Gaussian 16 GINC-PALADIO PAULAPLA Optimization cyproconazole_RS CONF1 water EM64L-G16RevC.01 10-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 77 77 556 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H18ClN3O)] C1[X(C15H18ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 273.6329999999998 0 1 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512237/Gau-24136.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512237/" chk=/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RS/water/CONF1/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization cyproconazole_RS CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 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 1 34.9688527 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 1.0078250 3 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 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 19 10 32 4 12 18 20 18 20 7 8 9 21 8 22 23 24 25 10 11 26 12 13 27 28 29 30 31 14 15 16 33 17 34 19 35 19 36 37 38 1.7333 1.4088 0.9698 1.3378 1.4448 1.33 1.3099 1.3133 1.3431 1.4989 1.4971 1.5134 1.085 1.4973 1.0837 1.0825 1.0824 1.0839 1.5462 1.526 1.0964 1.5439 1.5254 1.0901 1.0903 1.0902 1.0889 1.088 1.394 1.3894 1.3849 1.0831 1.3883 1.0809 1.3859 1.0813 1.3831 1.0814 1.0782 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 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 10 4 4 12 3 18 7 7 8 8 9 6 6 8 8 22 6 6 7 7 24 6 6 6 10 10 11 2 2 2 9 9 12 9 9 9 27 27 28 3 3 3 10 10 30 10 10 14 13 13 16 13 13 17 14 14 19 15 15 19 3 3 5 1 1 16 4 4 5 2 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 12 18 18 20 20 9 21 9 21 21 22 23 22 23 23 24 25 24 25 25 10 11 26 11 26 26 9 12 13 12 13 13 27 28 29 28 29 29 10 30 31 30 31 31 14 15 15 16 33 33 17 34 34 19 35 35 19 36 36 5 37 37 16 17 17 5 38 38 108.4705 120.8055 109.4642 128.898 102.5906 102.1613 121.1791 115.7818 118.8211 115.3888 114.7865 118.1513 118.2628 117.5613 118.5682 114.0328 118.4105 117.7753 118.4933 117.7026 114.0864 112.4679 110.2314 107.7038 111.5433 107.0277 107.6205 107.0761 109.379 111.3291 110.1321 110.1398 108.7739 111.9901 112.2213 109.7611 107.9254 107.4212 107.2959 110.8365 109.0069 107.2463 110.2792 111.7532 107.5936 120.3469 121.5017 118.1506 121.4425 120.7058 117.8516 121.2232 120.5933 118.1799 119.0822 120.1139 120.8039 119.319 119.9741 120.7068 110.635 122.8866 126.4642 119.5526 119.6649 120.7826 115.1285 121.5422 123.3278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 12 18 4 4 4 18 18 18 4 4 12 12 3 3 20 20 18 18 9 9 21 21 9 9 21 21 7 7 7 8 8 8 21 21 21 22 22 23 23 6 6 6 11 11 11 26 26 26 6 6 6 10 10 10 26 26 26 2 2 2 9 9 9 13 13 13 2 2 9 9 12 12 10 10 15 15 10 10 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 4 4 12 12 12 12 12 12 18 18 18 18 20 20 18 18 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 9 12 13 20 20 10 30 31 10 30 31 5 37 5 37 5 38 3 37 4 38 22 23 22 23 24 25 24 25 10 11 26 10 11 26 10 11 26 24 25 24 25 2 12 13 2 12 13 2 12 13 27 28 29 27 28 29 27 28 29 3 30 31 3 30 31 3 30 31 14 15 14 15 14 15 16 33 16 33 17 34 17 34 19 35 19 35 19 36 19 36 1 17 1 17 1 16 1 16 -165.8031 -46.4801 73.7579 171.4754 1.0322 -58.7275 62.8287 179.0396 109.6691 -128.7748 -12.5638 -1.5285 179.7635 -170.9706 10.3214 -0.2378 179.3411 1.273 179.9239 -0.6356 179.7939 0.2577 -144.0432 147.0282 2.7272 140.298 -3.732 -1.963 -145.993 89.5053 -145.3312 -28.1826 159.9502 -74.8863 42.2623 -57.5714 67.5921 -175.2593 -143.5726 0.4736 0.2573 144.3034 63.8164 -55.0202 -174.9898 -60.6268 -179.4635 60.5669 -178.0961 63.0672 -56.9024 -61.1068 177.3239 58.1133 64.582 -56.9873 -176.1979 -178.3071 60.1236 -59.087 71.9175 -48.8883 -168.5173 -170.6647 68.5296 -51.0995 -49.872 -170.6777 69.6932 -177.849 1.8131 63.5334 -116.8045 -57.2546 122.4075 179.7311 -0.4435 0.0578 179.8833 -179.7112 0.994 -0.0419 -179.3367 -0.0816 179.9753 -179.9119 0.145 0.0506 -179.8328 179.3619 -0.5215 -179.9449 0.0895 -0.0022 -179.9678 179.9601 -0.0743 -0.1574 179.8082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 576 A 556 A 881 576 1727.0441790519 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 556 RedAO= T EigKep= 1.01D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.32D-07 NBFU= 554 Berny optimization. local minimum Step number 11 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00287 0.00428 0.00589 0.00660 0.00881 0.01480 0.01553 0.01845 0.01959 0.02139 0.02226 0.02240 0.02257 0.02276 0.02280 0.02287 0.02296 0.02338 0.02650 0.02660 0.02896 0.03156 0.03164 0.03486 0.03648 0.03853 0.03997 0.04735 0.04931 0.05218 0.05306 0.05475 0.05696 0.05892 0.06846 0.08328 0.09510 0.09783 0.10471 0.10596 0.12919 0.14871 0.15510 0.15649 0.15995 0.16000 0.16000 0.16004 0.16006 0.16009 0.16019 0.16071 0.16192 0.16668 0.17318 0.17440 0.17794 0.18939 0.20213 0.21999 0.23256 0.23645 0.24995 0.25043 0.25979 0.26116 0.26860 0.27131 0.28402 0.28779 0.29834 0.29948 0.31008 0.32399 0.32690 0.34131 0.34504 0.34809 0.34846 0.34865 0.35040 0.35077 0.35415 0.35537 0.35561 0.35644 0.35695 0.35722 0.35825 0.35846 0.35964 0.36198 0.36353 0.40809 0.42641 0.43221 0.43580 0.47198 0.47816 0.48182 0.49493 0.50168 0.53175 0.54072 0.56417 0.60035 0.64251 -4.74686537e-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 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 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 3.34329 2.71066 1.83591 2.58006 2.75817 2.53513 2.50054 2.51199 2.56949 2.85224 2.85133 2.87260 2.05071 2.85577 2.04925 2.04863 2.04828 2.05036 2.94093 2.90144 2.06891 2.93216 2.90134 2.06506 2.06465 2.06465 2.05516 2.05572 2.64679 2.63608 2.62933 2.04750 2.63685 2.04425 2.62916 2.04575 2.62331 2.04604 2.03715 2.03869 1.89045 2.10917 1.90702 2.24759 1.79412 1.79380 2.11329 2.02584 2.07471 2.02103 1.99593 2.04898 2.06325 2.05066 2.06744 2.00072 2.06536 2.04637 2.06635 2.05162 2.00089 1.96523 1.92797 1.87865 1.93888 1.85937 1.88994 1.86402 1.89595 1.94154 1.92889 1.93241 1.90075 1.93826 1.95128 1.91428 1.88728 1.88451 1.88621 1.93874 1.89281 1.87332 1.91609 1.93848 1.90317 2.09516 2.12039 2.06730 2.11636 2.09961 2.06719 2.11517 2.09417 2.07385 2.07374 2.10386 2.10557 2.07529 2.10238 2.10551 1.92865 2.14210 2.21235 2.08088 2.08380 2.11850 2.00080 2.12546 2.15690 -2.85694 -0.77618 1.31577 2.96872 0.01988 -1.12215 0.98502 3.03884 1.78535 -2.39066 -0.33684 -0.02767 3.12605 -2.95670 0.19702 -0.00617 3.12772 0.02221 -3.13212 -0.00969 3.13976 0.00302 -2.51340 2.55490 0.03848 2.45253 -0.06339 -0.02848 -2.54441 1.56112 -2.54312 -0.48296 2.79304 -1.31120 0.74896 -1.00009 1.17886 -3.04417 -2.52284 0.00339 0.00325 2.52949 1.12107 -0.93821 -3.04583 -1.05189 -3.11117 1.06439 -3.10663 1.11728 -0.99034 -1.06686 3.10668 1.01472 1.12703 -0.98262 -3.07458 -3.12008 1.05345 -1.03850 1.22263 -0.87075 -2.97691 -3.02093 1.16887 -0.93729 -0.89454 -2.98792 1.18910 3.13245 -0.03757 1.06261 -2.10740 -1.06164 2.05153 3.12006 -0.01348 0.00603 -3.12751 -3.11779 0.02624 -0.00417 3.13985 -0.00456 -3.14026 3.12913 -0.00658 0.00092 -3.14153 3.14011 -0.00234 -3.13820 0.00116 -0.00250 3.13686 3.13999 0.00064 -0.00074 -3.14010 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00015 -0.00008 0.00002 -0.00010 -0.00003 0.00006 -0.00006 0.00001 -0.00010 -0.00003 0.00024 -0.00005 0.00019 0.00012 -0.00027 0.00002 -0.00000 0.00004 0.00001 0.00005 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 -0.00007 -0.00002 -0.00002 -0.00007 -0.00001 -0.00002 -0.00008 -0.00002 0.00003 0.00002 0.00003 0.00001 0.00008 -0.00002 0.00003 0.00009 -0.00000 0.00004 0.00011 0.00001 0.00006 0.00009 0.00012 0.00009 0.00007 0.00010 0.00007 0.00003 0.00006 0.00003 -0.00006 -0.00009 -0.00019 -0.00002 -0.00004 -0.00015 -0.00006 -0.00008 -0.00019 -0.00028 -0.00029 -0.00025 -0.00026 -0.00021 -0.00022 -0.00014 -0.00012 -0.00013 -0.00012 0.00015 0.00016 0.00014 0.00015 0.00003 0.00001 0.00002 -0.00000 -0.00006 -0.00003 -0.00006 -0.00004 0.00002 0.00006 0.00003 0.00008 -0.00000 -0.00005 -0.00003 -0.00008 3.34316 2.71056 1.83591 2.58002 2.75816 2.53514 2.50053 2.51195 2.56952 2.85222 2.85131 2.87255 2.05071 2.85572 2.04925 2.04863 2.04828 2.05036 2.94088 2.90142 2.06891 2.93217 2.90133 2.06505 2.06464 2.06462 2.05514 2.05570 2.64676 2.63608 2.62931 2.04749 2.63681 2.04425 2.62912 2.04575 2.62329 2.04604 2.03716 2.03868 1.89043 2.10917 1.90706 2.24756 1.79415 1.79388 2.11331 2.02582 2.07473 2.02101 1.99593 2.04900 2.06325 2.05067 2.06747 2.00069 2.06539 2.04637 2.06638 2.05162 2.00086 1.96524 1.92799 1.87868 1.93882 1.85935 1.88996 1.86402 1.89603 1.94150 1.92888 1.93240 1.90072 1.93821 1.95125 1.91429 1.88730 1.88453 1.88624 1.93868 1.89282 1.87330 1.91618 1.93838 1.90326 2.09517 2.12038 2.06730 2.11635 2.09962 2.06718 2.11516 2.09417 2.07385 2.07375 2.10388 2.10554 2.07529 2.10241 2.10548 1.92859 2.14208 2.21244 2.08088 2.08381 2.11850 2.00073 2.12549 2.15693 -2.85685 -0.77606 1.31589 2.96864 0.01978 -1.12230 0.98495 3.03886 1.78524 -2.39070 -0.33678 -0.02773 3.12606 -2.95680 0.19699 -0.00594 3.12767 0.02240 -3.13200 -0.00996 3.13978 0.00301 -2.51336 2.55491 0.03854 2.45250 -0.06341 -0.02852 -2.54442 1.56111 -2.54319 -0.48297 2.79302 -1.31127 0.74895 -1.00011 1.17878 -3.04419 -2.52281 0.00341 0.00328 2.52950 1.12115 -0.93823 -3.04581 -1.05180 -3.11117 1.06443 -3.10652 1.11729 -0.99029 -1.06676 3.10680 1.01482 1.12709 -0.98252 -3.07451 -3.12006 1.05351 -1.03848 1.22257 -0.87084 -2.97710 -3.02095 1.16883 -0.93743 -0.89460 -2.98800 1.18892 3.13216 -0.03785 1.06236 -2.10766 -1.06186 2.05131 3.11992 -0.01361 0.00590 -3.12763 -3.11763 0.02639 -0.00403 3.14000 -0.00453 -3.14025 3.12915 -0.00658 0.00086 -3.14156 3.14005 -0.00238 -3.13818 0.00122 -0.00246 3.13694 3.13999 0.00059 -0.00077 -3.14017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.001161 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.328504e-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 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 19 10 32 4 12 18 20 18 20 7 8 9 21 8 22 23 24 25 10 11 26 12 13 27 28 29 30 31 14 15 16 33 17 34 19 35 19 36 37 38 1.7692 1.4344 0.9715 1.3653 1.4596 1.3415 1.3232 1.3293 1.3597 1.5093 1.5089 1.5201 1.0852 1.5112 1.0844 1.0841 1.0839 1.085 1.5563 1.5354 1.0948 1.5516 1.5353 1.0928 1.0926 1.0926 1.0875 1.0878 1.4006 1.395 1.3914 1.0835 1.3954 1.0818 1.3913 1.0826 1.3882 1.0827 1.078 