Gaussian 16 GINC-DEPAZ09 PAULAPLA Optimization etaconazole_RS CONF14 gas EM64L-G16RevC.01 17-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2609412/Gau-12750.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2609412/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF14/opt-b3 #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 etaconazole_RS CONF14 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7308 1.7238 1.3928 1.4176 1.3986 1.4109 1.3368 1.4352 1.3412 1.3099 1.3076 1.3508 1.5387 1.5252 1.522 1.5136 1.1001 1.0966 1.0909 1.0893 1.0887 1.3942 1.3916 1.5229 1.0921 1.0935 1.0911 1.0911 1.0888 1.3868 1.3837 1.0801 1.3832 1.0805 1.3834 1.0807 1.0785 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 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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.9176 109.4119 121.9296 109.6246 128.058 102.6398 102.5414 107.2418 108.923 111.8344 109.2356 109.3678 110.165 101.7527 110.0544 109.7198 114.9931 110.2629 109.7518 103.3762 110.7096 109.1355 111.6827 113.2428 108.6025 111.1481 108.8814 108.556 110.5242 109.524 108.1331 122.998 119.8139 117.1783 111.7984 109.0338 109.1578 109.7203 110.1644 106.832 111.6527 111.9955 110.7837 107.6813 107.4275 107.0626 122.0566 116.2575 121.6851 122.1892 119.0237 118.7865 119.3172 120.093 120.5898 119.0276 120.4425 120.5297 110.2588 123.0359 126.7049 119.367 120.0358 120.597 114.9307 121.7744 123.2911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -17.2737 -135.3767 102.6217 28.6236 150.9919 -88.1429 -3.0331 114.8666 -124.4916 20.2032 -99.5261 140.9913 -173.9978 -0.6089 89.3145 -148.7069 -31.2055 -82.7693 39.2092 156.7107 0.7324 -179.4713 173.604 -6.5997 0.3113 -179.0031 -0.4977 179.7153 0.1099 179.4126 53.4372 -67.5812 173.3839 -63.4021 175.5794 56.5446 176.4444 55.426 -63.6088 47.8442 -133.3306 166.4846 -14.6902 -73.4418 105.3834 -29.1676 89.8918 -147.1262 -148.0771 -29.0177 93.9643 87.2038 -153.7368 -30.7548 179.6292 58.1353 -58.232 -66.2032 172.3029 55.9356 58.7832 -62.7107 -179.078 0.0536 179.7022 -178.8006 0.848 -179.5367 0.7468 -0.6442 179.6393 -58.0967 62.7532 -177.7888 62.9999 -176.1501 -56.6922 -179.6566 -58.8066 60.6513 179.2396 -0.8128 -0.4283 179.5192 0.021 -179.8337 179.7382 -0.1165 179.92 -0.2316 -0.0273 179.8211 -179.7221 0.4304 0.1325 -179.715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 2023.5433396471 36 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= 568 RedAO= T EigKep= 2.47D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.20D-07 NBFU= 565 Berny optimization. local minimum Step number 12 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00412 0.00439 0.00481 0.00677 0.00965 0.01218 0.01573 0.01883 0.02208 0.02252 0.02268 0.02285 0.02305 0.02308 0.02316 0.02599 0.02626 0.03357 0.03595 0.03730 0.04056 0.04473 0.04532 0.04958 0.05200 0.05505 0.05599 0.05625 0.05777 0.06887 0.07203 0.08258 0.08310 0.09108 0.09637 0.10235 0.11173 0.11262 0.12181 0.12744 0.15103 0.15623 0.15983 0.16000 0.16000 0.16004 0.16020 0.16059 0.16089 0.16436 0.18578 0.20732 0.21904 0.22079 0.22426 0.23465 0.24528 0.24763 0.25007 0.25148 0.26300 0.27459 0.29002 0.30123 0.30429 0.31045 0.32709 0.33433 0.33794 0.34087 0.34482 0.34564 0.34684 0.34690 0.34747 0.34901 0.34974 0.35116 0.35291 0.35899 0.35926 0.36088 0.36201 0.36761 0.39029 0.39721 0.40389 0.40833 0.42035 0.43832 0.45525 0.46035 0.48042 0.48373 0.48461 0.52786 0.53611 0.54969 0.55707 0.60878 0.68559 -8.64030226e-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 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 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 3.33038 3.31623 2.67716 2.72171 2.68397 2.70390 2.56991 2.73737 2.55589 2.49860 2.49526 2.57784 2.92346 2.89622 2.88286 2.86909 2.07647 2.07082 2.05969 2.05730 2.05704 2.64915 2.64341 2.89562 2.06709 2.06776 2.06814 2.06749 2.06358 2.63281 2.62696 2.04340 2.62497 2.04285 2.62585 2.04463 2.03713 2.03953 1.89462 1.89353 2.12503 1.91073 2.24072 1.78848 1.79220 1.86657 1.89693 1.95615 1.90653 1.90616 1.92998 1.77070 1.90754 1.89911 2.02557 1.92007 1.93154 1.79634 1.92462 1.88573 1.94725 1.98824 1.91705 1.94439 1.90222 1.88539 1.91849 1.89999 1.91294 2.15476 2.08158 2.04670 1.95818 1.88913 1.89228 1.92394 1.92825 1.86935 1.94365 1.94663 1.93230 1.88254 1.88030 1.87547 2.13669 2.02312 2.12338 2.13248 2.06107 2.08961 2.07853 2.09819 2.10646 2.07324 2.10888 2.10107 1.92612 2.13934 2.21765 2.07912 2.09211 2.11195 2.00720 2.12363 2.15231 -0.24579 -2.30207 1.84271 0.51295 2.66108 -1.51109 -0.15443 1.89555 -2.27481 0.46257 -1.61669 2.57114 -3.03636 -0.00914 1.63966 -2.52362 -0.44634 -1.36424 0.75567 2.83295 0.00946 -3.11946 3.02693 -0.10198 0.00621 -3.12486 -0.00521 3.12299 -0.00081 3.13007 0.95780 -1.15261 3.03511 -1.07295 3.09982 1.00436 3.11197 1.00155 -1.09391 0.87758 -2.28277 2.94274 -0.21760 -1.24195 1.88088 -0.58444 1.47900 -2.62136 -2.64946 -0.58602 1.59681 1.42413 -2.79561 -0.61278 3.13172 1.00499 -1.01714 -1.16328 2.99317 0.97104 1.04055 -1.08618 -3.10831 -0.00339 3.13814 -3.12658 0.01495 -3.13425 0.01533 -0.01026 3.13932 -1.01400 1.09014 -3.10558 1.09273 -3.08632 -0.99885 -3.12775 -1.02362 1.06385 3.13249 -0.00966 -0.00905 3.13199 -0.00028 -3.13889 3.13320 -0.00541 3.14105 -0.00213 