Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RR CONF2 gas EM64L-G16RevC.01 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2617221/Gau-75227.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2617221/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF2/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RR CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7292 1.7242 1.3916 1.4199 1.3986 1.4114 1.3366 1.4366 1.3419 1.3095 1.3077 1.3503 1.5317 1.5282 1.5405 1.5184 1.0951 1.0968 1.0904 1.5225 1.0952 1.0965 1.0873 1.0911 1.3933 1.3908 1.5215 1.0945 1.0912 1.3859 1.3838 1.0809 1.0914 1.091 1.0898 1.3833 1.0805 1.383 1.0806 1.0787 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 108.4723 106.742 120.939 109.6191 129.2189 102.6966 102.634 105.4819 108.317 112.6304 108.1235 110.6708 111.3495 103.306 112.6804 106.8662 113.127 111.2236 109.3718 104.3348 111.3122 108.5212 111.1745 113.1899 108.2784 113.9992 109.4676 107.6374 109.9704 109.394 106.0446 111.6136 107.7544 109.8988 110.3565 108.7455 108.4197 123.1843 119.6288 117.1232 112.1438 109.4866 109.4292 109.6521 109.6023 106.3586 121.9578 116.3129 121.7229 122.278 119.2113 118.5086 111.5653 111.1199 111.4022 107.5052 107.5539 107.487 119.309 120.1123 120.5757 118.9285 120.4585 120.6117 110.17 123.2062 126.6234 119.3446 120.0399 120.6139 114.877 121.7816 123.3407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31.5483 147.124 -89.2697 -15.5917 106.8382 -133.0058 -35.0693 -150.7775 87.0205 24.5005 -95.4915 145.4473 175.5489 0.4976 -96.9445 24.3702 142.3229 77.0351 -161.6502 -43.6975 -0.6239 179.5906 -175.1435 5.0709 -0.2283 179.4703 0.4451 -179.7785 -0.1313 -179.8246 176.3265 56.5346 -62.2697 -69.8317 170.3764 51.5721 51.953 -67.8389 173.3568 -48.2141 134.7722 -166.0139 16.9723 73.6919 -103.3218 -5.5194 114.5652 -123.3043 -127.6505 -7.566 114.5645 108.791 -131.1244 -8.9939 62.2057 -61.4292 -176.2631 178.9317 55.2968 -59.5371 -56.4969 179.8682 65.0344 -179.4087 58.6432 -57.564 -56.0461 -177.9943 65.7986 60.0375 -61.9106 -178.1178 0.1995 -178.8496 177.2831 -1.7661 178.7844 -0.6812 1.5923 -177.8733 -59.1659 60.7935 -179.3797 62.6878 -177.3529 -57.5261 179.0883 -60.9523 58.8745 -178.3292 1.0434 0.7708 -179.8566 -0.4157 179.9927 179.0535 -0.5381 -179.9759 0.483 0.6544 -178.8867 179.8049 -0.6572 -0.6041 178.9338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2226.3897697542 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.86D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.56D-07 NBFU= 599 Berny optimization. local minimum Step number 12 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00360 0.00444 0.00474 0.00532 0.00690 0.01138 0.01566 0.01640 0.02002 0.02213 0.02257 0.02287 0.02293 0.02308 0.02309 0.02313 0.02565 0.02607 0.03375 0.03644 0.03799 0.04264 0.04530 0.04723 0.04857 0.04906 0.04983 0.05115 0.05495 0.05537 0.05602 0.05701 0.06681 0.06974 0.07807 0.08363 0.08512 0.08782 0.09347 0.10626 0.11032 0.11244 0.12258 0.12314 0.12796 0.15358 0.15425 0.15637 0.15972 0.15999 0.16000 0.16002 0.16010 0.16036 0.16147 0.19683 0.20296 0.21671 0.21992 0.22151 0.22404 0.22661 0.23567 0.24210 0.24723 0.25009 0.25146 0.26368 0.29144 0.29379 0.30127 0.30387 0.30414 0.30900 0.32812 0.33767 0.34050 0.34102 0.34245 0.34329 0.34370 0.34652 0.34687 0.34723 0.34757 0.34801 0.34872 0.35046 0.35839 0.35929 0.35942 0.36165 0.36279 0.36497 0.39733 0.40121 0.40621 0.41441 0.43527 0.44421 0.46049 0.48019 0.48381 0.48429 0.49457 0.52890 0.54186 0.56883 0.61737 0.69313 -4.82626711e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32398 3.31646 2.66355 2.72938 2.68520 2.70648 2.56973 2.73984 2.55581 2.49794 2.49515 2.57619 2.90147 2.90611 2.92548 2.88107 2.06633 2.07088 2.05942 2.89273 2.07086 2.07559 2.05403 2.05996 2.64651 2.64103 2.89214 2.07291 2.06572 2.63106 2.62615 2.04437 2.06909 2.06835 2.06569 2.62527 2.04276 2.62547 2.04438 2.03787 2.03927 1.88548 1.85545 2.11225 1.91076 2.25383 1.78878 1.79340 1.83479 1.87919 1.97324 1.88036 1.93331 1.95651 1.80420 1.94656 1.84680 1.98834 1.94626 1.92369 1.82631 1.92561 1.87970 1.93882 1.98126 1.90958 1.97674 1.89534 1.88703 1.91771 1.92128 1.86189 1.95007 1.88210 1.92232 1.91517 1.87876 1.91557 2.15689 2.07764 2.04757 1.96317 1.90676 1.89490 1.91715 1.91782 1.86109 2.13341 2.02705 2.12257 2.13379 2.06430 2.08505 1.94379 1.93517 1.94294 1.87889 1.88087 1.87932 2.07832 2.09818 2.10661 2.07063 2.10998 2.10256 1.92503 2.13950 2.21859 2.07884 2.09127 2.11304 2.00671 2.12378 2.15268 0.57586 2.57713 -1.53514 -0.29490 1.84857 -2.34266 -0.62931 -2.62977 1.50771 0.43203 -1.65468 2.54532 3.04396 0.01268 -1.74962 0.35640 2.44639 1.25776 -2.91941 -0.82942 -0.01419 3.11602 -3.03385 0.09636 -0.00754 3.12951 0.00884 -3.12072 -0.00059 -3.13756 3.09785 1.01123 -1.07266 -1.21454 2.98202 0.89813 0.91688 -1.16974 3.02956 -0.84758 2.34545 -2.90174 0.29130 1.28051 -1.80964 -0.08614 1.99167 -2.13084 -2.20161 -0.12380 2.03688 1.89049 -2.31489 -0.15421 1.06470 -1.07068 -3.08452 3.09893 0.96355 -1.05029 -0.98127 -3.11665 1.15269 -3.08503 1.06443 -0.95879 -0.96215 -3.09587 1.16409 1.08338 -1.05034 -3.07356 -0.00157 -3.12324 3.08941 -0.03227 3.11994 -0.01277 0.02658 -3.10613 -1.03805 1.05378 -3.13762 1.08979 -3.10158 -1.00978 3.13197 -1.05939 1.03240 -3.10669 0.02178 0.01614 -3.13859 -0.00471 -3.13972 3.12789 -0.00712 3.14056 0.00711 0.01216 -3.12129 3.13709 -0.01271 -0.01106 3.12233 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00003 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 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -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 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 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0.00013 -0.00003 -0.00005 -0.00004 -0.00004 -0.00006 -0.00006 -0.00012 -0.00014 -0.00014 -0.00003 -0.00003 -0.00007 -0.00001 -0.00001 -0.00005 -0.00006 -0.00006 -0.00010 0.00001 -0.00006 0.00012 0.00004 0.00005 0.00007 -0.00005 -0.00003 -0.00014 -0.00012 -0.00014 -0.00010 -0.00008 -0.00010 -0.00009 -0.00006 -0.00009 -0.00008 -0.00008 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00003 0.00003 -0.00002 0.00002 -0.00003 -0.00003 0.00002 -0.00001 0.00004 0.00000 0.00002 0.00009 -0.00008 -0.00002 -0.00002 -0.00005 0.00003 -0.00002 0.00000 -0.00001 -0.00004 -0.00003 -0.00009 0.00003 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00003 0.00005 0.00009 -0.00002 -0.00002 0.00006 0.00004 0.00002 -0.00001 -0.00008 0.00002 -0.00000 0.00006 0.00002 -0.00003 0.00005 -0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00000 -0.00002 -0.00005 0.00004 -0.00002 -0.00008 0.00009 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00004 -0.00003 0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00006 0.00006 -0.00001 -0.00001 0.00003 -0.00006 0.00002 0.00004 -0.00017 -0.00015 -0.00013 0.00009 0.00005 0.00009 0.00018 0.00018 0.00010 -0.00011 -0.00011 -0.00016 0.00015 -0.00031 -0.00004 -0.00004 0.00001 0.00053 0.00053 0.00058 0.00025 0.00006 -0.00028 -0.00046 0.00029 0.00007 -0.00006 0.00014 -0.00015 0.00007 0.00002 0.00001 -0.00002 0.00005 0.00003 0.00001 0.00009 0.00008 0.00005 -0.00004 -0.00013 -0.00001 -0.00010 -0.00007 -0.00016 0.00002 0.00005 0.00005 0.00007 0.00009 0.00009 0.00008 0.00010 0.00010 0.00001 0.00010 0.00008 -0.00000 0.00008 0.00006 -0.00004 0.00004 0.00002 -0.00010 -0.00011 -0.00011 -0.00023 -0.00024 -0.00023 -0.00021 -0.00022 -0.00022 -0.00004 -0.00007 0.00005 0.00002 0.00010 0.00009 0.00001 0.00000 -0.00021 -0.00020 -0.00020 -0.00018 -0.00018 -0.00018 -0.00017 -0.00017 -0.00017 -0.00006 -0.00003 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00000 3.32398 3.31648 2.66364 2.72929 2.68518 2.70646 2.56969 2.73986 2.55580 2.49794 2.49514 2.57614 2.90144 2.90602 2.92551 2.88112 2.06634 2.07086 2.05941 2.89272 2.07086 2.07556 2.05403 2.05994 2.64650 2.64103 2.89214 2.07292 2.06573 2.63106 2.62616 2.04437 2.06909 2.06835 2.06568 2.62529 2.04275 2.62545 2.04437 2.03787 2.03928 1.88551 1.85551 2.11235 1.91074 2.25381 1.78883 1.79343 1.83481 1.87918 1.97316 1.88038 1.93330 1.95657 1.80423 1.94653 1.84685 1.98831 1.94623 1.92371 1.82632 1.92564 1.87970 1.93880 1.98122 1.90962 1.97672 1.89526 1.88712 1.91770 1.92130 1.86190 1.95007 1.88212 1.92230 1.91516 1.87873 1.91561 2.15686 2.07766 2.04759 1.96319 1.90677 1.89486 1.91714 1.91783 1.86110 2.13339 2.02707 2.12257 2.13378 2.06430 2.08507 1.94379 1.93517 1.94293 1.87890 1.88088 1.87933 2.07829 2.09821 2.10660 2.07063 2.10999 2.10255 1.92502 2.13944 2.21865 2.07883 2.09126 2.11307 2.00665 2.12380 2.15272 0.57569 2.57699 -1.53527 -0.29481 