Gaussian 16 GINC-CIBELES2-315 PAULAPLA Optimization triflumizole_E CONF10 gas EM64L-G16RevC.01 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2941287/Gau-16281.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2941287/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF10/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triflumizole_E CONF10 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.725 1.3325 1.3414 1.3358 1.3894 1.4187 1.3911 1.3823 1.3768 1.2643 1.3828 1.2911 1.3732 1.5204 1.0964 1.095 1.5199 1.0979 1.0934 1.4017 1.3944 1.5226 1.0911 1.0924 1.3861 1.501 1.3828 1.0825 1.3849 1.0803 1.354 1.0749 1.0908 1.089 1.0913 1.0767 1.3838 1.0811 1.078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 116.3506 125.01 128.6921 106.2544 124.2935 105.7862 116.8756 116.9005 126.2231 114.6868 111.6798 106.9273 107.8519 108.6664 106.7068 113.6054 110.5915 106.1392 110.1867 109.2075 106.8031 120.1679 121.2759 118.3265 110.9836 110.9334 109.0787 109.2596 110.0013 106.4828 120.3888 119.5701 120.0408 121.3385 119.1061 119.5347 120.0529 120.6727 119.2738 105.3174 121.6275 133.0546 111.6067 110.8867 111.6053 107.3491 107.7107 107.4713 111.7576 123.0031 125.2346 107.2523 107.1306 112.0834 106.7016 111.5155 111.8463 119.4673 120.1842 120.3483 119.6182 119.9778 120.4023 110.8832 121.3681 127.7486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -72.9777 50.1026 166.4848 100.1414 -24.3635 -139.844 -7.2425 172.449 170.0214 -10.2871 177.9203 -2.2914 0.1445 179.9328 -177.5813 3.1701 0.0846 -179.164 -176.4335 3.9075 -121.2683 64.3305 -0.2732 178.9553 0.3712 -179.4869 -46.3616 -171.4744 73.2111 133.2973 8.1844 -107.13 173.5795 -64.7552 52.2285 -61.6976 59.9677 176.9514 55.319 176.9843 -66.032 -176.3882 3.7988 -1.8239 178.3631 175.8292 -2.5074 1.3279 -177.0087 60.5587 -179.8095 -60.0242 -62.0809 57.5509 177.3362 -178.6336 -59.0018 60.7836 1.0801 -179.2023 -179.1078 0.6099 -61.3787 58.8848 178.282 118.8076 -120.9289 -1.5318 -0.0741 -179.8825 178.2555 -1.5529 179.7473 0.2114 0.0257 -179.5102 -0.3175 179.5293 179.9292 -0.2241 179.7517 -0.7141 -0.4402 179.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2182.7760760026 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= 1.54D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.42D-07 NBFU= 602 Berny optimization. local minimum Step number 17 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00457 0.00467 0.00559 0.00802 0.01347 0.01565 0.01713 0.01897 0.02148 0.02194 0.02252 0.02268 0.02282 0.02298 0.02302 0.02304 0.02311 0.02388 0.02527 0.02690 0.03221 0.03754 0.03886 0.04643 0.04928 0.05249 0.05436 0.05539 0.05628 0.05957 0.07314 0.07936 0.08233 0.10651 0.11549 0.12138 0.12174 0.12308 0.14240 0.14927 0.15522 0.15969 0.15991 0.15998 0.16003 0.16009 0.16029 0.16038 0.16251 0.20532 0.21993 0.22491 0.22546 0.23414 0.23480 0.24053 0.24309 0.24508 0.24865 0.25000 0.25028 0.25097 0.25433 0.25685 0.27447 0.29751 0.30164 0.30426 0.31229 0.31954 0.33153 0.33866 0.34114 0.34241 0.34494 0.34568 0.34682 0.34797 0.34940 0.35699 0.35771 0.35871 0.35983 0.36219 0.36415 0.36656 0.38893 0.40321 0.42903 0.43466 0.44623 0.45433 0.45785 0.46563 0.47151 0.47918 0.48322 0.48602 0.49346 0.50706 0.52482 0.54260 0.57001 0.58905 0.65807 0.75167 0.84302 -8.15846083e-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 3.31654 2.54980 2.57309 2.55364 2.66046 2.72138 2.64897 2.63722 2.62996 2.40523 2.63582 2.45958 2.62429 2.89111 2.06934 2.06815 2.88440 2.07402 2.06617 2.66313 2.65008 2.89413 2.06316 2.06771 2.63266 2.84701 2.62525 2.04758 2.62583 2.04249 2.57066 2.03156 2.06660 2.06415 2.06859 2.03400 2.62871 2.04569 2.03821 2.02692 2.18959 2.24073 1.85272 2.16254 1.84603 2.04798 2.03654 2.19864 2.00811 1.94232 1.85334 1.88099 1.89439 1.88044 1.97678 1.91566 1.83394 1.93140 1.91892 1.88265 2.10707 2.11053 2.06113 1.94119 1.92168 1.89251 1.90976 1.92925 1.86802 2.10706 2.09016 2.08584 2.11809 2.07182 2.09313 2.08982 2.09617 2.09719 1.84094 2.11198 2.33026 1.93927 1.93441 1.94352 1.87827 1.88560 1.88018 1.94914 2.12953 2.20405 1.86200 1.86592 1.96536 1.85767 1.94725 1.95886 2.08442 2.10255 2.09621 2.08619 2.09138 2.10562 1.93592 2.11510 2.23216 -1.26278 0.88294 2.92459 1.65604 -0.51216 -2.53234 -0.10467 3.02950 3.01599 -0.13303 3.12524 -0.01716 0.00073 3.14151 -3.12088 0.05129 0.00296 -3.10805 -3.07755 0.07224 -2.03229 1.21253 -0.00527 3.10416 0.00579 -3.13445 -0.81038 -2.98853 1.26267 2.32305 0.14491 -1.88708 3.03920 -1.12401 0.91437 -1.08438 1.03559 3.07397 0.99357 3.11354 -1.13126 -3.06620 0.09258 -0.02498 3.13380 3.05938 -0.06347 0.01837 -3.10448 1.06404 -3.13161 -1.03886 -1.06288 1.02466 3.11741 -3.11584 -1.02830 1.06445 0.01610 -3.12671 3.14055 -0.00226 -1.07233 1.02094 3.10418 2.08624 -2.10367 -0.02044 -0.00282 3.14045 3.11981 -0.02011 3.13841 0.00008 -0.00196 -3.14029 -0.00397 3.13615 3.13858 -0.00448 3.13816 -0.00671 -0.00510 3.13321 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 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2.06935 2.06816 2.88437 2.07401 2.06618 2.66310 2.65008 2.89412 2.06316 2.06771 2.63266 2.84703 2.62525 2.04757 2.62583 2.04250 2.57066 2.03156 2.06661 2.06415 2.06859 2.03401 2.62873 2.04569 2.03821 2.02689 2.18960 2.24072 1.85272 2.16249 1.84603 2.04799 2.03655 2.19862 2.00818 1.94232 1.85334 1.88101 1.89434 1.88041 1.97679 1.91563 1.83392 1.93143 1.91892 1.88266 2.10712 2.11046 2.06115 1.94120 1.92170 1.89250 1.90974 1.92925 1.86802 2.10704 2.09018 2.08584 2.11808 2.07182 2.09313 2.08983 2.09617 2.09718 1.84093 2.11200 2.33025 1.93927 1.93440 1.94353 1.87827 1.88559 1.88019 1.94915 2.12953 2.20406 1.86200 1.86595 1.96532 1.85768 1.94726 1.95885 2.08442 2.10254 2.09622 2.08619 2.09139 2.10560 1.93593 2.11509 2.23216 -1.26280 0.88300 2.92461 1.65615 -0.51207 -2.53224 -0.10478 3.02940 3.01588 -0.13313 3.12509 -0.01721 0.00058 3.14147 -3.12075 0.05136 0.00309 -3.10799 -3.07780 0.07198 -2.03185 1.21299 -0.00532 3.10417 0.00574 -3.13442 -0.81018 -2.98838 1.26288 2.32328 0.14507 -1.88685 3.03917 -1.12405 0.91433 -1.08442 1.03554 3.07393 0.99355 3.11351 -1.13129 -3.06615 0.09250 -0.02495 3.13370 3.05936 -0.06351 0.01836 -3.10451 1.06408 -3.13158 -1.03881 -1.06285 1.02468 3.11745 -3.11580 -1.02827 1.06450 0.01607 -3.12672 3.14064 -0.00215 -1.07231 1.02095 3.10420 2.08613 -2.10379 -0.02054 -0.00282 3.14044 3.11983 -0.02010 3.13843 0.00010 -0.00196 -3.14029 -0.00384 3.13620 3.13859 -0.00456 3.13815 -0.00671 -0.00510 3.13322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000690 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.489992e-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 1.755 1.3493 1.3616 1.3513 1.4079 1.4401 1.4018 1.3956 1.3917 1.2728 1.3948 1.3016 1.3887 1.5299 1.095 1.0944 1.5264 1.0975 1.0934 1.4093 1.4024 1.5315 1.0918 1.0942 1.3931 1.5066 1.3892 1.0835 1.3895 1.0808 1.3603 1.0751 1.0936 1.0923 1.0947 1.0763 1.3911 1.0825 1.