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 4 12 3 18 7 7 8 8 9 6 6 8 8 22 6 6 7 7 24 6 6 6 10 10 11 2 2 2 9 9 12 9 9 9 27 27 28 3 3 3 10 10 30 10 10 14 13 13 16 13 13 17 14 14 19 15 15 19 3 3 5 1 1 16 4 4 5 2 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 12 18 18 20 20 9 21 9 21 21 22 23 22 23 23 24 25 24 25 25 10 11 26 11 26 26 9 12 13 12 13 13 27 28 29 28 29 29 10 30 31 30 31 31 14 15 15 16 33 33 17 34 34 19 35 35 19 36 36 5 37 37 16 17 17 5 38 38 108.3146 120.8466 109.2641 128.7774 102.7957 102.7773 121.0827 116.072 118.8723 115.7966 114.3585 117.398 118.2156 117.494 118.4558 114.6327 118.3366 117.2483 118.3932 117.549 114.6427 112.5996 110.4644 107.6386 111.0897 106.534 108.2855 106.8004 108.6298 111.242 110.5172 110.7192 108.9048 111.0541 111.8002 109.6803 108.1334 107.9743 108.0719 111.0817 108.4502 107.3331 109.7839 111.0665 109.0439 120.0436 121.4895 118.4474 121.2584 120.2986 118.4414 121.1901 119.987 118.8227 118.8168 120.5422 120.6401 118.9054 120.4574 120.6371 110.5038 122.7335 126.7586 119.2256 119.3932 121.3811 114.6374 121.7797 123.5813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 12 18 4 4 4 18 18 18 4 4 12 12 3 3 20 20 18 18 9 9 21 21 9 9 21 21 7 7 7 8 8 8 21 21 21 22 22 23 23 6 6 6 11 11 11 26 26 26 6 6 6 10 10 10 26 26 26 2 2 2 9 9 9 13 13 13 2 2 9 9 12 12 10 10 15 15 10 10 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 4 4 12 12 12 12 12 12 18 18 18 18 20 20 18 18 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 9 12 13 20 20 10 30 31 10 30 31 5 37 5 37 5 38 3 37 4 38 22 23 22 23 24 25 24 25 10 11 26 10 11 26 10 11 26 24 25 24 25 2 12 13 2 12 13 2 12 13 27 28 29 27 28 29 27 28 29 3 30 31 3 30 31 3 30 31 14 15 14 15 14 15 16 33 16 33 17 34 17 34 19 35 19 35 19 36 19 36 1 17 1 17 1 16 1 -163.6904 -44.4717 75.388 170.095 1.1389 -64.2944 56.4376 174.113 102.293 -136.975 -19.2997 -1.5854 179.1095 -169.4067 11.2883 -0.3536 179.205 1.2727 -179.457 -0.5551 179.8953 0.1728 -144.0072 146.385 2.205 140.5199 -3.6322 -1.6317 -145.7838 89.4458 -145.7098 -27.6714 160.0294 -75.1263 42.9122 -57.3009 67.5434 -174.4181 -144.5484 0.1943 0.1862 144.9289 64.2324 -53.7555 -174.5135 -60.269 -178.2569 60.9852 -177.9966 64.0155 -56.7424 -61.1263 177.9997 58.1394 64.5738 -56.3001 -176.1605 -178.7677 60.3584 -59.5019 70.0516 -49.8904 -170.5644 -173.0867 66.9713 -53.7027 -51.2534 -171.1954 68.1306 179.4759 -2.1523 60.8829 -120.7453 -60.8277 117.5441 178.7662 -0.7725 0.3453 -179.1934 -178.6359 1.5032 -0.239 179.9002 -0.261 -179.9239 179.286 -0.3768 0.0526 -179.9966 179.915 -0.1342 -179.8056 0.0663 -0.1431 179.7288 179.9081 0.0364 -0.0427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0465746067 PCM SMD-Coulomb. 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3.907628 1.546193 0.000000 6.630181 2.881777 4.995317 5.424097 6.821913 2.493237 3.827685 3.228695 1.525991 2.540113 0.000000 6.692731 2.410729 1.444829 2.420163 3.577061 2.964222 3.213566 4.206639 2.533262 1.543856 3.897318 0.000000 4.519136 2.423784 2.809142 3.311498 4.083431 3.875343 4.747363 5.074538 2.518253 1.525370 2.998980 2.495207 0.000000 3.984912 3.720700 3.308270 4.149330 4.264622 4.482794 5.060065 5.417778 3.102705 2.533504 3.670058 3.019190 1.394006 0.000000 3.988833 2.766998 3.544848 3.569529 4.341824 4.899140 5.948904 6.164332 3.579201 2.543994 3.605111 3.598427 1.389377 2.387708 0.000000 2.700874 4.846450 4.313752 5.019234 4.684907 5.820040 6.415671 6.696443 4.386085 3.817740 4.674969 4.311900 2.423938 1.384936 2.772282 0.000000 2.700071 4.154335 4.499528 4.547892 4.755015 6.150725 7.145010 7.320214 4.738967 3.825469 4.624556 4.739748 2.420217 2.767025 1.388290 2.407454 0.000000 5.963155 4.178611 1.330029 2.178220 1.313304 5.453722 5.552274 6.627655 4.764187 3.487539 5.925216 2.503971 3.351517 3.390875 4.008794 4.075728 4.606260 0.000000 1.733299 5.006973 4.813036 5.177881 4.907523 6.528730 7.333105 7.539806 5.055656 4.311134 5.071349 5.017156 2.785837 2.388453 2.391836 1.385914 1.383121 4.626119 0.000000 6.451742 4.041647 2.066285 1.309856 1.343075 6.175381 6.569469 7.562459 5.564517 4.048091 6.486237 3.449234 3.984789 4.589020 4.032364 5.162595 4.670124 2.066831 5.188831 0.000000 8.709566 2.668893 4.553155 4.858868 6.697909 1.085049 2.199742 2.193562 2.201028 2.837568 2.859225 3.312957 4.272442 5.131602 5.081066 6.454406 6.415821 5.782413 6.995285 6.152927 0.000000 8.587370 4.422744 4.351863 5.367197 6.331721 2.225706 1.083658 2.217611 2.814223 3.510069 4.158127 3.016848 4.582079 4.612387 5.899839 5.920197 6.979560 5.082716 6.977160 6.398874 3.097548 0.000000 9.869895 4.493292 4.905560 5.588255 6.990539 2.226061 1.082545 2.228029 3.520852 4.117558 4.705581 3.646628 5.514717 5.923453 6.659183 7.297290 7.912945 5.895026 8.178378 6.759951 2.483993 1.817068 0.000000 10.124513 5.006306 6.488952 7.084908 8.650536 2.225940 2.227037 1.082351 3.481864 4.752637 3.875102 5.076585 5.989261 6.437584 6.985297 7.713415 8.181752 7.544306 8.492180 8.334192 2.477698 3.102242 2.531339 0.000000 8.867117 4.928223 6.058043 6.888917 8.102842 2.220020 2.219370 1.083860 2.757290 4.221147 3.190722 4.623808 5.128425 5.242136 6.251578 6.413212 7.269688 6.904312 7.329716 8.019979 3.086633 2.502602 3.106657 1.817627 0.000000 6.502833 3.307124 4.018921 4.921097 5.881244 2.121663 2.693187 2.716772 1.096357 2.141384 2.131557 2.752615 2.689621 2.737124 3.933576 3.983438 4.890997 4.731024 4.900186 5.898586 3.067515 2.489628 3.723114 3.752880 2.526981 0.000000 7.118569 2.624803 5.251094 5.423719 7.074731 2.773163 4.253054 3.647560 2.182346 2.846363 1.090069 4.255205 3.449025 4.402024 3.755522 5.380932 4.862862 6.307899 5.565219 6.536062 2.708236 4.781834 4.960230 4.067303 3.849390 3.059389 0.000000 5.672156 3.248624 5.124072 5.546526 6.703756 3.458105 4.700523 4.194355 2.185381 2.790323 1.090315 4.226149 2.648401 3.185289 3.042529 3.940667 3.825264 5.884105 4.206397 6.453828 3.868457 4.851641 5.627597 4.907281 3.994543 2.492738 1.763133 0.000000 7.325348 3.883856 5.896258 6.418481 7.774570 2.715925 3.882488 2.909193 2.154542 3.482628 1.090175 4.682667 3.961012 4.403504 4.627737 5.355803 5.544089 6.798111 5.853746 7.500526 3.189786 4.244866 4.795519 3.440195 2.633880 2.449506 1.757360 1.756145 0.000000 7.755956 2.594296 2.073159 2.733704 4.195281 2.691692 2.741979 3.905009 2.843353 2.175891 4.237262 1.088893 3.443673 4.068854 4.455820 5.386723 5.688405 3.226061 6.066509 3.887461 2.830442 2.782320 2.883360 4.625738 4.542441 3.228027 4.444277 4.791304 4.930548 0.000000 6.683808 3.354077 2.050250 3.286788 3.879444 3.180968 3.069553 4.124054 2.726351 2.193723 4.172302 1.088045 2.835117 2.842663 4.121971 4.116090 5.092374 2.612465 5.078616 4.099846 3.812370 2.516472 3.622832 5.094824 4.357083 2.502399 4.757602 4.449089 4.796462 1.756631 0.000000 6.715703 0.969839 2.547061 2.061138 4.113154 3.708961 4.664973 5.205640 3.221214 1.947064 3.820521 2.467325 2.700158 3.989105 2.837870 5.021117 4.158681 3.736995 5.076601 3.221211 3.403723 4.949343 4.966345 5.807112 5.774769 4.043061 3.556047 4.075859 4.840806 2.643362 3.519236 0.000000 4.820495 4.112033 3.409756 4.497750 4.551174 4.191323 4.478628 4.927543 2.989885 2.744911 3.833898 2.868703 2.158331 1.083124 3.379796 2.119624 3.849809 3.456749 3.358720 5.009332 5.000290 3.858708 5.365152 5.994429 4.680322 2.310817 4.699962 3.558153 4.390484 3.843615 2.321019 4.447673 0.000000 4.824407 2.405776 3.818162 3.497554 4.687371 4.956216 6.134418 6.307251 3.825552 2.761504 3.714904 3.890552 2.151098 3.377659 1.080867 3.852824 2.124352 4.496139 3.360893 4.065739 4.904747 6.261369 6.739504 7.007174 6.534922 4.433299 3.544516 3.318131 4.780293 4.552432 4.627627 2.381488 4.290772 0.000000 2.853910 5.813057 5.008999 5.846605 5.225163 6.466329 6.890791 7.182281 5.085013 4.675586 5.425499 4.990566 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5.130170 5.024938 2.788868 2.395370 2.397227 1.391290 1.388194 4.520183 0.000000 6.597296 4.044607 2.101252 1.323231 1.359717 6.208011 6.610656 7.616603 5.632477 4.107174 6.548079 3.494777 4.090042 4.783552 4.043604 5.360194 4.704696 2.101268 5.309984 0.000000 8.782290 2.680445 4.545982 4.838149 6.693961 1.085191 2.212575 2.208941 2.202077 2.844305 2.869261 3.309423 4.293305 5.138556 5.126104 6.475458 6.468814 5.787054 7.029194 6.140711 0.000000 8.630315 4.450697 4.388411 5.393607 6.418577 2.227203 1.084416 2.229982 2.813662 3.515339 4.171224 3.034154 4.592851 4.611749 5.919698 5.926245 7.003864 5.168723 6.987828 6.459707 3.101114 0.000000 9.931768 4.530687 4.919990 5.563293 7.049605 2.236199 1.084091 2.240588 3.535154 4.138562 4.732377 3.659528 5.543213 5.941907 6.695839 7.321978 7.954382 5.967210 8.206628 6.773364 2.499184 1.825156 0.000000 10.227219 5.040010 6.520248 7.096505 8.704657 2.236975 2.239737 1.083905 3.499358 4.779741 3.904302 5.102743 6.031146 6.453857 7.064150 7.748582 8.271825 7.605818 8.554480 8.366107 2.495846 3.117034 2.543179 0.000000 8.960604 4.957969 6.108620 6.944493 8.180212 2.225532 2.231078 1.085003 2.764976 4.239593 3.209171 4.656060 5.160460 5.244248 6.323683 6.436393 7.353412 6.975527 7.384285 8.093339 3.095744 2.513661 3.119845 1.825596 0.000000 6.575296 3.328285 4.067480 5.010717 5.941403 2.125549 2.700612 2.733804 1.094819 2.142517 2.147281 2.773633 2.706225 2.729374 3.981506 3.997875 4.948307 4.767998 4.935752 5.990044 3.066988 2.482894 3.730642 3.771750 2.540497 0.000000 7.219256 2.605780 5.250708 5.463153 7.040092 2.777489 4.268450 3.668092 2.181072 2.840204 1.092785 4.251962 3.465899 4.396757 3.833356 5.403083 4.954549 6.266351 5.622278 6.548366 2.705025 4.784081 4.974632 4.092378 3.865504 3.065947 0.000000 5.771071 3.243513 5.154029 5.646011 6.700535 3.472577 4.724374 4.223716 2.190211 2.785406 1.092566 4.239293 2.658926 3.167382 3.122427 3.954913 3.921361 5.855540 4.264077 6.523464 3.874769 4.860733 5.650743 4.940502 4.018943 2.507214 1.769481 0.000000 7.433181 3.895396 5.939150 6.499535 7.803297 2.732779 3.911670 2.935657 2.163548 3.495059 1.092564 4.711080 3.989411 4.397529 4.716749 5.378413 5.647945 6.813313 5.919734 7.568669 3.202052 4.263259 4.824978 3.470326 2.654451 2.470158 1.767696 1.768613 0.000000 7.794664 2.599469 2.077928 2.714814 4.236718 2.685242 2.750219 3.916520 2.842865 2.175462 4.237530 1.087543 3.455079 4.103525 4.441703 5.417949 5.682729 3.275062 6.072708 3.903652 2.806397 2.796259 2.889312 