Gaussian 16 GINC-CIBELES09 PAULAPLA Optimization fenbuconazole CONF12 gas EM64L-G16RevC.01 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 88 88 638 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C19H17ClN4)] C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 319.6830999999998 0 1 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512722/Gau-18372.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512722/" chk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF12/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization fenbuconazole CONF12 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7282 1.3382 1.434 1.3424 1.311 1.3067 1.3492 1.1499 1.5459 1.5631 1.5206 1.4684 1.5314 1.0934 1.0905 1.0899 1.0901 1.3932 1.3911 1.5021 1.0931 1.0911 1.3913 1.3902 1.3858 1.0829 1.3873 1.0827 1.3832 1.0839 1.3858 1.0831 1.3866 1.0816 1.3858 1.0819 1.0793 1.0818 1.3863 1.081 1.3839 1.0812 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.9427 109.4859 128.502 102.6893 102.6768 110.2943 113.8283 109.0077 109.3094 103.0764 110.7894 115.9136 107.4499 108.8529 109.6401 109.0685 105.3964 114.2024 107.633 108.5611 108.7969 109.6254 107.8254 119.7426 121.5785 118.5945 114.1606 107.1265 109.8865 109.948 109.397 105.988 120.8458 120.8375 118.2825 120.7299 120.5439 118.7261 120.6789 120.2255 119.0865 121.2889 119.7826 118.9241 121.2277 119.6911 119.0787 120.2558 119.4948 120.2488 120.3044 119.476 120.219 110.2795 123.0706 126.6494 119.4359 120.2534 120.3106 119.2387 120.5895 120.1713 119.2553 120.4372 120.3074 114.8658 121.7944 123.3369 119.6269 119.6787 120.6927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 5 5 12 12 6 6 11 11 -1 -2 185.4112 estimate D2E/DX2|estimate D2E/DX2 182.6977 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 177.6035 0.392 -80.9175 158.1822 41.7228 95.7228 -25.1775 -141.6368 -0.5527 179.2182 -177.5289 2.2419 -0.1194 179.2826 0.442 -179.3187 -0.1998 -179.5915 -171.9915 65.0224 -48.6442 -48.7118 -171.6979 74.6355 75.5185 -47.4676 -161.1342 72.6719 -167.0761 -49.3867 -53.2004 67.0516 -175.2591 -171.0717 -50.8196 66.8697 -42.3196 141.069 81.4949 -95.1165 -165.5845 17.8041 -53.7949 -175.7668 69.5274 68.0336 -53.9383 -168.6441 -177.0294 60.9987 -53.7071 -176.9519 2.9494 -0.2396 179.6617 176.9107 -4.199 0.2616 179.1518 -73.8296 104.0063 46.5793 -135.5848 162.5837 -19.5804 176.666 -2.5594 -1.224 179.5507 -176.7063 2.7131 1.1839 -179.3968 0.0761 179.7955 -179.8269 -0.1076 -0.1206 179.623 -179.0234 0.7202 0.3461 -179.4036 179.578 -0.1717 -0.2679 179.6535 -179.6907 0.2307 0.0696 -179.9438 -179.6476 0.339 -0.0476 179.9658 -179.7893 0.2241 -179.8639 0.6084 -0.1131 -179.6408 179.8258 -0.6467 -0.0957 179.4318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 638 A 1017 662 2125.8549173290 41 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= 638 RedAO= T EigKep= 1.05D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 8.76D-07 NBFU= 635 Berny optimization. local minimum Step number 17 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00330 0.00462 0.00544 0.00751 0.00894 0.01024 0.01632 0.01731 0.01854 0.02169 0.02201 0.02233 0.02246 0.02248 0.02256 0.02265 0.02269 0.02271 0.02272 0.02276 0.02281 0.02285 0.02288 0.02290 0.02296 0.02598 0.02601 0.02988 0.03306 0.03953 0.04324 0.04703 0.04850 0.05266 0.05406 0.06260 0.07164 0.07556 0.08245 0.08846 0.09308 0.09639 0.09880 0.12812 0.13045 0.13094 0.15762 0.15865 0.15982 0.15991 0.15997 0.16000 0.16000 0.16004 0.16015 0.16021 0.16066 0.18542 0.20523 0.21771 0.21998 0.22008 0.22034 0.23130 0.23266 0.23736 0.23928 0.24958 0.24996 0.25197 0.25619 0.26973 0.27770 0.28479 0.29589 0.30240 0.32152 0.33111 0.34408 0.34459 0.34675 0.34809 0.34819 0.34862 0.35167 0.35540 0.35596 0.35658 0.35768 0.35782 0.35807 0.35810 0.35847 0.35872 0.36089 0.36337 0.37718 0.41141 0.43125 0.43284 0.43384 0.43515 0.44185 0.47085 0.47165 0.47474 0.47731 0.47895 0.48053 0.48192 0.48628 0.49554 0.52298 0.55513 0.59659 0.67451 1.34170 -2.57075997e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32610 2.57146 2.73562 2.55773 2.50015 2.49210 2.57382 2.17866 2.95030 2.98407 2.89786 2.78372 2.91301 2.06765 2.06086 2.06016 2.06108 2.64616 2.64092 2.85608 2.06916 2.06319 2.64273 2.64003 2.63060 2.04670 2.63489 2.04755 2.62744 2.05108 2.63234 2.04897 2.63411 2.04809 2.63183 2.04854 2.03907 2.04831 2.63038 2.04531 2.62610 2.04559 2.03953 2.12888 1.90754 2.24524 1.78940 1.79384 1.91317 1.98133 1.90601 1.91975 1.79943 1.93541 2.02892 1.87217 1.88419 1.91474 1.90430 1.85124 1.99791 1.87283 1.89008 1.89837 1.90700 1.89522 2.08748 2.12385 2.07129 2.00123 1.86650 1.90980 1.91352 1.90935 1.85777 2.10651 2.11078 2.06537 2.10651 2.09858 2.07808 2.10552 2.09363 2.08389 2.11721 2.08875 2.07717 2.11588 2.08781 2.07935 2.09853 2.08586 2.09878 2.09933 2.08567 2.09818 1.92749 2.14316 2.21252 2.08519 2.09840 2.09960 2.07702 2.11077 2.09538 2.07772 2.10903 2.09642 2.00646 2.12348 2.15319 2.08438 2.08575 2.11305 3.22283 3.18199 3.09340 0.00644 -1.37061 2.80419 0.76142 1.70495 -0.40344 -2.44621 -0.00903 3.12641 -3.09128 0.04416 -0.00202 3.12919 0.00721 -3.12792 -0.00319 -3.13420 -2.98587 1.14775 -0.84049 -0.83149 -2.98106 1.31388 1.33787 -0.81170 -2.79994 1.26275 -2.92622 -0.86003 -0.92744 1.16677 -3.05022 -2.99236 -0.89816 1.16804 -0.78419 2.39380 1.36658 -1.73862 -2.93754 0.24045 -1.00670 -3.13190 1.14575 1.12054 -1.00465 -3.01019 -3.14154 1.01644 -0.98909 -3.10860 0.02660 -0.00231 3.13289 3.10913 -0.05116 0.00361 3.12650 -1.26692 1.83917 0.83244 -2.34466 2.86357 -0.31353 3.09211 -0.03711 -0.01489 3.13908 -3.09323 0.03002 0.01367 3.13693 -0.00095 3.13599 -3.13622 0.00071 -0.00166 3.13495 -3.12466 0.01195 0.00397 -3.13159 3.13327 -0.00229 -0.00159 3.13462 -3.12493 0.01128 0.00293 -3.13883 -3.13397 0.00746 -0.00164 3.14012 -3.13822 0.00354 -3.13696 0.00865 -0.00135 -3.13892 3.13579 -0.00982 -0.00045 3.13712 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 3.32612 2.57146 2.73563 2.55773 2.50015 2.49210 2.57383 2.17866 2.95030 2.98408 2.89788 2.78371 2.91302 2.06765 2.06086 2.06016 2.06108 2.64616 2.64092 2.85608 2.06915 2.06319 2.64274 2.64003 2.63060 2.04670 2.63489 2.04755 2.62744 2.05108 2.63234 2.04897 2.63410 2.04809 2.63183 2.04854 2.03907 2.04831 2.63038 2.04531 2.62610 2.04559 2.03953 2.12887 1.90755 2.24524 1.78939 1.79384 1.91315 1.98135 1.90600 1.91975 1.79942 1.93543 2.02894 1.87216 1.88419 1.91473 1.90430 1.85124 1.99791 1.87283 1.89007 1.89838 1.90699 1.89523 2.08748 2.12385 2.07129 2.00122 1.86649 1.90981 1.91353 1.90935 1.85778 2.10651 2.11078 2.06537 2.10651 2.09858 2.07808 2.10551 2.09363 2.08389 2.11721 2.08874 2.07717 2.11588 2.08781 2.07935 2.09853 2.08586 2.09878 2.09933 2.08568 2.09817 1.92749 2.14316 2.21252 2.08519 2.09840 2.09960 2.07702 2.11078 2.09538 2.07772 2.10904 2.09642 2.00647 2.12348 2.15319 2.08438 2.08575 2.11305 3.22286 3.18196 3.09342 0.00648 -1.37063 2.80415 0.76137 1.70491 -0.40350 -2.44627 -0.00900 3.12639 -3.09123 0.04415 -0.00213 3.12921 0.00712 -3.12795 -0.00306 -3.13420 -2.98584 1.14780 -0.84044 -0.83148 -2.98103 1.31392 1.33791 -0.81164 -2.79987 1.26271 -2.92626 -0.86005 -0.92748 1.16674 -3.05024 -2.99242 -0.89820 1.16801 -0.78415 2.39385 1.36659 -1.73859 -2.93752 0.24048 -1.00667 -3.13186 1.14579 1.12055 -1.00464 -3.01017 -3.14154 1.01646 -0.98908 -3.10859 0.02660 -0.00232 3.13287 3.10912 -0.05116 0.00361 3.12652 -1.26691 1.83918 0.83242 -2.34468 2.86357 -0.31353 3.09210 -0.03713 -0.01490 3.13906 -3.09323 0.03003 0.01368 3.13694 -0.00094 3.13599 -3.13621 0.00073 -0.00166 3.13496 -3.12467 0.01195 0.00397 -3.13160 3.13328 -0.00229 -0.00159 3.13462 -3.12494 0.01128 0.00293 -3.13883 -3.13397 0.00746 -0.00164 3.14012 -3.13823 0.00353 -3.13696 0.00865 -0.00134 -3.13891 3.13580 -0.00982 -0.00046 3.13711 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000268 0.000073 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.295840e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7601 1.3608 1.4476 1.3535 1.323 1.3188 1.362 1.1529 1.5612 1.5791 1.5335 1.4731 1.5415 1.0942 1.0906 1.0902 1.0907 1.4003 1.3975 1.5114 1.095 1.0918 1.3985 1.397 1.3921 1.0831 1.3943 1.0835 1.3904 1.0854 1.393 1.0843 1.3939 1.0838 1.3927 1.084 1.079 1.0839 1.3919 1.0823 1.3897 1.0825 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.9756 109.2941 128.6427 102.5251 102.7797 109.6164 113.5221 109.2061 109.9936 103.0995 110.891 116.2484 107.2675 107.9561 109.7067 109.1084 106.0683 114.472 107.3051 108.2936 108.7687 109.2631 108.5879 119.6039 121.6878 118.6763 114.6618 106.9425 109.4234 109.6368 109.3976 106.4425 120.6943 120.9387 118.3368 120.6943 120.2398 119.065 120.6371 119.9564 119.3979 121.307 119.6763 119.013 121.2309 119.6228 119.1381 120.237 119.5112 120.2512 120.2825 119.5002 120.2167 110.4372 122.7938 126.7678 119.4724 120.2292 120.2984 119.0045 120.9382 120.0563 119.0449 120.8386 120.1159 114.9616 121.6666 123.3689 119.4263 119.5046 121.0687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 11 -1 184.6545 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 177.2386 0.369 -78.5299 160.6683 43.6262 97.6864 -23.1154 -140.1575 -0.5174 179.1299 -177.1173 2.53 -0.1159 179.2894 0.4132 -179.2167 -0.1826 -179.5765 -171.0775 65.7612 -48.1564 -47.6411 -170.8024 75.28 76.6542 -46.5071 -160.4247 72.3504 -167.6603 -49.2759 -53.1383 66.8509 -174.7647 -171.4498 -51.4606 66.9238 -44.9306 137.1548 78.2992 -99.6154 -168.3087 13.7767 -57.6797 -179.4445 65.6469 64.2024 -57.5625 -172.471 -179.9973 58.2379 -56.6707 -178.1097 1.5239 -0.1323 179.5013 178.1401 -2.9312 0.2067 179.1355 -72.589 105.3767 47.695 -134.3393 164.0706 -17.9638 177.1646 -2.1264 -0.853 179.856 -177.2292 1.7201 0.7834 179.7327 -0.0543 179.6788 -179.6922 0.0409 -0.0953 179.6196 -179.03 0.6849 0.2273 -179.4271 179.5229 -0.1315 -0.0909 179.6007 -179.0452 0.6464 0.1679 -179.8415 -179.5632 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0534393788 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 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2.569962 4.655085 3.566910 1.511371 0.000000 5.713503 3.721110 4.554218 5.766602 1.152897 1.473081 2.473972 2.391219 2.476404 3.224647 3.059285 0.000000 