Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RR CONF44 gas EM64L-G16RevC.01 6-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2617306/Gau-107850.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2617306/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF44/opt- #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 propiconazole_RR CONF44 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 39 35 35 16 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 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 3 3 0 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 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 -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 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7329 1.7233 1.3949 1.4208 1.3928 1.4098 1.3352 1.4349 1.342 1.3107 1.3068 1.3497 1.5355 1.5302 1.5393 1.519 1.0941 1.0977 1.0901 1.5254 1.0945 1.0965 1.0886 1.0897 1.3928 1.3915 1.5228 1.0914 1.0926 1.3863 1.3836 1.0808 1.0904 1.0918 1.0898 1.3835 1.0806 1.3835 1.0806 1.0796 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.546 106.6399 121.7693 109.6505 128.2747 102.5892 102.5227 105.641 107.8764 112.0605 109.1262 110.6095 111.3143 103.2975 112.4089 107.0076 112.9711 110.7571 110.0834 104.2096 111.4611 108.4753 111.1179 113.3017 108.2502 115.0359 108.9434 107.4675 109.4601 109.3928 106.16 112.6351 108.0283 109.5395 109.0448 109.1202 108.3802 123.5099 119.3788 117.0664 114.2294 109.4174 107.949 109.8456 109.1014 105.9539 121.8455 116.2559 121.8677 122.1884 118.9318 118.8771 112.1993 111.52 110.8965 107.6733 106.9116 107.3897 119.1979 120.2054 120.5947 119.0448 120.424 120.5298 110.2503 123.0277 126.7216 119.3431 120.0787 120.5749 114.9801 121.7726 123.2462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 29.9782 146.5816 -90.5439 -12.8645 109.2242 -129.8083 -35.4789 -151.2315 85.9866 26.538 -93.3889 147.5244 -174.896 -0.7503 73.5201 -165.982 -48.1182 -99.4515 21.0463 138.9101 0.9031 -179.3226 174.5612 -5.6644 0.3841 -179.2517 -0.6128 179.6233 0.1353 179.7652 164.4404 44.5281 -73.6836 -81.2486 158.8391 40.6274 41.1107 -78.8017 162.9866 -47.1301 135.3835 -164.7238 17.7898 73.7772 -103.7092 -8.3042 111.8539 -126.0138 -130.0153 -9.8571 112.2751 105.9631 -133.8787 -11.7465 60.0417 -63.261 -177.874 176.4657 53.163 -61.4499 -59.1437 177.5536 62.9406 61.8968 -61.7015 -176.5699 -175.0758 61.3259 -53.5425 -59.143 177.2587 62.3902 -2.2794 179.8207 175.2608 -2.6391 -179.8872 0.7245 2.4663 -176.922 -65.6812 55.2077 174.8398 57.6863 178.5752 -61.7928 173.4229 -65.6882 53.9438 -177.0524 2.4411 0.9584 -179.548 -0.6067 179.8189 178.7819 -0.7924 -179.6421 1.0226 0.8664 -178.4689 179.4746 -1.195 -0.9515 178.3789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2231.5399453660 39 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= 602 RedAO= T EigKep= 1.81D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.30D-07 NBFU= 599 Berny optimization. local minimum Step number 15 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00285 0.00398 0.00453 0.00512 0.00761 0.01196 0.01551 0.01789 0.02035 0.02221 0.02256 0.02276 0.02288 0.02302 0.02307 0.02310 0.02603 0.02627 0.03246 0.03531 0.03677 0.04187 0.04538 0.04675 0.04856 0.04874 0.04921 0.05130 0.05479 0.05582 0.05607 0.05681 0.06616 0.06980 0.07871 0.08632 0.08739 0.09063 0.09617 0.10587 0.11210 0.11386 0.12304 0.12424 0.13157 0.15122 0.15446 0.15924 0.15997 0.16000 0.16002 0.16007 0.16030 0.16043 0.16083 0.19820 0.20476 0.21337 0.22003 0.22335 0.22466 0.23352 0.23445 0.24657 0.24839 0.25008 0.25101 0.26472 0.28549 0.29283 0.30074 0.30346 0.30521 0.30820 0.32638 0.33635 0.33948 0.34098 0.34291 0.34325 0.34476 0.34558 0.34636 0.34794 0.34812 0.34847 0.34881 0.35039 0.35344 0.35903 0.35922 0.35959 0.36094 0.36413 0.40015 0.40605 0.40958 0.42386 0.43458 0.44928 0.45646 0.47928 0.48359 0.48530 0.48754 0.52471 0.53811 0.55817 0.60638 0.68576 -2.54792461e-08 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 R40 R41 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 A67 A68 A69 A70 A71 A72 A73 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33287 3.31468 2.67506 2.72833 2.67047 2.70302 2.56653 2.73638 2.55746 2.49930 2.49334 2.57561 2.91424 2.90962 2.92277 2.88414 2.06345 2.07196 2.05927 2.89976 2.06981 2.07581 2.05636 2.05754 2.64522 2.64160 2.89578 2.06631 2.06951 2.63100 2.62616 2.04450 2.06634 2.06977 2.06565 2.62590 2.04280 2.62602 2.04445 2.03972 2.03948 1.88872 1.85873 2.12480 1.91073 2.24214 1.78797 1.79179 1.83752 1.86465 1.95846 1.90040 1.93451 1.96249 1.80509 1.94433 1.84970 1.98459 1.93821 1.93361 1.82491 1.92886 1.87813 1.93895 1.98242 1.90814 1.99450 1.88846 1.88120 1.91104 1.91981 1.86408 1.98193 1.88783 1.91049 1.88578 1.88254 1.91467 2.16113 2.07589 2.04541 1.99374 1.89372 1.88791 1.91719 1.90687 1.85951 2.13020 2.02575 2.12671 2.13269 2.05942 2.09101 1.95134 1.94204 1.93512 1.88201 1.87101 1.87901 2.07575 2.10035 2.10701 2.07282 2.10953 2.10082 1.92614 2.14185 2.21520 2.07882 2.09223 2.11207 2.00805 2.12347 2.15164 0.54187 2.56075 -1.56402 -0.24816 1.89015 -2.28851 -0.62433 -2.61846 1.49722 0.45649 -1.63122 2.56961 -3.05014 -0.01227 1.32539 -2.86486 -0.77937 -1.69120 0.40173 2.48722 0.01409 -3.12508 3.04298 -0.09618 0.00697 -3.12668 -0.00906 3.12999 0.00111 3.13462 2.81997 0.72588 -1.34277 -1.48683 2.70226 0.63362 0.66404 -1.43006 2.78449 -0.85229 2.33241 -2.90114 0.28355 1.25038 -1.84811 -0.12649 1.95442 -2.16902 -2.23777 -0.15686 2.00288 1.85053 -2.35175 -0.19201 1.00855 -1.12518 -3.13501 3.03991 0.90618 -1.10366 -1.04596 3.10350 1.09367 1.11629 -1.02878 -3.03944 -3.04555 1.09256 -0.91810 -1.00217 3.13594 1.12528 -0.03877 3.13925 3.06041 -0.04476 3.14069 0.01055 0.03935 -3.09079 -1.13065 0.97493 3.06570 1.00162 3.10721 -1.08521 3.03552 -1.14209 0.94868 -3.08846 0.04000 0.01877 -3.13596 -0.00797 3.14076 3.12197 -0.01249 -3.13947 0.01470 0.01531 -3.11371 3.13429 -0.01998 -0.01440 3.11451 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 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 0.00001 -0.00001 -0.00001 -0.00001 -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 -0.00001 0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 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0.00006 0.00006 0.00004 -0.00010 -0.00014 -0.00012 -0.00007 -0.00012 -0.00009 -0.00007 -0.00012 -0.00010 0.00004 0.00002 0.00003 0.00009 0.00007 0.00008 0.00006 0.00004 0.00006 -0.00005 0.00000 -0.00008 -0.00003 0.00000 -0.00000 0.00003 0.00003 0.00014 0.00014 0.00014 0.00016 0.00016 0.00016 0.00015 0.00014 0.00015 0.00005 0.00003 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00004 0.00005 0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00002 0.00002 0.00002 0.00005 -0.00006 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00003 -0.00001 -0.00001 0.00004 -0.00001 -0.00004 -0.00001 -0.00000 0.00002 0.00003 -0.00000 -0.00004 0.00000 -0.00004 0.00003 -0.00001 0.00005 -0.00004 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00000 -0.00003 -0.00002 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00024 0.00025 0.00017 -0.00047 -0.00043 -0.00048 0.00012 0.00014 0.00016 -0.00040 -0.00046 -0.00040 -0.00013 0.00006 -0.00022 -0.00026 -0.00031 -0.00046 -0.00050 -0.00055 -0.00009 0.00002 0.00012 0.00024 -0.00001 -0.00005 0.00008 -0.00004 -0.00004 -0.00001 -0.00000 0.00006 0.00008 -0.00001 0.00005 0.00007 0.00003 0.00008 0.00010 -0.00013 -0.00010 -0.00017 -0.00013 -0.00019 -0.00015 0.00052 0.00055 0.00052 0.00050 0.00052 0.00049 0.00050 0.00053 0.00050 -0.00003 -0.00006 -0.00002 -0.00001 -0.00004 -0.00000 0.00001 -0.00002 0.00002 0.00017 0.00015 0.00017 0.00019 0.00017 0.00018 0.00015 0.00013 0.00015 0.00006 0.00004 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00005 -0.00004 -0.00001 -0.00003 -0.00003 -0.00005 -0.00006 -0.00006 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00005 0.00002 0.00005 0.00003 3.33287 3.31471 2.67503 2.72832 2.67047 2.70302 2.56651 2.73640 2.55744 2.49928 2.49333 2.57560 2.91424 2.90961 2.92277 2.88417 2.06345 2.07196 2.05928 2.89976 2.06981 2.07581 2.05636 2.05754 2.64522 2.64162 2.89578 2.06632 2.06950 2.63101 2.62616 2.04450 2.06634 2.06977 2.06565 2.62590 2.04280 2.62601 2.04445 2.03973 2.03948 1.88868 1.85878 2.12483 1.91075 2.24211 1.78795 1.79177 1.83752 1.86463 1.95848 1.90042 1.93456 1.96243 1.80509 1.94434 1.84967 1.98461 1.93823 1.93358 1.82493 1.92885 1.87813 1.93898 1.98242 1.90810 1.99448 1.88846 1.88122 1.91108 1.91981 1.86404 1.98193 1.88779 1.91052 1.88576 1.88259 1.91464 2.16111 2.07592 2.04539 1.99372 1.89373 1.88794 1.91721 1.90686 1.85948 2.13018 2.02574 2.12673 2.13270 2.05943 2.09100 1.95135 1.94202 1.93514 1.88201 1.87100 1.87901 2.07573 2.10036 2.10702 2.07282 2.10952 2.10082 1.92614 2.14186 2.21518 2.07882 2.09222 2.11208 2.00807 2.12346 2.15163 0.54210 2.56100 -1.56385 -0.24863 1.88972 -2.28899 -0.62421 -2.61833 1.49738 0.45608 -1.63168 2.56921 -3.05027 -0.01221 1.32517 -2.86513 -0.77968 -1.69166 0.40123 2.48667 0.01400 -3.12506 3.04310 -0.09595 0.00696 -3.12673 -0.00897 3.12994 0.00106 3.13461 2.81997 0.72593 -1.34269 -1.48684 2.70231 0.63369 0.66406 -1.42997 2.78459 -0.85242 2.33232 -2.90131 0.28342 1.25019 -1.84826 -0.12597 1.95497 -2.16851 -2.23727 -0.15634 2.00338 1.85103 -2.35122 -0.19151 1.00852 -1.12524 -3.13503 3.03990 0.90614 -1.10366 -1.04594 3.10348 1.09369 1.11647 -1.02862 -3.03927 -3.04536 1.09273 -0.91791 -1.00202 3.13607 1.12543 -0.03871 3.13929 3.06044 -0.04475 3.14067 0.01052 0.03937 -3.09078 -1.13068 0.97488 3.06565 1.00161 3.10718 -1.08524 3.03547 -1.14215 0.94862 -3.08849 0.03997 0.01875 -3.13597 -0.00800 3.14072 3.12195 -0.01252 -3.13949 0.01470 0.01528 -3.11371 3.13433 -0.01996 -0.01435 3.11454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001798 0.000441 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.268418e-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 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7637 1.7541 1.4156 1.4438 1.4132 1.4304 1.3582 1.448 1.3533 1.3226 1.3194 1.363 1.5421 1.5397 1.5467 1.5262 1.0919 1.0964 1.0897 1.5345 1.0953 1.0985 1.0882 1.0888 1.3998 1.3979 1.5324 1.0934 1.0951 1.3923 1.3897 1.0819 1.0935 1.0953 1.0931 1.3896 1.081 1.3896 1.0819 1.0794 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.2154 106.4973 121.7422 109.4768 128.465 102.4433 102.6618 105.2823 106.8363 112.2117 108.8847 110.8392 112.4423 103.4239 111.4017 105.9801 113.7087 111.051 110.7877 104.5594 110.5154 107.6092 111.0935 113.5845 109.3285 114.2762 108.2008 107.7849 109.4948 109.9969 106.8039 113.5562 108.1645 109.4632 108.047 107.8614 109.7027 123.8237 118.9395 117.1933 114.2329 108.502 108.1695 109.8468 109.2555 106.5419 122.0514 116.0668 121.8513 122.1944 117.9962 119.8061 111.8037 111.2707 110.8739 107.8314 107.201 107.6594 118.9317 120.3411 120.7229 118.7636 120.8672 120.3679 110.3596 122.7188 126.9214 119.1076 119.876 121.0125 115.0526 121.666 123.2798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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-179.6771 -0.4565 179.9521 178.8758 -0.7156 -179.8784 0.8423 0.877 -178.4022 179.5813 -1.1449 -0.8252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0509889013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.325476 0.000000 2.978772 6.719688 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4.201119 3.871576 3.285418 1.399792 4.240972 0.000000 4.041484 4.012500 3.605016 2.744197 3.410161 3.583147 4.219567 2.531343 3.919114 3.302682 4.191462 3.514256 1.397877 5.263089 2.387867 0.000000 5.081310 8.721542 3.698510 5.482873 7.322389 8.208550 9.198203 5.046762 3.157616 4.615209 2.575480 6.002983 5.565672 1.532379 5.585456 6.546810 0.000000 2.684579 2.716418 4.365244 4.857549 4.494036 5.267397 4.787940 3.874228 5.029572 5.227656 4.731551 4.556639 2.440232 5.063111 1.392265 2.774529 6.521026 0.000000 4.539466 2.726925 4.785364 4.123131 4.409222 4.549264 4.633046 3.831655 5.060089 4.529601 5.004258 4.724001 2.440365 5.960039 2.779262 1.389703 7.374745 2.419039 0.000000 3.857193 5.979693 4.517300 4.315382 1.353348 2.214007 1.319420 3.453548 5.734860 5.585479 6.519430 2.523161 3.299616 7.029470 3.478955 3.818005 8.012725 4.168653 4.454812 0.000000 3.987433 1.754054 5.074460 4.990920 4.864283 5.302553 4.902495 4.342128 5.511286 5.345050 5.219333 5.138778 2.803406 5.851686 2.396065 2.391840 7.343008 1.389566 1.389630 4.605181 0.000000 5.673529 6.531526 5.564178 4.448746 2.089943 1.322574 1.362953 4.230130 6.483904 5.827093 7.415527 3.483631 4.157423 8.263067 4.829256 4.031476 9.239668 5.366428 4.646533 2.094487 5.279612 0.000000 4.882381 8.230954 2.035881 3.002852 5.396039 5.979727 7.473061 3.090156 1.091931 2.190378 2.169008 4.067007 4.146364 2.836005 4.847186 4.957420 2.847423 6.046145 6.137834 6.426690 6.590219 7.172352 0.000000 5.227168 6.326509 3.045673 2.085044 4.965282 5.084517 6.568917 2.822915 2.194301 1.096435 2.589016 4.263802 3.034945 4.102818 4.148351 2.924409 4.979637 4.927843 3.942438 5.917157 4.823689 6.063993 2.999629 0.000000 5.994658 7.969271 3.149855 2.043661 5.152424 5.182806 7.058269 3.154809 2.219985 1.089717 3.295445 4.230391 4.079898 4.633707 5.273919 4.234936 5.013432 6.308612 5.459672 6.349705 6.369385 6.380627 2.382831 1.783415 0.000000 3.875856 5.596588 2.724102 3.512545 5.514789 6.144903 7.013846 3.185238 2.138532 2.733448 1.095297 4.653104 2.904505 2.162430 3.180565 3.410307 3.505225 3.836411 4.036658 6.112053 4.202637 6.971425 3.055578 2.404903 3.644567 0.000000 5.292639 7.252180 3.379096 4.073844 6.650889 7.177962 8.392982 4.157719 2.135455 2.816708 1.098474 5.582921 4.378938 2.171206 4.847707 4.818414 2.812778 5.595792 5.574881 7.461687 5.907788 8.178615 2.492938 2.660464 3.261439 1.761243 0.000000 2.833966 7.030279 2.459692 3.289723 2.064793 3.310525 3.925346 2.145254 3.860974 4.258162 4.833168 1.088177 2.961237 5.101525 3.234575 4.148031 5.756284 4.529977 5.227658 2.662192 5.371334 4.138982 4.270442 4.944502 4.956091 4.840904 5.813876 0.000000 4.399968 7.837266 2.738834 2.464461 2.081574 2.660515 4.235334 2.143298 3.728972 3.624680 5.073026 1.088803 3.454475 5.715295 4.313674 4.267796 6.198896 5.603072 5.564758 3.307499 6.117823 3.861373 3.969237 4.479640 4.001536 5.205147 5.839418 1.780032 0.000000 3.004217 6.845605 2.649052 4.666804 5.850464 6.876910 7.471072 3.789459 2.795947 4.202406 2.148297 4.723940 3.910276 1.093446 3.588881 5.032827 2.163688 4.482440 5.721777 6.290237 5.467009 7.719342 3.162924 4.447090 5.002660 2.490957 3.062035 4.361599 5.260964 0.000000 4.419659 7.005079 3.947545 5.550210 7.226701 8.109466 8.765235 4.968911 3.487962 4.709361 2.145230 6.167550 4.857559 1.095135 4.587044 5.655768 2.157396 5.136013 6.125955 7.685605 5.871328 8.938266 3.839740 4.637053 5.417220 2.422424 2.508457 5.970229 6.681936 1.754088 0.000000 4.899746 4.870511 3.846606 2.327705 3.504433 3.318083 4.442617 2.679653 3.964993 2.955562 4.471484 3.620479 2.131764 5.728196 3.364190 1.081901 6.878241 3.856149 2.143942 4.176716 3.375212 3.912184 4.913501 2.586395 3.694459 3.837805 4.941582 4.465181 4.135063 5.623549 6.207186 0.000000 5.060737 9.112701 3.304367 5.104756 6.865251 7.741945 8.855508 4.703524 2.908718 4.375007 2.893879 5.470419 5.500064 2.188279 5.657327 6.557119 1.093459 6.759832 7.540779 7.646907 7.610199 8.839700 2.319294 4.965578 4.666665 3.894820 3.235859 5.214715 5.516466 2.509579 3.078237 6.797941 0.000000 6.024360 9.214266 4.367273 5.840546 8.028906 8.797767 9.938476 5.641936 3.495228 4.763243 2.819203 6.714703 6.165727 2.183018 6.321871 6.988215 1.095277 7.200210 7.802959 8.804203 7.878821 9.871907 3.087166 5.035146 4.992584 3.794671 2.612064 6.597818 6.833153 3.080941 2.545864 7.213403 1.768831 0.000000 5.359376 9.198175 4.493729 6.440460 8.004205 8.988761 9.809608 5.859523 4.163679 5.657694 3.516009 6.697851 6.297418 2.176400 6.111418 7.352099 1.093096 6.972001 8.098270 8.581066 7.907968 9.968814 3.867095 6.008092 6.090567 4.320543 3.793927 6.300528 6.940379 2.525609 2.468502 7.778164 1.759957 1.766600 0.000000 2.790831 2.859514 5.057775 5.831899 5.253200 6.132557 5.379762 4.743778 5.777233 6.158660 5.339882 5.303856 3.416009 5.392815 2.151165 3.855435 6.830236 1.081004 3.399801 4.744623 2.152743 6.141490 6.740400 5.885522 7.247428 4.490893 6.224777 5.088701 6.372698 4.719323 5.336044 4.936920 7.139856 7.570043 7.124007 0.000000 5.620455 2.871117 5.696495 4.727989 5.128283 5.014270 5.136073 4.686444 5.828366 5.088023 5.767019 5.562206 3.419419 6.830843 3.861029 2.155103 8.231182 3.398234 1.081879 5.188732 2.149799 4.996113 6.890188 4.377403 5.903567 4.794423 6.194089 6.166581 6.317896 6.689249 6.948300 2.482587 8.417599 8.567552 8.995492 4.292537 0.000000 3.201243 5.908267 4.525074 4.831210 2.139097 3.240315 2.148707 3.719981 5.847348 5.968210 6.485516 2.848126 3.464305 6.766705 3.226220 4.229233 7.752452 3.880805 4.754005 1.079373 4.597000 3.153607 6.526261 6.305216 6.810868 6.087691 7.502550 2.566843 3.739780 5.911387 7.372420 4.790514 7.431543 8.628760 8.199422 4.243106 5.604742 0.000000 6.703284 6.966888 6.495705 5.136468 3.130354 2.100624 2.153305 5.125128 7.304186 6.483836 8.238783 4.471473 5.011546 9.180526 5.742541 4.645642 10.168351 6.154749 5.126823 3.135513 5.871851 1.079244 7.991877 6.645845 6.947440 7.762044 8.930097 5.188539 4.734033 8.692530 9.835716 4.376430 9.774032 10.746659 10.936969 6.946287 5.263577 4.166014 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2807978 0.2131441 0.1579897 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= 617 616 616 616 617 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2207.7605934436 39 39 39 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 -0.0501201625 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2215.2836296823 39 39 39 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 -0.0509838649 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2219.9849438141 39 39 39 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 -0.0512812037 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2216.4630629837 39 39 39 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 -0.0508673054 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2210.5308155284 39 39 39 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 -0.0503504633 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2210.6598301121 39 39 39 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 -0.0503991391 