Gaussian 16 GINC-DEPAZ01 PAULAPLA Optimization propiconazole_RS CONF209 water EM64L-G16RevC.01 17-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 scrf=(smd,Solvent=Water) 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-2651646/Gau-25782.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2651646/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF209/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RS CONF209 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 1.7318 1.7275 1.3937 1.427 1.3952 1.4178 1.3359 1.4376 1.3331 1.3068 1.31 1.3467 1.5313 1.529 1.5294 1.5173 1.0935 1.0896 1.0945 1.5252 1.0951 1.0948 1.0885 1.0886 1.3942 1.3915 1.522 1.0921 1.0925 1.387 1.3846 1.0809 1.0908 1.0917 1.0906 1.3836 1.081 1.3832 1.0808 1.078 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 39 109.8527 106.559 122.385 109.701 127.5528 102.2424 101.8514 106.2918 110.3107 111.1915 108.3834 111.2113 109.383 103.1288 110.3094 108.8168 113.6292 110.3169 110.3443 103.4014 108.571 111.1868 113.3209 111.8158 108.4605 114.7232 109.1649 107.3053 109.8049 109.2038 106.2782 111.8903 108.4391 108.8451 110.3954 109.8832 107.2571 123.235 119.5545 117.1915 113.8872 109.8974 108.0556 109.6243 109.2009 105.8505 121.9091 116.2672 121.8126 122.2409 119.5372 118.2217 112.1795 111.4097 110.9646 107.5558 107.0341 107.4542 118.982 120.2748 120.7432 118.7522 120.1645 121.0832 110.6149 122.8763 126.471 119.1309 119.8657 121.0022 115.5707 121.4217 123.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -19.3279 -136.6199 101.8432 -0.4192 121.261 -117.5574 32.4953 151.0637 -88.6631 -31.8353 -152.4569 88.3019 -174.5943 -1.014 87.8374 -150.166 -33.7924 -84.5324 37.4642 153.8378 1.5077 179.4038 174.6676 -7.4363 0.2335 -179.0496 -1.2472 -179.05 0.6263 179.8969 53.1211 -67.747 174.1515 -62.8691 176.2627 58.1613 175.7251 54.857 -63.2445 45.447 -136.1845 163.6898 -17.9417 -76.6298 101.7387 19.4244 136.7622 -100.2823 -99.986 17.3517 140.3073 135.4982 -107.164 15.7915 58.2685 -65.4367 179.7854 173.5002 49.795 -64.9829 -61.9988 174.296 59.5181 61.0693 -62.3614 -177.4175 -175.5671 61.0021 -54.0539 -59.4051 177.1641 62.1081 1.1113 179.852 -177.2932 1.4475 -179.8542 0.2811 -1.3883 178.747 -66.1406 54.505 174.191 57.4384 178.084 -62.23 172.9838 -66.3706 53.3154 178.3166 -1.63 -0.4914 179.5621 0.3675 -179.5053 -179.7661 0.3611 179.7926 -0.5975 -0.2611 179.3488 -179.734 0.6589 0.1376 -179.4695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2190.3541626855 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= 2.34D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.34D-07 NBFU= 599 Berny optimization. local minimum Step number 12 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00430 0.00469 0.00494 0.00725 0.00815 0.01211 0.01515 0.01615 0.02201 0.02232 0.02257 0.02265 0.02283 0.02301 0.02305 0.02311 0.02546 0.02659 0.02699 0.03198 0.03500 0.03627 0.03867 0.04722 0.04832 0.04879 0.04943 0.05182 0.05490 0.05538 0.05597 0.05673 0.05906 0.07214 0.07877 0.08620 0.08664 0.09564 0.09945 0.10457 0.11065 0.11359 0.12389 0.12461 0.13008 0.15522 0.15891 0.15933 0.15993 0.15999 0.16000 0.16007 0.16014 0.16039 0.16826 0.19577 0.20525 0.21422 0.21955 0.22312 0.22465 0.23248 0.24587 0.24721 0.24910 0.25026 0.25884 0.26815 0.28015 0.29370 0.29892 0.30109 0.30577 0.31848 0.32537 0.34022 0.34224 0.34283 0.34459 0.34525 0.34609 0.34659 0.34747 0.34765 0.34852 0.34968 0.35002 0.35432 0.35847 0.35901 0.36015 0.36214 0.36463 0.37874 0.38629 0.40154 0.40969 0.43336 0.43785 0.45831 0.47917 0.48339 0.49074 0.50080 0.52949 0.53619 0.54636 0.56468 0.60919 0.64548 -5.45461560e-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 3.33951 3.32928 2.68491 2.75423 2.66939 2.71965 2.57529 2.74177 2.53977 2.49650 2.50670 2.57524 2.90949 2.91198 2.89033 2.87850 2.06157 2.05721 2.06709 2.89853 2.06931 2.07260 2.05463 2.05735 2.64783 2.64214 2.89410 2.06807 2.06924 2.63199 2.62736 2.04382 2.06706 2.06967 2.06726 2.62397 2.04347 2.62347 2.04464 2.03687 2.03867 1.91352 1.85811 2.14016 1.91105 2.22940 1.79012 1.79072 1.85094 1.93830 1.93445 1.88226 1.94393 1.91282 1.79298 1.92279 1.87179 1.99037 1.93533 1.94158 1.79901 1.88198 1.92134 1.98253 1.95295 1.92079 1.99633 1.89001 1.87126 1.92101 1.91112 1.86939 1.97087 1.88132 1.89864 1.91846 1.89535 1.89799 2.16376 2.07589 2.04330 1.98871 1.90659 1.88803 1.91499 1.90636 1.85420 2.13414 2.01970 2.12928 2.13524 2.07036 2.07757 1.95164 1.93745 1.93576 1.87959 1.87506 1.88132 2.07049 2.10300 2.10969 2.06803 2.10479 2.11036 1.92740 2.14083 2.21473 2.07522 2.08812 2.11983 2.00533 2.12444 2.15334 -0.24473 -2.28505 1.86749 -0.12911 1.99781 -2.16984 0.54570 2.62330 -1.56039 -0.61518 -2.71685 1.47064 -3.08001 -0.01002 1.53207 -2.62854 -0.57336 -1.52413 0.59844 2.65362 0.01733 3.13759 3.08265 -0.08027 -0.00025 -3.12952 -0.01616 -3.13530 0.01020 3.13925 0.90881 -1.19265 3.01612 -1.11224 3.06948 0.99507 3.05198 0.95052 -1.12389 0.87899 -2.28706 2.93532 -0.23073 -1.26647 1.85067 0.44451 2.47584 -1.61933 -1.63586 0.39548 2.58349 2.43943 -1.81243 0.37559 1.04501 -1.10401 -3.11572 3.05023 0.90121 -1.11051 -1.02832 3.10584 1.09413 1.13126 -1.01717 -3.02837 -3.01973 1.11503 -0.89618 -0.96915 -3.11758 1.15440 0.00801 3.13712 -3.10954 0.01956 -3.13899 0.00855 -0.02017 3.12737 -1.11361 0.98591 3.07698 1.03024 3.12976 -1.06236 3.05620 -1.12747 0.96360 3.12357 -0.01643 -0.00630 3.13688 0.00741 -3.13368 -3.14015 0.00194 3.13844 -0.00744 -0.00475 3.13255 -3.13898 0.00692 0.00211 -3.13517 0.00002 0.00002 0.00005 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 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-0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00011 0.00007 0.00006 -0.00011 -0.00007 -0.00009 -0.00010 -0.00006 -0.00007 -0.00012 -0.00008 -0.00009 -0.00012 -0.00002 -0.00014 -0.00005 0.00001 -0.00002 0.00003 0.00000 0.00005 0.00004 0.00004 0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00000 0.00011 0.00013 0.00002 0.00004 0.00002 0.00008 0.00004 0.00010 0.00000 0.00003 -0.00002 0.00001 -0.00002 -0.00005 -0.00008 -0.00010 0.00002 0.00002 0.00015 -0.00002 -0.00003 0.00002 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00002 0.00003 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00007 -0.00008 0.00000 0.00003 -0.00000 -0.00001 0.00011 -0.00002 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00003 -0.00002 0.00003 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00029 0.00026 0.00027 -0.00030 -0.00029 -0.00028 -0.00016 -0.00008 -0.00007 -0.00005 -0.00002 -0.00006 -0.00033 -0.00010 -0.00016 -0.00015 -0.00015 -0.00043 -0.00042 -0.00043 -0.00005 0.00004 0.00020 0.00029 0.00022 -0.00004 0.00017 0.00007 -0.00025 0.00002 0.00009 0.00009 0.00008 0.00007 0.00007 0.00006 0.00003 0.00003 0.00003 0.00017 0.00021 0.00012 0.00016 0.00014 0.00018 0.00020 0.00017 0.00021 0.00008 0.00006 0.00009 0.00016 0.00014 0.00017 0.00008 0.00002 0.00003 0.00013 0.00007 0.00007 0.00006 -0.00000 0.00000 -0.00003 -0.00002 -0.00003 0.00002 0.00004 0.00002 0.00002 0.00003 0.00001 -0.00007 -0.00001 -0.00011 -0.00005 -0.00001 -0.00006 0.00003 -0.00002 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 0.00009 0.00008 0.00004 0.00003 0.00001 -0.00000 0.00006 0.00004 -0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 3.33954 3.32930 2.68506 2.75422 2.66935 2.71967 2.57526 2.74178 2.53976 2.49650 2.50669 2.57523 2.90944 2.91194 2.89030 2.87853 2.06157 2.05721 2.06708 2.89853 2.06930 2.07259 2.05462 2.05735 2.64784 2.64215 2.89411 2.06807 2.06924 2.63199 2.62736 2.04382 2.06706 2.06967 2.06725 2.62398 2.04347 2.62346 2.04464 2.03687 2.03867 1.91352 1.85815 2.14017 1.91107 2.22939 1.79011 1.79072 1.85092 1.93837 1.93437 1.88226 1.94396 1.91281 1.79298 1.92290 1.87177 1.99034 1.93532 1.94154 1.79899 1.88197 1.92134 1.98252 1.95295 1.92083 1.99632 1.89004 1.87124 1.92105 1.91110 1.86938 1.97090 1.88130 1.89863 1.91846 1.89534 1.89800 2.16378 2.07588 2.04328 1.98870 1.90660 1.88805 1.91498 1.90636 1.85420 2.13415 2.01968 2.12930 2.13525 2.07036 2.07756 1.95162 1.93744 1.93576 1.87959 1.87507 1.88132 2.07047 2.10302 2.10969 2.06803 2.10479 2.11036 1.92739 2.14083 2.21474 2.07522 2.08811 2.11984 2.00532 2.12444 2.15335 -0.24444 -2.28479 1.86777 -0.12941 1.99752 -2.17012 0.54555 2.62322 -1.56046 -0.61523 -2.71687 1.47059 -3.08033 -0.01012 1.53192 -2.62869 -0.57351 -1.52456 0.59801 2.65319 0.01728 3.13763 3.08284 -0.07999 -0.00003 -3.12956 -0.01599 -3.13522 0.00995 3.13926 0.90890 -1.19256 3.01620 -1.11217 3.06955 0.99514 3.05202 0.95056 -1.12386 0.87916 -2.28685 2.93544 -0.23057 -1.26633 1.85085 0.44470 2.47601 -1.61912 -1.63577 0.39554 2.58359 2.43959 -1.81229 0.37576 1.04509 -1.10399 -3.11570 3.05035 0.90127 -1.11043 -1.02826 3.10584 1.09414 1.13123 -1.01718 -3.02840 -3.01971 1.11506 -0.89615 -0.96914 -3.11755 1.15442 0.00795 3.13711 -3.10965 0.01951 -3.13900 0.00849 -0.02014 3.12735 -1.11366 0.98584 3.07691 1.03018 3.12968 -1.06243 3.05613 -1.12754 0.96353 3.12366 -0.01635 -0.00626 3.13691 0.00742 -3.13369 -3.14009 0.00199 3.13844 -0.00744 -0.00474 3.13257 -3.13901 0.00690 0.00210 -3.13518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000006 0.000911 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.384418e-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 1.7672 1.7618 1.4208 1.4575 1.4126 1.4392 1.3628 1.4509 1.344 1.3211 1.3265 1.3628 1.5396 1.541 1.5295 1.5232 1.0909 1.0886 1.0939 1.5338 1.095 1.0968 1.0873 1.0887 1.4012 1.3982 1.5315 1.0944 1.095 1.3928 1.3903 1.0815 1.0938 1.0952 1.0939 1.3885 1.0814 1.3883 1.082 1.0779 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 109.6367 106.4618 122.622 109.4952 127.7352 102.5662 102.6005 106.0508 111.0564 110.8357 107.8453 111.3792 109.5963 102.7303 110.1676 107.2456 114.0398 110.8861 111.2443 103.0757 107.8296 110.0846 113.5906 111.8959 110.0534 114.3815 108.2897 107.2152 110.0659 109.4993 107.108 112.9223 107.7916 108.7841 109.9198 108.5954 108.747 123.9741 118.9395 117.0725 113.9448 109.2398 108.1763 109.7207 109.2264 106.2376 122.2772 115.7204 121.9988 122.3403 118.6229 119.036 111.8205 111.0078 110.9108 107.6925 107.433 107.7917 118.6302 120.4932 120.8766 118.4895 120.5956 120.9149 110.4319 122.6603 126.8949 118.9015 119.6406 121.4575 114.8968 121.7217 123.3775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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-0.3612 179.73 0.4248 -179.5469 -179.9171 0.1113 179.8191 -0.4263 -0.2724 179.4821 -179.8505 0.3967 0.121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0490731734 PCM SMD-Coulomb. 