157548 -1.6003753925 0 3.3006714252 0.995091232 0.0647308479 0 2.2191639597 2.3715799301 1.7345069602 0 1.0794641929 1.0283870104 1.5577225683 0 0.4340750567 4.002989943 1.2964651009 0 -0.6843789244 2.718392625 0.8496714999 0 -0.1097143737 1.1750434902 -2.5387959992 0 -3.2543989208 0.5154122287 1.2288466329 0 1.6055108526 -3.1098178268 -0.9679608862 0 -0.6710520484 1.8308730638 3.1807462365 0 0.5015867662 3.064121661 3.6691090637 0 -1.1317118419 3.5385277113 3.187165738 0 4.6709840555 -0.206992082 -1.272674246 0 -2.2019494891 2.490211423 -2.4342223146 0 4.0125766156 -4.3314156434 -1.4743234899