Gaussian 16 GINC-CIBELES2-329 PAULAPLA Optimization propiconazole_RR CONF94 water EM64L-G16RevC.01 8-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-2622252/Gau-31230.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2622252/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF94/op #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_RR CONF94 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 1.7322 1.7272 1.3933 1.4265 1.3957 1.4179 1.3355 1.4382 1.3329 1.3062 1.3101 1.346 1.529 1.53 1.5363 1.5178 1.0926 1.0955 1.0891 1.5247 1.0945 1.0954 1.0882 1.0883 1.394 1.3916 1.5219 1.092 1.0926 1.3868 1.3844 1.0807 1.0906 1.0909 1.0918 1.3836 1.081 1.383 1.0807 1.0777 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.6538 107.0633 122.0547 109.7207 127.9703 102.2386 101.8674 105.6791 109.8609 111.8122 108.5023 111.072 109.7955 103.4097 112.479 106.8979 112.843 110.6349 110.2514 104.323 111.0618 108.5564 111.5691 112.9357 108.3436 115.0576 109.2185 107.0445 109.6204 109.4072 106.0924 111.82 108.3654 108.8746 109.9413 110.3411 107.3723 123.4335 119.4524 117.108 114.1392 109.6111 107.9561 109.8304 109.0487 105.9128 121.9841 116.1371 121.872 122.2844 119.5543 118.1608 110.9409 112.3201 111.3514 106.9967 107.4656 107.5188 118.98 120.2794 120.7406 118.7583 120.1692 121.0724 110.5766 123.1513 126.2597 119.1513 119.8751 120.9725 115.5902 121.4267 122.9825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30.098 146.9601 -90.871 -14.3615 107.6816 -131.1734 -34.0325 -151.8096 87.4163 24.2672 -96.0579 144.9287 175.4224 0.786 -94.5036 26.8295 143.3156 79.0876 -159.5792 -43.0932 -0.8132 -179.6037 -175.0454 6.1642 -0.5394 179.2113 0.4413 179.1854 0.0768 -179.6697 -57.5886 -178.0062 63.7482 57.4913 -62.9263 178.8282 179.0518 58.6342 -59.6113 -47.001 133.9273 -164.7861 16.1422 75.2054 -103.8663 -6.038 113.9463 -123.7276 -127.8371 -7.8527 114.4733 108.109 -131.9067 -9.5807 60.3302 -63.4172 -177.8677 176.8589 53.1115 -61.3389 -58.8764 177.3762 62.9258 62.1548 -61.5084 -176.4332 -174.3107 62.026 -52.8987 -58.3605 177.9762 63.0515 -1.7702 179.2217 177.3218 -1.6863 -179.2613 0.5059 1.609 -178.6238 174.3925 -65.9084 54.7466 -62.0626 57.6366 178.2915 53.5864 173.2856 -66.0595 -178.4748 1.4224 0.588 -179.5147 -0.4275 179.523 179.8022 -0.2473 -179.6956 0.6743 0.4077 -179.2225 179.619 -0.7536 -0.3311 179.2964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2192.1504752299 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= 2.09D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.42D-07 NBFU= 599 Berny optimization. local minimum Step number 21 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00264 0.00304 0.00396 0.00474 0.00549 0.01020 0.01550 0.01740 0.01861 0.02225 0.02255 0.02273 0.02283 0.02301 0.02306 0.02310 0.02660 0.02689 0.03364 0.03549 0.03685 0.04212 0.04490 0.04650 0.04850 0.04887 0.05030 0.05115 0.05500 0.05572 0.05602 0.05633 0.06925 0.07554 0.07912 0.08644 0.08770 0.09509 0.09632 0.10832 0.11087 0.11299 0.12274 0.12429 0.12885 0.14737 0.15558 0.15915 0.15937 0.15983 0.16001 0.16004 0.16027 0.16032 0.16097 0.20060 0.20295 0.21855 0.22042 0.22401 0.22552 0.22901 0.23651 0.24116 0.24791 0.25000 0.25336 0.26778 0.26926 0.28852 0.29918 0.30134 0.30213 0.31463 0.32452 0.32893 0.34166 0.34211 0.34392 0.34529 0.34574 0.34620 0.34706 0.34744 0.34823 0.34916 0.35019 0.35159 0.35833 0.35880 0.35935 0.36190 0.36341 0.37080 0.38621 0.39971 0.40288 0.42469 0.43758 0.45136 0.45967 0.47947 0.48370 0.49258 0.49680 0.52060 0.53649 0.56260 0.60551 0.63693 -2.24297733e-10 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 3.33749 3.32924 2.67134 2.74779 2.67342 2.72069 2.57537 2.74318 2.53927 2.49580 2.50723 2.57561 2.90431 2.91199 2.90987 2.87734 2.06132 2.06771 2.05723 2.89870 2.06990 2.07366 2.05621 2.05551 2.64769 2.64230 2.89355 2.06881 2.06951 2.63197 2.62713 2.04386 2.06725 2.06688 2.06971 2.62366 2.04351 2.62368 2.04469 2.03657 2.03859 1.89893 1.86010 2.13745 1.91119 2.22985 1.79038 1.79074 1.83852 1.91791 1.95147 1.89031 1.94209 1.92112 1.80568 1.94032 1.84846 1.98409 1.93511 1.94113 1.82042 1.92033 1.88024 1.94600 1.97730 1.91595 1.99802 1.88707 1.87336 1.91357 1.91850 1.86857 1.96002 1.89534 1.89029 1.90163 1.91548 1.90018 2.16301 2.07625 2.04389 1.99399 1.89961 1.88615 1.91606 1.90638 1.85649 2.13646 2.01833 2.12834 2.13538 2.07029 2.07747 1.93497 1.95133 1.93811 1.87512 1.88139 1.87992 2.07095 2.10270 2.10954 2.06736 2.10558 2.11024 1.92721 2.14268 2.21322 2.07448 2.08849 2.12020 2.00516 2.12455 2.15345 0.49308 2.52573 -1.61873 -0.18317 1.95278 -2.21980 -0.61529 -2.66669 1.50265 0.48891 -1.60024 2.59477 3.05693 0.01195 -1.63288 0.47127 2.53223 1.39344 -2.78560 -0.72464 -0.01361 3.14007 -3.05207 0.10161 -0.00679 3.12772 0.00874 3.13764 -0.00097 -3.13535 -0.93220 -3.03271 1.17139 1.06765 -1.03286 -3.11196 -3.08877 1.09390 -0.98519 -0.83807 2.31369 -2.88865 0.26311 1.29882 -1.83260 -0.18465 1.88708 -2.22433 -2.29117 -0.21944 1.95233 1.78993 -2.42152 -0.24975 1.02400 -1.11432 -3.12469 3.05306 0.91473 -1.09563 -1.03122 3.11364 1.10328 1.08813 -1.06010 -3.06935 -3.07117 1.06378 -0.94547 -1.02161 3.11334 1.10409 -0.02521 3.12840 3.10639 -0.02319 -3.12939 0.00202 0.02168 -3.13009 3.06546 -1.12580 0.97439 -1.07842 1.01351 3.11370 0.95091 3.04284 -1.14015 -3.12185 0.01766 0.00850 -3.13518 -0.00543 3.13314 -3.13680 0.00177 -3.13754 0.00895 0.00615 -3.13055 3.13606 -0.01046 -0.00249 3.13417 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00965 -0.00939 -0.00039 0.00040 0.00011 -0.00088 -0.00010 -0.00039 -0.00070 0.00009 -0.00021 0.00021 0.00027 0.00021 -0.00091 -0.00085 -0.00091 -0.00042 -0.00036 -0.00042 0.00078 0.00097 -0.00032 -0.00012 -0.00090 -0.00088 0.00014 0.00016 0.00010 0.00016 0.00009 -0.00004 0.00002 -0.00005 0.00008 0.00013 0.00006 0.00027 0.00023 0.00008 0.00005 -0.00012 0.00007 -0.00014 0.00004 -0.00015 -0.00006 -0.00011 -0.00003 0.00016 0.00008 -0.00002 -0.00011 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00031 0.00030 0.00034 -0.00052 -0.00053 -0.00052 0.00006 0.00005 0.00003 -0.00037 -0.00039 -0.00038 0.00003 -0.00001 -0.00008 -0.00011 -0.00011 -0.00003 -0.00006 -0.00007 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00003 -0.00003 -0.00008 -0.00005 -0.00004 -0.00008 -0.00005 -0.00004 -0.00007 -0.00016 -0.00004 -0.00012 -0.00004 -0.00012 0.00054 0.00055 0.00053 0.00052 0.00053 0.00051 0.00053 0.00054 0.00052 0.00026 0.00021 0.00022 0.00026 0.00022 0.00022 0.00025 0.00021 0.00021 0.00009 0.00010 0.00009 0.00014 0.00015 0.00014 0.00013 0.00014 0.00013 -0.00006 -0.00008 0.00002 -0.00000 0.00009 0.00007 0.00001 -0.00000 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00003 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 3.33749 3.32923 2.67134 2.74778 2.67342 2.72069 2.57537 2.74319 2.53927 2.49581 2.50723 2.57561 2.90431 2.91198 2.90990 2.87735 2.06131 2.06770 2.05723 2.89871 2.06990 2.07366 2.05621 2.05551 2.64770 2.64230 2.89356 2.06881 2.06951 2.63197 2.62713 2.04386 2.06725 2.06688 2.06971 2.62366 2.04351 2.62367 2.04469 2.03657 2.03859 1.89890 1.86014 2.13744 1.91119 2.22986 1.79038 1.79074 1.83850 1.91793 1.95146 1.89031 1.94208 1.92115 1.80568 1.94035 1.84845 1.98407 1.93511 1.94113 1.82046 1.92032 1.88022 1.94599 1.97728 1.91595 1.99802 1.88709 1.87334 1.91359 1.91848 1.86856 1.96003 1.89532 1.89030 1.90161 1.91550 1.90018 2.16301 2.07625 2.04388 1.99399 1.89963 1.88615 1.91605 1.90638 1.85649 2.13646 2.01832 2.12834 2.13538 2.07029 2.07747 1.93496 1.95134 1.93811 1.87511 1.88139 1.87993 2.07095 2.10270 2.10954 2.06736 2.10558 2.11024 1.92721 2.14268 2.21322 2.07448 2.08850 2.12020 2.00516 2.12455 2.15345 0.49339 2.52603 -1.61839 -0.18369 1.95225 -2.22032 -0.61523 -2.66664 1.50268 0.48854 -1.60062 2.59439 3.05696 0.01195 -1.63296 0.47116 2.53211 1.39341 -2.78566 -0.72471 -0.01360 3.14008 -3.05211 0.10158 -0.00679 3.12772 0.00873 3.13763 -0.00097 -3.13535 -0.93226 -3.03274 1.17136 1.06757 -1.03291 -3.11200 -3.08885 1.09385 -0.98523 -0.83815 2.31353 -2.88869 0.26299 1.29878 -1.83272 -0.18412 1.88763 -2.22380 -2.29065 -0.21891 1.95285 1.79045 -2.42099 -0.24923 1.02426 -1.11411 -3.12447 3.05332 0.91495 -1.09541 -1.03097 3.11385 1.10349 1.08823 -1.06000 -3.06926 -3.07103 1.06393 -0.94533 -1.02148 3.11347 1.10422 -0.02527 3.12831 3.10641 -0.02320 -3.12930 0.00209 0.02169 -3.13010 3.06540 -1.12585 0.97434 -1.07847 1.01346 3.11366 0.95086 3.04279 -1.14020 -3.12188 0.01764 0.00849 -3.13518 -0.00543 3.13313 -3.13679 0.00177 -3.13751 0.00896 0.00616 -3.13054 3.13605 -0.01047 -0.00250 3.13417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.002453 0.000567 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.658596e-09 Optimization completed on the basis of negligible forces. -- 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 1.7661 1.7618 1.4136 1.4541 1.4147 1.4397 1.3628 1.4516 1.3437 1.3207 1.3268 1.363 1.5369 1.541 1.5398 1.5226 1.0908 1.0942 1.0886 1.5339 1.0953 1.0973 1.0881 1.0877 1.4011 1.3982 1.5312 1.0948 1.0951 1.3928 1.3902 1.0816 1.0939 1.0937 1.0952 1.3884 1.0814 1.3884 1.082 1.0777 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 39 108.8007 106.5756 122.4667 109.503 127.761 102.5811 102.602 105.3396 109.8881 111.811 108.307 111.2734 110.0722 103.4581 111.1722 105.909 113.68 110.8734 111.2183 104.3021 110.0269 107.7296 111.4975 113.2908 109.7757 114.4782 108.1209 107.3357 109.6394 109.9219 107.0612 112.3007 108.595 108.3054 108.9556 109.7489 108.8724 123.9314 118.9601 117.106 114.2474 108.8398 108.0682 109.7819 109.2277 106.3693 122.41 115.6418 121.9449 122.3482 118.619 119.0303 110.8653 111.8031 111.0456 107.4363 107.7955 107.7117 118.6564 120.4757 120.8678 118.4508 120.6408 120.9081 110.4211 122.7666 126.8081 118.859 119.6619 121.4785 114.8872 121.7279 123.3836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.3109 179.5156 -179.7253 0.1012 -179.7676 0.5127 0.3525 -179.3671 179.6832 -0.5993 -0.1427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0486147092 PCM SMD-Coulomb. 