0.00001 3.14002 -3.13650 0.00669 0.00212 -3.13787 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -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 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00006 0.00003 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00005 -0.00003 0.00002 0.00001 -0.00000 -0.00004 0.00002 0.00002 -0.00003 -0.00000 0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00026 0.00023 0.00024 -0.00023 -0.00023 -0.00026 -0.00017 -0.00014 -0.00014 0.00003 -0.00001 0.00002 -0.00018 -0.00011 -0.00014 -0.00011 -0.00017 -0.00023 -0.00020 -0.00026 0.00008 0.00000 0.00016 0.00008 0.00010 0.00001 -0.00002 0.00007 -0.00006 0.00003 -0.00010 -0.00010 -0.00005 -0.00010 -0.00010 -0.00005 -0.00012 -0.00012 -0.00007 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00000 0.00013 0.00016 0.00014 0.00010 0.00013 0.00010 0.00015 0.00018 0.00015 -0.00006 -0.00004 -0.00005 -0.00002 -0.00000 -0.00001 -0.00004 -0.00002 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 -0.00006 -0.00004 -0.00005 -0.00006 -0.00005 -0.00005 -0.00008 -0.00007 -0.00007 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00003 0.00003 0.00005 0.00000 -0.00002 -0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 3.33039 3.31626 2.67715 2.72172 2.68394 2.70391 2.56991 2.73735 2.55585 2.49858 2.49525 2.57781 2.92348 2.89621 2.88282 2.86910 2.07647 2.07081 2.05969 2.05730 2.05704 2.64916 2.64342 2.89562 2.06709 2.06776 2.06814 2.06749 2.06358 2.63281 2.62696 2.04340 2.62497 2.04284 2.62583 2.04462 2.03714 2.03954 1.89468 1.89355 2.12505 1.91073 2.24071 1.78848 1.79220 1.86654 1.89696 1.95613 1.90654 1.90617 1.92996 1.77073 1.90757 1.89910 2.02555 1.92009 1.93150 1.79635 1.92463 1.88573 1.94727 1.98822 1.91703 1.94444 1.90219 1.88541 1.91850 1.89999 1.91290 2.15478 2.08159 2.04667 1.95817 1.88914 1.89230 1.92392 1.92824 1.86935 1.94366 1.94665 1.93230 1.88254 1.88030 1.87546 2.13669 2.02308 2.12341 2.13249 2.06108 2.08959 2.07850 2.09822 2.10647 2.07323 2.10888 2.10108 1.92612 2.13935 2.21763 2.07911 2.09210 2.11198 2.00719 2.12363 2.15231 -0.24553 -2.30183 1.84295 0.51272 2.66085 -1.51135 -0.15460 1.89542 -2.27494 0.46260 -1.61669 2.57115 -3.03654 -0.00925 1.63952 -2.52373 -0.44651 -1.36446 0.75547 2.83269 0.00954 -3.11945 3.02710 -0.10189 0.00632 -3.12485 -0.00523 3.12306 -0.00087 3.13010 0.95770 -1.15271 3.03506 -1.07305 3.09972 1.00431 3.11185 1.00144 -1.09398 0.87758 -2.28275 2.94272 -0.21762 -1.24196 1.88088 -0.58431 1.47916 -2.62122 -2.64936 -0.58589 1.59692 1.42428 -2.79543 -0.61263 3.13166 1.00495 -1.01719 -1.16330 2.99317 0.97103 1.04051 -1.08620 -3.10835 -0.00336 3.13815 -3.12655 0.01495 -3.13427 0.01529 -0.01027 3.13929 -1.01405 1.09009 -3.10564 1.09267 -3.08636 -0.99891 -3.12783 -1.02368 1.06377 3.13248 -0.00966 -0.00904 3.13201 -0.00026 -3.13886 3.13323 -0.00536 3.14105 -0.00215 0.00001 3.14000 -3.13652 0.00669 0.00209 -3.13789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000892 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.435406e-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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7624 1.7549 1.4167 1.4403 1.4203 1.4308 1.3599 1.4486 1.3525 1.3222 1.3204 1.3641 1.547 1.5326 1.5255 1.5183 1.0988 1.0958 1.0899 1.0887 1.0885 1.4019 1.3988 1.5323 1.0939 1.0942 1.0944 1.0941 1.092 1.3932 1.3901 1.0813 1.3891 1.081 1.3895 1.082 1.078 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 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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.5539 108.491 121.7554 109.4768 128.384 102.4723 102.6855 106.9464 108.686 112.0792 109.236 109.2151 110.5795 101.4536 109.2942 108.811 116.0569 110.0117 110.6689 102.9228 110.2725 108.0445 111.5691 113.9175 109.839 111.4053 108.9891 108.0248 109.9213 108.8615 109.6034 123.4589 119.2655 117.2673 112.1953 108.2389 108.4196 110.2338 110.4805 107.1058 111.363 111.5339 110.7128 107.8617 107.7334 107.4568 122.4232 115.9161 121.6607 122.1818 118.0907 119.7259 119.0912 120.2176 120.6912 118.7876 120.8299 120.3823 110.3587 122.575 127.0617 119.1248 119.8691 121.006 115.0038 121.675 123.3182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -14.0827 -131.8988 105.5794 29.3899 152.4684 -86.5791 -8.848 108.6072 -130.3369 26.5034 -92.6293 147.3154 -173.9706 -0.5238 93.9456 -144.5926 -25.5733 -78.165 43.2968 162.3161 0.5418 -178.7317 173.4305 -5.843 0.3561 -179.0413 -0.2988 178.934 -0.0464 179.3399 54.8781 -66.0397 173.8992 -61.4752 177.6069 57.5458 178.3027 57.3848 -62.6763 50.2814 -130.7932 168.6068 -12.4678 -71.1586 107.7667 -33.4861 84.7404 -150.1927 -151.8028 -33.5762 91.4907 81.5968 -160.1766 -35.1097 179.4344 57.5817 -58.2778 -66.6512 171.4961 55.6366 59.6191 -62.2335 -178.0931 -0.1944 179.8021 -179.1397 0.8568 -179.5792 0.8786 -0.5879 179.8699 -58.0978 62.4601 -177.9369 62.609 -176.8331 -57.2301 -179.2071 -58.6491 60.9539 179.4782 -0.5537 -0.5185 179.4496 -0.0158 -179.845 179.5191 -0.3101 179.9687 -0.1222 0.0008 179.9099 -179.7084 0.3832 0.1217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0441378328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.324630 0.000000 2.952463 6.709056 0.000000 4.510283 6.618265 2.247376 0.000000 4.393895 8.144903 2.777997 2.879106 