4.630718 4.554365 3.229618 4.418399 4.785088 4.935691 0.000000 6.691596 3.371152 2.063927 3.323073 3.926186 3.216218 3.112820 4.181756 2.755699 2.191897 4.205489 1.087842 2.827697 2.860084 4.088890 4.122548 5.062117 2.647025 5.056892 4.152557 3.829864 2.557756 3.657942 5.148656 4.415970 2.534775 4.768170 4.468466 4.842405 1.771498 0.000000 6.788843 0.971520 2.525990 2.080021 4.052952 3.719385 4.681859 5.227921 3.240668 1.969067 3.835675 2.464552 2.739341 4.044107 2.855647 5.078453 4.187215 3.676817 5.116398 3.201389 3.396273 4.959860 4.978089 5.823562 5.794461 4.060516 3.545456 4.084102 4.856303 2.628595 3.515056 0.000000 4.865068 4.137071 3.549169 4.704261 4.728148 4.171857 4.470470 4.905704 2.956778 2.744329 3.789193 2.932335 2.160306 1.083489 3.390462 2.132102 3.868340 3.582503 3.370811 5.232471 4.980978 3.843354 5.367524 5.973678 4.641213 2.261417 4.657801 3.503503 4.339180 3.889922 2.373031 4.496676 0.000000 4.871097 2.405779 3.722913 3.498958 4.469807 5.013062 6.174828 6.387627 3.886324 2.762940 3.819555 3.842873 2.150478 3.387756 1.081773 3.869051 2.138385 4.278897 3.372799 3.971445 4.952355 6.274269 6.768285 7.095118 6.616331 4.481944 3.650084 3.419459 4.891796 4.506063 4.572349 2.357613 4.294143 0.000000 2.872888 5.855674 5.125338 6.074436 5.365312 6.490271 6.915568 7.208657 5.102532 4.697294 5.437304 5.045409 3.413978 2.153779 3.869909 1.082564 3.403927 4.634213 2.154727 6.140065 7.226220 6.273042 7.824410 8.258318 6.797544 4.498827 6.248156 4.705671 5.978676 6.105530 4.613873 6.068437 2.457625 4.951601 0.000000 2.873725 4.796397 5.245363 5.193999 5.130829 7.068610 8.129407 8.297941 5.699782 4.712951 5.468640 5.625888 3.410768 3.867748 2.156603 3.404538 1.082720 5.186618 2.152033 5.101029 7.214468 8.003085 8.850993 9.112434 8.282838 5.941744 5.547896 4.653570 6.402184 6.518421 6.049197 4.709719 4.951035 2.465756 4.297884 0.000000 5.711313 4.766509 2.127403 3.234332 2.155056 5.665115 5.637828 6.705647 4.902592 3.811764 6.085476 2.854957 3.505738 3.197418 4.252963 3.745848 4.685914 1.078016 4.450115 3.157691 6.145121 4.996888 6.069554 7.683249 6.846282 4.643573 6.600685 5.970303 6.878047 3.680201 2.541217 4.474711 3.129700 4.890039 4.077192 5.540393 0.000000 7.087920 4.660833 3.141367 2.102012 2.153009 7.041537 7.516360 8.487811 6.500427 4.963582 7.301521 4.479413 4.922046 5.703650 4.631890 6.177772 5.193992 3.143739 5.934158 1.078829 6.854149 7.443167 7.617430 9.177341 9.012500 6.944932 7.180176 7.259402 8.351104 4.789844 5.203746 3.735353 6.237137 4.379608 6.986410 5.384631 4.171547 0.000000 C15H18ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4290602 0.2247484 0.1712531 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1709.5213716609 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0458898899 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1713.6896647256 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0464353670 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1711.0501992525 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0461374524 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1712.3720056596 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0463380266 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1713.0623123232 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0463230433 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1714.1042126022 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0464085872 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1714.3060057848 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0464420697 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1714.1216904967 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0464384034 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1714.1542277826 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0464432217 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1714.2244702174 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0464495188 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 556 RedAO= T EigKep= 1.09D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.63D-07 NBFU= 554 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1281.85831436307 -1282.06982669858 -0.211512335512 -1282.35242731557 -0.282600616987 -1282.36584435880 -0.013417043236 -1282.37666537642 -0.010821017614 -1282.37704529229 -0.000379915874 -1282.37709201289 -0.000046720597 -1282.37709433949 -0.000002326604 -1282.37709452316 -0.000000183664 -1282.37709456629 -0.000000043131 -1282.37709456772 -0.000000001432 -1282.37709456805 -0.000000000328 -1282.37709456808 -0.000000000038 -1282.37709456802 0.000000000064 -1282.37709456817 -0.000000000154 -1282.37709457 15 1.278291479717e+03 -6.459830014917e+03 2.172157806951e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953844707 LenY= 4953512355 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. -1.56631102e+00 -4.65172133e-01 -1.32424111e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 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 1 -0.014843682 -0.003592154 0.002041900 0.004725324 0.002746941 -0.014447468 0.007047551 -0.005383301 0.008009298 0.007571665 0.001246907 -0.017179990 -0.012802271 0.008192836 0.003704692 -0.001872165 0.001564740 -0.005019507 0.002040120 0.007550031 0.006381285 0.005646540 -0.008858712 0.000992054 0.001241929 -0.002864517 0.003015764 -0.001830618 -0.003705397 0.011629010 -0.001235022 -0.004815908 -0.002120046 0.007680878 -0.001319252 0.005467804 -0.000539474 -0.000475338 -0.000504723 0.002810692 -0.000626346 0.005059480 0.000976206 0.000727604 -0.004598601 -0.000690521 -0.001112290 0.004691553 -0.002673440 0.000109054 -0.004646174 0.000367365 -0.004922672 0.016631258 0.007400400 0.001929982 -0.000946713 -0.008188070 0.010722520 -0.012229248 -0.000909422 0.000209707 -0.000453423 -0.001149258 0.000026450 0.000010835 0.000967075 0.000834749 -0.000314531 0.001144025 -0.000214113 -0.000635881 -0.000962222 -0.000568081 0.000300589 0.000021486 0.001417709 -0.000403738 0.000406466 0.001635944 -0.001712679 -0.001841559 0.000375225 0.000070111 0.001441428 -0.001087899 0.000836285 -0.000522964 -0.000253580 -0.001789967 -0.000843713 -0.001166380 -0.000357808 -0.001020308 0.001550910 -0.000559588 0.000979076 0.000462267 -0.000271084 0.001359227 0.000759161 -0.000132518 -0.000922137 -0.000310479 0.000790817 -0.001142740 -0.000168492 -0.000547763 0.000367413 -0.000881176 -0.000234269 -0.000205281 0.000263350 -0.000527015 0.017179990 0.004771153 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1282.38054293193 -1282.38054552648 -0.000002594553 -1282.38054554451 -0.000000018027 -1282.38054555343 -0.000000008929 -1282.38054555530 -0.000000001870 -1282.38054555561 -0.000000000301 -1282.38054555558 0.000000000029 -1282.38054555571 -0.000000000134 -1282.38054555570 0.000000000010 -1282.38054556 9 1.277689093974e+03 -6.433654444630e+03 2.159400307721e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953844707 LenY= 4953512355 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) PT123725.800S Sat Jul 10 05:15:59 2021 -1.55162390e+00 -5.64884802e-01 -1.36967284e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1282.3805456 2.42E-9 1.117E-5 -5.6837069,-4.8985414,10.5822483,1.6557288,7.1226582,-3.2863404 C01 [X(C15H18Cl1N3O1)] 1.5554012 -0.5075607 1.387712 0.000022330 0.000002969 0.000006753 -0.000013917 -0.000022293 0.000025025 -0.000032875 0.000005741 -0.000020135 -0.000009365 0.000006589 0.000021852 0.000042000 -0.000024398 0.000016196 -0.000013034 -0.000002292 0.000009363 0.000002488 -0.000010830 -0.000015812 0.000001087 0.000021304 -0.000004818 0.000018309 0.000010446 -0.000006648 -0.000001089 0.000007521 -0.000018269 -0.000003830 -0.000013620 -0.000002352 0.000029812 0.000010856 0.000010092 -0.000000395 0.000001205 0.000007331 0.000003809 0.000001047 -0.000010829 -0.000013212 -0.000007415 0.000006471 -0.000007033 0.000002558 -0.000003610 0.000005088 -0.000000122 0.000006772 -0.000011732 0.000011222 -0.000002714 0.000009115 -0.000000610 0.000013731 -0.000000430 -0.000009181 -0.000043587 0.000001385 -0.000001186 -0.000000906 0.000002918 0.000004322 -0.000004159 -0.000002002 0.000002393 -0.000006036 -0.000001912 0.000001785 -0.000000670 0.000001421 0.000007125 -0.000000563 -0.000003124 0.000002893 0.000004109 -0.000001187 0.000001001 0.000008537 0.000003768 0.000003991 0.000006258 -0.000003617 0.000009144 0.000001852 -0.000011395 0.000003079 -0.000005093 -0.000005634 -0.000001744 -0.000011973 -0.000005461 0.000000421 0.000001514 0.000001604 -0.000000804 0.000001678 -0.000001800 -0.000009405 0.000003185 0.000000952 0.000001329 0.000002149 -0.000003256 -0.000007342 0.000010602 0.000003404 -0.000003323 -0.000003032 -0.000003190 -0.000004375 -0.000002264 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-PALADIO PAULAPLA Optimization cyproconazole_RS CONF1 water EM64L-G16RevC.01 108 C1[X(C15H18ClN3O)] 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization cyproconazole_RS CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 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 1 34.9688527 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 1.0078250 3 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 1 14.2400000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RS/water/CONF1/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 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 19 10 32 4 12 18 20 18 20 7 8 9 21 8 22 23 24 25 10 11 26 12 13 27 28 29 30 31 14 15 16 33 17 34 19 35 19 36 37 38 1.7692 1.4344 0.9715 1.3653 1.4596 1.3415 1.3232 1.3293 1.3597 1.5093 1.5089 1.5201 1.0852 1.5112 1.0844 1.0841 1.0839 1.085 1.5563 1.5354 1.0948 1.5516 1.5353 1.0928 1.0926 1.0926 1.0875 1.0878 1.4006 1.395 1.3914 1.0835 1.3954 1.0818 1.3913 1.0826 1.3882 1.0827 1.078 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 4 4 12 3 18 7 7 8 8 9 6 6 8 8 22 6 6 7 7 24 6 6 6 10 10 11 2 2 2 9 9 12 9 9 9 27 27 28 3 3 3 10 10 30 10 10 14 13 13 16 13 13 17 14 14 19 15 15 19 3 3 5 1 1 16 4 4 5 2 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 12 18 18 20 20 9 21 9 21 21 22 23 22 23 23 24 25 24 25 25 10 11 26 11 26 26 9 12 13 12 13 13 27 28 29 28 29 29 10 30 31 30 31 31 14 15 15 16 33 33 17 34 34 19 35 35 19 36 36 5 37 37 16 17 17 5 38 38 108.3146 120.8466 109.2641 