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 116.1341 125.454 128.3844 106.1532 123.9044 105.7699 117.3407 116.6849 125.9728 115.0564 111.2869 106.1886 107.7729 108.5406 107.7414 113.261 109.759 105.0769 110.6611 109.946 107.8682 120.7263 120.9244 118.094 111.2223 110.1044 108.4329 109.4214 110.5377 107.0294 120.7256 119.7574 119.5098 121.3574 118.7065 119.9274 119.7377 120.1019 120.1603 105.4781 121.0078 133.5141 111.1119 110.8333 111.3553 107.617 108.037 107.7266 111.6776 122.0134 126.2829 106.6848 106.9094 112.6069 106.4369 111.5695 112.2342 119.4287 120.4672 120.1041 119.5296 119.8272 120.6429 110.9202 121.1863 127.8935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 -72.3522 50.5888 167.5667 94.884 -29.3446 -145.0926 -5.9971 173.5773 172.8034 -7.6222 179.0632 -0.9833 0.0421 179.9955 -178.8132 2.9389 0.1695 -178.0783 -176.3307 4.1393 -116.4418 69.4729 -0.3018 177.8551 0.3317 -179.5906 -46.4316 -171.2301 72.3456 133.1012 8.3027 -108.1216 174.1334 -64.4008 52.3896 -62.1306 59.3351 176.1255 56.9272 178.393 -64.8166 -175.6801 5.3045 -1.431 179.5536 175.2898 -3.6365 1.0526 -177.8736 60.965 -179.4279 -59.522 -60.8986 58.7085 178.6144 -178.5245 -58.9174 60.9885 0.9224 -179.1475 179.9401 -0.1298 -61.44 58.4958 177.8565 119.5326 -120.5316 -1.171 -0.1615 179.9347 178.7518 -1.152 179.8175 0.0046 -0.1125 -179.9254 -0.2273 179.6884 179.8277 -0.2566 179.8034 -0.3842 -0.2925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0433559193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.025494 0.000000 6.050573 2.152986 0.000000 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4.637189 5.096060 5.601562 5.698591 5.209673 5.415988 3.476341 6.271651 2.174520 6.084120 7.520736 7.171794 5.337063 1.092299 5.340858 5.016720 8.428829 8.266061 5.678562 5.704993 6.383278 3.794982 3.746554 2.494517 2.513906 7.926716 7.324729 5.556576 1.764122 0.000000 9.595354 6.135579 4.235587 6.006189 4.099188 5.564517 6.028905 6.244633 5.447310 5.145042 2.784939 6.508479 2.182828 6.377214 7.572398 7.308810 6.194607 1.094650 5.631101 5.590094 8.377400 8.250138 6.554795 5.322021 6.051327 3.162045 2.551455 3.075212 2.535852 7.951311 7.489455 6.558821 1.770744 1.766207 0.000000 9.344419 6.403336 5.525746 7.562259 2.384482 2.164162 4.079628 2.123822 2.839291 2.702274 3.481531 5.146155 3.605803 6.187257 5.610315 7.377828 3.255815 5.108437 1.076349 6.312738 6.901132 7.680352 3.196857 3.790368 2.595506 4.284744 4.008211 3.575126 3.139619 5.176648 8.218743 4.228805 5.737056 5.541722 5.491667 0.000000 2.867485 6.030517 6.018918 6.013332 6.356008 6.455797 4.581534 8.524814 5.190830 5.078782 6.858726 3.414226 7.764467 3.872106 2.151020 3.395126 7.180528 8.655070 7.445637 5.378623 1.082534 2.148841 8.381355 4.318934 5.060459 6.160057 7.578157 7.309381 8.483495 2.478770 4.285762 6.909676 8.185655 9.408152 9.269211 7.452414 0.000000 10.888362 6.045217 6.397842 7.983670 5.835821 3.249605 4.989949 2.154777 4.575917 5.720280 6.275260 6.373901 5.396913 7.168988 7.203542 8.534114 2.194573 6.475151 3.166404 6.798982 8.559889 9.144321 1.078574 6.627966 5.935983 6.846006 7.085661 4.693918 4.977984 6.915089 9.229999 2.763929 7.051388 6.211927 7.257024 4.178793 9.273849 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3779325 0.1454323 0.1340482 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 2191.9458046661 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 -0.0456564411 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2125.1628342383 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 -0.0425315050 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2146.0355193861 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 -0.0407891999 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2176.3511832741 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 -0.0439689588 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2180.8102988280 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 -0.0447923290 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2175.9333767471 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 -0.0440215711 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2176.7735745791 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 -0.0441850461 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2176.8497462261 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 -0.0442274054 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2177.0754445553 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 -0.0442680198 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2177.0794062862 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 -0.0442729833 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2177.1102614528 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 -0.0442702068 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2177.1014145396 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 -0.0442662040 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2177.0823817901 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 -0.0442641827 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2177.0842630381 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 -0.0442641238 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2177.0874285245 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 -0.0442644004 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2177.0966873753 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 -0.0442653295 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= 1.59D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.57D-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 -1579.66109247952 -1579.84521930915 -0.184126829630 -1580.13272684095 -0.287507531794 -1580.16567356877 -0.032946727819 -1580.18707858571 -0.021405016942 -1580.18762782302 -0.000549237310 -1580.18771115081 -0.000083327795 -1580.18772359703 -0.000012446219 -1580.18772444807 -0.000000851043 -1580.18772468963 -0.000000241555 -1580.18772470134 -0.000000011713 -1580.18772470252 -0.000000001176 -1580.18772470267 -0.000000000147 -1580.18772470280 -0.000000000135 -1580.18772470275 0.000000000046 -1580.18772470268 0.000000000072 -1580.18772470 16 1.575553957318e+03 -8.081857928707e+03 2.743383526604e+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. 8.69220731e-01 -3.09530579e-01 7.95201211e-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 -0.013806892 0.003545573 0.001732922 0.005611747 -0.012190553 -0.008629356 0.013406841 0.004773441 0.009082344 -0.010010271 -0.006433430 0.009691922 0.008999979 0.007093142 -0.000888823 -0.003688544 0.001493874 0.001642418 -0.002892671 -0.008017435 -0.002354389 0.015020465 0.000745655 -0.002901354 0.000543411 0.005179233 0.000298949 -0.008021208 0.002844330 -0.006634811 -0.002586643 -0.002084283 0.010102056 0.000240061 0.000412449 -0.000014807 0.001837765 -0.002852998 -0.001454283 -0.001806477 0.000279358 -0.000125066 0.000999568 0.003413768 -0.004445325 -0.003426950 -0.002884976 0.003912652 -0.004663496 -0.010633815 -0.001522672 -0.000144838 -0.001841309 0.003103591 0.002190687 0.016039626 0.003454734 -0.006317309 0.008908634 -0.005407280 -0.000414253 0.004125341 -0.003847443 0.005677364 -0.001635932 -0.000458419 0.003808308 -0.011745763 -0.003522180 0.000465254 -0.000342746 0.000521471 0.001010574 -0.000095730 -0.000130649 -0.000806973 -0.000156060 -0.001228406 0.000715218 0.001196582 -0.000011507 -0.001494267 0.000012383 -0.001841041 0.001031918 0.001421359 -0.000895212 0.001104494 0.000234840 -0.000163397 0.000764257 -0.001142342 0.000802400 -0.000437998 0.000567152 0.000145618 -0.002393412 -0.000353505 -0.000094077 0.001212520 -0.001971099 0.000373099 0.000747785 0.001831802 0.001308442 -0.001901146 0.000129710 0.000981005 -0.000884755 0.000778425 -0.000377676 0.000309888 -0.000644702 -0.000205452 0.016039626 0.004807244 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.19154547172 -1580.19154733936 -0.000001867646 -1580.19154732289 0.000000016476 -1580.19154736206 -0.000000039175 -1580.19154736392 -0.000000001861 -1580.19154736445 -0.000000000525 -1580.19154736452 -0.000000000070 -1580.19154736466 -0.000000000146 -1580.19154736452 0.000000000146 -1580.19154736 9 1.574907188170e+03 -8.070048695255e+03 2.737897537675e+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) PT143838.200S Fri Dec 10 23:43:05 2021 8.82625713e-01 -3.38857137e-01 6.89108560e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.1915474 3.021E-9 6.721E-6 -12.6515837,6.0947178,6.5568659,-2.3647662,5.9499948,-1.3207034 C01 [X(C15H15Cl1F3N3O1)] -0.8243733 0.8290843 -0.0418431 0.000006648 -0.000001764 0.000000174 -0.000002077 0.000004371 -0.000002857 -0.000004465 -0.000002674 -0.000002258 0.000004941 0.000005105 -0.000007380 -0.000009410 0.000006078 -0.000007462 -0.000008436 -0.000006573 -0.000010337 0.000019649 0.000010826 -0.000016195 0.000005202 0.000003270 -0.000002481 -0.000014747 0.000000811 -0.000002181 0.000012953 -0.000008047 0.000015502 0.000005832 -0.000013215 -0.000005742 -0.000014491 -0.000006511 0.000023130 -0.000004528 0.000003219 0.000003274 0.000001864 0.000013352 -0.000008500 0.000004365 0.000000290 -0.000006292 0.000009795 -0.000002856 -0.000005886 -0.000004698 -0.000002589 0.000009702 0.000002655 0.000000823 -0.000005454 0.000003916 -0.000000546 0.000009303 0.000004270 -0.000014754 0.000018736 0.000006113 -0.000000711 -0.000003245 -0.000020359 0.000002144 0.000006196 0.000001400 0.000003418 -0.000005375 -0.000002348 0.000004905 0.000001618 -0.000001257 -0.000000896 -0.000003161 -0.000000660 0.000000635 -0.000000811 -0.000000004 0.000001084 0.000001616 0.000001232 -0.000000730 0.000003225 0.000000613 0.000001552 -0.000000557 0.000000091 0.000000699 0.000000961 -0.000001372 -0.000000261 0.000001963 0.000000734 -0.000001316 -0.000000795 -0.000003387 -0.000000759 -0.000000095 0.000000567 -0.000001940 -0.000001199 -0.000000334 0.000000522 0.000002478 -0.000000251 0.000001243 0.000001371 0.000000737 0.000000962 -0.000000581 -0.000000753 0.000000834 -0.000000407 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-315 PAULAPLA Optimization triflumizole_E CONF10 gas EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF10/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 1.755 1.3493 1.3616 1.3513 1.4079 1.4401 1.4018 1.3956 1.3917 1.2728 1.3948 1.3016 1.3887 1.5299 1.095 1.0944 1.5264 1.0975 1.0934 1.4093 1.4024 1.5315 1.0918 1.0942 1.3931 1.5066 1.3892 1.0835 1.3895 1.0808 1.3603 1.0751 1.0936 1.0923 1.0947 1.0763 1.3911 1.0825 1.0786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 116.1341 125.454 128.3844 106.1532 123.9044 105.7699 117.3407 116.6849 125.9728 115.0564 111.2869 106.1886 107.7729 108.5406 107.7414 113.261 109.759 105.0769 110.6611 109.946 107.8682 120.7263 120.9244 118.094 111.2223 110.1044 108.4329 109.4214 110.5377 107.0294 120.7256 119.7574 119.5098 121.3574 118.7065 119.9274 119.7377 120.1019 120.1603 105.4781 121.0078 133.5141 111.1119 110.8333 111.3553 107.617 108.037 107.7266 111.6776 122.0134 126.2829 106.6848 106.9094 112.6069 106.4369 111.5695 112.2342 119.4287 120.4672 120.1041 119.5296 119.8272 120.6429 110.9202 121.1863 127.8935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 -72.3522 50.5888 167.5667 94.884 -29.3446 -145.0926 -5.9971 173.5773 172.8034 -7.6222 179.0632 -0.9833 0.0421 179.9955 -178.8132 2.9389 0.1695 -178.0783 -176.3307 4.1393 -116.4418 69.4729 -0.3018 177.8551 0.3317 -179.5906 -46.4316 -171.2301 72.3456 133.1012 8.3027 -108.1216 174.1334 -64.4008 52.3896 -62.1306 59.3351 176.1255 56.9272 178.393 -64.8166 -175.6801 5.3045 -1.431 179.5536 175.2898 -3.6365 1.0526 -177.8736 60.965 -179.4279 -59.522 -60.8986 58.7085 178.6144 -178.5245 -58.9174 60.9885 0.9224 -179.1475 179.9401 -0.1298 -61.44 58.4958 177.8565 119.5326 -120.5316 -1.171 -0.1615 179.9347 178.7518 -1.152 179.8175 0.0046 -0.1125 -179.9254 -0.2273 179.6884 179.8277 -0.2566 179.8034 -0.3842 -0.2925 179.5199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00159 0.00227 0.00339 0.00443 0.00612 0.00647 0.00854 0.01129 0.01189 0.01549 0.01663 0.01784 0.01981 0.02091 0.02241 0.02595 0.02610 0.02682 0.02700 0.02953 0.03469 0.03616 0.03899 0.03916 0.04562 0.04602 0.04814 0.05105 0.05568 0.05832 0.05917 0.06439 0.07035 0.08182 0.09797 0.09997 0.10462 0.10645 0.10661 0.11339 0.11809 0.11897 0.11965 0.12192 0.12321 0.12834 0.13801 0.14388 0.14605 0.16097 0.16184 0.16470 0.18245 0.18480 0.19143 0.19314 0.19724 0.20745 0.21948 0.22617 0.23245 0.23400 0.23635 0.23702 0.24263 0.25459 0.26574 0.27043 0.27696 0.28418 0.29072 0.30143 0.31315 0.32206 0.32362 0.32849 0.32866 0.33127 0.33214 0.33271 0.33509 0.34005 0.34136 0.34448 0.35590 0.35720 0.35793 0.36136 0.36493 0.36907 0.37211 0.37793 0.38562 0.38844 0.40116 0.42258 0.42772 0.44508 0.45479 0.46287 0.46950 0.47314 0.50031 0.50615 0.51098 0.58858 0.59268 0.76810 Angle between quadratic step and forces= 69.49 degrees. 1 2 0.00036332 0.00000011 0.00000006 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 3.31654 2.54980 2.57309 2.55364 2.66046 2.72138 2.64897 2.63722 2.62996 2.40523 2.63582 2.45958 2.62429 2.89111 2.06934 2.06815 2.88440 2.07402 2.06617 2.66313 2.65008 2.89413 2.06316 2.06771 2.63266 2.84701 2.62525 2.04758 2.62583 2.04249 2.57066 2.03156 2.06660 2.06415 2.06859 2.03400 2.62871 2.04569 2.03821 2.02692 2.18959 2.24073 1.85272 2.16254 1.84603 2.04798 2.03654 2.19864 2.00811 1.94232 1.85334 1.88099 1.89439 1.88044 1.97678 1.91566 1.83394 1.93140 1.91892 1.88265 2.10707 2.11053 2.06113 1.94119 1.92168 1.89251 1.90976 1.92925 1.86802 2.10706 2.09016 2.08584 2.11809 2.07182 2.09313 2.08982 2.09617 2.09719 1.84094 2.11198 2.33026 1.93927 1.93441 1.94352 1.87827 1.88560 1.88018 1.94914 2.12953 2.20405 1.86200 1.86592 1.96536 1.85767 1.94725 1.95886 2.08442 2.10255 2.09621 2.08619 2.09138 2.10562 1.93592 2.11510 2.23216 -1.26278 0.88294 2.92459 1.65604 -0.51216 -2.53234 -0.10467 3.02950 3.01599 -0.13303 3.12524 -0.01716 0.00073 3.14151 -3.12088 0.05129 0.00296 -3.10805 -3.07755 0.07224 -2.03229 1.21253 -0.00527 3.10416 0.00579 -3.13445 -0.81038 -2.98853 1.26267 2.32305 0.14491 -1.88708 3.03920 -1.12401 0.91437 -1.08438 1.03559 3.07397 0.99357 3.11354 -1.13126 -3.06620 0.09258 -0.02498 3.13380 3.05938 -0.06347 0.01837 -3.10448 1.06404 -3.13161 -1.03886 -1.06288 1.02466 3.11741 -3.11584 -1.02830 1.06445 0.01610 -3.12671 3.14055 -0.00226 -1.07233 1.02094 3.10418 2.08624 -2.10367 -0.02044 -0.00282 3.14045 3.11981 -0.02011 3.13841 0.00008 -0.00196 -3.14029 -0.00397 3.13615 3.13858 -0.00448 3.13816 -0.00671 -0.00510 3.13321 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 -0.00001 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 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00006 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00006 0.00016 0.00012 0.00036 0.00035 0.00037 -0.00013 0.00000 -0.00001 0.00012 0.00000 0.00006 -0.00009 -0.00003 -0.00001 -0.00005 0.00008 0.00005 -0.00029 -0.00044 0.00064 0.00067 -0.00004 -0.00000 -0.00002 0.00002 0.00008 0.00000 0.00010 0.00023 0.00015 0.00024 0.00010 0.00010 0.00009 0.00009 0.00009 0.00008 0.00008 0.00007 0.00007 0.00002 -0.00017 -0.00002 -0.00021 0.00000 -0.00004 0.00003 -0.00001 0.00005 0.00004 0.00005 0.00004 0.00003 0.00004 0.00005 0.00003 0.00005 -0.00002 -0.00000 0.00017 0.00019 -0.00003 -0.00004 -0.00001 -0.00022 -0.00023 -0.00020 -0.00001 -0.00002 0.00004 0.00002 0.00004 0.00005 0.00002 0.00003 0.00007 0.00003 -0.00000 -0.00005 -0.00003 -0.00003 -0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00003 -0.00005 0.00001 0.00001 -0.00000 0.00002 -0.00003 0.00004 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00004 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00000 -0.00003 0.00002 -0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00009 -0.00000 0.00002 0.00002 -0.00010 -0.00004 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00006 -0.00008 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00006 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00006 0.00016 0.00012 0.00036 0.00035 0.00037 -0.00013 0.00000 -0.00001 0.00012 0.00000 0.00006 -0.00009 -0.00003 -0.00001 -0.00005 0.00008 0.00005 -0.00029 -0.00044 0.00064 0.00067 -0.00004 -0.00000 -0.00002 0.00002 0.00008 0.00000 0.00010 0.00023 0.00015 0.00024 0.00010 0.00010 0.00009 0.00009 0.00009 0.00008 0.00008 0.00007 0.00007 0.00002 -0.00017 -0.00002 -0.00021 0.00000 -0.00004 0.00003 -0.00001 0.00005 0.00004 0.00005 0.00004 0.00003 0.00004 0.00005 0.00003 0.00005 -0.00002 -0.00000 0.00017 0.00019 -0.00003 -0.00004 -0.00001 -0.00022 -0.00023 -0.00020 -0.00001 -0.00002 0.00004 0.00002 0.00004 0.00005 0.00002 0.00003 0.00007 0.00003 -0.00000 -0.00005 -0.00003 -0.00003 -0.00001 -0.00002 3.31650 2.54980 2.57307 2.55360 2.66041 2.72139 2.64898 2.63722 2.62998 2.40520 2.63587 2.45958 2.62429 2.89111 2.06935 2.06816 2.88437 2.07401 2.06618 2.66308 2.65009 2.89412 2.06316 2.06771 2.63266 2.84705 2.62524 2.04757 2.62583 2.04250 2.57067 2.03156 2.06661 2.06415 2.06860 2.03401 2.62874 2.04570 2.03821 2.02689 2.18961 2.24071 1.85272 2.16250 1.84602 2.04797 2.03655 2.19864 2.00821 1.94232 