0.000000 5.660048 8.941773 3.722518 3.100085 1.336836 0.000000 5.847741 10.166988 4.003139 4.499251 2.173329 2.243289 0.000000 3.149087 6.045014 1.392781 1.398604 2.453718 3.253193 4.282456 0.000000 4.187283 7.316218 1.417648 2.302319 3.620598 4.196332 4.450764 2.286886 0.000000 5.095398 7.593028 2.281454 1.410938 3.346704 3.459334 4.324782 2.293153 1.521957 0.000000 3.416879 6.734187 2.386936 2.396190 1.435160 2.424085 3.565481 1.538711 3.496399 3.338495 0.000000 2.738811 4.520240 2.417916 2.386897 3.786156 4.610037 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3.859796 5.170864 5.121218 5.729957 6.485681 6.979690 0.000000 3.951694 1.723774 5.027459 4.943246 6.455967 7.261142 8.465003 4.321254 5.684540 5.940042 5.062977 2.796497 7.059952 7.996222 2.390633 2.384548 1.383196 1.383373 7.293828 0.000000 6.348412 10.082725 4.286706 4.065178 2.066271 1.309944 1.350797 4.194604 4.606673 4.025413 3.448237 5.651589 4.674519 5.573031 6.512781 6.413185 7.842336 7.756627 2.074038 8.380709 0.000000 4.270620 6.781789 2.066943 2.789438 4.580400 5.183624 5.541804 2.781934 1.100054 2.164751 4.205836 3.234422 2.150947 2.749691 3.871892 3.840635 4.854636 4.832035 4.827716 5.258141 5.681564 0.000000 5.692270 8.567532 2.805284 2.070680 3.051230 2.871189 3.581457 2.892044 2.179974 1.096642 3.500711 4.236055 2.657660 3.155655 5.355974 4.729892 6.587850 6.083873 3.464186 6.886679 3.181394 3.052368 0.000000 5.897472 7.744973 3.207934 2.046908 4.380001 4.333437 5.300119 3.146875 2.194707 1.090875 4.298034 3.968446 3.129723 3.202675 5.158884 4.060002 6.155539 5.259652 4.970303 6.187612 4.890793 2.395142 1.776478 0.000000 2.733982 6.554265 2.716472 3.337956 2.063526 3.251413 3.935706 2.174760 4.048388 4.216976 1.089322 2.723575 4.897519 6.317435 2.939457 3.855885 4.149711 4.847784 2.706728 4.958454 4.103745 4.675533 4.426172 5.196940 0.000000 4.133286 6.615971 3.319174 2.624505 2.058981 2.557866 4.205798 2.161623 4.282793 3.816232 1.088701 2.773729 5.360266 6.555905 3.614498 3.340740 4.672586 4.459943 3.314630 5.016738 3.782836 4.913168 3.975885 4.633122 1.763544 0.000000 4.620814 8.625954 2.634004 4.353371 4.654029 5.392516 4.690554 3.984171 2.135866 3.479303 4.835627 4.857338 1.092102 2.152760 5.127668 5.884152 6.287527 6.925955 4.177937 7.089499 5.359004 2.486391 3.680544 4.066446 5.051478 5.830258 0.000000 5.225817 9.263412 2.637232 3.760563 3.595339 4.026410 3.245089 3.695231 2.138492 2.775146 4.218662 4.987950 1.093506 2.159434 5.593796 5.951269 6.902934 7.198753 3.084126 7.601656 3.786019 3.051901 2.459091 3.523048 4.678996 5.132242 1.755008 0.000000 6.450768 9.166774 4.081007 4.738728 6.119781 6.454440 6.247920 5.038825 2.772207 3.491302 6.241386 5.765110 2.176219 1.091076 6.366249 6.302923 7.333562 7.280135 5.986161 7.738310 6.495542 2.554513 3.813326 3.346089 6.769095 7.009538 2.530047 3.076550 0.000000 6.924223 9.823653 4.114108 4.253449 5.379469 5.387044 5.244329 4.856291 2.813377 2.844116 5.809404 5.924402 2.180500 1.091134 6.789481 6.423583 7.913290 7.599185 5.285520 8.263677 5.278470 3.153993 2.692173 2.726445 6.523859 6.479130 3.073494 2.516110 1.761870 0.000000 7.016432 10.488326 4.558705 5.435374 6.039648 6.293644 5.550113 5.655227 3.460941 4.112641 6.531468 6.684167 2.163701 1.088824 7.260369 7.421842 8.391438 8.534064 5.580070 8.962197 5.980269 3.738497 3.976412 4.242570 7.023234 7.384521 2.476304 2.508478 1.757153 1.753082 0.000000 4.871331 4.822786 3.835488 2.310557 4.675773 4.947580 6.621251 2.700737 4.038953 3.446643 3.617823 2.135858 5.540167 6.242186 3.359797 1.080148 3.839020 2.126233 5.788170 3.358675 6.119023 3.937643 4.287101 3.507882 4.263427 3.345638 6.079836 5.908138 6.201774 6.095424 7.304840 0.000000 2.764229 2.836686 4.991782 5.773803 6.539461 7.629113 8.333612 4.708442 5.922239 6.609637 5.228608 3.402933 7.022513 8.160646 2.143246 3.839397 1.080495 3.384209 7.053056 2.145181 8.575849 5.579084 7.464849 7.098170 4.716195 5.488754 6.747299 7.516983 7.960384 8.663690 8.970959 4.919508 0.000000 5.575826 2.851001 5.651753 4.680435 6.783352 7.226239 8.835405 4.668828 5.969091 5.722777 5.495969 3.404798 7.467244 8.148913 3.847150 2.144290 3.383980 1.080709 7.848755 2.144890 8.436599 5.545637 6.660921 5.673530 5.781914 5.164211 7.782805 7.997239 7.874362 8.149210 9.209150 2.451477 4.279651 0.000000 3.949539 8.790214 2.927816 4.313582 2.130550 3.214898 2.135148 3.467861 3.883801 4.366103 2.825358 4.631269 3.832961 5.263902 4.842047 5.887655 6.182961 7.039102 1.078496 7.154407 3.131924 4.809886 4.113215 5.448525 2.659874 3.787011 3.859930 3.177029 6.005011 5.591131 5.604249 6.128386 6.609717 7.991178 0.000000 7.416020 10.987932 5.238806 4.782533 3.105705 2.089875 2.141896 5.121089 5.378456 4.631537 4.435515 6.576249 5.350797 6.031477 7.515309 7.222930 8.829356 8.576683 3.114898 9.291827 1.078668 6.440897 3.662716 5.349918 5.141232 4.636831 6.114700 4.433269 6.994342 5.585495 6.364578 6.809946 9.597629 9.181262 4.143820 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4862292 0.1503499 0.1430993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.379778 0.000000 3.042278 6.776321 0.000000 4.586149 6.662735 2.279742 0.000000 4.454307 8.221170 2.817103 2.891339 0.000000 5.744235 9.014968 3.840482 3.177947 1.359939 