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6.559471 4.487913 2.430274 6.977488 1.387015 2.761984 7.012784 0.000000 4.497805 2.697625 4.747623 4.123185 5.968141 6.570397 8.037979 3.817711 5.231831 4.594737 6.700889 4.617201 2.430817 7.589157 2.768224 1.384575 7.844374 2.408068 0.000000 4.559250 8.955949 3.069013 3.830246 1.333071 2.182284 1.310000 3.287504 3.908574 4.517629 3.661296 2.485900 4.619949 3.699238 5.117466 5.713621 5.012099 6.474815 6.960495 0.000000 3.950743 1.727522 5.016819 4.975276 6.444250 7.260911 8.461255 4.320880 5.674189 5.380250 7.156557 5.042080 2.792469 7.807417 2.387001 2.381715 7.890224 1.383576 1.383156 7.272513 0.000000 6.349512 10.081675 4.310438 4.061472 2.057328 1.306770 1.346722 4.201670 4.685275 4.789892 4.175849 3.445276 5.656552 4.653854 6.518788 6.410209 6.147232 7.846547 7.754035 2.062621 8.376942 0.000000 4.148420 7.072956 2.058814 3.158811 4.677981 5.321078 5.536371 3.020121 1.093471 2.167040 2.156728 4.362817 3.534028 2.839859 3.996608 4.307108 2.811364 5.016638 5.271297 4.817276 5.559356 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6.833862 2.532678 4.104049 3.352397 5.475242 3.472112 1.398163 6.468873 2.387748 0.000000 5.684866 9.755506 3.735148 5.400643 5.558523 6.189779 5.337774 5.110782 3.159617 4.595859 2.569997 5.882442 6.022615 1.531493 6.279665 7.028148 0.000000 2.683127 2.719661 4.352795 4.872632 5.876570 6.911129 7.801366 3.879291 5.325518 5.310024 6.709342 4.502671 2.443639 7.166065 1.392788 2.776372 7.416971 0.000000 4.545426 2.729547 4.759288 4.131600 6.037519 6.666506 8.140780 3.834661 5.299845 4.596005 6.740706 4.672969 2.442885 7.662191 2.780681 1.390339 8.068153 2.422269 0.000000 4.583558 9.051467 3.168128 3.918505 1.343986 2.210422 1.326487 3.354785 3.963262 4.622831 3.615333 2.509614 4.682265 3.617617 5.163252 5.796267 5.005149 6.526637 7.044103 0.000000 3.985129 1.761780 5.049570 4.998834 6.492799 7.336796 8.545668 4.340683 5.797829 5.423506 7.257440 5.074684 2.800773 7.945586 2.391911 2.387835 8.219826 1.388546 1.388283 7.336926 0.000000 6.413895 10.209767 4.414299 4.161563 2.094245 1.321090 1.362756 4.288819 4.705919 4.897662 4.045880 3.495396 5.749587 4.489173 6.596267 6.524996 6.017370 7.930946 7.869571 2.098897 8.473375 0.000000 4.453987 7.331896 2.063289 3.197093 4.675494 5.305577 5.555516 3.090101 1.090935 2.172377 2.171324 4.406752 3.690448 2.833756 4.250937 4.406080 2.850773 5.288195 5.414598 4.847454 5.776079 5.747850 0.000000 6.078625 7.993349 3.236448 2.053233 4.334585 4.226668 5.364833 3.191945 2.203899 1.088630 2.656093 4.271660 4.112722 4.173810 5.333904 4.215453 4.891095 6.363564 5.444998 5.020149 6.388413 4.864777 2.839466 0.000000 5.123051 6.363816 2.879663 2.085419 4.794826 5.098001 6.252754 2.742072 2.187170 1.093859 3.450180 4.195776 2.993559 4.718568 4.094218 2.935429 5.107954 4.907164 3.976535 5.548638 4.836222 5.945047 2.357146 1.788376 0.000000 5.604947 9.210579 2.699337 2.947170 2.982390 3.025080 3.058638 3.278944 2.136880 2.725660 1.095033 3.690470 4.736215 2.168939 5.636983 5.511987 3.504505 6.962976 6.859266 2.992281 7.470970 3.016585 3.057015 2.664484 3.778621 0.000000 6.311025 9.521401 3.370308 3.755374 4.646646 4.731947 4.709264 4.215791 2.124162 2.802500 1.096774 5.079358 5.400179 2.163017 6.248986 6.029900 2.783500 7.448756 7.261783 4.622303 7.874326 4.732038 2.487084 2.545495 3.576172 1.763127 0.000000 2.738388 6.587697 2.767893 3.329289 2.061849 3.286175 3.930049 2.166401 4.113969 4.391788 4.729414 1.087264 2.705004 5.063843 2.929847 3.843671 6.080550 4.150090 4.847785 2.678164 4.952693 4.124515 4.819499 5.189104 4.904468 4.412170 5.752040 0.000000 4.160557 6.652149 3.359256 2.596710 2.075473 2.612272 4.234214 2.150530 4.317162 3.988071 4.949312 1.088703 2.766737 5.731642 3.617384 3.331170 6.880999 4.682243 4.461460 3.318545 5.015515 3.832412 5.190955 4.581862 4.508556 4.407274 5.800785 1.768694 0.000000 4.556214 9.214295 2.652919 4.418018 3.642766 4.424230 3.363801 3.881704 2.802127 4.200909 2.157913 4.171844 5.042624 1.094376 5.330583 6.229735 2.161997 6.646026 7.395658 2.896821 7.553274 4.218081 3.155494 4.631487 4.975348 2.518659 3.063086 4.291831 5.215876 0.000000 6.265677 10.638774 3.935472 5.150412 4.547225 4.870685 3.656917 5.050537 3.485197 4.696503 2.144648 5.371142 6.358179 1.094995 6.862780 7.376490 2.156141 8.180515 8.620586 3.802949 8.955644 4.338834 3.841456 4.734344 5.565792 2.423032 2.511079 5.716688 6.304153 1.751238 0.000000 4.915585 4.865313 3.824622 2.334684 4.712386 5.019542 6.738242 2.691692 4.071592 2.973396 5.324925 3.611271 2.138548 6.510726 3.368884 1.081544 7.173907 3.857903 2.135992 5.856749 3.366603 6.234350 4.506658 3.623545 2.607158 5.249583 5.757706 4.243289 3.324764 6.400059 7.334435 0.000000 5.004191 8.851926 3.360716 5.179091 5.640129 6.416229 5.807289 4.752700 2.902624 4.342953 2.880309 5.689802 5.420292 2.187992 5.544217 6.413491 1.093841 6.579128 7.335808 5.236779 7.388182 6.450487 2.302853 4.832399 4.659241 3.891924 3.188333 5.810074 6.680632 2.517868 3.078340 6.674247 0.000000 6.596505 10.288912 4.409767 5.756942 6.240833 6.700200 5.979117 5.705891 3.505639 4.749992 2.813047 6.592318 6.621106 2.178901 7.004477 7.479378 1.095222 8.099868 8.518328 5.784040 8.777912 6.509104 3.114589 4.847776 5.208164 3.782765 2.579514 6.915006 7.527341 3.077790 2.535224 7.512700 1.767530 0.000000 6.072812 10.447753 4.522254 6.343417 6.140267 6.833442 5.660705 5.922320 4.162382 5.637474 3.513219 6.539934 6.811389 2.176720 6.913899 7.906654 1.093944 8.033333 8.912740 5.385286 8.948459 6.522484 3.862662 5.953222 6.157464 4.325022 3.773380 6.605322 7.583489 2.516001 2.473354 8.123762 1.763571 1.768731 0.000000 2.787837 2.861673 5.049253 5.848368 6.579546 7.706242 8.395659 4.750279 6.084011 6.242855 7.418279 5.254456 3.420305 7.694697 2.153532 3.857719 7.833705 1.081360 3.402952 7.086686 2.153725 8.656116 5.956080 7.315636 5.855489 7.725359 8.191461 4.723092 5.501993 7.099465 8.714262 4.939247 6.949700 8.576092 8.335718 0.000000 5.627174 2.879314 5.662493 4.728681 6.833705 7.314242 8.949493 4.685587 6.043226 5.139272 7.467753 5.512654 3.419617 8.500039 3.862651 2.152914 8.901834 3.403834 1.081979 7.917567 2.154404 8.556415 6.153158 5.853046 4.427709 7.558372 7.886840 5.784252 5.167184 8.311064 9.436405 2.466018 8.183231 9.266426 9.793417 4.298894 0.000000 3.955181 8.843727 3.110051 4.408280 2.128760 3.236024 2.153620 3.546587 4.098859 5.000084 3.879376 2.825025 4.677306 3.542538 4.869990 5.939704 4.732979 6.205694 7.087126 1.077863 7.179581 3.156171 4.805378 5.550951 5.822054 3.534318 4.947418 2.607216 3.770764 2.588214 3.849424 6.183522 4.866789 5.649722 4.968187 6.624887 8.042772 0.000000 7.483748 11.127337 5.357165 4.881998 3.134623 2.099493 2.153738 5.215940 5.460790 5.535555 4.648070 4.485209 6.681903 5.135470 7.604662 7.347592 6.656926 8.925983 8.703364 3.140509 9.395836 1.078819 6.502248 5.307849 6.598083 3.576179 5.148742 5.166135 4.694368 5.017254 4.808570 6.942072 7.194001 7.026033 7.153457 9.684261 9.317981 4.169409 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4317152 0.1382335 0.1316030 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= 616 616 616 616 616 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 2165.2190526169 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 -0.0485059738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2167.8630573743 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 -0.0489774868 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2168.1209172610 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 -0.0491387460 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2167.7491031075 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 -0.0491039165 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2168.3070985299 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 -0.0491236100 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2167.8753745992 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 -0.0490882688 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2167.8387246159 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 -0.0491571575 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2166.8017179730 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 -0.0490420381 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2167.2647872423 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 -0.0491140658 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2167.3029072033 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 -0.0491133677 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2167.3086999321 