8.055887 3.044453 3.537188 3.742774 4.850953 2.536520 3.029303 3.255392 1.400288 3.336124 4.219474 3.771377 0.000000 6.640854 4.054857 5.070607 5.260095 3.497491 2.560484 3.783595 3.476747 1.397513 4.033234 4.071727 2.815900 2.406646 0.000000 4.018329 6.265492 6.473834 8.179254 3.583193 3.935490 3.260123 5.242853 4.689077 2.529385 1.398474 3.464646 5.472670 5.150545 0.000000 4.020160 6.058602 6.518610 7.656025 3.736708 3.636164 3.541427 5.204681 3.532602 2.531214 1.397043 3.397721 4.234913 3.575780 2.400447 0.000000 8.655528 4.150498 4.658665 4.279583 5.884137 3.824744 4.373858 4.490404 2.426657 4.424676 5.158973 4.896315 1.392054 2.781636 6.498971 4.862516 0.000000 7.356386 4.941239 5.909325 5.655901 4.830697 3.841897 4.927386 4.655129 2.425524 4.971684 5.038895 4.205996 2.780154 1.394322 6.230506 4.300026 2.406837 0.000000 10.153422 1.353493 2.213754 1.318765 5.596496 3.503473 4.315699 2.524810 3.389711 5.510049 6.482565 4.639757 3.194819 4.218581 7.370903 6.818529 3.903611 4.779297 0.000000 8.340786 4.986740 5.742934 5.230942 5.881402 4.341696 5.171702 5.076455 2.808783 5.140481 5.518866 5.076379 2.415591 2.417062 6.836218 4.894454 1.393910 1.392703 4.648994 0.000000 2.728144 7.350002 7.700301 9.315026 3.835029 4.903792 4.516386 6.198155 5.555215 3.814501 2.430970 4.092318 6.481920 5.711839 1.390382 2.784430 7.395990 6.731518 8.405287 7.510652 0.000000 2.727339 7.175376 7.740824 8.857574 3.981412 4.667051 4.727331 6.167951 4.613909 3.817375 2.431070 4.037134 5.469685 4.333280 2.783407 1.392973 5.997287 4.981960 7.923485 5.783568 2.421815 0.000000 10.989750 2.093539 1.323023 1.362009 6.707575 4.306969 4.376908 3.488992 4.462577 5.510340 6.806493 5.652087 3.865861 5.642390 7.636799 7.434946 4.675681 6.226561 2.094957 5.817407 8.871411 8.699279 0.000000 1.760097 7.740373 8.250502 9.605488 4.013296 5.199287 5.109835 6.595987 5.507282 4.302628 2.792077 4.331779 6.464719 5.345607 2.397384 2.398164 7.165260 6.174199 8.638179 7.039128 1.391939 1.389675 9.333598 0.000000 6.747815 3.603912 3.597902 5.575310 3.354251 2.156091 1.094154 2.804620 3.494179 2.170453 2.858894 2.577957 4.081311 4.575481 3.054651 4.027551 5.442127 5.823148 4.888927 6.190344 4.282252 5.030718 4.863013 5.118250 0.000000 7.865942 2.745965 2.430757 4.276534 4.441768 2.162533 1.090558 2.668903 2.934170 2.160130 3.489364 3.377131 2.915291 4.290791 4.221982 4.427720 4.250526 5.290522 3.865447 5.280006 5.533783 5.695900 3.493833 6.145000 1.745573 0.000000 8.180382 2.055004 3.300874 3.909591 3.204197 2.188575 3.495167 1.090189 2.827655 4.799504 5.249267 2.530415 3.709755 3.340515 5.814222 5.591226 4.753358 4.473021 2.650711 5.077905 6.593287 6.398001 4.125841 6.844197 3.711586 3.717930 0.000000 8.190469 2.067944 2.641451 4.208343 3.394871 2.195339 2.704392 1.090675 3.487035 4.217009 4.856618 2.669481 4.188235 4.422305 5.176599 5.621745 5.488937 5.671434 3.288652 6.125706 6.139337 6.524590 3.836433 6.738174 2.507923 2.816212 1.770910 0.000000 6.533620 5.110088 4.844959 6.582504 4.917655 3.535370 2.135149 4.697206 4.081109 1.094951 2.143693 4.133789 4.157987 5.113337 2.750433 3.312724 5.221624 6.010526 6.162072 6.061609 4.099722 4.501099 5.810348 4.799818 2.443674 2.437277 5.613829 4.754907 0.000000 6.517781 4.579826 4.608491 5.831373 4.672137 2.926787 2.165082 4.282935 2.802142 1.091795 2.138300 3.744089 2.705711 3.735083 3.403718 2.620749 3.585174 4.413781 5.349843 4.355940 4.561735 4.008018 5.371408 4.785964 3.064817 2.463899 5.046716 4.738536 1.751483 0.000000 8.575528 2.754655 2.828024 3.338119 5.288286 2.732530 2.753843 3.248370 2.159033 3.182486 4.379245 4.146640 1.083066 3.393899 5.556795 4.693528 2.139093 3.863094 3.075541 3.389943 6.719252 6.020700 3.135276 6.900849 3.776833 2.273425 3.949158 4.018058 3.775303 2.614647 0.000000 6.012966 4.524576 5.623592 5.972407 2.783363 2.768977 4.085765 3.641043 2.153899 4.378884 4.102584 2.433547 3.392879 1.083515 4.957818 3.560389 3.865018 2.145070 4.809538 3.393630 5.307136 4.021097 6.331440 4.879162 4.672108 4.777125 3.319981 4.447478 5.469291 4.307663 4.297147 0.000000 4.867021 6.225129 6.258423 8.166982 3.980692 4.155653 3.209741 5.254297 5.149175 2.731032 2.153321 3.812391 5.852024 5.813145 1.085383 3.387480 6.998705 6.966895 7.437416 7.496849 2.138940 3.868752 7.473756 3.377995 2.707044 4.048221 5.937279 4.987123 2.620776 3.755720 5.751229 5.663840 0.000000 4.868908 5.843152 6.337429 7.200047 4.219192 3.630552 3.701053 5.180636 3.080813 2.733204 2.150539 3.697030 3.571145 3.033188 3.386308 1.084266 3.967598 3.490011 6.422673 3.934313 3.868631 2.141690 7.097607 3.378000 4.428504 4.421089 5.535258 5.779374 3.600655 2.382830 4.152833 3.280843 4.288460 0.000000 9.547672 4.650081 4.920770 4.330949 6.891320 4.680368 5.012736 5.235533 3.403563 5.001740 5.890347 5.862144 2.144482 3.865384 7.246693 5.663783 1.083802 3.392368 4.282598 2.154018 8.214504 6.847495 4.695349 8.026195 6.091106 4.694684 5.581822 6.190787 5.642613 4.073355 2.452086 4.948799 7.683224 4.743980 0.000000 7.344887 5.873180 6.916071 6.574181 5.229694 4.705714 5.856230 5.489271 3.402383 5.842943 5.696529 4.811776 3.864154 2.146600 6.807970 4.776862 3.392564 1.084043 5.654002 2.152765 7.116854 5.188776 7.229324 6.383544 6.688971 6.303447 5.156487 6.480241 6.898467 5.326267 4.947125 2.460026 7.627130 4.011494 4.293587 0.000000 10.090023 2.139688 3.240711 2.146384 5.515864 3.753223 4.860569 2.851039 3.415241 5.986545 6.772980 4.672191 3.422260 3.889808 7.683027 6.921080 3.907807 4.324588 1.079028 4.337847 8.590436 7.912534 3.153074 8.679051 5.453693 4.604264 2.562740 3.729191 6.765346 5.789984 3.627252 4.404862 7.868037 6.477329 4.409063 5.062713 0.000000 9.030599 5.939695 6.659748 5.910789 6.887037 5.425565 6.220722 6.118188 3.892699 6.098801 6.442672 6.129148 3.398386 3.400425 7.777406 5.708769 2.153880 2.153524 5.454458 1.083917 8.394751 6.507402 6.591335 7.820993 7.253385 6.287352 6.072801 7.179020 6.978610 5.241648 4.283226 4.288467 8.477295 4.690018 2.485640 2.485112 5.080424 0.000000 2.861571 8.062289 8.372415 10.098407 4.379416 5.698483 5.262083 6.859285 6.497049 4.684755 3.414004 4.792380 7.456413 6.672106 2.156833 3.866729 8.425280 7.740177 9.180516 8.556395 1.082329 3.399032 9.596226 2.148961 4.837648 6.257870 7.240947 6.655554 4.829342 5.518848 7.640521 6.193064 2.473330 4.950903 9.244657 8.100510 9.385417 9.453890 0.000000 2.862274 7.778490 8.437713 9.340702 4.606021 5.334795 5.579920 6.810945 5.026029 4.687924 3.413532 4.709338 5.845472 4.472245 3.865863 2.158253 6.148742 4.860701 8.387355 5.705622 3.399934 1.082478 9.312309 2.147676 5.978284 6.509520 6.924188 7.275694 5.424198 4.695146 6.527487 4.137715 4.951188 2.475906 6.999517 4.859442 8.263007 6.290600 4.288061 0.000000 11.770914 3.133949 2.101059 2.153360 7.646750 5.207447 5.036338 4.477106 5.368308 6.055209 7.446293 6.578634 4.624619 6.592053 8.257907 8.145709 5.343585 7.116121 3.136154 6.576511 9.550569 9.455428 1.079273 10.076807 5.481303 4.038290 5.174300 4.707182 6.188512 5.888724 3.760519 7.323962 8.015189 7.804870 5.177371 8.139878 4.165310 7.283410 10.255590 10.097389 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4704141 0.1294633 0.1168497 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= 654 652 652 653 654 MxSgAt= 41 MxSgA2= 41. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2091.4058719644 41 41 41 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 -0.0511525572 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2103.7269149195 41 41 41 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 -0.0530175687 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2111.5000961359 41 41 41 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 -0.0534205641 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.4679946765 41 41 41 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 -0.0522931692 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2105.3003551889 41 41 41 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 -0.0526811862 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2099.6925902348 41 41 41 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 -0.0521997849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.3190397652 41 41 41 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 -0.0523515311 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2102.8193132160 41 41 41 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 -0.0524128303 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.8923836267 41 41 41 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 -0.0523451172 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2100.9319923047 41 41 41 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 -0.0522594487 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.3205153170 41 41 41 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 -0.0522912982 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.3047973857 41 41 41 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 -0.0522929355 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.3237907148 41 41 41 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 -0.0522960576 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.6466723699 41 41 41 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 -0.0523182276 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.6553773259 41 41 41 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 -0.0523204220 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.6227774884 41 41 41 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 -0.0523182404 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= 638 RedAO= T EigKep= 1.13D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.24D-07 NBFU= 635 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= 655 653 653 655 655 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.18851950670 -1413.39017310738 -0.201653600681 -1413.66421059426 -0.274037486874 -1413.22306489092 0.441145703333 -1413.70540506426 -0.482340173331 -1413.74888559358 -0.043480529326 -1413.74954498835 -0.000659394765 -1413.74956653155 -0.000021543205 -1413.74956964458 -0.000003113029 -1413.74957026351 -0.000000618925 -1413.74957029403 -0.000000030528 -1413.74957029789 -0.000000003856 -1413.74957029814 -0.000000000246 -1413.74957029842 -0.000000000287 -1413.74957029848 -0.000000000053 -1413.74957029853 -0.000000000054 -1413.74957030 16 1.409157953794e+03 -7.560043236359e+03 2.611334234316e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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. 