128.7774 102.7957 102.7773 121.0827 116.072 118.8723 115.7966 114.3585 117.398 118.2156 117.494 118.4558 114.6327 118.3366 117.2483 118.3932 117.549 114.6427 112.5996 110.4644 107.6386 111.0897 106.534 108.2855 106.8004 108.6298 111.242 110.5172 110.7192 108.9048 111.0541 111.8002 109.6803 108.1334 107.9743 108.0719 111.0817 108.4502 107.3331 109.7839 111.0665 109.0439 120.0436 121.4895 118.4474 121.2584 120.2986 118.4414 121.1901 119.987 118.8227 118.8168 120.5422 120.6401 118.9054 120.4574 120.6371 110.5038 122.7335 126.7586 119.2256 119.3932 121.3811 114.6374 121.7797 123.5813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 32 32 32 12 18 4 4 4 18 18 18 4 4 12 12 3 3 20 20 18 18 9 9 21 21 9 9 21 21 7 7 7 8 8 8 21 21 21 22 22 23 23 6 6 6 11 11 11 26 26 26 6 6 6 10 10 10 26 26 26 2 2 2 9 9 9 13 13 13 2 2 9 9 12 12 10 10 15 15 10 10 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 4 4 12 12 12 12 12 12 18 18 18 18 20 20 18 18 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 9 12 13 20 20 10 30 31 10 30 31 5 37 5 37 5 38 3 37 4 38 22 23 22 23 24 25 24 25 10 11 26 10 11 26 10 11 26 24 25 24 25 2 12 13 2 12 13 2 12 13 27 28 29 27 28 29 27 28 29 3 30 31 3 30 31 3 30 31 14 15 14 15 14 15 16 33 16 33 17 34 17 34 19 35 19 35 19 36 19 36 1 17 1 17 1 16 1 16 -163.6904 -44.4717 75.388 170.095 1.1389 -64.2944 56.4376 174.113 102.293 -136.975 -19.2997 -1.5854 179.1095 -169.4067 11.2883 -0.3536 179.205 1.2727 -179.457 -0.5551 179.8953 0.1728 -144.0072 146.385 2.205 140.5199 -3.6322 -1.6317 -145.7838 89.4458 -145.7098 -27.6714 160.0294 -75.1263 42.9122 -57.3009 67.5434 -174.4181 -144.5484 0.1943 0.1862 144.9289 64.2324 -53.7555 -174.5135 -60.269 -178.2569 60.9852 -177.9966 64.0155 -56.7424 -61.1263 177.9997 58.1394 64.5738 -56.3001 -176.1605 -178.7677 60.3584 -59.5019 70.0516 -49.8904 -170.5644 -173.0867 66.9713 -53.7027 -51.2534 -171.1954 68.1306 179.4759 -2.1523 60.8829 -120.7453 -60.8277 117.5441 178.7662 -0.7725 0.3453 -179.1934 -178.6359 1.5032 -0.239 179.9002 -0.261 -179.9239 179.286 -0.3768 0.0526 -179.9966 179.915 -0.1342 -179.8056 0.0663 -0.1431 179.7288 179.9081 0.0364 -0.0427 -179.9143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00207 0.00242 0.00428 0.00601 0.00662 0.00742 0.00901 0.01228 0.01528 0.01680 0.01735 0.01763 0.01783 0.02145 0.02158 0.02268 0.02382 0.02549 0.02617 0.02844 0.02903 0.02982 0.03174 0.03291 0.03691 0.03891 0.04308 0.04401 0.04536 0.04672 0.04800 0.05418 0.05725 0.05730 0.05856 0.06452 0.06668 0.07249 0.07793 0.07930 0.08242 0.08558 0.11113 0.11278 0.11605 0.11920 0.12001 0.12020 0.12401 0.12873 0.13869 0.14587 0.14895 0.15054 0.15945 0.17064 0.17612 0.17792 0.18149 0.18722 0.18916 0.19710 0.21049 0.21477 0.22238 0.23161 0.23341 0.24615 0.24878 0.25318 0.25693 0.26399 0.27719 0.28877 0.29362 0.29775 0.31346 0.32369 0.33367 0.33449 0.33498 0.34300 0.34628 0.34888 0.34895 0.34919 0.35107 0.35334 0.35398 0.35494 0.35827 0.36037 0.36172 0.36464 0.36842 0.37217 0.37551 0.39121 0.40571 0.41208 0.42650 0.42937 0.46306 0.46767 0.48701 0.49800 0.50377 0.55689 Angle between quadratic step and forces= 70.80 degrees. 1 2 0.00030844 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.34329 2.71066 1.83591 2.58006 2.75817 2.53513 2.50054 2.51199 2.56949 2.85224 2.85133 2.87260 2.05071 2.85577 2.04925 2.04863 2.04828 2.05036 2.94093 2.90144 2.06891 2.93216 2.90134 2.06506 2.06465 2.06465 2.05516 2.05572 2.64679 2.63608 2.62933 2.04750 2.63685 2.04425 2.62916 2.04575 2.62331 2.04604 2.03715 2.03869 1.89045 2.10917 1.90702 2.24759 1.79412 1.79380 2.11329 2.02584 2.07471 2.02103 1.99593 2.04898 2.06325 2.05066 2.06744 2.00072 2.06536 2.04637 2.06635 2.05162 2.00089 1.96523 1.92797 1.87865 1.93888 1.85937 1.88994 1.86402 1.89595 1.94154 1.92889 1.93241 1.90075 1.93826 1.95128 1.91428 1.88728 1.88451 1.88621 1.93874 1.89281 1.87332 1.91609 1.93848 1.90317 2.09516 2.12039 2.06730 2.11636 2.09961 2.06719 2.11517 2.09417 2.07385 2.07374 2.10386 2.10557 2.07529 2.10238 2.10551 1.92865 2.14210 2.21235 2.08088 2.08380 2.11850 2.00080 2.12546 2.15690 -2.85694 -0.77618 1.31577 2.96872 0.01988 -1.12215 0.98502 3.03884 1.78535 -2.39066 -0.33684 -0.02767 3.12605 -2.95670 0.19702 -0.00617 3.12772 0.02221 -3.13212 -0.00969 3.13976 0.00302 -2.51340 2.55490 0.03848 2.45253 -0.06339 -0.02848 -2.54441 1.56112 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0.00004 -0.00008 -0.00027 -0.00024 -0.00011 -0.00013 -0.00009 0.00004 0.00002 -0.00006 -0.00011 -0.00019 0.00012 -0.00001 0.00005 0.00013 -0.00011 0.00002 0.00003 0.00006 0.00004 0.00007 -0.00006 -0.00004 -0.00007 -0.00006 -0.00005 -0.00009 -0.00006 -0.00005 -0.00008 -0.00005 -0.00005 -0.00009 -0.00005 0.00003 0.00004 0.00004 0.00004 0.00012 0.00004 0.00009 0.00011 0.00004 0.00008 0.00014 0.00007 0.00012 0.00012 0.00015 0.00012 0.00011 0.00014 0.00011 0.00007 0.00010 0.00007 -0.00007 -0.00005 -0.00018 -0.00002 -0.00000 -0.00013 -0.00003 -0.00001 -0.00014 -0.00029 -0.00037 -0.00029 -0.00038 -0.00028 -0.00036 -0.00020 -0.00019 -0.00012 -0.00011 0.00022 0.00024 0.00013 0.00016 0.00002 -0.00000 0.00001 -0.00001 -0.00005 -0.00003 -0.00007 -0.00005 0.00004 0.00007 0.00006 0.00009 -0.00003 -0.00006 -0.00005 -0.00008 -0.00009 -0.00011 0.00001 -0.00006 -0.00000 -0.00002 -0.00003 -0.00006 0.00004 -0.00003 -0.00002 -0.00008 -0.00000 -0.00006 -0.00000 -0.00001 -0.00001 -0.00000 -0.00005 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00004 0.00001 -0.00001 -0.00000 -0.00004 -0.00001 -0.00005 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00004 0.00001 0.00003 0.00006 0.00002 -0.00004 0.00003 -0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00004 0.00005 -0.00004 -0.00000 0.00000 0.00003 0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00005 -0.00004 0.00001 0.00002 -0.00005 -0.00005 -0.00004 0.00000 0.00003 0.00002 0.00004 -0.00010 -0.00001 0.00002 0.00009 -0.00009 0.00011 0.00001 -0.00002 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00005 -0.00003 -0.00005 -0.00002 0.00008 -0.00001 -0.00001 0.00003 -0.00007 0.00006 0.00002 0.00024 0.00028 0.00023 0.00004 -0.00008 -0.00027 -0.00024 -0.00011 -0.00013 -0.00009 0.00004 0.00002 -0.00006 -0.00011 -0.00019 0.00012 -0.00001 0.00005 0.00013 -0.00011 0.00002 0.00003 0.00006 0.00004 0.00007 -0.00006 -0.00004 -0.00007 -0.00006 -0.00005 -0.00009 -0.00006 -0.00005 -0.00008 -0.00005 -0.00005 -0.00009 -0.00005 0.00003 0.00004 0.00004 0.00004 0.00012 0.00004 0.00009 0.00011 0.00004 0.00008 0.00014 0.00007 0.00012 0.00012 0.00015 0.00012 0.00011 0.00014 0.00011 0.00007 0.00010 0.00007 -0.00007 -0.00005 -0.00018 -0.00002 -0.00000 -0.00013 -0.00003 -0.00001 -0.00014 -0.00029 -0.00037 -0.00029 -0.00038 -0.00028 -0.00036 -0.00020 -0.00019 -0.00012 -0.00011 0.00022 0.00024 0.00013 0.00016 0.00002 -0.00000 0.00001 -0.00001 -0.00005 -0.00003 -0.00007 -0.00005 0.00004 0.00007 0.00006 0.00009 -0.00003 -0.00006 -0.00005 -0.00008 3.34320 2.71055 1.83592 2.58000 2.75817 2.53511 2.50051 2.51193 2.56953 2.85221 2.85131 2.87253 2.05071 2.85571 2.04925 2.04863 2.04827 2.05035 2.94088 2.90144 2.06892 2.93218 2.90133 2.06505 2.06463 2.06461 2.05513 2.05570 2.64675 2.63609 2.62932 2.04749 2.63680 2.04425 2.62910 2.04574 2.62329 2.04604 2.03716 2.03868 1.89045 2.10915 1.90706 2.24760 1.79415 1.79386 2.11332 2.02580 2.07474 2.02099 1.99595 2.04898 2.06325 2.05065 2.06747 2.00071 2.06540 2.04633 2.06640 2.05158 2.00089 1.96524 1.92800 1.87867 1.93883 1.85936 1.88994 1.86403 1.89600 1.94150 1.92890 1.93243 1.90069 1.93821 1.95124 1.91428 1.88731 1.88453 1.88625 1.93864 1.89280 1.87333 1.91618 1.93838 1.90328 2.09517 2.12038 2.06730 2.11636 2.09962 2.06718 2.11517 2.09416 2.07386 2.07373 2.10389 2.10554 2.07527 2.10243 2.10548 1.92860 2.14208 2.21243 2.08087 2.08379 2.11853 2.00073 2.12551 2.15692 -2.85670 -0.77590 1.31599 2.96876 0.01980 -1.12242 0.98478 3.03874 1.78522 -2.39075 -0.33680 -0.02765 3.12599 -2.95681 0.19683 -0.00606 3.12771 0.02226 -3.13199 -0.00979 3.13979 0.00304 -2.51334 2.55494 0.03856 2.45248 -0.06344 -0.02855 -2.54447 1.56107 -2.54321 -0.48301 2.79299 -1.31128 0.74891 -1.00014 1.17877 -3.04423 -2.52281 0.00343 0.00329 2.52953 1.12118 -0.93817 -3.04574 -1.05178 -3.11113 1.06448 -3.10649 1.11735 -0.99023 -1.06674 3.10683 1.01484 1.12714 -0.98248 -3.07447 -3.12001 1.05355 -1.03844 1.22256 -0.87080 -2.97709 -3.02096 1.16887 -0.93742 -0.89457 -2.98793 1.18897 3.13216 -0.03794 1.06231 -2.10778 -1.06192 2.05117 3.11986 -0.01367 0.00591 -3.12762 -3.11757 0.02648 -0.00404 3.14001 -0.00454 -3.14026 3.12914 -0.00659 0.00087 -3.14156 3.14004 -0.00239 -3.13816 0.00123 -0.00244 3.13695 3.13996 0.00058 -0.00079 -3.14018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.001635 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.318988e-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 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 19 10 32 4 12 18 20 18 20 7 8 9 21 8 22 23 24 25 10 11 26 12 13 27 28 29 30 31 14 15 16 33 17 34 19 35 19 36 37 38 1.7692 1.4344 0.9715 1.3653 1.4596 1.3415 1.3232 1.3293 1.3597 1.5093 1.5089 1.5201 1.0852 1.5112 1.0844 1.0841 1.0839 1.085 1.5563 1.5354 1.0948 1.5516 1.5353 1.0928 1.0926 1.0926 1.0875 1.0878 1.4006 1.395 1.3914 1.0835 1.3954 1.0818 1.3913 1.0826 1.3882 1.0827 1.078 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 4 12 3 18 7 7 8 8 9 6 6 8 8 22 6 6 7 7 24 6 6 6 10 10 11 2 2 2 9 9 12 9 9 9 27 27 28 3 3 3 10 10 30 10 10 14 13 13 16 13 13 17 14 14 19 15 15 19 3 3 5 1 1 16 4 4 5 2 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 12 18 18 20 20 9 21 9 21 21 22 23 22 23 23 24 25 24 25 25 10 11 26 11 26 26 9 12 13 12 13 13 27 28 29 28 29 29 10 30 31 30 31 31 14 15 15 16 33 33 17 34 34 19 35 35 19 36 36 5 37 37 16 17 17 5 38 38 108.3146 120.8466 109.2641 128.7774 102.7957 102.7773 121.0827 116.072 118.8723 115.7966 114.3585 117.398 118.2156 117.494 118.4558 114.6327 118.3366 117.2483 118.3932 117.549 114.6427 112.5996 110.4644 107.6386 111.0897 106.534 108.2855 106.8004 108.6298 111.242 110.5172 110.7192 108.9048 111.0541 111.8002 109.6803 108.1334 107.9743 108.0719 111.0817 108.4502 107.3331 109.7839 111.0665 109.0439 120.0436 121.4895 118.4474 121.2584 120.2986 118.4414 121.1901 119.987 118.8227 118.8168 120.5422 120.6401 118.9054 120.4574 120.6371 110.5038 122.7335 126.7586 119.2256 119.3932 121.3811 114.6374 