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2212.6903281768 39 39 39 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 -0.0506274719 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2213.6644084462 39 39 39 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 -0.0507173721 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2214.2120162601 39 39 39 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 -0.0507639359 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2214.4684433707 39 39 39 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 -0.0507827535 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2214.5644226895 39 39 39 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 -0.0507916805 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2214.5794118963 39 39 39 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 -0.0507951878 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2214.5385202847 39 39 39 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 -0.0507920513 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2214.5391310346 39 39 39 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 -0.0507925975 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= 602 RedAO= T EigKep= 1.89D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.85D-07 NBFU= 599 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= 617 616 616 616 617 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.68695635025 -1816.88530181136 -0.198345461106 -1817.19830861671 -0.313006805357 -1817.21820556992 -0.019896953200 -1817.23758453230 -0.019378962385 -1817.23847824371 -0.000893711409 -1817.23859668136 -0.000118437648 -1817.23860940907 -0.000012727711 -1817.23861009235 -0.000000683282 -1817.23861022137 -0.000000129021 -1817.23861022833 -0.000000006963 -1817.23861023052 -0.000000002188 -1817.23861023046 0.000000000065 -1817.23861023043 0.000000000027 -1817.23861023066 -0.000000000233 -1817.23861023050 0.000000000163 -1817.23861023 16 1.812074201486e+03 -8.739506376504e+03 2.878704608323e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. 1.54494461e+00 3.71130070e-01 -4.22205249e-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 39 17 17 8 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 1 1 -0.006035470 0.001589947 0.013199627 0.006723786 -0.012833642 -0.001167433 -0.007014213 0.001769442 0.014490813 0.007885502 0.010529748 -0.008836845 -0.009388094 -0.000304046 0.007330432 -0.003962051 0.010587418 -0.015360723 0.014296652 -0.005436029 0.003357943 0.009794190 -0.002041290 0.005135923 -0.009470008 0.000132828 -0.007754150 -0.008187449 -0.001889102 -0.009274161 0.000237976 -0.003570005 -0.001926493 -0.005937787 0.004783417 0.004919094 0.000443757 -0.001108280 -0.001319594 0.000345285 -0.002567268 0.002039732 0.002142315 -0.001320644 -0.003664122 0.000951595 0.002322822 -0.004855692 -0.002927232 0.001656953 0.001499128 -0.000274360 -0.003841381 0.003602571 0.002439184 0.000452450 -0.004973486 -0.004295743 -0.007418287 0.015128329 -0.002996273 0.005523384 0.000706207 0.014549545 0.002969582 -0.010369145 0.001037693 0.000032621 0.000817545 0.001297004 -0.000433920 0.000875852 0.000582072 0.001022848 0.000226763 0.001454316 0.000410899 0.000293710 -0.000954905 0.000354929 -0.001403299 -0.000843293 -0.001679093 -0.000529334 -0.000934563 -0.000667353 -0.002081703 0.001799408 0.001008225 0.000876213 -0.000602760 -0.001944265 -0.000264129 -0.001191542 0.001689112 0.000244370 0.000935491 0.001887811 0.000308053 -0.001158819 -0.000044347 -0.002196645 -0.001268678 -0.000912098 0.001789912 0.000007971 -0.000276886 0.000405184 0.000712066 -0.000697755 -0.000674685 -0.000581855 -0.000014030 -0.000112064 0.000389287 0.000275284 -0.000483698 0.015360723 0.005130756 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24279680539 -1817.24279752745 -0.000000722061 -1817.24279752442 0.000000003024 -1817.24279753650 -0.000000012071 -1817.24279753730 -0.000000000802 -1817.24279753747 -0.000000000171 -1817.24279753739 0.000000000075 -1817.24279753746 -0.000000000065 -1817.24279754 8 1.811393094585e+03 -8.705007450382e+03 2.861883219823e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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) PT169448.800S Tue Sep 7 02:41:25 2021 1.60040681e+00 4.09671122e-01 -4.91772240e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2427975 7.62E-9 5.715E-6 -3.3157854,-3.0121476,6.327933,-2.8564979,-0.0217587,0.8410399 C01[X(C15H17Cl2N3O2)] -1.6373393 -0.1789206 -0.5080153 0.000001162 0.000001679 -0.000001668 0.000001912 -0.000001317 -0.000000278 0.000007857 0.000011577 0.000004465 0.000000415 0.000001081 0.000009381 0.000018736 -0.000015211 -0.000007824 0.000001261 0.000001877 -0.000001138 0.000002331 -0.000002689 0.000003067 -0.000018438 -0.000005359 -0.000013851 0.000012504 0.000000552 -0.000010084 -0.000006758 -0.000000302 0.000015026 -0.000004319 -0.000001265 0.000003911 0.000005880 -0.000003599 -0.000007419 -0.000002336 0.000007692 0.000005391 -0.000001927 0.000005726 -0.000000370 -0.000000007 0.000004526 -0.000003596 0.000005309 -0.000005191 -0.000000580 0.000003929 -0.000005741 -0.000000710 0.000002259 -0.000008190 0.000003522 0.000001207 0.000000066 0.000000346 -0.000006129 0.000021112 -0.000002270 -0.000003043 0.000002767 0.000001248 -0.000019730 -0.000002774 0.000007499 -0.000002070 -0.000002868 0.000000589 0.000000045 0.000001724 -0.000006178 0.000001693 -0.000000486 -0.000004934 -0.000000660 -0.000001658 -0.000005900 0.000001423 -0.000002136 0.000000334 -0.000002008 -0.000000842 0.000001961 0.000000673 0.000003487 0.000008733 0.000000238 -0.000003534 0.000001229 0.000000876 -0.000000359 0.000002040 0.000001318 -0.000000419 -0.000000395 -0.000001622 0.000000686 0.000000013 -0.000000178 -0.000000709 -0.000000352 -0.000001361 0.000002780 0.000000336 0.000000256 0.000001410 -0.000000879 -0.000001504 0.000000913 -0.000000812 0.000001099 -0.000004781 -0.000000099 -0.000000293 -0.000000223 0.000000247 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RR CONF44 gas EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF44 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 39 35 35 16 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 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 3 3 0 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 1 1 14.2400000 14.2400000 5.6000000 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF44/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 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7637 1.7541 1.4156 1.4438 1.4132 1.4304 1.3582 1.448 1.3533 1.3226 1.3194 1.363 1.5421 1.5397 1.5467 1.5262 1.0919 1.0964 1.0897 1.5345 1.0953 1.0985 1.0882 1.0888 1.3998 1.3979 1.5324 1.0934 1.0951 1.3923 1.3897 1.0819 1.0935 1.0953 1.0931 1.3896 1.081 1.3896 1.0819 1.0794 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.2154 106.4973 121.7422 109.4768 128.465 102.4433 102.6618 105.2823 106.8363 112.2117 108.8847 110.8392 112.4423 103.4239 111.4017 105.9801 113.7087 111.051 110.7877 104.5594 110.5154 107.6092 111.0935 113.5845 109.3285 114.2762 108.2008 107.7849 109.4948 109.9969 106.8039 113.5562 108.1645 109.4632 108.047 107.8614 109.7027 123.8237 118.9395 117.1933 114.2329 108.502 108.1695 109.8468 109.2555 106.5419 122.0514 116.0668 121.8513 122.1944 117.9962 119.8061 111.8037 111.2707 110.8739 107.8314 107.201 107.6594 118.9317 120.3411 120.7229 118.7636 120.8672 120.3679 110.3596 122.7188 126.9214 119.1076 119.876 121.0125 115.0526 121.666 123.2798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 31.0467 146.7201 -89.6117 -14.2188 108.2976 -131.1218 -35.7714 -150.0269 85.7842 26.1548 -93.462 147.2279 -174.7601 -0.7033 75.9395 -164.1446 -44.6545 -96.8987 23.0172 142.5073 0.8073 -179.0538 174.3502 -5.5109 0.3994 -179.1458 -0.5188 179.335 0.0635 179.6005 161.5722 41.5896 -76.935 -85.1892 154.8282 36.3036 38.0464 -81.9361 159.5393 -48.8324 133.6375 -166.2233 16.2465 71.6415 -105.8887 -7.2474 111.98 -124.2758 -128.2147 -8.9874 114.7568 106.0273 -134.7454 -11.0012 57.7857 -64.4679 -179.6229 174.1737 51.9201 -63.2349 -59.9288 177.8175 62.6626 63.9589 -58.9447 -174.1471 -174.4971 62.5993 -52.6031 -57.4204 179.676 64.4737 -2.2214 179.8656 175.3487 -2.5644 179.9481 0.6043 2.2548 -177.089 -64.7817 55.8593 175.6514 57.3889 178.0299 -62.178 173.9223 -65.4367 54.3554 -176.9555 2.292 1.0754 -179.6771 -0.4565 179.9521 178.8758 -0.7156 -179.8784 0.8423 0.877 -178.4022 179.5813 -1.1449 -0.8252 178.4485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00144 0.00170 0.00251 0.00291 0.00359 0.00452 0.00733 0.01148 0.01230 0.01569 0.01749 0.01829 0.02148 0.02334 0.02439 0.02538 0.02669 0.03025 0.03442 0.03648 0.03687 0.03727 0.03877 0.04046 0.04174 0.04371 0.04588 0.04644 0.04905 0.05001 0.05100 0.05177 0.05779 0.05982 0.06811 0.07236 0.07248 0.07441 0.08178 0.08680 0.09377 0.10563 0.10716 0.10891 0.11311 0.11407 0.11566 0.11646 0.11744 0.12089 0.12208 0.12291 0.13673 0.14024 0.14567 0.15550 0.15956 0.16122 0.17332 0.18302 0.19281 0.20170 0.20446 0.21245 0.21885 0.22382 0.22648 0.23350 0.23910 0.24175 0.25558 0.25654 0.25965 0.26345 0.27843 0.28554 0.28928 0.29101 0.29739 0.31652 0.32112 0.32307 0.32656 0.32929 0.32979 0.33134 0.33395 0.33657 0.33963 0.34123 0.34153 0.34546 0.34895 0.35203 0.36122 0.36321 0.36485 0.36770 0.36943 0.37095 0.38060 0.38407 0.41172 0.42743 0.45236 0.45998 0.46407 0.50489 0.50923 0.53268 0.60168 Angle between quadratic step and forces= 74.64 degrees. 