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4.692930 4.495743 2.430644 5.036759 1.386759 2.761311 6.473278 0.000000 4.497272 2.697374 4.744674 4.113475 5.965261 6.531897 8.019214 3.817960 5.038316 4.546504 4.969627 4.643789 2.431310 5.928010 2.767398 1.384414 7.328065 2.407621 0.000000 4.707586 9.026559 3.036577 3.693492 1.332886 2.182044 1.310069 3.247137 3.974057 4.390333 5.310958 2.490755 4.630881 5.625565 5.197646 5.692968 5.685308 6.565651 6.968357 0.000000 3.949636 1.727215 5.024345 4.969830 6.461743 7.236942 8.498068 4.322656 5.476057 5.348474 5.181574 5.062568 2.793356 5.816208 2.386768 2.381547 7.291344 1.383591 1.383034 7.328995 0.000000 6.467381 10.072903 4.421723 4.029505 2.056509 1.306219 1.345955 4.230609 4.997872 4.831810 6.498070 3.444009 5.666316 7.138129 6.568416 6.368877 7.148772 7.882278 7.713185 2.062307 8.372674 0.000000 4.782513 8.167690 2.033457 2.994770 3.969604 4.603232 4.357283 3.073743 1.092620 2.176492 2.155379 4.087773 4.128659 2.820543 4.799697 4.950432 2.810147 5.996350 6.119499 3.800415 6.554688 4.756605 0.000000 5.199592 6.355287 3.043611 2.080162 4.779012 5.109552 6.079620 2.836700 2.190410 1.095546 2.561880 4.253656 3.082665 4.075256 4.180761 2.987649 4.921710 4.967821 4.003357 5.410584 4.876628 5.853148 2.979366 0.000000 5.912353 7.964987 3.119018 2.044340 4.163847 4.221007 4.934260 3.134893 2.202350 1.089085 3.259926 4.203717 4.082813 4.589877 5.253929 4.269609 4.937436 6.299270 5.494281 4.599468 6.384237 4.665269 2.351930 1.771250 0.000000 3.827512 5.540229 2.731258 3.488120 5.426417 6.253465 6.722081 3.184371 2.143645 2.727456 1.094450 4.653225 2.910107 2.154812 3.172799 3.395261 3.487685 3.816739 4.008352 5.755641 4.175816 6.925841 3.053872 2.406988 3.634596 0.000000 5.215196 7.197340 3.358338 4.006604 5.942457 6.602252 6.756868 4.113809 2.116213 2.758557 1.095406 5.554052 4.351107 2.152805 4.813218 4.781524 2.792175 5.562133 5.535969 6.045849 5.873387 7.017743 2.466955 2.586681 3.194581 1.749960 0.000000 4.095921 6.563418 3.328191 2.656301 2.058877 2.541821 4.204598 2.158048 4.365798 4.023326 5.451193 1.088244 2.726562 6.241185 3.569645 3.278340 7.034270 4.624492 4.399953 3.312224 4.958744 3.765503 4.959055 4.572378 4.626742 5.258068 6.250169 0.000000 2.758189 6.617911 2.691323 3.319267 2.065324 3.233612 3.941946 2.163147 4.063871 4.361122 4.992973 1.088316 2.740512 5.368291 2.983268 3.869778 6.097221 4.207883 4.884336 2.719942 5.009407 4.085003 4.575246 4.999365 5.094168 4.913591 5.964448 1.753839 0.000000 2.991795 6.760748 2.742714 4.713363 5.394611 6.530000 6.254933 3.864987 2.832091 4.231760 2.152873 4.851172 3.957617 1.092007 3.599834 5.051857 2.153164 4.451207 5.705644 5.208942 5.430774 6.917425 3.191117 4.473896 5.014997 2.495573 3.055445 5.768760 4.673356 0.000000 4.440808 6.959287 3.986940 5.527986 6.799435 7.803097 7.626579 4.991652 3.477817 4.673627 2.132024 6.232455 4.886663 1.092560 4.619347 5.649920 2.143621 5.148990 6.103816 6.687211 5.860060 8.199616 3.812650 4.595089 5.357397 2.412241 2.475334 7.060094 6.208012 1.743672 0.000000 4.876611 4.817826 3.851096 2.363908 4.610174 4.878840 6.545320 2.705576 3.981838 3.002523 4.456335 3.581361 2.142023 5.726562 3.362945 1.080736 6.863847 3.841857 2.120575 5.709866 3.352792 6.040899 4.940690 2.648385 3.761392 3.822710 4.902890 3.287131 4.263260 5.666680 6.196165 0.000000 5.342366 9.117961 4.533842 6.424169 6.903196 7.908870 7.035149 5.875766 4.148918 5.616530 3.495898 6.788747 6.303930 2.166061 6.103480 7.334882 1.090576 6.941336 8.059787 6.323240 7.865637 7.921576 3.839070 5.954994 6.019396 4.301456 3.762575 7.802964 6.691692 2.514009 2.449491 7.775937 0.000000 4.963392 9.021751 3.318494 5.092301 5.414647 6.311260 5.400880 4.694627 2.903964 4.353629 2.891368 5.521918 5.479864 2.183352 5.604009 6.535775 1.090854 6.693434 7.501141 4.798514 7.552768 6.245260 2.310143 4.938914 4.624775 3.891407 3.239671 6.550232 5.595949 2.506834 3.067820 6.808517 1.753520 0.000000 5.955104 9.142145 4.345329 5.758725 6.756471 7.546016 6.890515 5.591027 3.442179 4.670717 2.793382 6.713329 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6.776435 2.533019 3.949872 3.313411 4.277986 3.468758 1.398244 5.359440 2.388186 0.000000 5.135735 8.866266 3.691070 5.462660 6.035267 6.920368 6.143696 5.053759 3.142938 4.593895 2.574231 6.030456 5.636851 1.531201 5.684135 6.611825 0.000000 2.681039 2.718922 4.353872 4.867399 5.906089 6.935220 7.829049 3.878454 5.076559 5.241172 4.848516 4.527981 2.442933 5.215952 1.392780 2.775971 6.648196 0.000000 4.545068 2.729903 4.773067 4.132193 6.029419 6.656378 8.101042 3.834824 5.095507 4.538272 5.104680 4.678387 2.442943 6.078789 2.781568 1.390218 7.468474 2.422468 0.000000 4.657216 9.069637 3.040380 3.795652 1.343722 2.210348 1.326767 3.283868 4.007711 4.512451 5.297789 2.510335 4.652127 5.504703 5.183970 5.745868 5.521729 6.557848 7.015428 0.000000 3.983315 1.761756 5.056814 4.995380 6.505695 7.342821 8.543431 4.340003 5.550823 5.352203 5.332128 5.092259 2.800087 5.993736 2.392090 2.387343 7.462676 1.388383 1.388390 7.343081 0.000000 6.488013 10.210427 4.416191 4.128800 2.094212 1.320722 1.362957 4.287040 4.978912 4.934455 6.467502 3.494478 5.746148 7.002813 6.624714 6.490345 6.923219 7.955996 7.841126 2.099294 8.472353 0.000000 4.897245 8.277529 2.042961 2.969962 3.908586 4.476039 4.295517 3.076717 1.090802 2.181257 2.170359 4.069731 4.169138 2.835847 4.879506 4.971608 2.831462 6.087945 6.163067 3.788276 6.624060 4.634808 0.000000 5.198161 6.319084 3.021042 2.085433 4.825879 5.178571 6.193946 2.810174 2.191622 1.094184 2.593100 4.244393 3.030195 4.104287 4.133578 2.915684 4.983669 4.915265 3.932177 5.493704 4.809329 5.963624 3.010277 0.000000 6.006383 7.972948 3.170041 2.052447 4.276800 4.300545 5.144934 3.169483 2.209493 1.088638 3.263182 4.255785 4.096170 4.605178 5.287082 4.237519 4.971815 6.319058 5.458134 4.794260 6.369137 4.815246 2.372384 1.785612 0.000000 3.918266 5.725111 2.717104 3.550722 5.448623 6.288726 6.702679 3.241494 2.134389 2.727706 1.095344 4.712694 3.023446 2.163823 3.296219 3.521956 3.506033 3.964689 4.159066 5.745491 4.332116 6.937088 3.054992 2.396376 3.617509 0.000000 5.340254 7.393830 3.378675 4.078619 5.965303 6.605222 6.740379 4.187662 2.125615 2.797413 1.097333 5.617001 4.471076 2.168907 4.950516 4.905359 2.818591 5.721792 5.683616 6.058989 6.033821 7.000996 2.491669 2.676853 3.205279 1.763296 0.000000 4.180316 6.665125 3.341945 2.626318 2.073290 2.583479 4.240891 2.152313 4.375705 4.016912 5.508867 1.088097 2.763889 6.269253 3.629135 3.320352 7.018164 4.697566 4.458849 3.334339 5.024548 3.818312 4.904293 4.533646 4.613144 5.337879 6.309835 0.000000 2.783688 6.639121 2.728825 3.334329 2.069361 3.272728 3.960778 2.162166 4.119542 4.396494 5.055931 1.087732 2.725060 5.396014 2.973415 3.860727 6.109107 4.202227 4.878764 2.719605 4.998397 4.129382 4.597886 4.969373 5.154647 4.964818 6.033437 1.769969 0.000000 3.086676 6.963586 2.677942 4.708469 5.280103 6.412866 6.046641 3.856216 2.816446 4.215918 2.153141 4.825322 4.017470 1.094768 3.713852 5.123263 2.162812 4.610640 5.822703 5.034356 5.580976 6.749398 3.184492 4.448586 5.006747 2.487463 3.064084 5.770304 4.668764 0.000000 4.534112 7.230686 3.962907 5.582123 6.741991 7.742670 7.466116 5.036376 3.486365 4.701195 2.143425 6.257559 5.001687 1.095137 4.767623 5.790195 2.156007 5.352271 6.294362 6.566834 6.076378 8.082039 3.834707 4.639729 5.377008 2.432309 2.496579 7.114418 6.238961 1.753173 0.000000 4.916252 4.865479 3.842333 2.343709 4.672417 4.993658 6.644842 2.692136 3.979741 2.957181 4.524130 3.595673 2.138594 5.789410 3.369194 1.081563 6.909566 3.857528 2.135837 5.774012 3.366242 6.171939 4.910582 2.565930 3.686420 3.911519 4.987659 3.303548 4.246223 5.691639 6.294925 0.000000 5.428936 9.363771 4.492643 6.427995 6.737658 7.702879 6.721561 5.875555 4.154122 5.640684 3.515466 6.739619 6.378303 2.175888 6.224358 7.427415 1.093940 7.117392 8.205301 6.092073 8.044847 7.637507 3.855434 6.011896 6.053403 4.322564 3.797666 7.766076 6.671622 2.522068 2.468038 7.819312 0.000000 5.081090 9.201572 3.286216 5.062255 5.256191 6.088997 5.130320 4.680681 2.890928 4.350666 2.890689 5.468155 5.530200 2.187446 5.709323 6.582347 1.093746 6.833992 7.588833 4.615555 7.677023 5.966213 2.303194 4.963823 4.635289 3.887922 3.243679 6.485922 5.591277 2.512480 3.077607 6.799274 1.763529 0.000000 6.078817 9.381515 4.351678 5.805037 6.679093 7.417896 6.708842 5.638872 3.467923 4.727831 2.814297 6.723933 6.237377 2.179131 6.424943 7.055768 1.095242 7.339872 7.906376 6.221908 8.013790 7.386402 3.054970 5.041195 4.924862 3.797359 2.615111 7.657754 6.932729 3.078711 2.540396 7.239060 1.768787 1.767686 0.000000 2.784976 2.860369 5.046564 5.841896 6.621657 7.738964 8.449811 4.749453 5.822923 6.170011 5.452080 5.285611 3.419680 5.549929 2.153355 3.857335 6.969202 1.081376 3.403049 7.142856 2.153499 8.698389 6.785446 5.869033 7.257132 4.604545 6.349637 5.522767 4.781469 4.846722 5.562739 4.938893 7.285859 7.224270 7.724001 0.000000 5.626809 2.879778 5.679004 4.731243 6.816702 7.292260 8.893442 4.686257 5.850983 5.085220 5.850514 5.514044 3.419994 6.933393 3.863565 2.153300 8.312035 3.403915 1.082004 7.877014 2.154449 8.511777 6.903501 4.358614 5.887236 4.897522 6.286333 5.161111 5.811767 6.775976 7.098357 2.466562 9.090347 8.454908 8.657519 4.298773 0.000000 4.029609 8.872396 2.893296 4.244198 2.129452 3.236312 2.152938 3.437249 3.990705 4.809052 5.057214 