1.85336 1.88101 1.89429 1.88040 1.97679 1.91564 1.83395 1.93141 1.91891 1.88264 2.10713 2.11045 2.06115 1.94119 1.92170 1.89250 1.90975 1.92926 1.86801 2.10704 2.09019 2.08583 2.11808 2.07182 2.09314 2.08984 2.09617 2.09717 1.84093 2.11201 2.33024 1.93925 1.93440 1.94354 1.87827 1.88559 1.88019 1.94914 2.12953 2.20406 1.86200 1.86595 1.96530 1.85768 1.94729 1.95885 2.08443 2.10254 2.09621 2.08620 2.09140 2.10558 1.93593 2.11510 2.23215 -1.26272 0.88310 2.92471 1.65640 -0.51180 -2.53198 -0.10480 3.02950 3.01598 -0.13291 3.12524 -0.01710 0.00064 3.14149 -3.12089 0.05124 0.00304 -3.10800 -3.07784 0.07181 -2.03165 1.21320 -0.00531 3.10415 0.00577 -3.13443 -0.81030 -2.98853 1.26276 2.32328 0.14506 -1.88684 3.03931 -1.12391 0.91446 -1.08429 1.03568 3.07405 0.99365 3.11362 -1.13119 -3.06618 0.09241 -0.02499 3.13360 3.05939 -0.06351 0.01840 -3.10449 1.06409 -3.13157 -1.03880 -1.06284 1.02468 3.11745 -3.11579 -1.02827 1.06450 0.01608 -3.12672 3.14072 -0.00208 -1.07236 1.02090 3.10417 2.08602 -2.10390 -0.02064 -0.00283 3.14043 3.11984 -0.02008 3.13845 0.00013 -0.00194 -3.14027 -0.00390 3.13618 3.13858 -0.00452 3.13813 -0.00674 -0.00512 3.13320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001577 0.000363 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.269077e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 1.755 1.3493 1.3616 1.3513 1.4079 1.4401 1.4018 1.3956 1.3917 1.2728 1.3948 1.3016 1.3887 1.5299 1.095 1.0944 1.5264 1.0975 1.0934 1.4093 1.4024 1.5315 1.0918 1.0942 1.3931 1.5066 1.3892 1.0835 1.3895 1.0808 1.3603 1.0751 1.0936 1.0923 1.0947 1.0763 1.3911 1.0825 1.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 116.1341 125.454 128.3844 106.1532 123.9044 105.7699 117.3407 116.6849 125.9728 115.0564 111.2869 106.1886 107.7729 108.5406 107.7414 113.261 109.759 105.0769 110.6611 109.946 107.8682 120.7263 120.9244 118.094 111.2223 110.1044 108.4329 109.4214 110.5377 107.0294 120.7256 119.7574 119.5098 121.3574 118.7065 119.9274 119.7377 120.1019 120.1603 105.4781 121.0078 133.5141 111.1119 110.8333 111.3553 107.617 108.037 107.7266 111.6776 122.0134 126.2829 106.6848 106.9094 112.6069 106.4369 111.5695 112.2342 119.4287 120.4672 120.1041 119.5296 119.8272 120.6429 110.9202 121.1863 127.8935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 -72.3522 50.5888 167.5667 94.884 -29.3446 -145.0926 -5.9971 173.5773 172.8034 -7.6222 179.0632 -0.9833 0.0421 179.9955 -178.8132 2.9389 0.1695 -178.0783 -176.3307 4.1393 -116.4418 69.4729 -0.3018 177.8551 0.3317 -179.5906 -46.4316 -171.2301 72.3456 133.1012 8.3027 -108.1216 174.1334 -64.4008 52.3896 -62.1306 59.3351 176.1255 56.9272 178.393 -64.8166 -175.6801 5.3045 -1.431 179.5536 175.2898 -3.6365 1.0526 -177.8736 60.965 -179.4279 -59.522 -60.8986 58.7085 178.6144 -178.5245 -58.9174 60.9885 0.9224 -179.1475 179.9401 -0.1298 -61.44 58.4958 177.8565 119.5326 -120.5316 -1.171 -0.1615 179.9347 178.7518 -1.152 179.8175 0.0046 -0.1125 -179.9254 -0.2273 179.6884 179.8277 -0.2566 179.8034 -0.3842 -0.2925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2177.0966873753 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 -0.0442653295 0.000000 6.088794 0.000000 6.092842 2.174758 0.000000 5.174204 2.169642 2.172874 0.000000 7.778310 5.602283 4.093105 6.106383 0.000000 8.129436 4.458319 4.131077 5.951017 2.930372 0.000000 5.949712 2.918721 2.942233 4.212035 3.569530 2.285572 0.000000 10.345812 6.312556 6.004299 7.921270 4.143022 2.229148 4.492083 0.000000 6.787871 3.891565 3.349447 5.058556 2.479330 1.401776 1.272791 3.584854 0.000000 6.733926 4.965859 3.833813 5.612068 1.407856 2.496360 2.499654 4.252600 1.529912 0.000000 7.765245 5.195713 3.329687 5.377068 1.440091 3.609873 3.923921 4.854978 3.121309 2.417021 0.000000 4.557520 3.002545 2.967631 3.674778 4.131905 3.609545 1.394816 5.833899 2.355011 2.951869 4.360335 0.000000 8.559841 4.772770 3.126391 5.262318 2.477858 3.383943 4.052197 4.315509 3.352568 3.310184 1.526359 4.788569 0.000000 4.020714 2.377647 2.373198 2.374143 4.865111 4.603217 2.437256 6.803460 3.420951 3.933222 4.682839 1.409267 4.996893 0.000000 4.018566 4.306784 4.282111 4.784173 4.666512 4.369963 2.433635 6.507856 3.107288 3.325484 5.168139 1.402364 5.859346 2.411228 0.000000 2.723025 3.444186 3.447820 2.704517 5.872911 5.915676 3.710186 8.135303 4.655585 4.922060 5.665722 2.435795 6.158271 1.393143 2.781909 0.000000 8.721198 4.255120 4.504326 6.100946 4.245856 1.395557 2.798358 2.264533 2.486365 3.827478 4.695396 4.186930 4.094009 5.026866 5.068884 6.384957 0.000000 8.996535 5.094365 3.310970 5.150428 3.816558 4.803381 5.154139 5.659922 4.692238 4.650786 2.523423 5.694216 1.531506 5.541093 6.856008 6.565307 5.313539 0.000000 9.274791 5.770593 5.200592 7.170765 2.923202 1.391716 3.611250 1.301552 2.514871 2.970313 3.801522 4.854338 3.585237 5.875478 5.464656 7.154341 2.228257 5.066877 0.000000 5.222881 1.349294 1.361623 1.351326 5.037986 4.632337 2.874090 6.657664 3.738710 4.433898 4.511484 2.522571 4.408230 1.506572 3.796709 2.505652 4.825418 4.656604 5.887328 0.000000 2.728330 4.976808 4.963599 4.961476 5.712996 5.734957 3.707536 7.887854 4.430532 4.454128 6.077909 2.433957 6.880219 2.789601 1.389222 2.415820 6.415685 7.712137 6.820028 4.296136 0.000000 1.755037 4.620759 4.617465 4.093847 6.236003 6.382812 4.194916 8.602847 5.055226 5.131959 6.286376 2.802495 7.000126 2.406675 2.400831 1.389530 6.971172 7.575118 7.553804 3.783695 1.391056 0.000000 10.042176 5.500227 5.631602 7.334998 4.789143 2.193480 4.100349 1.388712 3.553829 4.647382 5.306686 5.494277 4.569940 6.359376 6.300270 7.722938 1.360334 5.783601 2.145930 6.093278 7.671657 8.289314 0.000000 5.763500 4.803480 3.561740 5.079091 2.073776 3.384689 2.616145 5.300927 2.136006 1.095046 2.643824 2.513237 3.737827 3.318513 2.763522 4.098085 4.603952 4.846216 4.037205 4.026803 3.668105 4.237716 5.572890 0.000000 7.092708 5.844197 4.891651 6.578670 2.009712 2.853814 3.113850 4.311964 2.145506 1.094416 3.307550 3.536728 4.232956 4.698798 3.525492 5.584217 4.199177 5.632833 3.042236 5.378753 4.641933 5.553796 4.868473 1.768403 0.000000 6.791663 4.672331 2.672467 4.527823 2.084961 4.008842 3.665139 5.606014 3.176180 2.509853 1.097523 3.772617 2.171748 3.872304 4.592140 4.722381 5.043585 2.795187 4.506508 3.772082 5.334804 5.381619 5.873841 2.278374 3.503214 0.000000 8.411444 6.203674 4.224605 6.178009 2.021993 4.559779 4.991749 5.526226 4.143641 3.224575 1.093373 5.346808 2.159597 5.614770 6.049204 6.476846 5.667772 2.741144 4.517176 5.445004 6.862504 7.045854 6.139819 3.387338 3.938837 1.770991 0.000000 8.135030 3.836042 2.536324 4.664790 2.780661 2.710735 3.235152 3.924899 2.724149 3.164132 2.160409 4.107624 1.091777 4.336965 5.291291 5.609309 3.216048 2.156259 3.258032 3.679583 6.378561 6.503687 3.881145 3.612504 4.124120 2.504153 3.063994 0.000000 9.501399 5.592252 4.146408 6.291645 2.666533 3.390871 4.627645 3.726476 3.735468 3.683606 2.140834 5.540761 1.094184 5.919649 6.537907 7.128471 4.058803 2.172218 3.177208 5.376969 7.652435 7.902622 4.203290 4.340683 4.416370 3.060226 2.503475 1.757534 0.000000 4.874348 5.026133 5.006022 5.755270 4.598108 4.133667 2.651933 6.103247 3.029649 3.194576 5.379496 2.144847 6.100786 3.391155 1.083530 3.865249 4.893364 7.268354 5.076669 4.663772 2.146144 3.384351 6.003725 2.890864 3.066857 4.993734 6.235848 5.557353 6.625194 0.000000 2.859642 3.669706 3.684484 2.335507 6.604197 6.735981 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7.309381 8.483495 2.478770 4.285762 6.909676 8.185655 9.408152 9.269211 7.452414 0.000000 10.888362 6.045217 6.397842 7.983670 5.835821 3.249605 4.989949 2.154777 4.575917 5.720280 6.275260 6.373901 5.396913 7.168988 7.203542 8.534114 2.194573 6.475151 3.166404 6.798982 8.559889 9.144321 1.078574 6.627966 5.935983 6.846006 7.085661 4.693918 4.977984 6.915089 9.229999 2.763929 7.051388 6.211927 7.257024 4.178793 9.273849 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3779325 0.1454323 0.1340482 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= 1.59D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.57D-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 -1580.19154736451 -1580.19154736 1 1.574907188859e+03 -8.070048694919e+03 2.737897536649e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.76% of shell-pairs survive, threshold= 0.20 IRatSp=80. 