1.84862 -2.34257 -0.62912 -2.62959 1.50780 0.43192 -1.65478 2.54516 3.04411 0.01237 -1.74966 0.35636 2.44639 1.25829 -2.91888 -0.82884 -0.01394 3.11608 -3.03413 0.09590 -0.00724 3.12959 0.00878 -3.12059 -0.00075 -3.13749 3.09788 1.01124 -1.07268 -1.21449 2.98206 0.89814 0.91698 -1.16966 3.02961 -0.84762 2.34532 -2.90174 0.29120 1.28044 -1.80980 -0.08612 1.99171 -2.13080 -2.20154 -0.12371 2.03697 1.89057 -2.31478 -0.15411 1.06471 -1.07059 -3.08445 3.09893 0.96363 -1.05022 -0.98132 -3.11661 1.15272 -3.08513 1.06432 -0.95890 -0.96237 -3.09610 1.16386 1.08317 -1.05056 -3.07378 -0.00161 -3.12331 3.08946 -0.03225 3.12003 -0.01268 0.02659 -3.10612 -1.03825 1.05357 -3.13782 1.08961 -3.10175 -1.00996 3.13180 -1.05956 1.03223 -3.10674 0.02175 0.01611 -3.13858 -0.00474 -3.13973 3.12787 -0.00712 3.14058 0.00712 0.01215 -3.12131 3.13709 -0.01269 -0.01107 3.12233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001373 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.363358e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.759 1.755 1.4095 1.4443 1.4209 1.4322 1.3598 1.4499 1.3525 1.3219 1.3204 1.3633 1.5354 1.5378 1.5481 1.5246 1.0935 1.0959 1.0898 1.5308 1.0959 1.0984 1.0869 1.0901 1.4005 1.3976 1.5305 1.0969 1.0931 1.3923 1.3897 1.0818 1.0949 1.0945 1.0931 1.3892 1.081 1.3893 1.0818 1.0784 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 108.0303 106.3097 121.0232 109.4784 129.1347 102.4894 102.754 105.1258 107.6696 113.0583 107.7366 110.7703 112.1 103.3731 111.5297 105.8138 113.9236 111.5124 110.2193 104.6398 110.3294 107.699 111.086 113.518 109.411 113.2588 108.5952 108.1188 109.8767 110.0814 106.6782 111.7309 107.8361 110.1408 109.7314 107.6448 109.7538 123.5806 119.0401 117.3171 112.4816 109.2492 108.5696 109.8447 109.8832 106.6329 122.2353 116.1411 121.6144 122.2573 118.2759 119.4648 111.3712 110.8771 111.3225 107.6527 107.7656 107.677 119.0789 120.2171 120.6997 118.6385 120.8927 120.4677 110.296 122.5843 127.116 119.1089 119.8212 121.0682 114.9761 121.6836 123.3397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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-179.8277 -0.2699 -179.8928 179.215 -0.4079 179.9408 0.4074 0.6968 -178.8366 179.7419 -0.728 -0.6335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0502522335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.323295 0.000000 2.974190 6.737386 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4.208400 3.814693 3.284451 1.400470 4.235583 0.000000 4.040587 4.011748 3.613199 2.747263 3.369542 3.646174 4.111472 2.530769 3.913663 3.320439 4.153877 3.484987 1.397575 5.264780 2.389763 0.000000 4.602516 7.117996 4.390202 5.966724 7.695888 8.158422 9.482637 5.368107 3.912121 5.118997 2.545040 6.580721 5.185639 1.530456 4.839452 5.960376 0.000000 2.681502 2.717004 4.378138 4.860529 4.689307 4.330117 5.813471 3.869204 5.019620 5.243329 4.686911 4.542737 2.438041 5.076452 1.392295 2.772523 5.313265 0.000000 4.539383 2.726784 4.800739 4.127639 4.413513 4.322308 4.806045 3.830936 5.062387 4.556279 4.976195 4.690561 2.440836 5.977604 2.783029 1.389699 6.369321 2.419161 0.000000 5.547785 7.034298 4.518270 3.102145 1.352478 2.214705 1.320377 3.234399 5.288143 4.518487 6.400140 2.531111 3.685587 7.380845 4.715639 3.674659 8.563498 5.559148 4.694387 0.000000 3.984851 1.754994 5.091313 4.994987 4.970679 4.620075 5.614522 4.338484 5.511627 5.370654 5.189106 5.109964 2.801758 5.875989 2.397619 2.390038 6.057209 1.389235 1.389338 5.538525 0.000000 5.450787 6.231243 5.579750 4.665655 2.091396 1.321854 1.363259 4.286655 6.573706 6.030678 7.408033 3.482416 4.098784 8.213791 4.621270 4.037761 9.201433 5.078407 4.543288 2.096815 5.035893 0.000000 4.829706 8.236714 2.035308 3.030192 5.340817 6.393777 7.114097 3.101016 1.093457 2.198580 2.161570 4.098103 4.142153 2.776892 4.828999 4.962922 4.221270 6.033967 6.146146 5.881805 6.591058 7.314550 0.000000 5.224568 6.383064 3.062024 2.083909 4.818257 5.740174 5.878983 2.836100 2.195044 1.095860 2.591577 4.257451 3.058381 4.106601 4.174544 2.956596 5.010889 4.965256 3.988393 4.931033 4.872052 6.258077 2.996754 0.000000 5.969951 8.011379 3.135838 2.046440 4.929410 6.123559 6.072121 3.155560 2.220521 1.089799 3.310394 4.212428 4.089255 4.615473 5.279476 4.260701 5.820150 6.325744 5.496363 4.914119 6.401625 6.655624 2.389065 1.783923 0.000000 3.735966 5.566295 2.706515 3.503859 5.471885 6.049256 7.001727 3.135944 2.142620 2.768227 1.095852 4.599739 2.829135 2.164445 3.081080 3.364731 2.754699 3.756602 4.002784 6.121556 4.154315 6.903105 3.055113 2.465231 3.696513 0.000000 5.193218 7.186507 3.381887 4.047022 6.562546 7.374499 8.083556 4.119329 2.138297 2.800489 1.098354 5.560461 4.304869 2.168919 4.766885 4.740396 2.813034 5.516177 5.499508 7.057253 5.833294 8.197171 2.511706 2.612787 3.275137 1.760156 0.000000 2.817104 6.799430 2.611778 3.326567 2.061295 2.517345 4.226902 2.160034 4.010544 4.345904 4.926000 1.086946 2.844960 5.250848 3.096673 3.993120 6.461306 4.345493 5.030480 3.352511 5.160081 3.769785 4.495787 4.994109 5.062101 4.826311 5.914044 0.000000 4.305669 7.857675 2.609660 2.538270 2.092550 3.258527 4.022646 2.135498 3.657120 3.638199 4.980340 1.090082 3.467864 5.580883 4.278263 4.337654 6.982832 5.581114 5.626016 2.806052 6.136949 4.148262 3.900727 4.514705 4.017720 5.112616 5.769042 1.780631 0.000000 4.714853 8.313262 3.385310 5.133437 7.045048 7.782514 8.982045 4.684451 2.801719 4.255069 2.157238 5.729463 5.143466 1.096938 5.172697 6.108404 2.164575 6.111238 6.935191 7.867256 6.917431 8.872237 2.580486 4.582839 4.706049 3.065460 2.494976 5.701959 5.808772 0.000000 3.001077 6.993381 2.623704 4.656434 5.974228 6.483290 7.965690 3.781795 2.742802 4.185928 2.145681 4.722694 3.958230 1.093132 3.661758 5.097724 2.162224 4.597125 5.823860 6.975201 5.591352 7.640196 3.037666 4.476332 4.956322 2.521913 3.059480 4.482831 5.066229 1.756321 0.000000 4.902603 4.866711 3.853031 2.332010 3.356109 3.898834 3.786633 2.685336 3.960653 2.969382 4.436713 3.594863 2.134491 5.722936 3.367794 1.081834 6.533651 3.854234 2.140248 3.281349 3.371530 4.076390 4.925984 2.602719 3.721241 3.807107 4.865291 4.344874 4.253042 6.448412 5.667247 0.000000 5.591448 7.595537 5.018274 6.339898 8.366461 8.911295 10.055720 5.961531 4.249540 5.298527 2.810601 7.279528 5.805207 2.182300 5.625620 6.407214 1.094916 6.043193 6.792375 9.117879 6.605747 9.884242 4.481169 5.074126 5.872872 3.095985 2.634555 7.283185 7.625097 2.535581 3.080296 6.868358 0.000000 4.231786 6.131793 4.533569 5.963493 7.482108 7.795923 9.158593 5.279443 4.212872 5.250889 2.809941 6.509396 4.787481 2.175820 4.273567 5.459714 1.094526 4.505748 5.663132 8.359045 5.207557 8.791606 4.758558 4.991694 6.083591 2.571802 3.190209 6.362232 7.067950 3.078385 2.515579 6.150202 1.767388 0.000000 4.918878 7.792557 5.041385 6.829678 8.364232 8.767553 10.247196 6.115369 4.724075 6.049557 3.497812 7.188702 5.978071 2.180331 5.471718 6.862776 1.093118 5.924751 7.249632 9.323837 6.804469 9.881358 4.896723 6.035141 6.727091 3.767375 3.809057 6.933293 7.563355 2.504986 2.511738 7.489830 1.767523 1.766210 0.000000 2.787081 2.859397 5.070340 5.834860 5.497069 4.994383 6.666731 4.738357 5.765404 6.172649 5.294159 5.295935 3.413842 5.407022 2.149863 3.853441 5.444511 1.080980 3.399620 6.462770 2.152180 5.791812 6.722521 5.921722 7.261559 4.407105 6.146488 4.911188 6.328529 6.448879 4.841499 4.935083 6.247871 4.566053 5.889199 0.000000 5.620647 2.871955 5.711815 4.731670 5.079029 4.985062 5.048839 4.686008 5.834093 5.117083 5.745404 5.523232 3.419782 6.850891 3.864796 2.155331 7.179623 3.398857 1.081838 5.105717 2.150552 4.943018 6.903374 4.423536 5.947102 4.777603 6.121566 5.962603 6.402301 7.790593 6.793300 2.477336 7.490623 6.460432 8.103587 4.292970 0.000000 6.096489 7.682722 4.512041 2.780500 2.136130 3.239523 2.150525 3.344101 5.055644 4.108942 6.289535 2.858143 4.069726 7.368906 5.268276 4.009619 8.620136 6.199116 5.156131 1.078392 6.138993 3.155304 5.531831 4.598561 4.282922 6.139854 6.823471 3.847129 2.800221 7.748523 7.085542 3.380308 9.078164 8.519746 9.421519 7.157719 5.500638 0.000000 6.003051 6.200329 6.513540 5.676411 3.131853 2.100066 2.154089 5.238298 7.526794 7.006579 8.258551 4.468213 4.848619 9.020982 5.172399 4.691393 9.913927 5.387863 4.917932 3.137836 5.263009 1.079138 8.308173 7.151865 7.668939 7.671401 9.061137 4.612827 5.175379 9.736599 8.412807 4.823094 10.621841 9.419538 10.568655 5.984056 5.218679 4.168053 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2642181 0.2275989 0.1566307 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= 619 617 