2.828157 4.629802 4.983676 4.884523 5.879278 4.991573 6.241122 7.056709 1.077709 7.189459 3.156152 3.806625 5.719441 5.237639 5.511649 5.910009 3.802694 2.675313 4.379953 6.009701 6.088950 5.416482 4.132752 5.821085 6.692224 8.002200 0.000000 7.559888 11.121033 5.383973 4.870786 3.134563 2.099189 2.153945 5.227641 5.787593 5.608874 7.293427 4.483921 6.683376 7.885013 7.634414 7.314694 7.709247 8.948930 8.671957 3.140883 9.390951 1.078777 5.359033 6.631112 5.308908 7.800764 7.723016 4.673902 5.165128 7.710593 8.965528 6.882604 8.440940 6.728313 8.076005 9.723585 9.268047 4.169217 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3571693 0.1564731 0.1368430 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= 616 615 616 616 616 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 2168.5149584458 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 -0.0478463103 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 2176.1203244918 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 -0.0487544520 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 2175.1913472651 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 -0.0483454346 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 2171.4611945440 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 -0.0481003076 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 2172.1751023342 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 -0.0481883210 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 2172.3211435830 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 -0.0482304158 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 2172.4737590855 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 -0.0482382855 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 2172.4628483136 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 -0.0482271273 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 2172.2119540165 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 -0.0481886951 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 2171.9565439366 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 -0.0481570266 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 2171.6448261093 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 -0.0481145830 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 2171.4873826109 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 -0.0480932681 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 2171.5193511718 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 -0.0480985169 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 2171.4106987927 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 -0.0480848977 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 2171.3732153926 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 -0.0480789205 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 2171.8226074385 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 -0.0481375087 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 2171.3739673609 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 -0.0480820621 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 2171.3645571010 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 -0.0480809674 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 2171.6775189375 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 -0.0481195204 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 2171.3716198503 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 -0.0480818633 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= 2.21D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.85D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.72737607855 -1816.94510480503 -0.217728726479 -1817.23411369837 -0.289008893345 -1817.24867628225 -0.014562583876 -1817.25894148795 -0.010265205700 -1817.25931172420 -0.000370236250 -1817.25935177770 -0.000040053496 -1817.25935457375 -0.000002796058 -1817.25935483158 -0.000000257823 -1817.25935485876 -0.000000027183 -1817.25935486133 -0.000000002567 -1817.25935486193 -0.000000000604 -1817.25935486199 -0.000000000057 -1817.25935486193 0.000000000056 -1817.25935486196 -0.000000000031 -1817.25935486 15 1.812079753982e+03 -8.660482697366e+03 2.839035436748e+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. -1.57421890e+00 9.02053238e-01 -7.66081982e-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 -0.004810206 0.003174317 0.014771921 0.000468604 -0.015439305 -0.001704838 -0.005303844 0.004448982 0.013930665 0.010931325 0.006485548 -0.009916854 -0.002911125 -0.011257015 0.005683236 0.013124073 -0.000836194 -0.013792152 -0.004687621 0.013938458 0.005193341 0.010574341 -0.009609935 0.005299973 -0.010167375 0.004326698 -0.008210260 -0.009717620 0.002009871 -0.009558930 -0.001292787 -0.003472562 -0.002451787 0.005104608 -0.006363561 0.003693712 0.000947963 -0.000794637 -0.001025822 -0.000699409 -0.002203509 0.001611919 0.001858361 -0.002308059 -0.005231924 0.001804749 0.001778255 -0.004579706 -0.002064990 0.002899600 0.001895614 -0.001459694 -0.003535301 0.003372387 0.001815068 -0.000443307 -0.004677553 -0.009643881 -0.007446034 0.011805233 -0.000505083 0.007840313 0.001215513 0.005163596 0.016915802 -0.006657610 0.001150004 -0.000449673 0.000921640 0.001206106 -0.001114096 0.001326789 0.001046277 0.000993516 0.000387133 0.001839871 -0.000046582 0.000519868 -0.000798269 0.000990383 -0.001196467 -0.000846957 -0.000058620 -0.002053736 -0.001768447 0.000336996 -0.000198166 0.001786725 -0.000028727 0.001006351 -0.001283264 -0.001489887 -0.000336367 -0.000628004 0.001923774 0.000252730 -0.001480829 -0.000565106 0.001913162 0.001823395 0.001250780 0.000142013 -0.001126676 0.000402906 -0.002167087 -0.000047395 -0.000327430 0.000383017 0.000263132 -0.001024461 -0.000705374 0.000054299 -0.001301135 -0.000527404 0.000280977 0.000398941 -0.000334181 0.016915802 0.005381061 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26395007225 -1817.26411338302 -0.000163310769 -1817.26411442703 -0.000001044010 -1817.26411479239 -0.000000365354 -1817.26411484194 -0.000000049558 -1817.26411485327 -0.000000011331 -1817.26411485384 -0.000000000565 -1817.26411485413 -0.000000000294 -1817.26411485395 0.000000000187 -1817.26411485386 0.000000000084 -1817.26411485 10 1.811341481778e+03 -8.618487557972e+03 2.818551426214e+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) PT179251S Wed Sep 8 17:41:43 2021 -1.56819551e+00 9.16136192e-01 -8.99226865e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2641149 7.87E-9 3.115E-6 6.3097187,-16.5730957,10.263377,-5.8382789,3.9524247,-5.2637944 C01 [X(C15H17Cl2N3O2)] -0.9476842 -1.4585847 -1.0399889 -0.000003781 -0.000001367 -0.000001695 0.000002474 0.000001480 -0.000000303 -0.000001406 -0.000000744 -0.000002883 0.000002053 0.000002742 -0.000000196 -0.000001061 0.000002799 0.000005655 -0.000000961 -0.000001793 0.000007685 -0.000002267 -0.000001833 0.000005275 0.000000056 -0.000002376 0.000006416 0.000000551 0.000000151 -0.000000800 0.000006165 0.000000662 0.000000214 0.000001133 0.000000739 -0.000005331 -0.000001761 -0.000001901 0.000003812 0.000000470 0.000002278 0.000001233 -0.000001805 -0.000002275 -0.000005904 -0.000001892 0.000000716 0.000000837 0.000003218 -0.000000260 0.000001687 -0.000002543 0.000000028 -0.000005925 -0.000000720 -0.000000638 -0.000000351 0.000003576 0.000001458 0.000001386 -0.000004832 0.000000472 0.000001923 0.000001721 0.000000372 0.000001060 -0.000003201 0.000001225 0.000006383 0.000001030 0.000000037 -0.000001743 0.000004984 0.000000957 -0.000000770 0.000004533 0.000000947 0.000000504 0.000001937 0.000000109 -0.000003779 0.000002911 -0.000000131 -0.000005467 -0.000000964 0.000000968 0.000005447 -0.000003083 -0.000000299 0.000004385 -0.000001803 -0.000001287 -0.000004460 -0.000000540 -0.000000504 -0.000007222 0.000004809 0.000001467 0.000002879 -0.000003539 -0.000001886 -0.000008523 -0.000002788 -0.000001540 -0.000004835 -0.000000170 -0.000000931 -0.000007777 -0.000001773 -0.000000595 -0.000001048 0.000005366 0.000001503 0.000001973 -0.000004998 -0.000001065 0.000002637 -0.000001097 0.000000314 0.000007619 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-CIBELES2-329 PAULAPLA Optimization propiconazole_RR CONF94 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_RR CONF94 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_RR/water/CONF94/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 1.7661 1.7618 1.4136 1.4541 1.4147 1.4397 1.3628 1.4516 1.3437 1.3207 1.3268 1.363 1.5369 1.541 1.5398 1.5226 1.0908 1.0942 1.0886 1.5339 1.0953 1.0973 1.0881 1.0877 1.4011 1.3982 1.5312 1.0948 1.0951 1.3928 1.3902 1.0816 1.0939 1.0937 1.0952 1.3884 1.0814 1.3884 1.082 1.0777 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 39 108.8007 106.5756 122.4667 109.503 127.761 102.5811 102.602 105.3396 109.8881 111.811 108.307 111.2734 110.0722 103.4581 111.1722 105.909 113.68 110.8734 111.2183 104.3021 110.0269 107.7296 111.4975 113.2908 109.7757 114.4782 108.1209 107.3357 109.6394 109.9219 107.0612 112.3007 108.595 108.3054 108.9556 109.7489 108.8724 123.9314 118.9601 117.106 114.2474 108.8398 108.0682 109.7819 109.2277 106.3693 122.41 115.6418 121.9449 122.3482 118.619 119.0303 110.8653 111.8031 111.0456 107.4363 107.7955 107.7117 118.6564 120.4757 120.8678 118.4508 120.6408 120.9081 110.4211 122.7666 126.8081 118.859 119.6619 121.4785 114.8872 121.7279 123.3836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28.2514 144.7135 -92.7466 -10.495 111.8861 -127.185 -35.2535 -152.79 86.0953 28.0125 -91.6867 148.6695 175.1493 0.6849 -93.5574 27.0015 145.0859 79.8381 -159.6031 -41.5187 -0.7797 179.9128 -174.8709 5.8216 -0.3891 179.2052 0.5006 179.7733 -0.0557 -179.6424 -53.4109 -173.7613 67.1154 61.1717 -59.1787 -178.3019 -176.9736 62.6761 -56.4472 -48.0181 132.5647 -165.5077 15.0751 74.4167 -105.0005 -10.5799 108.1217 -127.445 -131.2744 -12.5728 111.8605 102.5552 -138.7431 -14.3099 58.6711 -63.8461 -179.0314 174.9273 52.4101 -62.7752 -59.0845 178.3983 63.2131 62.3455 -60.7394 -175.8608 -175.9651 60.95 -54.1715 -58.5341 178.381 63.2595 -1.4443 179.2439 177.9829 -1.329 -179.301 0.1157 1.2422 -179.3411 175.6377 -64.5036 55.8285 -61.7891 58.0696 178.4017 54.4832 174.342 -65.3259 -178.8687 1.0116 0.4868 -179.6328 -0.3109 179.5156 -179.7253 0.1012 -179.7676 0.5127 0.3525 -179.3671 179.6832 -0.5993 -0.1427 179.5747 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00059 0.00193 0.00270 0.00282 0.00382 0.00416 0.00721 0.00736 0.01156 0.01492 0.01715 0.01804 0.02102 0.02369 0.02453 0.02539 0.02714 0.02994 0.03362 0.03647 0.03648 0.03668 0.03793 0.03864 0.04012 0.04199 0.04504 0.04580 0.04816 0.04963 0.05102 0.05128 0.05795 0.06169 0.06842 0.07115 0.07252 0.07350 0.08265 0.08551 0.09275 0.10476 0.10566 0.10755 0.11130 0.11309 0.11440 0.11696 0.11827 0.11950 0.11954 0.12269 0.13707 0.14347 0.14774 0.15250 0.15404 0.15750 0.17476 0.18178 0.19238 0.19934 0.20525 0.21298 0.21408 0.22140 0.22349 0.22490 0.23618 0.24417 0.24810 0.25218 0.25290 0.25843 0.27738 0.28671 0.28782 0.29276 0.30692 0.31638 0.32160 0.32391 0.32635 0.32888 0.33041 0.33191 0.33327 0.33804 0.34059 0.34091 0.34237 0.34781 0.35130 0.35250 0.35888 0.36317 0.36430 0.36990 0.37091 0.37348 0.37763 0.38222 0.39589 0.41722 0.42669 0.44972 0.46393 0.48624 0.49800 0.50871 0.54766 Angle between quadratic step and forces= 75.50 degrees. 1 2 0.00007141 0.00000000 0.00000000 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 3.33749 3.32924 2.67134 2.74779 2.67342 2.72069 2.57537 2.74318 2.53927 2.49580 2.50723 2.57561 2.90431 2.91199 2.90987 2.87734 2.06132 2.06771 2.05723 2.89870 2.06990 2.07366 2.05621 2.05551 2.64769 2.64230 2.89355 2.06881 2.06951 2.63197 2.62713 2.04386 2.06725 2.06688 2.06971 2.62366 2.04351 2.62368 2.04469 2.03657 2.03859 1.89893 1.86010 2.13745 1.91119 2.22985 1.79038 1.79074 1.83852 1.91791 1.95147 1.89031 1.94209 1.92112 1.80568 1.94032 1.84846 1.98409 1.93511 1.94113 1.82042 1.92033 1.88024 1.94600 1.97730 1.91595 1.99802 1.88707 1.87336 1.91357 1.91850 1.86857 1.96002 1.89534 1.89029 1.90163 1.91548 1.90018 2.16301 2.07625 2.04389 1.99399 1.89961 1.88615 1.91606 1.90638 1.85649 2.13646 2.01833 2.12834 2.13538 2.07029 2.07747 1.93497 1.95133 1.93811 1.87512 1.88139 1.87992 2.07095 2.10270 2.10954 2.06736 2.10558 2.11024 1.92721 2.14268 2.21322 2.07448 2.08849 2.12020 2.00516 2.12455 2.15345 0.49308 2.52573 -1.61873 -0.18317 1.95278 -2.21980 -0.61529 -2.66669 1.50265 0.48891 -1.60024 2.59477 3.05693 0.01195 -1.63288 0.47127 2.53223 1.39344 -2.78560 -0.72464 -0.01361 3.14007 -3.05207 0.10161 -0.00679 3.12772 0.00874 3.13764 -0.00097 -3.13535 -0.93220 -3.03271 1.17139 1.06765 -1.03286 -3.11196 -3.08877 1.09390 -0.98519 -0.83807 2.31369 -2.88865 0.26311 1.29882 -1.83260 -0.18465 1.88708 -2.22433 -2.29117 -0.21944 1.95233 1.78993 -2.42152 -0.24975 1.02400 -1.11432 -3.12469 3.05306 0.91473 -1.09563 -1.03122 3.11364 1.10328 1.08813 -1.06010 -3.06935 -3.07117 1.06378 -0.94547 -1.02161 3.11334 1.10409 -0.02521 3.12840 3.10639 -0.02319 -3.12939 0.00202 0.02168 -3.13009 3.06546 -1.12580 0.97439 -1.07842 1.01351 3.11370 0.95091 3.04284 -1.14015 -3.12185 0.01766 0.00850 -3.13518 -0.00543 3.13314 -3.13680 0.00177 -3.13754 0.00895 0.00615 -3.13055 3.13606 -0.01046 -0.00249 3.13417 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00006 -0.00008 -0.00007 -0.00009 -0.00011 -0.00010 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00007 -0.00005 -0.00006 -0.00007 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00006 -0.00008 -0.00007 -0.00009 -0.00011 -0.00010 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00007 -0.00005 -0.00006 -0.00007 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 3.33748 3.32923 2.67134 2.74778 2.67343 2.72068 2.57536 2.74319 2.53927 2.49581 2.50722 2.57561 2.90431 2.91198 2.90987 2.87735 2.06132 2.06771 2.05723 2.89871 2.06990 2.07366 2.05621 2.05552 2.64769 2.64230 2.89355 2.06881 2.06951 2.63197 2.62713 2.04386 2.06725 2.06688 2.06971 2.62366 2.04350 2.62368 2.04469 2.03657 2.03859 1.89894 1.86009 2.13744 1.91119 2.22986 1.79038 1.79074 1.83852 1.91792 1.95147 1.89031 1.94209 1.92113 1.80568 1.94031 1.84846 1.98410 1.93511 1.94113 1.82042 1.92033 1.88024 1.94600 1.97730 1.91595 1.99802 1.88706 1.87337 1.91356 1.91850 1.86857 1.96001 1.89533 1.89029 1.90163 1.91549 1.90019 2.16300 2.07625 2.04389 1.99399 1.89961 1.88615 1.91606 1.90638 1.85650 2.13646 2.01833 2.12834 2.13538 2.07029 2.07747 1.93496 1.95133 1.93811 1.87512 1.88139 1.87993 2.07094 2.10270 2.10954 2.06736 2.10558 2.11024 1.92721 2.14268 2.21322 2.07448 2.08849 2.12020 2.00516 2.12455 2.15345 0.49308 2.52571 -1.61873 -0.18316 1.95280 -2.21978 -0.61530 -2.66670 1.50263 0.48893 -1.60021 2.59479 3.05691 0.01196 -1.63295 0.47118 2.53215 1.39335 -2.78571 -0.72474 -0.01362 3.14007 -3.05206 0.10164 -0.00679 3.12772 0.00875 3.13763 -0.00098 -3.13535 -0.93221 -3.03270 1.17138 1.06762 -1.03287 -3.11197 -3.08880 1.09390 -0.98520 -0.83806 2.31370 -2.88864 0.26312 1.29884 -1.83258 -0.18468 1.88706 -2.22436 -2.29119 -0.21945 1.95231 1.78990 -2.42155 -0.24978 1.02394 -1.11438 -3.12474 3.05298 0.91467 -1.09570 -1.03128 3.11359 1.10322 1.08811 -1.06012 -3.06937 -3.07121 1.06375 -0.94550 -1.02165 3.11330 1.10405 -0.02523 3.12839 3.10637 -0.02320 -3.12938 0.00203 0.02169 -3.13008 3.06540 -1.12586 0.97433 -1.07849 1.01344 3.11363 0.95085 3.04278 -1.14021 -3.12184 0.01766 0.00850 -3.13519 -0.00543 3.13313 -3.13680 0.00176 -3.13754 0.00895 0.00616 -3.13054 3.13607 -0.01046 -0.00249 3.13417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000347 0.000071 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.667507e-10 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 1.7661 1.7618 1.4136 1.4541 1.4147 1.4397 1.3628 1.4516 1.3437 1.3207 1.3268 1.363 1.5369 1.541 1.5398 1.5226 1.0908 1.0942 1.0886 1.5339 1.0953 1.0973 1.0881 1.0877 1.4011 1.3982 1.5312 1.0948 1.0951 1.3928 1.3902 1.0816 1.0939 1.0937 1.0952 1.3884 1.0814 1.3884 1.082 1.0777 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 39 108.8007 106.5756 122.4667 109.503 127.761 102.5811 102.602 105.3396 109.8881 111.811 108.307 111.2734 110.0722 103.4581 111.1722 105.909 113.68 110.8734 111.2183 104.3021 110.0269 107.7296 111.4975 113.2908 109.7757 114.4782 108.1209 107.3357 109.6394 109.9219 107.0612 112.3007 108.595 108.3054 108.9556 109.7489 108.8724 123.9314 118.9601 117.106 114.2474 108.8398 108.0682 109.7819 109.2277 106.3693 122.41 115.6418 121.9449 122.3482 118.619 119.0303 110.8653 111.8031 111.0456 107.4363 107.7955 107.7117 118.6564 120.4757 120.8678 118.4508 120.6408 120.9081 110.4211 122.7666 126.8081 118.859 119.6619 121.4785 114.8872 121.7279 123.3836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28.2514 144.7135 -92.7466 -10.495 111.8861 -127.185 -35.2535 -152.79 86.0953 28.0125 -91.6867 148.6695 175.1493 0.6849 -93.5574 27.0015 145.0859 79.8381 -159.6031 -41.5187 -0.7797 179.9128 -174.8709 5.8216 -0.3891 179.2052 0.5006 179.7733 -0.0557 -179.6424 -53.4109 -173.7613 67.1154 61.1717 -59.1787 -178.3019 -176.9736 62.6761 -56.4472 -48.0181 132.5647 -165.5077 15.0751 74.4167 -105.0005 -10.5799 108.1217 -127.445 -131.2744 -12.5728 111.8605 102.5552 -138.7431 -14.3099 58.6711 -63.8461 -179.0314 174.9273 52.4101 -62.7752 -59.0845 178.3983 63.2131 62.3455 -60.7394 -175.8608 -175.9651 60.95 -54.1715 -58.5341 178.381 63.2595 -1.4443 179.2439 177.9829 -1.329 -179.301 0.1157 1.2422 -179.3411 175.6377 -64.5036 55.8285 -61.7891 58.0696 178.4017 54.4832 174.342 -65.3259 -178.8687 1.0116 0.4868 -179.6328 -0.3109 179.5156 -179.7253 0.1012 -179.7676 0.5127 0.3525 -179.3671 179.6832 -0.5993 -0.1427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2171.3716198503 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 -0.0480818633 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.380734 0.000000 3.037054 6.773646 0.000000 4.595317 6.705711 2.248955 0.000000 4.489216 8.234897 2.835551 2.877455 0.000000 5.790554 9.057926 3.850758 3.174947 1.362826 0.000000 5.973496 10.285943 4.085119 4.510004 2.193173 2.262085 0.000000 3.215076 6.101646 1.413614 1.414712 2.482433 3.346630 4.337281 0.000000 4.203634 7.196317 1.454066 2.353558 3.840362 4.529559 4.758221 2.331843 0.000000 4.998668 6.985167 2.351085 1.439728 3.927796 4.252720 5.135129 2.288306 1.539836 0.000000 4.251574 6.785944 2.456005 3.569666 5.204766 6.008330 6.130868 3.357488 1.522625 2.563745 0.000000 3.484483 6.804921 2.416301 2.393610 1.451631 2.467486 3.601620 1.536897 3.607686 3.597511 4.752429 0.000000 2.781154 4.561789 2.447763 2.440871 3.824609 4.699177 5.798332 1.540957 3.186857 3.063036 3.612544 2.522344 0.000000 4.061596 7.350047 3.003247 4.755106 5.724846 6.711623 6.376037 4.203223 2.570372 3.945799 1.533928 5.360912 4.439256 0.000000 1.766123 4.011787 3.024147 3.755224 4.582161 5.667259 6.451598 2.597686 3.926304 4.214198 3.975051 3.264825 1.401099 4.373783 0.000000 4.048539 4.015153 3.593956 2.753154 4.739533 5.329407 6.776435 2.533019 3.949872 3.313411 4.277986 3.468758 1.398244 5.359440 2.388186 0.000000 5.135735 8.866266 3.691070 5.462660 6.035267 6.920368 6.143696 5.053759 3.142938 4.593895 2.574231 6.030456 5.636851 1.531201 5.684135 6.611825 0.000000 2.681039 2.718922 4.353872 4.867399 5.906089 6.935220 7.829049 3.878454 5.076559 5.241172 4.848516 4.527981 2.442933 5.215952 1.392780 2.775971 6.648196 0.000000 4.545068 2.729903 4.773067 