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 -0.0491152043 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.43D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.68D-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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.72971446976 -1816.94746320576 -0.217748735991 -1817.23532237391 -0.287859168156 -1817.24996912886 -0.014646754949 -1817.26015647087 -0.010187342013 -1817.26052315541 -0.000366684540 -1817.26056374225 -0.000040586839 -1817.26056648689 -0.000002744639 -1817.26056675035 -0.000000263453 -1817.26056677892 -0.000000028577 -1817.26056678178 -0.000000002854 -1817.26056678213 -0.000000000357 -1817.26056678216 -0.000000000030 -1817.26056678225 -0.000000000088 -1817.26056678219 0.000000000057 -1817.26056678 15 1.812073494735e+03 -8.657155437202e+03 2.837510705220e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. -1.15701573e+00 7.64057863e-01 8.95473919e-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 -0.006258068 -0.006115571 -0.013535199 0.015220056 -0.002692903 -0.000606241 -0.006086149 -0.007559593 -0.011880662 -0.001758996 0.012904636 0.007942155 0.010085972 -0.005298346 -0.005844085 0.003629716 0.013130955 0.013413321 -0.014516953 -0.002706443 -0.003646780 0.011179660 0.007656839 -0.007470727 -0.004106512 -0.008003480 0.010594519 -0.001528349 -0.007867006 0.011185424 -0.003784281 0.001955260 0.002196309 0.006463457 0.003403334 -0.004774332 0.001043087 0.000306517 0.000905480 -0.002038068 0.000692960 -0.001845776 0.003952791 0.002503110 0.004708504 -0.000581579 0.002985190 0.004362546 0.000630191 -0.003853247 -0.001192516 0.002466760 -0.002859759 -0.003586370 0.001618895 0.002215542 0.004205336 0.004944371 -0.010650921 -0.012895041 -0.007793000 0.001240832 -0.000008823 -0.015249890 0.008227565 0.007369184 0.000575184 0.000740543 -0.001057250 -0.000664971 0.000854081 -0.000795348 0.001657497 0.000742182 -0.001434990 0.001405175 0.001557042 -0.000827093 0.000300520 -0.001034077 0.001308150 -0.000624028 -0.001835707 0.000363442 0.000182856 -0.000537563 0.002192554 0.001165094 0.001194849 -0.001115700 -0.001903789 0.000167724 0.000234108 -0.002032090 -0.000214332 0.000106873 0.002178498 0.000320972 -0.000125348 -0.000541842 -0.000679363 0.002337727 -0.001269508 -0.001057055 -0.001820239 0.000272949 -0.000133053 -0.000360729 0.001174151 0.000203762 0.000453176 0.000918183 -0.000169098 0.000594486 -0.000326991 0.000263621 0.000349955 0.015249890 0.005374758 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26579039627 -1817.26579388379 -0.000003487528 -1817.26579388721 -0.000000003418 -1817.26579392673 -0.000000039519 -1817.26579392743 -0.000000000702 -1817.26579392791 -0.000000000477 -1817.26579392819 -0.000000000276 -1817.26579392806 0.000000000125 -1817.26579393 8 1.811333029546e+03 -8.610629997783e+03 2.814765277646e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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) PT135007.500S Fri Sep 17 08:45:16 2021 -1.06831936e+00 8.68548527e-01 9.74938380e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2657939 6.906E-9 1.281E-5 -11.8141909,0.398116,11.4160749,8.2579464,-4.0156941,-3.2198401 C01 [X(C15H17Cl2N3O2)] 1.0404014 -0.8144181 1.0490357 -0.000002895 -0.000004357 -0.000014496 0.000018361 -0.000000008 0.000005963 -0.000013705 -0.000043367 -0.000004999 0.000005315 -0.000002261 -0.000016747 -0.000019511 -0.000003997 0.000008679 -0.000011164 -0.000021009 0.000017643 0.000011480 -0.000015861 0.000022991 0.000032807 0.000059360 0.000018616 0.000003222 0.000002723 -0.000014589 -0.000002615 -0.000021166 0.000010956 -0.000006870 -0.000001956 0.000004564 0.000006135 -0.000004022 0.000006721 -0.000036421 0.000004794 -0.000003212 -0.000000660 0.000000634 -0.000007526 0.000011606 0.000014182 0.000023135 0.000001051 -0.000007663 0.000007215 0.000001573 -0.000003936 -0.000011765 0.000007317 -0.000007966 -0.000018424 0.000009806 -0.000001155 0.000005383 0.000005630 0.000034872 -0.000001099 -0.000023430 0.000008339 0.000014765 0.000015364 0.000023608 -0.000024478 -0.000001473 -0.000006142 -0.000004201 -0.000005485 -0.000007108 -0.000001976 -0.000004977 -0.000004282 -0.000001694 -0.000001368 -0.000003479 0.000002827 -0.000002533 -0.000003808 -0.000010289 0.000003326 0.000005141 0.000005062 0.000000421 0.000004388 0.000004539 -0.000000049 0.000000237 -0.000004447 0.000001199 -0.000001170 -0.000008838 -0.000001983 -0.000002054 0.000006955 0.000001307 0.000001848 -0.000011643 -0.000000021 -0.000002181 -0.000012223 0.000000100 0.000001296 -0.000012881 0.000002010 0.000009146 0.000004144 -0.000002607 -0.000005988 0.000007926 0.000001323 0.000005198 -0.000000581 -0.000001586 -0.000000834 0.000008023 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-DEPAZ01 PAULAPLA Optimization propiconazole_RS CONF209 water 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_RS CONF209 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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_RS/water/CONF209/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 1.7672 1.7618 1.4208 1.4575 1.4126 1.4392 1.3628 1.4509 1.344 1.3211 1.3265 1.3628 1.5396 1.541 1.5295 1.5232 1.0909 1.0886 1.0939 1.5338 1.095 1.0968 1.0873 1.0887 1.4012 1.3982 1.5315 1.0944 1.095 1.3928 1.3903 1.0815 1.0938 1.0952 1.0939 1.3885 1.0814 1.3883 1.082 1.0779 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 109.6367 106.4618 122.622 109.4952 127.7352 102.5662 102.6005 106.0508 111.0564 110.8357 107.8453 111.3792 109.5963 102.7303 110.1676 107.2456 114.0398 110.8861 111.2443 103.0757 107.8296 110.0846 113.5906 111.8959 110.0534 114.3815 108.2897 107.2152 110.0659 109.4993 107.108 112.9223 107.7916 108.7841 109.9198 108.5954 108.747 123.9741 118.9395 117.0725 113.9448 109.2398 108.1763 109.7207 109.2264 106.2376 122.2772 115.7204 121.9988 122.3403 118.6229 119.036 111.8205 111.0078 110.9108 107.6925 107.433 107.7917 118.6302 120.4932 120.8766 118.4895 120.5956 120.9149 110.4319 122.6603 126.8949 118.9015 119.6406 121.4575 114.8968 121.7217 123.3775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -14.0221 -130.9237 106.9995 -7.3973 114.4658 -124.3227 31.2666 150.304 -89.4038 -35.2475 -155.664 84.2617 -176.4714 -0.5743 87.7813 -150.6045 -32.8511 -87.3264 34.2878 152.0412 0.9928 179.7708 176.6227 -4.5993 -0.0141 -179.3084 -0.9257 -179.6393 0.5844 179.8655 52.0709 -68.334 172.8109 -63.7265 175.8685 57.0135 174.8658 54.4609 -64.3942 50.3624 -131.0389 168.1817 -13.2196 -72.5633 106.0354 25.4683 141.8552 -92.7808 -93.7276 22.6592 148.0232 139.7688 -103.8443 21.5197 59.8748 -63.2551 -178.5177 174.7651 51.6353 -63.6273 -58.9184 177.9517 62.6892 64.8166 -58.2793 -173.5128 -173.0178 63.8864 -51.3472 -55.5283 -178.6242 66.1423 0.4591 179.7437 -178.1637 1.1209 -179.8506 0.4899 -1.1557 179.1848 -63.8051 56.4883 176.2978 59.0284 179.3219 -60.8686 175.1071 -64.5995 55.21 178.9675 -0.9413 -0.3612 179.73 0.4248 -179.5469 -179.9171 0.1113 179.8191 -0.4263 -0.2724 179.4821 -179.8505 0.3967 0.121 -179.6318 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00183 0.00322 0.00352 0.00486 0.00666 0.00842 0.00855 0.01056 0.01267 0.01549 0.01720 0.01791 0.02091 0.02424 0.02461 0.02517 0.02717 0.02985 0.03452 0.03629 0.03675 0.03736 0.03769 0.03857 0.04063 0.04285 0.04458 0.04498 0.04560 0.05087 0.05392 0.05630 0.05976 0.06443 0.06928 0.07127 0.07310 0.07388 0.08579 0.09263 0.09763 0.10399 0.10577 0.10831 0.11147 0.11332 0.11697 0.11878 0.11944 0.11978 0.12220 0.12357 0.13585 0.14217 0.15049 0.15374 0.15669 0.16494 0.18236 0.18593 0.19373 0.20181 0.20553 0.20983 0.21965 0.22218 0.22689 0.23534 0.23875 0.24871 0.25019 0.25274 0.25434 0.26161 0.27607 0.28598 0.29140 0.30338 0.31068 0.32090 0.32391 0.32546 0.32773 0.32920 0.33103 0.33418 0.33544 0.33948 0.34044 0.34125 0.34716 0.34893 0.35173 0.35959 0.36318 0.36412 0.36550 0.37069 0.37268 0.37526 0.38162 0.39909 0.41974 0.42934 0.45014 0.46437 0.48650 0.49911 0.51002 0.52610 0.55116 Angle between quadratic step and forces= 71.86 degrees. 1 2 0.00025061 0.00000006 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.33951 3.32928 2.68491 2.75423 2.66939 2.71965 2.57529 2.74177 2.53977 2.49650 2.50670 2.57524 2.90949 2.91198 2.89033 2.87850 2.06157 2.05721 2.06709 2.89853 2.06931 2.07260 2.05463 2.05735 2.64783 2.64214 2.89410 2.06807 2.06924 2.63199 2.62736 2.04382 2.06706 2.06967 2.06726 2.62397 2.04347 2.62347 2.04464 2.03687 2.03867 1.91352 1.85811 2.14016 1.91105 2.22940 1.79012 1.79072 1.85094 1.93830 1.93445 1.88226 1.94393 1.91282 1.79298 1.92279 1.87179 1.99037 1.93533 1.94158 1.79901 1.88198 1.92134 1.98253 1.95295 1.92079 1.99633 1.89001 1.87126 1.92101 1.91112 1.86939 1.97087 1.88132 1.89864 1.91846 1.89535 1.89799 2.16376 2.07589 2.04330 1.98871 1.90659 1.88803 1.91499 1.90636 1.85420 2.13414 2.01970 2.12928 2.13524 2.07036 2.07757 1.95164 1.93745 1.93576 1.87959 1.87506 1.88132 2.07049 2.10300 2.10969 2.06803 2.10479 2.11036 1.92740 2.14083 2.21473 2.07522 2.08812 2.11983 2.00533 2.12444 2.15334 -0.24473 -2.28505 1.86749 -0.12911 1.99781 -2.16984 0.54570 2.62330 -1.56039 -0.61518 -2.71685 1.47064 -3.08001 -0.01002 1.53207 -2.62854 -0.57336 -1.52413 0.59844 2.65362 0.01733 3.13759 3.08265 -0.08027 -0.00025 -3.12952 -0.01616 -3.13530 0.01020 3.13925 0.90881 -1.19265 3.01612 -1.11224 3.06948 0.99507 3.05198 0.95052 -1.12389 0.87899 -2.28706 2.93532 -0.23073 -1.26647 1.85067 0.44451 2.47584 -1.61933 -1.63586 0.39548 2.58349 2.43943 -1.81243 0.37559 1.04501 -1.10401 -3.11572 3.05023 0.90121 -1.11051 -1.02832 3.10584 1.09413 1.13126 -1.01717 -3.02837 -3.01973 1.11503 -0.89618 -0.96915 -3.11758 1.15440 0.00801 3.13712 -3.10954 0.01956 -3.13899 0.00855 -0.02017 3.12737 -1.11361 0.98591 3.07698 1.03024 3.12976 -1.06236 3.05620 -1.12747 0.96360 3.12357 -0.01643 -0.00630 3.13688 0.00741 -3.13368 -3.14015 0.00194 3.13844 -0.00744 -0.00475 3.13255 -3.13898 0.00692 0.00211 -3.13517 0.00002 0.00002 0.00005 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 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0.00006 -0.00002 0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00006 -0.00010 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00002 0.00007 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00008 0.00004 0.00005 0.00002 0.00004 0.00009 0.00000 -0.00004 -0.00003 -0.00005 -0.00001 -0.00004 -0.00002 -0.00001 0.00004 0.00003 -0.00001 0.00004 -0.00001 0.00003 -0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00003 0.00007 -0.00003 -0.00005 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00006 0.00005 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00005 0.00004 0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00000 0.00019 0.00015 0.00019 -0.00014 -0.00012 -0.00013 -0.00016 -0.00016 -0.00008 0.00005 0.00009 0.00008 -0.00034 -0.00004 -0.00032 -0.00034 -0.00038 -0.00068 -0.00070 -0.00074 -0.00011 0.00005 0.00022 0.00037 0.00018 -0.00007 0.00020 0.00004 -0.00024 0.00001 0.00026 0.00027 0.00029 0.00026 0.00027 0.00030 0.00016 0.00017 0.00020 0.00003 0.00003 -0.00001 -0.00001 0.00008 0.00009 0.00003 -0.00002 0.00004 -0.00008 -0.00014 -0.00007 0.00005 -0.00001 0.00005 -0.00005 -0.00012 -0.00010 0.00003 -0.00003 -0.00002 -0.00008 -0.00015 -0.00013 -0.00032 -0.00031 -0.00032 -0.00026 -0.00024 -0.00025 -0.00028 -0.00027 -0.00028 -0.00016 -0.00010 -0.00016 -0.00010 0.00006 -0.00000 0.00006 0.00000 -0.00031 -0.00031 -0.00031 -0.00030 -0.00030 -0.00030 -0.00031 -0.00031 -0.00031 0.00012 0.00013 0.00006 0.00006 0.00001 0.00003 0.00007 0.00009 0.00001 0.00002 0.00001 0.00001 -0.00005 -0.00005 -0.00006 -0.00007 0.00010 0.00010 0.00024 -0.00005 -0.00009 0.00006 -0.00002 0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00006 -0.00010 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00002 0.00007 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00008 0.00004 0.00005 0.00002 0.00004 0.00009 0.00000 -0.00004 -0.00003 -0.00005 -0.00001 -0.00004 -0.00002 -0.00001 0.00004 0.00003 -0.00001 0.00004 -0.00001 0.00003 -0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00003 0.00007 -0.00003 -0.00005 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00006 0.00005 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00005 0.00004 0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00000 0.00019 0.00015 0.00019 -0.00014 -0.00012 -0.00013 -0.00016 -0.00016 -0.00008 0.00005 0.00009 0.00008 -0.00034 -0.00004 -0.00032 -0.00034 -0.00038 -0.00068 -0.00070 -0.00074 -0.00011 0.00005 0.00022 0.00037 0.00018 -0.00007 0.00020 0.00004 -0.00024 0.00001 0.00026 0.00027 0.00029 0.00026 0.00027 0.00030 0.00016 0.00017 0.00020 0.00003 0.00003 -0.00001 -0.00001 0.00008 0.00009 0.00003 -0.00002 0.00004 -0.00008 -0.00014 -0.00007 0.00005 -0.00001 0.00005 -0.00005 -0.00012 -0.00010 0.00003 -0.00003 -0.00002 -0.00008 -0.00015 -0.00013 -0.00032 -0.00031 -0.00032 -0.00026 -0.00024 -0.00025 -0.00028 -0.00027 -0.00028 -0.00016 -0.00010 -0.00016 -0.00010 0.00006 -0.00000 0.00006 0.00000 -0.00031 -0.00031 -0.00031 -0.00030 -0.00030 -0.00030 -0.00031 -0.00031 -0.00031 0.00012 0.00013 0.00006 0.00006 0.00001 0.00003 0.00007 0.00009 0.00001 0.00002 0.00001 0.00001 -0.00005 -0.00005 -0.00006 -0.00007 3.33961 3.32938 2.68515 2.75418 2.66930 2.71970 2.57527 2.74178 2.53973 2.49648 2.50668 2.57522 2.90943 2.91188 2.89032 2.87854 2.06158 2.05721 2.06708 2.89854 2.06931 2.07259 2.05463 2.05736 2.64784 2.64217 2.89412 2.06807 2.06924 2.63200 2.62737 2.04383 2.06706 2.06967 2.06726 2.62399 2.04346 2.62345 2.04464 2.03687 2.03868 1.91350 1.85818 2.14018 1.91106 2.22939 1.79011 1.79071 1.85092 1.93829 1.93437 1.88230 1.94398 1.91284 1.79302 1.92288 1.87179 1.99033 1.93530 1.94153 1.79900 1.88195 1.92132 1.98252 1.95299 1.92083 1.99633 1.89005 1.87125 1.92104 1.91110 1.86937 1.97088 1.88131 1.89864 1.91845 1.89538 1.89796 2.16383 2.07586 2.04325 1.98870 1.90661 1.88804 1.91497 1.90636 1.85420 2.13415 2.01964 2.12933 2.13526 2.07035 2.07756 1.95162 1.93745 1.93576 1.87960 1.87507 1.88132 2.07044 2.10304 2.10971 2.06802 2.10479 2.11038 1.92741 2.14084 2.21472 2.07521 2.08810 2.11987 2.00533 2.12444 2.15335 -0.24454 -2.28490 1.86768 -0.12925 1.99768 -2.16997 0.54555 2.62314 -1.56047 -0.61513 -2.71676 1.47072 -3.08035 -0.01006 1.53175 -2.62888 -0.57374 -1.52481 0.59774 2.65288 0.01722 3.13764 3.08287 -0.07990 -0.00007 -3.12959 -0.01596 -3.13526 0.00996 3.13926 0.90907 -1.19239 3.01641 -1.11197 3.06976 0.99537 3.05215 0.95070 -1.12369 0.87902 -2.28703 2.93531 -0.23074 -1.26638 1.85075 0.44454 2.47582 -1.61929 -1.63594 0.39534 2.58342 2.43947 -1.81243 0.37564 1.04496 -1.10413 -3.11582 3.05026 0.90117 -1.11052 -1.02840 3.10570 1.09400 1.13094 -1.01747 -3.02869 -3.01999 1.11478 -0.89643 -0.96943 -3.11785 1.15413 0.00785 3.13702 -3.10971 0.01946 -3.13893 0.00855 -0.02011 3.12737 -1.11392 0.98560 3.07667 1.02994 3.12945 -1.06266 3.05588 -1.12779 0.96328 3.12370 -0.01630 -0.00624 3.13695 0.00742 -3.13366 -3.14007 0.00203 3.13845 -0.00742 -0.00474 3.13257 -3.13903 0.00687 0.00205 -3.13523 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000006 0.001412 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.204073e-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 1.7672 1.7618 1.4208 1.4575 1.4126 1.4392 1.3628 1.4509 1.344 1.3211 1.3265 1.3628 1.5396 1.541 1.5295 1.5232 1.0909 1.0886 1.0939 1.5338 1.095 1.0968 1.0873 1.0887 1.4012 1.3982 1.5315 1.0944 1.095 1.3928 1.3903 1.0815 1.0938 1.0952 1.0939 1.3885 1.0814 1.3883 1.082 1.0779 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 109.6367 106.4618 122.622 109.4952 127.7352 102.5662 102.6005 106.0508 111.0564 110.8357 107.8453 111.3792 109.5963 102.7303 110.1676 107.2456 114.0398 110.8861 111.2443 103.0757 107.8296 110.0846 113.5906 111.8959 110.0534 114.3815 108.2897 107.2152 110.0659 109.4993 107.108 112.9223 107.7916 108.7841 109.9198 108.5954 108.747 123.9741 118.9395 117.0725 113.9448 109.2398 108.1763 109.7207 109.2264 106.2376 122.2772 115.7204 121.9988 122.3403 118.6229 119.036 111.8205 111.0078 110.9108 107.6925 107.433 107.7917 118.6302 120.4932 120.8766 118.4895 120.5956 120.9149 110.4319 122.6603 126.8949 118.9015 119.6406 121.4575 114.8968 121.7217 123.3775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 -14.0221 -130.9237 106.9995 -7.3973 114.4658 -124.3227 31.2666 150.304 -89.4038 -35.2475 -155.664 84.2617 -176.4714 -0.5743 87.7813 -150.6045 -32.8511 -87.3264 34.2878 152.0412 0.9928 179.7708 176.6227 -4.5993 -0.0141 -179.3084 -0.9257 -179.6393 0.5844 179.8655 52.0709 -68.334 172.8109 -63.7265 175.8685 57.0135 174.8658 54.4609 -64.3942 50.3624 -131.0389 168.1817 -13.2196 -72.5633 106.0354 25.4683 141.8552 -92.7808 -93.7276 22.6592 148.0232 139.7688 -103.8443 21.5197 59.8748 -63.2551 -178.5177 174.7651 51.6353 -63.6273 -58.9184 177.9517 62.6892 64.8166 -58.2793 -173.5128 -173.0178 63.8864 -51.3472 -55.5283 -178.6242 66.1423 0.4591 179.7437 -178.1637 1.1209 -179.8506 0.4899 -1.1557 179.1848 -63.8051 56.4883 176.2978 59.0284 179.3219 -60.8686 175.1071 -64.5995 55.21 178.9675 -0.9413 -0.3612 179.73 0.4248 -179.5469 -179.9171 0.1113 179.8191 -0.4263 -0.2724 179.4821 -179.8505 0.3967 0.121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2167.3086999321 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 -0.0491152043 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.383899 0.000000 3.047785 6.767280 0.000000 4.598342 6.709854 2.263594 0.000000 4.430861 8.217552 2.864404 2.905585 0.000000 5.730105 9.054165 3.803566 3.131609 1.362784 0.000000 5.893496 10.278495 4.173635 4.626623 2.193304 2.262344 0.000000 3.213295 6.102394 1.420795 1.412579 2.493111 3.310542 4.392068 0.000000 4.370905 7.465847 1.457478 2.325204 3.686100 4.228202 4.629196 2.352592 0.000000 5.036089 7.065192 2.333680 1.439175 3.915697 4.135938 5.223965 2.284465 1.529494 0.000000 5.359561 8.951166 2.444447 3.206658 3.697709 3.995371 3.876787 3.387050 1.523238 2.560816 0.000000 3.451319 6.784029 2.441519 2.387220 1.450881 2.468616 3.601728 1.539635 3.550060 3.580674 4.133191 0.000000 2.780441 4.562517 2.439399 2.440679 3.824912 4.683189 5.826618 1.540953 3.340598 3.097948 4.662154 2.517230 0.000000 5.336480 9.605261 2.995789 4.458784 4.197290 4.731922 3.847672 4.233412 2.569415 3.938915 1.533838 4.755604 5.429183 0.000000 1.767194 4.012136 3.024874 3.759228 4.554149 5.635786 6.430109 2.598258 4.135376 4.266486 5.435439 3.242135 1.401170 5.879907 0.000000 4.048244 4.015320 3.578819 2.749541 4.758307 5.338775 6.833862 2.532678 4.104049 3.352397 5.475242 3.472112 1.398163 6.468873 2.387748 0.000000 5.684866 9.755506 3.735148 5.400643 5.558523 6.189779 5.337774 5.110782 3.159617 4.595859 2.569997 5.882442 6.022615 1.531493 6.279665 7.028148 0.000000 2.683127 2.719661 4.352795 4.872632 5.876570 6.911129 7.801366 3.879291 5.325518 5.310024 6.709342 4.502671 2.443639 7.166065 1.392788 2.776372 7.416971 0.000000 4.545426 2.729547 4.759288 4.131600 6.037519 6.666506 8.140780 3.834661 5.299845 4.596005 6.740706 4.672969 2.442885 7.662191 2.780681 1.390339 8.068153 2.422269 0.000000 4.583558 9.051467 3.168128 3.918505 1.343986 2.210422 1.326487 3.354785 3.963262 4.622831 3.615333 2.509614 4.682265 3.617617 5.163252 5.796267 5.005149 