1 2 0.00098897 0.00000041 0.00000026 0.00000002 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 R40 R41 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 A67 A68 A69 A70 A71 A72 A73 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33287 3.31468 2.67506 2.72833 2.67047 2.70302 2.56653 2.73638 2.55746 2.49930 2.49334 2.57561 2.91424 2.90962 2.92277 2.88414 2.06345 2.07196 2.05927 2.89976 2.06981 2.07581 2.05636 2.05754 2.64522 2.64160 2.89578 2.06631 2.06951 2.63100 2.62616 2.04450 2.06634 2.06977 2.06565 2.62590 2.04280 2.62602 2.04445 2.03972 2.03948 1.88872 1.85873 2.12480 1.91073 2.24214 1.78797 1.79179 1.83752 1.86465 1.95846 1.90040 1.93451 1.96249 1.80509 1.94433 1.84970 1.98459 1.93821 1.93361 1.82491 1.92886 1.87813 1.93895 1.98242 1.90814 1.99450 1.88846 1.88120 1.91104 1.91981 1.86408 1.98193 1.88783 1.91049 1.88578 1.88254 1.91467 2.16113 2.07589 2.04541 1.99374 1.89372 1.88791 1.91719 1.90687 1.85951 2.13020 2.02575 2.12671 2.13269 2.05942 2.09101 1.95134 1.94204 1.93512 1.88201 1.87101 1.87901 2.07575 2.10035 2.10701 2.07282 2.10953 2.10082 1.92614 2.14185 2.21520 2.07882 2.09223 2.11207 2.00805 2.12347 2.15164 0.54187 2.56075 -1.56402 -0.24816 1.89015 -2.28851 -0.62433 -2.61846 1.49722 0.45649 -1.63122 2.56961 -3.05014 -0.01227 1.32539 -2.86486 -0.77937 -1.69120 0.40173 2.48722 0.01409 -3.12508 3.04298 -0.09618 0.00697 -3.12668 -0.00906 3.12999 0.00111 3.13462 2.81997 0.72588 -1.34277 -1.48683 2.70226 0.63362 0.66404 -1.43006 2.78449 -0.85229 2.33241 -2.90114 0.28355 1.25038 -1.84811 -0.12649 1.95442 -2.16902 -2.23777 -0.15686 2.00288 1.85053 -2.35175 -0.19201 1.00855 -1.12518 -3.13501 3.03991 0.90618 -1.10366 -1.04596 3.10350 1.09367 1.11629 -1.02878 -3.03944 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0.00010 0.00015 -0.00060 -0.00068 -0.00057 -0.00024 0.00007 -0.00072 -0.00079 -0.00087 -0.00109 -0.00117 -0.00124 -0.00007 0.00012 0.00026 0.00045 -0.00004 -0.00005 0.00004 -0.00015 -0.00000 0.00001 -0.00044 -0.00035 -0.00030 -0.00045 -0.00036 -0.00031 -0.00044 -0.00035 -0.00030 -0.00019 -0.00023 -0.00022 -0.00026 -0.00022 -0.00026 0.00087 0.00091 0.00086 0.00077 0.00081 0.00077 0.00082 0.00087 0.00082 -0.00011 -0.00020 -0.00014 -0.00006 -0.00015 -0.00009 -0.00005 -0.00014 -0.00008 0.00027 0.00023 0.00026 0.00037 0.00033 0.00035 0.00032 0.00028 0.00030 -0.00003 -0.00006 0.00001 -0.00002 0.00008 0.00008 0.00004 0.00004 0.00023 0.00021 0.00022 0.00027 0.00026 0.00026 0.00023 0.00022 0.00023 -0.00004 -0.00005 -0.00001 -0.00002 -0.00003 -0.00005 -0.00003 -0.00005 -0.00000 0.00002 0.00000 0.00003 0.00003 0.00000 0.00004 0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00003 0.00002 -0.00002 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00005 -0.00001 0.00000 0.00001 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0.00026 0.00045 -0.00004 -0.00005 0.00004 -0.00015 -0.00000 0.00001 -0.00044 -0.00035 -0.00030 -0.00045 -0.00036 -0.00031 -0.00044 -0.00035 -0.00030 -0.00019 -0.00023 -0.00022 -0.00026 -0.00022 -0.00026 0.00087 0.00091 0.00086 0.00077 0.00081 0.00077 0.00082 0.00087 0.00082 -0.00011 -0.00020 -0.00014 -0.00006 -0.00015 -0.00009 -0.00005 -0.00014 -0.00008 0.00027 0.00023 0.00026 0.00037 0.00033 0.00035 0.00032 0.00028 0.00030 -0.00003 -0.00006 0.00001 -0.00002 0.00008 0.00008 0.00004 0.00004 0.00023 0.00021 0.00022 0.00027 0.00026 0.00026 0.00023 0.00022 0.00023 -0.00004 -0.00005 -0.00001 -0.00002 -0.00003 -0.00005 -0.00003 -0.00005 -0.00000 0.00002 0.00000 0.00003 0.00003 0.00000 0.00004 0.00002 3.33288 3.31469 2.67503 2.72833 2.67044 2.70305 2.56651 2.73638 2.55742 2.49929 2.49335 2.57560 2.91425 2.90963 2.92278 2.88419 2.06344 2.07196 2.05928 2.89976 2.06981 2.07581 2.05636 2.05755 2.64522 2.64161 2.89576 2.06631 2.06951 2.63101 2.62616 2.04450 2.06634 2.06978 2.06565 2.62590 2.04280 2.62602 2.04445 2.03972 2.03948 1.88863 1.85879 2.12482 1.91076 2.24212 1.78795 1.79177 1.83750 1.86464 1.95851 1.90042 1.93455 1.96241 1.80508 1.94440 1.84966 1.98461 1.93825 1.93354 1.82495 1.92885 1.87811 1.93899 1.98244 1.90807 1.99448 1.88851 1.88118 1.91109 1.91980 1.86402 1.98194 1.88777 1.91055 1.88574 1.88262 1.91461 2.16112 2.07592 2.04539 1.99372 1.89375 1.88793 1.91722 1.90686 1.85947 2.13019 2.02573 2.12673 2.13270 2.05942 2.09101 1.95136 1.94202 1.93515 1.88200 1.87099 1.87901 2.07573 2.10035 2.10703 2.07282 2.10952 2.10083 1.92614 2.14187 2.21518 2.07882 2.09222 2.11207 2.00807 2.12346 2.15162 0.54236 2.56126 -1.56358 -0.24899 1.88938 -2.28935 -0.62424 -2.61837 1.49737 0.45589 -1.63190 2.56904 -3.05038 -0.01221 1.32468 -2.86566 -0.78024 -1.69229 0.40056 2.48598 0.01402 -3.12496 3.04325 -0.09573 0.00693 -3.12674 -0.00901 3.12983 0.00111 3.13463 2.81953 0.72552 -1.34307 -1.48728 2.70190 0.63330 0.66360 -1.43041 2.78419 -0.85247 2.33218 -2.90136 0.28330 1.25016 -1.84837 -0.12562 1.95533 -2.16816 -2.23700 -0.15605 2.00365 1.85135 -2.35089 -0.19119 1.00845 -1.12538 -3.13515 3.03985 0.90603 -1.10375 -1.04600 3.10336 1.09358 1.11657 -1.02855 -3.03918 -3.04518 1.09289 -0.91775 -1.00185 3.13622 1.12558 -0.03880 3.13918 3.06042 -0.04478 3.14077 0.01063 0.03940 -3.09074 -1.13043 0.97514 3.06592 1.00189 3.10746 -1.08495 3.03575 -1.14187 0.94891 -3.08850 0.03996 0.01876 -3.13597 -0.00800 3.14070 3.12194 -0.01254 -3.13948 0.01472 0.01531 -3.11368 3.13431 -0.01998 -0.01436 3.11453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.004882 0.000989 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.647477e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2214.5391310346 39 39 39 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 -0.0507925975 0.000000 5.382210 0.000000 3.048014 6.784895 0.000000 4.582093 6.693795 2.248420 0.000000 3.987264 6.438144 3.662702 3.146320 0.000000 5.223280 6.786705 4.513510 3.281600 1.358150 0.000000 5.025243 6.052202 5.639278 5.029014 2.194289 2.265716 0.000000 3.200530 6.096093 1.415582 1.413151 2.501982 3.203308 4.425935 0.000000 4.183021 7.149213 1.443769 2.355934 4.782242 5.373746 6.738321 2.316478 0.000000 4.994704 6.972386 2.348074 1.430377 4.497974 4.700190 6.351483 2.278371 1.546665 0.000000 4.203973 6.665149 2.453971 3.551475 5.784353 6.450100 7.515598 3.316051 1.526223 2.572902 0.000000 3.443652 6.845160 2.376275 2.405399 1.448031 2.451665 3.601111 1.542150 3.577240 3.585042 4.701888 0.000000 2.773130 4.557384 2.454069 2.432237 2.854585 3.525493 4.112944 1.539704 3.143808 3.043774 3.515102 2.561605 0.000000 3.982837 7.194081 2.993725 4.737102 6.456148 7.346150 8.155805 4.156124 2.570941 3.952996 1.534486 5.291023 4.330695 0.000000 1.763679 4.009158 3.034605 3.747175 3.512993 4.445117 4.381632 2.594132 3.883085 4.201119 3.871576 3.285418 1.399792 4.240972 0.000000 4.041484 4.012500 3.605016 2.744197 3.410161 3.583147 4.219567 2.531343 3.919114 3.302682 4.191462 3.514256 1.397877 5.263089 2.387867 0.000000 5.081310 8.721542 3.698510 5.482873 7.322389 8.208550 9.198203 5.046762 3.157616 4.615209 2.575480 6.002983 5.565672 1.532379 5.585456 6.546810 0.000000 2.684579 2.716418 4.365244 4.857549 4.494036 5.267397 4.787940 3.874228 5.029572 5.227656 4.731551 4.556639 2.440232 5.063111 1.392265 2.774529 6.521026 0.000000 4.539466 2.726925 4.785364 4.123131 4.409222 4.549264 4.633046 3.831655 5.060089 4.529601 5.004258 4.724001 2.440365 5.960039 2.779262 1.389703 7.374745 2.419039 0.000000 3.857193 5.979693 4.517300 4.315382 1.353348 2.214007 1.319420 3.453548 5.734860 5.585479 6.519430 2.523161 3.299616 7.029470 3.478955 3.818005 8.012725 4.168653 4.454812 0.000000 3.987433 1.754054 5.074460 4.990920 4.864283 5.302553 4.902495 4.342128 5.511286 5.345050 5.219333 5.138778 2.803406 5.851686 2.396065 2.391840 7.343008 1.389566 1.389630 4.605181 0.000000 5.673529 6.531526 5.564178 4.448746 2.089943 1.322574 1.362953 4.230130 6.483904 5.827093 7.415527 3.483631 4.157423 8.263067 4.829256 4.031476 9.239668 5.366428 4.646533 2.094487 5.279612 0.000000 4.882381 8.230954 2.035881 3.002852 5.396039 5.979727 7.473061 3.090156 1.091931 2.190378 2.169008 4.067007 4.146364 2.836005 4.847186 4.957420 2.847423 6.046145 6.137834 6.426690 6.590219 7.172352 0.000000 5.227168 6.326509 3.045673 2.085044 4.965282 5.084517 6.568917 2.822915 2.194301 1.096435 2.589016 4.263802 3.034945 4.102818 4.148351 2.924409 4.979637 4.927843 3.942438 5.917157 4.823689 6.063993 2.999629 0.000000 5.994658 7.969271 3.149855 2.043661 5.152424 5.182806 7.058269 3.154809 2.219985 1.089717 3.295445 4.230391 4.079898 4.633707 5.273919 4.234936 5.013432 6.308612 5.459672 6.349705 6.369385 6.380627 2.382831 1.783415 0.000000 3.875856 5.596588 2.724102 3.512545 5.514789 6.144903 7.013846 3.185238 2.138532 2.733448 1.095297 4.653104 2.904505 2.162430 3.180565 3.410307 3.505225 3.836411 4.036658 6.112053 4.202637 6.971425 3.055578 2.404903 3.644567 0.000000 5.292639 7.252180 3.379096 4.073844 6.650889 7.177962 8.392982 4.157719 2.135455 2.816708 1.098474 5.582921 4.378938 2.171206 4.847707 4.818414 2.812778 5.595792 5.574881 