4.132193 6.029419 6.656378 8.101042 3.834824 5.095507 4.538272 5.104680 4.678387 2.442943 6.078789 2.781568 1.390218 7.468474 2.422468 0.000000 4.657216 9.069637 3.040380 3.795652 1.343722 2.210348 1.326767 3.283868 4.007711 4.512451 5.297789 2.510335 4.652127 5.504703 5.183970 5.745868 5.521729 6.557848 7.015428 0.000000 3.983315 1.761756 5.056814 4.995380 6.505695 7.342821 8.543431 4.340003 5.550823 5.352203 5.332128 5.092259 2.800087 5.993736 2.392090 2.387343 7.462676 1.388383 1.388390 7.343081 0.000000 6.488013 10.210427 4.416191 4.128800 2.094212 1.320722 1.362957 4.287040 4.978912 4.934455 6.467502 3.494478 5.746148 7.002813 6.624714 6.490345 6.923219 7.955996 7.841126 2.099294 8.472353 0.000000 4.897245 8.277529 2.042961 2.969962 3.908586 4.476039 4.295517 3.076717 1.090802 2.181257 2.170359 4.069731 4.169138 2.835847 4.879506 4.971608 2.831462 6.087945 6.163067 3.788276 6.624060 4.634808 0.000000 5.198161 6.319084 3.021042 2.085433 4.825879 5.178571 6.193946 2.810174 2.191622 1.094184 2.593100 4.244393 3.030195 4.104287 4.133578 2.915684 4.983669 4.915265 3.932177 5.493704 4.809329 5.963624 3.010277 0.000000 6.006383 7.972948 3.170041 2.052447 4.276800 4.300545 5.144934 3.169483 2.209493 1.088638 3.263182 4.255785 4.096170 4.605178 5.287082 4.237519 4.971815 6.319058 5.458134 4.794260 6.369137 4.815246 2.372384 1.785612 0.000000 3.918266 5.725111 2.717104 3.550722 5.448623 6.288726 6.702679 3.241494 2.134389 2.727706 1.095344 4.712694 3.023446 2.163823 3.296219 3.521956 3.506033 3.964689 4.159066 5.745491 4.332116 6.937088 3.054992 2.396376 3.617509 0.000000 5.340254 7.393830 3.378675 4.078619 5.965303 6.605222 6.740379 4.187662 2.125615 2.797413 1.097333 5.617001 4.471076 2.168907 4.950516 4.905359 2.818591 5.721792 5.683616 6.058989 6.033821 7.000996 2.491669 2.676853 3.205279 1.763296 0.000000 4.180316 6.665125 3.341945 2.626318 2.073290 2.583479 4.240891 2.152313 4.375705 4.016912 5.508867 1.088097 2.763889 6.269253 3.629135 3.320352 7.018164 4.697566 4.458849 3.334339 5.024548 3.818312 4.904293 4.533646 4.613144 5.337879 6.309835 0.000000 2.783688 6.639121 2.728825 3.334329 2.069361 3.272728 3.960778 2.162166 4.119542 4.396494 5.055931 1.087732 2.725060 5.396014 2.973415 3.860727 6.109107 4.202227 4.878764 2.719605 4.998397 4.129382 4.597886 4.969373 5.154647 4.964818 6.033437 1.769969 0.000000 3.086676 6.963586 2.677942 4.708469 5.280103 6.412866 6.046641 3.856216 2.816446 4.215918 2.153141 4.825322 4.017470 1.094768 3.713852 5.123263 2.162812 4.610640 5.822703 5.034356 5.580976 6.749398 3.184492 4.448586 5.006747 2.487463 3.064084 5.770304 4.668764 0.000000 4.534112 7.230686 3.962907 5.582123 6.741991 7.742670 7.466116 5.036376 3.486365 4.701195 2.143425 6.257559 5.001687 1.095137 4.767623 5.790195 2.156007 5.352271 6.294362 6.566834 6.076378 8.082039 3.834707 4.639729 5.377008 2.432309 2.496579 7.114418 6.238961 1.753173 0.000000 4.916252 4.865479 3.842333 2.343709 4.672417 4.993658 6.644842 2.692136 3.979741 2.957181 4.524130 3.595673 2.138594 5.789410 3.369194 1.081563 6.909566 3.857528 2.135837 5.774012 3.366242 6.171939 4.910582 2.565930 3.686420 3.911519 4.987659 3.303548 4.246223 5.691639 6.294925 0.000000 5.428936 9.363771 4.492643 6.427995 6.737658 7.702879 6.721561 5.875555 4.154122 5.640684 3.515466 6.739619 6.378303 2.175888 6.224358 7.427415 1.093940 7.117392 8.205301 6.092073 8.044847 7.637507 3.855434 6.011896 6.053403 4.322564 3.797666 7.766076 6.671622 2.522068 2.468038 7.819312 0.000000 5.081090 9.201572 3.286216 5.062255 5.256191 6.088997 5.130320 4.680681 2.890928 4.350666 2.890689 5.468155 5.530200 2.187446 5.709323 6.582347 1.093746 6.833992 7.588833 4.615555 7.677023 5.966213 2.303194 4.963823 4.635289 3.887922 3.243679 6.485922 5.591277 2.512480 3.077607 6.799274 1.763529 0.000000 6.078817 9.381515 4.351678 5.805037 6.679093 7.417896 6.708842 5.638872 3.467923 4.727831 2.814297 6.723933 6.237377 2.179131 6.424943 7.055768 1.095242 7.339872 7.906376 6.221908 8.013790 7.386402 3.054970 5.041195 4.924862 3.797359 2.615111 7.657754 6.932729 3.078711 2.540396 7.239060 1.768787 1.767686 0.000000 2.784976 2.860369 5.046564 5.841896 6.621657 7.738964 8.449811 4.749453 5.822923 6.170011 5.452080 5.285611 3.419680 5.549929 2.153355 3.857335 6.969202 1.081376 3.403049 7.142856 2.153499 8.698389 6.785446 5.869033 7.257132 4.604545 6.349637 5.522767 4.781469 4.846722 5.562739 4.938893 7.285859 7.224270 7.724001 0.000000 5.626809 2.879778 5.679004 4.731243 6.816702 7.292260 8.893442 4.686257 5.850983 5.085220 5.850514 5.514044 3.419994 6.933393 3.863565 2.153300 8.312035 3.403915 1.082004 7.877014 2.154449 8.511777 6.903501 4.358614 5.887236 4.897522 6.286333 5.161111 5.811767 6.775976 7.098357 2.466562 9.090347 8.454908 8.657519 4.298773 0.000000 4.029609 8.872396 2.893296 4.244198 2.129452 3.236312 2.152938 3.437249 3.990705 4.809052 5.057214 2.828157 4.629802 4.983676 4.884523 5.879278 4.991573 6.241122 7.056709 1.077709 7.189459 3.156152 3.806625 5.719441 5.237639 5.511649 5.910009 3.802694 2.675313 4.379953 6.009701 6.088950 5.416482 4.132752 5.821085 6.692224 8.002200 0.000000 7.559888 11.121033 5.383973 4.870786 3.134563 2.099189 2.153945 5.227641 5.787593 5.608874 7.293427 4.483921 6.683376 7.885013 7.634414 7.314694 7.709247 8.948930 8.671957 3.140883 9.390951 1.078777 5.359033 6.631112 5.308908 7.800764 7.723016 4.673902 5.165128 7.710593 8.965528 6.882604 8.440940 6.728313 8.076005 9.723585 9.268047 4.169217 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3571693 0.1564731 0.1368430 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= 2.21D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.85D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26411485402 -1817.26411485 1 1.811341481241e+03 -8.618487556868e+03 2.818551425648e+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 6.45D+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= 4.30D+01 8.64D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.20D-01 5.06D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.87D-03 3.42D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.70D-06 2.70D-04. 106 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.59D-08 1.19D-05. 44 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.33D-11 3.61D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.76D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 738 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.816 9.872 259.054 3.493 39.077 304.691 387.899 11.844 269.972 4.845 48.258 330.420 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT102810S Wed Sep 8 18:53:17 2021 -1.56819605e+00 9.16136168e-01 -8.99226792e-01 3.77815754e+02 9.87204501e+00 2.59053711e+02 3.49290152e+00 3.90767606e+01 3.04690905e+02 -9.7181 -4.0731 -0.0007 0.0013 0.0013 5.9747 15.7027 26.9676 35.3349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0970 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0.000001123 0.000000737 -0.000005329 -0.000001760 -0.000001898 0.000003810 0.000000485 0.000002277 0.000001223 -0.000001808 -0.000002270 -0.000005901 -0.000001908 0.000000659 0.000000871 0.000003223 -0.000000283 0.000001662 -0.000002541 0.000000025 -0.000005927 -0.000000721 -0.000000638 -0.000000359 0.000003568 0.000001437 0.000001404 -0.000004829 0.000000472 0.000001922 0.000001718 0.000000434 0.000001072 -0.000003204 0.000001234 0.000006385 0.000001026 0.000000039 -0.000001743 0.000004981 0.000000958 -0.000000770 0.000004532 0.000000944 0.000000507 0.000001939 0.000000107 -0.000003780 0.000002911 -0.000000131 -0.000005467 -0.000000965 0.000000969 0.000005448 -0.000003082 -0.000000298 0.000004384 -0.000001802 -0.000001288 -0.000004460 -0.000000540 -0.000000505 -0.000007223 0.000004809 0.000001470 0.000002880 -0.000003539 -0.000001886 -0.000008522 -0.000002789 -0.000001542 -0.000004835 -0.000000170 -0.000000932 -0.000007776 -0.000001772 -0.000000588 -0.000001052 0.000005365 0.000001506 0.000001975 -0.000004996 -0.000001063 0.000002634 -0.000001097 0.000000314 0.000007618 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 8-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_RR/water/CONF94 #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_RR CONF94 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 2171.3716198503 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 -0.0480818633 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380734 0.000000 3.037054 6.773646 0.000000 4.595317 6.705711 2.248955 0.000000 4.489216 8.234897 2.835551 2.877455 0.000000 5.790554 9.057926 3.850758 3.174947 1.362826 0.000000 5.973496 10.285943 4.085119 4.510004 2.193173 2.262085 0.000000 3.215076 6.101646 1.413614 1.414712 2.482433 3.346630 4.337281 0.000000 4.203634 7.196317 1.454066 2.353558 3.840362 4.529559 4.758221 2.331843 0.000000 4.998668 6.985167 2.351085 1.439728 3.927796 4.252720 5.135129 2.288306 1.539836 0.000000 4.251574 6.785944 2.456005 3.569666 5.204766 6.008330 6.130868 3.357488 1.522625 2.563745 0.000000 3.484483 6.804921 2.416301 2.393610 1.451631 2.467486 3.601620 1.536897 3.607686 3.597511 4.752429 0.000000 2.781154 4.561789 2.447763 2.440871 3.824609 4.699177 5.798332 1.540957 3.186857 3.063036 3.612544 2.522344 0.000000 4.061596 7.350047 3.003247 4.755106 5.724846 6.711623 6.376037 4.203223 2.570372 3.945799 1.533928 5.360912 4.439256 0.000000 1.766123 4.011787 3.024147 3.755224 4.582161 5.667259 6.451598 2.597686 3.926304 4.214198 3.975051 3.264825 1.401099 4.373783 0.000000 4.048539 4.015153 3.593956 2.753154 4.739533 5.329407 6.776435 2.533019 3.949872 3.313411 4.277986 3.468758 1.398244 5.359440 2.388186 0.000000 5.135735 8.866266 3.691070 5.462660 6.035267 6.920368 6.143696 5.053759 3.142938 