6.526637 7.044103 0.000000 3.985129 1.761780 5.049570 4.998834 6.492799 7.336796 8.545668 4.340683 5.797829 5.423506 7.257440 5.074684 2.800773 7.945586 2.391911 2.387835 8.219826 1.388546 1.388283 7.336926 0.000000 6.413895 10.209767 4.414299 4.161563 2.094245 1.321090 1.362756 4.288819 4.705919 4.897662 4.045880 3.495396 5.749587 4.489173 6.596267 6.524996 6.017370 7.930946 7.869571 2.098897 8.473375 0.000000 4.453987 7.331896 2.063289 3.197093 4.675494 5.305577 5.555516 3.090101 1.090935 2.172377 2.171324 4.406752 3.690448 2.833756 4.250937 4.406080 2.850773 5.288195 5.414598 4.847454 5.776079 5.747850 0.000000 6.078625 7.993349 3.236448 2.053233 4.334585 4.226668 5.364833 3.191945 2.203899 1.088630 2.656093 4.271660 4.112722 4.173810 5.333904 4.215453 4.891095 6.363564 5.444998 5.020149 6.388413 4.864777 2.839466 0.000000 5.123051 6.363816 2.879663 2.085419 4.794826 5.098001 6.252754 2.742072 2.187170 1.093859 3.450180 4.195776 2.993559 4.718568 4.094218 2.935429 5.107954 4.907164 3.976535 5.548638 4.836222 5.945047 2.357146 1.788376 0.000000 5.604947 9.210579 2.699337 2.947170 2.982390 3.025080 3.058638 3.278944 2.136880 2.725660 1.095033 3.690470 4.736215 2.168939 5.636983 5.511987 3.504505 6.962976 6.859266 2.992281 7.470970 3.016585 3.057015 2.664484 3.778621 0.000000 6.311025 9.521401 3.370308 3.755374 4.646646 4.731947 4.709264 4.215791 2.124162 2.802500 1.096774 5.079358 5.400179 2.163017 6.248986 6.029900 2.783500 7.448756 7.261783 4.622303 7.874326 4.732038 2.487084 2.545495 3.576172 1.763127 0.000000 2.738388 6.587697 2.767893 3.329289 2.061849 3.286175 3.930049 2.166401 4.113969 4.391788 4.729414 1.087264 2.705004 5.063843 2.929847 3.843671 6.080550 4.150090 4.847785 2.678164 4.952693 4.124515 4.819499 5.189104 4.904468 4.412170 5.752040 0.000000 4.160557 6.652149 3.359256 2.596710 2.075473 2.612272 4.234214 2.150530 4.317162 3.988071 4.949312 1.088703 2.766737 5.731642 3.617384 3.331170 6.880999 4.682243 4.461460 3.318545 5.015515 3.832412 5.190955 4.581862 4.508556 4.407274 5.800785 1.768694 0.000000 4.556214 9.214295 2.652919 4.418018 3.642766 4.424230 3.363801 3.881704 2.802127 4.200909 2.157913 4.171844 5.042624 1.094376 5.330583 6.229735 2.161997 6.646026 7.395658 2.896821 7.553274 4.218081 3.155494 4.631487 4.975348 2.518659 3.063086 4.291831 5.215876 0.000000 6.265677 10.638774 3.935472 5.150412 4.547225 4.870685 3.656917 5.050537 3.485197 4.696503 2.144648 5.371142 6.358179 1.094995 6.862780 7.376490 2.156141 8.180515 8.620586 3.802949 8.955644 4.338834 3.841456 4.734344 5.565792 2.423032 2.511079 5.716688 6.304153 1.751238 0.000000 4.915585 4.865313 3.824622 2.334684 4.712386 5.019542 6.738242 2.691692 4.071592 2.973396 5.324925 3.611271 2.138548 6.510726 3.368884 1.081544 7.173907 3.857903 2.135992 5.856749 3.366603 6.234350 4.506658 3.623545 2.607158 5.249583 5.757706 4.243289 3.324764 6.400059 7.334435 0.000000 5.004191 8.851926 3.360716 5.179091 5.640129 6.416229 5.807289 4.752700 2.902624 4.342953 2.880309 5.689802 5.420292 2.187992 5.544217 6.413491 1.093841 6.579128 7.335808 5.236779 7.388182 6.450487 2.302853 4.832399 4.659241 3.891924 3.188333 5.810074 6.680632 2.517868 3.078340 6.674247 0.000000 6.596505 10.288912 4.409767 5.756942 6.240833 6.700200 5.979117 5.705891 3.505639 4.749992 2.813047 6.592318 6.621106 2.178901 7.004477 7.479378 1.095222 8.099868 8.518328 5.784040 8.777912 6.509104 3.114589 4.847776 5.208164 3.782765 2.579514 6.915006 7.527341 3.077790 2.535224 7.512700 1.767530 0.000000 6.072812 10.447753 4.522254 6.343417 6.140267 6.833442 5.660705 5.922320 4.162382 5.637474 3.513219 6.539934 6.811389 2.176720 6.913899 7.906654 1.093944 8.033333 8.912740 5.385286 8.948459 6.522484 3.862662 5.953222 6.157464 4.325022 3.773380 6.605322 7.583489 2.516001 2.473354 8.123762 1.763571 1.768731 0.000000 2.787837 2.861673 5.049253 5.848368 6.579546 7.706242 8.395659 4.750279 6.084011 6.242855 7.418279 5.254456 3.420305 7.694697 2.153532 3.857719 7.833705 1.081360 3.402952 7.086686 2.153725 8.656116 5.956080 7.315636 5.855489 7.725359 8.191461 4.723092 5.501993 7.099465 8.714262 4.939247 6.949700 8.576092 8.335718 0.000000 5.627174 2.879314 5.662493 4.728681 6.833705 7.314242 8.949493 4.685587 6.043226 5.139272 7.467753 5.512654 3.419617 8.500039 3.862651 2.152914 8.901834 3.403834 1.081979 7.917567 2.154404 8.556415 6.153158 5.853046 4.427709 7.558372 7.886840 5.784252 5.167184 8.311064 9.436405 2.466018 8.183231 9.266426 9.793417 4.298894 0.000000 3.955181 8.843727 3.110051 4.408280 2.128760 3.236024 2.153620 3.546587 4.098859 5.000084 3.879376 2.825025 4.677306 3.542538 4.869990 5.939704 4.732979 6.205694 7.087126 1.077863 7.179581 3.156171 4.805378 5.550951 5.822054 3.534318 4.947418 2.607216 3.770764 2.588214 3.849424 6.183522 4.866789 5.649722 4.968187 6.624887 8.042772 0.000000 7.483748 11.127337 5.357165 4.881998 3.134623 2.099493 2.153738 5.215940 5.460790 5.535555 4.648070 4.485209 6.681903 5.135470 7.604662 7.347592 6.656926 8.925983 8.703364 3.140509 9.395836 1.078819 6.502248 5.307849 6.598083 3.576179 5.148742 5.166135 4.694368 5.017254 4.808570 6.942072 7.194001 7.026033 7.153457 9.684261 9.317981 4.169409 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4317152 0.1382335 0.1316030 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= 2.43D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.68D-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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26579392819 -1817.26579393 1 1.811333028437e+03 -8.610629999335e+03 2.814765280307e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12057 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 2.56D+02 6.25D+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= 4.37D+01 9.51D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.15D-01 4.57D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.54D-03 2.42D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 5.03D-06 2.66D-04. 104 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.26D-08 1.17D-05. 46 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 1.91D-11 3.59D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.16D-14 8.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 738 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.936 -3.342 249.343 -10.382 -33.772 312.383 389.399 -2.782 260.543 -11.876 -43.062 339.257 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT99249.800S Fri Sep 17 10:46:10 2021 -1.06831854e+00 8.68548194e-01 9.74938233e-01 3.81936179e+02 -3.34208798e+00 2.49342647e+02 -1.03823378e+01 -3.37715904e+01 3.12382512e+02 -4.3646 -3.7465 -0.0004 0.0014 0.0015 7.4263 29.6596 38.6308 47.7006 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 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-0.000000048 0.000000238 -0.000004448 0.000001200 -0.000001170 -0.000008837 -0.000001985 -0.000002052 0.000006962 0.000001306 0.000001848 -0.000011643 -0.000000021 -0.000002181 -0.000012223 0.000000101 0.000001297 -0.000012881 0.000002007 0.000009151 0.000004150 -0.000002602 -0.000005984 0.000007937 0.000001326 0.000005198 -0.000000581 -0.000001576 -0.000000841 0.000008017 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 17-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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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_RS/water/CONF20 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RS CONF209 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 2167.3086999321 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 -0.0491152043 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383899 0.000000 3.047785 6.767280 0.000000 4.598342 6.709854 2.263594 0.000000 4.430861 8.217552 2.864404 2.905585 0.000000 5.730105 9.054165 3.803566 3.131609 1.362784 0.000000 5.893496 10.278495 4.173635 4.626623 2.193304 2.262344 0.000000 3.213295 6.102394 1.420795 1.412579 2.493111 3.310542 4.392068 0.000000 4.370905 7.465847 1.457478 2.325204 3.686100 4.228202 4.629196 2.352592 0.000000 5.036089 7.065192 2.333680 1.439175 3.915697 4.135938 5.223965 2.284465 1.529494 0.000000 5.359561 8.951166 2.444447 3.206658 3.697709 3.995371 3.876787 3.387050 1.523238 2.560816 0.000000 3.451319 6.784029 2.441519 2.387220 1.450881 2.468616 3.601728 1.539635 3.550060 3.580674 4.133191 0.000000 2.780441 4.562517 2.439399 2.440679 3.824912 4.683189 5.826618 1.540953 3.340598 3.097948 4.662154 2.517230 0.000000 5.336480 9.605261 2.995789 4.458784 4.197290 4.731922 3.847672 4.233412 2.569415 3.938915 1.533838 4.755604 5.429183 0.000000 1.767194 4.012136 3.024874 3.759228 4.554149 5.635786 6.430109 2.598258 4.135376 4.266486 5.435439 3.242135 1.401170 5.879907 0.000000 4.048244 4.015320 3.578819 2.749541 4.758307 5.338775 6.833862 2.532678 4.104049 3.352397 5.475242 3.472112 1.398163 6.468873 2.387748 0.000000 5.684866 9.755506 3.735148 5.400643 5.558523 6.189779 5.337774 5.110782 3.159617 4.595859 2.569997 5.882442 6.022615 1.531493 6.279665 7.028148 0.000000 2.683127 2.719661 4.352795 4.872632 5.876570 6.911129 7.801366 3.879291 5.325518 5.310024 6.709342 4.502671 2.443639 7.166065 1.392788 2.776372 7.416971 0.000000 4.545426 2.729547 4.759288 4.131600 6.037519 6.666506 8.140780 3.834661 5.299845 4.596005 6.740706 4.672969 2.442885 7.662191 2.780681 1.390339 8.068153 2.422269 0.000000 4.583558 9.051467 3.168128 3.918505 1.343986 2.210422 1.326487 3.354785 3.963262 4.622831 3.615333 2.509614 4.682265 3.617617 5.163252 5.796267 5.005149 6.526637 7.044103 0.000000 3.985129 1.761780 5.049570 4.998834 6.492799 7.336796 