618 619 619 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 2205.3507034846 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 -0.0496699171 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2212.5538301534 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 -0.0506886586 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2211.2782391723 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 -0.0502029851 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2208.2237781325 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 -0.0499486350 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2210.0366203512 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 -0.0501780632 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2211.0526814259 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 -0.0502998122 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2211.1788465991 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 -0.0503196162 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2211.2785512760 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 -0.0503291233 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2211.3205026741 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 -0.0503313503 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2211.2848066219 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 -0.0503298900 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2211.2671404432 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 -0.0503295725 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= 2.00D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.93D-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= 618 618 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.69174167735 -1816.89156799563 -0.199826318280 -1817.20232575715 -0.310757761515 -1817.22265235621 -0.020326599058 -1817.24034073839 -0.017688382188 -1817.24135815926 -0.001017420866 -1817.24146755626 -0.000109396997 -1817.24147789078 -0.000010334518 -1817.24147845500 -0.000000564222 -1817.24147856482 -0.000000109821 -1817.24147857225 -0.000000007430 -1817.24147857420 -0.000000001948 -1817.24147857387 0.000000000327 -1817.24147857411 -0.000000000241 -1817.24147857418 -0.000000000071 -1817.24147857 15 1.812070301072e+03 -8.729345108933e+03 2.873693811766e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.54058558e+00 -6.59024107e-01 -7.31966929e-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 -0.006323972 0.000998067 0.013143276 0.005974191 -0.013101925 -0.001893111 -0.006841886 0.001568031 0.014315762 0.009668981 0.010818108 -0.007969251 -0.010574716 0.006403117 -0.000267238 0.000149884 -0.013173304 0.014238827 0.012480395 0.003470490 -0.008317172 0.009124089 -0.003918504 0.005835237 -0.009311114 0.000655944 -0.008020239 -0.008189815 -0.000012428 -0.009580164 -0.000391548 -0.002392437 -0.001822498 -0.005625251 0.004074062 0.005807785 0.000496466 -0.000888542 -0.001331782 -0.000546277 0.000897987 0.002489322 0.001717999 -0.001300039 -0.003714858 0.001261837 0.002831726 -0.004729571 -0.001712087 -0.002896006 0.000402842 -0.000376797 -0.004001226 0.003280593 0.002427870 0.000686713 -0.004982518 -0.007899127 0.011945601 -0.009431365 -0.002697751 0.005665660 0.001157042 0.016578154 -0.007319155 0.001939986 0.000717268 0.000210770 0.000967739 0.001275026 -0.000761773 0.000858602 0.000687181 0.000918731 0.000333337 0.001400197 0.000273570 0.000747326 -0.000745073 0.000340282 -0.001448476 -0.000670753 -0.001458857 -0.000748939 -0.001033292 -0.000613146 -0.001990995 -0.001041397 0.001550834 -0.000067832 0.001775511 0.000722856 0.000909860 -0.000994688 0.001757394 0.000335763 -0.001221414 0.000169356 -0.002095439 0.001857745 -0.001530403 -0.000252721 -0.001391604 -0.000672440 0.001822801 -0.000067598 -0.000336739 0.000388710 0.000666550 -0.000671912 -0.000719686 -0.001102047 -0.000555680 0.000196839 0.000498861 -0.000354781 0.000212209 0.016578154 0.005150200 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24557729655 -1817.24558042553 -0.000003128981 -1817.24558045459 -0.000000029054 -1817.24558046834 -0.000000013750 -1817.24558047136 -0.000000003025 -1817.24558047205 -0.000000000693 -1817.24558047223 -0.000000000176 -1817.24558047192 0.000000000305 -1817.24558047223 -0.000000000309 -1817.24558047 9 1.811399622243e+03 -8.698595005729e+03 2.858732992143e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT134328.200S Thu Sep 2 18:44:28 2021 1.55132030e+00 -6.72617967e-01 -8.17173198e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2455805 5.372E-9 1.19E-5 -3.1305187,0.3577281,2.7727905,-7.0427508,3.6498129,-1.3639849 C01 [X(C15H17Cl2N3O2)] -1.6749974 0.2853437 -0.7998401 -0.000003647 0.000003686 -0.000000501 0.000004178 -0.000008407 0.000000086 -0.000034967 -0.000014978 -0.000007462 -0.000004615 -0.000009095 0.000001907 0.000009114 -0.000042820 -0.000028519 0.000007781 0.000052329 -0.000005754 -0.000017054 -0.000008940 0.000030782 0.000045109 -0.000008099 -0.000007078 0.000019023 0.000013910 0.000019943 0.000001775 -0.000001953 -0.000006222 -0.000009964 -0.000004230 -0.000008054 -0.000017088 0.000012704 0.000000699 -0.000014923 0.000024493 0.000005863 -0.000002515 -0.000001432 -0.000001852 0.000000887 0.000005068 -0.000005236 0.000000283 0.000000241 -0.000002002 -0.000001843 -0.000001388 0.000001031 -0.000002951 -0.000012044 0.000016265 0.000002899 -0.000012438 0.000000729 0.000016956 0.000012566 0.000024230 -0.000002934 0.000020926 -0.000005956 -0.000001569 -0.000013840 -0.000024706 -0.000002278 0.000002172 -0.000005218 -0.000000986 0.000001936 0.000001628 -0.000000823 -0.000001074 0.000001819 0.000002926 0.000001386 0.000000812 0.000003280 -0.000006969 0.000006031 -0.000000182 0.000000064 0.000000869 0.000001780 -0.000003494 -0.000002561 -0.000001053 -0.000000828 -0.000000601 0.000003864 -0.000000008 0.000000798 0.000001416 0.000000288 0.000000252 0.000000325 -0.000000658 0.000001895 -0.000001494 0.000001533 -0.000000248 0.000003528 0.000002118 -0.000001962 0.000002072 0.000002561 -0.000002995 -0.000000315 -0.000001827 0.000002793 -0.000007846 -0.000002338 -0.000003026 0.000001852 -0.000001123 0.000001520 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RR CONF2 gas EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF2/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 1.759 1.755 1.4095 1.4443 1.4209 1.4322 1.3598 1.4499 1.3525 1.3219 1.3204 1.3633 1.5354 1.5378 1.5481 1.5246 1.0935 1.0959 1.0898 1.5308 1.0959 1.0984 1.0869 1.0901 1.4005 1.3976 1.5305 1.0969 1.0931 1.3923 1.3897 1.0818 1.0949 1.0945 1.0931 1.3892 1.081 1.3893 1.0818 1.0784 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 108.0303 106.3097 121.0232 109.4784 129.1347 102.4894 102.754 105.1258 107.6696 113.0583 107.7366 110.7703 112.1 103.3731 111.5297 105.8138 113.9236 111.5124 110.2193 104.6398 110.3294 107.699 111.086 113.518 109.411 113.2588 108.5952 108.1188 109.8767 110.0814 106.6782 111.7309 107.8361 110.1408 109.7314 107.6448 109.7538 123.5806 119.0401 117.3171 112.4816 109.2492 108.5696 109.8447 109.8832 106.6329 122.2353 116.1411 121.6144 122.2573 118.2759 119.4648 111.3712 110.8771 111.3225 107.6527 107.7656 107.677 119.0789 120.2171 120.6997 118.6385 120.8927 120.4677 110.296 122.5843 127.116 119.1089 119.8212 121.0682 114.9761 121.6836 123.3397 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 32.9942 147.6588 -87.957 -16.8963 105.9151 -134.2244 -36.0566 -150.6746 86.3852 24.7533 -94.8059 145.8364 174.406 0.7266 -100.246 20.4202 140.1675 72.0642 -167.2696 -47.5222 -0.8129 178.5348 -173.8267 5.521 -0.4318 179.308 0.5064 -178.8043 -0.0341 -179.7691 177.4939 57.9393 -61.4587 -69.5881 170.8573 51.4593 52.5336 -67.021 173.581 -48.5629 134.3845 -166.2573 16.6901 73.3676 -103.685 -4.9357 114.114 -122.0884 -126.1428 -7.0932 116.7045 108.3171 -132.6332 -8.8356 61.0027 -61.3457 -176.7302 177.5557 55.2074 -60.1771 -56.2228 -178.5711 66.0444 -176.7594 60.9875 -54.9349 -55.1269 -177.38 66.6976 62.0732 -60.1799 -176.1023 -0.0898 -178.9484 177.01 -1.8487 178.7592 -0.7316 1.5227 -177.968 -59.4757 60.3769 -179.7723 62.4403 -177.7072 -57.8563 179.4489 -60.6986 59.1523 -178.0 1.2478 0.9246 -179.8277 -0.2699 -179.8928 179.215 -0.4079 179.9408 0.4074 0.6968 -178.8366 179.7419 -0.728 -0.6335 178.8966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00164 0.00215 0.00273 0.00280 0.00440 0.00480 0.00748 0.01138 0.01246 0.01595 0.01756 0.01820 0.02147 0.02275 0.02426 0.02530 0.02669 0.03026 0.03380 0.03660 0.03672 0.03772 0.03858 0.03966 0.04216 0.04328 0.04556 0.04597 0.04912 0.04988 0.05010 0.05150 0.05786 0.05952 0.06835 0.07113 0.07251 0.07373 0.07967 0.08582 0.09347 0.10122 0.10527 0.10780 0.11125 0.11342 0.11572 0.11756 0.11953 0.12150 0.12288 0.12413 0.13778 0.13960 0.14324 0.15737 0.16009 0.16084 0.17268 0.18113 0.18334 0.19322 0.20183 0.20744 0.21408 0.22236 0.22622 0.23478 0.23666 0.24261 0.25552 0.25676 0.25843 0.26271 0.27885 0.28222 0.28928 0.28977 0.29588 0.31356 0.32067 0.32155 0.32504 0.32843 0.32917 0.33082 0.33186 0.33298 0.33776 0.33947 0.34141 0.34302 0.35005 0.35315 0.36058 0.36276 0.36495 0.36818 0.37187 0.37220 0.38125 0.38585 0.41266 0.42827 0.45253 0.45879 0.46422 0.50504 0.51009 0.52747 0.60134 Angle between quadratic step and forces= 70.39 degrees. 