121.7797 123.5813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 12 18 4 4 4 18 18 18 4 4 12 12 3 3 20 20 18 18 9 9 21 21 9 9 21 21 7 7 7 8 8 8 21 21 21 22 22 23 23 6 6 6 11 11 11 26 26 26 6 6 6 10 10 10 26 26 26 2 2 2 9 9 9 13 13 13 2 2 9 9 12 12 10 10 15 15 10 10 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 4 4 12 12 12 12 12 12 18 18 18 18 20 20 18 18 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 9 12 13 20 20 10 30 31 10 30 31 5 37 5 37 5 38 3 37 4 38 22 23 22 23 24 25 24 25 10 11 26 10 11 26 10 11 26 24 25 24 25 2 12 13 2 12 13 2 12 13 27 28 29 27 28 29 27 28 29 3 30 31 3 30 31 3 30 31 14 15 14 15 14 15 16 33 16 33 17 34 17 34 19 35 19 35 19 36 19 36 1 17 1 17 1 16 1 -163.6904 -44.4717 75.388 170.095 1.1389 -64.2944 56.4376 174.113 102.293 -136.975 -19.2997 -1.5854 179.1095 -169.4067 11.2883 -0.3536 179.205 1.2727 -179.457 -0.5551 179.8953 0.1728 -144.0072 146.385 2.205 140.5199 -3.6322 -1.6317 -145.7838 89.4458 -145.7098 -27.6714 160.0294 -75.1263 42.9122 -57.3009 67.5434 -174.4181 -144.5484 0.1943 0.1862 144.9289 64.2324 -53.7555 -174.5135 -60.269 -178.2569 60.9852 -177.9966 64.0155 -56.7424 -61.1263 177.9997 58.1394 64.5738 -56.3001 -176.1605 -178.7677 60.3584 -59.5019 70.0516 -49.8904 -170.5644 -173.0867 66.9713 -53.7027 -51.2534 -171.1954 68.1306 179.4759 -2.1523 60.8829 -120.7453 -60.8277 117.5441 178.7662 -0.7725 0.3453 -179.1934 -178.6359 1.5032 -0.239 179.9002 -0.261 -179.9239 179.286 -0.3768 0.0526 -179.9966 179.915 -0.1342 -179.8056 0.0663 -0.1431 179.7288 179.9081 0.0364 -0.0427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1714.2244702174 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0464495188 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.759074 0.000000 6.416637 2.977363 0.000000 6.860549 2.898817 1.365311 0.000000 6.016241 4.727998 2.194536 2.258288 0.000000 8.303801 2.950910 4.379983 4.966041 6.544296 0.000000 9.070599 4.101487 4.635723 5.420318 6.786168 1.509342 0.000000 9.262724 4.439056 5.688438 6.395245 7.844224 1.508860 1.511211 0.000000 6.812349 2.402086 3.846510 4.534291 5.830356 1.520116 2.637787 2.608146 0.000000 6.093025 1.434420 2.483364 3.063324 4.375946 2.559487 3.477683 3.934796 1.556272 0.000000 6.729192 2.890324 5.030202 5.507366 6.833178 2.510009 3.854401 3.255496 1.535375 2.549305 0.000000 6.732291 2.426339 1.459561 2.457219 3.610447 2.979105 3.233766 4.238475 2.553867 1.551631 3.919402 0.000000 4.558060 2.451653 2.848541 3.461560 4.078468 3.904565 4.776734 5.114843 2.543595 1.535324 3.025135 2.511665 0.000000 4.024246 3.754502 3.412065 4.353403 4.366797 4.493528 5.074341 5.432475 3.104754 2.544052 3.665763 3.064870 1.400620 0.000000 4.027986 2.787975 3.511058 3.660086 4.206523 4.954265 5.993475 6.238328 3.636744 2.557445 3.689341 3.583199 1.394953 2.401879 0.000000 2.733011 4.883742 4.400375 5.226961 4.763312 5.845992 6.439492 6.728870 4.407194 3.834233 4.697426 4.348898 2.433133 1.391381 2.787351 0.000000 2.732749 4.182284 4.478784 4.660436 4.613942 6.213462 7.195380 7.403788 4.803064 3.845430 4.719137 4.733407 2.430841 2.785030 1.395360 2.423679 0.000000 5.878311 4.138295 1.341534 2.207345 1.329290 5.488457 5.624494 6.696338 4.781771 3.464401 5.920446 2.526395 3.295689 3.426857 3.843511 4.074308 4.432827 0.000000 1.769193 5.034852 4.838710 5.340384 4.865895 6.570501 7.366476 7.597022 5.096137 4.323894 5.130170 5.024938 2.788868 2.395370 2.397227 1.391290 1.388194 4.520183 0.000000 6.597296 4.044607 2.101252 1.323231 1.359717 6.208011 6.610656 7.616603 5.632477 4.107174 6.548079 3.494777 4.090042 4.783552 4.043604 5.360194 4.704696 2.101268 5.309984 0.000000 8.782290 2.680445 4.545982 4.838149 6.693961 1.085191 2.212575 2.208941 2.202077 2.844305 2.869261 3.309423 4.293305 5.138556 5.126104 6.475458 6.468814 5.787054 7.029194 6.140711 0.000000 8.630315 4.450697 4.388411 5.393607 6.418577 2.227203 1.084416 2.229982 2.813662 3.515339 4.171224 3.034154 4.592851 4.611749 5.919698 5.926245 7.003864 5.168723 6.987828 6.459707 3.101114 0.000000 9.931768 4.530687 4.919990 5.563293 7.049605 2.236199 1.084091 2.240588 3.535154 4.138562 4.732377 3.659528 5.543213 5.941907 6.695839 7.321978 7.954382 5.967210 8.206628 6.773364 2.499184 1.825156 0.000000 10.227219 5.040010 6.520248 7.096505 8.704657 2.236975 2.239737 1.083905 3.499358 4.779741 3.904302 5.102743 6.031146 6.453857 7.064150 7.748582 8.271825 7.605818 8.554480 8.366107 2.495846 3.117034 2.543179 0.000000 8.960604 4.957969 6.108620 6.944493 8.180212 2.225532 2.231078 1.085003 2.764976 4.239593 3.209171 4.656060 5.160460 5.244248 6.323683 6.436393 7.353412 6.975527 7.384285 8.093339 3.095744 2.513661 3.119845 1.825596 0.000000 6.575296 3.328285 4.067480 5.010717 5.941403 2.125549 2.700612 2.733804 1.094819 2.142517 2.147281 2.773633 2.706225 2.729374 3.981506 3.997875 4.948307 4.767998 4.935752 5.990044 3.066988 2.482894 3.730642 3.771750 2.540497 0.000000 7.219256 2.605780 5.250708 5.463153 7.040092 2.777489 4.268450 3.668092 2.181072 2.840204 1.092785 4.251962 3.465899 4.396757 3.833356 5.403083 4.954549 6.266351 5.622278 6.548366 2.705025 4.784081 4.974632 4.092378 3.865504 3.065947 0.000000 5.771071 3.243513 5.154029 5.646011 6.700535 3.472577 4.724374 4.223716 2.190211 2.785406 1.092566 4.239293 2.658926 3.167382 3.122427 3.954913 3.921361 5.855540 4.264077 6.523464 3.874769 4.860733 5.650743 4.940502 4.018943 2.507214 1.769481 0.000000 7.433181 3.895396 5.939150 6.499535 7.803297 2.732779 3.911670 2.935657 2.163548 3.495059 1.092564 4.711080 3.989411 4.397529 4.716749 5.378413 5.647945 6.813313 5.919734 7.568669 3.202052 4.263259 4.824978 3.470326 2.654451 2.470158 1.767696 1.768613 0.000000 7.794664 2.599469 2.077928 2.714814 4.236718 2.685242 2.750219 3.916520 2.842865 2.175462 4.237530 1.087543 3.455079 4.103525 4.441703 5.417949 5.682729 3.275062 6.072708 3.903652 2.806397 2.796259 2.889312 4.630718 4.554365 3.229618 4.418399 4.785088 4.935691 0.000000 6.691596 3.371152 2.063927 3.323073 3.926186 3.216218 3.112820 4.181756 2.755699 2.191897 4.205489 1.087842 2.827697 2.860084 4.088890 4.122548 5.062117 2.647025 5.056892 4.152557 3.829864 2.557756 3.657942 5.148656 4.415970 2.534775 4.768170 4.468466 4.842405 1.771498 0.000000 6.788843 0.971520 2.525990 2.080021 4.052952 3.719385 4.681859 5.227921 3.240668 1.969067 3.835675 2.464552 2.739341 4.044107 2.855647 5.078453 4.187215 3.676817 5.116398 3.201389 3.396273 4.959860 4.978089 5.823562 5.794461 4.060516 3.545456 4.084102 4.856303 2.628595 3.515056 0.000000 4.865068 4.137071 3.549169 4.704261 4.728148 4.171857 4.470470 4.905704 2.956778 2.744329 3.789193 2.932335 2.160306 1.083489 3.390462 2.132102 3.868340 3.582503 3.370811 5.232471 4.980978 3.843354 5.367524 5.973678 4.641213 2.261417 4.657801 3.503503 4.339180 3.889922 2.373031 4.496676 0.000000 4.871097 2.405779 3.722913 3.498958 4.469807 5.013062 6.174828 6.387627 3.886324 2.762940 3.819555 3.842873 2.150478 3.387756 1.081773 3.869051 2.138385 4.278897 3.372799 3.971445 4.952355 6.274269 6.768285 7.095118 6.616331 4.481944 3.650084 3.419459 4.891796 4.506063 4.572349 2.357613 4.294143 0.000000 2.872888 5.855674 5.125338 6.074436 5.365312 6.490271 6.915568 7.208657 5.102532 4.697294 5.437304 5.045409 3.413978 2.153779 3.869909 1.082564 3.403927 4.634213 2.154727 6.140065 7.226220 6.273042 7.824410 8.258318 6.797544 4.498827 6.248156 4.705671 5.978676 6.105530 4.613873 6.068437 2.457625 4.951601 0.000000 2.873725 4.796397 5.245363 5.193999 5.130829 7.068610 8.129407 8.297941 5.699782 4.712951 5.468640 5.625888 3.410768 3.867748 2.156603 3.404538 1.082720 5.186618 2.152033 5.101029 7.214468 8.003085 8.850993 9.112434 8.282838 5.941744 5.547896 4.653570 6.402184 6.518421 6.049197 4.709719 4.951035 2.465756 4.297884 0.000000 5.711313 4.766509 2.127403 3.234332 2.155056 5.665115 5.637828 6.705647 4.902592 3.811764 6.085476 2.854957 3.505738 3.197418 4.252963 3.745848 4.685914 1.078016 4.450115 3.157691 6.145121 4.996888 6.069554 7.683249 6.846282 4.643573 6.600685 5.970303 6.878047 3.680201 2.541217 4.474711 3.129700 4.890039 4.077192 5.540393 0.000000 7.087920 4.660833 3.141367 2.102012 2.153009 7.041537 7.516360 8.487811 6.500427 4.963582 7.301521 4.479413 4.922046 5.703650 4.631890 6.177772 5.193992 3.143739 5.934158 1.078829 6.854149 7.443167 7.617430 9.177341 9.012500 6.944932 7.180176 7.259402 8.351104 4.789844 5.203746 3.735353 6.237137 4.379608 6.986410 5.384631 4.171547 0.000000 C15H18ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4290602 0.2247484 0.1712531 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= 556 RedAO= T EigKep= 1.09D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.63D-07 NBFU= 554 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.38054555567 -1282.38054556 1 1.277689093859e+03 -6.433654444305e+03 2.159400307510e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953844707 LenY= 4953512355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11745 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4954521600 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= 850000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.67D-14 1.00D-09 XBig12= 2.29D+02 6.24D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.67D-14 1.00D-09 XBig12= 4.61D+01 9.52D-01. 114 vectors produced by pass 2 Test12= 3.67D-14 1.00D-09 XBig12= 3.01D-01 3.88D-02. 114 vectors produced by pass 3 Test12= 3.67D-14 1.00D-09 XBig12= 1.44D-03 2.66D-03. 114 vectors produced by pass 4 Test12= 3.67D-14 1.00D-09 XBig12= 4.13D-06 2.29D-04. 105 vectors produced by pass 5 Test12= 3.67D-14 1.00D-09 XBig12= 8.01D-09 9.88D-06. 37 vectors produced by pass 6 Test12= 3.67D-14 1.00D-09 XBig12= 1.14D-11 3.08D-07. 