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= 3.37D+02 8.20D+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= 5.95D+01 1.42D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 7.24D-01 6.69D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 5.60D-03 5.24D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 1.58D-05 2.60D-04. 105 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 2.72D-08 9.69D-06. 45 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 3.89D-11 3.82D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.60D-14 2.08D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 6.22D-17 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 724 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.214 6.390 185.659 17.332 -6.593 170.053 426.707 20.974 281.949 18.007 -23.758 269.800 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT96073.300S Sat Dec 11 00:55:22 2021 8.82625583e-01 -3.38857727e-01 6.89108260e-01 3.13214486e+02 6.39023981e+00 1.85658729e+02 1.73315303e+01 -6.59293748e+00 1.70052513e+02 -0.4828 -0.0024 -0.0018 -0.0014 2.9307 4.6570 21.8919 38.8509 40.4971 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 21.8814 38.8500 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-0.000006571 -0.000010335 0.000019650 0.000010834 -0.000016193 0.000005199 0.000003250 -0.000002487 -0.000014736 0.000000819 -0.000002173 0.000012942 -0.000008056 0.000015492 0.000005821 -0.000013217 -0.000005752 -0.000014466 -0.000006498 0.000023114 -0.000004533 0.000003219 0.000003275 0.000001888 0.000013331 -0.000008489 0.000004353 0.000000291 -0.000006292 0.000009780 -0.000002852 -0.000005889 -0.000004688 -0.000002594 0.000009701 0.000002650 0.000000817 -0.000005454 0.000003926 -0.000000562 0.000009295 0.000004257 -0.000014777 0.000018721 0.000006106 -0.000000712 -0.000003241 -0.000020362 0.000002154 0.000006191 0.000001414 0.000003428 -0.000005373 -0.000002339 0.000004905 0.000001616 -0.000001256 -0.000000896 -0.000003158 -0.000000658 0.000000634 -0.000000811 0.000000000 0.000001091 0.000001623 0.000001230 -0.000000732 0.000003223 0.000000624 0.000001554 -0.000000559 0.000000089 0.000000697 0.000000965 -0.000001376 -0.000000265 0.000001969 0.000000732 -0.000001316 -0.000000795 -0.000003388 -0.000000759 -0.000000095 0.000000568 -0.000001942 -0.000001200 -0.000000331 0.000000526 0.000002482 -0.000000251 0.000001256 0.000001376 0.000000738 0.000000960 -0.000000579 -0.000000761 0.000000843 -0.000000403 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 11-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF10/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2177.0966873753 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 -0.0442653295 0.000000 6.088794 0.000000 6.092842 2.174758 0.000000 5.174204 2.169642 2.172874 0.000000 7.778310 5.602283 4.093105 6.106383 0.000000 8.129436 4.458319 4.131077 5.951017 2.930372 0.000000 5.949712 2.918721 2.942233 4.212035 3.569530 2.285572 0.000000 10.345812 6.312556 6.004299 7.921270 4.143022 2.229148 4.492083 0.000000 6.787871 3.891565 3.349447 5.058556 2.479330 1.401776 1.272791 3.584854 0.000000 6.733926 4.965859 3.833813 5.612068 1.407856 2.496360 2.499654 4.252600 1.529912 0.000000 7.765245 5.195713 3.329687 5.377068 1.440091 3.609873 3.923921 4.854978 3.121309 2.417021 0.000000 4.557520 3.002545 2.967631 3.674778 4.131905 3.609545 1.394816 5.833899 2.355011 2.951869 4.360335 0.000000 8.559841 4.772770 3.126391 5.262318 2.477858 3.383943 4.052197 4.315509 3.352568 3.310184 1.526359 4.788569 0.000000 4.020714 2.377647 2.373198 2.374143 4.865111 4.603217 2.437256 6.803460 3.420951 3.933222 4.682839 1.409267 4.996893 0.000000 4.018566 4.306784 4.282111 4.784173 4.666512 4.369963 2.433635 6.507856 3.107288 3.325484 5.168139 1.402364 5.859346 2.411228 0.000000 2.723025 3.444186 3.447820 2.704517 5.872911 5.915676 3.710186 8.135303 4.655585 4.922060 5.665722 2.435795 6.158271 1.393143 2.781909 0.000000 8.721198 4.255120 4.504326 6.100946 4.245856 1.395557 2.798358 2.264533 2.486365 3.827478 4.695396 4.186930 4.094009 5.026866 5.068884 6.384957 0.000000 8.996535 5.094365 3.310970 5.150428 3.816558 4.803381 5.154139 5.659922 4.692238 4.650786 2.523423 5.694216 1.531506 5.541093 6.856008 6.565307 5.313539 0.000000 9.274791 5.770593 5.200592 7.170765 2.923202 1.391716 3.611250 1.301552 2.514871 2.970313 3.801522 4.854338 3.585237 5.875478 5.464656 7.154341 2.228257 5.066877 0.000000 5.222881 1.349294 1.361623 1.351326 5.037986 4.632337 2.874090 6.657664 3.738710 4.433898 4.511484 2.522571 4.408230 1.506572 3.796709 2.505652 4.825418 4.656604 5.887328 0.000000 2.728330 4.976808 4.963599 4.961476 5.712996 5.734957 3.707536 7.887854 4.430532 4.454128 6.077909 2.433957 6.880219 2.789601 1.389222 2.415820 6.415685 7.712137 6.820028 4.296136 0.000000 1.755037 4.620759 4.617465 4.093847 6.236003 6.382812 4.194916 8.602847 5.055226 5.131959 6.286376 2.802495 7.000126 2.406675 2.400831 1.389530 6.971172 7.575118 7.553804 3.783695 1.391056 0.000000 10.042176 5.500227 5.631602 7.334998 4.789143 2.193480 4.100349 1.388712 3.553829 4.647382 5.306686 5.494277 4.569940 6.359376 6.300270 7.722938 1.360334 5.783601 2.145930 6.093278 7.671657 8.289314 0.000000 5.763500 4.803480 3.561740 5.079091 2.073776 3.384689 2.616145 5.300927 2.136006 1.095046 2.643824 2.513237 3.737827 3.318513 2.763522 4.098085 4.603952 4.846216 4.037205 4.026803 3.668105 4.237716 5.572890 0.000000 7.092708 5.844197 4.891651 6.578670 2.009712 2.853814 3.113850 4.311964 2.145506 1.094416 3.307550 3.536728 4.232956 4.698798 3.525492 5.584217 4.199177 5.632833 3.042236 5.378753 4.641933 5.553796 4.868473 1.768403 0.000000 6.791663 4.672331 2.672467 4.527823 2.084961 4.008842 3.665139 5.606014 3.176180 2.509853 1.097523 3.772617 2.171748 3.872304 4.592140 4.722381 5.043585 2.795187 4.506508 3.772082 5.334804 5.381619 5.873841 2.278374 3.503214 0.000000 8.411444 6.203674 4.224605 6.178009 2.021993 4.559779 4.991749 5.526226 4.143641 3.224575 1.093373 5.346808 2.159597 5.614770 6.049204 6.476846 5.667772 2.741144 4.517176 5.445004 6.862504 7.045854 6.139819 3.387338 3.938837 1.770991 0.000000 8.135030 3.836042 2.536324 4.664790 2.780661 2.710735 3.235152 3.924899 2.724149 3.164132 2.160409 4.107624 1.091777 4.336965 5.291291 5.609309 3.216048 2.156259 3.258032 3.679583 6.378561 6.503687 3.881145 3.612504 4.124120 2.504153 3.063994 0.000000 9.501399 5.592252 4.146408 6.291645 2.666533 3.390871 4.627645 3.726476 3.735468 3.683606 2.140834 5.540761 1.094184 5.919649 6.537907 7.128471 4.058803 2.172218 3.177208 5.376969 7.652435 7.902622 4.203290 4.340683 4.416370 3.060226 2.503475 1.757534 0.000000 4.874348 5.026133 5.006022 5.755270 4.598108 4.133667 2.651933 6.103247 3.029649 3.194576 5.379496 2.144847 6.100786 3.391155 1.083530 3.865249 4.893364 7.268354 5.076669 4.663772 2.146144 3.384351 6.003725 2.890864 3.066857 4.993734 6.235848 5.557353 6.625194 0.000000 2.859642 3.669706 3.684484 2.335507 6.604197 6.735981 4.583110 8.924929 5.525950 5.790069 6.195270 3.414333 6.596852 2.149294 3.862744 1.080840 7.129898 6.766666 7.979430 2.703605 3.394178 2.146658 8.462428 4.952594 6.530622 5.191774 6.943618 6.083836 7.625829 4.946080 0.000000 8.246539 3.482163 4.208091 5.495134 4.861396 2.156176 2.571886 3.324821 2.771312 4.269724 5.153361 3.850959 4.530051 4.533748 4.823430 5.867827 1.075055 5.580114 3.249458 4.265665 6.091613 6.526859 2.240562 4.847367 4.738623 5.298901 6.193210 3.513233 4.701062 4.796324 6.556054 0.000000 8.226444 4.575871 2.665543 4.261369 4.160718 5.159278 5.017240 6.351009 4.789259 4.767714 2.792203 5.319055 2.178989 4.923381 6.503158 5.818428 5.660208 1.093596 