7.461687 5.907788 8.178615 2.492938 2.660464 3.261439 1.761243 0.000000 2.833966 7.030279 2.459692 3.289723 2.064793 3.310525 3.925346 2.145254 3.860974 4.258162 4.833168 1.088177 2.961237 5.101525 3.234575 4.148031 5.756284 4.529977 5.227658 2.662192 5.371334 4.138982 4.270442 4.944502 4.956091 4.840904 5.813876 0.000000 4.399968 7.837266 2.738834 2.464461 2.081574 2.660515 4.235334 2.143298 3.728972 3.624680 5.073026 1.088803 3.454475 5.715295 4.313674 4.267796 6.198896 5.603072 5.564758 3.307499 6.117823 3.861373 3.969237 4.479640 4.001536 5.205147 5.839418 1.780032 0.000000 3.004217 6.845605 2.649052 4.666804 5.850464 6.876910 7.471072 3.789459 2.795947 4.202406 2.148297 4.723940 3.910276 1.093446 3.588881 5.032827 2.163688 4.482440 5.721777 6.290237 5.467009 7.719342 3.162924 4.447090 5.002660 2.490957 3.062035 4.361599 5.260964 0.000000 4.419659 7.005079 3.947545 5.550210 7.226701 8.109466 8.765235 4.968911 3.487962 4.709361 2.145230 6.167550 4.857559 1.095135 4.587044 5.655768 2.157396 5.136013 6.125955 7.685605 5.871328 8.938266 3.839740 4.637053 5.417220 2.422424 2.508457 5.970229 6.681936 1.754088 0.000000 4.899746 4.870511 3.846606 2.327705 3.504433 3.318083 4.442617 2.679653 3.964993 2.955562 4.471484 3.620479 2.131764 5.728196 3.364190 1.081901 6.878241 3.856149 2.143942 4.176716 3.375212 3.912184 4.913501 2.586395 3.694459 3.837805 4.941582 4.465181 4.135063 5.623549 6.207186 0.000000 5.060737 9.112701 3.304367 5.104756 6.865251 7.741945 8.855508 4.703524 2.908718 4.375007 2.893879 5.470419 5.500064 2.188279 5.657327 6.557119 1.093459 6.759832 7.540779 7.646907 7.610199 8.839700 2.319294 4.965578 4.666665 3.894820 3.235859 5.214715 5.516466 2.509579 3.078237 6.797941 0.000000 6.024360 9.214266 4.367273 5.840546 8.028906 8.797767 9.938476 5.641936 3.495228 4.763243 2.819203 6.714703 6.165727 2.183018 6.321871 6.988215 1.095277 7.200210 7.802959 8.804203 7.878821 9.871907 3.087166 5.035146 4.992584 3.794671 2.612064 6.597818 6.833153 3.080941 2.545864 7.213403 1.768831 0.000000 5.359376 9.198175 4.493729 6.440460 8.004205 8.988761 9.809608 5.859523 4.163679 5.657694 3.516009 6.697851 6.297418 2.176400 6.111418 7.352099 1.093096 6.972001 8.098270 8.581066 7.907968 9.968814 3.867095 6.008092 6.090567 4.320543 3.793927 6.300528 6.940379 2.525609 2.468502 7.778164 1.759957 1.766600 0.000000 2.790831 2.859514 5.057775 5.831899 5.253200 6.132557 5.379762 4.743778 5.777233 6.158660 5.339882 5.303856 3.416009 5.392815 2.151165 3.855435 6.830236 1.081004 3.399801 4.744623 2.152743 6.141490 6.740400 5.885522 7.247428 4.490893 6.224777 5.088701 6.372698 4.719323 5.336044 4.936920 7.139856 7.570043 7.124007 0.000000 5.620455 2.871117 5.696495 4.727989 5.128283 5.014270 5.136073 4.686444 5.828366 5.088023 5.767019 5.562206 3.419419 6.830843 3.861029 2.155103 8.231182 3.398234 1.081879 5.188732 2.149799 4.996113 6.890188 4.377403 5.903567 4.794423 6.194089 6.166581 6.317896 6.689249 6.948300 2.482587 8.417599 8.567552 8.995492 4.292537 0.000000 3.201243 5.908267 4.525074 4.831210 2.139097 3.240315 2.148707 3.719981 5.847348 5.968210 6.485516 2.848126 3.464305 6.766705 3.226220 4.229233 7.752452 3.880805 4.754005 1.079373 4.597000 3.153607 6.526261 6.305216 6.810868 6.087691 7.502550 2.566843 3.739780 5.911387 7.372420 4.790514 7.431543 8.628760 8.199422 4.243106 5.604742 0.000000 6.703284 6.966888 6.495705 5.136468 3.130354 2.100624 2.153305 5.125128 7.304186 6.483836 8.238783 4.471473 5.011546 9.180526 5.742541 4.645642 10.168351 6.154749 5.126823 3.135513 5.871851 1.079244 7.991877 6.645845 6.947440 7.762044 8.930097 5.188539 4.734033 8.692530 9.835716 4.376430 9.774032 10.746659 10.936969 6.946287 5.263577 4.166014 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2807978 0.2131441 0.1579897 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= 602 RedAO= T EigKep= 1.89D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.85D-07 NBFU= 599 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= 617 616 616 616 617 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24279753730 -1817.24279754 1 1.811393094964e+03 -8.705007454125e+03 2.861883223186e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12043 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 820000000 NMat= 117 IRICut= 292 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.79% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.04D+02 4.51D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 5.44D+01 1.18D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 5.32D-01 5.31D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 3.10D-03 4.84D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 7.22D-06 2.22D-04. 108 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.23D-08 9.42D-06. 45 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 1.72D-11 3.72D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.26D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 741 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.621 -20.354 213.533 12.443 8.132 200.854 329.767 -46.198 317.307 27.808 22.109 347.213 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT126736.100S Tue Sep 7 04:59:24 2021 1.60040700e+00 4.09670433e-01 -4.91773203e-01 2.39620748e+02 -2.03539621e+01 2.13533402e+02 1.24426963e+01 8.13199126e+00 2.00854268e+02 -2.1608 -0.0018 -0.0009 0.0003 2.8188 3.7919 20.5946 25.1449 36.9767 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 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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-0.000000807 0.000001099 -0.000004779 -0.000000102 -0.000000299 -0.000000224 0.000000249 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 7-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF44/o #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 propiconazole_RR CONF44 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 39 35 35 16 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 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 3 3 0 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 1 1 14.2400000 14.2400000 5.6000000 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 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 624 A 602 A 602 962 624 89 89 2214.5391310346 39 39 39 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 -0.0507925975 0.000000 5.382210 0.000000 3.048014 6.784895 0.000000 4.582093 6.693795 2.248420 0.000000 3.987264 6.438144 3.662702 3.146320 0.000000 5.223280 6.786705 4.513510 3.281600 1.358150 0.000000 5.025243 6.052202 5.639278 5.029014 2.194289 2.265716 0.000000 3.200530 6.096093 1.415582 1.413151 2.501982 3.203308 4.425935 0.000000 4.183021 7.149213 1.443769 2.355934 4.782242 5.373746 6.738321 2.316478 0.000000 4.994704 6.972386 2.348074 1.430377 4.497974 4.700190 6.351483 2.278371 1.546665 0.000000 4.203973 6.665149 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2.774529 6.521026 0.000000 4.539466 2.726925 4.785364 4.123131 4.409222 4.549264 4.633046 3.831655 5.060089 4.529601 5.004258 4.724001 2.440365 5.960039 2.779262 1.389703 7.374745 2.419039 0.000000 3.857193 5.979693 4.517300 4.315382 1.353348 2.214007 1.319420 3.453548 5.734860 5.585479 6.519430 2.523161 3.299616 7.029470 3.478955 3.818005 8.012725 4.168653 4.454812 0.000000 3.987433 1.754054 5.074460 4.990920 4.864283 5.302553 4.902495 4.342128 5.511286 5.345050 5.219333 5.138778 2.803406 5.851686 2.396065 2.391840 7.343008 1.389566 1.389630 4.605181 0.000000 5.673529 6.531526 5.564178 4.448746 2.089943 1.322574 1.362953 4.230130 6.483904 5.827093 7.415527 3.483631 4.157423 8.263067 4.829256 4.031476 9.239668 5.366428 4.646533 2.094487 5.279612 0.000000 4.882381 8.230954 2.035881 3.002852 5.396039 5.979727 7.473061 3.090156 1.091931 2.190378 2.169008 4.067007 4.146364 2.836005 4.847186 4.957420 2.847423 6.046145 6.137834 6.426690 6.590219 7.172352 0.000000 5.227168 6.326509 3.045673 2.085044 4.965282 5.084517 6.568917 2.822915 2.194301 1.096435 2.589016 4.263802 3.034945 4.102818 4.148351 2.924409 4.979637 4.927843 3.942438 5.917157 4.823689 6.063993 2.999629 0.000000 5.994658 7.969271 3.149855 2.043661 5.152424 5.182806 7.058269 3.154809 2.219985 1.089717 3.295445 4.230391 4.079898 4.633707 5.273919 4.234936 5.013432 6.308612 5.459672 6.349705 6.369385 6.380627 2.382831 1.783415 0.000000 3.875856 5.596588 2.724102 3.512545 5.514789 6.144903 7.013846 3.185238 2.138532 2.733448 1.095297 4.653104 2.904505 2.162430 3.180565 3.410307 3.505225 3.836411 4.036658 6.112053 4.202637 6.971425 3.055578 2.404903 3.644567 0.000000 5.292639 7.252180 3.379096 4.073844 6.650889 7.177962 8.392982 4.157719 2.135455 2.816708 1.098474 5.582921 4.378938 2.171206 4.847707 4.818414 2.812778 5.595792 5.574881 7.461687 5.907788 8.178615 2.492938 2.660464 3.261439 1.761243 0.000000 2.833966 7.030279 2.459692 3.289723 2.064793 3.310525 3.925346 2.145254 3.860974 4.258162 4.833168 1.088177 2.961237 5.101525 3.234575 4.148031 5.756284 4.529977 5.227658 2.662192 5.371334 4.138982 4.270442 4.944502 4.956091 4.840904 5.813876 0.000000 4.399968 7.837266 2.738834 2.464461 2.081574 2.660515 4.235334 2.143298 3.728972 3.624680 5.073026 1.088803 3.454475 5.715295 4.313674 4.267796 6.198896 