8.545668 4.340683 5.797829 5.423506 7.257440 5.074684 2.800773 7.945586 2.391911 2.387835 8.219826 1.388546 1.388283 7.336926 0.000000 6.413895 10.209767 4.414299 4.161563 2.094245 1.321090 1.362756 4.288819 4.705919 4.897662 4.045880 3.495396 5.749587 4.489173 6.596267 6.524996 6.017370 7.930946 7.869571 2.098897 8.473375 0.000000 4.453987 7.331896 2.063289 3.197093 4.675494 5.305577 5.555516 3.090101 1.090935 2.172377 2.171324 4.406752 3.690448 2.833756 4.250937 4.406080 2.850773 5.288195 5.414598 4.847454 5.776079 5.747850 0.000000 6.078625 7.993349 3.236448 2.053233 4.334585 4.226668 5.364833 3.191945 2.203899 1.088630 2.656093 4.271660 4.112722 4.173810 5.333904 4.215453 4.891095 6.363564 5.444998 5.020149 6.388413 4.864777 2.839466 0.000000 5.123051 6.363816 2.879663 2.085419 4.794826 5.098001 6.252754 2.742072 2.187170 1.093859 3.450180 4.195776 2.993559 4.718568 4.094218 2.935429 5.107954 4.907164 3.976535 5.548638 4.836222 5.945047 2.357146 1.788376 0.000000 5.604947 9.210579 2.699337 2.947170 2.982390 3.025080 3.058638 3.278944 2.136880 2.725660 1.095033 3.690470 4.736215 2.168939 5.636983 5.511987 3.504505 6.962976 6.859266 2.992281 7.470970 3.016585 3.057015 2.664484 3.778621 0.000000 6.311025 9.521401 3.370308 3.755374 4.646646 4.731947 4.709264 4.215791 2.124162 2.802500 1.096774 5.079358 5.400179 2.163017 6.248986 6.029900 2.783500 7.448756 7.261783 4.622303 7.874326 4.732038 2.487084 2.545495 3.576172 1.763127 0.000000 2.738388 6.587697 2.767893 3.329289 2.061849 3.286175 3.930049 2.166401 4.113969 4.391788 4.729414 1.087264 2.705004 5.063843 2.929847 3.843671 6.080550 4.150090 4.847785 2.678164 4.952693 4.124515 4.819499 5.189104 4.904468 4.412170 5.752040 0.000000 4.160557 6.652149 3.359256 2.596710 2.075473 2.612272 4.234214 2.150530 4.317162 3.988071 4.949312 1.088703 2.766737 5.731642 3.617384 3.331170 6.880999 4.682243 4.461460 3.318545 5.015515 3.832412 5.190955 4.581862 4.508556 4.407274 5.800785 1.768694 0.000000 4.556214 9.214295 2.652919 4.418018 3.642766 4.424230 3.363801 3.881704 2.802127 4.200909 2.157913 4.171844 5.042624 1.094376 5.330583 6.229735 2.161997 6.646026 7.395658 2.896821 7.553274 4.218081 3.155494 4.631487 4.975348 2.518659 3.063086 4.291831 5.215876 0.000000 6.265677 10.638774 3.935472 5.150412 4.547225 4.870685 3.656917 5.050537 3.485197 4.696503 2.144648 5.371142 6.358179 1.094995 6.862780 7.376490 2.156141 8.180515 8.620586 3.802949 8.955644 4.338834 3.841456 4.734344 5.565792 2.423032 2.511079 5.716688 6.304153 1.751238 0.000000 4.915585 4.865313 3.824622 2.334684 4.712386 5.019542 6.738242 2.691692 4.071592 2.973396 5.324925 3.611271 2.138548 6.510726 3.368884 1.081544 7.173907 3.857903 2.135992 5.856749 3.366603 6.234350 4.506658 3.623545 2.607158 5.249583 5.757706 4.243289 3.324764 6.400059 7.334435 0.000000 5.004191 8.851926 3.360716 5.179091 5.640129 6.416229 5.807289 4.752700 2.902624 4.342953 2.880309 5.689802 5.420292 2.187992 5.544217 6.413491 1.093841 6.579128 7.335808 5.236779 7.388182 6.450487 2.302853 4.832399 4.659241 3.891924 3.188333 5.810074 6.680632 2.517868 3.078340 6.674247 0.000000 6.596505 10.288912 4.409767 5.756942 6.240833 6.700200 5.979117 5.705891 3.505639 4.749992 2.813047 6.592318 6.621106 2.178901 7.004477 7.479378 1.095222 8.099868 8.518328 5.784040 8.777912 6.509104 3.114589 4.847776 5.208164 3.782765 2.579514 6.915006 7.527341 3.077790 2.535224 7.512700 1.767530 0.000000 6.072812 10.447753 4.522254 6.343417 6.140267 6.833442 5.660705 5.922320 4.162382 5.637474 3.513219 6.539934 6.811389 2.176720 6.913899 7.906654 1.093944 8.033333 8.912740 5.385286 8.948459 6.522484 3.862662 5.953222 6.157464 4.325022 3.773380 6.605322 7.583489 2.516001 2.473354 8.123762 1.763571 1.768731 0.000000 2.787837 2.861673 5.049253 5.848368 6.579546 7.706242 8.395659 4.750279 6.084011 6.242855 7.418279 5.254456 3.420305 7.694697 2.153532 3.857719 7.833705 1.081360 3.402952 7.086686 2.153725 8.656116 5.956080 7.315636 5.855489 7.725359 8.191461 4.723092 5.501993 7.099465 8.714262 4.939247 6.949700 8.576092 8.335718 0.000000 5.627174 2.879314 5.662493 4.728681 6.833705 7.314242 8.949493 4.685587 6.043226 5.139272 7.467753 5.512654 3.419617 8.500039 3.862651 2.152914 8.901834 3.403834 1.081979 7.917567 2.154404 8.556415 6.153158 5.853046 4.427709 7.558372 7.886840 5.784252 5.167184 8.311064 9.436405 2.466018 8.183231 9.266426 9.793417 4.298894 0.000000 3.955181 8.843727 3.110051 4.408280 2.128760 3.236024 2.153620 3.546587 4.098859 5.000084 3.879376 2.825025 4.677306 3.542538 4.869990 5.939704 4.732979 6.205694 7.087126 1.077863 7.179581 3.156171 4.805378 5.550951 5.822054 3.534318 4.947418 2.607216 3.770764 2.588214 3.849424 6.183522 4.866789 5.649722 4.968187 6.624887 8.042772 0.000000 7.483748 11.127337 5.357165 4.881998 3.134623 2.099493 2.153738 5.215940 5.460790 5.535555 4.648070 4.485209 6.681903 5.135470 7.604662 7.347592 6.656926 8.925983 8.703364 3.140509 9.395836 1.078819 6.502248 5.307849 6.598083 3.576179 5.148742 5.166135 4.694368 5.017254 4.808570 6.942072 7.194001 7.026033 7.153457 9.684261 9.317981 4.169409 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4317152 0.1382335 0.1316030 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= 2.43D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.68D-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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26579392817 -1817.26579393 1 1.811333029957e+03 -8.610629998863e+03 2.814765278316e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. PT1908.500S Fri Sep 17 10:48:56 2021 GINC-DEPAZ01 PAULAPLA 17-Sep-2021 0 Wavefunction propiconazole_RS CONF209 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2657939 RMSD=5.204e-09 Dipole=1.0404018,-0.8144183,1.0490357 Quadrupole=-11.8141939,0.3981168,11.4160771,8.2579498,-4.0156923,-3.2198406 PG=C01 [X(C15H17Cl2N3O2)] 0 0.9906283056 -0.9588888517 -2.2611781878 0 5.8011257481 -0.3791761833 0.0860370414 0 -0.9560740633 -0.7482161917 0.0744074721 0 -0.6083757428 0.825996999 1.6633745473 0 -2.0938882905 1.7803837037 -0.6441837226 0 -2.7462169017 2.6044432408 0.2233258783 0 -4.2195578308 1.5550722149 -1.1354558382 0 -0.2392531405 0.4462510817 0.3538244785 0 -1.5071901467 -1.2892237866 1.3104592771 0 -0.8814326419 -0.3921000801 2.3795475796 0 -3.0291693784 -1.2403125161 1.2725056878 0 -0.6577096746 1.5788322582 -0.6014926273 0 1.2798619749 0.2122626792 0.2439363713 0 -3.6598469348 -2.0373729443 0.123768115 0 1.9009146641 -0.3961817951 -0.8548654375 0 2.1088025712 0.6516315223 1.2805997233 0 -3.4244933938 -3.5480513928 0.2128140183 0 3.2799317335 -0.5825979395 -0.9133411184 0 3.4882546387 0.4801329816 1.253359323 0 -2.9886252367 1.1591614306 -1.4314750123 0 4.0564794275 -0.1426607026 0.1503731562 0 -4.0120670633 2.4316974922 -0.112919707 0 -1.1468478801 -2.314702772 1.4036495856 0 -1.5580226653 -0.1529471097 3.1981729866 0 0.048464755 -0.8133984127 2.7723899517 0 -3.337970832 -0.1912544703 1.2158026751 0 -3.3905256537 -1.6316424937 2.2312522588 0 -0.3236245408 1.3539729193 -1.6114272015 0 -0.1836808675 2.5024569516 -0.2736382432 0 -3.2777037372 -1.659665317 -0.829626638 0 -4.7368545619 -1.8397253427 0.1218409347 0 1.6569316801 1.1369484711 2.1350109502 0 -2.3631077944 -3.7996781307 0.1313715426 0 -3.7889208695 -3.946708439 1.1655873899 0 -3.9483873818 -4.0728995576 -0.5914148292 0 3.7333160558 -1.0591504495 -1.7716419334 0 4.102374492 0.8248208094 2.0747765626 0 -2.7009880171 0.4594158982 -2.1992058915 0 -4.8088032031 2.9610486831 0.3859279657 Gaussian 16 17-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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_RS/water/CONF20 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propiconazole_RS CONF209 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 2167.3086999321 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 -0.0491152043 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383899 0.000000 3.047785 6.767280 0.000000 4.598342 6.709854 2.263594 0.000000 4.430861 8.217552 2.864404 2.905585 0.000000 5.730105 9.054165 3.803566 3.131609 1.362784 0.000000 5.893496 10.278495 4.173635 4.626623 2.193304 2.262344 0.000000 3.213295 6.102394 1.420795 1.412579 2.493111 3.310542 4.392068 0.000000 4.370905 7.465847 1.457478 2.325204 3.686100 4.228202 4.629196 2.352592 0.000000 5.036089 7.065192 2.333680 1.439175 3.915697 4.135938 5.223965 2.284465 1.529494 0.000000 5.359561 8.951166 2.444447 3.206658 3.697709 3.995371 3.876787 3.387050 1.523238 2.560816 0.000000 3.451319 6.784029 2.441519 2.387220 1.450881 2.468616 3.601728 1.539635 3.550060 3.580674 4.133191 0.000000 2.780441 4.562517 2.439399 2.440679 3.824912 4.683189 5.826618 1.540953 3.340598 3.097948 4.662154 2.517230 0.000000 5.336480 9.605261 2.995789 4.458784 4.197290 4.731922 3.847672 4.233412 2.569415 3.938915 1.533838 4.755604 5.429183 0.000000 1.767194 4.012136 3.024874 3.759228 4.554149 5.635786 6.430109 2.598258 4.135376 4.266486 5.435439 3.242135 1.401170 5.879907 0.000000 4.048244 4.015320 3.578819 2.749541 4.758307 5.338775 6.833862 2.532678 4.104049 3.352397 5.475242 3.472112 1.398163 6.468873 2.387748 0.000000 5.684866 9.755506 3.735148 5.400643 5.558523 6.189779 5.337774 5.110782 3.159617 4.595859 2.569997 5.882442 6.022615 1.531493 6.279665 7.028148 0.000000 2.683127 2.719661 4.352795 4.872632 5.876570 6.911129 7.801366 3.879291 5.325518 5.310024 6.709342 4.502671 2.443639 7.166065 1.392788 2.776372 7.416971 0.000000 4.545426 2.729547 4.759288 4.131600 6.037519 6.666506 8.140780 3.834661 5.299845 4.596005 6.740706 4.672969 2.442885 