0.000000 5.977922 10.271377 4.041306 4.483524 2.194422 2.265794 0.000000 3.198620 6.091202 1.416692 1.420293 2.475344 3.329822 4.308925 0.000000 4.340961 7.436723 1.440268 2.313203 3.611352 4.276450 4.393890 2.319461 0.000000 5.204451 7.727811 2.296577 1.430842 3.255477 3.454761 4.157289 2.313785 1.525542 0.000000 3.429838 6.797613 2.409284 2.420397 1.448553 2.453829 3.600842 1.547027 3.507762 3.304868 0.000000 2.778572 4.559350 2.447083 2.408102 3.818516 4.672134 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4.760357 6.364911 4.747267 2.422280 1.788719 0.000000 2.714843 6.644845 2.712687 3.358739 2.076006 3.268076 3.984174 2.173989 4.048618 4.177757 1.088677 2.749282 4.878397 6.309090 2.953856 3.913112 4.187921 4.917670 2.752905 5.015208 4.137456 4.683408 4.271938 5.180674 0.000000 4.117862 6.657966 3.338704 2.641752 2.063742 2.550440 4.233006 2.160328 4.292588 3.788842 1.088537 2.775805 5.378738 6.580595 3.597844 3.374336 4.668206 4.493719 3.343390 5.028554 3.793930 4.903349 3.856827 4.611769 1.779137 0.000000 4.729767 8.680706 2.621501 4.371816 4.690086 5.535616 4.732321 3.996037 2.131010 3.489759 4.847695 4.873213 1.093858 2.168831 5.182450 5.873975 6.342411 6.927084 4.144250 7.114992 5.497937 2.489318 3.710181 4.077006 5.031798 5.841465 0.000000 5.283437 9.338251 2.629961 3.821257 3.589386 4.161576 3.192759 3.719777 2.133604 2.787757 4.210857 5.020704 1.094213 2.172216 5.638336 5.981616 6.953463 7.238164 2.942866 7.645343 3.897815 3.055983 2.488068 3.517590 4.620271 5.138873 1.760097 0.000000 6.649493 9.341276 4.111292 4.763954 6.109903 6.537881 6.147074 5.087893 2.788041 3.529688 6.264652 5.858038 2.183445 1.094414 6.519085 6.362555 7.502839 7.368572 5.864205 7.873905 6.520717 2.594530 3.910827 3.381451 6.779159 7.032817 2.542135 3.087488 0.000000 7.074057 10.002737 4.141440 4.310921 5.326466 5.440167 5.048133 4.909525 2.824194 2.885176 5.811456 6.022583 2.185315 1.094069 6.921677 6.512755 8.064275 7.713580 5.085449 8.402411 5.244509 3.184919 2.810632 2.742407 6.499728 6.492172 3.085644 2.523525 1.768967 0.000000 7.157115 10.631790 4.581313 5.495920 6.033452 6.406384 5.450289 5.706367 3.478463 4.157107 6.547791 6.762719 2.173480 1.092000 7.374388 7.484303 8.517883 8.616015 5.442342 9.069550 6.040722 3.777386 4.083078 4.269925 7.003299 7.409824 2.497454 2.524613 1.765852 1.762456 0.000000 4.909044 4.870137 3.818423 2.272208 4.685549 4.986283 6.602021 2.684747 4.018676 3.469501 3.647073 2.133177 5.531190 6.258670 3.368073 1.081319 3.855971 2.142989 5.765578 3.374643 6.132208 3.862486 4.294995 3.570796 4.310777 3.389033 6.028647 5.912215 6.195912 6.137773 7.322303 0.000000 2.784721 2.859351 5.053079 5.813128 6.593629 7.687477 8.446450 4.734385 6.054263 6.723330 5.249383 3.416305 7.130718 8.323577 2.150744 3.855697 1.081030 3.399214 7.152227 2.151988 8.665133 5.742362 7.494440 7.290889 4.748303 5.476929 6.823856 7.573341 8.158743 8.829152 9.115629 4.936981 0.000000 5.624068 2.871648 5.674878 4.683053 6.828276 7.277996 8.870817 4.685308 6.013960 5.806834 5.548561 3.420382 7.508285 8.229056 3.864346 2.155172 3.397947 1.081971 7.885964 2.149943 8.480492 5.555296 6.716306 5.822922 5.862923 5.214563 7.772157 8.037840 7.943607 8.259685 9.283077 2.480826 4.292295 0.000000 4.059507 8.897877 2.827076 4.231015 2.135743 3.239225 2.149738 3.420970 3.700345 4.127068 2.843338 4.637232 3.601768 5.007177 4.904377 5.886036 6.267961 7.069730 1.078002 7.216855 3.154653 4.660511 3.756041 5.196779 2.720793 3.822791 3.697829 2.878985 5.783521 5.291847 5.340256 6.076994 6.723744 8.015817 0.000000 7.536018 11.070485 5.361519 4.844187 3.132034 2.100408 2.154783 5.197899 5.448365 4.599623 4.472928 6.645258 5.488073 6.116776 7.598115 7.271640 8.907890 8.625131 3.137674 9.350335 1.079273 6.487521 3.583066 5.227210 5.171285 4.644485 6.298025 4.606976 7.059914 5.602959 6.485950 6.830920 9.683947 9.223112 4.167519 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4820070 0.1466810 0.1401185 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2003.1856979768 36 36 36 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 -0.0437928243 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2006.3513524488 36 36 36 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 -0.0442409114 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2006.4071684103 36 36 36 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 -0.0443179574 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2005.5827264842 36 36 36 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 -0.0443324091 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2006.1837776229 36 36 36 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 -0.0443359600 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2006.1909314132 36 36 36 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 -0.0443229838 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2006.1554457752 36 36 36 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 -0.0443493631 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2006.0712545355 36 36 36 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 -0.0443567414 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2006.0197050718 36 36 36 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 -0.0443528680 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2006.0544855625 36 36 36 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 -0.0443589753 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2006.0785545642 36 36 36 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 -0.0443611133 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= 568 RedAO= T EigKep= 2.62D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.56D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.40962819903 -1777.59331283867 -0.183684639638 -1777.87529902859 -0.281986189928 -1777.89617353916 -0.020874510567 -1777.91259542592 -0.016421886755 -1777.91323973664 -0.000644310720 -1777.91333058541 -0.000090848773 -1777.91333954569 -0.000008960284 -1777.91334015346 -0.000000607769 -1777.91334023562 -0.000000082156 -1777.91334024115 -0.000000005527 -1777.91334024267 -0.000000001523 -1777.91334024303 -0.000000000365 -1777.91334024295 0.000000000080 -1777.91334024305 -0.000000000094 -1777.91334024287 0.000000000178 -1777.91334024 16 1.772932004372e+03 -8.232453299868e+03 2.658108753440e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. 5.17670182e-01 8.94073627e-01 -1.24152735e-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 17 17 8 8 7 7 7 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 -0.000273145 0.009580891 -0.011816416 0.010678675 -0.009849728 -0.002104717 -0.001361545 0.007357135 -0.012454763 0.001608312 -0.003926785 0.014622939 0.009645619 -0.004791160 -0.006460931 0.002120126 -0.005470697 0.018720008 -0.010957917 0.009710726 -0.005266094 0.012460101 -0.000089855 0.000743008 -0.008870993 -0.005272906 -0.001193045 -0.011634025 -0.001491058 0.001929736 0.008672865 0.000872457 -0.000009021 -0.000058527 -0.000437917 0.001279189 -0.000668895 0.002301453 -0.002425186 -0.003870380 -0.001209305 0.000245626 0.001250785 -0.003167588 0.003289694 -0.002116129 -0.001135310 0.005228463 0.002966520 -0.000416300 -0.004356474 -0.000026969 -0.003096785 0.004534571 0.004847529 0.000221270 -0.016681818 -0.004508579 0.004310159 0.000660608 -0.012225400 0.008160466 0.010603874 0.001494133 -0.000031724 0.000259751 0.001372686 0.001426582 -0.000311495 0.000757033 -0.000648390 0.000434091 -0.001013521 -0.000729551 -0.001154230 -0.001121577 -0.001384372 0.000922953 0.001542899 -0.000122800 -0.001047838 0.001381303 0.000781111 0.000721838 0.000526085 -0.002255227 -0.000633631 -0.000030980 0.000124072 0.002185614 -0.001656814 0.001025219 -0.001337823 -0.001721922 0.001332865 0.000244871 0.000339503 -0.000008573 -0.000504584 0.000581846 -0.000925507 0.000475993 0.000229227 -0.000921646 0.000097431 -0.000357932 0.000178776 0.000557806 0.018720008 0.005282711 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.91764851511 -1777.91764939877 -0.000000883667 -1777.91764938894 0.000000009836 -1777.91764941091 -0.000000021973 -1777.91764941172 -0.000000000806 -1777.91764941197 -0.000000000249 -1777.91764941202 -0.000000000053 -1777.91764941218 -0.000000000155 -1777.91764941208 0.000000000097 -1777.91764941 9 1.772271286062e+03 -8.197037617686e+03 2.640814488760e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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) PT84310.400S Tue Aug 17 17:34:45 2021 4.06117409e-01 9.25554320e-01 -1.42585829e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9176494 2.601E-9 6.823E-6 4.3684525,-5.9569094,1.5884569,8.2164654,0.4267444,-3.5809479 C01 [X(C14H15Cl2N3O2)] -0.2943982 -0.9642227 -0.159741 0.000002496 0.000003850 -0.000005245 0.000007180 -0.000006382 -0.000000412 0.000005489 -0.000007054 0.000008164 0.000008202 0.000000273 -0.000014295 -0.000000022 0.000004840 -0.000012356 -0.000021935 0.000001556 -0.000003914 0.000000156 -0.000006451 0.000004899 -0.000001592 -0.000002705 0.000010008 -0.000003991 0.000009002 0.000015758 -0.000004922 -0.000001408 -0.000019090 -0.000019189 0.000005204 0.000000787 -0.000008665 0.000015544 -0.000003552 0.000003574 -0.000004838 0.000000968 0.000007125 0.000000477 -0.000000294 -0.000003465 -0.000008694 0.000013152 0.000004181 -0.000004795 -0.000000495 0.000011178 0.000000269 -0.000016761 0.000007225 -0.000003698 0.000000457 0.000012583 -0.000010034 0.000014404 -0.000012710 0.000006752 0.000006996 0.000016584 0.000002391 -0.000001373 -0.000001348 -0.000001840 -0.000003708 -0.000003927 -0.000002630 0.000001992 -0.000002556 0.000002811 0.000003844 0.000004597 0.000000536 0.000000853 0.000008742 0.000003362 -0.000002057 -0.000002335 0.000000127 0.000000715 -0.000000932 0.000002056 -0.000001649 -0.000001467 -0.000000086 -0.000000418 -0.000003155 -0.000001060 -0.000000351 -0.000003071 0.000000559 -0.000000424 0.000002781 -0.000001203 0.000001823 -0.000000876 -0.000000303 0.000003710 -0.000002380 0.000000015 -0.000000305 -0.000001764 0.000003048 -0.000003571 -0.000001790 0.000000509 0.000001739 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ09 PAULAPLA Optimization etaconazole_RS CONF14 gas EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RS CONF14 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/etaconazole_RS/gas/CONF14/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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7624 1.7549 1.4167 