5.603072 5.564758 3.307499 6.117823 3.861373 3.969237 4.479640 4.001536 5.205147 5.839418 1.780032 0.000000 3.004217 6.845605 2.649052 4.666804 5.850464 6.876910 7.471072 3.789459 2.795947 4.202406 2.148297 4.723940 3.910276 1.093446 3.588881 5.032827 2.163688 4.482440 5.721777 6.290237 5.467009 7.719342 3.162924 4.447090 5.002660 2.490957 3.062035 4.361599 5.260964 0.000000 4.419659 7.005079 3.947545 5.550210 7.226701 8.109466 8.765235 4.968911 3.487962 4.709361 2.145230 6.167550 4.857559 1.095135 4.587044 5.655768 2.157396 5.136013 6.125955 7.685605 5.871328 8.938266 3.839740 4.637053 5.417220 2.422424 2.508457 5.970229 6.681936 1.754088 0.000000 4.899746 4.870511 3.846606 2.327705 3.504433 3.318083 4.442617 2.679653 3.964993 2.955562 4.471484 3.620479 2.131764 5.728196 3.364190 1.081901 6.878241 3.856149 2.143942 4.176716 3.375212 3.912184 4.913501 2.586395 3.694459 3.837805 4.941582 4.465181 4.135063 5.623549 6.207186 0.000000 5.060737 9.112701 3.304367 5.104756 6.865251 7.741945 8.855508 4.703524 2.908718 4.375007 2.893879 5.470419 5.500064 2.188279 5.657327 6.557119 1.093459 6.759832 7.540779 7.646907 7.610199 8.839700 2.319294 4.965578 4.666665 3.894820 3.235859 5.214715 5.516466 2.509579 3.078237 6.797941 0.000000 6.024360 9.214266 4.367273 5.840546 8.028906 8.797767 9.938476 5.641936 3.495228 4.763243 2.819203 6.714703 6.165727 2.183018 6.321871 6.988215 1.095277 7.200210 7.802959 8.804203 7.878821 9.871907 3.087166 5.035146 4.992584 3.794671 2.612064 6.597818 6.833153 3.080941 2.545864 7.213403 1.768831 0.000000 5.359376 9.198175 4.493729 6.440460 8.004205 8.988761 9.809608 5.859523 4.163679 5.657694 3.516009 6.697851 6.297418 2.176400 6.111418 7.352099 1.093096 6.972001 8.098270 8.581066 7.907968 9.968814 3.867095 6.008092 6.090567 4.320543 3.793927 6.300528 6.940379 2.525609 2.468502 7.778164 1.759957 1.766600 0.000000 2.790831 2.859514 5.057775 5.831899 5.253200 6.132557 5.379762 4.743778 5.777233 6.158660 5.339882 5.303856 3.416009 5.392815 2.151165 3.855435 6.830236 1.081004 3.399801 4.744623 2.152743 6.141490 6.740400 5.885522 7.247428 4.490893 6.224777 5.088701 6.372698 4.719323 5.336044 4.936920 7.139856 7.570043 7.124007 0.000000 5.620455 2.871117 5.696495 4.727989 5.128283 5.014270 5.136073 4.686444 5.828366 5.088023 5.767019 5.562206 3.419419 6.830843 3.861029 2.155103 8.231182 3.398234 1.081879 5.188732 2.149799 4.996113 6.890188 4.377403 5.903567 4.794423 6.194089 6.166581 6.317896 6.689249 6.948300 2.482587 8.417599 8.567552 8.995492 4.292537 0.000000 3.201243 5.908267 4.525074 4.831210 2.139097 3.240315 2.148707 3.719981 5.847348 5.968210 6.485516 2.848126 3.464305 6.766705 3.226220 4.229233 7.752452 3.880805 4.754005 1.079373 4.597000 3.153607 6.526261 6.305216 6.810868 6.087691 7.502550 2.566843 3.739780 5.911387 7.372420 4.790514 7.431543 8.628760 8.199422 4.243106 5.604742 0.000000 6.703284 6.966888 6.495705 5.136468 3.130354 2.100624 2.153305 5.125128 7.304186 6.483836 8.238783 4.471473 5.011546 9.180526 5.742541 4.645642 10.168351 6.154749 5.126823 3.135513 5.871851 1.079244 7.991877 6.645845 6.947440 7.762044 8.930097 5.188539 4.734033 8.692530 9.835716 4.376430 9.774032 10.746659 10.936969 6.946287 5.263577 4.166014 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2807978 0.2131441 0.1579897 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= 602 RedAO= T EigKep= 1.89D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.85D-07 NBFU= 599 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= 617 616 616 616 617 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24279753740 -1817.24279753714 0.000000000258 -1817.24279753737 -0.000000000234 -1817.24279754 3 1.811393094701e+03 -8.705007452662e+03 2.861883221986e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. PT2268.700S Tue Sep 7 05:01:52 2021 GINC-DUBNIO PAULAPLA 07-Sep-2021 0 Wavefunction propiconazole_RR CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2427975 RMSD=6.720e-10 Dipole=-1.6373393,-0.1789204,-0.5080157 Quadrupole=-3.3157848,-3.0121488,6.3279336,-2.8564978,-0.021758,0.8410404 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.6515295929 -0.6167531616 2.3173585003 0 2.1898260417 -4.0835935059 -0.6618858681 0 -1.9300553741 1.2286014596 0.2557012759 0 -0.7189833534 1.8834932385 -1.5218854044 0 1.5845990038 2.2010894398 0.5975419229 0 2.2766969318 2.6995337187 -0.4593998228 0 3.6580374057 1.5667192959 0.9341929424 0 -0.6041686103 1.3174499773 -0.2321532165 0 -2.8116443685 1.0207003933 -0.8685972438 0 -1.9242743114 1.3618531266 -2.0885814194 0 -3.3620604384 -0.402670231 -0.8889763087 0 0.1430918081 2.3084295432 0.6831541797 0 0.0855885473 -0.0575898761 -0.2968798527 0 -4.126632841 -0.8016523561 0.380232086 0 0.0937387146 -0.9757261373 0.7597074062 0 0.7914267399 -0.4065676637 -1.4518977099 0 -5.4023700299 0.0104840294 0.6274459243 0 0.7287798987 -2.2103264445 0.6553619526 0 1.4398495119 -1.6287677214 -1.5824758575 0 2.4277858842 1.5210739822 1.4088167564 0 1.3909289146 -2.5281117308 -0.524242129 0 3.5109683742 2.2967507928 -0.2073262288 0 -3.6192225475 1.7469098205 -0.7556760224 0 -1.712380481 0.4665995584 -2.6850635057 0 -2.3463314591 2.1328545953 -2.7327140324 0 -2.5242811451 -1.091273651 -1.0426846578 0 -4.0158448607 -0.497053988 -1.7666449936 0 -0.1517079869 2.1060679383 1.7109053024 0 -0.1628535643 3.3156803989 0.4050620768 0 -3.45303282 -0.7045063343 1.2360647123 0 -4.3834911592 -1.8635462516 0.3045607233 0 0.8339461144 0.3136099317 -2.2581525868 0 -5.1824487926 1.0648669927 0.816032271 0 -6.0797741972 -0.042398746 -0.2315998745 0 -5.9422573838 -0.3680770855 1.4992667711 0 0.7154329828 -2.9031181627 1.4850800914 0 1.9794878515 -1.8769917 -2.4867088543 0 2.0977010136 1.0232463555 2.3078481038 0 4.3322152628 2.542661944 -0.8629550718 Gaussian 16 7-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF44/o #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 propiconazole_RR CONF44 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 39 35 35 16 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 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 3 3 0 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 1 1 14.2400000 14.2400000 5.6000000 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 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 624 A 602 A 602 962 624 89 89 2214.5391310346 39 39 39 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 -0.0507925975 0.000000 5.382210 0.000000 3.048014 6.784895 0.000000 4.582093 6.693795 2.248420 0.000000 3.987264 6.438144 3.662702 3.146320 0.000000 5.223280 6.786705 4.513510 3.281600 1.358150 0.000000 5.025243 6.052202 5.639278 5.029014 2.194289 2.265716 0.000000 3.200530 6.096093 1.415582 1.413151 2.501982 3.203308 4.425935 0.000000 4.183021 7.149213 1.443769 2.355934 4.782242 5.373746 6.738321 2.316478 0.000000 4.994704 6.972386 2.348074 1.430377 4.497974 4.700190 6.351483 2.278371 1.546665 0.000000 4.203973 6.665149 2.453971 3.551475 5.784353 6.450100 7.515598 3.316051 1.526223 2.572902 0.000000 3.443652 6.845160 2.376275 2.405399 1.448031 2.451665 3.601111 1.542150 3.577240 3.585042 4.701888 0.000000 2.773130 4.557384 2.454069 2.432237 2.854585 3.525493 4.112944 1.539704 3.143808 3.043774 3.515102 2.561605 0.000000 3.982837 7.194081 2.993725 4.737102 6.456148 7.346150 8.155805 4.156124 2.570941 3.952996 1.534486 5.291023 4.330695 0.000000 1.763679 4.009158 3.034605 3.747175 3.512993 4.445117 4.381632 2.594132 3.883085 4.201119 3.871576 3.285418 1.399792 4.240972 0.000000 4.041484 4.012500 3.605016 2.744197 3.410161 3.583147 4.219567 2.531343 3.919114 3.302682 4.191462 3.514256 1.397877 5.263089 2.387867 0.000000 5.081310 8.721542 3.698510 5.482873 7.322389 8.208550 9.198203 5.046762 3.157616 4.615209 2.575480 6.002983 5.565672 1.532379 5.585456 6.546810 0.000000 2.684579 2.716418 4.365244 4.857549 4.494036 5.267397 4.787940 3.874228 5.029572 5.227656 4.731551 4.556639 2.440232 5.063111 1.392265 2.774529 6.521026 0.000000 4.539466 2.726925 4.785364 4.123131 4.409222 4.549264 4.633046 3.831655 5.060089 4.529601 5.004258 4.724001 2.440365 5.960039 2.779262 1.389703 7.374745 2.419039 0.000000 3.857193 5.979693 4.517300 4.315382 1.353348 2.214007 1.319420 3.453548 5.734860 5.585479 6.519430 2.523161 3.299616 7.029470 3.478955 3.818005 8.012725 4.168653 4.454812 0.000000 3.987433 1.754054 5.074460 4.990920 4.864283 5.302553 4.902495 4.342128 5.511286 5.345050 5.219333 5.138778 2.803406 5.851686 2.396065 2.391840 7.343008 1.389566 1.389630 4.605181 0.000000 5.673529 6.531526 5.564178 4.448746 2.089943 1.322574 1.362953 4.230130 6.483904 5.827093 7.415527 3.483631 4.157423 8.263067 4.829256 4.031476 9.239668 5.366428 4.646533 2.094487 5.279612 0.000000 4.882381 8.230954 2.035881 3.002852 5.396039 5.979727 7.473061 3.090156 1.091931 2.190378 2.169008 4.067007 4.146364 2.836005 4.847186 4.957420 2.847423 6.046145 6.137834 6.426690 6.590219 7.172352 0.000000 5.227168 6.326509 3.045673 2.085044 4.965282 5.084517 6.568917 2.822915 2.194301 1.096435 2.589016 4.263802 3.034945 4.102818 4.148351 2.924409 4.979637 4.927843 3.942438 5.917157 4.823689 6.063993 2.999629 0.000000 5.994658 7.969271 3.149855 2.043661 5.152424 5.182806 7.058269 