4.593895 2.574231 6.030456 5.636851 1.531201 5.684135 6.611825 0.000000 2.681039 2.718922 4.353872 4.867399 5.906089 6.935220 7.829049 3.878454 5.076559 5.241172 4.848516 4.527981 2.442933 5.215952 1.392780 2.775971 6.648196 0.000000 4.545068 2.729903 4.773067 4.132193 6.029419 6.656378 8.101042 3.834824 5.095507 4.538272 5.104680 4.678387 2.442943 6.078789 2.781568 1.390218 7.468474 2.422468 0.000000 4.657216 9.069637 3.040380 3.795652 1.343722 2.210348 1.326767 3.283868 4.007711 4.512451 5.297789 2.510335 4.652127 5.504703 5.183970 5.745868 5.521729 6.557848 7.015428 0.000000 3.983315 1.761756 5.056814 4.995380 6.505695 7.342821 8.543431 4.340003 5.550823 5.352203 5.332128 5.092259 2.800087 5.993736 2.392090 2.387343 7.462676 1.388383 1.388390 7.343081 0.000000 6.488013 10.210427 4.416191 4.128800 2.094212 1.320722 1.362957 4.287040 4.978912 4.934455 6.467502 3.494478 5.746148 7.002813 6.624714 6.490345 6.923219 7.955996 7.841126 2.099294 8.472353 0.000000 4.897245 8.277529 2.042961 2.969962 3.908586 4.476039 4.295517 3.076717 1.090802 2.181257 2.170359 4.069731 4.169138 2.835847 4.879506 4.971608 2.831462 6.087945 6.163067 3.788276 6.624060 4.634808 0.000000 5.198161 6.319084 3.021042 2.085433 4.825879 5.178571 6.193946 2.810174 2.191622 1.094184 2.593100 4.244393 3.030195 4.104287 4.133578 2.915684 4.983669 4.915265 3.932177 5.493704 4.809329 5.963624 3.010277 0.000000 6.006383 7.972948 3.170041 2.052447 4.276800 4.300545 5.144934 3.169483 2.209493 1.088638 3.263182 4.255785 4.096170 4.605178 5.287082 4.237519 4.971815 6.319058 5.458134 4.794260 6.369137 4.815246 2.372384 1.785612 0.000000 3.918266 5.725111 2.717104 3.550722 5.448623 6.288726 6.702679 3.241494 2.134389 2.727706 1.095344 4.712694 3.023446 2.163823 3.296219 3.521956 3.506033 3.964689 4.159066 5.745491 4.332116 6.937088 3.054992 2.396376 3.617509 0.000000 5.340254 7.393830 3.378675 4.078619 5.965303 6.605222 6.740379 4.187662 2.125615 2.797413 1.097333 5.617001 4.471076 2.168907 4.950516 4.905359 2.818591 5.721792 5.683616 6.058989 6.033821 7.000996 2.491669 2.676853 3.205279 1.763296 0.000000 4.180316 6.665125 3.341945 2.626318 2.073290 2.583479 4.240891 2.152313 4.375705 4.016912 5.508867 1.088097 2.763889 6.269253 3.629135 3.320352 7.018164 4.697566 4.458849 3.334339 5.024548 3.818312 4.904293 4.533646 4.613144 5.337879 6.309835 0.000000 2.783688 6.639121 2.728825 3.334329 2.069361 3.272728 3.960778 2.162166 4.119542 4.396494 5.055931 1.087732 2.725060 5.396014 2.973415 3.860727 6.109107 4.202227 4.878764 2.719605 4.998397 4.129382 4.597886 4.969373 5.154647 4.964818 6.033437 1.769969 0.000000 3.086676 6.963586 2.677942 4.708469 5.280103 6.412866 6.046641 3.856216 2.816446 4.215918 2.153141 4.825322 4.017470 1.094768 3.713852 5.123263 2.162812 4.610640 5.822703 5.034356 5.580976 6.749398 3.184492 4.448586 5.006747 2.487463 3.064084 5.770304 4.668764 0.000000 4.534112 7.230686 3.962907 5.582123 6.741991 7.742670 7.466116 5.036376 3.486365 4.701195 2.143425 6.257559 5.001687 1.095137 4.767623 5.790195 2.156007 5.352271 6.294362 6.566834 6.076378 8.082039 3.834707 4.639729 5.377008 2.432309 2.496579 7.114418 6.238961 1.753173 0.000000 4.916252 4.865479 3.842333 2.343709 4.672417 4.993658 6.644842 2.692136 3.979741 2.957181 4.524130 3.595673 2.138594 5.789410 3.369194 1.081563 6.909566 3.857528 2.135837 5.774012 3.366242 6.171939 4.910582 2.565930 3.686420 3.911519 4.987659 3.303548 4.246223 5.691639 6.294925 0.000000 5.428936 9.363771 4.492643 6.427995 6.737658 7.702879 6.721561 5.875555 4.154122 5.640684 3.515466 6.739619 6.378303 2.175888 6.224358 7.427415 1.093940 7.117392 8.205301 6.092073 8.044847 7.637507 3.855434 6.011896 6.053403 4.322564 3.797666 7.766076 6.671622 2.522068 2.468038 7.819312 0.000000 5.081090 9.201572 3.286216 5.062255 5.256191 6.088997 5.130320 4.680681 2.890928 4.350666 2.890689 5.468155 5.530200 2.187446 5.709323 6.582347 1.093746 6.833992 7.588833 4.615555 7.677023 5.966213 2.303194 4.963823 4.635289 3.887922 3.243679 6.485922 5.591277 2.512480 3.077607 6.799274 1.763529 0.000000 6.078817 9.381515 4.351678 5.805037 6.679093 7.417896 6.708842 5.638872 3.467923 4.727831 2.814297 6.723933 6.237377 2.179131 6.424943 7.055768 1.095242 7.339872 7.906376 6.221908 8.013790 7.386402 3.054970 5.041195 4.924862 3.797359 2.615111 7.657754 6.932729 3.078711 2.540396 7.239060 1.768787 1.767686 0.000000 2.784976 2.860369 5.046564 5.841896 6.621657 7.738964 8.449811 4.749453 5.822923 6.170011 5.452080 5.285611 3.419680 5.549929 2.153355 3.857335 6.969202 1.081376 3.403049 7.142856 2.153499 8.698389 6.785446 5.869033 7.257132 4.604545 6.349637 5.522767 4.781469 4.846722 5.562739 4.938893 7.285859 7.224270 7.724001 0.000000 5.626809 2.879778 5.679004 4.731243 6.816702 7.292260 8.893442 4.686257 5.850983 5.085220 5.850514 5.514044 3.419994 6.933393 3.863565 2.153300 8.312035 3.403915 1.082004 7.877014 2.154449 8.511777 6.903501 4.358614 5.887236 4.897522 6.286333 5.161111 5.811767 6.775976 7.098357 2.466562 9.090347 8.454908 8.657519 4.298773 0.000000 4.029609 8.872396 2.893296 4.244198 2.129452 3.236312 2.152938 3.437249 3.990705 4.809052 5.057214 2.828157 4.629802 4.983676 4.884523 5.879278 4.991573 6.241122 7.056709 1.077709 7.189459 3.156152 3.806625 5.719441 5.237639 5.511649 5.910009 3.802694 2.675313 4.379953 6.009701 6.088950 5.416482 4.132752 5.821085 6.692224 8.002200 0.000000 7.559888 11.121033 5.383973 4.870786 3.134563 2.099189 2.153945 5.227641 5.787593 5.608874 7.293427 4.483921 6.683376 7.885013 7.634414 7.314694 7.709247 8.948930 8.671957 3.140883 9.390951 1.078777 5.359033 6.631112 5.308908 7.800764 7.723016 4.673902 5.165128 7.710593 8.965528 6.882604 8.440940 6.728313 8.076005 9.723585 9.268047 4.169217 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3571693 0.1564731 0.1368430 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= 2.21D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.85D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26411485394 -1817.26411485 1 1.811341482131e+03 -8.618487557752e+03 2.818551425642e+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. PT1071.300S Wed Sep 8 18:54:08 2021 GINC-CIBELES2-329 PAULAPLA 08-Sep-2021 0 Wavefunction propiconazole_RR CONF94 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2641149 RMSD=3.520e-09 Dipole=-0.9476841,-1.4585842,-1.039989 Quadrupole=6.3097208,-16.5730985,10.2633777,-5.8382779,3.9524253,-5.2637957 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.3160943464 -1.1202353877 2.2244091376 0 0.7664639781 -5.3698284338 -0.8934949708 0 -0.7622544554 1.1316657144 0.2360484545 0 0.5411666179 1.2958780568 -1.5893080979 0 1.5731755989 2.6647030112 0.7217577947 0 2.2287960669 3.5338161639 -0.0980580338 0 0.9475796171 4.6580066583 1.389123599 0 0.46685716 0.6964617289 -0.3100163189 0 -1.6915293323 1.3935622742 -0.8512267311 0 -0.8020796572 1.3279984582 -2.106486339 0 -2.8311802816 0.3838291258 -0.8558531571 0 1.6330550287 1.2257921395 0.5395974034 0 0.5381215174 -0.839762359 -0.4074095779 0 -3.6546802122 0.3489394957 0.4378102881 0 0.2007858774 -1.7063556263 0.6405884994 0 0.9742544915 -1.4229736255 -1.6010341012 0 -4.3777636388 1.6600025843 0.7584971907 0 0.2658970312 -3.0906975444 0.5020452477 0 1.0521272111 -2.8005821078 -1.7708445561 0 0.8118938731 3.353387229 1.5887950423 0 0.6880226307 -3.6193739282 -0.7103570378 0 1.823890908 4.7097088692 0.3465036296 0 -2.0623486112 2.4066715226 -0.6901290848 0 -1.0000722693 0.4247730707 -2.6914830499 0 -0.8911433079 2.2062997403 -2.7435002882 0 -2.4072643734 -0.6074679186 -1.0492568425 0 -3.4806554549 0.6277080637 -1.7060559723 0 2.5707475567 0.977166429 0.0467750117 0 1.6158641355 0.7562285307 1.5206043889 0 -2.9962264516 0.0761092198 1.2687847195 0 -4.3910285301 -0.4569263057 0.3500805568 0 1.2513491333 -0.776387486 -2.4225707354 0 -5.0070822792 1.5507416683 1.6465992973 0 -3.674469043 2.4746644554 0.9533881696 0 -5.021779101 1.9673916844 -0.0723519967 0 -0.0057246065 -3.7376111477 1.3249057778 0 1.3862841409 -3.2224855852 -2.7094972615 0 0.199730925 2.8746786081 2.3354886285 0 2.1747554209 5.6322885822 -0.0888121762 Gaussian 16 8-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_RR/water/CONF94 #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_RR CONF94 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 2171.3716198503 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 -0.0480818633 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380734 0.000000 3.037054 6.773646 0.000000 4.595317 6.705711 2.248955 0.000000 4.489216 8.234897 2.835551 2.877455 0.000000 5.790554 9.057926 3.850758 3.174947 1.362826 0.000000 5.973496 10.285943 4.085119 4.510004 2.193173 2.262085 0.000000 3.215076 6.101646 1.413614 1.414712 2.482433 3.346630 4.337281 0.000000 4.203634 7.196317 1.454066 2.353558 3.840362 4.529559 4.758221 2.331843 0.000000 4.998668 6.985167 2.351085 1.439728 3.927796 4.252720 5.135129 2.288306 1.539836 0.000000 4.251574 6.785944 2.456005 3.569666 5.204766 6.008330 6.130868 3.357488 1.522625 2.563745 0.000000 3.484483 6.804921 2.416301 2.393610 1.451631 2.467486 3.601620 1.536897 3.607686 3.597511 4.752429 0.000000 2.781154 4.561789 2.447763 2.440871 3.824609 4.699177 5.798332 1.540957 3.186857 3.063036 3.612544 2.522344 0.000000 4.061596 7.350047 3.003247 4.755106 5.724846 6.711623 6.376037 4.203223 2.570372 3.945799 1.533928 5.360912 4.439256 0.000000 1.766123 4.011787 3.024147 3.755224 4.582161 5.667259 6.451598 2.597686 3.926304 4.214198 3.975051 3.264825 1.401099 4.373783 0.000000 4.048539 4.015153 3.593956 2.753154 4.739533 5.329407 6.776435 2.533019 3.949872 3.313411 4.277986 3.468758 1.398244 5.359440 2.388186 0.000000 5.135735 8.866266 3.691070 