1.4403 1.4203 1.4308 1.3599 1.4486 1.3525 1.3222 1.3204 1.3641 1.547 1.5326 1.5255 1.5183 1.0988 1.0958 1.0899 1.0887 1.0885 1.4019 1.3988 1.5323 1.0939 1.0942 1.0944 1.0941 1.092 1.3932 1.3901 1.0813 1.3891 1.081 1.3895 1.082 1.078 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 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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.5539 108.491 121.7554 109.4768 128.384 102.4723 102.6855 106.9464 108.686 112.0792 109.236 109.2151 110.5795 101.4536 109.2942 108.811 116.0569 110.0117 110.6689 102.9228 110.2725 108.0445 111.5691 113.9175 109.839 111.4053 108.9891 108.0248 109.9213 108.8615 109.6034 123.4589 119.2655 117.2673 112.1953 108.2389 108.4196 110.2338 110.4805 107.1058 111.363 111.5339 110.7128 107.8617 107.7334 107.4568 122.4232 115.9161 121.6607 122.1818 118.0907 119.7259 119.0912 120.2176 120.6912 118.7876 120.8299 120.3823 110.3587 122.575 127.0617 119.1248 119.8691 121.006 115.0038 121.675 123.3182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 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178.3027 57.3848 -62.6763 50.2814 -130.7932 168.6068 -12.4678 -71.1586 107.7667 -33.4861 84.7404 -150.1927 -151.8028 -33.5762 91.4907 81.5968 -160.1766 -35.1097 179.4344 57.5817 -58.2778 -66.6512 171.4961 55.6366 59.6191 -62.2335 -178.0931 -0.1944 179.8021 -179.1397 0.8568 -179.5792 0.8786 -0.5879 179.8699 -58.0978 62.4601 -177.9369 62.609 -176.8331 -57.2301 -179.2071 -58.6491 60.9539 179.4782 -0.5537 -0.5185 179.4496 -0.0158 -179.845 179.5191 -0.3101 179.9687 -0.1222 0.0008 179.9099 -179.7084 0.3832 0.1217 -179.7867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00236 0.00333 0.00366 0.00399 0.00540 0.00664 0.00823 0.00884 0.01320 0.01743 0.01787 0.02115 0.02290 0.02422 0.02502 0.02720 0.03035 0.03558 0.03676 0.03680 0.03775 0.03937 0.04267 0.04398 0.04579 0.04592 0.04741 0.05160 0.05252 0.05785 0.06026 0.06944 0.07239 0.07248 0.08252 0.09105 0.09412 0.10116 0.10447 0.10805 0.11086 0.11335 0.11567 0.11616 0.11798 0.12167 0.12276 0.13123 0.14003 0.15243 0.15901 0.16102 0.16125 0.17426 0.18407 0.19345 0.19496 0.20179 0.21358 0.21695 0.21972 0.23351 0.24365 0.24670 0.24770 0.25602 0.25835 0.26290 0.28568 0.28874 0.30152 0.30457 0.31363 0.31785 0.32783 0.32972 0.33086 0.33274 0.33342 0.33773 0.34233 0.34260 0.34401 0.34974 0.35344 0.36101 0.36337 0.36484 0.36736 0.37069 0.37246 0.38241 0.40021 0.41235 0.42789 0.45200 0.45764 0.46357 0.50334 0.50879 0.53183 0.60033 Angle between quadratic step and forces= 73.06 degrees. 1 2 0.00041403 0.00000008 0.00000005 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 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 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 3.33038 3.31623 2.67716 2.72171 2.68397 2.70390 2.56991 2.73737 2.55589 2.49860 2.49526 2.57784 2.92346 2.89622 2.88286 2.86909 2.07647 2.07082 2.05969 2.05730 2.05704 2.64915 2.64341 2.89562 2.06709 2.06776 2.06814 2.06749 2.06358 2.63281 2.62696 2.04340 2.62497 2.04285 2.62585 2.04463 2.03713 2.03953 1.89462 1.89353 2.12503 1.91073 2.24072 1.78848 1.79220 1.86657 1.89693 1.95615 1.90653 1.90616 1.92998 1.77070 1.90754 1.89911 2.02557 1.92007 1.93154 1.79634 1.92462 1.88573 1.94725 1.98824 1.91705 1.94439 1.90222 1.88539 1.91849 1.89999 1.91294 2.15476 2.08158 2.04670 1.95818 1.88913 1.89228 1.92394 1.92825 1.86935 1.94365 1.94663 1.93230 1.88254 1.88030 1.87547 2.13669 2.02312 2.12338 2.13248 2.06107 2.08961 2.07853 2.09819 2.10646 2.07324 2.10888 2.10107 1.92612 2.13934 2.21765 2.07912 2.09211 2.11195 2.00720 2.12363 2.15231 -0.24579 -2.30207 1.84271 0.51295 2.66108 -1.51109 -0.15443 1.89555 -2.27481 0.46257 -1.61669 2.57114 -3.03636 -0.00914 1.63966 -2.52362 -0.44634 -1.36424 0.75567 2.83295 0.00946 -3.11946 3.02693 -0.10198 0.00621 -3.12486 -0.00521 3.12299 -0.00081 3.13007 0.95780 -1.15261 3.03511 -1.07295 3.09982 1.00436 3.11197 1.00155 -1.09391 0.87758 -2.28277 2.94274 -0.21760 -1.24195 1.88088 -0.58444 1.47900 -2.62136 -2.64946 -0.58602 1.59681 1.42413 -2.79561 -0.61278 3.13172 1.00499 -1.01714 -1.16328 2.99317 0.97104 1.04055 -1.08618 -3.10831 -0.00339 3.13814 -3.12658 0.01495 -3.13425 0.01533 -0.01026 3.13932 -1.01400 1.09014 -3.10558 1.09273 -3.08632 -0.99885 -3.12775 -1.02362 1.06385 3.13249 -0.00966 -0.00905 3.13199 -0.00028 -3.13889 3.13320 -0.00541 3.14105 -0.00213 0.00001 3.14002 -3.13650 0.00669 0.00212 -3.13787 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -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 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00000 0.00001 -0.00007 0.00003 0.00002 -0.00004 -0.00005 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00006 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00007 0.00001 0.00004 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00009 0.00000 -0.00005 0.00004 0.00002 -0.00002 -0.00001 0.00003 -0.00005 -0.00000 0.00002 -0.00002 0.00003 0.00004 -0.00006 0.00008 -0.00005 0.00007 -0.00004 0.00005 -0.00010 0.00003 0.00001 -0.00004 0.00000 0.00002 0.00002 -0.00003 -0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00000 -0.00005 0.00005 0.00002 0.00002 -0.00004 -0.00004 0.00002 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00005 