5.661228 3.968435 7.210088 6.901799 6.337804 4.727511 5.821858 2.617368 3.102929 2.513196 3.084379 7.062223 5.896840 5.748390 0.000000 9.716625 5.203250 3.760828 5.461413 4.637189 5.096060 5.601562 5.698591 5.209673 5.415988 3.476341 6.271651 2.174520 6.084120 7.520736 7.171794 5.337063 1.092299 5.340858 5.016720 8.428829 8.266061 5.678562 5.704993 6.383278 3.794982 3.746554 2.494517 2.513906 7.926716 7.324729 5.556576 1.764122 0.000000 9.595354 6.135579 4.235587 6.006189 4.099188 5.564517 6.028905 6.244633 5.447310 5.145042 2.784939 6.508479 2.182828 6.377214 7.572398 7.308810 6.194607 1.094650 5.631101 5.590094 8.377400 8.250138 6.554795 5.322021 6.051327 3.162045 2.551455 3.075212 2.535852 7.951311 7.489455 6.558821 1.770744 1.766207 0.000000 9.344419 6.403336 5.525746 7.562259 2.384482 2.164162 4.079628 2.123822 2.839291 2.702274 3.481531 5.146155 3.605803 6.187257 5.610315 7.377828 3.255815 5.108437 1.076349 6.312738 6.901132 7.680352 3.196857 3.790368 2.595506 4.284744 4.008211 3.575126 3.139619 5.176648 8.218743 4.228805 5.737056 5.541722 5.491667 0.000000 2.867485 6.030517 6.018918 6.013332 6.356008 6.455797 4.581534 8.524814 5.190830 5.078782 6.858726 3.414226 7.764467 3.872106 2.151020 3.395126 7.180528 8.655070 7.445637 5.378623 1.082534 2.148841 8.381355 4.318934 5.060459 6.160057 7.578157 7.309381 8.483495 2.478770 4.285762 6.909676 8.185655 9.408152 9.269211 7.452414 0.000000 10.888362 6.045217 6.397842 7.983670 5.835821 3.249605 4.989949 2.154777 4.575917 5.720280 6.275260 6.373901 5.396913 7.168988 7.203542 8.534114 2.194573 6.475151 3.166404 6.798982 8.559889 9.144321 1.078574 6.627966 5.935983 6.846006 7.085661 4.693918 4.977984 6.915089 9.229999 2.763929 7.051388 6.211927 7.257024 4.178793 9.273849 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3779325 0.1454323 0.1340482 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= 1.59D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.57D-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 -1580.19154736464 -1580.19154736 1 1.574907187803e+03 -8.070048695125e+03 2.737897537912e+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. PT978.600S Sat Dec 11 00:56:08 2021 GINC-CIBELES2-315 PAULAPLA 11-Dec-2021 0 Wavefunction triflumizole_E CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1915474 RMSD=3.772e-09 Dipole=-0.8243736,0.8290842,-0.0418427 Quadrupole=-12.6515876,6.09472,6.5568676,-2.3647631,5.9499954,-1.3207032 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.3251399888 1.2267305693 -0.3268605205 0 -0.6593484945 -2.629964367 0.3286617261 0 -0.0588324279 -1.0618032014 1.7106249565 0 -1.9935901383 -2.0262655446 1.9295029627 0 2.339944328 2.0890871998 0.6756036208 0 2.6424725843 -0.0901335373 -1.2599983393 0 0.3725110273 -0.3028053915 -1.099108649 0 4.8261072698 -0.2396727513 -1.6824674382 0 1.3912576897 0.436538164 -0.9106355648 0 1.3798518119 1.8503035432 -0.3260260998 0 2.0947204574 1.4663154765 1.9507050113 0 -0.9404450158 0.108527176 -0.8700573088 0 2.8052918916 0.1252450796 2.1131564551 0 -1.7295893431 -0.51753653 0.1155030031 0 -1.5491022399 1.0675333484 -1.6925342371 0 -3.0676732089 -0.1681815008 0.2838177144 0 2.8799875648 -1.397565113 -1.686366632 0 2.6322053102 -0.4256176445 3.5316421219 0 3.8758449302 0.5542279689 -1.2815178039 0 -1.1164171487 -1.5607073636 1.0130397448 0 -2.8851855447 1.4131965431 -1.5333576457 0 -3.6376948455 0.7942662291 -0.5405378141 0 4.2161470835 -1.4617452721 -1.9334844652 0 0.3670985568 2.0535232796 0.0375098214 0 1.594458417 2.5610990498 -1.1300540596 0 1.0142365533 1.3534838144 2.1068446568 0 2.4681796909 2.1784572492 2.6915464079 0 2.4141330742 -0.596348075 1.3932433845 0 3.8656725213 0.2653781768 1.8825162083 0 -0.9608247694 1.5297435161 -2.476325479 0 -3.6599293024 -0.6450074865 1.0519880514 0 2.078679764 -2.1105543394 -1.7591295501 0 1.5766404163 -0.5938634141 3.7627901316 0 3.1513865817 -1.3800789791 3.6437624749 0 3.037153791 0.2638967841 4.2792016744 0 3.9907248708 1.5772173247 -0.9671583013 0 -3.3401998188 2.1562698509 -2.1757620798 0 4.7863843528 -2.3105812414 -2.2764559315 Gaussian 16 11-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF10/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triflumizole_E CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2177.0966873753 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 -0.0442653295 0.000000 6.088794 0.000000 6.092842 2.174758 0.000000 5.174204 2.169642 2.172874 0.000000 7.778310 5.602283 4.093105 6.106383 0.000000 8.129436 4.458319 4.131077 5.951017 2.930372 0.000000 5.949712 2.918721 2.942233 4.212035 3.569530 2.285572 0.000000 10.345812 6.312556 6.004299 7.921270 4.143022 2.229148 4.492083 0.000000 6.787871 3.891565 3.349447 5.058556 2.479330 1.401776 1.272791 3.584854 0.000000 6.733926 4.965859 3.833813 5.612068 1.407856 2.496360 2.499654 4.252600 1.529912 0.000000 7.765245 5.195713 3.329687 5.377068 1.440091 3.609873 3.923921 4.854978 3.121309 2.417021 0.000000 4.557520 3.002545 2.967631 3.674778 4.131905 3.609545 1.394816 5.833899 2.355011 2.951869 4.360335 0.000000 8.559841 4.772770 3.126391 5.262318 2.477858 3.383943 4.052197 4.315509 3.352568 3.310184 1.526359 4.788569 0.000000 4.020714 2.377647 2.373198 2.374143 4.865111 4.603217 2.437256 6.803460 3.420951 3.933222 4.682839 1.409267 4.996893 0.000000 4.018566 4.306784 4.282111 4.784173 4.666512 4.369963 2.433635 6.507856 3.107288 3.325484 5.168139 1.402364 5.859346 2.411228 0.000000 2.723025 3.444186 3.447820 2.704517 5.872911 5.915676 3.710186 8.135303 4.655585 4.922060 5.665722 2.435795 6.158271 1.393143 2.781909 0.000000 8.721198 4.255120 4.504326 6.100946 4.245856 1.395557 2.798358 2.264533 2.486365 3.827478 4.695396 4.186930 4.094009 5.026866 5.068884 6.384957 0.000000 8.996535 5.094365 3.310970 5.150428 3.816558 4.803381 5.154139 5.659922 4.692238 4.650786 2.523423 5.694216 1.531506 5.541093 6.856008 6.565307 5.313539 0.000000 9.274791 5.770593 5.200592 7.170765 2.923202 1.391716 3.611250 1.301552 2.514871 2.970313 3.801522 4.854338 3.585237 5.875478 5.464656 7.154341 2.228257 5.066877 0.000000 5.222881 1.349294 1.361623 1.351326 5.037986 4.632337 2.874090 6.657664 3.738710 4.433898 4.511484 2.522571 4.408230 1.506572 3.796709 2.505652 4.825418 4.656604 5.887328 0.000000 2.728330 4.976808 4.963599 4.961476 5.712996 5.734957 3.707536 7.887854 4.430532 4.454128 6.077909 2.433957 6.880219 2.789601 1.389222 2.415820 6.415685 7.712137 6.820028 4.296136 0.000000 1.755037 4.620759 4.617465 4.093847 6.236003 6.382812 4.194916 8.602847 5.055226 5.131959 6.286376 2.802495 7.000126 2.406675 2.400831 1.389530 6.971172 7.575118 7.553804 3.783695 1.391056 0.000000 10.042176 5.500227 5.631602 7.334998 4.789143 2.193480 4.100349 1.388712 3.553829 4.647382 5.306686 5.494277 4.569940 6.359376 6.300270 7.722938 1.360334 5.783601 2.145930 6.093278 7.671657 8.289314 0.000000 5.763500 4.803480 3.561740 5.079091 2.073776 3.384689 2.616145 5.300927 2.136006 1.095046 2.643824 2.513237 3.737827 3.318513 2.763522 4.098085 4.603952 4.846216 4.037205 4.026803 3.668105 4.237716 5.572890 0.000000 7.092708 5.844197 4.891651 6.578670 2.009712 2.853814 3.113850 4.311964 2.145506 1.094416 3.307550 3.536728 4.232956 4.698798 3.525492 5.584217 4.199177 5.632833 3.042236 5.378753 4.641933 5.553796 4.868473 1.768403 0.000000 6.791663 4.672331 2.672467 4.527823 2.084961 4.008842 3.665139 5.606014 3.176180 2.509853 1.097523 3.772617 2.171748 3.872304 4.592140 4.722381 5.043585 2.795187 4.506508 3.772082 5.334804 5.381619 5.873841 2.278374 3.503214 0.000000 8.411444 6.203674 4.224605 6.178009 2.021993 4.559779 4.991749 5.526226 4.143641 3.224575 1.093373 5.346808 2.159597 5.614770 6.049204 6.476846 5.667772 2.741144 4.517176 5.445004 6.862504 7.045854 6.139819 3.387338 3.938837 1.770991 0.000000 8.135030 3.836042 2.536324 4.664790 2.780661 2.710735 3.235152 3.924899 2.724149 3.164132 2.160409 4.107624 1.091777 4.336965 5.291291 5.609309 3.216048 2.156259 3.258032 3.679583 6.378561 6.503687 3.881145 