3.154809 2.219985 1.089717 3.295445 4.230391 4.079898 4.633707 5.273919 4.234936 5.013432 6.308612 5.459672 6.349705 6.369385 6.380627 2.382831 1.783415 0.000000 3.875856 5.596588 2.724102 3.512545 5.514789 6.144903 7.013846 3.185238 2.138532 2.733448 1.095297 4.653104 2.904505 2.162430 3.180565 3.410307 3.505225 3.836411 4.036658 6.112053 4.202637 6.971425 3.055578 2.404903 3.644567 0.000000 5.292639 7.252180 3.379096 4.073844 6.650889 7.177962 8.392982 4.157719 2.135455 2.816708 1.098474 5.582921 4.378938 2.171206 4.847707 4.818414 2.812778 5.595792 5.574881 7.461687 5.907788 8.178615 2.492938 2.660464 3.261439 1.761243 0.000000 2.833966 7.030279 2.459692 3.289723 2.064793 3.310525 3.925346 2.145254 3.860974 4.258162 4.833168 1.088177 2.961237 5.101525 3.234575 4.148031 5.756284 4.529977 5.227658 2.662192 5.371334 4.138982 4.270442 4.944502 4.956091 4.840904 5.813876 0.000000 4.399968 7.837266 2.738834 2.464461 2.081574 2.660515 4.235334 2.143298 3.728972 3.624680 5.073026 1.088803 3.454475 5.715295 4.313674 4.267796 6.198896 5.603072 5.564758 3.307499 6.117823 3.861373 3.969237 4.479640 4.001536 5.205147 5.839418 1.780032 0.000000 3.004217 6.845605 2.649052 4.666804 5.850464 6.876910 7.471072 3.789459 2.795947 4.202406 2.148297 4.723940 3.910276 1.093446 3.588881 5.032827 2.163688 4.482440 5.721777 6.290237 5.467009 7.719342 3.162924 4.447090 5.002660 2.490957 3.062035 4.361599 5.260964 0.000000 4.419659 7.005079 3.947545 5.550210 7.226701 8.109466 8.765235 4.968911 3.487962 4.709361 2.145230 6.167550 4.857559 1.095135 4.587044 5.655768 2.157396 5.136013 6.125955 7.685605 5.871328 8.938266 3.839740 4.637053 5.417220 2.422424 2.508457 5.970229 6.681936 1.754088 0.000000 4.899746 4.870511 3.846606 2.327705 3.504433 3.318083 4.442617 2.679653 3.964993 2.955562 4.471484 3.620479 2.131764 5.728196 3.364190 1.081901 6.878241 3.856149 2.143942 4.176716 3.375212 3.912184 4.913501 2.586395 3.694459 3.837805 4.941582 4.465181 4.135063 5.623549 6.207186 0.000000 5.060737 9.112701 3.304367 5.104756 6.865251 7.741945 8.855508 4.703524 2.908718 4.375007 2.893879 5.470419 5.500064 2.188279 5.657327 6.557119 1.093459 6.759832 7.540779 7.646907 7.610199 8.839700 2.319294 4.965578 4.666665 3.894820 3.235859 5.214715 5.516466 2.509579 3.078237 6.797941 0.000000 6.024360 9.214266 4.367273 5.840546 8.028906 8.797767 9.938476 5.641936 3.495228 4.763243 2.819203 6.714703 6.165727 2.183018 6.321871 6.988215 1.095277 7.200210 7.802959 8.804203 7.878821 9.871907 3.087166 5.035146 4.992584 3.794671 2.612064 6.597818 6.833153 3.080941 2.545864 7.213403 1.768831 0.000000 5.359376 9.198175 4.493729 6.440460 8.004205 8.988761 9.809608 5.859523 4.163679 5.657694 3.516009 6.697851 6.297418 2.176400 6.111418 7.352099 1.093096 6.972001 8.098270 8.581066 7.907968 9.968814 3.867095 6.008092 6.090567 4.320543 3.793927 6.300528 6.940379 2.525609 2.468502 7.778164 1.759957 1.766600 0.000000 2.790831 2.859514 5.057775 5.831899 5.253200 6.132557 5.379762 4.743778 5.777233 6.158660 5.339882 5.303856 3.416009 5.392815 2.151165 3.855435 6.830236 1.081004 3.399801 4.744623 2.152743 6.141490 6.740400 5.885522 7.247428 4.490893 6.224777 5.088701 6.372698 4.719323 5.336044 4.936920 7.139856 7.570043 7.124007 0.000000 5.620455 2.871117 5.696495 4.727989 5.128283 5.014270 5.136073 4.686444 5.828366 5.088023 5.767019 5.562206 3.419419 6.830843 3.861029 2.155103 8.231182 3.398234 1.081879 5.188732 2.149799 4.996113 6.890188 4.377403 5.903567 4.794423 6.194089 6.166581 6.317896 6.689249 6.948300 2.482587 8.417599 8.567552 8.995492 4.292537 0.000000 3.201243 5.908267 4.525074 4.831210 2.139097 3.240315 2.148707 3.719981 5.847348 5.968210 6.485516 2.848126 3.464305 6.766705 3.226220 4.229233 7.752452 3.880805 4.754005 1.079373 4.597000 3.153607 6.526261 6.305216 6.810868 6.087691 7.502550 2.566843 3.739780 5.911387 7.372420 4.790514 7.431543 8.628760 8.199422 4.243106 5.604742 0.000000 6.703284 6.966888 6.495705 5.136468 3.130354 2.100624 2.153305 5.125128 7.304186 6.483836 8.238783 4.471473 5.011546 9.180526 5.742541 4.645642 10.168351 6.154749 5.126823 3.135513 5.871851 1.079244 7.991877 6.645845 6.947440 7.762044 8.930097 5.188539 4.734033 8.692530 9.835716 4.376430 9.774032 10.746659 10.936969 6.946287 5.263577 4.166014 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2807978 0.2131441 0.1579897 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= 602 RedAO= T EigKep= 1.89D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.85D-07 NBFU= 599 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= 617 616 616 616 617 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24279753740 -1817.24279753715 0.000000000247 -1817.24279753740 -0.000000000250 -1817.24279754 3 1.811393094701e+03 -8.705007452662e+03 2.861883221986e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9644 249.75 0.0016 0.000 87 90 0.39040 88 90 0.14655 89 91 0.54766 -1817.06035814 2 Singlet-A 5.3393 232.21 0.0163 0.000 87 90 0.16921 87 91 -0.11060 88 90 -0.45672 89 90 0.48705 3 Singlet-A 5.4694 226.69 0.0031 0.000 87 90 0.12103 87 91 -0.12348 88 90 -0.10053 88 91 0.63646 89 90 -0.11137 89 91 -0.18068 4 Singlet-A 5.4994 225.45 0.0646 0.000 87 90 -0.11455 87 91 -0.32934 88 90 0.44585 89 90 0.39115 5 Singlet-A 5.6579 219.13 0.0135 0.000 85 90 0.61182 86 90 0.10387 87 90 -0.24308 88 90 -0.16472 6 Singlet-A 5.7529 215.51 0.0099 0.000 85 90 -0.10838 85 91 -0.37621 86 90 0.47400 86 91 -0.12022 87 91 0.22115 88 91 0.11959 89 92 0.13823 7 Singlet-A 5.7562 215.39 0.0078 0.000 85 91 0.37974 86 90 0.49499 86 91 0.10652 87 91 -0.20555 88 91 -0.11407 89 92 -0.14089 8 Singlet-A 5.7872 214.24 0.0064 0.000 85 91 0.18002 88 92 0.12566 89 92 0.62410 89 93 0.13630 9 Singlet-A 5.8307 212.64 0.0007 0.000 85 91 -0.20384 86 91 0.67365 10 Singlet-A 5.9181 209.50 0.0165 0.000 83 90 -0.13411 84 90 0.62538 84 91 -0.13034 85 90 0.12849 87 90 0.14094 PT59547S Tue Sep 7 06:04:07 2021 GINC-DUBNIO PAULAPLA 07-Sep-2021 0 Electronic spectrum propiconazole_RR CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2427975 RMSD=6.708e-10 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.6515295929 -0.6167531616 2.3173585003 0 2.1898260417 -4.0835935059 -0.6618858681 0 -1.9300553741 1.2286014596 0.2557012759 0 -0.7189833534 1.8834932385 -1.5218854044 0 1.5845990038 2.2010894398 0.5975419229 0 2.2766969318 2.6995337187 -0.4593998228 0 3.6580374057 1.5667192959 0.9341929424 0 -0.6041686103 1.3174499773 -0.2321532165 0 -2.8116443685 1.0207003933 -0.8685972438 0 -1.9242743114 1.3618531266 -2.0885814194 0 -3.3620604384 -0.402670231 -0.8889763087 0 0.1430918081 2.3084295432 0.6831541797 0 0.0855885473 -0.0575898761 -0.2968798527 0 -4.126632841 -0.8016523561 0.380232086 0 0.0937387146 -0.9757261373 0.7597074062 0 0.7914267399 -0.4065676637 -1.4518977099 0 -5.4023700299 0.0104840294 0.6274459243 0 0.7287798987 -2.2103264445 0.6553619526 0 1.4398495119 -1.6287677214 -1.5824758575 0 2.4277858842 1.5210739822 1.4088167564 0 1.3909289146 -2.5281117308 -0.524242129 0 3.5109683742 2.2967507928 -0.2073262288 0 -3.6192225475 1.7469098205 -0.7556760224 0 -1.712380481 0.4665995584 -2.6850635057 0 -2.3463314591 2.1328545953 -2.7327140324 0 -2.5242811451 -1.091273651 -1.0426846578 0 -4.0158448607 -0.497053988 -1.7666449936 0 -0.1517079869 2.1060679383 1.7109053024 0 -0.1628535643 3.3156803989 0.4050620768 0 -3.45303282 -0.7045063343 1.2360647123 0 -4.3834911592 -1.8635462516 0.3045607233 0 0.8339461144 0.3136099317 -2.2581525868 0 -5.1824487926 1.0648669927 0.816032271 0 -6.0797741972 -0.042398746 -0.2315998745 0 -5.9422573838 -0.3680770855 1.4992667711 0 0.7154329828 -2.9031181627 1.4850800914 0 1.9794878515 -1.8769917 -2.4867088543 0 2.0977010136 1.0232463555 2.3078481038 0 4.3322152628 2.542661944 -0.8629550718 Gaussian 16 7-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF44/o #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 propiconazole_RR CONF44 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 39 35 35 16 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 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 3 3 0 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 1 1 14.2400000 14.2400000 5.6000000 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 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 1159 A 1027 A 1027 1497 1159 89 89 2214.5391310346 39 39 39 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 -0.0507925975 0.000000 5.382210 0.000000 3.048014 6.784895 0.000000 4.582093 6.693795 2.248420 0.000000 3.987264 6.438144 3.662702 3.146320 0.000000 5.223280 6.786705 4.513510 3.281600 1.358150 0.000000 5.025243 6.052202 5.639278 5.029014 2.194289 2.265716 0.000000 3.200530 6.096093 1.415582 1.413151 2.501982 3.203308 4.425935 0.000000 4.183021 7.149213 1.443769 2.355934 4.782242 5.373746 6.738321 2.316478 0.000000 4.994704 6.972386 2.348074 1.430377 4.497974 4.700190 6.351483 2.278371 1.546665 0.000000 4.203973 6.665149 2.453971 3.551475 5.784353 6.450100 7.515598 3.316051 1.526223 2.572902 0.000000 3.443652 6.845160 2.376275 2.405399 1.448031 2.451665 3.601111 1.542150 3.577240 3.585042 4.701888 0.000000 2.773130 4.557384 2.454069 2.432237 2.854585 3.525493 4.112944 1.539704 3.143808 