5.462660 6.035267 6.920368 6.143696 5.053759 3.142938 4.593895 2.574231 6.030456 5.636851 1.531201 5.684135 6.611825 0.000000 2.681039 2.718922 4.353872 4.867399 5.906089 6.935220 7.829049 3.878454 5.076559 5.241172 4.848516 4.527981 2.442933 5.215952 1.392780 2.775971 6.648196 0.000000 4.545068 2.729903 4.773067 4.132193 6.029419 6.656378 8.101042 3.834824 5.095507 4.538272 5.104680 4.678387 2.442943 6.078789 2.781568 1.390218 7.468474 2.422468 0.000000 4.657216 9.069637 3.040380 3.795652 1.343722 2.210348 1.326767 3.283868 4.007711 4.512451 5.297789 2.510335 4.652127 5.504703 5.183970 5.745868 5.521729 6.557848 7.015428 0.000000 3.983315 1.761756 5.056814 4.995380 6.505695 7.342821 8.543431 4.340003 5.550823 5.352203 5.332128 5.092259 2.800087 5.993736 2.392090 2.387343 7.462676 1.388383 1.388390 7.343081 0.000000 6.488013 10.210427 4.416191 4.128800 2.094212 1.320722 1.362957 4.287040 4.978912 4.934455 6.467502 3.494478 5.746148 7.002813 6.624714 6.490345 6.923219 7.955996 7.841126 2.099294 8.472353 0.000000 4.897245 8.277529 2.042961 2.969962 3.908586 4.476039 4.295517 3.076717 1.090802 2.181257 2.170359 4.069731 4.169138 2.835847 4.879506 4.971608 2.831462 6.087945 6.163067 3.788276 6.624060 4.634808 0.000000 5.198161 6.319084 3.021042 2.085433 4.825879 5.178571 6.193946 2.810174 2.191622 1.094184 2.593100 4.244393 3.030195 4.104287 4.133578 2.915684 4.983669 4.915265 3.932177 5.493704 4.809329 5.963624 3.010277 0.000000 6.006383 7.972948 3.170041 2.052447 4.276800 4.300545 5.144934 3.169483 2.209493 1.088638 3.263182 4.255785 4.096170 4.605178 5.287082 4.237519 4.971815 6.319058 5.458134 4.794260 6.369137 4.815246 2.372384 1.785612 0.000000 3.918266 5.725111 2.717104 3.550722 5.448623 6.288726 6.702679 3.241494 2.134389 2.727706 1.095344 4.712694 3.023446 2.163823 3.296219 3.521956 3.506033 3.964689 4.159066 5.745491 4.332116 6.937088 3.054992 2.396376 3.617509 0.000000 5.340254 7.393830 3.378675 4.078619 5.965303 6.605222 6.740379 4.187662 2.125615 2.797413 1.097333 5.617001 4.471076 2.168907 4.950516 4.905359 2.818591 5.721792 5.683616 6.058989 6.033821 7.000996 2.491669 2.676853 3.205279 1.763296 0.000000 4.180316 6.665125 3.341945 2.626318 2.073290 2.583479 4.240891 2.152313 4.375705 4.016912 5.508867 1.088097 2.763889 6.269253 3.629135 3.320352 7.018164 4.697566 4.458849 3.334339 5.024548 3.818312 4.904293 4.533646 4.613144 5.337879 6.309835 0.000000 2.783688 6.639121 2.728825 3.334329 2.069361 3.272728 3.960778 2.162166 4.119542 4.396494 5.055931 1.087732 2.725060 5.396014 2.973415 3.860727 6.109107 4.202227 4.878764 2.719605 4.998397 4.129382 4.597886 4.969373 5.154647 4.964818 6.033437 1.769969 0.000000 3.086676 6.963586 2.677942 4.708469 5.280103 6.412866 6.046641 3.856216 2.816446 4.215918 2.153141 4.825322 4.017470 1.094768 3.713852 5.123263 2.162812 4.610640 5.822703 5.034356 5.580976 6.749398 3.184492 4.448586 5.006747 2.487463 3.064084 5.770304 4.668764 0.000000 4.534112 7.230686 3.962907 5.582123 6.741991 7.742670 7.466116 5.036376 3.486365 4.701195 2.143425 6.257559 5.001687 1.095137 4.767623 5.790195 2.156007 5.352271 6.294362 6.566834 6.076378 8.082039 3.834707 4.639729 5.377008 2.432309 2.496579 7.114418 6.238961 1.753173 0.000000 4.916252 4.865479 3.842333 2.343709 4.672417 4.993658 6.644842 2.692136 3.979741 2.957181 4.524130 3.595673 2.138594 5.789410 3.369194 1.081563 6.909566 3.857528 2.135837 5.774012 3.366242 6.171939 4.910582 2.565930 3.686420 3.911519 4.987659 3.303548 4.246223 5.691639 6.294925 0.000000 5.428936 9.363771 4.492643 6.427995 6.737658 7.702879 6.721561 5.875555 4.154122 5.640684 3.515466 6.739619 6.378303 2.175888 6.224358 7.427415 1.093940 7.117392 8.205301 6.092073 8.044847 7.637507 3.855434 6.011896 6.053403 4.322564 3.797666 7.766076 6.671622 2.522068 2.468038 7.819312 0.000000 5.081090 9.201572 3.286216 5.062255 5.256191 6.088997 5.130320 4.680681 2.890928 4.350666 2.890689 5.468155 5.530200 2.187446 5.709323 6.582347 1.093746 6.833992 7.588833 4.615555 7.677023 5.966213 2.303194 4.963823 4.635289 3.887922 3.243679 6.485922 5.591277 2.512480 3.077607 6.799274 1.763529 0.000000 6.078817 9.381515 4.351678 5.805037 6.679093 7.417896 6.708842 5.638872 3.467923 4.727831 2.814297 6.723933 6.237377 2.179131 6.424943 7.055768 1.095242 7.339872 7.906376 6.221908 8.013790 7.386402 3.054970 5.041195 4.924862 3.797359 2.615111 7.657754 6.932729 3.078711 2.540396 7.239060 1.768787 1.767686 0.000000 2.784976 2.860369 5.046564 5.841896 6.621657 7.738964 8.449811 4.749453 5.822923 6.170011 5.452080 5.285611 3.419680 5.549929 2.153355 3.857335 6.969202 1.081376 3.403049 7.142856 2.153499 8.698389 6.785446 5.869033 7.257132 4.604545 6.349637 5.522767 4.781469 4.846722 5.562739 4.938893 7.285859 7.224270 7.724001 0.000000 5.626809 2.879778 5.679004 4.731243 6.816702 7.292260 8.893442 4.686257 5.850983 5.085220 5.850514 5.514044 3.419994 6.933393 3.863565 2.153300 8.312035 3.403915 1.082004 7.877014 2.154449 8.511777 6.903501 4.358614 5.887236 4.897522 6.286333 5.161111 5.811767 6.775976 7.098357 2.466562 9.090347 8.454908 8.657519 4.298773 0.000000 4.029609 8.872396 2.893296 4.244198 2.129452 3.236312 2.152938 3.437249 3.990705 4.809052 5.057214 2.828157 4.629802 4.983676 4.884523 5.879278 4.991573 6.241122 7.056709 1.077709 7.189459 3.156152 3.806625 5.719441 5.237639 5.511649 5.910009 3.802694 2.675313 4.379953 6.009701 6.088950 5.416482 4.132752 5.821085 6.692224 8.002200 0.000000 7.559888 11.121033 5.383973 4.870786 3.134563 2.099189 2.153945 5.227641 5.787593 5.608874 7.293427 4.483921 6.683376 7.885013 7.634414 7.314694 7.709247 8.948930 8.671957 3.140883 9.390951 1.078777 5.359033 6.631112 5.308908 7.800764 7.723016 4.673902 5.165128 7.710593 8.965528 6.882604 8.440940 6.728313 8.076005 9.723585 9.268047 4.169217 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3571693 0.1564731 0.1368430 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= 2.21D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.85D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26411485394 -1817.26411485 1 1.811341482131e+03 -8.618487557752e+03 2.818551425642e+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 5.0021 247.87 0.0025 0.000 86 90 -0.10469 88 90 0.41740 89 90 -0.12633 89 91 0.53076 -1817.08029265 2 Singlet-A 5.4378 228.00 0.1612 0.000 86 90 0.10634 88 90 0.15677 88 91 -0.24265 89 90 0.62026 3 Singlet-A 5.6048 221.21 0.0185 0.000 86 90 -0.35788 87 90 0.52830 88 90 -0.21416 88 91 -0.10893 89 90 0.10843 89 91 0.10311 4 Singlet-A 5.7305 216.36 0.0124 0.000 86 91 -0.36061 87 91 0.47028 88 91 -0.32934 5 Singlet-A 5.7401 216.00 0.0060 0.000 89 92 0.52754 89 93 0.42455 6 Singlet-A 5.8392 212.33 0.1039 0.000 85 90 -0.23662 86 90 0.35777 86 91 -0.14281 87 90 0.38559 88 90 0.25824 88 91 0.16142 89 91 -0.19099 7 Singlet-A 5.9266 209.20 0.0480 0.000 85 91 -0.20930 86 90 0.19180 86 91 0.26055 87 91 0.44740 88 90 -0.16729 88 91 0.24019 89 91 0.21979 8 Singlet-A 6.0097 206.31 0.0131 0.000 86 92 -0.11961 86 93 -0.13081 88 92 0.50542 88 93 0.41052 9 Singlet-A 6.1046 203.10 0.5549 0.000 86 90 0.37323 87 90 0.11384 87 91 -0.13128 88 90 -0.22209 88 91 -0.27755 89 90 -0.12509 89 91 0.22670 89 92 0.17190 89 93 -0.22539 10 Singlet-A 6.1117 202.86 0.1165 0.000 84 90 0.14620 85 90 0.55352 86 91 -0.24904 87 90 0.13149 88 91 0.19668 89 90 0.13058 PT45014S Wed Sep 8 19:25:34 2021 GINC-CIBELES2-329 PAULAPLA 08-Sep-2021 0 Electronic spectrum propiconazole_RR CONF94 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2641149 RMSD=3.584e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.3160943464 -1.1202353877 2.2244091376 0 0.7664639781 -5.3698284338 -0.8934949708 0 -0.7622544554 1.1316657144 0.2360484545 0 0.5411666179 1.2958780568 -1.5893080979 0 1.5731755989 2.6647030112 0.7217577947 0 2.2287960669 3.5338161639 -0.0980580338 0 0.9475796171 4.6580066583 1.389123599 0 0.46685716 0.6964617289 -0.3100163189 0 -1.6915293323 1.3935622742 -0.8512267311 0 -0.8020796572 1.3279984582 -2.106486339 0 -2.8311802816 0.3838291258 -0.8558531571 0 1.6330550287 1.2257921395 0.5395974034 0 0.5381215174 -0.839762359 -0.4074095779 0 -3.6546802122 0.3489394957 0.4378102881 0 0.2007858774 -1.7063556263 0.6405884994 0 0.9742544915 -1.4229736255 -1.6010341012 0 -4.3777636388 1.6600025843 0.7584971907 0 0.2658970312 -3.0906975444 0.5020452477 0 1.0521272111 -2.8005821078 -1.7708445561 0 0.8118938731 3.353387229 1.5887950423 0 0.6880226307 -3.6193739282 -0.7103570378 0 1.823890908 4.7097088692 0.3465036296 0 -2.0623486112 2.4066715226 -0.6901290848 0 -1.0000722693 0.4247730707 -2.6914830499 0 -0.8911433079 2.2062997403 -2.7435002882 0 -2.4072643734 -0.6074679186 -1.0492568425 0 -3.4806554549 0.6277080637 -1.7060559723 0 2.5707475567 0.977166429 0.0467750117 0 1.6158641355 0.7562285307 1.5206043889 0 -2.9962264516 0.0761092198 1.2687847195 0 -4.3910285301 -0.4569263057 0.3500805568 0 1.2513491333 -0.776387486 -2.4225707354 0 -5.0070822792 1.5507416683 1.6465992973 0 -3.674469043 2.4746644554 0.9533881696 0 -5.021779101 1.9673916844 -0.0723519967 0 -0.0057246065 -3.7376111477 1.3249057778 0 1.3862841409 -3.2224855852 -2.7094972615 0 0.199730925 2.8746786081 2.3354886285 0 2.1747554209 5.6322885822 -0.0888121762 Gaussian 16 8-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_RR/water/CONF94 #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_RR CONF94 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 2171.3716198503 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 -0.0480818633 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380734 0.000000 3.037054 6.773646 0.000000 4.595317 6.705711 2.248955 0.000000 4.489216 8.234897 2.835551 2.877455 0.000000 5.790554 9.057926 3.850758 3.174947 