8.01509212e-01 3.37767705e-01 -6.34178666e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010945344 -0.007806529 -0.005338200 0.005546462 -0.007964825 -0.006220523 0.001364835 -0.005190936 0.018408430 -0.008272130 0.011660028 -0.005528138 0.003002468 -0.005899612 -0.002419016 0.002292725 -0.002307302 -0.000963057 -0.004016083 -0.000192863 0.005587604 -0.000738308 -0.008391545 -0.002292714 0.000247138 0.000695596 -0.000221941 0.000914851 0.003795474 0.003276678 -0.000074177 0.002016189 0.001966998 -0.001588471 0.001556095 0.000566371 -0.002116042 0.001729147 0.004954802 0.001682758 -0.004500597 -0.002383665 -0.002207393 -0.002028967 0.004167723 -0.000189492 0.004879991 -0.001856387 -0.001401129 0.004549649 0.001817785 0.002438534 -0.000846774 -0.004490500 0.003407077 -0.001961546 -0.016351815 0.001085049 0.004334210 -0.002973682 0.000467864 -0.004509218 0.003094847 0.002207631 0.003210400 -0.004032565 -0.009883718 0.010379838 0.010322214 -0.004731310 0.003193526 0.002269421 0.000222984 -0.000923832 -0.000080864 -0.000724808 0.000237803 -0.000879138 0.000128113 0.000332970 -0.000657070 -0.000226213 -0.000063210 0.000959280 0.000145675 -0.000245608 0.001361375 -0.000273819 0.000375710 -0.000769428 -0.000544568 -0.000637522 -0.000051384 -0.000048990 -0.000914181 0.000309500 -0.000859093 -0.000290125 0.000775088 -0.000459286 0.000515988 -0.000507013 -0.000482751 0.001428456 0.000447650 0.000788798 -0.000158203 -0.001353009 0.000375813 -0.000382532 0.000172147 0.000348131 0.001260882 -0.000859518 0.000562813 -0.001058850 0.000066647 0.000925112 -0.000101313 -0.000839269 -0.000262393 0.000224138 0.000544335 0.018408430 0.004113208 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1413.75258135208 -1413.75258382148 -0.000002469399 -1413.75258382293 -0.000000001450 -1413.75258384934 -0.000000026413 -1413.75258385029 -0.000000000946 -1413.75258385066 -0.000000000371 -1413.75258385061 0.000000000051 -1413.75258385071 -0.000000000103 -1413.75258385053 0.000000000181 -1413.75258385 9 1.408529677052e+03 -7.511086808927e+03 2.587234088776e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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) PT95738.100S Tue Jul 13 08:56:23 2021 9.11914726e-01 3.37803400e-01 -6.28091529e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1413.7525839 5.828E-9 2.707E-6 -11.5890746,0.2400898,11.3489847,10.4286075,-2.0772424,-3.8295218 C01 [X(C19H17Cl1N4)] -0.5407726 1.0179016 0.1078879 0.000002064 -0.000002646 -0.000001371 -0.000006951 0.000004848 0.000004893 0.000009441 -0.000000254 0.000006566 0.000008121 0.000008256 -0.000001225 -0.000000502 -0.000001008 -0.000002455 0.000004133 -0.000005710 -0.000003224 -0.000005246 -0.000001275 0.000001107 -0.000000215 -0.000001775 -0.000001950 -0.000001494 0.000005567 0.000000812 0.000004314 0.000003475 0.000003703 -0.000000054 0.000000439 -0.000001806 -0.000002814 0.000000874 0.000004318 0.000000517 -0.000000822 0.000000322 0.000001642 -0.000000404 -0.000001725 -0.000000413 -0.000002675 0.000000243 -0.000000260 -0.000000132 0.000001516 0.000000757 0.000001191 -0.000000995 0.000001004 -0.000000637 0.000000111 -0.000005274 -0.000000033 -0.000002062 -0.000000364 0.000001371 0.000001522 -0.000001420 -0.000002162 0.000000332 0.000001465 -0.000002176 -0.000000433 -0.000006826 -0.000009757 -0.000007115 -0.000002765 0.000003415 -0.000000935 0.000001153 0.000000098 -0.000001549 -0.000001053 -0.000000533 -0.000000391 -0.000000953 0.000000830 -0.000000268 0.000000067 0.000001933 0.000000291 -0.000001112 -0.000001239 -0.000000950 0.000000169 -0.000000979 0.000001022 0.000000205 0.000000007 -0.000000287 -0.000000467 0.000000463 -0.000000095 -0.000000481 0.000000323 0.000000521 0.000000560 -0.000000018 0.000000887 0.000000854 0.000000471 0.000000662 0.000000030 0.000001004 -0.000000145 -0.000000123 0.000000831 -0.000000141 0.000000838 0.000000575 0.000000601 0.000000151 -0.000000900 -0.000000749 0.000000143 -0.000000936 0.000000296 0.000001163 0.000000101 0.000000146 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES09 PAULAPLA Optimization fenbuconazole CONF12 gas EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization fenbuconazole CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF12/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7601 1.3608 1.4476 1.3535 1.323 1.3188 1.362 1.1529 1.5612 1.5791 1.5335 1.4731 1.5415 1.0942 1.0906 1.0902 1.0907 1.4003 1.3975 1.5114 1.095 1.0918 1.3985 1.397 1.3921 1.0831 1.3943 1.0835 1.3904 1.0854 1.393 1.0843 1.3939 1.0838 1.3927 1.084 1.079 1.0839 1.3919 1.0823 1.3897 1.0825 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.9756 109.2941 128.6427 102.5251 102.7797 109.6164 113.5221 109.2061 109.9936 103.0995 110.891 116.2484 107.2675 107.9561 109.7067 109.1084 106.0683 114.472 107.3051 108.2936 108.7687 109.2631 108.5879 119.6039 121.6878 118.6763 114.6618 106.9425 109.4234 109.6368 109.3976 106.4425 120.6943 120.9387 118.3368 120.6943 120.2398 119.065 120.6371 119.9564 119.3979 121.307 119.6763 119.013 121.2309 119.6228 119.1381 120.237 119.5112 120.2512 120.2825 119.5002 120.2167 110.4372 122.7938 126.7678 119.4724 120.2292 120.2984 119.0045 120.9382 120.0563 119.0449 120.8386 120.1159 114.9616 121.6666 123.3689 119.4263 119.5046 121.0687 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 5 5 12 12 6 6 11 11 -1 -2 184.6545 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.3143 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 177.2386 0.369 -78.5299 160.6683 43.6262 97.6864 -23.1154 -140.1575 -0.5174 179.1299 -177.1173 2.53 -0.1159 179.2894 0.4132 -179.2167 -0.1826 -179.5765 -171.0775 65.7612 -48.1564 -47.6411 -170.8024 75.28 76.6542 -46.5071 -160.4247 72.3504 -167.6603 -49.2759 -53.1383 66.8509 -174.7647 -171.4498 -51.4606 66.9238 -44.9306 137.1548 78.2992 -99.6154 -168.3087 13.7767 -57.6797 -179.4445 65.6469 64.2024 -57.5625 -172.471 -179.9973 58.2379 -56.6707 -178.1097 1.5239 -0.1323 179.5013 178.1401 -2.9312 0.2067 179.1355 -72.589 105.3767 47.695 -134.3393 164.0706 -17.9638 177.1646 -2.1264 -0.853 179.856 -177.2292 1.7201 0.7834 179.7327 -0.0543 179.6788 -179.6922 0.0409 -0.0953 179.6196 -179.03 0.6849 0.2273 -179.4271 179.5229 -0.1315 -0.0909 179.6007 -179.0452 0.6464 0.1679 -179.8415 -179.5632 0.4274 -0.0938 179.9156 -179.8066 0.2028 -179.7346 0.4956 -0.0771 -179.847 179.6678 -0.5626 -0.0261 179.7436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00317 0.00473 0.00565 0.00597 0.00770 0.00849 0.00905 0.01520 0.01633 0.01709 0.01732 0.01739 0.01803 0.02049 0.02218 0.02269 0.02318 0.02443 0.02501 0.02544 0.02562 0.02668 0.02814 0.02851 0.02870 0.02949 0.03705 0.03884 0.04146 0.04323 0.04411 0.04601 0.05359 0.05794 0.06065 0.06406 0.06989 0.07209 0.07602 0.08005 0.08174 0.08530 0.08579 0.10876 0.11065 0.11300 0.11539 0.11608 0.11640 0.11839 0.11955 0.12181 0.12287 0.12426 0.12656 0.13027 0.13301 0.15905 0.17402 0.17976 0.18563 0.18716 0.18966 0.19280 0.19460 0.19749 0.20382 0.20396 0.22273 0.23101 0.23412 0.24778 0.25332 0.25614 0.25899 0.26248 0.28426 0.29261 0.30135 0.30868 0.31822 0.32345 0.32772 0.33065 0.33828 0.33949 0.34225 0.34576 0.35211 0.35468 0.35585 0.35609 0.35705 0.35801 0.35979 0.36157 0.36161 0.36623 0.37012 0.37132 0.40411 0.41109 0.41219 0.41629 0.41872 0.42770 0.43269 0.46400 0.46452 0.46472 0.46508 0.46924 0.50527 0.50683 0.50890 0.60138 1.24587 Angle between quadratic step and forces= 64.78 degrees. 1 2 0.00009705 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32610 2.57146 2.73562 2.55773 2.50015 2.49210 2.57382 2.17866 2.95030 2.98407 2.89786 2.78372 2.91301 2.06765 2.06086 2.06016 2.06108 2.64616 2.64092 2.85608 2.06916 2.06319 2.64273 2.64003 2.63060 2.04670 2.63489 2.04755 2.62744 2.05108 2.63234 2.04897 2.63411 2.04809 2.63183 2.04854 2.03907 2.04831 2.63038 2.04531 2.62610 2.04559 2.03953 2.12888 1.90754 2.24524 1.78940 1.79384 1.91317 1.98133 1.90601 1.91975 1.79943 1.93541 2.02892 1.87217 1.88419 1.91474 1.90430 1.85124 1.99791 1.87283 1.89008 1.89837 1.90700 1.89522 2.08748 2.12385 2.07129 2.00123 1.86650 1.90980 1.91352 1.90935 1.85777 2.10651 2.11078 2.06537 2.10651 2.09858 2.07808 2.10552 2.09363 2.08389 2.11721 2.08875 2.07717 2.11588 2.08781 2.07935 2.09853 2.08586 2.09878 2.09933 2.08567 2.09818 1.92749 2.14316 2.21252 2.08519 2.09840 2.09960 2.07702 2.11077 2.09538 2.07772 2.10903 2.09642 2.00646 2.12348 2.15319 2.08438 2.08575 2.11305 3.22283 3.18199 3.09340 0.00644 -1.37061 2.80419 0.76142 1.70495 -0.40344 -2.44621 -0.00903 3.12641 -3.09128 0.04416 -0.00202 3.12919 0.00721 -3.12792 -0.00319 -3.13420 -2.98587 1.14775 -0.84049 -0.83149 -2.98106 1.31388 1.33787 -0.81170 -2.79994 1.26275 -2.92622 -0.86003 -0.92744 1.16677 -3.05022 -2.99236 -0.89816 1.16804 -0.78419 2.39380 1.36658 -1.73862 -2.93754 0.24045 -1.00670 -3.13190 1.14575 1.12054 -1.00465 -3.01019 -3.14154 1.01644 -0.98909 -3.10860 0.02660 -0.00231 3.13289 3.10913 -0.05116 0.00361 3.12650 -1.26692 1.83917 0.83244 -2.34466 2.86357 -0.31353 3.09211 -0.03711 -0.01489 3.13908 -3.09323 0.03002 0.01367 3.13693 -0.00095 3.13599 -3.13622 0.00071 -0.00166 3.13495 -3.12466 0.01195 0.00397 -3.13159 3.13327 -0.00229 -0.00159 3.13462 -3.12493 0.01128 0.00293 -3.13883 -3.13397 0.00746 -0.00164 3.14012 -3.13822 0.00354 -3.13696 0.00865 -0.00135 -3.13892 3.13579 -0.00982 -0.00045 3.13712 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 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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 0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00005 -0.00006 -0.00007 -0.00007 -0.00009 -0.00010 0.00002 -0.00001 0.00004 0.00001 -0.00007 0.00001 -0.00006 -0.00003 0.00008 -0.00000 0.00004 0.00007 0.00007 0.00003 0.00005 0.00005 0.00006 0.00008 0.00008 -0.00004 