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00045 0.00035 0.00044 -0.00034 -0.00032 -0.00038 -0.00036 -0.00034 -0.00035 0.00015 0.00011 0.00019 -0.00018 -0.00005 -0.00040 -0.00044 -0.00055 -0.00055 -0.00059 -0.00070 0.00002 -0.00002 0.00016 0.00012 0.00007 -0.00001 0.00002 0.00006 -0.00006 0.00002 -0.00010 -0.00005 0.00006 -0.00013 -0.00008 0.00004 -0.00015 -0.00011 0.00001 -0.00010 -0.00009 -0.00011 -0.00010 -0.00003 -0.00002 0.00013 0.00016 0.00013 0.00009 0.00012 0.00010 0.00013 0.00017 0.00014 -0.00001 0.00001 0.00001 0.00004 0.00006 0.00006 0.00003 0.00005 0.00005 0.00006 0.00003 0.00006 0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00007 -0.00005 -0.00006 -0.00007 -0.00005 -0.00006 -0.00010 -0.00008 -0.00010 -0.00003 -0.00002 -0.00000 0.00001 0.00000 0.00004 0.00001 0.00005 -0.00000 -0.00002 -0.00002 -0.00004 0.00000 0.00002 -0.00004 -0.00002 0.00005 0.00005 0.00000 0.00001 -0.00007 0.00003 0.00002 -0.00004 -0.00005 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00006 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00007 0.00001 0.00004 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00009 0.00000 -0.00005 0.00004 0.00002 -0.00002 -0.00001 0.00003 -0.00005 -0.00000 0.00002 -0.00002 0.00003 0.00004 -0.00006 0.00008 -0.00005 0.00007 -0.00004 0.00005 -0.00010 0.00003 0.00001 -0.00004 0.00000 0.00002 0.00002 -0.00003 -0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00000 -0.00005 0.00005 0.00002 0.00002 -0.00004 -0.00004 0.00002 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00005 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00045 0.00035 0.00044 -0.00034 -0.00032 -0.00038 -0.00036 -0.00034 -0.00035 0.00015 0.00011 0.00019 -0.00018 -0.00005 -0.00040 -0.00044 -0.00055 -0.00055 -0.00059 -0.00070 0.00002 -0.00002 0.00016 0.00012 0.00007 -0.00001 0.00002 0.00006 -0.00006 0.00002 -0.00010 -0.00005 0.00006 -0.00013 -0.00008 0.00004 -0.00015 -0.00011 0.00001 -0.00010 -0.00009 -0.00011 -0.00010 -0.00003 -0.00002 0.00013 0.00016 0.00013 0.00009 0.00012 0.00010 0.00013 0.00017 0.00014 -0.00001 0.00001 0.00001 0.00004 0.00006 0.00006 0.00003 0.00005 0.00005 0.00006 0.00003 0.00006 0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00007 -0.00005 -0.00006 -0.00007 -0.00005 -0.00006 -0.00010 -0.00008 -0.00010 -0.00003 -0.00002 -0.00000 0.00001 0.00000 0.00004 0.00001 0.00005 -0.00000 -0.00002 -0.00002 -0.00004 0.00000 0.00002 -0.00004 -0.00002 3.33042 3.31628 2.67716 2.72173 2.68390 2.70393 2.56993 2.73733 2.55584 2.49858 2.49527 2.57782 2.92348 2.89623 2.88280 2.86910 2.07648 2.07081 2.05969 2.05731 2.05705 2.64915 2.64343 2.89562 2.06709 2.06777 2.06814 2.06750 2.06359 2.63282 2.62696 2.04340 2.62498 2.04284 2.62583 2.04462 2.03714 2.03954 1.89469 1.89354 2.12507 1.91073 2.24070 1.78848 1.79220 1.86656 1.89691 1.95614 1.90662 1.90617 1.92992 1.77074 1.90756 1.89909 2.02556 1.92010 1.93149 1.79634 1.92464 1.88571 1.94728 1.98828 1.91699 1.94446 1.90217 1.88546 1.91844 1.90004 1.91284 2.15480 2.08159 2.04666 1.95818 1.88914 1.89230 1.92391 1.92825 1.86933 1.94366 1.94667 1.93231 1.88253 1.88029 1.87545 2.13669 2.02307 2.12343 2.13249 2.06109 2.08957 2.07850 2.09821 2.10647 2.07323 2.10886 2.10109 1.92613 2.13938 2.21760 2.07912 2.09210 2.11197 2.00720 2.12363 2.15231 -0.24534 -2.30171 1.84315 0.51261 2.66075 -1.51147 -0.15479 1.89521 -2.27516 0.46272 -1.61658 2.57133 -3.03654 -0.00920 1.63926 -2.52405 -0.44689 -1.36478 0.75508 2.83225 0.00948 -3.11947 3.02709 -0.10186 0.00629 -3.12487 -0.00519 3.12305 -0.00087 3.13009 0.95771 -1.15267 3.03518 -1.07307 3.09974 1.00440 3.11181 1.00144 -1.09390 0.87748 -2.28286 2.94263 -0.21771 -1.24198 1.88086 -0.58432 1.47916 -2.62122 -2.64937 -0.58589 1.59691 1.42427 -2.79544 -0.61264 3.13171 1.00500 -1.01713 -1.16324 2.99323 0.97110 1.04058 -1.08613 -3.10826 -0.00333 3.13817 -3.12652 0.01498 -3.13428 0.01529 -0.01028 3.13929 -1.01407 1.09008 -3.10565 1.09267 -3.08637 -0.99891 -3.12786 -1.02370 1.06375 3.13245 -0.00968 -0.00905 3.13200 -0.00027 -3.13885 3.13321 -0.00536 3.14104 -0.00215 -0.00000 3.13998 -3.13650 0.00671 0.00209 -3.13789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001721 0.000414 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.395569e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7624 1.7549 1.4167 1.4403 1.4203 1.4308 1.3599 1.4486 1.3525 1.3222 1.3204 1.3641 1.547 1.5326 1.5255 1.5183 1.0988 1.0958 1.0899 1.0887 1.0885 1.4019 1.3988 1.5323 1.0939 1.0942 1.0944 1.0941 1.092 1.3932 1.3901 1.0813 1.3891 1.081 1.3895 1.082 1.078 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 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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.5539 108.491 121.7554 109.4768 128.384 102.4723 102.6855 106.9464 108.686 112.0792 109.236 109.2151 110.5795 101.4536 109.2942 108.811 116.0569 110.0117 110.6689 102.9228 110.2725 108.0445 111.5691 113.9175 109.839 111.4053 108.9891 108.0248 109.9213 108.8615 109.6034 123.4589 119.2655 117.2673 112.1953 108.2389 108.4196 110.2338 110.4805 107.1058 111.363 111.5339 110.7128 107.8617 107.7334 107.4568 122.4232 115.9161 121.6607 122.1818 118.0907 119.7259 119.0912 120.2176 120.6912 118.7876 120.8299 120.3823 110.3587 122.575 127.0617 119.1248 119.8691 121.006 