3 vectors produced by pass 7 Test12= 3.67D-14 1.00D-09 XBig12= 1.29D-14 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 715 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.015 1.817 253.172 -2.687 19.466 290.199 350.425 1.235 256.227 -5.721 25.539 315.487 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT140415S Sat Jul 10 08:31:10 2021 -1.55162379e+00 -5.64884897e-01 -1.36967284e+00 3.40015222e+02 1.81722717e+00 2.53171512e+02 -2.68721585e+00 1.94659233e+01 2.90199421e+02 -7.5703 -0.0016 -0.0009 0.0012 3.5470 6.2095 28.4741 41.1031 43.2349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3007 40.9850 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273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 10-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H18ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RS/water/CONF1/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction cyproconazole_RS CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 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 1 34.9688527 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 1.0078250 3 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 1 14.2400000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1714.2244702174 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0464495188 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.759074 0.000000 6.416637 2.977363 0.000000 6.860549 2.898817 1.365311 0.000000 6.016241 4.727998 2.194536 2.258288 0.000000 8.303801 2.950910 4.379983 4.966041 6.544296 0.000000 9.070599 4.101487 4.635723 5.420318 6.786168 1.509342 0.000000 9.262724 4.439056 5.688438 6.395245 7.844224 1.508860 1.511211 0.000000 6.812349 2.402086 3.846510 4.534291 5.830356 1.520116 2.637787 2.608146 0.000000 6.093025 1.434420 2.483364 3.063324 4.375946 2.559487 3.477683 3.934796 1.556272 0.000000 6.729192 2.890324 5.030202 5.507366 6.833178 2.510009 3.854401 3.255496 1.535375 2.549305 0.000000 6.732291 2.426339 1.459561 2.457219 3.610447 2.979105 3.233766 4.238475 2.553867 1.551631 3.919402 0.000000 4.558060 2.451653 2.848541 3.461560 4.078468 3.904565 4.776734 5.114843 2.543595 1.535324 3.025135 2.511665 0.000000 4.024246 3.754502 3.412065 4.353403 4.366797 4.493528 5.074341 5.432475 3.104754 2.544052 3.665763 3.064870 1.400620 0.000000 4.027986 2.787975 3.511058 3.660086 4.206523 4.954265 5.993475 6.238328 3.636744 2.557445 3.689341 3.583199 1.394953 2.401879 0.000000 2.733011 4.883742 4.400375 5.226961 4.763312 5.845992 6.439492 6.728870 4.407194 3.834233 4.697426 4.348898 2.433133 1.391381 2.787351 0.000000 2.732749 4.182284 4.478784 4.660436 4.613942 6.213462 7.195380 7.403788 4.803064 3.845430 4.719137 4.733407 2.430841 2.785030 1.395360 2.423679 0.000000 5.878311 4.138295 1.341534 2.207345 1.329290 5.488457 5.624494 6.696338 4.781771 3.464401 5.920446 2.526395 3.295689 3.426857 3.843511 4.074308 4.432827 0.000000 1.769193 5.034852 4.838710 5.340384 4.865895 6.570501 7.366476 7.597022 5.096137 4.323894 5.130170 5.024938 2.788868 2.395370 2.397227 1.391290 1.388194 4.520183 0.000000 6.597296 4.044607 2.101252 1.323231 1.359717 6.208011 6.610656 7.616603 5.632477 4.107174 6.548079 3.494777 4.090042 4.783552 4.043604 5.360194 4.704696 2.101268 5.309984 0.000000 8.782290 2.680445 4.545982 4.838149 6.693961 1.085191 2.212575 2.208941 2.202077 2.844305 2.869261 3.309423 4.293305 5.138556 5.126104 6.475458 6.468814 5.787054 7.029194 6.140711 0.000000 8.630315 4.450697 4.388411 5.393607 6.418577 2.227203 1.084416 2.229982 2.813662 3.515339 4.171224 3.034154 4.592851 4.611749 5.919698 5.926245 7.003864 5.168723 6.987828 6.459707 3.101114 0.000000 9.931768 4.530687 4.919990 5.563293 7.049605 2.236199 1.084091 2.240588 3.535154 4.138562 4.732377 3.659528 5.543213 5.941907 6.695839 7.321978 7.954382 5.967210 8.206628 6.773364 2.499184 1.825156 0.000000 10.227219 5.040010 6.520248 7.096505 8.704657 2.236975 2.239737 1.083905 3.499358 4.779741 3.904302 5.102743 6.031146 6.453857 7.064150 7.748582 8.271825 7.605818 8.554480 8.366107 2.495846 3.117034 2.543179 0.000000 8.960604 4.957969 6.108620 6.944493 8.180212 2.225532 2.231078 1.085003 2.764976 4.239593 3.209171 4.656060 5.160460 5.244248 6.323683 6.436393 7.353412 6.975527 7.384285 8.093339 3.095744 2.513661 3.119845 1.825596 0.000000 6.575296 3.328285 4.067480 5.010717 5.941403 2.125549 2.700612 2.733804 1.094819 2.142517 2.147281 2.773633 2.706225 2.729374 3.981506 3.997875 4.948307 4.767998 4.935752 5.990044 3.066988 2.482894 3.730642 3.771750 2.540497 0.000000 7.219256 2.605780 5.250708 5.463153 7.040092 2.777489 4.268450 3.668092 2.181072 2.840204 1.092785 4.251962 3.465899 4.396757 3.833356 5.403083 4.954549 6.266351 5.622278 6.548366 2.705025 4.784081 4.974632 4.092378 3.865504 3.065947 0.000000 5.771071 3.243513 5.154029 5.646011 6.700535 3.472577 4.724374 4.223716 2.190211 2.785406 1.092566 4.239293 2.658926 3.167382 3.122427 3.954913 3.921361 5.855540 4.264077 6.523464 3.874769 4.860733 5.650743 4.940502 4.018943 2.507214 1.769481 0.000000 7.433181 3.895396 5.939150 6.499535 7.803297 2.732779 3.911670 2.935657 2.163548 3.495059 1.092564 4.711080 3.989411 4.397529 4.716749 5.378413 5.647945 6.813313 5.919734 7.568669 3.202052 4.263259 4.824978 3.470326 2.654451 2.470158 1.767696 1.768613 0.000000 7.794664 2.599469 2.077928 2.714814 4.236718 2.685242 2.750219 3.916520 2.842865 2.175462 4.237530 1.087543 3.455079 4.103525 4.441703 5.417949 5.682729 3.275062 6.072708 3.903652 2.806397 2.796259 2.889312 4.630718 4.554365 3.229618 4.418399 4.785088 4.935691 0.000000 6.691596 3.371152 2.063927 3.323073 3.926186 3.216218 3.112820 4.181756 2.755699 2.191897 4.205489 1.087842 2.827697 2.860084 4.088890 4.122548 5.062117 2.647025 5.056892 4.152557 3.829864 2.557756 3.657942 5.148656 4.415970 2.534775 4.768170 4.468466 4.842405 1.771498 0.000000 6.788843 0.971520 2.525990 2.080021 4.052952 3.719385 4.681859 5.227921 3.240668 1.969067 3.835675 2.464552 2.739341 4.044107 2.855647 5.078453 4.187215 3.676817 5.116398 3.201389 3.396273 4.959860 4.978089 5.823562 5.794461 4.060516 3.545456 4.084102 4.856303 2.628595 3.515056 0.000000 4.865068 4.137071 3.549169 4.704261 4.728148 4.171857 4.470470 4.905704 2.956778 2.744329 3.789193 2.932335 2.160306 1.083489 3.390462 2.132102 3.868340 3.582503 3.370811 5.232471 4.980978 3.843354 5.367524 5.973678 4.641213 2.261417 4.657801 3.503503 4.339180 3.889922 2.373031 4.496676 0.000000 4.871097 2.405779 3.722913 3.498958 4.469807 5.013062 6.174828 6.387627 3.886324 2.762940 3.819555 3.842873 2.150478 3.387756 1.081773 3.869051 2.138385 4.278897 3.372799 3.971445 4.952355 6.274269 6.768285 7.095118 6.616331 4.481944 3.650084 3.419459 4.891796 4.506063 4.572349 2.357613 4.294143 0.000000 2.872888 5.855674 5.125338 6.074436 5.365312 6.490271 6.915568 7.208657 5.102532 4.697294 5.437304 5.045409 3.413978 2.153779 3.869909 1.082564 3.403927 4.634213 2.154727 6.140065 7.226220 6.273042 7.824410 8.258318 6.797544 4.498827 6.248156 4.705671 5.978676 6.105530 4.613873 6.068437 2.457625 4.951601 0.000000 2.873725 4.796397 5.245363 5.193999 5.130829 7.068610 8.129407 8.297941 5.699782 4.712951 5.468640 5.625888 3.410768 3.867748 2.156603 3.404538 1.082720 5.186618 2.152033 5.101029 7.214468 8.003085 8.850993 9.112434 8.282838 5.941744 5.547896 4.653570 6.402184 6.518421 6.049197 4.709719 4.951035 2.465756 4.297884 0.000000 5.711313 4.766509 2.127403 3.234332 2.155056 5.665115 5.637828 6.705647 4.902592 3.811764 6.085476 2.854957 3.505738 3.197418 4.252963 3.745848 4.685914 1.078016 4.450115 3.157691 6.145121 4.996888 6.069554 7.683249 6.846282 4.643573 6.600685 5.970303 6.878047 3.680201 2.541217 4.474711 3.129700 4.890039 4.077192 5.540393 0.000000 7.087920 4.660833 3.141367 2.102012 2.153009 7.041537 7.516360 8.487811 6.500427 4.963582 7.301521 4.479413 4.922046 5.703650 4.631890 6.177772 5.193992 3.143739 5.934158 1.078829 6.854149 7.443167 7.617430 9.177341 9.012500 6.944932 7.180176 7.259402 8.351104 4.789844 5.203746 3.735353 6.237137 4.379608 6.986410 5.384631 4.171547 0.000000 C15H18ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4290602 0.2247484 0.1712531 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= 556 RedAO= T EigKep= 1.09D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.63D-07 NBFU= 554 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.38054555566 -1282.38054555573 -0.000000000075 -1282.38054556 2 1.277689093937e+03 -6.433654444322e+03 2.159400307450e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953844707 LenY= 4953512355 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. PT1859S Sat Jul 10 08:33:49 2021 GINC-PALADIO PAULAPLA 10-Jul-2021 0 Wavefunction cyproconazole_RS CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1282.3805456 RMSD=1.757e-09 Dipole=1.5554012,-0.5075607,1.387712 Quadrupole=-5.6837068,-4.8985415,10.5822483,1.6557293,7.1226581,-3.2863403 PG=C01 [X(C15H18Cl1N3O1)] 0 -4.6073749863 -1.5320053008 0.4434983291 0 1.5445023583 0.2212838206 -1.739494854 0 0.624606518 2.1802035639 0.3052824676 0 0.5333733496 2.8065253838 -0.9044579188 0 -1.1848302889 3.4158334797 0.4283526583 0 3.6614502692 -0.9555374242 -0.053821866 0 4.3653439654 -0.4182123661 1.1684412896 0 4.6475208336 -1.8232221767 0.6887733011 0 2.1863715128 -1.3205428468 -0.0129981943 0 1.263235158 -0.1211320903 -0.3752361451 0 1.9065598516 -2.5268768324 -0.9206545067 0 1.5869061137 1.1040427926 0.5201646199 0 -0.2137217709 -0.4969021098 -0.1891846759 0 -0.6875698484 -0.8742979454 1.0736604011 0 -1.118861581 -0.4411729832 -1.2491420846 0 -2.0261817612 -1.1952843786 1.2762111688 0 -2.4656935428 -0.7570341049 -1.0666470294 0 -0.4162527775 2.541800176 1.0705108065 0 -2.9019124208 -1.1311485817 0.1970117916 0 -0.5630760616 3.5358783629 -0.7749100248 0 4.0000611848 -0.5667354985 -1.008712315 0 3.7785486164 -0.30658777 2.0735209415 0 5.1290966715 0.3384028349 1.0289149297 0 5.6055240912 -2.026640803 0.2243368062 0 4.2451549354 -2.6435521059 1.2739160106 0 1.942523067 -1.6015176706 1.0166713217 0 2.156159964 -2.3020299728 -1.9605210746 0 0.8576806635 -2.8301132181 -0.8806408504 0 2.5170667062 -3.3755637239 -0.6033107156 0 2.5805360433 1.4789554926 0.2858777704 0 1.5469196282 0.8392556933 1.5745311355 0 1.186761003 1.1079759667 -1.9116832962 0 -0.0132799543 -0.9149265492 1.9207916919 0 -0.780107213 -0.151155615 -2.2347217315 0 -2.3801924564 -1.4843331047 2.2575740681 0 -3.157984425 -0.7098370036 -1.8977838743 0 -0.5659472967 2.1620583857 2.0682611831 0 -0.917176965 4.1752976959 -1.5684009779 Gaussian 16 10-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H18ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RS/water/CONF1/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum cyproconazole_RS CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 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 1 34.9688527 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 1.0078250 