7.662191 2.780681 1.390339 8.068153 2.422269 0.000000 4.583558 9.051467 3.168128 3.918505 1.343986 2.210422 1.326487 3.354785 3.963262 4.622831 3.615333 2.509614 4.682265 3.617617 5.163252 5.796267 5.005149 6.526637 7.044103 0.000000 3.985129 1.761780 5.049570 4.998834 6.492799 7.336796 8.545668 4.340683 5.797829 5.423506 7.257440 5.074684 2.800773 7.945586 2.391911 2.387835 8.219826 1.388546 1.388283 7.336926 0.000000 6.413895 10.209767 4.414299 4.161563 2.094245 1.321090 1.362756 4.288819 4.705919 4.897662 4.045880 3.495396 5.749587 4.489173 6.596267 6.524996 6.017370 7.930946 7.869571 2.098897 8.473375 0.000000 4.453987 7.331896 2.063289 3.197093 4.675494 5.305577 5.555516 3.090101 1.090935 2.172377 2.171324 4.406752 3.690448 2.833756 4.250937 4.406080 2.850773 5.288195 5.414598 4.847454 5.776079 5.747850 0.000000 6.078625 7.993349 3.236448 2.053233 4.334585 4.226668 5.364833 3.191945 2.203899 1.088630 2.656093 4.271660 4.112722 4.173810 5.333904 4.215453 4.891095 6.363564 5.444998 5.020149 6.388413 4.864777 2.839466 0.000000 5.123051 6.363816 2.879663 2.085419 4.794826 5.098001 6.252754 2.742072 2.187170 1.093859 3.450180 4.195776 2.993559 4.718568 4.094218 2.935429 5.107954 4.907164 3.976535 5.548638 4.836222 5.945047 2.357146 1.788376 0.000000 5.604947 9.210579 2.699337 2.947170 2.982390 3.025080 3.058638 3.278944 2.136880 2.725660 1.095033 3.690470 4.736215 2.168939 5.636983 5.511987 3.504505 6.962976 6.859266 2.992281 7.470970 3.016585 3.057015 2.664484 3.778621 0.000000 6.311025 9.521401 3.370308 3.755374 4.646646 4.731947 4.709264 4.215791 2.124162 2.802500 1.096774 5.079358 5.400179 2.163017 6.248986 6.029900 2.783500 7.448756 7.261783 4.622303 7.874326 4.732038 2.487084 2.545495 3.576172 1.763127 0.000000 2.738388 6.587697 2.767893 3.329289 2.061849 3.286175 3.930049 2.166401 4.113969 4.391788 4.729414 1.087264 2.705004 5.063843 2.929847 3.843671 6.080550 4.150090 4.847785 2.678164 4.952693 4.124515 4.819499 5.189104 4.904468 4.412170 5.752040 0.000000 4.160557 6.652149 3.359256 2.596710 2.075473 2.612272 4.234214 2.150530 4.317162 3.988071 4.949312 1.088703 2.766737 5.731642 3.617384 3.331170 6.880999 4.682243 4.461460 3.318545 5.015515 3.832412 5.190955 4.581862 4.508556 4.407274 5.800785 1.768694 0.000000 4.556214 9.214295 2.652919 4.418018 3.642766 4.424230 3.363801 3.881704 2.802127 4.200909 2.157913 4.171844 5.042624 1.094376 5.330583 6.229735 2.161997 6.646026 7.395658 2.896821 7.553274 4.218081 3.155494 4.631487 4.975348 2.518659 3.063086 4.291831 5.215876 0.000000 6.265677 10.638774 3.935472 5.150412 4.547225 4.870685 3.656917 5.050537 3.485197 4.696503 2.144648 5.371142 6.358179 1.094995 6.862780 7.376490 2.156141 8.180515 8.620586 3.802949 8.955644 4.338834 3.841456 4.734344 5.565792 2.423032 2.511079 5.716688 6.304153 1.751238 0.000000 4.915585 4.865313 3.824622 2.334684 4.712386 5.019542 6.738242 2.691692 4.071592 2.973396 5.324925 3.611271 2.138548 6.510726 3.368884 1.081544 7.173907 3.857903 2.135992 5.856749 3.366603 6.234350 4.506658 3.623545 2.607158 5.249583 5.757706 4.243289 3.324764 6.400059 7.334435 0.000000 5.004191 8.851926 3.360716 5.179091 5.640129 6.416229 5.807289 4.752700 2.902624 4.342953 2.880309 5.689802 5.420292 2.187992 5.544217 6.413491 1.093841 6.579128 7.335808 5.236779 7.388182 6.450487 2.302853 4.832399 4.659241 3.891924 3.188333 5.810074 6.680632 2.517868 3.078340 6.674247 0.000000 6.596505 10.288912 4.409767 5.756942 6.240833 6.700200 5.979117 5.705891 3.505639 4.749992 2.813047 6.592318 6.621106 2.178901 7.004477 7.479378 1.095222 8.099868 8.518328 5.784040 8.777912 6.509104 3.114589 4.847776 5.208164 3.782765 2.579514 6.915006 7.527341 3.077790 2.535224 7.512700 1.767530 0.000000 6.072812 10.447753 4.522254 6.343417 6.140267 6.833442 5.660705 5.922320 4.162382 5.637474 3.513219 6.539934 6.811389 2.176720 6.913899 7.906654 1.093944 8.033333 8.912740 5.385286 8.948459 6.522484 3.862662 5.953222 6.157464 4.325022 3.773380 6.605322 7.583489 2.516001 2.473354 8.123762 1.763571 1.768731 0.000000 2.787837 2.861673 5.049253 5.848368 6.579546 7.706242 8.395659 4.750279 6.084011 6.242855 7.418279 5.254456 3.420305 7.694697 2.153532 3.857719 7.833705 1.081360 3.402952 7.086686 2.153725 8.656116 5.956080 7.315636 5.855489 7.725359 8.191461 4.723092 5.501993 7.099465 8.714262 4.939247 6.949700 8.576092 8.335718 0.000000 5.627174 2.879314 5.662493 4.728681 6.833705 7.314242 8.949493 4.685587 6.043226 5.139272 7.467753 5.512654 3.419617 8.500039 3.862651 2.152914 8.901834 3.403834 1.081979 7.917567 2.154404 8.556415 6.153158 5.853046 4.427709 7.558372 7.886840 5.784252 5.167184 8.311064 9.436405 2.466018 8.183231 9.266426 9.793417 4.298894 0.000000 3.955181 8.843727 3.110051 4.408280 2.128760 3.236024 2.153620 3.546587 4.098859 5.000084 3.879376 2.825025 4.677306 3.542538 4.869990 5.939704 4.732979 6.205694 7.087126 1.077863 7.179581 3.156171 4.805378 5.550951 5.822054 3.534318 4.947418 2.607216 3.770764 2.588214 3.849424 6.183522 4.866789 5.649722 4.968187 6.624887 8.042772 0.000000 7.483748 11.127337 5.357165 4.881998 3.134623 2.099493 2.153738 5.215940 5.460790 5.535555 4.648070 4.485209 6.681903 5.135470 7.604662 7.347592 6.656926 8.925983 8.703364 3.140509 9.395836 1.078819 6.502248 5.307849 6.598083 3.576179 5.148742 5.166135 4.694368 5.017254 4.808570 6.942072 7.194001 7.026033 7.153457 9.684261 9.317981 4.169409 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4317152 0.1382335 0.1316030 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= 2.43D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.68D-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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26579392817 -1817.26579393 1 1.811333029957e+03 -8.610629998863e+03 2.814765278316e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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 5.0141 247.27 0.0025 0.000 88 90 0.41934 89 90 0.11557 89 91 0.53474 -1817.08152784 2 Singlet-A 5.4621 226.99 0.1755 0.000 88 90 -0.13090 88 91 -0.25392 89 90 0.62711 3 Singlet-A 5.5728 222.48 0.0128 0.000 86 90 0.27555 87 90 0.61447 88 90 -0.13848 4 Singlet-A 5.7081 217.21 0.0033 0.000 86 91 0.26145 87 91 0.60183 88 91 -0.21622 5 Singlet-A 5.7454 215.80 0.0032 0.000 89 92 0.54116 89 93 0.41487 6 Singlet-A 5.8363 212.44 0.0959 0.000 85 90 -0.19989 86 90 0.45274 86 91 0.13318 87 90 -0.26369 88 90 -0.28612 88 91 0.18359 89 91 0.19285 7 Singlet-A 5.9038 210.01 0.0475 0.000 85 91 -0.17555 86 90 -0.17058 86 91 0.38943 87 91 -0.28592 88 90 -0.17873 88 91 -0.31852 89 91 0.23321 8 Singlet-A 6.0160 206.09 0.0083 0.000 86 92 0.11634 86 93 0.11776 88 92 0.52070 88 93 0.40217 9 Singlet-A 6.1118 202.86 0.6248 0.000 86 90 0.34719 88 90 0.20715 88 91 -0.32601 89 90 -0.15207 89 91 -0.21804 89 92 0.18821 89 93 -0.25571 10 Singlet-A 6.1295 202.27 0.0591 0.000 84 90 -0.10264 85 90 0.53743 86 90 0.12645 86 91 0.28474 87 90 -0.11951 88 90 0.11462 88 91 0.16947 89 90 0.11936 PT41568.400S Fri Sep 17 11:39:28 2021 GINC-DEPAZ01 PAULAPLA 17-Sep-2021 0 Electronic spectrum propiconazole_RS CONF209 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2657939 RMSD=4.840e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 0.9906283056 -0.9588888517 -2.2611781878 0 5.8011257481 -0.3791761833 0.0860370414 0 -0.9560740633 -0.7482161917 0.0744074721 0 -0.6083757428 0.825996999 1.6633745473 0 -2.0938882905 1.7803837037 -0.6441837226 0 -2.7462169017 2.6044432408 0.2233258783 0 -4.2195578308 1.5550722149 -1.1354558382 0 -0.2392531405 0.4462510817 0.3538244785 0 -1.5071901467 -1.2892237866 1.3104592771 0 -0.8814326419 -0.3921000801 2.3795475796 0 -3.0291693784 -1.2403125161 1.2725056878 0 -0.6577096746 1.5788322582 -0.6014926273 0 1.2798619749 0.2122626792 0.2439363713 0 -3.6598469348 -2.0373729443 0.123768115 0 1.9009146641 -0.3961817951 -0.8548654375 0 2.1088025712 0.6516315223 1.2805997233 0 -3.4244933938 -3.5480513928 0.2128140183 0 3.2799317335 -0.5825979395 -0.9133411184 0 3.4882546387 0.4801329816 1.253359323 0 -2.9886252367 1.1591614306 -1.4314750123 0 4.0564794275 -0.1426607026 0.1503731562 0 -4.0120670633 2.4316974922 -0.112919707 0 -1.1468478801 -2.314702772 1.4036495856 0 -1.5580226653 -0.1529471097 3.1981729866 0 0.048464755 -0.8133984127 2.7723899517 0 -3.337970832 -0.1912544703 1.2158026751 0 -3.3905256537 -1.6316424937 2.2312522588 0 -0.3236245408 1.3539729193 -1.6114272015 0 -0.1836808675 2.5024569516 -0.2736382432 0 -3.2777037372 -1.659665317 -0.829626638 0 -4.7368545619 -1.8397253427 0.1218409347 0 1.6569316801 1.1369484711 2.1350109502 0 -2.3631077944 -3.7996781307 0.1313715426 0 -3.7889208695 -3.946708439 1.1655873899 0 -3.9483873818 -4.0728995576 -0.5914148292 0 3.7333160558 -1.0591504495 -1.7716419334 0 4.102374492 0.8248208094 2.0747765626 0 -2.7009880171 0.4594158982 -2.1992058915 0 -4.8088032031 2.9610486831 0.3859279657 Gaussian 16 17-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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_RS/water/CONF20 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RS CONF209 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 2167.3086999321 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 -0.0491152043 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383899 0.000000 3.047785 6.767280 0.000000 4.598342 6.709854 2.263594 0.000000 4.430861 8.217552 2.864404 2.905585 0.000000 5.730105 9.054165 3.803566 3.131609 1.362784 0.000000 5.893496 10.278495 4.173635 4.626623 2.193304 2.262344 0.000000 3.213295 6.102394 1.420795 1.412579 2.493111 3.310542 4.392068 0.000000 4.370905 7.465847 1.457478 