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00005 -0.00003 -0.00002 0.00004 0.00006 0.00001 0.00003 0.00002 0.00003 0.00005 0.00006 0.00005 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00003 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00004 -0.00002 -0.00003 0.00002 0.00003 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00005 -0.00006 -0.00007 -0.00007 -0.00009 -0.00010 0.00002 -0.00001 0.00004 0.00001 -0.00007 0.00001 -0.00006 -0.00003 0.00008 -0.00000 0.00004 0.00007 0.00007 0.00003 0.00005 0.00005 0.00006 0.00008 0.00008 -0.00004 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00005 -0.00003 -0.00002 0.00004 0.00006 0.00001 0.00003 0.00002 0.00003 0.00005 0.00006 0.00005 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00003 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00004 -0.00002 -0.00003 0.00002 0.00003 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 3.32612 2.57145 2.73563 2.55774 2.50016 2.49210 2.57382 2.17866 2.95031 2.98408 2.89788 2.78371 2.91303 2.06765 2.06086 2.06016 2.06107 2.64616 2.64092 2.85608 2.06915 2.06319 2.64274 2.64003 2.63061 2.04670 2.63488 2.04755 2.62744 2.05108 2.63234 2.04897 2.63410 2.04809 2.63183 2.04854 2.03907 2.04831 2.63039 2.04531 2.62610 2.04559 2.03953 2.12887 1.90755 2.24523 1.78939 1.79384 1.91314 1.98135 1.90601 1.91975 1.79942 1.93543 2.02894 1.87215 1.88419 1.91472 1.90431 1.85125 1.99791 1.87283 1.89006 1.89838 1.90699 1.89523 2.08749 2.12385 2.07129 2.00121 1.86648 1.90981 1.91353 1.90935 1.85778 2.10651 2.11078 2.06537 2.10651 2.09858 2.07808 2.10551 2.09363 2.08389 2.11720 2.08874 2.07718 2.11588 2.08781 2.07935 2.09853 2.08586 2.09878 2.09932 2.08568 2.09817 1.92749 2.14316 2.21252 2.08519 2.09840 2.09960 2.07702 2.11078 2.09537 2.07772 2.10904 2.09642 2.00647 2.12347 2.15319 2.08438 2.08575 2.11305 3.22286 3.18196 3.09341 0.00647 -1.37065 2.80413 0.76135 1.70488 -0.40353 -2.44631 -0.00901 3.12639 -3.09124 0.04417 -0.00209 3.12920 0.00716 -3.12795 -0.00310 -3.13420 -2.98583 1.14782 -0.84042 -0.83147 -2.98101 1.31394 1.33792 -0.81162 -2.79986 1.26271 -2.92625 -0.86004 -0.92747 1.16675 -3.05023 -2.99241 -0.89819 1.16802 -0.78415 2.39386 1.36659 -1.73859 -2.93752 0.24048 -1.00665 -3.13184 1.14581 1.12056 -1.00462 -3.01016 -3.14152 1.01648 -0.98906 -3.10859 0.02660 -0.00231 3.13287 3.10912 -0.05116 0.00361 3.12652 -1.26689 1.83920 0.83244 -2.34466 2.86359 -0.31351 3.09209 -0.03715 -0.01491 3.13905 -3.09321 0.03005 0.01369 3.13695 -0.00094 3.13599 -3.13621 0.00073 -0.00166 3.13497 -3.12467 0.01195 0.00397 -3.13160 3.13329 -0.00228 -0.00159 3.13462 -3.12494 0.01127 0.00293 -3.13883 -3.13397 0.00746 -0.00164 3.14012 -3.13823 0.00353 -3.13696 0.00866 -0.00133 -3.13890 3.13579 -0.00983 -0.00046 3.13711 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000396 0.000097 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.967567e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7601 1.3608 1.4476 1.3535 1.323 1.3188 1.362 1.1529 1.5612 1.5791 1.5335 1.4731 1.5415 1.0942 1.0906 1.0902 1.0907 1.4003 1.3975 1.5114 1.095 1.0918 1.3985 1.397 1.3921 1.0831 1.3943 1.0835 1.3904 1.0854 1.393 1.0843 1.3939 1.0838 1.3927 1.084 1.079 1.0839 1.3919 1.0823 1.3897 1.0825 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.9756 109.2941 128.6427 102.5251 102.7797 109.6164 113.5221 109.2061 109.9936 103.0995 110.891 116.2484 107.2675 107.9561 109.7067 109.1084 106.0683 114.472 107.3051 108.2936 108.7687 109.2631 108.5879 119.6039 121.6878 118.6763 114.6618 106.9425 109.4234 109.6368 109.3976 106.4425 120.6943 120.9387 118.3368 120.6943 120.2398 119.065 120.6371 119.9564 119.3979 121.307 119.6763 119.013 121.2309 119.6228 119.1381 120.237 119.5112 120.2512 120.2825 119.5002 120.2167 110.4372 122.7938 126.7678 119.4724 120.2292 120.2984 119.0045 120.9382 120.0563 119.0449 120.8386 120.1159 114.9616 121.6666 123.3689 119.4263 119.5046 121.0687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 11 -1 184.6545 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 177.2386 0.369 -78.5299 160.6683 43.6262 97.6864 -23.1154 -140.1575 -0.5174 179.1299 -177.1173 2.53 -0.1159 179.2894 0.4132 -179.2167 -0.1826 -179.5765 -171.0775 65.7612 -48.1564 -47.6411 -170.8024 75.28 76.6542 -46.5071 -160.4247 72.3504 -167.6603 -49.2759 -53.1383 66.8509 -174.7647 -171.4498 -51.4606 66.9238 -44.9306 137.1548 78.2992 -99.6154 -168.3087 13.7767 -57.6797 -179.4445 65.6469 64.2024 -57.5625 -172.471 -179.9973 58.2379 -56.6707 -178.1097 1.5239 -0.1323 179.5013 178.1401 -2.9312 0.2067 179.1355 -72.589 105.3767 47.695 -134.3393 164.0706 -17.9638 177.1646 -2.1264 -0.853 179.856 -177.2292 1.7201 0.7834 179.7327 -0.0543 179.6788 -179.6922 0.0409 -0.0953 179.6196 -179.03 0.6849 0.2273 -179.4271 179.5229 -0.1315 -0.0909 179.6007 -179.0452 0.6464 0.1679 -179.8415 -179.5632 0.4274 -0.0938 179.9156 -179.8066 0.2028 -179.7346 0.4956 -0.0771 -179.847 179.6678 -0.5626 -0.0261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 662 A 638 A 638 1017 662 88 88 2101.6227774884 41 41 41 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 -0.0523182404 0.000000 9.298300 0.000000 9.897338 1.360756 0.000000 11.190915 2.194907 2.264147 0.000000 5.133173 4.714746 5.587759 6.781848 0.000000 6.763050 2.546192 3.271698 4.492859 2.623340 0.000000 6.810927 3.166941 3.240994 4.979125 3.483877 1.561231 0.000000 8.075035 1.447630 2.456340 3.603310 3.306379 1.579100 2.566384 0.000000 7.028401 2.973449 3.803485 4.324492 3.499899 1.533484 2.588439 2.549714 0.000000 6.062473 4.522478 4.534258 6.088643 4.069050 2.634841 1.541497 3.984631 3.069185 0.000000 4.552156 5.512915 5.767975 7.248945 3.529413 3.159939 2.569962 4.655085 3.566910 1.511371 0.000000 5.713503 3.721110 4.554218 5.766602 1.152897 1.473081 2.473972 2.391219 2.476404 3.224647 3.059285 0.000000 8.055887 3.044453 3.537188 3.742774 4.850953 2.536520 3.029303 3.255392 1.400288 3.336124 4.219474 3.771377 0.000000 6.640854 4.054857 5.070607 5.260095 3.497491 2.560484 3.783595 3.476747 1.397513 4.033234 4.071727 2.815900 2.406646 0.000000 4.018329 6.265492 6.473834 8.179254 3.583193 3.935490 3.260123 5.242853 4.689077 2.529385 1.398474 3.464646 5.472670 5.150545 0.000000 4.020160 6.058602 6.518610 7.656025 3.736708 3.636164 3.541427 5.204681 3.532602 2.531214 1.397043 3.397721 4.234913 3.575780 2.400447 0.000000 8.655528 4.150498 4.658665 4.279583 5.884137 3.824744 4.373858 4.490404 2.426657 4.424676 5.158973 4.896315 1.392054 2.781636 6.498971 4.862516 0.000000 7.356386 4.941239 5.909325 5.655901 4.830697 3.841897 4.927386 4.655129 2.425524 4.971684 5.038895 4.205996 2.780154 1.394322 6.230506 4.300026 2.406837 0.000000 10.153422 1.353493 2.213754 1.318765 5.596496 3.503473 4.315699 2.524810 3.389711 5.510049 6.482565 4.639757 3.194819 4.218581 7.370903 6.818529 3.903611 4.779297 0.000000 8.340786 4.986740 5.742934 5.230942 5.881402 4.341696 5.171702 5.076455 2.808783 5.140481 5.518866 5.076379 2.415591 2.417062 6.836218 4.894454 1.393910 1.392703 4.648994 0.000000 2.728144 7.350002 7.700301 9.315026 3.835029 4.903792 4.516386 6.198155 5.555215 3.814501 2.430970 4.092318 6.481920 5.711839 1.390382 2.784430 7.395990 6.731518 8.405287 7.510652 0.000000 2.727339 7.175376 7.740824 8.857574 3.981412 4.667051 4.727331 6.167951 4.613909 3.817375 2.431070 4.037134 5.469685 4.333280 2.783407 1.392973 5.997287 4.981960 7.923485 5.783568 2.421815 0.000000 10.989750 2.093539 1.323023 1.362009 6.707575 4.306969 4.376908 3.488992 4.462577 5.510340 6.806493 5.652087 3.865861 5.642390 7.636799 7.434946 4.675681 6.226561 2.094957 5.817407 8.871411 8.699279 0.000000 1.760097 7.740373 8.250502 9.605488 4.013296 5.199287 5.109835 6.595987 5.507282 4.302628 2.792077 4.331779 6.464719 5.345607 2.397384 2.398164 7.165260 6.174199 8.638179 7.039128 1.391939 1.389675 9.333598 0.000000 6.747815 3.603912 3.597902 5.575310 3.354251 2.156091 1.094154 2.804620 3.494179 2.170453 2.858894 2.577957 4.081311 4.575481 3.054651 4.027551 5.442127 5.823148 4.888927 6.190344 4.282252 5.030718 4.863013 5.118250 0.000000 7.865942 2.745965 2.430757 4.276534 4.441768 2.162533 1.090558 2.668903 2.934170 2.160130 3.489364 3.377131 2.915291 4.290791 4.221982 4.427720 4.250526 5.290522 3.865447 5.280006 5.533783 5.695900 3.493833 6.145000 1.745573 0.000000 8.180382 2.055004 3.300874 3.909591 3.204197 2.188575 3.495167 1.090189 2.827655 4.799504 5.249267 2.530415 3.709755 3.340515 5.814222 5.591226 4.753358 4.473021 2.650711 5.077905 6.593287 6.398001 4.125841 6.844197 3.711586 3.717930 0.000000 8.190469 2.067944 2.641451 4.208343 3.394871 2.195339 2.704392 1.090675 3.487035 4.217009 4.856618 2.669481 4.188235 4.422305 5.176599 5.621745 5.488937 5.671434 3.288652 6.125706 6.139337 6.524590 3.836433 6.738174 2.507923 2.816212 1.770910 0.000000 6.533620 5.110088 4.844959 6.582504 4.917655 3.535370 2.135149 4.697206 4.081109 1.094951 2.143693 4.133789 4.157987 5.113337 2.750433 3.312724 5.221624 6.010526 6.162072 6.061609 4.099722 4.501099 5.810348 4.799818 2.443674 2.437277 5.613829 4.754907 0.000000 6.517781 4.579826 4.608491 5.831373 4.672137 2.926787 2.165082 4.282935 2.802142 1.091795 2.138300 3.744089 2.705711 3.735083 3.403718 2.620749 3.585174 4.413781 5.349843 4.355940 4.561735 4.008018 5.371408 4.785964 3.064817 2.463899 5.046716 4.738536 1.751483 0.000000 8.575528 2.754655 2.828024 3.338119 5.288286 2.732530 2.753843 3.248370 2.159033 3.182486 4.379245 4.146640 1.083066 3.393899 5.556795 4.693528 2.139093 3.863094 3.075541 3.389943 6.719252 6.020700 3.135276 6.900849 3.776833 2.273425 3.949158 4.018058 3.775303 2.614647 0.000000 6.012966 4.524576 5.623592 5.972407 2.783363 2.768977 4.085765 3.641043 2.153899 4.378884 4.102584 2.433547 3.392879 1.083515 4.957818 3.560389 3.865018 2.145070 4.809538 3.393630 5.307136 4.021097 6.331440 4.879162 4.672108 4.777125 3.319981 4.447478 5.469291 4.307663 4.297147 0.000000 4.867021 6.225129 6.258423 8.166982 3.980692 4.155653 3.209741 5.254297 5.149175 2.731032 2.153321 3.812391 5.852024 5.813145 1.085383 3.387480 6.998705 6.966895 7.437416 7.496849 2.138940 3.868752 7.473756 3.377995 2.707044 4.048221 5.937279 4.987123 2.620776 3.755720 5.751229 