3 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 1 14.2400000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1714.2244702174 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0464495188 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.759074 0.000000 6.416637 2.977363 0.000000 6.860549 2.898817 1.365311 0.000000 6.016241 4.727998 2.194536 2.258288 0.000000 8.303801 2.950910 4.379983 4.966041 6.544296 0.000000 9.070599 4.101487 4.635723 5.420318 6.786168 1.509342 0.000000 9.262724 4.439056 5.688438 6.395245 7.844224 1.508860 1.511211 0.000000 6.812349 2.402086 3.846510 4.534291 5.830356 1.520116 2.637787 2.608146 0.000000 6.093025 1.434420 2.483364 3.063324 4.375946 2.559487 3.477683 3.934796 1.556272 0.000000 6.729192 2.890324 5.030202 5.507366 6.833178 2.510009 3.854401 3.255496 1.535375 2.549305 0.000000 6.732291 2.426339 1.459561 2.457219 3.610447 2.979105 3.233766 4.238475 2.553867 1.551631 3.919402 0.000000 4.558060 2.451653 2.848541 3.461560 4.078468 3.904565 4.776734 5.114843 2.543595 1.535324 3.025135 2.511665 0.000000 4.024246 3.754502 3.412065 4.353403 4.366797 4.493528 5.074341 5.432475 3.104754 2.544052 3.665763 3.064870 1.400620 0.000000 4.027986 2.787975 3.511058 3.660086 4.206523 4.954265 5.993475 6.238328 3.636744 2.557445 3.689341 3.583199 1.394953 2.401879 0.000000 2.733011 4.883742 4.400375 5.226961 4.763312 5.845992 6.439492 6.728870 4.407194 3.834233 4.697426 4.348898 2.433133 1.391381 2.787351 0.000000 2.732749 4.182284 4.478784 4.660436 4.613942 6.213462 7.195380 7.403788 4.803064 3.845430 4.719137 4.733407 2.430841 2.785030 1.395360 2.423679 0.000000 5.878311 4.138295 1.341534 2.207345 1.329290 5.488457 5.624494 6.696338 4.781771 3.464401 5.920446 2.526395 3.295689 3.426857 3.843511 4.074308 4.432827 0.000000 1.769193 5.034852 4.838710 5.340384 4.865895 6.570501 7.366476 7.597022 5.096137 4.323894 5.130170 5.024938 2.788868 2.395370 2.397227 1.391290 1.388194 4.520183 0.000000 6.597296 4.044607 2.101252 1.323231 1.359717 6.208011 6.610656 7.616603 5.632477 4.107174 6.548079 3.494777 4.090042 4.783552 4.043604 5.360194 4.704696 2.101268 5.309984 0.000000 8.782290 2.680445 4.545982 4.838149 6.693961 1.085191 2.212575 2.208941 2.202077 2.844305 2.869261 3.309423 4.293305 5.138556 5.126104 6.475458 6.468814 5.787054 7.029194 6.140711 0.000000 8.630315 4.450697 4.388411 5.393607 6.418577 2.227203 1.084416 2.229982 2.813662 3.515339 4.171224 3.034154 4.592851 4.611749 5.919698 5.926245 7.003864 5.168723 6.987828 6.459707 3.101114 0.000000 9.931768 4.530687 4.919990 5.563293 7.049605 2.236199 1.084091 2.240588 3.535154 4.138562 4.732377 3.659528 5.543213 5.941907 6.695839 7.321978 7.954382 5.967210 8.206628 6.773364 2.499184 1.825156 0.000000 10.227219 5.040010 6.520248 7.096505 8.704657 2.236975 2.239737 1.083905 3.499358 4.779741 3.904302 5.102743 6.031146 6.453857 7.064150 7.748582 8.271825 7.605818 8.554480 8.366107 2.495846 3.117034 2.543179 0.000000 8.960604 4.957969 6.108620 6.944493 8.180212 2.225532 2.231078 1.085003 2.764976 4.239593 3.209171 4.656060 5.160460 5.244248 6.323683 6.436393 7.353412 6.975527 7.384285 8.093339 3.095744 2.513661 3.119845 1.825596 0.000000 6.575296 3.328285 4.067480 5.010717 5.941403 2.125549 2.700612 2.733804 1.094819 2.142517 2.147281 2.773633 2.706225 2.729374 3.981506 3.997875 4.948307 4.767998 4.935752 5.990044 3.066988 2.482894 3.730642 3.771750 2.540497 0.000000 7.219256 2.605780 5.250708 5.463153 7.040092 2.777489 4.268450 3.668092 2.181072 2.840204 1.092785 4.251962 3.465899 4.396757 3.833356 5.403083 4.954549 6.266351 5.622278 6.548366 2.705025 4.784081 4.974632 4.092378 3.865504 3.065947 0.000000 5.771071 3.243513 5.154029 5.646011 6.700535 3.472577 4.724374 4.223716 2.190211 2.785406 1.092566 4.239293 2.658926 3.167382 3.122427 3.954913 3.921361 5.855540 4.264077 6.523464 3.874769 4.860733 5.650743 4.940502 4.018943 2.507214 1.769481 0.000000 7.433181 3.895396 5.939150 6.499535 7.803297 2.732779 3.911670 2.935657 2.163548 3.495059 1.092564 4.711080 3.989411 4.397529 4.716749 5.378413 5.647945 6.813313 5.919734 7.568669 3.202052 4.263259 4.824978 3.470326 2.654451 2.470158 1.767696 1.768613 0.000000 7.794664 2.599469 2.077928 2.714814 4.236718 2.685242 2.750219 3.916520 2.842865 2.175462 4.237530 1.087543 3.455079 4.103525 4.441703 5.417949 5.682729 3.275062 6.072708 3.903652 2.806397 2.796259 2.889312 4.630718 4.554365 3.229618 4.418399 4.785088 4.935691 0.000000 6.691596 3.371152 2.063927 3.323073 3.926186 3.216218 3.112820 4.181756 2.755699 2.191897 4.205489 1.087842 2.827697 2.860084 4.088890 4.122548 5.062117 2.647025 5.056892 4.152557 3.829864 2.557756 3.657942 5.148656 4.415970 2.534775 4.768170 4.468466 4.842405 1.771498 0.000000 6.788843 0.971520 2.525990 2.080021 4.052952 3.719385 4.681859 5.227921 3.240668 1.969067 3.835675 2.464552 2.739341 4.044107 2.855647 5.078453 4.187215 3.676817 5.116398 3.201389 3.396273 4.959860 4.978089 5.823562 5.794461 4.060516 3.545456 4.084102 4.856303 2.628595 3.515056 0.000000 4.865068 4.137071 3.549169 4.704261 4.728148 4.171857 4.470470 4.905704 2.956778 2.744329 3.789193 2.932335 2.160306 1.083489 3.390462 2.132102 3.868340 3.582503 3.370811 5.232471 4.980978 3.843354 5.367524 5.973678 4.641213 2.261417 4.657801 3.503503 4.339180 3.889922 2.373031 4.496676 0.000000 4.871097 2.405779 3.722913 3.498958 4.469807 5.013062 6.174828 6.387627 3.886324 2.762940 3.819555 3.842873 2.150478 3.387756 1.081773 3.869051 2.138385 4.278897 3.372799 3.971445 4.952355 6.274269 6.768285 7.095118 6.616331 4.481944 3.650084 3.419459 4.891796 4.506063 4.572349 2.357613 4.294143 0.000000 2.872888 5.855674 5.125338 6.074436 5.365312 6.490271 6.915568 7.208657 5.102532 4.697294 5.437304 5.045409 3.413978 2.153779 3.869909 1.082564 3.403927 4.634213 2.154727 6.140065 7.226220 6.273042 7.824410 8.258318 6.797544 4.498827 6.248156 4.705671 5.978676 6.105530 4.613873 6.068437 2.457625 4.951601 0.000000 2.873725 4.796397 5.245363 5.193999 5.130829 7.068610 8.129407 8.297941 5.699782 4.712951 5.468640 5.625888 3.410768 3.867748 2.156603 3.404538 1.082720 5.186618 2.152033 5.101029 7.214468 8.003085 8.850993 9.112434 8.282838 5.941744 5.547896 4.653570 6.402184 6.518421 6.049197 4.709719 4.951035 2.465756 4.297884 0.000000 5.711313 4.766509 2.127403 3.234332 2.155056 5.665115 5.637828 6.705647 4.902592 3.811764 6.085476 2.854957 3.505738 3.197418 4.252963 3.745848 4.685914 1.078016 4.450115 3.157691 6.145121 4.996888 6.069554 7.683249 6.846282 4.643573 6.600685 5.970303 6.878047 3.680201 2.541217 4.474711 3.129700 4.890039 4.077192 5.540393 0.000000 7.087920 4.660833 3.141367 2.102012 2.153009 7.041537 7.516360 8.487811 6.500427 4.963582 7.301521 4.479413 4.922046 5.703650 4.631890 6.177772 5.193992 3.143739 5.934158 1.078829 6.854149 7.443167 7.617430 9.177341 9.012500 6.944932 7.180176 7.259402 8.351104 4.789844 5.203746 3.735353 6.237137 4.379608 6.986410 5.384631 4.171547 0.000000 C15H18ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4290602 0.2247484 0.1712531 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= 556 RedAO= T EigKep= 1.09D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.63D-07 NBFU= 554 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.38054555566 -1282.38054556 1 1.277689094133e+03 -6.433654444875e+03 2.159400307807e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953844707 LenY= 4953512355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.1220 242.06 0.0040 0.000 75 78 0.10100 76 78 0.25389 76 79 -0.26510 77 78 0.45444 77 79 0.37454 -1282.19231677 2 Singlet-A 5.5944 221.62 0.1882 0.000 75 78 0.10244 76 78 0.19891 76 79 0.14219 77 78 -0.44072 77 79 0.47485 3 Singlet-A 5.7089 217.18 0.0148 0.000 77 80 0.70115 4 Singlet-A 5.9193 209.46 0.0000 0.000 77 81 0.51362 77 82 -0.43162 77 83 -0.14124 5 Singlet-A 5.9603 208.02 0.0123 0.000 74 78 0.18838 75 78 0.59029 76 78 -0.32133 6 Singlet-A 6.0610 204.56 0.0175 0.000 74 79 0.17852 75 79 0.55457 76 78 0.10246 76 79 -0.33410 77 78 -0.11992 7 Singlet-A 6.1728 200.86 0.0015 0.000 77 81 0.43447 77 82 0.53727 8 Singlet-A 6.2075 199.73 0.0119 0.000 72 78 -0.15768 73 78 0.15554 74 78 0.44342 75 78 -0.11365 75 79 0.17075 76 79 0.15604 76 80 0.38493 9 Singlet-A 6.2147 199.50 0.0399 0.000 72 78 0.18521 73 78 -0.18114 74 78 -0.34807 76 78 -0.15978 76 80 0.49824 10 Singlet-A 6.2733 197.64 0.1162 0.000 72 78 0.10188 72 79 -0.15397 73 78 -0.12180 73 79 0.15384 74 79 0.41471 75 78 -0.14352 76 78 -0.27146 76 79 0.13284 76 80 -0.24758 77 78 0.11660 77 79 0.20322 PT54925.700S Sat Jul 10 09:50:15 2021 GINC-PALADIO PAULAPLA 10-Jul-2021 0 Electronic spectrum cyproconazole_RS CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1282.3805456 RMSD=3.969e-09 PG=C01 [X(C15H18Cl1N3O1)] 0 -4.6073749863 -1.5320053008 0.4434983291 0 1.5445023583 0.2212838206 -1.739494854 0 0.624606518 2.1802035639 0.3052824676 0 0.5333733496 2.8065253838 -0.9044579188 0 -1.1848302889 3.4158334797 0.4283526583 0 3.6614502692 -0.9555374242 -0.053821866 0 4.3653439654 -0.4182123661 1.1684412896 0 4.6475208336 -1.8232221767 0.6887733011 0 2.1863715128 -1.3205428468 -0.0129981943 0 1.263235158 -0.1211320903 -0.3752361451 0 1.9065598516 -2.5268768324 -0.9206545067 0 1.5869061137 1.1040427926 0.5201646199 0 -0.2137217709 -0.4969021098 -0.1891846759 0 -0.6875698484 -0.8742979454 1.0736604011 0 -1.118861581 -0.4411729832 -1.2491420846 0 -2.0261817612 -1.1952843786 1.2762111688 0 -2.4656935428 -0.7570341049 -1.0666470294 0 -0.4162527775 2.541800176 1.0705108065 0 -2.9019124208 -1.1311485817 0.1970117916 0 -0.5630760616 3.5358783629 -0.7749100248 0 4.0000611848 -0.5667354985 -1.008712315 0 3.7785486164 -0.30658777 2.0735209415 0 5.1290966715 0.3384028349 1.0289149297 0 5.6055240912 -2.026640803 0.2243368062 0 4.2451549354 -2.6435521059 1.2739160106 0 1.942523067 -1.6015176706 1.0166713217 0 2.156159964 -2.3020299728 -1.9605210746 0 0.8576806635 -2.8301132181 -0.8806408504 0 2.5170667062 -3.3755637239 -0.6033107156 0 2.5805360433 1.4789554926 0.2858777704 0 1.5469196282 0.8392556933 1.5745311355 0 1.186761003 1.1079759667 -1.9116832962 0 -0.0132799543 -0.9149265492 1.9207916919 0 -0.780107213 -0.151155615 -2.2347217315 0 -2.3801924564 -1.4843331047 2.2575740681 0 -3.157984425 -0.7098370036 -1.8977838743 0 -0.5659472967 2.1620583857 2.0682611831 