1 2 0.00044274 0.00000010 0.00000006 0.00000001 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 3.32398 3.31646 2.66355 2.72938 2.68520 2.70648 2.56973 2.73984 2.55581 2.49794 2.49515 2.57619 2.90147 2.90611 2.92548 2.88107 2.06633 2.07088 2.05942 2.89273 2.07086 2.07559 2.05403 2.05996 2.64651 2.64103 2.89214 2.07291 2.06572 2.63106 2.62615 2.04437 2.06909 2.06835 2.06569 2.62527 2.04276 2.62547 2.04438 2.03787 2.03927 1.88548 1.85545 2.11225 1.91076 2.25383 1.78878 1.79340 1.83479 1.87919 1.97324 1.88036 1.93331 1.95651 1.80420 1.94656 1.84680 1.98834 1.94626 1.92369 1.82631 1.92561 1.87970 1.93882 1.98126 1.90958 1.97674 1.89534 1.88703 1.91771 1.92128 1.86189 1.95007 1.88210 1.92232 1.91517 1.87876 1.91557 2.15689 2.07764 2.04757 1.96317 1.90676 1.89490 1.91715 1.91782 1.86109 2.13341 2.02705 2.12257 2.13379 2.06430 2.08505 1.94379 1.93517 1.94294 1.87889 1.88087 1.87932 2.07832 2.09818 2.10661 2.07063 2.10998 2.10256 1.92503 2.13950 2.21859 2.07884 2.09127 2.11304 2.00671 2.12378 2.15268 0.57586 2.57713 -1.53514 -0.29490 1.84857 -2.34266 -0.62931 -2.62977 1.50771 0.43203 -1.65468 2.54532 3.04396 0.01268 -1.74962 0.35640 2.44639 1.25776 -2.91941 -0.82942 -0.01419 3.11602 -3.03385 0.09636 -0.00754 3.12951 0.00884 -3.12072 -0.00059 -3.13756 3.09785 1.01123 -1.07266 -1.21454 2.98202 0.89813 0.91688 -1.16974 3.02956 -0.84758 2.34545 -2.90174 0.29130 1.28051 -1.80964 -0.08614 1.99167 -2.13084 -2.20161 -0.12380 2.03688 1.89049 -2.31489 -0.15421 1.06470 -1.07068 -3.08452 3.09893 0.96355 -1.05029 -0.98127 -3.11665 1.15269 -3.08503 1.06443 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0.00025 0.00013 -0.00022 -0.00024 -0.00025 0.00047 -0.00033 -0.00021 -0.00019 -0.00017 0.00077 0.00079 0.00080 0.00028 0.00005 -0.00061 -0.00085 0.00028 0.00011 -0.00010 0.00015 -0.00012 0.00005 0.00010 0.00009 0.00005 0.00009 0.00008 0.00004 0.00018 0.00018 0.00014 -0.00004 -0.00017 0.00001 -0.00012 -0.00007 -0.00020 0.00016 0.00018 0.00019 0.00019 0.00021 0.00022 0.00024 0.00026 0.00027 -0.00017 -0.00010 -0.00011 -0.00016 -0.00008 -0.00009 -0.00022 -0.00015 -0.00016 -0.00017 -0.00018 -0.00018 -0.00026 -0.00027 -0.00027 -0.00028 -0.00028 -0.00028 -0.00009 -0.00012 0.00004 0.00001 0.00015 0.00013 0.00003 0.00001 -0.00029 -0.00028 -0.00029 -0.00026 -0.00025 -0.00026 -0.00026 -0.00025 -0.00026 -0.00006 -0.00004 -0.00003 -0.00001 -0.00004 -0.00003 -0.00002 -0.00002 0.00004 0.00003 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00005 0.00014 -0.00010 -0.00004 -0.00000 -0.00008 0.00003 -0.00003 -0.00000 -0.00002 -0.00006 -0.00003 -0.00012 0.00000 0.00006 0.00001 -0.00001 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0.00005 -0.00061 -0.00085 0.00028 0.00011 -0.00010 0.00015 -0.00012 0.00005 0.00010 0.00009 0.00005 0.00009 0.00008 0.00004 0.00018 0.00018 0.00014 -0.00004 -0.00017 0.00001 -0.00012 -0.00007 -0.00020 0.00016 0.00018 0.00019 0.00019 0.00021 0.00022 0.00024 0.00026 0.00027 -0.00017 -0.00010 -0.00011 -0.00016 -0.00008 -0.00009 -0.00022 -0.00015 -0.00016 -0.00017 -0.00018 -0.00018 -0.00026 -0.00027 -0.00027 -0.00028 -0.00028 -0.00028 -0.00009 -0.00012 0.00004 0.00001 0.00015 0.00013 0.00003 0.00001 -0.00029 -0.00028 -0.00029 -0.00026 -0.00025 -0.00026 -0.00026 -0.00025 -0.00026 -0.00006 -0.00004 -0.00003 -0.00001 -0.00004 -0.00003 -0.00002 -0.00002 0.00004 0.00003 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 3.32399 3.31651 2.66368 2.72927 2.68516 2.70648 2.56966 2.73987 2.55578 2.49794 2.49513 2.57613 2.90144 2.90599 2.92549 2.88113 2.06635 2.07086 2.05942 2.89272 2.07087 2.07556 2.05403 2.05994 2.64651 2.64104 2.89214 2.07291 2.06572 2.63106 2.62617 2.04437 2.06909 2.06835 2.06568 2.62529 2.04274 2.62544 2.04437 2.03788 2.03928 1.88550 1.85554 2.11233 1.91076 2.25384 1.78881 1.79343 1.83479 1.87917 1.97314 1.88036 1.93334 1.95660 1.80424 1.94653 1.84686 1.98832 1.94623 1.92369 1.82631 1.92562 1.87969 1.93884 1.98123 1.90959 1.97673 1.89529 1.88711 1.91769 1.92129 1.86188 1.95005 1.88210 1.92230 1.91520 1.87875 1.91559 2.15687 2.07767 2.04757 1.96319 1.90678 1.89487 1.91714 1.91783 1.86110 2.13340 2.02704 2.12259 2.13379 2.06430 2.08506 1.94380 1.93518 1.94292 1.87889 1.88087 1.87932 2.07828 2.09822 2.10661 2.07062 2.10999 2.10255 1.92501 2.13946 2.21865 2.07883 2.09125 2.11308 2.00667 2.12379 2.15272 0.57573 2.57699 -1.53525 -0.29492 1.84852 -2.34268 -0.62908 -2.62952 1.50783 0.43181 -1.65492 2.54507 3.04443 0.01235 -1.74983 0.35621 2.44621 1.25852 -2.91862 -0.82862 -0.01391 3.11607 -3.03446 0.09551 -0.00725 3.12963 0.00874 -3.12057 -0.00072 -3.13751 3.09795 1.01132 -1.07260 -1.21445 2.98211 0.89818 0.91707 -1.16956 3.02970 -0.84762 2.34528 -2.90173 0.29117 1.28043 -1.80985 -0.08598 1.99185 -2.13065 -2.20142 -0.12359 2.03709 1.89073 -2.31462 -0.15394 1.06453 -1.07078 -3.08463 3.09878 0.96347 -1.05038 -0.98150 -3.11681 1.15253 -3.08521 1.06425 -0.95898 -0.96241 -3.09613 1.16382 1.08311 -1.05062 -3.07385 -0.00166 -3.12336 3.08945 -0.03226 3.12009 -0.01263 0.02661 -3.10611 -1.03833 1.05350 -3.13790 1.08952 -3.10183 -1.01005 3.13171 -1.05964 1.03214 -3.10675 0.02174 0.01610 -3.13860 -0.00475 -3.13976 3.12787 -0.00714 3.14060 0.00714 0.01218 -3.12129 3.13708 -0.01270 -0.01106 3.12234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.002074 0.000443 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.317316e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2211.2671404432 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 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3.716659 3.651806 5.238230 2.590129 3.863913 4.208400 3.814693 3.284451 1.400470 4.235583 0.000000 4.040587 4.011748 3.613199 2.747263 3.369542 3.646174 4.111472 2.530769 3.913663 3.320439 4.153877 3.484987 1.397575 5.264780 2.389763 0.000000 4.602516 7.117996 4.390202 5.966724 7.695888 8.158422 9.482637 5.368107 3.912121 5.118997 2.545040 6.580721 5.185639 1.530456 4.839452 5.960376 0.000000 2.681502 2.717004 4.378138 4.860529 4.689307 4.330117 5.813471 3.869204 5.019620 5.243329 4.686911 4.542737 2.438041 5.076452 1.392295 2.772523 5.313265 0.000000 4.539383 2.726784 4.800739 4.127639 4.413513 4.322308 4.806045 3.830936 5.062387 4.556279 4.976195 4.690561 2.440836 5.977604 2.783029 1.389699 6.369321 2.419161 0.000000 5.547785 7.034298 4.518270 3.102145 1.352478 2.214705 1.320377 3.234399 5.288143 4.518487 6.400140 2.531111 3.685587 7.380845 4.715639 3.674659 8.563498 5.559148 4.694387 0.000000 3.984851 1.754994 5.091313 4.994987 4.970679 4.620075 5.614522 4.338484 5.511627 5.370654 5.189106 5.109964 2.801758 5.875989 2.397619 2.390038 6.057209 1.389235 1.389338 5.538525 0.000000 5.450787 6.231243 5.579750 4.665655 2.091396 1.321854 1.363259 4.286655 6.573706 6.030678 7.408033 3.482416 4.098784 8.213791 4.621270 4.037761 9.201433 5.078407 4.543288 2.096815 5.035893 0.000000 4.829706 8.236714 2.035308 3.030192 5.340817 6.393777 7.114097 3.101016 1.093457 2.198580 2.161570 4.098103 4.142153 2.776892 4.828999 4.962922 4.221270 6.033967 6.146146 5.881805 6.591058 7.314550 0.000000 5.224568 6.383064 3.062024 2.083909 4.818257 5.740174 5.878983 2.836100 2.195044 1.095860 2.591577 4.257451 3.058381 4.106601 4.174544 2.956596 5.010889 4.965256 3.988393 4.931033 4.872052 6.258077 2.996754 0.000000 5.969951 8.011379 3.135838 2.046440 4.929410 6.123559 6.072121 3.155560 2.220521 1.089799 3.310394 4.212428 4.089255 4.615473 5.279476 4.260701 5.820150 6.325744 5.496363 4.914119 6.401625 6.655624 2.389065 1.783923 0.000000 3.735966 5.566295 2.706515 3.503859 5.471885 6.049256 7.001727 3.135944 2.142620 2.768227 1.095852 4.599739 2.829135 2.164445 3.081080 3.364731 2.754699 3.756602 4.002784 6.121556 4.154315 6.903105 3.055113 2.465231 3.696513 0.000000 5.193218 7.186507 3.381887 4.047022 6.562546 7.374499 8.083556 4.119329 2.138297 2.800489 1.098354 5.560461 4.304869 2.168919 4.766885 4.740396 2.813034 5.516177 5.499508 