5.663840 0.000000 4.868908 5.843152 6.337429 7.200047 4.219192 3.630552 3.701053 5.180636 3.080813 2.733204 2.150539 3.697030 3.571145 3.033188 3.386308 1.084266 3.967598 3.490011 6.422673 3.934313 3.868631 2.141690 7.097607 3.378000 4.428504 4.421089 5.535258 5.779374 3.600655 2.382830 4.152833 3.280843 4.288460 0.000000 9.547672 4.650081 4.920770 4.330949 6.891320 4.680368 5.012736 5.235533 3.403563 5.001740 5.890347 5.862144 2.144482 3.865384 7.246693 5.663783 1.083802 3.392368 4.282598 2.154018 8.214504 6.847495 4.695349 8.026195 6.091106 4.694684 5.581822 6.190787 5.642613 4.073355 2.452086 4.948799 7.683224 4.743980 0.000000 7.344887 5.873180 6.916071 6.574181 5.229694 4.705714 5.856230 5.489271 3.402383 5.842943 5.696529 4.811776 3.864154 2.146600 6.807970 4.776862 3.392564 1.084043 5.654002 2.152765 7.116854 5.188776 7.229324 6.383544 6.688971 6.303447 5.156487 6.480241 6.898467 5.326267 4.947125 2.460026 7.627130 4.011494 4.293587 0.000000 10.090023 2.139688 3.240711 2.146384 5.515864 3.753223 4.860569 2.851039 3.415241 5.986545 6.772980 4.672191 3.422260 3.889808 7.683027 6.921080 3.907807 4.324588 1.079028 4.337847 8.590436 7.912534 3.153074 8.679051 5.453693 4.604264 2.562740 3.729191 6.765346 5.789984 3.627252 4.404862 7.868037 6.477329 4.409063 5.062713 0.000000 9.030599 5.939695 6.659748 5.910789 6.887037 5.425565 6.220722 6.118188 3.892699 6.098801 6.442672 6.129148 3.398386 3.400425 7.777406 5.708769 2.153880 2.153524 5.454458 1.083917 8.394751 6.507402 6.591335 7.820993 7.253385 6.287352 6.072801 7.179020 6.978610 5.241648 4.283226 4.288467 8.477295 4.690018 2.485640 2.485112 5.080424 0.000000 2.861571 8.062289 8.372415 10.098407 4.379416 5.698483 5.262083 6.859285 6.497049 4.684755 3.414004 4.792380 7.456413 6.672106 2.156833 3.866729 8.425280 7.740177 9.180516 8.556395 1.082329 3.399032 9.596226 2.148961 4.837648 6.257870 7.240947 6.655554 4.829342 5.518848 7.640521 6.193064 2.473330 4.950903 9.244657 8.100510 9.385417 9.453890 0.000000 2.862274 7.778490 8.437713 9.340702 4.606021 5.334795 5.579920 6.810945 5.026029 4.687924 3.413532 4.709338 5.845472 4.472245 3.865863 2.158253 6.148742 4.860701 8.387355 5.705622 3.399934 1.082478 9.312309 2.147676 5.978284 6.509520 6.924188 7.275694 5.424198 4.695146 6.527487 4.137715 4.951188 2.475906 6.999517 4.859442 8.263007 6.290600 4.288061 0.000000 11.770914 3.133949 2.101059 2.153360 7.646750 5.207447 5.036338 4.477106 5.368308 6.055209 7.446293 6.578634 4.624619 6.592053 8.257907 8.145709 5.343585 7.116121 3.136154 6.576511 9.550569 9.455428 1.079273 10.076807 5.481303 4.038290 5.174300 4.707182 6.188512 5.888724 3.760519 7.323962 8.015189 7.804870 5.177371 8.139878 4.165310 7.283410 10.255590 10.097389 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4704141 0.1294633 0.1168497 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= 638 RedAO= T EigKep= 1.13D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.24D-07 NBFU= 635 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= 653 649 650 650 653 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75258385074 -1413.75258385 1 1.408529678045e+03 -7.511086812475e+03 2.587234091331e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12674 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.83% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.81D-14 1.00D-09 XBig12= 2.81D+02 5.91D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.81D-14 1.00D-09 XBig12= 7.41D+01 1.69D+00. 123 vectors produced by pass 2 Test12= 4.81D-14 1.00D-09 XBig12= 1.39D+00 6.81D-02. 123 vectors produced by pass 3 Test12= 4.81D-14 1.00D-09 XBig12= 6.73D-03 4.98D-03. 123 vectors produced by pass 4 Test12= 4.81D-14 1.00D-09 XBig12= 1.82D-05 2.91D-04. 119 vectors produced by pass 5 Test12= 4.81D-14 1.00D-09 XBig12= 3.21D-08 1.07D-05. 43 vectors produced by pass 6 Test12= 4.81D-14 1.00D-09 XBig12= 4.16D-11 3.93D-07. 3 vectors produced by pass 7 Test12= 4.81D-14 1.00D-09 XBig12= 5.17D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 780 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.046 4.840 243.462 -42.145 6.717 191.938 413.498 11.718 410.721 -95.331 18.728 334.741 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67675.900S Tue Jul 13 10:06:55 2021 9.11916117e-01 3.37802916e-01 -6.28092513e-01 2.98045639e+02 4.83955636e+00 2.43461672e+02 -4.21451349e+01 6.71693545e+00 1.91937763e+02 -3.2602 -0.9773 -0.0016 0.0012 0.0018 2.6685 18.4517 30.8888 39.1935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4455 30.8883 39.1863 50.4120 60.7786 78.4882 87.2601 99.2026 118.7154 132.7625 142.8681 166.2048 202.8190 252.4812 275.9687 282.7744 290.8832 363.4849 376.9019 383.8850 401.8630 416.9442 420.0502 421.1563 431.6559 468.6699 519.4586 543.2020 603.9182 618.0896 635.5269 637.4812 647.7327 664.6384 690.9031 705.2345 721.0422 731.8381 774.4029 780.3104 790.1481 825.7032 834.7865 857.0783 861.2609 867.8732 895.8489 903.7341 942.0901 962.1499 963.4886 973.1417 978.8918 994.9144 999.9337 1013.6992 1018.5334 1025.2393 1031.6468 1036.6061 1049.8163 1068.5428 1090.5893 1102.5055 1128.5904 1142.5660 1163.5968 1179.7115 1194.7624 1207.6789 1214.0519 1226.2348 1227.9239 1232.5678 1258.5078 1297.0334 1307.9504 1320.7005 1329.4053 1338.5062 1357.0315 1367.9972 1377.3450 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0.0272581 262.2570126|-54.4802573|252.1851588|-28.7967099|-18.7260668|219.0029018 0.000002070 -0.000002647 -0.000001372 -0.000006951 0.000004832 0.000004872 0.000009445 -0.000000258 0.000006599 0.000008131 0.000008241 -0.000001214 -0.000000524 -0.000000969 -0.000002440 0.000004190 -0.000005678 -0.000003217 -0.000005263 -0.000001284 0.000001091 -0.000000206 -0.000001808 -0.000001976 -0.000001484 0.000005566 0.000000801 0.000004337 0.000003505 0.000003736 -0.000000042 0.000000360 -0.000001825 -0.000002812 0.000000874 0.000004303 0.000000517 -0.000000867 0.000000329 0.000001632 -0.000000416 -0.000001696 -0.000000459 -0.000002634 0.000000223 -0.000000296 -0.000000104 0.000001568 0.000000752 0.000001190 -0.000000985 0.000000996 -0.000000662 0.000000118 -0.000005300 -0.000000003 -0.000002064 -0.000000351 0.000001363 0.000001507 -0.000001440 -0.000002149 0.000000349 0.000001460 -0.000002152 -0.000000447 -0.000006844 -0.000009733 -0.000007137 -0.000002729 0.000003381 -0.000000945 0.000001155 0.000000113 -0.000001554 -0.000001048 -0.000000538 -0.000000395 -0.000000957 0.000000834 -0.000000261 0.000000063 0.000001937 0.000000288 -0.000001113 -0.000001239 -0.000000961 0.000000166 -0.000000995 0.000001028 0.000000207 0.000000010 -0.000000291 -0.000000470 0.000000478 -0.000000092 -0.000000468 0.000000327 0.000000507 0.000000567 -0.000000025 0.000000888 0.000000852 0.000000480 0.000000664 0.000000029 0.000001007 -0.000000144 -0.000000122 0.000000828 -0.000000136 0.000000839 0.000000581 0.000000598 0.000000156 -0.000000905 -0.000000749 0.000000149 -0.000000935 0.000000289 0.000001169 0.000000094 0.000000143 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF12/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction fenbuconazole CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.6227774884 41 41 41 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 -0.0523182404 0.000000 9.298300 0.000000 9.897338 1.360756 0.000000 11.190915 2.194907 2.264147 0.000000 5.133173 4.714746 5.587759 6.781848 0.000000 6.763050 2.546192 3.271698 4.492859 2.623340 0.000000 6.810927 3.166941 3.240994 4.979125 3.483877 1.561231 0.000000 8.075035 1.447630 2.456340 3.603310 3.306379 1.579100 2.566384 0.000000 7.028401 2.973449 3.803485 4.324492 3.499899 1.533484 2.588439 2.549714 0.000000 6.062473 4.522478 4.534258 6.088643 4.069050 2.634841 1.541497 3.984631 3.069185 0.000000 4.552156 5.512915 5.767975 7.248945 3.529413 3.159939 2.569962 4.655085 3.566910 1.511371 0.000000 5.713503 3.721110 4.554218 5.766602 1.152897 1.473081 2.473972 2.391219 2.476404 3.224647 3.059285 0.000000 8.055887 3.044453 3.537188 3.742774 4.850953 2.536520 3.029303 3.255392 1.400288 3.336124 4.219474 3.771377 0.000000 6.640854 4.054857 5.070607 5.260095 3.497491 2.560484 3.783595 3.476747 1.397513 4.033234 4.071727 2.815900 2.406646 0.000000 4.018329 6.265492 6.473834 8.179254 3.583193 3.935490 3.260123 5.242853 4.689077 2.529385 1.398474 3.464646 5.472670 5.150545 0.000000 4.020160 6.058602 6.518610 7.656025 3.736708 3.636164 3.541427 5.204681 3.532602 2.531214 1.397043 3.397721 4.234913 3.575780 2.400447 0.000000 8.655528 4.150498 4.658665 4.279583 5.884137 3.824744 4.373858 4.490404 2.426657 4.424676 5.158973 4.896315 1.392054 2.781636 6.498971 4.862516 0.000000 7.356386 4.941239 5.909325 5.655901 4.830697 3.841897 4.927386 4.655129 2.425524 4.971684 5.038895 4.205996 2.780154 1.394322 6.230506 4.300026 2.406837 0.000000 10.153422 1.353493 2.213754 1.318765 5.596496 3.503473 4.315699 2.524810 3.389711 5.510049 6.482565 4.639757 3.194819 4.218581 7.370903 6.818529 3.903611 4.779297 0.000000 8.340786 4.986740 5.742934 5.230942 5.881402 4.341696 5.171702 5.076455 2.808783 5.140481 5.518866 5.076379 2.415591 2.417062 6.836218 4.894454 1.393910 1.392703 4.648994 0.000000 2.728144 7.350002 7.700301 9.315026 3.835029 4.903792 4.516386 6.198155 5.555215 3.814501 2.430970 4.092318 6.481920 5.711839 1.390382 2.784430 7.395990 6.731518 8.405287 7.510652 0.000000 2.727339 7.175376 7.740824 8.857574 3.981412 4.667051 4.727331 6.167951 4.613909 3.817375 2.431070 4.037134 5.469685 4.333280 2.783407 1.392973 5.997287 4.981960 7.923485 5.783568 2.421815 0.000000 10.989750 2.093539 1.323023 1.362009 6.707575 4.306969 4.376908 3.488992 4.462577 5.510340 6.806493 5.652087 3.865861 5.642390 7.636799 7.434946 4.675681 6.226561 2.094957 5.817407 8.871411 8.699279 0.000000 1.760097 7.740373 8.250502 9.605488 4.013296 5.199287 5.109835 6.595987 5.507282 4.302628 2.792077 4.331779 6.464719 5.345607 2.397384 2.398164 7.165260 6.174199 8.638179 7.039128 1.391939 1.389675 9.333598 0.000000 6.747815 3.603912 3.597902 5.575310 3.354251 2.156091 1.094154 2.804620 3.494179 2.170453 2.858894 2.577957 4.081311 4.575481 3.054651 4.027551 5.442127 5.823148 4.888927 6.190344 4.282252 5.030718 4.863013 