3.043774 3.515102 2.561605 0.000000 3.982837 7.194081 2.993725 4.737102 6.456148 7.346150 8.155805 4.156124 2.570941 3.952996 1.534486 5.291023 4.330695 0.000000 1.763679 4.009158 3.034605 3.747175 3.512993 4.445117 4.381632 2.594132 3.883085 4.201119 3.871576 3.285418 1.399792 4.240972 0.000000 4.041484 4.012500 3.605016 2.744197 3.410161 3.583147 4.219567 2.531343 3.919114 3.302682 4.191462 3.514256 1.397877 5.263089 2.387867 0.000000 5.081310 8.721542 3.698510 5.482873 7.322389 8.208550 9.198203 5.046762 3.157616 4.615209 2.575480 6.002983 5.565672 1.532379 5.585456 6.546810 0.000000 2.684579 2.716418 4.365244 4.857549 4.494036 5.267397 4.787940 3.874228 5.029572 5.227656 4.731551 4.556639 2.440232 5.063111 1.392265 2.774529 6.521026 0.000000 4.539466 2.726925 4.785364 4.123131 4.409222 4.549264 4.633046 3.831655 5.060089 4.529601 5.004258 4.724001 2.440365 5.960039 2.779262 1.389703 7.374745 2.419039 0.000000 3.857193 5.979693 4.517300 4.315382 1.353348 2.214007 1.319420 3.453548 5.734860 5.585479 6.519430 2.523161 3.299616 7.029470 3.478955 3.818005 8.012725 4.168653 4.454812 0.000000 3.987433 1.754054 5.074460 4.990920 4.864283 5.302553 4.902495 4.342128 5.511286 5.345050 5.219333 5.138778 2.803406 5.851686 2.396065 2.391840 7.343008 1.389566 1.389630 4.605181 0.000000 5.673529 6.531526 5.564178 4.448746 2.089943 1.322574 1.362953 4.230130 6.483904 5.827093 7.415527 3.483631 4.157423 8.263067 4.829256 4.031476 9.239668 5.366428 4.646533 2.094487 5.279612 0.000000 4.882381 8.230954 2.035881 3.002852 5.396039 5.979727 7.473061 3.090156 1.091931 2.190378 2.169008 4.067007 4.146364 2.836005 4.847186 4.957420 2.847423 6.046145 6.137834 6.426690 6.590219 7.172352 0.000000 5.227168 6.326509 3.045673 2.085044 4.965282 5.084517 6.568917 2.822915 2.194301 1.096435 2.589016 4.263802 3.034945 4.102818 4.148351 2.924409 4.979637 4.927843 3.942438 5.917157 4.823689 6.063993 2.999629 0.000000 5.994658 7.969271 3.149855 2.043661 5.152424 5.182806 7.058269 3.154809 2.219985 1.089717 3.295445 4.230391 4.079898 4.633707 5.273919 4.234936 5.013432 6.308612 5.459672 6.349705 6.369385 6.380627 2.382831 1.783415 0.000000 3.875856 5.596588 2.724102 3.512545 5.514789 6.144903 7.013846 3.185238 2.138532 2.733448 1.095297 4.653104 2.904505 2.162430 3.180565 3.410307 3.505225 3.836411 4.036658 6.112053 4.202637 6.971425 3.055578 2.404903 3.644567 0.000000 5.292639 7.252180 3.379096 4.073844 6.650889 7.177962 8.392982 4.157719 2.135455 2.816708 1.098474 5.582921 4.378938 2.171206 4.847707 4.818414 2.812778 5.595792 5.574881 7.461687 5.907788 8.178615 2.492938 2.660464 3.261439 1.761243 0.000000 2.833966 7.030279 2.459692 3.289723 2.064793 3.310525 3.925346 2.145254 3.860974 4.258162 4.833168 1.088177 2.961237 5.101525 3.234575 4.148031 5.756284 4.529977 5.227658 2.662192 5.371334 4.138982 4.270442 4.944502 4.956091 4.840904 5.813876 0.000000 4.399968 7.837266 2.738834 2.464461 2.081574 2.660515 4.235334 2.143298 3.728972 3.624680 5.073026 1.088803 3.454475 5.715295 4.313674 4.267796 6.198896 5.603072 5.564758 3.307499 6.117823 3.861373 3.969237 4.479640 4.001536 5.205147 5.839418 1.780032 0.000000 3.004217 6.845605 2.649052 4.666804 5.850464 6.876910 7.471072 3.789459 2.795947 4.202406 2.148297 4.723940 3.910276 1.093446 3.588881 5.032827 2.163688 4.482440 5.721777 6.290237 5.467009 7.719342 3.162924 4.447090 5.002660 2.490957 3.062035 4.361599 5.260964 0.000000 4.419659 7.005079 3.947545 5.550210 7.226701 8.109466 8.765235 4.968911 3.487962 4.709361 2.145230 6.167550 4.857559 1.095135 4.587044 5.655768 2.157396 5.136013 6.125955 7.685605 5.871328 8.938266 3.839740 4.637053 5.417220 2.422424 2.508457 5.970229 6.681936 1.754088 0.000000 4.899746 4.870511 3.846606 2.327705 3.504433 3.318083 4.442617 2.679653 3.964993 2.955562 4.471484 3.620479 2.131764 5.728196 3.364190 1.081901 6.878241 3.856149 2.143942 4.176716 3.375212 3.912184 4.913501 2.586395 3.694459 3.837805 4.941582 4.465181 4.135063 5.623549 6.207186 0.000000 5.060737 9.112701 3.304367 5.104756 6.865251 7.741945 8.855508 4.703524 2.908718 4.375007 2.893879 5.470419 5.500064 2.188279 5.657327 6.557119 1.093459 6.759832 7.540779 7.646907 7.610199 8.839700 2.319294 4.965578 4.666665 3.894820 3.235859 5.214715 5.516466 2.509579 3.078237 6.797941 0.000000 6.024360 9.214266 4.367273 5.840546 8.028906 8.797767 9.938476 5.641936 3.495228 4.763243 2.819203 6.714703 6.165727 2.183018 6.321871 6.988215 1.095277 7.200210 7.802959 8.804203 7.878821 9.871907 3.087166 5.035146 4.992584 3.794671 2.612064 6.597818 6.833153 3.080941 2.545864 7.213403 1.768831 0.000000 5.359376 9.198175 4.493729 6.440460 8.004205 8.988761 9.809608 5.859523 4.163679 5.657694 3.516009 6.697851 6.297418 2.176400 6.111418 7.352099 1.093096 6.972001 8.098270 8.581066 7.907968 9.968814 3.867095 6.008092 6.090567 4.320543 3.793927 6.300528 6.940379 2.525609 2.468502 7.778164 1.759957 1.766600 0.000000 2.790831 2.859514 5.057775 5.831899 5.253200 6.132557 5.379762 4.743778 5.777233 6.158660 5.339882 5.303856 3.416009 5.392815 2.151165 3.855435 6.830236 1.081004 3.399801 4.744623 2.152743 6.141490 6.740400 5.885522 7.247428 4.490893 6.224777 5.088701 6.372698 4.719323 5.336044 4.936920 7.139856 7.570043 7.124007 0.000000 5.620455 2.871117 5.696495 4.727989 5.128283 5.014270 5.136073 4.686444 5.828366 5.088023 5.767019 5.562206 3.419419 6.830843 3.861029 2.155103 8.231182 3.398234 1.081879 5.188732 2.149799 4.996113 6.890188 4.377403 5.903567 4.794423 6.194089 6.166581 6.317896 6.689249 6.948300 2.482587 8.417599 8.567552 8.995492 4.292537 0.000000 3.201243 5.908267 4.525074 4.831210 2.139097 3.240315 2.148707 3.719981 5.847348 5.968210 6.485516 2.848126 3.464305 6.766705 3.226220 4.229233 7.752452 3.880805 4.754005 1.079373 4.597000 3.153607 6.526261 6.305216 6.810868 6.087691 7.502550 2.566843 3.739780 5.911387 7.372420 4.790514 7.431543 8.628760 8.199422 4.243106 5.604742 0.000000 6.703284 6.966888 6.495705 5.136468 3.130354 2.100624 2.153305 5.125128 7.304186 6.483836 8.238783 4.471473 5.011546 9.180526 5.742541 4.645642 10.168351 6.154749 5.126823 3.135513 5.871851 1.079244 7.991877 6.645845 6.947440 7.762044 8.930097 5.188539 4.734033 8.692530 9.835716 4.376430 9.774032 10.746659 10.936969 6.946287 5.263577 4.166014 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2807978 0.2131441 0.1579897 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= 1027 RedAO= T EigKep= 1.06D-06 NBF= 1027 NBsUse= 1023 1.00D-06 EigRej= 9.60D-07 NBFU= 1023 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= 1145 1145 1145 1145 1145 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24720154467 -1817.31467486691 -0.067473322240 -1817.31439003720 0.000284829709 -1817.31520071818 -0.000810680982 -1817.31523093194 -0.000030213758 -1817.31523881717 -0.000007885234 -1817.31524020628 -0.000001389104 -1817.31524027338 -0.000000067103 -1817.31524028854 -0.000000015164 -1817.31524029034 -0.000000001796 -1817.31524029029 0.000000000046 -1817.31524028988 0.000000000409 -1817.31524029009 -0.000000000210 -1817.31524029 13 1.811079007075e+03 -8.705163445482e+03 2.862280859680e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 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. PT60454.500S Tue Sep 7 07:07:19 2021 GINC-DUBNIO PAULAPLA 07-Sep-2021 0 Single Point propiconazole_RR CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3152403 RMSD=3.116e-09 Dipole=-1.6014893,-0.1561917,-0.4815749 Quadrupole=-3.2085611,-2.9256633,6.1342244,-2.7119648,-0.0917504,0.8468613 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.6515295929 -0.6167531616 2.3173585003 0 2.1898260417 -4.0835935059 -0.6618858681 0 -1.9300553741 1.2286014596 0.2557012759 0 -0.7189833534 1.8834932385 -1.5218854044 0 1.5845990038 2.2010894398 0.5975419229 0 2.2766969318 2.6995337187 -0.4593998228 0 3.6580374057 1.5667192959 0.9341929424 0 -0.6041686103 1.3174499773 -0.2321532165 0 -2.8116443685 1.0207003933 -0.8685972438 0 -1.9242743114 1.3618531266 -2.0885814194 0 -3.3620604384 -0.402670231 -0.8889763087 0 0.1430918081 2.3084295432 0.6831541797 0 0.0855885473 -0.0575898761 -0.2968798527 0 -4.126632841 -0.8016523561 0.380232086 0 0.0937387146 -0.9757261373 0.7597074062 0 0.7914267399 -0.4065676637 -1.4518977099 0 -5.4023700299 0.0104840294 0.6274459243 0 0.7287798987 -2.2103264445 0.6553619526 0 1.4398495119 -1.6287677214 -1.5824758575 0 2.4277858842 1.5210739822 1.4088167564 0 1.3909289146 -2.5281117308 -0.524242129 0 3.5109683742 2.2967507928 -0.2073262288 0 -3.6192225475 1.7469098205 -0.7556760224 0 -1.712380481 0.4665995584 -2.6850635057 0 -2.3463314591 2.1328545953 -2.7327140324 0 -2.5242811451 -1.091273651 -1.0426846578 0 -4.0158448607 -0.497053988 -1.7666449936 0 -0.1517079869 2.1060679383 1.7109053024 0 -0.1628535643 3.3156803989 0.4050620768 0 -3.45303282 -0.7045063343 1.2360647123 0 -4.3834911592 -1.8635462516 0.3045607233 0 0.8339461144 0.3136099317 -2.2581525868 0 -5.1824487926 1.0648669927 0.816032271 0 -6.0797741972 -0.042398746 -0.2315998745 0 -5.9422573838 -0.3680770855 1.4992667711 0 0.7154329828 -2.9031181627 1.4850800914 0 1.9794878515 -1.8769917 -2.4867088543 0 2.0977010136 1.0232463555 2.3078481038 0 4.3322152628 2.542661944 -0.8629550718