7.057253 5.833294 8.197171 2.511706 2.612787 3.275137 1.760156 0.000000 2.817104 6.799430 2.611778 3.326567 2.061295 2.517345 4.226902 2.160034 4.010544 4.345904 4.926000 1.086946 2.844960 5.250848 3.096673 3.993120 6.461306 4.345493 5.030480 3.352511 5.160081 3.769785 4.495787 4.994109 5.062101 4.826311 5.914044 0.000000 4.305669 7.857675 2.609660 2.538270 2.092550 3.258527 4.022646 2.135498 3.657120 3.638199 4.980340 1.090082 3.467864 5.580883 4.278263 4.337654 6.982832 5.581114 5.626016 2.806052 6.136949 4.148262 3.900727 4.514705 4.017720 5.112616 5.769042 1.780631 0.000000 4.714853 8.313262 3.385310 5.133437 7.045048 7.782514 8.982045 4.684451 2.801719 4.255069 2.157238 5.729463 5.143466 1.096938 5.172697 6.108404 2.164575 6.111238 6.935191 7.867256 6.917431 8.872237 2.580486 4.582839 4.706049 3.065460 2.494976 5.701959 5.808772 0.000000 3.001077 6.993381 2.623704 4.656434 5.974228 6.483290 7.965690 3.781795 2.742802 4.185928 2.145681 4.722694 3.958230 1.093132 3.661758 5.097724 2.162224 4.597125 5.823860 6.975201 5.591352 7.640196 3.037666 4.476332 4.956322 2.521913 3.059480 4.482831 5.066229 1.756321 0.000000 4.902603 4.866711 3.853031 2.332010 3.356109 3.898834 3.786633 2.685336 3.960653 2.969382 4.436713 3.594863 2.134491 5.722936 3.367794 1.081834 6.533651 3.854234 2.140248 3.281349 3.371530 4.076390 4.925984 2.602719 3.721241 3.807107 4.865291 4.344874 4.253042 6.448412 5.667247 0.000000 5.591448 7.595537 5.018274 6.339898 8.366461 8.911295 10.055720 5.961531 4.249540 5.298527 2.810601 7.279528 5.805207 2.182300 5.625620 6.407214 1.094916 6.043193 6.792375 9.117879 6.605747 9.884242 4.481169 5.074126 5.872872 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5.889199 0.000000 5.620647 2.871955 5.711815 4.731670 5.079029 4.985062 5.048839 4.686008 5.834093 5.117083 5.745404 5.523232 3.419782 6.850891 3.864796 2.155331 7.179623 3.398857 1.081838 5.105717 2.150552 4.943018 6.903374 4.423536 5.947102 4.777603 6.121566 5.962603 6.402301 7.790593 6.793300 2.477336 7.490623 6.460432 8.103587 4.292970 0.000000 6.096489 7.682722 4.512041 2.780500 2.136130 3.239523 2.150525 3.344101 5.055644 4.108942 6.289535 2.858143 4.069726 7.368906 5.268276 4.009619 8.620136 6.199116 5.156131 1.078392 6.138993 3.155304 5.531831 4.598561 4.282922 6.139854 6.823471 3.847129 2.800221 7.748523 7.085542 3.380308 9.078164 8.519746 9.421519 7.157719 5.500638 0.000000 6.003051 6.200329 6.513540 5.676411 3.131853 2.100066 2.154089 5.238298 7.526794 7.006579 8.258551 4.468213 4.848619 9.020982 5.172399 4.691393 9.913927 5.387863 4.917932 3.137836 5.263009 1.079138 8.308173 7.151865 7.668939 7.671401 9.061137 4.612827 5.175379 9.736599 8.412807 4.823094 10.621841 9.419538 10.568655 5.984056 5.218679 4.168053 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2642181 0.2275989 0.1566307 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= 2.00D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.93D-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= 618 617 617 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24558047187 -1817.24558047 1 1.811399622323e+03 -8.698595003690e+03 2.858732990025e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12043 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.81% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.26D+02 6.40D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 5.07D+01 1.27D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 5.06D-01 5.58D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 3.35D-03 4.35D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 1.02D-05 3.18D-04. 110 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.85D-08 1.21D-05. 46 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.66D-11 3.72D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 3.18D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 744 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.272 -13.749 238.233 17.216 3.936 195.184 297.106 -28.990 359.027 44.883 8.472 337.780 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT123723.900S Thu Sep 2 20:56:01 2021 1.55132014e+00 -6.72617332e-01 -8.17172590e-01 2.21271548e+02 -1.37485218e+01 2.38233253e+02 1.72159360e+01 3.93643768e+00 1.95183661e+02 -5.0381 -0.0017 -0.0012 0.0016 0.9991 3.7106 21.6162 28.1401 40.2275 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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-0.000002334 -0.000003030 0.000001849 -0.000001121 0.000001518 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 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF2/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RR CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2211.2671404432 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 -0.0503295725 0.000000 5.379684 0.000000 3.034140 6.806347 0.000000 4.581744 6.699688 2.247435 0.000000 4.303309 6.549684 3.671747 2.941020 0.000000 4.232062 6.004411 4.532595 4.083805 1.359845 0.000000 6.193708 6.885791 5.645417 4.250910 2.193504 2.264410 0.000000 3.195989 6.093438 1.409487 1.420948 2.471425 3.373052 4.298215 0.000000 4.134741 7.156803 1.444324 2.359785 4.717784 5.678028 6.439112 2.309316 0.000000 4.977275 7.005031 2.348828 1.432209 4.331855 5.406502 5.630328 2.283274 1.548099 0.000000 4.112056 6.646684 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2.772523 5.313265 0.000000 4.539383 2.726784 4.800739 4.127639 4.413513 4.322308 4.806045 3.830936 5.062387 4.556279 4.976195 4.690561 2.440836 5.977604 2.783029 1.389699 6.369321 2.419161 0.000000 5.547785 7.034298 4.518270 3.102145 1.352478 2.214705 1.320377 3.234399 5.288143 4.518487 6.400140 2.531111 3.685587 7.380845 4.715639 3.674659 8.563498 5.559148 4.694387 0.000000 3.984851 1.754994 5.091313 4.994987 4.970679 4.620075 5.614522 4.338484 5.511627 5.370654 5.189106 5.109964 2.801758 5.875989 2.397619 2.390038 6.057209 1.389235 1.389338 5.538525 0.000000 5.450787 6.231243 5.579750 4.665655 2.091396 1.321854 1.363259 4.286655 6.573706 6.030678 7.408033 3.482416 4.098784 8.213791 4.621270 4.037761 9.201433 5.078407 4.543288 2.096815 5.035893 0.000000 4.829706 8.236714 2.035308 3.030192 5.340817 6.393777 7.114097 3.101016 1.093457 2.198580 2.161570 4.098103 4.142153 2.776892 4.828999 4.962922 4.221270 6.033967 6.146146 5.881805 6.591058 7.314550 0.000000 5.224568 6.383064 3.062024 2.083909 4.818257 5.740174 5.878983 2.836100 2.195044 1.095860 2.591577 4.257451 3.058381 4.106601 4.174544 2.956596 5.010889 4.965256 3.988393 4.931033 4.872052 6.258077 2.996754 0.000000 5.969951 8.011379 3.135838 2.046440 4.929410 6.123559 6.072121 3.155560 2.220521 1.089799 3.310394 4.212428 4.089255 4.615473 5.279476 4.260701 5.820150 6.325744 5.496363 4.914119 6.401625 6.655624 2.389065 1.783923 0.000000 3.735966 5.566295 2.706515 3.503859 5.471885 6.049256 7.001727 3.135944 2.142620 2.768227 1.095852 4.599739 2.829135 2.164445 3.081080 3.364731 2.754699 3.756602 4.002784 6.121556 4.154315 6.903105 3.055113 2.465231 3.696513 0.000000 5.193218 7.186507 3.381887 4.047022 6.562546 7.374499 8.083556 4.119329 2.138297 2.800489 1.098354 5.560461 4.304869 2.168919 4.766885 4.740396 2.813034 5.516177 5.499508 7.057253 5.833294 8.197171 2.511706 2.612787 3.275137 1.760156 0.000000 2.817104 6.799430 2.611778 3.326567 2.061295 2.517345 4.226902 2.160034 4.010544 4.345904 4.926000 1.086946 2.844960 5.250848 3.096673 3.993120 6.461306 4.345493 5.030480 3.352511 5.160081 3.769785 4.495787 4.994109 5.062101 4.826311 5.914044 0.000000 4.305669 7.857675 2.609660 2.538270 2.092550 3.258527 4.022646 2.135498 3.657120 3.638199 4.980340 1.090082 3.467864 5.580883 4.278263 4.337654 6.982832 5.581114 5.626016 2.806052 6.136949 4.148262 3.900727 4.514705 4.017720 5.112616 5.769042 1.780631 0.000000 4.714853 8.313262 3.385310 5.133437 7.045048 7.782514 8.982045 4.684451 2.801719 4.255069 2.157238 5.729463 5.143466 1.096938 5.172697 6.108404 2.164575 6.111238 6.935191 7.867256 6.917431 8.872237 2.580486 4.582839 4.706049 3.065460 2.494976 5.701959 5.808772 0.000000 3.001077 6.993381 2.623704 4.656434 5.974228 6.483290 7.965690 3.781795 2.742802 4.185928 2.145681 4.722694 3.958230 1.093132 3.661758 5.097724 2.162224 4.597125 5.823860 6.975201 5.591352 7.640196 3.037666 4.476332 4.956322 2.521913 3.059480 4.482831 5.066229 1.756321 0.000000 4.902603 4.866711 3.853031 2.332010 3.356109 3.898834 3.786633 2.685336 3.960653 2.969382 4.436713 3.594863 2.134491 5.722936 3.367794 1.081834 6.533651 3.854234 2.140248 3.281349 3.371530 4.076390 4.925984 2.602719 3.721241 3.807107 4.865291 4.344874 4.253042 