5.118250 0.000000 7.865942 2.745965 2.430757 4.276534 4.441768 2.162533 1.090558 2.668903 2.934170 2.160130 3.489364 3.377131 2.915291 4.290791 4.221982 4.427720 4.250526 5.290522 3.865447 5.280006 5.533783 5.695900 3.493833 6.145000 1.745573 0.000000 8.180382 2.055004 3.300874 3.909591 3.204197 2.188575 3.495167 1.090189 2.827655 4.799504 5.249267 2.530415 3.709755 3.340515 5.814222 5.591226 4.753358 4.473021 2.650711 5.077905 6.593287 6.398001 4.125841 6.844197 3.711586 3.717930 0.000000 8.190469 2.067944 2.641451 4.208343 3.394871 2.195339 2.704392 1.090675 3.487035 4.217009 4.856618 2.669481 4.188235 4.422305 5.176599 5.621745 5.488937 5.671434 3.288652 6.125706 6.139337 6.524590 3.836433 6.738174 2.507923 2.816212 1.770910 0.000000 6.533620 5.110088 4.844959 6.582504 4.917655 3.535370 2.135149 4.697206 4.081109 1.094951 2.143693 4.133789 4.157987 5.113337 2.750433 3.312724 5.221624 6.010526 6.162072 6.061609 4.099722 4.501099 5.810348 4.799818 2.443674 2.437277 5.613829 4.754907 0.000000 6.517781 4.579826 4.608491 5.831373 4.672137 2.926787 2.165082 4.282935 2.802142 1.091795 2.138300 3.744089 2.705711 3.735083 3.403718 2.620749 3.585174 4.413781 5.349843 4.355940 4.561735 4.008018 5.371408 4.785964 3.064817 2.463899 5.046716 4.738536 1.751483 0.000000 8.575528 2.754655 2.828024 3.338119 5.288286 2.732530 2.753843 3.248370 2.159033 3.182486 4.379245 4.146640 1.083066 3.393899 5.556795 4.693528 2.139093 3.863094 3.075541 3.389943 6.719252 6.020700 3.135276 6.900849 3.776833 2.273425 3.949158 4.018058 3.775303 2.614647 0.000000 6.012966 4.524576 5.623592 5.972407 2.783363 2.768977 4.085765 3.641043 2.153899 4.378884 4.102584 2.433547 3.392879 1.083515 4.957818 3.560389 3.865018 2.145070 4.809538 3.393630 5.307136 4.021097 6.331440 4.879162 4.672108 4.777125 3.319981 4.447478 5.469291 4.307663 4.297147 0.000000 4.867021 6.225129 6.258423 8.166982 3.980692 4.155653 3.209741 5.254297 5.149175 2.731032 2.153321 3.812391 5.852024 5.813145 1.085383 3.387480 6.998705 6.966895 7.437416 7.496849 2.138940 3.868752 7.473756 3.377995 2.707044 4.048221 5.937279 4.987123 2.620776 3.755720 5.751229 5.663840 0.000000 4.868908 5.843152 6.337429 7.200047 4.219192 3.630552 3.701053 5.180636 3.080813 2.733204 2.150539 3.697030 3.571145 3.033188 3.386308 1.084266 3.967598 3.490011 6.422673 3.934313 3.868631 2.141690 7.097607 3.378000 4.428504 4.421089 5.535258 5.779374 3.600655 2.382830 4.152833 3.280843 4.288460 0.000000 9.547672 4.650081 4.920770 4.330949 6.891320 4.680368 5.012736 5.235533 3.403563 5.001740 5.890347 5.862144 2.144482 3.865384 7.246693 5.663783 1.083802 3.392368 4.282598 2.154018 8.214504 6.847495 4.695349 8.026195 6.091106 4.694684 5.581822 6.190787 5.642613 4.073355 2.452086 4.948799 7.683224 4.743980 0.000000 7.344887 5.873180 6.916071 6.574181 5.229694 4.705714 5.856230 5.489271 3.402383 5.842943 5.696529 4.811776 3.864154 2.146600 6.807970 4.776862 3.392564 1.084043 5.654002 2.152765 7.116854 5.188776 7.229324 6.383544 6.688971 6.303447 5.156487 6.480241 6.898467 5.326267 4.947125 2.460026 7.627130 4.011494 4.293587 0.000000 10.090023 2.139688 3.240711 2.146384 5.515864 3.753223 4.860569 2.851039 3.415241 5.986545 6.772980 4.672191 3.422260 3.889808 7.683027 6.921080 3.907807 4.324588 1.079028 4.337847 8.590436 7.912534 3.153074 8.679051 5.453693 4.604264 2.562740 3.729191 6.765346 5.789984 3.627252 4.404862 7.868037 6.477329 4.409063 5.062713 0.000000 9.030599 5.939695 6.659748 5.910789 6.887037 5.425565 6.220722 6.118188 3.892699 6.098801 6.442672 6.129148 3.398386 3.400425 7.777406 5.708769 2.153880 2.153524 5.454458 1.083917 8.394751 6.507402 6.591335 7.820993 7.253385 6.287352 6.072801 7.179020 6.978610 5.241648 4.283226 4.288467 8.477295 4.690018 2.485640 2.485112 5.080424 0.000000 2.861571 8.062289 8.372415 10.098407 4.379416 5.698483 5.262083 6.859285 6.497049 4.684755 3.414004 4.792380 7.456413 6.672106 2.156833 3.866729 8.425280 7.740177 9.180516 8.556395 1.082329 3.399032 9.596226 2.148961 4.837648 6.257870 7.240947 6.655554 4.829342 5.518848 7.640521 6.193064 2.473330 4.950903 9.244657 8.100510 9.385417 9.453890 0.000000 2.862274 7.778490 8.437713 9.340702 4.606021 5.334795 5.579920 6.810945 5.026029 4.687924 3.413532 4.709338 5.845472 4.472245 3.865863 2.158253 6.148742 4.860701 8.387355 5.705622 3.399934 1.082478 9.312309 2.147676 5.978284 6.509520 6.924188 7.275694 5.424198 4.695146 6.527487 4.137715 4.951188 2.475906 6.999517 4.859442 8.263007 6.290600 4.288061 0.000000 11.770914 3.133949 2.101059 2.153360 7.646750 5.207447 5.036338 4.477106 5.368308 6.055209 7.446293 6.578634 4.624619 6.592053 8.257907 8.145709 5.343585 7.116121 3.136154 6.576511 9.550569 9.455428 1.079273 10.076807 5.481303 4.038290 5.174300 4.707182 6.188512 5.888724 3.760519 7.323962 8.015189 7.804870 5.177371 8.139878 4.165310 7.283410 10.255590 10.097389 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4704141 0.1294633 0.1168497 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= 638 RedAO= T EigKep= 1.13D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.24D-07 NBFU= 635 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= 653 649 650 650 653 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75258385060 -1413.75258385078 -0.000000000184 -1413.75258385 2 1.408529677316e+03 -7.511086817474e+03 2.587234097059e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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. PT766.900S Tue Jul 13 10:07:44 2021 GINC-CIBELES09 PAULAPLA 13-Jul-2021 0 Wavefunction fenbuconazole CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7525839 RMSD=7.549e-09 Dipole=-0.5407729,1.017902,0.1078882 Quadrupole=-11.5890739,0.240088,11.3489859,10.4286092,-2.0772425,-3.8295216 PG=C01 [X(C19H17Cl1N4)] 0 5.1673928854 -2.7824274663 0.0902766215 0 -3.5920182926 0.3328907901 -0.0706256393 0 -4.0228579586 0.7332245982 1.1564709623 0 -4.9168035627 2.0382517478 -0.4634446064 0 0.1121091444 -2.5024803383 -0.7554173169 0 -1.1390711184 -0.3400338138 0.0447625453 0 -0.9286276936 -0.1340238511 1.577966638 0 -2.6395886186 -0.7448783453 -0.2347102831 0 -0.7617601857 0.886336395 -0.7950139961 0 0.4234669711 0.4704414308 2.0053720165 0 1.6348958912 -0.3147192881 1.5579307609 0 -0.3857651835 -1.5280287252 -0.3924622618 0 -1.1768050534 2.1594486302 -0.3854660072 0 -0.0463023692 0.7662274722 -1.9894747521 0 1.9569233216 -1.5351416175 2.1600912494 0 2.435872921 0.1377147414 0.5065184287 0 -0.8806153028 3.2838097133 -1.1509057072 0 0.2517964067 1.8924902395 -2.7555050223 0 -4.1351591308 1.1324177092 -1.018095234 0 -0.1630799494 3.1550329116 -2.3389896636 0 3.0341195784 -2.2960287731 1.7197956702 0 3.52021639 -0.609021675 0.0515920041 0 -4.8124723598 1.7538219536 0.8644425203 0 3.8054121528 -1.824839448 0.6612201675 0 -1.0659266313 -1.1074593134 2.0583257519 0 -1.7356316495 0.500602067 1.9458137176 0 -2.7221985994 -1.0968726409 -1.2631987618 0 -2.9236552391 -1.5576721271 0.4348009489 0 0.4116865194 0.53780446 3.0981849344 0 0.4972672146 1.4942668316 1.6334160421 0 -1.7397494117 2.2807844867 0.5318148446 0 0.2971055818 -0.2071910704 -2.318916906 0 1.3506812891 -1.9061434781 2.980386647 0 2.2025556921 1.0790888279 0.021740274 0 -1.2157797783 4.2594000657 -0.8184668148 0 0.8132013574 1.7787827549 -3.6758546096 0 -3.9272442172 1.0159012707 -2.0704716987 0 0.0696943167 4.0308987936 -2.9335913402 0 3.2724491919 -3.244157988 2.1842163078 0 4.1327939902 -0.2554010665 -0.7678348549 0 -5.3356297512 2.3032082415 1.6321084953 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF12/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum fenbuconazole CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.6227774884 41 41 41 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 -0.0523182404 0.000000 9.298300 0.000000 9.897338 1.360756 0.000000 11.190915 2.194907 2.264147 0.000000 5.133173 4.714746 5.587759 6.781848 0.000000 6.763050 2.546192 3.271698 4.492859 2.623340 0.000000 6.810927 3.166941 3.240994 4.979125 3.483877 1.561231 0.000000 8.075035 1.447630 2.456340 3.603310 3.306379 1.579100 2.566384 0.000000 7.028401 2.973449 3.803485 4.324492 3.499899 1.533484 2.588439 2.549714 0.000000 6.062473 4.522478 4.534258 6.088643 4.069050 2.634841 1.541497 3.984631 3.069185 0.000000 4.552156 5.512915 5.767975 7.248945 3.529413 3.159939 2.569962 4.655085 3.566910 1.511371 0.000000 5.713503 3.721110 4.554218 5.766602 1.152897 1.473081 2.473972 2.391219 2.476404 3.224647 3.059285 0.000000 8.055887 3.044453 3.537188 3.742774 4.850953 2.536520 3.029303 3.255392 1.400288 3.336124 4.219474 3.771377 0.000000 6.640854 4.054857 5.070607 5.260095 3.497491 2.560484 3.783595 3.476747 1.397513 4.033234 4.071727 2.815900 2.406646 0.000000 4.018329 6.265492 6.473834 8.179254 3.583193 3.935490 3.260123 5.242853 4.689077 2.529385 1.398474 3.464646 5.472670 5.150545 0.000000 4.020160 6.058602 6.518610 7.656025 3.736708 3.636164 3.541427 5.204681 3.532602 2.531214 1.397043 3.397721 4.234913 3.575780 2.400447 0.000000 8.655528 4.150498 4.658665 4.279583 5.884137 3.824744 4.373858 4.490404 2.426657 4.424676 5.158973 4.896315 1.392054 2.781636 6.498971 4.862516 0.000000 7.356386 4.941239 5.909325 5.655901 4.830697 3.841897 4.927386 4.655129 2.425524 4.971684 5.038895 4.205996 2.780154 1.394322 6.230506 4.300026 2.406837 0.000000 10.153422 1.353493 2.213754 1.318765 5.596496 3.503473 4.315699 2.524810 3.389711 5.510049 6.482565 4.639757 3.194819 4.218581 7.370903 6.818529 3.903611 4.779297 0.000000 8.340786 4.986740 5.742934 5.230942 5.881402 4.341696 5.171702 5.076455 2.808783 5.140481 5.518866 5.076379 2.415591 2.417062 6.836218 4.894454 1.393910 1.392703 4.648994 0.000000 2.728144 7.350002 7.700301 9.315026 3.835029 4.903792 4.516386 6.198155 5.555215 3.814501 2.430970 4.092318 6.481920 5.711839 1.390382 2.784430 7.395990 6.731518 8.405287 7.510652 0.000000 2.727339 7.175376 7.740824 8.857574 3.981412 4.667051 4.727331 6.167951 4.613909 3.817375 2.431070 4.037134 5.469685 4.333280 2.783407 1.392973 5.997287 4.981960 7.923485 5.783568 2.421815 0.000000 10.989750 2.093539 1.323023 1.362009 6.707575 4.306969 4.376908 3.488992 4.462577 5.510340 6.806493 