1.362826 0.000000 5.973496 10.285943 4.085119 4.510004 2.193173 2.262085 0.000000 3.215076 6.101646 1.413614 1.414712 2.482433 3.346630 4.337281 0.000000 4.203634 7.196317 1.454066 2.353558 3.840362 4.529559 4.758221 2.331843 0.000000 4.998668 6.985167 2.351085 1.439728 3.927796 4.252720 5.135129 2.288306 1.539836 0.000000 4.251574 6.785944 2.456005 3.569666 5.204766 6.008330 6.130868 3.357488 1.522625 2.563745 0.000000 3.484483 6.804921 2.416301 2.393610 1.451631 2.467486 3.601620 1.536897 3.607686 3.597511 4.752429 0.000000 2.781154 4.561789 2.447763 2.440871 3.824609 4.699177 5.798332 1.540957 3.186857 3.063036 3.612544 2.522344 0.000000 4.061596 7.350047 3.003247 4.755106 5.724846 6.711623 6.376037 4.203223 2.570372 3.945799 1.533928 5.360912 4.439256 0.000000 1.766123 4.011787 3.024147 3.755224 4.582161 5.667259 6.451598 2.597686 3.926304 4.214198 3.975051 3.264825 1.401099 4.373783 0.000000 4.048539 4.015153 3.593956 2.753154 4.739533 5.329407 6.776435 2.533019 3.949872 3.313411 4.277986 3.468758 1.398244 5.359440 2.388186 0.000000 5.135735 8.866266 3.691070 5.462660 6.035267 6.920368 6.143696 5.053759 3.142938 4.593895 2.574231 6.030456 5.636851 1.531201 5.684135 6.611825 0.000000 2.681039 2.718922 4.353872 4.867399 5.906089 6.935220 7.829049 3.878454 5.076559 5.241172 4.848516 4.527981 2.442933 5.215952 1.392780 2.775971 6.648196 0.000000 4.545068 2.729903 4.773067 4.132193 6.029419 6.656378 8.101042 3.834824 5.095507 4.538272 5.104680 4.678387 2.442943 6.078789 2.781568 1.390218 7.468474 2.422468 0.000000 4.657216 9.069637 3.040380 3.795652 1.343722 2.210348 1.326767 3.283868 4.007711 4.512451 5.297789 2.510335 4.652127 5.504703 5.183970 5.745868 5.521729 6.557848 7.015428 0.000000 3.983315 1.761756 5.056814 4.995380 6.505695 7.342821 8.543431 4.340003 5.550823 5.352203 5.332128 5.092259 2.800087 5.993736 2.392090 2.387343 7.462676 1.388383 1.388390 7.343081 0.000000 6.488013 10.210427 4.416191 4.128800 2.094212 1.320722 1.362957 4.287040 4.978912 4.934455 6.467502 3.494478 5.746148 7.002813 6.624714 6.490345 6.923219 7.955996 7.841126 2.099294 8.472353 0.000000 4.897245 8.277529 2.042961 2.969962 3.908586 4.476039 4.295517 3.076717 1.090802 2.181257 2.170359 4.069731 4.169138 2.835847 4.879506 4.971608 2.831462 6.087945 6.163067 3.788276 6.624060 4.634808 0.000000 5.198161 6.319084 3.021042 2.085433 4.825879 5.178571 6.193946 2.810174 2.191622 1.094184 2.593100 4.244393 3.030195 4.104287 4.133578 2.915684 4.983669 4.915265 3.932177 5.493704 4.809329 5.963624 3.010277 0.000000 6.006383 7.972948 3.170041 2.052447 4.276800 4.300545 5.144934 3.169483 2.209493 1.088638 3.263182 4.255785 4.096170 4.605178 5.287082 4.237519 4.971815 6.319058 5.458134 4.794260 6.369137 4.815246 2.372384 1.785612 0.000000 3.918266 5.725111 2.717104 3.550722 5.448623 6.288726 6.702679 3.241494 2.134389 2.727706 1.095344 4.712694 3.023446 2.163823 3.296219 3.521956 3.506033 3.964689 4.159066 5.745491 4.332116 6.937088 3.054992 2.396376 3.617509 0.000000 5.340254 7.393830 3.378675 4.078619 5.965303 6.605222 6.740379 4.187662 2.125615 2.797413 1.097333 5.617001 4.471076 2.168907 4.950516 4.905359 2.818591 5.721792 5.683616 6.058989 6.033821 7.000996 2.491669 2.676853 3.205279 1.763296 0.000000 4.180316 6.665125 3.341945 2.626318 2.073290 2.583479 4.240891 2.152313 4.375705 4.016912 5.508867 1.088097 2.763889 6.269253 3.629135 3.320352 7.018164 4.697566 4.458849 3.334339 5.024548 3.818312 4.904293 4.533646 4.613144 5.337879 6.309835 0.000000 2.783688 6.639121 2.728825 3.334329 2.069361 3.272728 3.960778 2.162166 4.119542 4.396494 5.055931 1.087732 2.725060 5.396014 2.973415 3.860727 6.109107 4.202227 4.878764 2.719605 4.998397 4.129382 4.597886 4.969373 5.154647 4.964818 6.033437 1.769969 0.000000 3.086676 6.963586 2.677942 4.708469 5.280103 6.412866 6.046641 3.856216 2.816446 4.215918 2.153141 4.825322 4.017470 1.094768 3.713852 5.123263 2.162812 4.610640 5.822703 5.034356 5.580976 6.749398 3.184492 4.448586 5.006747 2.487463 3.064084 5.770304 4.668764 0.000000 4.534112 7.230686 3.962907 5.582123 6.741991 7.742670 7.466116 5.036376 3.486365 4.701195 2.143425 6.257559 5.001687 1.095137 4.767623 5.790195 2.156007 5.352271 6.294362 6.566834 6.076378 8.082039 3.834707 4.639729 5.377008 2.432309 2.496579 7.114418 6.238961 1.753173 0.000000 4.916252 4.865479 3.842333 2.343709 4.672417 4.993658 6.644842 2.692136 3.979741 2.957181 4.524130 3.595673 2.138594 5.789410 3.369194 1.081563 6.909566 3.857528 2.135837 5.774012 3.366242 6.171939 4.910582 2.565930 3.686420 3.911519 4.987659 3.303548 4.246223 5.691639 6.294925 0.000000 5.428936 9.363771 4.492643 6.427995 6.737658 7.702879 6.721561 5.875555 4.154122 5.640684 3.515466 6.739619 6.378303 2.175888 6.224358 7.427415 1.093940 7.117392 8.205301 6.092073 8.044847 7.637507 3.855434 6.011896 6.053403 4.322564 3.797666 7.766076 6.671622 2.522068 2.468038 7.819312 0.000000 5.081090 9.201572 3.286216 5.062255 5.256191 6.088997 5.130320 4.680681 2.890928 4.350666 2.890689 5.468155 5.530200 2.187446 5.709323 6.582347 1.093746 6.833992 7.588833 4.615555 7.677023 5.966213 2.303194 4.963823 4.635289 3.887922 3.243679 6.485922 5.591277 2.512480 3.077607 6.799274 1.763529 0.000000 6.078817 9.381515 4.351678 5.805037 6.679093 7.417896 6.708842 5.638872 3.467923 4.727831 2.814297 6.723933 6.237377 2.179131 6.424943 7.055768 1.095242 7.339872 7.906376 6.221908 8.013790 7.386402 3.054970 5.041195 4.924862 3.797359 2.615111 7.657754 6.932729 3.078711 2.540396 7.239060 1.768787 1.767686 0.000000 2.784976 2.860369 5.046564 5.841896 6.621657 7.738964 8.449811 4.749453 5.822923 6.170011 5.452080 5.285611 3.419680 5.549929 2.153355 3.857335 6.969202 1.081376 3.403049 7.142856 2.153499 8.698389 6.785446 5.869033 7.257132 4.604545 6.349637 5.522767 4.781469 4.846722 5.562739 4.938893 7.285859 7.224270 7.724001 0.000000 5.626809 2.879778 5.679004 4.731243 6.816702 7.292260 8.893442 4.686257 5.850983 5.085220 5.850514 5.514044 3.419994 6.933393 3.863565 2.153300 8.312035 3.403915 1.082004 7.877014 2.154449 8.511777 6.903501 4.358614 5.887236 4.897522 6.286333 5.161111 5.811767 6.775976 7.098357 2.466562 9.090347 8.454908 8.657519 4.298773 0.000000 4.029609 8.872396 2.893296 4.244198 2.129452 3.236312 2.152938 3.437249 3.990705 4.809052 5.057214 2.828157 4.629802 4.983676 4.884523 5.879278 4.991573 6.241122 7.056709 1.077709 7.189459 3.156152 3.806625 5.719441 5.237639 5.511649 5.910009 3.802694 2.675313 4.379953 6.009701 6.088950 5.416482 4.132752 5.821085 6.692224 8.002200 0.000000 7.559888 11.121033 5.383973 4.870786 3.134563 2.099189 2.153945 5.227641 5.787593 5.608874 7.293427 4.483921 6.683376 7.885013 7.634414 7.314694 7.709247 8.948930 8.671957 3.140883 9.390951 1.078777 5.359033 6.631112 5.308908 7.800764 7.723016 4.673902 5.165128 7.710593 8.965528 6.882604 8.440940 6.728313 8.076005 9.723585 9.268047 4.169217 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3571693 0.1564731 0.1368430 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= 1.03D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.85D-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 1129 1132 1133 1133 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26865137602 -1817.33406873595 -0.065417359935 -1817.33400683535 0.000061900608 -1817.33452650550 -0.000519670149 -1817.33455936441 -0.000032858918 -1817.33456320391 -0.000003839495 -1817.33456361266 -0.000000408756 -1817.33456364170 -0.000000029037 -1817.33456364651 -0.000000004805 -1817.33456364691 -0.000000000402 -1817.33456364689 0.000000000015 -1817.33456364696 -0.000000000070 -1817.33456365 12 1.811025498221e+03 -8.618603142716e+03 2.818912545723e+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. PT40788.200S Wed Sep 8 19:54:01 2021 GINC-CIBELES2-329 PAULAPLA 08-Sep-2021 0 Single Point propiconazole_RR CONF94 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3345636 RMSD=6.257e-09 Dipole=-0.9166403,-1.4209831,-1.0064022 Quadrupole=6.4280284,-16.5768238,10.1487954,-5.7089119,3.8333539,-5.1202917 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.3160943464 -1.1202353877 2.2244091376 0 0.7664639781 -5.3698284338 -0.8934949708 0 -0.7622544554 1.1316657144 0.2360484545 0 0.5411666179 1.2958780568 -1.5893080979 0 1.5731755989 2.6647030112 0.7217577947 0 2.2287960669 3.5338161639 -0.0980580338 0 0.9475796171 4.6580066583 1.389123599 0 0.46685716 0.6964617289 -0.3100163189 0 -1.6915293323 1.3935622742 -0.8512267311 0 -0.8020796572 1.3279984582 -2.106486339 0 -2.8311802816 0.3838291258 -0.8558531571 0 1.6330550287 1.2257921395 0.5395974034 0 0.5381215174 -0.839762359 -0.4074095779 0 -3.6546802122 0.3489394957 0.4378102881 0 0.2007858774 -1.7063556263 0.6405884994 0 0.9742544915 -1.4229736255 -1.6010341012 0 -4.3777636388 1.6600025843 0.7584971907 0 0.2658970312 -3.0906975444 0.5020452477 0 1.0521272111 -2.8005821078 -1.7708445561 0 0.8118938731 3.353387229 1.5887950423 0 0.6880226307 -3.6193739282 -0.7103570378 0 1.823890908 4.7097088692 0.3465036296 0 -2.0623486112 2.4066715226 -0.6901290848 0 -1.0000722693 0.4247730707 -2.6914830499 0 -0.8911433079 2.2062997403 -2.7435002882 0 -2.4072643734 -0.6074679186 -1.0492568425 0 -3.4806554549 0.6277080637 -1.7060559723 0 2.5707475567 0.977166429 0.0467750117 0 1.6158641355 0.7562285307 1.5206043889 0 -2.9962264516 0.0761092198 1.2687847195 0 -4.3910285301 -0.4569263057 0.3500805568 0 1.2513491333 -0.776387486 -2.4225707354 0 -5.0070822792 1.5507416683 1.6465992973 0 -3.674469043 2.4746644554 0.9533881696 0 -5.021779101 1.9673916844 -0.0723519967 0 -0.0057246065 -3.7376111477 1.3249057778 0 1.3862841409 -3.2224855852 -2.7094972615 0 0.199730925 2.8746786081 2.3354886285 0 2.1747554209 5.6322885822 -0.0888121762