6.448412 5.667247 0.000000 5.591448 7.595537 5.018274 6.339898 8.366461 8.911295 10.055720 5.961531 4.249540 5.298527 2.810601 7.279528 5.805207 2.182300 5.625620 6.407214 1.094916 6.043193 6.792375 9.117879 6.605747 9.884242 4.481169 5.074126 5.872872 3.095985 2.634555 7.283185 7.625097 2.535581 3.080296 6.868358 0.000000 4.231786 6.131793 4.533569 5.963493 7.482108 7.795923 9.158593 5.279443 4.212872 5.250889 2.809941 6.509396 4.787481 2.175820 4.273567 5.459714 1.094526 4.505748 5.663132 8.359045 5.207557 8.791606 4.758558 4.991694 6.083591 2.571802 3.190209 6.362232 7.067950 3.078385 2.515579 6.150202 1.767388 0.000000 4.918878 7.792557 5.041385 6.829678 8.364232 8.767553 10.247196 6.115369 4.724075 6.049557 3.497812 7.188702 5.978071 2.180331 5.471718 6.862776 1.093118 5.924751 7.249632 9.323837 6.804469 9.881358 4.896723 6.035141 6.727091 3.767375 3.809057 6.933293 7.563355 2.504986 2.511738 7.489830 1.767523 1.766210 0.000000 2.787081 2.859397 5.070340 5.834860 5.497069 4.994383 6.666731 4.738357 5.765404 6.172649 5.294159 5.295935 3.413842 5.407022 2.149863 3.853441 5.444511 1.080980 3.399620 6.462770 2.152180 5.791812 6.722521 5.921722 7.261559 4.407105 6.146488 4.911188 6.328529 6.448879 4.841499 4.935083 6.247871 4.566053 5.889199 0.000000 5.620647 2.871955 5.711815 4.731670 5.079029 4.985062 5.048839 4.686008 5.834093 5.117083 5.745404 5.523232 3.419782 6.850891 3.864796 2.155331 7.179623 3.398857 1.081838 5.105717 2.150552 4.943018 6.903374 4.423536 5.947102 4.777603 6.121566 5.962603 6.402301 7.790593 6.793300 2.477336 7.490623 6.460432 8.103587 4.292970 0.000000 6.096489 7.682722 4.512041 2.780500 2.136130 3.239523 2.150525 3.344101 5.055644 4.108942 6.289535 2.858143 4.069726 7.368906 5.268276 4.009619 8.620136 6.199116 5.156131 1.078392 6.138993 3.155304 5.531831 4.598561 4.282922 6.139854 6.823471 3.847129 2.800221 7.748523 7.085542 3.380308 9.078164 8.519746 9.421519 7.157719 5.500638 0.000000 6.003051 6.200329 6.513540 5.676411 3.131853 2.100066 2.154089 5.238298 7.526794 7.006579 8.258551 4.468213 4.848619 9.020982 5.172399 4.691393 9.913927 5.387863 4.917932 3.137836 5.263009 1.079138 8.308173 7.151865 7.668939 7.671401 9.061137 4.612827 5.175379 9.736599 8.412807 4.823094 10.621841 9.419538 10.568655 5.984056 5.218679 4.168053 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2642181 0.2275989 0.1566307 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= 2.00D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.93D-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= 618 617 617 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24558047184 -1817.24558047212 -0.000000000280 -1817.24558047198 0.000000000140 -1817.24558047 3 1.811399622272e+03 -8.698595003873e+03 2.858732990258e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2255.600S Thu Sep 2 20:58:32 2021 GINC-DUBNIO PAULAPLA 02-Sep-2021 0 Wavefunction propiconazole_RR CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2455805 RMSD=4.745e-10 Dipole=-1.6749973,0.2853436,-0.79984 Quadrupole=-3.130518,0.357728,2.77279,-7.0427509,3.6498135,-1.3639856 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.8136608845 -0.7629442436 2.2470270689 0 1.9840699086 -4.11521563 -0.8955795005 0 -1.7900504765 1.4069838942 0.3644546018 0 -0.4592587486 2.1096166932 -1.3047565483 0 1.7739113699 2.2571841216 0.6033241605 0 2.6540451275 1.4507915195 1.25468734 0 3.6806966745 2.5428928202 -0.4426209338 0 -0.4485636817 1.4099517618 -0.0680486528 0 -2.6364878924 1.3493951992 -0.8044329407 0 -1.6852380652 1.7569728054 -1.9557861954 0 -3.2594499128 -0.0314253816 -0.9766358487 0 0.3623630467 2.2438688886 0.9341515655 0 0.1299705667 -0.0037393317 -0.2462435024 0 -4.1501116129 -0.4435269852 0.1981570146 0 0.0147074584 -1.0148307764 0.7159027994 0 0.8644463848 -0.2958800696 -1.3988126 0 -4.7023417162 -1.8625597958 0.0442646898 0 0.5734063229 -2.2750975464 0.5207908593 0 1.438338533 -1.542693493 -1.6164537428 0 2.4070493316 2.8895969474 -0.4107703312 0 1.2781619286 -2.527400976 -0.6495237639 0 3.7790962763 1.6629750418 0.5939778933 0 -3.4166462018 2.0986991026 -0.6446027894 0 -1.522806301 0.922377737 -2.6471448271 0 -2.0265594229 2.6285084125 -2.5139858224 0 -2.4549873597 -0.7636751979 -1.1090852289 0 -3.8409728876 -0.0300081348 -1.9084145208 0 0.2579817116 1.8231196369 1.9309092351 0 -0.0363241763 3.2583108197 0.9188541239 0 -4.9779129539 0.2700505579 0.2920937915 0 -3.5670214273 -0.3694246741 1.1198138617 0 0.9916167027 0.4846428479 -2.1370371373 0 -5.2996727216 -1.9614947343 -0.8680123025 0 -3.8895854133 -2.5936152367 -0.0102604946 0 -5.3381530964 -2.1355877094 0.8904955787 0 0.4683241528 -3.0398615981 1.2775014007 0 2.0041376193 -1.744305129 -2.5162301779 0 1.8994743105 3.5647994089 -1.0811426107 0 4.6996045685 1.1718990135 0.8697445385 Gaussian 16 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF2/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propiconazole_RR CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2211.2671404432 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 -0.0503295725 0.000000 5.379684 0.000000 3.034140 6.806347 0.000000 4.581744 6.699688 2.247435 0.000000 4.303309 6.549684 3.671747 2.941020 0.000000 4.232062 6.004411 4.532595 4.083805 1.359845 0.000000 6.193708 6.885791 5.645417 4.250910 2.193504 2.264410 0.000000 3.195989 6.093438 1.409487 1.420948 2.471425 3.373052 4.298215 0.000000 4.134741 7.156803 1.444324 2.359785 4.717784 5.678028 6.439112 2.309316 0.000000 4.977275 7.005031 2.348828 1.432209 4.331855 5.406502 5.630328 2.283274 1.548099 0.000000 4.112056 6.646684 2.454930 3.540169 5.750542 6.491933 7.421450 3.286971 1.524599 2.575897 0.000000 3.485341 6.812915 2.378616 2.388681 1.449860 2.446124 3.605032 1.535391 3.579925 3.575119 4.684613 0.000000 2.771864 4.556705 2.459588 2.435963 2.921657 3.277103 4.373963 1.537848 3.129831 3.052479 3.467335 2.549330 0.000000 3.928333 7.232271 3.003653 4.732831 6.523193 7.141516 8.405406 4.148217 2.551630 3.944271 1.530766 5.303415 4.325507 0.000000 1.758972 4.010941 3.040699 3.750984 3.716659 3.651806 5.238230 2.590129 3.863913 4.208400 3.814693 3.284451 1.400470 4.235583 0.000000 4.040587 4.011748 3.613199 2.747263 3.369542 3.646174 4.111472 2.530769 3.913663 3.320439 4.153877 3.484987 1.397575 5.264780 2.389763 0.000000 4.602516 7.117996 4.390202 5.966724 7.695888 8.158422 9.482637 5.368107 3.912121 5.118997 2.545040 6.580721 5.185639 1.530456 4.839452 5.960376 0.000000 2.681502 2.717004 4.378138 4.860529 4.689307 4.330117 5.813471 3.869204 5.019620 5.243329 4.686911 4.542737 2.438041 5.076452 1.392295 2.772523 5.313265 0.000000 4.539383 2.726784 4.800739 4.127639 4.413513 4.322308 4.806045 3.830936 5.062387 4.556279 4.976195 4.690561 2.440836 5.977604 2.783029 1.389699 6.369321 2.419161 0.000000 5.547785 7.034298 4.518270 3.102145 1.352478 2.214705 1.320377 3.234399 5.288143 4.518487 6.400140 2.531111 3.685587 7.380845 4.715639 3.674659 8.563498 5.559148 4.694387 0.000000 3.984851 1.754994 5.091313 4.994987 4.970679 4.620075 5.614522 4.338484 5.511627 5.370654 5.189106 5.109964 2.801758 5.875989 2.397619 2.390038 6.057209 1.389235 1.389338 5.538525 0.000000 5.450787 6.231243 5.579750 4.665655 2.091396 1.321854 1.363259 4.286655 6.573706 6.030678 7.408033 3.482416 4.098784 8.213791 4.621270 4.037761 9.201433 5.078407 4.543288 2.096815 5.035893 0.000000 4.829706 8.236714 2.035308 3.030192 5.340817 6.393777 7.114097 3.101016 1.093457 2.198580 2.161570 4.098103 4.142153 2.776892 4.828999 4.962922 4.221270 6.033967 6.146146 5.881805 6.591058 7.314550 0.000000 5.224568 6.383064 3.062024 2.083909 4.818257 5.740174 5.878983 2.836100 2.195044 1.095860 2.591577 4.257451 3.058381 4.106601 4.174544 2.956596 5.010889 4.965256 3.988393 4.931033 4.872052 6.258077 2.996754 0.000000 5.969951 8.011379 3.135838 2.046440 4.929410 6.123559 6.072121 3.155560 2.220521 1.089799 3.310394 4.212428 4.089255 4.615473 5.279476 4.260701 5.820150 6.325744 5.496363 4.914119 6.401625 6.655624 2.389065 1.783923 0.000000 3.735966 5.566295 2.706515 3.503859 5.471885 6.049256 7.001727 3.135944 2.142620 2.768227 1.095852 4.599739 2.829135 2.164445 3.081080 3.364731 2.754699 3.756602 4.002784 6.121556 4.154315 6.903105 3.055113 2.465231 3.696513 0.000000 5.193218 7.186507 3.381887 4.047022 6.562546 7.374499 8.083556 4.119329 2.138297 2.800489 1.098354 5.560461 4.304869 2.168919 4.766885 4.740396 2.813034 5.516177 5.499508 7.057253 5.833294 8.197171 2.511706 2.612787 3.275137 1.760156 0.000000 2.817104 6.799430 2.611778 3.326567 2.061295 2.517345 4.226902 2.160034 4.010544 