5.652087 3.865861 5.642390 7.636799 7.434946 4.675681 6.226561 2.094957 5.817407 8.871411 8.699279 0.000000 1.760097 7.740373 8.250502 9.605488 4.013296 5.199287 5.109835 6.595987 5.507282 4.302628 2.792077 4.331779 6.464719 5.345607 2.397384 2.398164 7.165260 6.174199 8.638179 7.039128 1.391939 1.389675 9.333598 0.000000 6.747815 3.603912 3.597902 5.575310 3.354251 2.156091 1.094154 2.804620 3.494179 2.170453 2.858894 2.577957 4.081311 4.575481 3.054651 4.027551 5.442127 5.823148 4.888927 6.190344 4.282252 5.030718 4.863013 5.118250 0.000000 7.865942 2.745965 2.430757 4.276534 4.441768 2.162533 1.090558 2.668903 2.934170 2.160130 3.489364 3.377131 2.915291 4.290791 4.221982 4.427720 4.250526 5.290522 3.865447 5.280006 5.533783 5.695900 3.493833 6.145000 1.745573 0.000000 8.180382 2.055004 3.300874 3.909591 3.204197 2.188575 3.495167 1.090189 2.827655 4.799504 5.249267 2.530415 3.709755 3.340515 5.814222 5.591226 4.753358 4.473021 2.650711 5.077905 6.593287 6.398001 4.125841 6.844197 3.711586 3.717930 0.000000 8.190469 2.067944 2.641451 4.208343 3.394871 2.195339 2.704392 1.090675 3.487035 4.217009 4.856618 2.669481 4.188235 4.422305 5.176599 5.621745 5.488937 5.671434 3.288652 6.125706 6.139337 6.524590 3.836433 6.738174 2.507923 2.816212 1.770910 0.000000 6.533620 5.110088 4.844959 6.582504 4.917655 3.535370 2.135149 4.697206 4.081109 1.094951 2.143693 4.133789 4.157987 5.113337 2.750433 3.312724 5.221624 6.010526 6.162072 6.061609 4.099722 4.501099 5.810348 4.799818 2.443674 2.437277 5.613829 4.754907 0.000000 6.517781 4.579826 4.608491 5.831373 4.672137 2.926787 2.165082 4.282935 2.802142 1.091795 2.138300 3.744089 2.705711 3.735083 3.403718 2.620749 3.585174 4.413781 5.349843 4.355940 4.561735 4.008018 5.371408 4.785964 3.064817 2.463899 5.046716 4.738536 1.751483 0.000000 8.575528 2.754655 2.828024 3.338119 5.288286 2.732530 2.753843 3.248370 2.159033 3.182486 4.379245 4.146640 1.083066 3.393899 5.556795 4.693528 2.139093 3.863094 3.075541 3.389943 6.719252 6.020700 3.135276 6.900849 3.776833 2.273425 3.949158 4.018058 3.775303 2.614647 0.000000 6.012966 4.524576 5.623592 5.972407 2.783363 2.768977 4.085765 3.641043 2.153899 4.378884 4.102584 2.433547 3.392879 1.083515 4.957818 3.560389 3.865018 2.145070 4.809538 3.393630 5.307136 4.021097 6.331440 4.879162 4.672108 4.777125 3.319981 4.447478 5.469291 4.307663 4.297147 0.000000 4.867021 6.225129 6.258423 8.166982 3.980692 4.155653 3.209741 5.254297 5.149175 2.731032 2.153321 3.812391 5.852024 5.813145 1.085383 3.387480 6.998705 6.966895 7.437416 7.496849 2.138940 3.868752 7.473756 3.377995 2.707044 4.048221 5.937279 4.987123 2.620776 3.755720 5.751229 5.663840 0.000000 4.868908 5.843152 6.337429 7.200047 4.219192 3.630552 3.701053 5.180636 3.080813 2.733204 2.150539 3.697030 3.571145 3.033188 3.386308 1.084266 3.967598 3.490011 6.422673 3.934313 3.868631 2.141690 7.097607 3.378000 4.428504 4.421089 5.535258 5.779374 3.600655 2.382830 4.152833 3.280843 4.288460 0.000000 9.547672 4.650081 4.920770 4.330949 6.891320 4.680368 5.012736 5.235533 3.403563 5.001740 5.890347 5.862144 2.144482 3.865384 7.246693 5.663783 1.083802 3.392368 4.282598 2.154018 8.214504 6.847495 4.695349 8.026195 6.091106 4.694684 5.581822 6.190787 5.642613 4.073355 2.452086 4.948799 7.683224 4.743980 0.000000 7.344887 5.873180 6.916071 6.574181 5.229694 4.705714 5.856230 5.489271 3.402383 5.842943 5.696529 4.811776 3.864154 2.146600 6.807970 4.776862 3.392564 1.084043 5.654002 2.152765 7.116854 5.188776 7.229324 6.383544 6.688971 6.303447 5.156487 6.480241 6.898467 5.326267 4.947125 2.460026 7.627130 4.011494 4.293587 0.000000 10.090023 2.139688 3.240711 2.146384 5.515864 3.753223 4.860569 2.851039 3.415241 5.986545 6.772980 4.672191 3.422260 3.889808 7.683027 6.921080 3.907807 4.324588 1.079028 4.337847 8.590436 7.912534 3.153074 8.679051 5.453693 4.604264 2.562740 3.729191 6.765346 5.789984 3.627252 4.404862 7.868037 6.477329 4.409063 5.062713 0.000000 9.030599 5.939695 6.659748 5.910789 6.887037 5.425565 6.220722 6.118188 3.892699 6.098801 6.442672 6.129148 3.398386 3.400425 7.777406 5.708769 2.153880 2.153524 5.454458 1.083917 8.394751 6.507402 6.591335 7.820993 7.253385 6.287352 6.072801 7.179020 6.978610 5.241648 4.283226 4.288467 8.477295 4.690018 2.485640 2.485112 5.080424 0.000000 2.861571 8.062289 8.372415 10.098407 4.379416 5.698483 5.262083 6.859285 6.497049 4.684755 3.414004 4.792380 7.456413 6.672106 2.156833 3.866729 8.425280 7.740177 9.180516 8.556395 1.082329 3.399032 9.596226 2.148961 4.837648 6.257870 7.240947 6.655554 4.829342 5.518848 7.640521 6.193064 2.473330 4.950903 9.244657 8.100510 9.385417 9.453890 0.000000 2.862274 7.778490 8.437713 9.340702 4.606021 5.334795 5.579920 6.810945 5.026029 4.687924 3.413532 4.709338 5.845472 4.472245 3.865863 2.158253 6.148742 4.860701 8.387355 5.705622 3.399934 1.082478 9.312309 2.147676 5.978284 6.509520 6.924188 7.275694 5.424198 4.695146 6.527487 4.137715 4.951188 2.475906 6.999517 4.859442 8.263007 6.290600 4.288061 0.000000 11.770914 3.133949 2.101059 2.153360 7.646750 5.207447 5.036338 4.477106 5.368308 6.055209 7.446293 6.578634 4.624619 6.592053 8.257907 8.145709 5.343585 7.116121 3.136154 6.576511 9.550569 9.455428 1.079273 10.076807 5.481303 4.038290 5.174300 4.707182 6.188512 5.888724 3.760519 7.323962 8.015189 7.804870 5.177371 8.139878 4.165310 7.283410 10.255590 10.097389 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4704141 0.1294633 0.1168497 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= 638 RedAO= T EigKep= 1.13D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.24D-07 NBFU= 635 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= 653 649 650 650 653 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75258385059 -1413.75258385068 -0.000000000087 -1413.75258385 2 1.408529677316e+03 -7.511086817474e+03 2.587234097059e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9284 251.57 0.0157 0.000 87 91 0.10542 87 92 0.13366 87 93 -0.12931 88 89 0.59653 88 90 -0.12037 88 92 -0.13851 88 93 -0.20910 -1413.57146936 2 Singlet-A 5.1019 243.02 0.0015 0.000 87 91 -0.10055 87 92 -0.13309 88 89 0.32976 88 90 0.46629 88 91 0.14521 88 92 0.20776 88 93 0.24704 3 Singlet-A 5.1778 239.45 0.0014 0.000 85 89 -0.15029 86 90 -0.15113 87 90 -0.11324 87 92 0.10787 88 89 -0.13348 88 90 0.46585 88 91 -0.10003 88 92 -0.21176 88 93 -0.32063 4 Singlet-A 5.2966 234.08 0.0003 0.000 85 89 0.34973 85 90 -0.14175 86 89 0.17050 86 90 0.38911 87 89 -0.25518 87 90 0.11325 88 90 0.20737 88 93 -0.11453 5 Singlet-A 5.4246 228.56 0.0486 0.000 88 91 0.65962 88 93 -0.15598 6 Singlet-A 5.5161 224.77 0.0780 0.000 85 89 -0.10367 87 89 -0.21713 87 93 0.11510 88 92 0.54542 88 93 -0.32365 7 Singlet-A 5.6414 219.78 0.0286 0.000 85 89 0.18814 87 89 0.57491 87 90 0.19447 87 92 0.11790 88 92 0.11924 88 93 -0.17018 8 Singlet-A 5.7565 215.38 0.0296 0.000 85 89 -0.17485 86 89 0.15543 86 90 -0.15434 87 89 -0.10144 87 90 0.59875 87 93 -0.11404 88 94 0.12513 9 Singlet-A 5.8081 213.47 0.0137 0.000 87 90 -0.11875 88 94 0.53082 88 96 0.28330 88 97 -0.23426 88 99 0.12134 10 Singlet-A 5.8421 212.23 0.0167 0.000 85 89 -0.18509 85 90 -0.34507 86 89 0.50872 86 90 -0.10876 86 91 -0.11133 87 90 -0.16546 87 91 -0.12597 PT33290.800S Tue Jul 13 10:42:27 2021 GINC-CIBELES09 PAULAPLA 13-Jul-2021 0 Electronic spectrum fenbuconazole CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7525839 RMSD=7.562e-09 PG=C01 [X(C19H17Cl1N4)] 0 5.1673928854 -2.7824274663 0.0902766215 0 -3.5920182926 0.3328907901 -0.0706256393 0 -4.0228579586 0.7332245982 1.1564709623 0 -4.9168035627 2.0382517478 -0.4634446064 0 0.1121091444 -2.5024803383 -0.7554173169 0 -1.1390711184 -0.3400338138 0.0447625453 0 -0.9286276936 -0.1340238511 1.577966638 0 -2.6395886186 -0.7448783453 -0.2347102831 0 -0.7617601857 0.886336395 -0.7950139961 0 0.4234669711 0.4704414308 2.0053720165 0 1.6348958912 -0.3147192881 1.5579307609 0 -0.3857651835 -1.5280287252 -0.3924622618 0 -1.1768050534 2.1594486302 -0.3854660072 0 -0.0463023692 0.7662274722 -1.9894747521 0 1.9569233216 -1.5351416175 2.1600912494 0 2.435872921 0.1377147414 0.5065184287 0 -0.8806153028 3.2838097133 -1.1509057072 0 0.2517964067 1.8924902395 -2.7555050223 0 -4.1351591308 1.1324177092 -1.018095234 0 -0.1630799494 3.1550329116 -2.3389896636 0 3.0341195784 -2.2960287731 1.7197956702 0 3.52021639 -0.609021675 0.0515920041 0 -4.8124723598 1.7538219536 0.8644425203 0 3.8054121528 -1.824839448 0.6612201675 0 -1.0659266313 -1.1074593134 2.0583257519 0 -1.7356316495 0.500602067 1.9458137176 0 -2.7221985994 -1.0968726409 -1.2631987618 0 -2.9236552391 -1.5576721271 0.4348009489 0 0.4116865194 0.53780446 3.0981849344 0 0.4972672146 1.4942668316 1.6334160421 0 -1.7397494117 2.2807844867 0.5318148446 0 0.2971055818 -0.2071910704 -2.318916906 0 1.3506812891 -1.9061434781 2.980386647 0 2.2025556921 1.0790888279 0.021740274 0 -1.2157797783 4.2594000657 -0.8184668148 0 0.8132013574 1.7787827549 -3.6758546096 0 -3.9272442172 1.0159012707 -2.0704716987 0 0.0696943167 4.0308987936 -2.9335913402 0 3.2724491919 -3.244157988 2.1842163078 0 4.1327939902 -0.2554010665 -0.7678348549 0 -5.3356297512 2.3032082415 1.6321084953 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF12/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point fenbuconazole CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1241 A 1097 A 1097 1596 1241 88 88 2101.6227774884 41 41 41 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 -0.0523182404 0.000000 9.298300 0.000000 9.897338 1.360756 0.000000 11.190915 2.194907 2.264147 0.000000 5.133173 4.714746 5.587759 6.781848 0.000000 6.763050 2.546192 3.271698 4.492859 2.623340 0.000000 6.810927 3.166941 3.240994 4.979125 3.483877 1.561231 0.000000 8.075035 1.447630 2.456340 3.603310 3.306379 1.579100 2.566384 0.000000 7.028401 2.973449 3.803485 4.324492 3.499899 1.533484 2.588439 2.549714 0.000000 6.062473 4.522478 4.534258 6.088643 4.069050 2.634841 1.541497 3.984631 3.069185 0.000000 4.552156 5.512915 5.767975 7.248945 3.529413 3.159939 2.569962 4.655085 3.566910 1.511371 0.000000 5.713503 3.721110 4.554218 5.766602 1.152897 1.473081 2.473972 