3.612504 4.124120 2.504153 3.063994 0.000000 9.501399 5.592252 4.146408 6.291645 2.666533 3.390871 4.627645 3.726476 3.735468 3.683606 2.140834 5.540761 1.094184 5.919649 6.537907 7.128471 4.058803 2.172218 3.177208 5.376969 7.652435 7.902622 4.203290 4.340683 4.416370 3.060226 2.503475 1.757534 0.000000 4.874348 5.026133 5.006022 5.755270 4.598108 4.133667 2.651933 6.103247 3.029649 3.194576 5.379496 2.144847 6.100786 3.391155 1.083530 3.865249 4.893364 7.268354 5.076669 4.663772 2.146144 3.384351 6.003725 2.890864 3.066857 4.993734 6.235848 5.557353 6.625194 0.000000 2.859642 3.669706 3.684484 2.335507 6.604197 6.735981 4.583110 8.924929 5.525950 5.790069 6.195270 3.414333 6.596852 2.149294 3.862744 1.080840 7.129898 6.766666 7.979430 2.703605 3.394178 2.146658 8.462428 4.952594 6.530622 5.191774 6.943618 6.083836 7.625829 4.946080 0.000000 8.246539 3.482163 4.208091 5.495134 4.861396 2.156176 2.571886 3.324821 2.771312 4.269724 5.153361 3.850959 4.530051 4.533748 4.823430 5.867827 1.075055 5.580114 3.249458 4.265665 6.091613 6.526859 2.240562 4.847367 4.738623 5.298901 6.193210 3.513233 4.701062 4.796324 6.556054 0.000000 8.226444 4.575871 2.665543 4.261369 4.160718 5.159278 5.017240 6.351009 4.789259 4.767714 2.792203 5.319055 2.178989 4.923381 6.503158 5.818428 5.660208 1.093596 5.661228 3.968435 7.210088 6.901799 6.337804 4.727511 5.821858 2.617368 3.102929 2.513196 3.084379 7.062223 5.896840 5.748390 0.000000 9.716625 5.203250 3.760828 5.461413 4.637189 5.096060 5.601562 5.698591 5.209673 5.415988 3.476341 6.271651 2.174520 6.084120 7.520736 7.171794 5.337063 1.092299 5.340858 5.016720 8.428829 8.266061 5.678562 5.704993 6.383278 3.794982 3.746554 2.494517 2.513906 7.926716 7.324729 5.556576 1.764122 0.000000 9.595354 6.135579 4.235587 6.006189 4.099188 5.564517 6.028905 6.244633 5.447310 5.145042 2.784939 6.508479 2.182828 6.377214 7.572398 7.308810 6.194607 1.094650 5.631101 5.590094 8.377400 8.250138 6.554795 5.322021 6.051327 3.162045 2.551455 3.075212 2.535852 7.951311 7.489455 6.558821 1.770744 1.766207 0.000000 9.344419 6.403336 5.525746 7.562259 2.384482 2.164162 4.079628 2.123822 2.839291 2.702274 3.481531 5.146155 3.605803 6.187257 5.610315 7.377828 3.255815 5.108437 1.076349 6.312738 6.901132 7.680352 3.196857 3.790368 2.595506 4.284744 4.008211 3.575126 3.139619 5.176648 8.218743 4.228805 5.737056 5.541722 5.491667 0.000000 2.867485 6.030517 6.018918 6.013332 6.356008 6.455797 4.581534 8.524814 5.190830 5.078782 6.858726 3.414226 7.764467 3.872106 2.151020 3.395126 7.180528 8.655070 7.445637 5.378623 1.082534 2.148841 8.381355 4.318934 5.060459 6.160057 7.578157 7.309381 8.483495 2.478770 4.285762 6.909676 8.185655 9.408152 9.269211 7.452414 0.000000 10.888362 6.045217 6.397842 7.983670 5.835821 3.249605 4.989949 2.154777 4.575917 5.720280 6.275260 6.373901 5.396913 7.168988 7.203542 8.534114 2.194573 6.475151 3.166404 6.798982 8.559889 9.144321 1.078574 6.627966 5.935983 6.846006 7.085661 4.693918 4.977984 6.915089 9.229999 2.763929 7.051388 6.211927 7.257024 4.178793 9.273849 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3779325 0.1454323 0.1340482 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= 1.59D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.57D-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 -1580.19154736464 -1580.19154736 1 1.574907187803e+03 -8.070048695125e+03 2.737897537912e+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 3.8969 318.16 0.1253 0.000 88 90 0.34449 89 90 0.58163 -1580.04833956 2 Singlet-A 4.1280 300.35 0.0112 0.000 88 90 0.59072 89 90 -0.36704 3 Singlet-A 4.5118 274.80 0.0177 0.000 84 90 0.15052 84 92 -0.14303 88 91 0.35942 89 91 0.55082 4 Singlet-A 4.7773 259.53 0.0063 0.000 88 91 0.57003 89 91 -0.39884 5 Singlet-A 4.8660 254.80 0.0205 0.000 86 90 -0.36006 86 91 -0.10528 87 90 0.55464 87 91 0.13030 6 Singlet-A 4.9916 248.39 0.2267 0.000 85 90 0.16345 86 90 0.53645 87 90 0.30819 89 92 0.24289 7 Singlet-A 5.0792 244.10 0.1092 0.000 84 90 -0.13495 85 90 -0.39129 86 90 -0.11070 89 92 0.53719 8 Singlet-A 5.1621 240.18 0.1469 0.000 88 92 0.64823 89 92 -0.20916 9 Singlet-A 5.2921 234.28 0.0163 0.000 84 90 -0.11520 85 90 0.50390 86 90 -0.16815 87 90 -0.22620 87 91 0.13111 87 92 0.10372 88 92 0.15183 89 92 0.24947 10 Singlet-A 5.5307 224.18 0.0150 0.000 84 90 0.42956 84 91 0.13138 85 91 -0.17217 86 91 -0.29890 87 91 -0.34687 89 92 0.10373 PT34728.700S Sat Dec 11 01:23:20 2021 GINC-CIBELES2-315 PAULAPLA 11-Dec-2021 0 Electronic spectrum triflumizole_E CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1915474 RMSD=2.913e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.3251399888 1.2267305693 -0.3268605205 0 -0.6593484945 -2.629964367 0.3286617261 0 -0.0588324279 -1.0618032014 1.7106249565 0 -1.9935901383 -2.0262655446 1.9295029627 0 2.339944328 2.0890871998 0.6756036208 0 2.6424725843 -0.0901335373 -1.2599983393 0 0.3725110273 -0.3028053915 -1.099108649 0 4.8261072698 -0.2396727513 -1.6824674382 0 1.3912576897 0.436538164 -0.9106355648 0 1.3798518119 1.8503035432 -0.3260260998 0 2.0947204574 1.4663154765 1.9507050113 0 -0.9404450158 0.108527176 -0.8700573088 0 2.8052918916 0.1252450796 2.1131564551 0 -1.7295893431 -0.51753653 0.1155030031 0 -1.5491022399 1.0675333484 -1.6925342371 0 -3.0676732089 -0.1681815008 0.2838177144 0 2.8799875648 -1.397565113 -1.686366632 0 2.6322053102 -0.4256176445 3.5316421219 0 3.8758449302 0.5542279689 -1.2815178039 0 -1.1164171487 -1.5607073636 1.0130397448 0 -2.8851855447 1.4131965431 -1.5333576457 0 -3.6376948455 0.7942662291 -0.5405378141 0 4.2161470835 -1.4617452721 -1.9334844652 0 0.3670985568 2.0535232796 0.0375098214 0 1.594458417 2.5610990498 -1.1300540596 0 1.0142365533 1.3534838144 2.1068446568 0 2.4681796909 2.1784572492 2.6915464079 0 2.4141330742 -0.596348075 1.3932433845 0 3.8656725213 0.2653781768 1.8825162083 0 -0.9608247694 1.5297435161 -2.476325479 0 -3.6599293024 -0.6450074865 1.0519880514 0 2.078679764 -2.1105543394 -1.7591295501 0 1.5766404163 -0.5938634141 3.7627901316 0 3.1513865817 -1.3800789791 3.6437624749 0 3.037153791 0.2638967841 4.2792016744 0 3.9907248708 1.5772173247 -0.9671583013 0 -3.3401998188 2.1562698509 -2.1757620798 0 4.7863843528 -2.3105812414 -2.2764559315 Gaussian 16 11-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF10/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1040 A 1040 1516 1178 89 89 2177.0966873753 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 -0.0442653295 0.000000 6.088794 0.000000 6.092842 2.174758 0.000000 5.174204 2.169642 2.172874 0.000000 7.778310 5.602283 4.093105 6.106383 0.000000 8.129436 4.458319 4.131077 5.951017 2.930372 0.000000 5.949712 2.918721 2.942233 4.212035 3.569530 2.285572 0.000000 10.345812 6.312556 6.004299 7.921270 4.143022 2.229148 4.492083 0.000000 6.787871 3.891565 3.349447 5.058556 2.479330 1.401776 1.272791 3.584854 0.000000 6.733926 4.965859 3.833813 5.612068 1.407856 2.496360 2.499654 4.252600 1.529912 0.000000 7.765245 5.195713 3.329687 5.377068 1.440091 3.609873 3.923921 4.854978 3.121309 2.417021 0.000000 4.557520 3.002545 2.967631 3.674778 4.131905 3.609545 1.394816 5.833899 2.355011 2.951869 4.360335 0.000000 8.559841 4.772770 3.126391 5.262318 2.477858 3.383943 4.052197 4.315509 3.352568 3.310184 1.526359 4.788569 0.000000 4.020714 2.377647 2.373198 2.374143 4.865111 4.603217 2.437256 6.803460 3.420951 3.933222 4.682839 1.409267 4.996893 0.000000 4.018566 4.306784 4.282111 4.784173 4.666512 4.369963 2.433635 6.507856 3.107288 3.325484 5.168139 1.402364 5.859346 2.411228 0.000000 2.723025 3.444186 3.447820 2.704517 5.872911 5.915676 3.710186 8.135303 4.655585 4.922060 5.665722 2.435795 6.158271 1.393143 2.781909 0.000000 8.721198 4.255120 4.504326 6.100946 4.245856 1.395557 2.798358 2.264533 2.486365 3.827478 4.695396 4.186930 4.094009 5.026866 5.068884 6.384957 0.000000 8.996535 5.094365 3.310970 5.150428 3.816558 4.803381 5.154139 5.659922 4.692238 4.650786 2.523423 5.694216 1.531506 5.541093 6.856008 6.565307 