0 -0.917176965 4.1752976959 -1.5684009779 Gaussian 16 10-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H18ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RS/water/CONF1/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point cyproconazole_RS CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 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 1 34.9688527 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 1.0078250 3 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 1 14.2400000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1070 A 950 A 950 1375 1070 77 77 1714.2244702174 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0464495188 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.759074 0.000000 6.416637 2.977363 0.000000 6.860549 2.898817 1.365311 0.000000 6.016241 4.727998 2.194536 2.258288 0.000000 8.303801 2.950910 4.379983 4.966041 6.544296 0.000000 9.070599 4.101487 4.635723 5.420318 6.786168 1.509342 0.000000 9.262724 4.439056 5.688438 6.395245 7.844224 1.508860 1.511211 0.000000 6.812349 2.402086 3.846510 4.534291 5.830356 1.520116 2.637787 2.608146 0.000000 6.093025 1.434420 2.483364 3.063324 4.375946 2.559487 3.477683 3.934796 1.556272 0.000000 6.729192 2.890324 5.030202 5.507366 6.833178 2.510009 3.854401 3.255496 1.535375 2.549305 0.000000 6.732291 2.426339 1.459561 2.457219 3.610447 2.979105 3.233766 4.238475 2.553867 1.551631 3.919402 0.000000 4.558060 2.451653 2.848541 3.461560 4.078468 3.904565 4.776734 5.114843 2.543595 1.535324 3.025135 2.511665 0.000000 4.024246 3.754502 3.412065 4.353403 4.366797 4.493528 5.074341 5.432475 3.104754 2.544052 3.665763 3.064870 1.400620 0.000000 4.027986 2.787975 3.511058 3.660086 4.206523 4.954265 5.993475 6.238328 3.636744 2.557445 3.689341 3.583199 1.394953 2.401879 0.000000 2.733011 4.883742 4.400375 5.226961 4.763312 5.845992 6.439492 6.728870 4.407194 3.834233 4.697426 4.348898 2.433133 1.391381 2.787351 0.000000 2.732749 4.182284 4.478784 4.660436 4.613942 6.213462 7.195380 7.403788 4.803064 3.845430 4.719137 4.733407 2.430841 2.785030 1.395360 2.423679 0.000000 5.878311 4.138295 1.341534 2.207345 1.329290 5.488457 5.624494 6.696338 4.781771 3.464401 5.920446 2.526395 3.295689 3.426857 3.843511 4.074308 4.432827 0.000000 1.769193 5.034852 4.838710 5.340384 4.865895 6.570501 7.366476 7.597022 5.096137 4.323894 5.130170 5.024938 2.788868 2.395370 2.397227 1.391290 1.388194 4.520183 0.000000 6.597296 4.044607 2.101252 1.323231 1.359717 6.208011 6.610656 7.616603 5.632477 4.107174 6.548079 3.494777 4.090042 4.783552 4.043604 5.360194 4.704696 2.101268 5.309984 0.000000 8.782290 2.680445 4.545982 4.838149 6.693961 1.085191 2.212575 2.208941 2.202077 2.844305 2.869261 3.309423 4.293305 5.138556 5.126104 6.475458 6.468814 5.787054 7.029194 6.140711 0.000000 8.630315 4.450697 4.388411 5.393607 6.418577 2.227203 1.084416 2.229982 2.813662 3.515339 4.171224 3.034154 4.592851 4.611749 5.919698 5.926245 7.003864 5.168723 6.987828 6.459707 3.101114 0.000000 9.931768 4.530687 4.919990 5.563293 7.049605 2.236199 1.084091 2.240588 3.535154 4.138562 4.732377 3.659528 5.543213 5.941907 6.695839 7.321978 7.954382 5.967210 8.206628 6.773364 2.499184 1.825156 0.000000 10.227219 5.040010 6.520248 7.096505 8.704657 2.236975 2.239737 1.083905 3.499358 4.779741 3.904302 5.102743 6.031146 6.453857 7.064150 7.748582 8.271825 7.605818 8.554480 8.366107 2.495846 3.117034 2.543179 0.000000 8.960604 4.957969 6.108620 6.944493 8.180212 2.225532 2.231078 1.085003 2.764976 4.239593 3.209171 4.656060 5.160460 5.244248 6.323683 6.436393 7.353412 6.975527 7.384285 8.093339 3.095744 2.513661 3.119845 1.825596 0.000000 6.575296 3.328285 4.067480 5.010717 5.941403 2.125549 2.700612 2.733804 1.094819 2.142517 2.147281 2.773633 2.706225 2.729374 3.981506 3.997875 4.948307 4.767998 4.935752 5.990044 3.066988 2.482894 3.730642 3.771750 2.540497 0.000000 7.219256 2.605780 5.250708 5.463153 7.040092 2.777489 4.268450 3.668092 2.181072 2.840204 1.092785 4.251962 3.465899 4.396757 3.833356 5.403083 4.954549 6.266351 5.622278 6.548366 2.705025 4.784081 4.974632 4.092378 3.865504 3.065947 0.000000 5.771071 3.243513 5.154029 5.646011 6.700535 3.472577 4.724374 4.223716 2.190211 2.785406 1.092566 4.239293 2.658926 3.167382 3.122427 3.954913 3.921361 5.855540 4.264077 6.523464 3.874769 4.860733 5.650743 4.940502 4.018943 2.507214 1.769481 0.000000 7.433181 3.895396 5.939150 6.499535 7.803297 2.732779 3.911670 2.935657 2.163548 3.495059 1.092564 4.711080 3.989411 4.397529 4.716749 5.378413 5.647945 6.813313 5.919734 7.568669 3.202052 4.263259 4.824978 3.470326 2.654451 2.470158 1.767696 1.768613 0.000000 7.794664 2.599469 2.077928 2.714814 4.236718 2.685242 2.750219 3.916520 2.842865 2.175462 4.237530 1.087543 3.455079 4.103525 4.441703 5.417949 5.682729 3.275062 6.072708 3.903652 2.806397 2.796259 2.889312 4.630718 4.554365 3.229618 4.418399 4.785088 4.935691 0.000000 6.691596 3.371152 2.063927 3.323073 3.926186 3.216218 3.112820 4.181756 2.755699 2.191897 4.205489 1.087842 2.827697 2.860084 4.088890 4.122548 5.062117 2.647025 5.056892 4.152557 3.829864 2.557756 3.657942 5.148656 4.415970 2.534775 4.768170 4.468466 4.842405 1.771498 0.000000 6.788843 0.971520 2.525990 2.080021 4.052952 3.719385 4.681859 5.227921 3.240668 1.969067 3.835675 2.464552 2.739341 4.044107 2.855647 5.078453 4.187215 3.676817 5.116398 3.201389 3.396273 4.959860 4.978089 5.823562 5.794461 4.060516 3.545456 4.084102 4.856303 2.628595 3.515056 0.000000 4.865068 4.137071 3.549169 4.704261 4.728148 4.171857 4.470470 4.905704 2.956778 2.744329 3.789193 2.932335 2.160306 1.083489 3.390462 2.132102 3.868340 3.582503 3.370811 5.232471 4.980978 3.843354 5.367524 5.973678 4.641213 2.261417 4.657801 3.503503 4.339180 3.889922 2.373031 4.496676 0.000000 4.871097 2.405779 3.722913 3.498958 4.469807 5.013062 6.174828 6.387627 3.886324 2.762940 3.819555 3.842873 2.150478 3.387756 1.081773 3.869051 2.138385 4.278897 3.372799 3.971445 4.952355 6.274269 6.768285 7.095118 6.616331 4.481944 3.650084 3.419459 4.891796 4.506063 4.572349 2.357613 4.294143 0.000000 2.872888 5.855674 5.125338 6.074436 5.365312 6.490271 6.915568 7.208657 5.102532 4.697294 5.437304 5.045409 3.413978 2.153779 3.869909 1.082564 3.403927 4.634213 2.154727 6.140065 7.226220 6.273042 7.824410 8.258318 6.797544 4.498827 6.248156 4.705671 5.978676 6.105530 4.613873 6.068437 2.457625 4.951601 0.000000 2.873725 4.796397 5.245363 5.193999 5.130829 7.068610 8.129407 8.297941 5.699782 4.712951 5.468640 5.625888 3.410768 3.867748 2.156603 3.404538 1.082720 5.186618 2.152033 5.101029 7.214468 8.003085 8.850993 9.112434 8.282838 5.941744 5.547896 4.653570 6.402184 6.518421 6.049197 4.709719 4.951035 2.465756 4.297884 0.000000 5.711313 4.766509 2.127403 3.234332 2.155056 5.665115 5.637828 6.705647 4.902592 3.811764 6.085476 2.854957 3.505738 3.197418 4.252963 3.745848 4.685914 1.078016 4.450115 3.157691 6.145121 4.996888 6.069554 7.683249 6.846282 4.643573 6.600685 5.970303 6.878047 3.680201 2.541217 4.474711 3.129700 4.890039 4.077192 5.540393 0.000000 7.087920 4.660833 3.141367 2.102012 2.153009 7.041537 7.516360 8.487811 6.500427 4.963582 7.301521 4.479413 4.922046 5.703650 4.631890 6.177772 5.193992 3.143739 5.934158 1.078829 6.854149 7.443167 7.617430 9.177341 9.012500 6.944932 7.180176 7.259402 8.351104 4.789844 5.203746 3.735353 6.237137 4.379608 6.986410 5.384631 4.171547 0.000000 C15H18ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4290602 0.2247484 0.1712531 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= 950 RedAO= T EigKep= 1.01D-06 NBF= 950 NBsUse= 947 1.00D-06 EigRej= 6.79D-07 NBFU= 947 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= 1061 1061 1061 1061 1061 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.38572342527 -1282.43942699356 -0.053703568288 -1282.43940482239 0.000022171173 -1282.43970747950 -0.000302657117 -1282.43973256918 -0.000025089676 -1282.43973580807 -0.000003238890 -1282.43973615563 -0.000000347562 -1282.43973617838 -0.000000022750 -1282.43973618178 -0.000000003402 -1282.43973618207 -0.000000000284 -1282.43973618203 0.000000000039 -1282.43973618207 -0.000000000046 -1282.43973618 12 1.277426530075e+03 -6.433746120613e+03 2.159695356976e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4952209095 LenY= 4951063125 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. PT52572.800S Sat Jul 10 11:03:21 2021 GINC-PALADIO PAULAPLA 10-Jul-2021 0 Single Point cyproconazole_RS CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1282.4397362 RMSD=4.802e-09 Dipole=1.5688751,-0.5037332,1.3550547 Quadrupole=-5.7702926,-4.7287082,10.4990008,1.5764421,6.9603788,-3.1584943 PG=C01 [X(C15H18Cl1N3O1)] 0 -4.6073749863 -1.5320053008 0.4434983291 0 1.5445023583 0.2212838206 -1.739494854 0 0.624606518 2.1802035639 0.3052824676 0 0.5333733496 2.8065253838 -0.9044579188 0 -1.1848302889 3.4158334797 0.4283526583 0 3.6614502692 -0.9555374242 -0.053821866 0 4.3653439654 -0.4182123661 1.1684412896 0 4.6475208336 -1.8232221767 0.6887733011 0 2.1863715128 -1.3205428468 -0.0129981943 0 1.263235158 -0.1211320903 -0.3752361451 0 1.9065598516 -2.5268768324 -0.9206545067 0 1.5869061137 1.1040427926 0.5201646199 0 -0.2137217709 -0.4969021098 -0.1891846759 0 -0.6875698484 -0.8742979454 1.0736604011 0 -1.118861581 -0.4411729832 -1.2491420846 0 -2.0261817612 -1.1952843786 1.2762111688 0 -2.4656935428 -0.7570341049 -1.0666470294 0 -0.4162527775 2.541800176 1.0705108065 0 -2.9019124208 -1.1311485817 0.1970117916 0 -0.5630760616 3.5358783629 -0.7749100248 0 4.0000611848 -0.5667354985 -1.008712315 0 3.7785486164 -0.30658777 2.0735209415 0 5.1290966715 0.3384028349 1.0289149297 0 5.6055240912 -2.026640803 0.2243368062 0 4.2451549354 -2.6435521059 1.2739160106 0 1.942523067 -1.6015176706 1.0166713217 0 2.156159964 -2.3020299728 -1.9605210746 0 0.8576806635 -2.8301132181 -0.8806408504 0 2.5170667062 -3.3755637239 -0.6033107156 0 2.5805360433 1.4789554926 0.2858777704 0 1.5469196282 0.8392556933 1.5745311355 0 1.186761003 1.1079759667 -1.9116832962 0 -0.0132799543 -0.9149265492 1.9207916919 0 -0.780107213 -0.151155615 -2.2347217315 0 -2.3801924564 -1.4843331047 2.2575740681 0 -3.157984425 -0.7098370036 -1.8977838743 0 -0.5659472967 2.1620583857 2.0682611831 0 -0.917176965 4.1752976959 -1.5684009779