4.345904 4.926000 1.086946 2.844960 5.250848 3.096673 3.993120 6.461306 4.345493 5.030480 3.352511 5.160081 3.769785 4.495787 4.994109 5.062101 4.826311 5.914044 0.000000 4.305669 7.857675 2.609660 2.538270 2.092550 3.258527 4.022646 2.135498 3.657120 3.638199 4.980340 1.090082 3.467864 5.580883 4.278263 4.337654 6.982832 5.581114 5.626016 2.806052 6.136949 4.148262 3.900727 4.514705 4.017720 5.112616 5.769042 1.780631 0.000000 4.714853 8.313262 3.385310 5.133437 7.045048 7.782514 8.982045 4.684451 2.801719 4.255069 2.157238 5.729463 5.143466 1.096938 5.172697 6.108404 2.164575 6.111238 6.935191 7.867256 6.917431 8.872237 2.580486 4.582839 4.706049 3.065460 2.494976 5.701959 5.808772 0.000000 3.001077 6.993381 2.623704 4.656434 5.974228 6.483290 7.965690 3.781795 2.742802 4.185928 2.145681 4.722694 3.958230 1.093132 3.661758 5.097724 2.162224 4.597125 5.823860 6.975201 5.591352 7.640196 3.037666 4.476332 4.956322 2.521913 3.059480 4.482831 5.066229 1.756321 0.000000 4.902603 4.866711 3.853031 2.332010 3.356109 3.898834 3.786633 2.685336 3.960653 2.969382 4.436713 3.594863 2.134491 5.722936 3.367794 1.081834 6.533651 3.854234 2.140248 3.281349 3.371530 4.076390 4.925984 2.602719 3.721241 3.807107 4.865291 4.344874 4.253042 6.448412 5.667247 0.000000 5.591448 7.595537 5.018274 6.339898 8.366461 8.911295 10.055720 5.961531 4.249540 5.298527 2.810601 7.279528 5.805207 2.182300 5.625620 6.407214 1.094916 6.043193 6.792375 9.117879 6.605747 9.884242 4.481169 5.074126 5.872872 3.095985 2.634555 7.283185 7.625097 2.535581 3.080296 6.868358 0.000000 4.231786 6.131793 4.533569 5.963493 7.482108 7.795923 9.158593 5.279443 4.212872 5.250889 2.809941 6.509396 4.787481 2.175820 4.273567 5.459714 1.094526 4.505748 5.663132 8.359045 5.207557 8.791606 4.758558 4.991694 6.083591 2.571802 3.190209 6.362232 7.067950 3.078385 2.515579 6.150202 1.767388 0.000000 4.918878 7.792557 5.041385 6.829678 8.364232 8.767553 10.247196 6.115369 4.724075 6.049557 3.497812 7.188702 5.978071 2.180331 5.471718 6.862776 1.093118 5.924751 7.249632 9.323837 6.804469 9.881358 4.896723 6.035141 6.727091 3.767375 3.809057 6.933293 7.563355 2.504986 2.511738 7.489830 1.767523 1.766210 0.000000 2.787081 2.859397 5.070340 5.834860 5.497069 4.994383 6.666731 4.738357 5.765404 6.172649 5.294159 5.295935 3.413842 5.407022 2.149863 3.853441 5.444511 1.080980 3.399620 6.462770 2.152180 5.791812 6.722521 5.921722 7.261559 4.407105 6.146488 4.911188 6.328529 6.448879 4.841499 4.935083 6.247871 4.566053 5.889199 0.000000 5.620647 2.871955 5.711815 4.731670 5.079029 4.985062 5.048839 4.686008 5.834093 5.117083 5.745404 5.523232 3.419782 6.850891 3.864796 2.155331 7.179623 3.398857 1.081838 5.105717 2.150552 4.943018 6.903374 4.423536 5.947102 4.777603 6.121566 5.962603 6.402301 7.790593 6.793300 2.477336 7.490623 6.460432 8.103587 4.292970 0.000000 6.096489 7.682722 4.512041 2.780500 2.136130 3.239523 2.150525 3.344101 5.055644 4.108942 6.289535 2.858143 4.069726 7.368906 5.268276 4.009619 8.620136 6.199116 5.156131 1.078392 6.138993 3.155304 5.531831 4.598561 4.282922 6.139854 6.823471 3.847129 2.800221 7.748523 7.085542 3.380308 9.078164 8.519746 9.421519 7.157719 5.500638 0.000000 6.003051 6.200329 6.513540 5.676411 3.131853 2.100066 2.154089 5.238298 7.526794 7.006579 8.258551 4.468213 4.848619 9.020982 5.172399 4.691393 9.913927 5.387863 4.917932 3.137836 5.263009 1.079138 8.308173 7.151865 7.668939 7.671401 9.061137 4.612827 5.175379 9.736599 8.412807 4.823094 10.621841 9.419538 10.568655 5.984056 5.218679 4.168053 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2642181 0.2275989 0.1566307 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= 2.00D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.93D-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= 618 617 617 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24558047185 -1817.24558047202 -0.000000000171 -1817.24558047209 -0.000000000070 -1817.24558047 3 1.811399622272e+03 -8.698595003873e+03 2.858732990258e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9568 250.13 0.0028 0.000 87 90 -0.40300 87 91 -0.10304 89 90 -0.17634 89 91 0.52651 -1817.06342275 2 Singlet-A 5.3766 230.60 0.0358 0.000 87 90 -0.14831 87 91 0.13778 88 90 -0.44228 89 90 0.49007 89 91 0.12676 3 Singlet-A 5.4937 225.68 0.0197 0.000 87 91 -0.15394 88 90 -0.40020 88 91 0.45712 89 90 -0.24984 89 91 -0.18293 4 Singlet-A 5.5253 224.39 0.0369 0.000 87 91 0.22447 88 90 0.32939 88 91 0.49724 89 90 0.26188 5 Singlet-A 5.7966 213.89 0.0172 0.000 85 90 0.60961 86 90 -0.11840 87 90 0.18756 87 91 0.10412 89 91 0.10302 89 92 0.11126 89 93 -0.11617 6 Singlet-A 5.8037 213.63 0.0006 0.000 85 90 -0.16126 89 92 0.46384 89 93 -0.45079 89 94 -0.12557 7 Singlet-A 5.8478 212.02 0.0013 0.000 86 90 0.67078 87 91 0.13074 8 Singlet-A 5.8864 210.63 0.0150 0.000 85 91 0.60203 86 90 -0.12535 87 90 -0.13332 87 91 0.23626 89 91 -0.11692 9 Singlet-A 5.9141 209.64 0.0032 0.000 86 91 0.67963 10 Singlet-A 6.0129 206.20 0.0134 0.000 86 92 0.49242 86 93 0.27300 86 94 0.21868 89 92 -0.21016 89 93 -0.20488 89 94 -0.10944 PT52448.100S Thu Sep 2 21:53:30 2021 GINC-DUBNIO PAULAPLA 02-Sep-2021 0 Electronic spectrum propiconazole_RR CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2455805 RMSD=4.684e-10 PG=C01[X(C15H17Cl2N3O2)] 0 -0.8136608845 -0.7629442436 2.2470270689 0 1.9840699086 -4.11521563 -0.8955795005 0 -1.7900504765 1.4069838942 0.3644546018 0 -0.4592587486 2.1096166932 -1.3047565483 0 1.7739113699 2.2571841216 0.6033241605 0 2.6540451275 1.4507915195 1.25468734 0 3.6806966745 2.5428928202 -0.4426209338 0 -0.4485636817 1.4099517618 -0.0680486528 0 -2.6364878924 1.3493951992 -0.8044329407 0 -1.6852380652 1.7569728054 -1.9557861954 0 -3.2594499128 -0.0314253816 -0.9766358487 0 0.3623630467 2.2438688886 0.9341515655 0 0.1299705667 -0.0037393317 -0.2462435024 0 -4.1501116129 -0.4435269852 0.1981570146 0 0.0147074584 -1.0148307764 0.7159027994 0 0.8644463848 -0.2958800696 -1.3988126 0 -4.7023417162 -1.8625597958 0.0442646898 0 0.5734063229 -2.2750975464 0.5207908593 0 1.438338533 -1.542693493 -1.6164537428 0 2.4070493316 2.8895969474 -0.4107703312 0 1.2781619286 -2.527400976 -0.6495237639 0 3.7790962763 1.6629750418 0.5939778933 0 -3.4166462018 2.0986991026 -0.6446027894 0 -1.522806301 0.922377737 -2.6471448271 0 -2.0265594229 2.6285084125 -2.5139858224 0 -2.4549873597 -0.7636751979 -1.1090852289 0 -3.8409728876 -0.0300081348 -1.9084145208 0 0.2579817116 1.8231196369 1.9309092351 0 -0.0363241763 3.2583108197 0.9188541239 0 -4.9779129539 0.2700505579 0.2920937915 0 -3.5670214273 -0.3694246741 1.1198138617 0 0.9916167027 0.4846428479 -2.1370371373 0 -5.2996727216 -1.9614947343 -0.8680123025 0 -3.8895854133 -2.5936152367 -0.0102604946 0 -5.3381530964 -2.1355877094 0.8904955787 0 0.4683241528 -3.0398615981 1.2775014007 0 2.0041376193 -1.744305129 -2.5162301779 0 1.8994743105 3.5647994089 -1.0811426107 0 4.6996045685 1.1718990135 0.8697445385 Gaussian 16 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF2/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RR CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1159 A 1027 A 1027 1497 1159 89 89 2211.2671404432 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 -0.0503295725 0.000000 5.379684 0.000000 3.034140 6.806347 0.000000 4.581744 6.699688 2.247435 0.000000 4.303309 6.549684 3.671747 2.941020 0.000000 4.232062 6.004411 4.532595 4.083805 1.359845 0.000000 6.193708 6.885791 5.645417 4.250910 2.193504 2.264410 0.000000 3.195989 6.093438 1.409487 1.420948 2.471425 3.373052 4.298215 0.000000 4.134741 7.156803 1.444324 2.359785 4.717784 5.678028 6.439112 2.309316 0.000000 4.977275 7.005031 2.348828 1.432209 4.331855 5.406502 5.630328 2.283274 1.548099 0.000000 4.112056 6.646684 2.454930 3.540169 5.750542 6.491933 7.421450 3.286971 1.524599 2.575897 0.000000 3.485341 6.812915 2.378616 2.388681 1.449860 2.446124 3.605032 1.535391 3.579925 3.575119 4.684613 0.000000 2.771864 4.556705 2.459588 2.435963 2.921657 3.277103 4.373963 1.537848 3.129831 3.052479 3.467335 2.549330 0.000000 3.928333 7.232271 3.003653 4.732831 6.523193 7.141516 8.405406 4.148217 2.551630 3.944271 1.530766 5.303415 4.325507 0.000000 1.758972 4.010941 3.040699 3.750984 3.716659 3.651806 5.238230 2.590129 3.863913 4.208400 3.814693 3.284451 1.400470 4.235583 0.000000 4.040587 4.011748 3.613199 2.747263 3.369542 3.646174 4.111472 2.530769 3.913663 3.320439 4.153877 3.484987 1.397575 5.264780 2.389763 0.000000 4.602516 7.117996 4.390202 5.966724 7.695888 8.158422 9.482637 5.368107 3.912121 5.118997 2.545040 