5.313539 0.000000 9.274791 5.770593 5.200592 7.170765 2.923202 1.391716 3.611250 1.301552 2.514871 2.970313 3.801522 4.854338 3.585237 5.875478 5.464656 7.154341 2.228257 5.066877 0.000000 5.222881 1.349294 1.361623 1.351326 5.037986 4.632337 2.874090 6.657664 3.738710 4.433898 4.511484 2.522571 4.408230 1.506572 3.796709 2.505652 4.825418 4.656604 5.887328 0.000000 2.728330 4.976808 4.963599 4.961476 5.712996 5.734957 3.707536 7.887854 4.430532 4.454128 6.077909 2.433957 6.880219 2.789601 1.389222 2.415820 6.415685 7.712137 6.820028 4.296136 0.000000 1.755037 4.620759 4.617465 4.093847 6.236003 6.382812 4.194916 8.602847 5.055226 5.131959 6.286376 2.802495 7.000126 2.406675 2.400831 1.389530 6.971172 7.575118 7.553804 3.783695 1.391056 0.000000 10.042176 5.500227 5.631602 7.334998 4.789143 2.193480 4.100349 1.388712 3.553829 4.647382 5.306686 5.494277 4.569940 6.359376 6.300270 7.722938 1.360334 5.783601 2.145930 6.093278 7.671657 8.289314 0.000000 5.763500 4.803480 3.561740 5.079091 2.073776 3.384689 2.616145 5.300927 2.136006 1.095046 2.643824 2.513237 3.737827 3.318513 2.763522 4.098085 4.603952 4.846216 4.037205 4.026803 3.668105 4.237716 5.572890 0.000000 7.092708 5.844197 4.891651 6.578670 2.009712 2.853814 3.113850 4.311964 2.145506 1.094416 3.307550 3.536728 4.232956 4.698798 3.525492 5.584217 4.199177 5.632833 3.042236 5.378753 4.641933 5.553796 4.868473 1.768403 0.000000 6.791663 4.672331 2.672467 4.527823 2.084961 4.008842 3.665139 5.606014 3.176180 2.509853 1.097523 3.772617 2.171748 3.872304 4.592140 4.722381 5.043585 2.795187 4.506508 3.772082 5.334804 5.381619 5.873841 2.278374 3.503214 0.000000 8.411444 6.203674 4.224605 6.178009 2.021993 4.559779 4.991749 5.526226 4.143641 3.224575 1.093373 5.346808 2.159597 5.614770 6.049204 6.476846 5.667772 2.741144 4.517176 5.445004 6.862504 7.045854 6.139819 3.387338 3.938837 1.770991 0.000000 8.135030 3.836042 2.536324 4.664790 2.780661 2.710735 3.235152 3.924899 2.724149 3.164132 2.160409 4.107624 1.091777 4.336965 5.291291 5.609309 3.216048 2.156259 3.258032 3.679583 6.378561 6.503687 3.881145 3.612504 4.124120 2.504153 3.063994 0.000000 9.501399 5.592252 4.146408 6.291645 2.666533 3.390871 4.627645 3.726476 3.735468 3.683606 2.140834 5.540761 1.094184 5.919649 6.537907 7.128471 4.058803 2.172218 3.177208 5.376969 7.652435 7.902622 4.203290 4.340683 4.416370 3.060226 2.503475 1.757534 0.000000 4.874348 5.026133 5.006022 5.755270 4.598108 4.133667 2.651933 6.103247 3.029649 3.194576 5.379496 2.144847 6.100786 3.391155 1.083530 3.865249 4.893364 7.268354 5.076669 4.663772 2.146144 3.384351 6.003725 2.890864 3.066857 4.993734 6.235848 5.557353 6.625194 0.000000 2.859642 3.669706 3.684484 2.335507 6.604197 6.735981 4.583110 8.924929 5.525950 5.790069 6.195270 3.414333 6.596852 2.149294 3.862744 1.080840 7.129898 6.766666 7.979430 2.703605 3.394178 2.146658 8.462428 4.952594 6.530622 5.191774 6.943618 6.083836 7.625829 4.946080 0.000000 8.246539 3.482163 4.208091 5.495134 4.861396 2.156176 2.571886 3.324821 2.771312 4.269724 5.153361 3.850959 4.530051 4.533748 4.823430 5.867827 1.075055 5.580114 3.249458 4.265665 6.091613 6.526859 2.240562 4.847367 4.738623 5.298901 6.193210 3.513233 4.701062 4.796324 6.556054 0.000000 8.226444 4.575871 2.665543 4.261369 4.160718 5.159278 5.017240 6.351009 4.789259 4.767714 2.792203 5.319055 2.178989 4.923381 6.503158 5.818428 5.660208 1.093596 5.661228 3.968435 7.210088 6.901799 6.337804 4.727511 5.821858 2.617368 3.102929 2.513196 3.084379 7.062223 5.896840 5.748390 0.000000 9.716625 5.203250 3.760828 5.461413 4.637189 5.096060 5.601562 5.698591 5.209673 5.415988 3.476341 6.271651 2.174520 6.084120 7.520736 7.171794 5.337063 1.092299 5.340858 5.016720 8.428829 8.266061 5.678562 5.704993 6.383278 3.794982 3.746554 2.494517 2.513906 7.926716 7.324729 5.556576 1.764122 0.000000 9.595354 6.135579 4.235587 6.006189 4.099188 5.564517 6.028905 6.244633 5.447310 5.145042 2.784939 6.508479 2.182828 6.377214 7.572398 7.308810 6.194607 1.094650 5.631101 5.590094 8.377400 8.250138 6.554795 5.322021 6.051327 3.162045 2.551455 3.075212 2.535852 7.951311 7.489455 6.558821 1.770744 1.766207 0.000000 9.344419 6.403336 5.525746 7.562259 2.384482 2.164162 4.079628 2.123822 2.839291 2.702274 3.481531 5.146155 3.605803 6.187257 5.610315 7.377828 3.255815 5.108437 1.076349 6.312738 6.901132 7.680352 3.196857 3.790368 2.595506 4.284744 4.008211 3.575126 3.139619 5.176648 8.218743 4.228805 5.737056 5.541722 5.491667 0.000000 2.867485 6.030517 6.018918 6.013332 6.356008 6.455797 4.581534 8.524814 5.190830 5.078782 6.858726 3.414226 7.764467 3.872106 2.151020 3.395126 7.180528 8.655070 7.445637 5.378623 1.082534 2.148841 8.381355 4.318934 5.060459 6.160057 7.578157 7.309381 8.483495 2.478770 4.285762 6.909676 8.185655 9.408152 9.269211 7.452414 0.000000 10.888362 6.045217 6.397842 7.983670 5.835821 3.249605 4.989949 2.154777 4.575917 5.720280 6.275260 6.373901 5.396913 7.168988 7.203542 8.534114 2.194573 6.475151 3.166404 6.798982 8.559889 9.144321 1.078574 6.627966 5.935983 6.846006 7.085661 4.693918 4.977984 6.915089 9.229999 2.763929 7.051388 6.211927 7.257024 4.178793 9.273849 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3779325 0.1454323 0.1340482 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= 1.10D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.44D-07 NBFU= 1037 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1151 1148 1148 1148 1151 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19569046431 -1580.23435094257 -0.038660478269 -1580.27299196811 -0.038641025540 -1580.27372923733 -0.000737269219 -1580.27379228686 -0.000063049524 -1580.27379996113 -0.000007674276 -1580.27380161082 -0.000001649688 -1580.27380166822 -0.000000057397 -1580.27380169172 -0.000000023500 -1580.27380169285 -0.000000001133 -1580.27380169289 -0.000000000035 -1580.27380169294 -0.000000000050 -1580.27380169293 0.000000000002 -1580.27380169 13 1.574522374871e+03 -8.070253489499e+03 2.738404890890e+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. PT43289.800S Sat Dec 11 01:58:21 2021 GINC-CIBELES2-315 PAULAPLA 11-Dec-2021 0 Single Point triflumizole_E CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2738017 RMSD=2.610e-09 Dipole=-0.7374153,0.8026764,-0.0246348 Quadrupole=-12.4986403,6.1009627,6.3976777,-1.97841,5.8403608,-1.2323062 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.3251399888 1.2267305693 -0.3268605205 0 -0.6593484945 -2.629964367 0.3286617261 0 -0.0588324279 -1.0618032014 1.7106249565 0 -1.9935901383 -2.0262655446 1.9295029627 0 2.339944328 2.0890871998 0.6756036208 0 2.6424725843 -0.0901335373 -1.2599983393 0 0.3725110273 -0.3028053915 -1.099108649 0 4.8261072698 -0.2396727513 -1.6824674382 0 1.3912576897 0.436538164 -0.9106355648 0 1.3798518119 1.8503035432 -0.3260260998 0 2.0947204574 1.4663154765 1.9507050113 0 -0.9404450158 0.108527176 -0.8700573088 0 2.8052918916 0.1252450796 2.1131564551 0 -1.7295893431 -0.51753653 0.1155030031 0 -1.5491022399 1.0675333484 -1.6925342371 0 -3.0676732089 -0.1681815008 0.2838177144 0 2.8799875648 -1.397565113 -1.686366632 0 2.6322053102 -0.4256176445 3.5316421219 0 3.8758449302 0.5542279689 -1.2815178039 0 -1.1164171487 -1.5607073636 1.0130397448 0 -2.8851855447 1.4131965431 -1.5333576457 0 -3.6376948455 0.7942662291 -0.5405378141 0 4.2161470835 -1.4617452721 -1.9334844652 0 0.3670985568 2.0535232796 0.0375098214 0 1.594458417 2.5610990498 -1.1300540596 0 1.0142365533 1.3534838144 2.1068446568 0 2.4681796909 2.1784572492 2.6915464079 0 2.4141330742 -0.596348075 1.3932433845 0 3.8656725213 0.2653781768 1.8825162083 0 -0.9608247694 1.5297435161 -2.476325479 0 -3.6599293024 -0.6450074865 1.0519880514 0 2.078679764 -2.1105543394 -1.7591295501 0 1.5766404163 -0.5938634141 3.7627901316 0 3.1513865817 -1.3800789791 3.6437624749 0 3.037153791 0.2638967841 4.2792016744 0 3.9907248708 1.5772173247 -0.9671583013 0 -3.3401998188 2.1562698509 -2.1757620798 0 4.7863843528 -2.3105812414 -2.2764559315