2.325204 3.686100 4.228202 4.629196 2.352592 0.000000 5.036089 7.065192 2.333680 1.439175 3.915697 4.135938 5.223965 2.284465 1.529494 0.000000 5.359561 8.951166 2.444447 3.206658 3.697709 3.995371 3.876787 3.387050 1.523238 2.560816 0.000000 3.451319 6.784029 2.441519 2.387220 1.450881 2.468616 3.601728 1.539635 3.550060 3.580674 4.133191 0.000000 2.780441 4.562517 2.439399 2.440679 3.824912 4.683189 5.826618 1.540953 3.340598 3.097948 4.662154 2.517230 0.000000 5.336480 9.605261 2.995789 4.458784 4.197290 4.731922 3.847672 4.233412 2.569415 3.938915 1.533838 4.755604 5.429183 0.000000 1.767194 4.012136 3.024874 3.759228 4.554149 5.635786 6.430109 2.598258 4.135376 4.266486 5.435439 3.242135 1.401170 5.879907 0.000000 4.048244 4.015320 3.578819 2.749541 4.758307 5.338775 6.833862 2.532678 4.104049 3.352397 5.475242 3.472112 1.398163 6.468873 2.387748 0.000000 5.684866 9.755506 3.735148 5.400643 5.558523 6.189779 5.337774 5.110782 3.159617 4.595859 2.569997 5.882442 6.022615 1.531493 6.279665 7.028148 0.000000 2.683127 2.719661 4.352795 4.872632 5.876570 6.911129 7.801366 3.879291 5.325518 5.310024 6.709342 4.502671 2.443639 7.166065 1.392788 2.776372 7.416971 0.000000 4.545426 2.729547 4.759288 4.131600 6.037519 6.666506 8.140780 3.834661 5.299845 4.596005 6.740706 4.672969 2.442885 7.662191 2.780681 1.390339 8.068153 2.422269 0.000000 4.583558 9.051467 3.168128 3.918505 1.343986 2.210422 1.326487 3.354785 3.963262 4.622831 3.615333 2.509614 4.682265 3.617617 5.163252 5.796267 5.005149 6.526637 7.044103 0.000000 3.985129 1.761780 5.049570 4.998834 6.492799 7.336796 8.545668 4.340683 5.797829 5.423506 7.257440 5.074684 2.800773 7.945586 2.391911 2.387835 8.219826 1.388546 1.388283 7.336926 0.000000 6.413895 10.209767 4.414299 4.161563 2.094245 1.321090 1.362756 4.288819 4.705919 4.897662 4.045880 3.495396 5.749587 4.489173 6.596267 6.524996 6.017370 7.930946 7.869571 2.098897 8.473375 0.000000 4.453987 7.331896 2.063289 3.197093 4.675494 5.305577 5.555516 3.090101 1.090935 2.172377 2.171324 4.406752 3.690448 2.833756 4.250937 4.406080 2.850773 5.288195 5.414598 4.847454 5.776079 5.747850 0.000000 6.078625 7.993349 3.236448 2.053233 4.334585 4.226668 5.364833 3.191945 2.203899 1.088630 2.656093 4.271660 4.112722 4.173810 5.333904 4.215453 4.891095 6.363564 5.444998 5.020149 6.388413 4.864777 2.839466 0.000000 5.123051 6.363816 2.879663 2.085419 4.794826 5.098001 6.252754 2.742072 2.187170 1.093859 3.450180 4.195776 2.993559 4.718568 4.094218 2.935429 5.107954 4.907164 3.976535 5.548638 4.836222 5.945047 2.357146 1.788376 0.000000 5.604947 9.210579 2.699337 2.947170 2.982390 3.025080 3.058638 3.278944 2.136880 2.725660 1.095033 3.690470 4.736215 2.168939 5.636983 5.511987 3.504505 6.962976 6.859266 2.992281 7.470970 3.016585 3.057015 2.664484 3.778621 0.000000 6.311025 9.521401 3.370308 3.755374 4.646646 4.731947 4.709264 4.215791 2.124162 2.802500 1.096774 5.079358 5.400179 2.163017 6.248986 6.029900 2.783500 7.448756 7.261783 4.622303 7.874326 4.732038 2.487084 2.545495 3.576172 1.763127 0.000000 2.738388 6.587697 2.767893 3.329289 2.061849 3.286175 3.930049 2.166401 4.113969 4.391788 4.729414 1.087264 2.705004 5.063843 2.929847 3.843671 6.080550 4.150090 4.847785 2.678164 4.952693 4.124515 4.819499 5.189104 4.904468 4.412170 5.752040 0.000000 4.160557 6.652149 3.359256 2.596710 2.075473 2.612272 4.234214 2.150530 4.317162 3.988071 4.949312 1.088703 2.766737 5.731642 3.617384 3.331170 6.880999 4.682243 4.461460 3.318545 5.015515 3.832412 5.190955 4.581862 4.508556 4.407274 5.800785 1.768694 0.000000 4.556214 9.214295 2.652919 4.418018 3.642766 4.424230 3.363801 3.881704 2.802127 4.200909 2.157913 4.171844 5.042624 1.094376 5.330583 6.229735 2.161997 6.646026 7.395658 2.896821 7.553274 4.218081 3.155494 4.631487 4.975348 2.518659 3.063086 4.291831 5.215876 0.000000 6.265677 10.638774 3.935472 5.150412 4.547225 4.870685 3.656917 5.050537 3.485197 4.696503 2.144648 5.371142 6.358179 1.094995 6.862780 7.376490 2.156141 8.180515 8.620586 3.802949 8.955644 4.338834 3.841456 4.734344 5.565792 2.423032 2.511079 5.716688 6.304153 1.751238 0.000000 4.915585 4.865313 3.824622 2.334684 4.712386 5.019542 6.738242 2.691692 4.071592 2.973396 5.324925 3.611271 2.138548 6.510726 3.368884 1.081544 7.173907 3.857903 2.135992 5.856749 3.366603 6.234350 4.506658 3.623545 2.607158 5.249583 5.757706 4.243289 3.324764 6.400059 7.334435 0.000000 5.004191 8.851926 3.360716 5.179091 5.640129 6.416229 5.807289 4.752700 2.902624 4.342953 2.880309 5.689802 5.420292 2.187992 5.544217 6.413491 1.093841 6.579128 7.335808 5.236779 7.388182 6.450487 2.302853 4.832399 4.659241 3.891924 3.188333 5.810074 6.680632 2.517868 3.078340 6.674247 0.000000 6.596505 10.288912 4.409767 5.756942 6.240833 6.700200 5.979117 5.705891 3.505639 4.749992 2.813047 6.592318 6.621106 2.178901 7.004477 7.479378 1.095222 8.099868 8.518328 5.784040 8.777912 6.509104 3.114589 4.847776 5.208164 3.782765 2.579514 6.915006 7.527341 3.077790 2.535224 7.512700 1.767530 0.000000 6.072812 10.447753 4.522254 6.343417 6.140267 6.833442 5.660705 5.922320 4.162382 5.637474 3.513219 6.539934 6.811389 2.176720 6.913899 7.906654 1.093944 8.033333 8.912740 5.385286 8.948459 6.522484 3.862662 5.953222 6.157464 4.325022 3.773380 6.605322 7.583489 2.516001 2.473354 8.123762 1.763571 1.768731 0.000000 2.787837 2.861673 5.049253 5.848368 6.579546 7.706242 8.395659 4.750279 6.084011 6.242855 7.418279 5.254456 3.420305 7.694697 2.153532 3.857719 7.833705 1.081360 3.402952 7.086686 2.153725 8.656116 5.956080 7.315636 5.855489 7.725359 8.191461 4.723092 5.501993 7.099465 8.714262 4.939247 6.949700 8.576092 8.335718 0.000000 5.627174 2.879314 5.662493 4.728681 6.833705 7.314242 8.949493 4.685587 6.043226 5.139272 7.467753 5.512654 3.419617 8.500039 3.862651 2.152914 8.901834 3.403834 1.081979 7.917567 2.154404 8.556415 6.153158 5.853046 4.427709 7.558372 7.886840 5.784252 5.167184 8.311064 9.436405 2.466018 8.183231 9.266426 9.793417 4.298894 0.000000 3.955181 8.843727 3.110051 4.408280 2.128760 3.236024 2.153620 3.546587 4.098859 5.000084 3.879376 2.825025 4.677306 3.542538 4.869990 5.939704 4.732979 6.205694 7.087126 1.077863 7.179581 3.156171 4.805378 5.550951 5.822054 3.534318 4.947418 2.607216 3.770764 2.588214 3.849424 6.183522 4.866789 5.649722 4.968187 6.624887 8.042772 0.000000 7.483748 11.127337 5.357165 4.881998 3.134623 2.099493 2.153738 5.215940 5.460790 5.535555 4.648070 4.485209 6.681903 5.135470 7.604662 7.347592 6.656926 8.925983 8.703364 3.140509 9.395836 1.078819 6.502248 5.307849 6.598083 3.576179 5.148742 5.166135 4.694368 5.017254 4.808570 6.942072 7.194001 7.026033 7.153457 9.684261 9.317981 4.169409 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4317152 0.1382335 0.1316030 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= 1.05D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 5.17D-07 NBFU= 1024 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= 1133 1133 1133 1133 1133 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27032002755 -1817.33573920545 -0.065419177893 -1817.33568158977 0.000057615679 -1817.33619291133 -0.000511321563 -1817.33622582736 -0.000032916029 -1817.33622976263 -0.000003935270 -1817.33623017307 -0.000000410438 -1817.33623020363 -0.000000030560 -1817.33623020864 -0.000000005012 -1817.33623020889 -0.000000000250 -1817.33623020885 0.000000000036 -1817.33623020894 -0.000000000084 -1817.33623021 12 1.811016132258e+03 -8.610739720385e+03 2.815121461255e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 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. PT40994.400S Fri Sep 17 12:29:09 2021 GINC-DEPAZ01 PAULAPLA 17-Sep-2021 0 Single Point propiconazole_RS CONF209 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3362302 RMSD=5.663e-09 Dipole=1.0141208,-0.7878093,1.0180277 Quadrupole=-11.8646629,0.6100271,11.2546358,8.1847588,-3.884358,-3.124039 PG=C01 [X(C15H17Cl2N3O2)] 0 0.9906283056 -0.9588888517 -2.2611781878 0 5.8011257481 -0.3791761833 0.0860370414 0 -0.9560740633 -0.7482161917 0.0744074721 0 -0.6083757428 0.825996999 1.6633745473 0 -2.0938882905 1.7803837037 -0.6441837226 0 -2.7462169017 2.6044432408 0.2233258783 0 -4.2195578308 1.5550722149 -1.1354558382 0 -0.2392531405 0.4462510817 0.3538244785 0 -1.5071901467 -1.2892237866 1.3104592771 0 -0.8814326419 -0.3921000801 2.3795475796 0 -3.0291693784 -1.2403125161 1.2725056878 0 -0.6577096746 1.5788322582 -0.6014926273 0 1.2798619749 0.2122626792 0.2439363713 0 -3.6598469348 -2.0373729443 0.123768115 0 1.9009146641 -0.3961817951 -0.8548654375 0 2.1088025712 0.6516315223 1.2805997233 0 -3.4244933938 -3.5480513928 0.2128140183 0 3.2799317335 -0.5825979395 -0.9133411184 0 3.4882546387 0.4801329816 1.253359323 0 -2.9886252367 1.1591614306 -1.4314750123 0 4.0564794275 -0.1426607026 0.1503731562 0 -4.0120670633 2.4316974922 -0.112919707 0 -1.1468478801 -2.314702772 1.4036495856 0 -1.5580226653 -0.1529471097 3.1981729866 0 0.048464755 -0.8133984127 2.7723899517 0 -3.337970832 -0.1912544703 1.2158026751 0 -3.3905256537 -1.6316424937 2.2312522588 0 -0.3236245408 1.3539729193 -1.6114272015 0 -0.1836808675 2.5024569516 -0.2736382432 0 -3.2777037372 -1.659665317 -0.829626638 0 -4.7368545619 -1.8397253427 0.1218409347 0 1.6569316801 1.1369484711 2.1350109502 0 -2.3631077944 -3.7996781307 0.1313715426 0 -3.7889208695 -3.946708439 1.1655873899 0 -3.9483873818 -4.0728995576 -0.5914148292 0 3.7333160558 -1.0591504495 -1.7716419334 0 4.102374492 0.8248208094 2.0747765626 0 -2.7009880171 0.4594158982 -2.1992058915 0 -4.8088032031 2.9610486831 0.3859279657