6.580721 5.185639 1.530456 4.839452 5.960376 0.000000 2.681502 2.717004 4.378138 4.860529 4.689307 4.330117 5.813471 3.869204 5.019620 5.243329 4.686911 4.542737 2.438041 5.076452 1.392295 2.772523 5.313265 0.000000 4.539383 2.726784 4.800739 4.127639 4.413513 4.322308 4.806045 3.830936 5.062387 4.556279 4.976195 4.690561 2.440836 5.977604 2.783029 1.389699 6.369321 2.419161 0.000000 5.547785 7.034298 4.518270 3.102145 1.352478 2.214705 1.320377 3.234399 5.288143 4.518487 6.400140 2.531111 3.685587 7.380845 4.715639 3.674659 8.563498 5.559148 4.694387 0.000000 3.984851 1.754994 5.091313 4.994987 4.970679 4.620075 5.614522 4.338484 5.511627 5.370654 5.189106 5.109964 2.801758 5.875989 2.397619 2.390038 6.057209 1.389235 1.389338 5.538525 0.000000 5.450787 6.231243 5.579750 4.665655 2.091396 1.321854 1.363259 4.286655 6.573706 6.030678 7.408033 3.482416 4.098784 8.213791 4.621270 4.037761 9.201433 5.078407 4.543288 2.096815 5.035893 0.000000 4.829706 8.236714 2.035308 3.030192 5.340817 6.393777 7.114097 3.101016 1.093457 2.198580 2.161570 4.098103 4.142153 2.776892 4.828999 4.962922 4.221270 6.033967 6.146146 5.881805 6.591058 7.314550 0.000000 5.224568 6.383064 3.062024 2.083909 4.818257 5.740174 5.878983 2.836100 2.195044 1.095860 2.591577 4.257451 3.058381 4.106601 4.174544 2.956596 5.010889 4.965256 3.988393 4.931033 4.872052 6.258077 2.996754 0.000000 5.969951 8.011379 3.135838 2.046440 4.929410 6.123559 6.072121 3.155560 2.220521 1.089799 3.310394 4.212428 4.089255 4.615473 5.279476 4.260701 5.820150 6.325744 5.496363 4.914119 6.401625 6.655624 2.389065 1.783923 0.000000 3.735966 5.566295 2.706515 3.503859 5.471885 6.049256 7.001727 3.135944 2.142620 2.768227 1.095852 4.599739 2.829135 2.164445 3.081080 3.364731 2.754699 3.756602 4.002784 6.121556 4.154315 6.903105 3.055113 2.465231 3.696513 0.000000 5.193218 7.186507 3.381887 4.047022 6.562546 7.374499 8.083556 4.119329 2.138297 2.800489 1.098354 5.560461 4.304869 2.168919 4.766885 4.740396 2.813034 5.516177 5.499508 7.057253 5.833294 8.197171 2.511706 2.612787 3.275137 1.760156 0.000000 2.817104 6.799430 2.611778 3.326567 2.061295 2.517345 4.226902 2.160034 4.010544 4.345904 4.926000 1.086946 2.844960 5.250848 3.096673 3.993120 6.461306 4.345493 5.030480 3.352511 5.160081 3.769785 4.495787 4.994109 5.062101 4.826311 5.914044 0.000000 4.305669 7.857675 2.609660 2.538270 2.092550 3.258527 4.022646 2.135498 3.657120 3.638199 4.980340 1.090082 3.467864 5.580883 4.278263 4.337654 6.982832 5.581114 5.626016 2.806052 6.136949 4.148262 3.900727 4.514705 4.017720 5.112616 5.769042 1.780631 0.000000 4.714853 8.313262 3.385310 5.133437 7.045048 7.782514 8.982045 4.684451 2.801719 4.255069 2.157238 5.729463 5.143466 1.096938 5.172697 6.108404 2.164575 6.111238 6.935191 7.867256 6.917431 8.872237 2.580486 4.582839 4.706049 3.065460 2.494976 5.701959 5.808772 0.000000 3.001077 6.993381 2.623704 4.656434 5.974228 6.483290 7.965690 3.781795 2.742802 4.185928 2.145681 4.722694 3.958230 1.093132 3.661758 5.097724 2.162224 4.597125 5.823860 6.975201 5.591352 7.640196 3.037666 4.476332 4.956322 2.521913 3.059480 4.482831 5.066229 1.756321 0.000000 4.902603 4.866711 3.853031 2.332010 3.356109 3.898834 3.786633 2.685336 3.960653 2.969382 4.436713 3.594863 2.134491 5.722936 3.367794 1.081834 6.533651 3.854234 2.140248 3.281349 3.371530 4.076390 4.925984 2.602719 3.721241 3.807107 4.865291 4.344874 4.253042 6.448412 5.667247 0.000000 5.591448 7.595537 5.018274 6.339898 8.366461 8.911295 10.055720 5.961531 4.249540 5.298527 2.810601 7.279528 5.805207 2.182300 5.625620 6.407214 1.094916 6.043193 6.792375 9.117879 6.605747 9.884242 4.481169 5.074126 5.872872 3.095985 2.634555 7.283185 7.625097 2.535581 3.080296 6.868358 0.000000 4.231786 6.131793 4.533569 5.963493 7.482108 7.795923 9.158593 5.279443 4.212872 5.250889 2.809941 6.509396 4.787481 2.175820 4.273567 5.459714 1.094526 4.505748 5.663132 8.359045 5.207557 8.791606 4.758558 4.991694 6.083591 2.571802 3.190209 6.362232 7.067950 3.078385 2.515579 6.150202 1.767388 0.000000 4.918878 7.792557 5.041385 6.829678 8.364232 8.767553 10.247196 6.115369 4.724075 6.049557 3.497812 7.188702 5.978071 2.180331 5.471718 6.862776 1.093118 5.924751 7.249632 9.323837 6.804469 9.881358 4.896723 6.035141 6.727091 3.767375 3.809057 6.933293 7.563355 2.504986 2.511738 7.489830 1.767523 1.766210 0.000000 2.787081 2.859397 5.070340 5.834860 5.497069 4.994383 6.666731 4.738357 5.765404 6.172649 5.294159 5.295935 3.413842 5.407022 2.149863 3.853441 5.444511 1.080980 3.399620 6.462770 2.152180 5.791812 6.722521 5.921722 7.261559 4.407105 6.146488 4.911188 6.328529 6.448879 4.841499 4.935083 6.247871 4.566053 5.889199 0.000000 5.620647 2.871955 5.711815 4.731670 5.079029 4.985062 5.048839 4.686008 5.834093 5.117083 5.745404 5.523232 3.419782 6.850891 3.864796 2.155331 7.179623 3.398857 1.081838 5.105717 2.150552 4.943018 6.903374 4.423536 5.947102 4.777603 6.121566 5.962603 6.402301 7.790593 6.793300 2.477336 7.490623 6.460432 8.103587 4.292970 0.000000 6.096489 7.682722 4.512041 2.780500 2.136130 3.239523 2.150525 3.344101 5.055644 4.108942 6.289535 2.858143 4.069726 7.368906 5.268276 4.009619 8.620136 6.199116 5.156131 1.078392 6.138993 3.155304 5.531831 4.598561 4.282922 6.139854 6.823471 3.847129 2.800221 7.748523 7.085542 3.380308 9.078164 8.519746 9.421519 7.157719 5.500638 0.000000 6.003051 6.200329 6.513540 5.676411 3.131853 2.100066 2.154089 5.238298 7.526794 7.006579 8.258551 4.468213 4.848619 9.020982 5.172399 4.691393 9.913927 5.387863 4.917932 3.137836 5.263009 1.079138 8.308173 7.151865 7.668939 7.671401 9.061137 4.612827 5.175379 9.736599 8.412807 4.823094 10.621841 9.419538 10.568655 5.984056 5.218679 4.168053 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2642181 0.2275989 0.1566307 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= 1.14D-06 NBF= 1027 NBsUse= 1023 1.00D-06 EigRej= 9.84D-07 NBFU= 1023 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1144 1144 1144 1144 1144 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24999157531 -1817.31728365627 -0.067292080965 -1817.31702279703 0.000260859243 -1817.31779798031 -0.000775183276 -1817.31782500069 -0.000027020381 -1817.31783343703 -0.000008436337 -1817.31783503232 -0.000001595288 -1817.31783509778 -0.000000065467 -1817.31783510862 -0.000000010835 -1817.31783510983 -0.000000001215 -1817.31783510979 0.000000000039 -1817.31783510967 0.000000000124 -1817.31783510982 -0.000000000152 -1817.31783511 13 1.811083197296e+03 -8.698741700427e+03 2.859123857150e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT57146.800S Thu Sep 2 22:54:10 2021 GINC-DUBNIO PAULAPLA 02-Sep-2021 0 Single Point propiconazole_RR CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3178351 RMSD=2.668e-09 Dipole=-1.6371899,0.3004964,-0.765908 Quadrupole=-3.0463083,0.364713,2.6815953,-6.829009,3.4974651,-1.2950243 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.8136608845 -0.7629442436 2.2470270689 0 1.9840699086 -4.11521563 -0.8955795005 0 -1.7900504765 1.4069838942 0.3644546018 0 -0.4592587486 2.1096166932 -1.3047565483 0 1.7739113699 2.2571841216 0.6033241605 0 2.6540451275 1.4507915195 1.25468734 0 3.6806966745 2.5428928202 -0.4426209338 0 -0.4485636817 1.4099517618 -0.0680486528 0 -2.6364878924 1.3493951992 -0.8044329407 0 -1.6852380652 1.7569728054 -1.9557861954 0 -3.2594499128 -0.0314253816 -0.9766358487 0 0.3623630467 2.2438688886 0.9341515655 0 0.1299705667 -0.0037393317 -0.2462435024 0 -4.1501116129 -0.4435269852 0.1981570146 0 0.0147074584 -1.0148307764 0.7159027994 0 0.8644463848 -0.2958800696 -1.3988126 0 -4.7023417162 -1.8625597958 0.0442646898 0 0.5734063229 -2.2750975464 0.5207908593 0 1.438338533 -1.542693493 -1.6164537428 0 2.4070493316 2.8895969474 -0.4107703312 0 1.2781619286 -2.527400976 -0.6495237639 0 3.7790962763 1.6629750418 0.5939778933 0 -3.4166462018 2.0986991026 -0.6446027894 0 -1.522806301 0.922377737 -2.6471448271 0 -2.0265594229 2.6285084125 -2.5139858224 0 -2.4549873597 -0.7636751979 -1.1090852289 0 -3.8409728876 -0.0300081348 -1.9084145208 0 0.2579817116 1.8231196369 1.9309092351 0 -0.0363241763 3.2583108197 0.9188541239 0 -4.9779129539 0.2700505579 0.2920937915 0 -3.5670214273 -0.3694246741 1.1198138617 0 0.9916167027 0.4846428479 -2.1370371373 0 -5.2996727216 -1.9614947343 -0.8680123025 0 -3.8895854133 -2.5936152367 -0.0102604946 0 -5.3381530964 -2.1355877094 0.8904955787 0 0.4683241528 -3.0398615981 1.2775014007 0 2.0041376193 -1.744305129 -2.5162301779 0 1.8994743105 3.5647994089 -1.0811426107 0 4.6996045685 1.1718990135 0.8697445385