2.391219 2.476404 3.224647 3.059285 0.000000 8.055887 3.044453 3.537188 3.742774 4.850953 2.536520 3.029303 3.255392 1.400288 3.336124 4.219474 3.771377 0.000000 6.640854 4.054857 5.070607 5.260095 3.497491 2.560484 3.783595 3.476747 1.397513 4.033234 4.071727 2.815900 2.406646 0.000000 4.018329 6.265492 6.473834 8.179254 3.583193 3.935490 3.260123 5.242853 4.689077 2.529385 1.398474 3.464646 5.472670 5.150545 0.000000 4.020160 6.058602 6.518610 7.656025 3.736708 3.636164 3.541427 5.204681 3.532602 2.531214 1.397043 3.397721 4.234913 3.575780 2.400447 0.000000 8.655528 4.150498 4.658665 4.279583 5.884137 3.824744 4.373858 4.490404 2.426657 4.424676 5.158973 4.896315 1.392054 2.781636 6.498971 4.862516 0.000000 7.356386 4.941239 5.909325 5.655901 4.830697 3.841897 4.927386 4.655129 2.425524 4.971684 5.038895 4.205996 2.780154 1.394322 6.230506 4.300026 2.406837 0.000000 10.153422 1.353493 2.213754 1.318765 5.596496 3.503473 4.315699 2.524810 3.389711 5.510049 6.482565 4.639757 3.194819 4.218581 7.370903 6.818529 3.903611 4.779297 0.000000 8.340786 4.986740 5.742934 5.230942 5.881402 4.341696 5.171702 5.076455 2.808783 5.140481 5.518866 5.076379 2.415591 2.417062 6.836218 4.894454 1.393910 1.392703 4.648994 0.000000 2.728144 7.350002 7.700301 9.315026 3.835029 4.903792 4.516386 6.198155 5.555215 3.814501 2.430970 4.092318 6.481920 5.711839 1.390382 2.784430 7.395990 6.731518 8.405287 7.510652 0.000000 2.727339 7.175376 7.740824 8.857574 3.981412 4.667051 4.727331 6.167951 4.613909 3.817375 2.431070 4.037134 5.469685 4.333280 2.783407 1.392973 5.997287 4.981960 7.923485 5.783568 2.421815 0.000000 10.989750 2.093539 1.323023 1.362009 6.707575 4.306969 4.376908 3.488992 4.462577 5.510340 6.806493 5.652087 3.865861 5.642390 7.636799 7.434946 4.675681 6.226561 2.094957 5.817407 8.871411 8.699279 0.000000 1.760097 7.740373 8.250502 9.605488 4.013296 5.199287 5.109835 6.595987 5.507282 4.302628 2.792077 4.331779 6.464719 5.345607 2.397384 2.398164 7.165260 6.174199 8.638179 7.039128 1.391939 1.389675 9.333598 0.000000 6.747815 3.603912 3.597902 5.575310 3.354251 2.156091 1.094154 2.804620 3.494179 2.170453 2.858894 2.577957 4.081311 4.575481 3.054651 4.027551 5.442127 5.823148 4.888927 6.190344 4.282252 5.030718 4.863013 5.118250 0.000000 7.865942 2.745965 2.430757 4.276534 4.441768 2.162533 1.090558 2.668903 2.934170 2.160130 3.489364 3.377131 2.915291 4.290791 4.221982 4.427720 4.250526 5.290522 3.865447 5.280006 5.533783 5.695900 3.493833 6.145000 1.745573 0.000000 8.180382 2.055004 3.300874 3.909591 3.204197 2.188575 3.495167 1.090189 2.827655 4.799504 5.249267 2.530415 3.709755 3.340515 5.814222 5.591226 4.753358 4.473021 2.650711 5.077905 6.593287 6.398001 4.125841 6.844197 3.711586 3.717930 0.000000 8.190469 2.067944 2.641451 4.208343 3.394871 2.195339 2.704392 1.090675 3.487035 4.217009 4.856618 2.669481 4.188235 4.422305 5.176599 5.621745 5.488937 5.671434 3.288652 6.125706 6.139337 6.524590 3.836433 6.738174 2.507923 2.816212 1.770910 0.000000 6.533620 5.110088 4.844959 6.582504 4.917655 3.535370 2.135149 4.697206 4.081109 1.094951 2.143693 4.133789 4.157987 5.113337 2.750433 3.312724 5.221624 6.010526 6.162072 6.061609 4.099722 4.501099 5.810348 4.799818 2.443674 2.437277 5.613829 4.754907 0.000000 6.517781 4.579826 4.608491 5.831373 4.672137 2.926787 2.165082 4.282935 2.802142 1.091795 2.138300 3.744089 2.705711 3.735083 3.403718 2.620749 3.585174 4.413781 5.349843 4.355940 4.561735 4.008018 5.371408 4.785964 3.064817 2.463899 5.046716 4.738536 1.751483 0.000000 8.575528 2.754655 2.828024 3.338119 5.288286 2.732530 2.753843 3.248370 2.159033 3.182486 4.379245 4.146640 1.083066 3.393899 5.556795 4.693528 2.139093 3.863094 3.075541 3.389943 6.719252 6.020700 3.135276 6.900849 3.776833 2.273425 3.949158 4.018058 3.775303 2.614647 0.000000 6.012966 4.524576 5.623592 5.972407 2.783363 2.768977 4.085765 3.641043 2.153899 4.378884 4.102584 2.433547 3.392879 1.083515 4.957818 3.560389 3.865018 2.145070 4.809538 3.393630 5.307136 4.021097 6.331440 4.879162 4.672108 4.777125 3.319981 4.447478 5.469291 4.307663 4.297147 0.000000 4.867021 6.225129 6.258423 8.166982 3.980692 4.155653 3.209741 5.254297 5.149175 2.731032 2.153321 3.812391 5.852024 5.813145 1.085383 3.387480 6.998705 6.966895 7.437416 7.496849 2.138940 3.868752 7.473756 3.377995 2.707044 4.048221 5.937279 4.987123 2.620776 3.755720 5.751229 5.663840 0.000000 4.868908 5.843152 6.337429 7.200047 4.219192 3.630552 3.701053 5.180636 3.080813 2.733204 2.150539 3.697030 3.571145 3.033188 3.386308 1.084266 3.967598 3.490011 6.422673 3.934313 3.868631 2.141690 7.097607 3.378000 4.428504 4.421089 5.535258 5.779374 3.600655 2.382830 4.152833 3.280843 4.288460 0.000000 9.547672 4.650081 4.920770 4.330949 6.891320 4.680368 5.012736 5.235533 3.403563 5.001740 5.890347 5.862144 2.144482 3.865384 7.246693 5.663783 1.083802 3.392368 4.282598 2.154018 8.214504 6.847495 4.695349 8.026195 6.091106 4.694684 5.581822 6.190787 5.642613 4.073355 2.452086 4.948799 7.683224 4.743980 0.000000 7.344887 5.873180 6.916071 6.574181 5.229694 4.705714 5.856230 5.489271 3.402383 5.842943 5.696529 4.811776 3.864154 2.146600 6.807970 4.776862 3.392564 1.084043 5.654002 2.152765 7.116854 5.188776 7.229324 6.383544 6.688971 6.303447 5.156487 6.480241 6.898467 5.326267 4.947125 2.460026 7.627130 4.011494 4.293587 0.000000 10.090023 2.139688 3.240711 2.146384 5.515864 3.753223 4.860569 2.851039 3.415241 5.986545 6.772980 4.672191 3.422260 3.889808 7.683027 6.921080 3.907807 4.324588 1.079028 4.337847 8.590436 7.912534 3.153074 8.679051 5.453693 4.604264 2.562740 3.729191 6.765346 5.789984 3.627252 4.404862 7.868037 6.477329 4.409063 5.062713 0.000000 9.030599 5.939695 6.659748 5.910789 6.887037 5.425565 6.220722 6.118188 3.892699 6.098801 6.442672 6.129148 3.398386 3.400425 7.777406 5.708769 2.153880 2.153524 5.454458 1.083917 8.394751 6.507402 6.591335 7.820993 7.253385 6.287352 6.072801 7.179020 6.978610 5.241648 4.283226 4.288467 8.477295 4.690018 2.485640 2.485112 5.080424 0.000000 2.861571 8.062289 8.372415 10.098407 4.379416 5.698483 5.262083 6.859285 6.497049 4.684755 3.414004 4.792380 7.456413 6.672106 2.156833 3.866729 8.425280 7.740177 9.180516 8.556395 1.082329 3.399032 9.596226 2.148961 4.837648 6.257870 7.240947 6.655554 4.829342 5.518848 7.640521 6.193064 2.473330 4.950903 9.244657 8.100510 9.385417 9.453890 0.000000 2.862274 7.778490 8.437713 9.340702 4.606021 5.334795 5.579920 6.810945 5.026029 4.687924 3.413532 4.709338 5.845472 4.472245 3.865863 2.158253 6.148742 4.860701 8.387355 5.705622 3.399934 1.082478 9.312309 2.147676 5.978284 6.509520 6.924188 7.275694 5.424198 4.695146 6.527487 4.137715 4.951188 2.475906 6.999517 4.859442 8.263007 6.290600 4.288061 0.000000 11.770914 3.133949 2.101059 2.153360 7.646750 5.207447 5.036338 4.477106 5.368308 6.055209 7.446293 6.578634 4.624619 6.592053 8.257907 8.145709 5.343585 7.116121 3.136154 6.576511 9.550569 9.455428 1.079273 10.076807 5.481303 4.038290 5.174300 4.707182 6.188512 5.888724 3.760519 7.323962 8.015189 7.804870 5.177371 8.139878 4.165310 7.283410 10.255590 10.097389 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4704141 0.1294633 0.1168497 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= 1097 RedAO= T EigKep= 1.01D-06 NBF= 1097 NBsUse= 1091 1.00D-06 EigRej= 9.15D-07 NBFU= 1091 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= 1220 1219 1219 1219 1220 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75727796692 -1413.82254649166 -0.065268524739 -1413.82245234599 0.000094145667 -1413.82282716521 -0.000374819212 -1413.82288815288 -0.000060987677 -1413.82289586324 -0.000007710362 -1413.82289752730 -0.000001664057 -1413.82289765996 -0.000000132658 -1413.82289767340 -0.000000013444 -1413.82289767459 -0.000000001189 -1413.82289767466 -0.000000000073 -1413.82289767463 0.000000000037 -1413.82289767457 0.000000000054 -1413.82289767 13 1.408212671554e+03 -7.511164097274e+03 2.587558068798e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828043951 LenY= 2826502629 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. PT28840S Tue Jul 13 11:12:30 2021 GINC-CIBELES09 PAULAPLA 13-Jul-2021 0 Single Point fenbuconazole CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.8228977 RMSD=2.913e-09 Dipole=-0.5510526,1.0224559,0.1190464 Quadrupole=-11.1883505,0.0325575,11.155793,10.2669994,-1.9178116,-3.7730596 PG=C01 [X(C19H17Cl1N4)] 0 5.1673928854 -2.7824274663 0.0902766215 0 -3.5920182926 0.3328907901 -0.0706256393 0 -4.0228579586 0.7332245982 1.1564709623 0 -4.9168035627 2.0382517478 -0.4634446064 0 0.1121091444 -2.5024803383 -0.7554173169 0 -1.1390711184 -0.3400338138 0.0447625453 0 -0.9286276936 -0.1340238511 1.577966638 0 -2.6395886186 -0.7448783453 -0.2347102831 0 -0.7617601857 0.886336395 -0.7950139961 0 0.4234669711 0.4704414308 2.0053720165 0 1.6348958912 -0.3147192881 1.5579307609 0 -0.3857651835 -1.5280287252 -0.3924622618 0 -1.1768050534 2.1594486302 -0.3854660072 0 -0.0463023692 0.7662274722 -1.9894747521 0 1.9569233216 -1.5351416175 2.1600912494 0 2.435872921 0.1377147414 0.5065184287 0 -0.8806153028 3.2838097133 -1.1509057072 0 0.2517964067 1.8924902395 -2.7555050223 0 -4.1351591308 1.1324177092 -1.018095234 0 -0.1630799494 3.1550329116 -2.3389896636 0 3.0341195784 -2.2960287731 1.7197956702 0 3.52021639 -0.609021675 0.0515920041 0 -4.8124723598 1.7538219536 0.8644425203 0 3.8054121528 -1.824839448 0.6612201675 0 -1.0659266313 -1.1074593134 2.0583257519 0 -1.7356316495 0.500602067 1.9458137176 0 -2.7221985994 -1.0968726409 -1.2631987618 0 -2.9236552391 -1.5576721271 0.4348009489 0 0.4116865194 0.53780446 3.0981849344 0 0.4972672146 1.4942668316 1.6334160421 0 -1.7397494117 2.2807844867 0.5318148446 0 0.2971055818 -0.2071910704 -2.318916906 0 1.3506812891 -1.9061434781 2.980386647 0 2.2025556921 1.0790888279 0.021740274 0 -1.2157797783 4.2594000657 -0.8184668148 0 0.8132013574 1.7787827549 -3.6758546096 0 -3.9272442172 1.0159012707 -2.0704716987 0 0.0696943167 4.0308987936 -2.9335913402 0 3.2724491919 -3.244157988 2.1842163078 0 4.1327939902 -0.2554010665 -0.7678348549 0 -5.3356297512 2.3032082415 1.6321084953