115.0038 121.675 123.3182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -14.0827 -131.8988 105.5794 29.3899 152.4684 -86.5791 -8.848 108.6072 -130.3369 26.5034 -92.6293 147.3154 -173.9706 -0.5238 93.9456 -144.5926 -25.5733 -78.165 43.2968 162.3161 0.5418 -178.7317 173.4305 -5.843 0.3561 -179.0413 -0.2988 178.934 -0.0464 179.3399 54.8781 -66.0397 173.8992 -61.4752 177.6069 57.5458 178.3027 57.3848 -62.6763 50.2814 -130.7932 168.6068 -12.4678 -71.1586 107.7667 -33.4861 84.7404 -150.1927 -151.8028 -33.5762 91.4907 81.5968 -160.1766 -35.1097 179.4344 57.5817 -58.2778 -66.6512 171.4961 55.6366 59.6191 -62.2335 -178.0931 -0.1944 179.8021 -179.1397 0.8568 -179.5792 0.8786 -0.5879 179.8699 -58.0978 62.4601 -177.9369 62.609 -176.8331 -57.2301 -179.2071 -58.6491 60.9539 179.4782 -0.5537 -0.5185 179.4496 -0.0158 -179.845 179.5191 -0.3101 179.9687 -0.1222 0.0008 179.9099 -179.7084 0.3832 0.1217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 589 A 568 A 568 910 589 85 85 2006.0785545642 36 36 36 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 -0.0443611133 0.000000 5.379778 0.000000 3.042278 6.776321 0.000000 4.586149 6.662735 2.279742 0.000000 4.454307 8.221170 2.817103 2.891339 0.000000 5.744235 9.014968 3.840482 3.177947 1.359939 0.000000 5.977922 10.271377 4.041306 4.483524 2.194422 2.265794 0.000000 3.198620 6.091202 1.416692 1.420293 2.475344 3.329822 4.308925 0.000000 4.340961 7.436723 1.440268 2.313203 3.611352 4.276450 4.393890 2.319461 0.000000 5.204451 7.727811 2.296577 1.430842 3.255477 3.454761 4.157289 2.313785 1.525542 0.000000 3.429838 6.797613 2.409284 2.420397 1.448553 2.453829 3.600842 1.547027 3.507762 3.304868 0.000000 2.778572 4.559350 2.447083 2.408102 3.818516 4.672134 5.777607 1.532615 3.306168 3.483598 2.531609 0.000000 5.092243 8.766816 2.413408 3.670216 4.171397 4.810268 4.190006 3.604944 1.518259 2.582093 4.468438 4.688823 0.000000 6.513361 9.688749 3.786573 4.500249 5.402208 5.774649 5.177694 4.805313 2.531940 3.163444 5.775581 5.820334 1.532296 0.000000 1.762359 4.011829 3.030425 3.732456 4.560232 5.625751 6.441238 2.585205 4.105518 4.650001 3.238820 1.401871 5.284566 6.529905 0.000000 4.047733 4.013743 3.586449 2.700934 4.748149 5.313678 6.750754 2.530166 4.066042 3.896520 3.504880 1.398833 5.562832 6.456897 2.391400 0.000000 2.682019 2.716980 4.359817 4.835299 5.885225 6.890013 7.820565 3.865631 5.295494 5.814788 4.504878 2.440623 6.504454 7.654440 1.393221 2.774676 0.000000 4.542420 2.727488 4.768544 4.083130 6.031504 6.632086 8.078126 3.828972 5.266420 5.225678 4.700219 2.441426 6.736482 7.593466 2.782379 1.390128 2.418454 0.000000 4.664831 9.078374 3.001152 3.792581 1.352519 2.214793 1.320436 3.272865 3.704441 3.715292 2.522033 4.653996 3.757673 5.027657 5.189070 5.749924 6.566557 7.021307 0.000000 3.986610 1.754871 5.064477 4.959719 6.500527 7.310442 8.533745 4.336363 5.772576 6.039518 5.095161 2.804514 7.130995 8.117427 2.398432 2.392422 1.389076 1.389538 7.356710 0.000000 6.464918 10.171703 4.389194 4.106967 2.091489 1.322204 1.364133 4.258827 4.645851 3.955970 3.484859 5.714460 4.764234 5.607497 6.593381 6.457979 7.922327 7.806151 2.096548 8.442082 0.000000 4.460393 6.905180 2.074220 2.743250 4.564671 5.238043 5.489697 2.785792 1.098821 2.163790 4.207112 3.286958 2.165693 2.787376 3.999913 3.841991 4.989366 4.865561 4.748167 5.346818 5.703642 0.000000 5.702502 8.643929 2.769645 2.081994 2.842337 2.780974 3.296955 2.847822 2.181113 1.095828 3.365367 4.239191 2.705251 3.259177 5.366032 4.753709 6.617061 6.125029 3.150674 6.924169 3.023900 3.065062 0.000000 6.062664 7.963463 3.240981 2.049740 4.270537 4.275015 5.071130 3.187733 2.205331 1.089942 4.274643 4.090584 3.140623 3.229083 5.315508 4.180889 6.338557 5.412617 4.760357 6.364911 4.747267 2.422280 1.788719 0.000000 2.714843 6.644845 2.712687 3.358739 2.076006 3.268076 3.984174 2.173989 4.048618 4.177757 1.088677 2.749282 4.878397 6.309090 2.953856 3.913112 4.187921 4.917670 2.752905 5.015208 4.137456 4.683408 4.271938 5.180674 0.000000 4.117862 6.657966 3.338704 2.641752 2.063742 2.550440 4.233006 2.160328 4.292588 3.788842 1.088537 2.775805 5.378738 6.580595 3.597844 3.374336 4.668206 4.493719 3.343390 5.028554 3.793930 4.903349 3.856827 4.611769 1.779137 0.000000 4.729767 8.680706 2.621501 4.371816 4.690086 5.535616 4.732321 3.996037 2.131010 3.489759 4.847695 4.873213 1.093858 2.168831 5.182450 5.873975 6.342411 6.927084 4.144250 7.114992 5.497937 2.489318 3.710181 4.077006 5.031798 5.841465 0.000000 5.283437 9.338251 2.629961 3.821257 3.589386 4.161576 3.192759 3.719777 2.133604 2.787757 4.210857 5.020704 1.094213 2.172216 5.638336 5.981616 6.953463 7.238164 2.942866 7.645343 3.897815 3.055983 2.488068 3.517590 4.620271 5.138873 1.760097 0.000000 6.649493 9.341276 4.111292 4.763954 6.109903 6.537881 6.147074 5.087893 2.788041 3.529688 6.264652 5.858038 2.183445 1.094414 6.519085 6.362555 7.502839 7.368572 5.864205 7.873905 6.520717 2.594530 3.910827 3.381451 6.779159 7.032817 2.542135 3.087488 0.000000 7.074057 10.002737 4.141440 4.310921 5.326466 5.440167 5.048133 4.909525 2.824194 2.885176 5.811456 6.022583 2.185315 1.094069 6.921677 6.512755 8.064275 7.713580 5.085449 8.402411 5.244509 3.184919 2.810632 2.742407 6.499728 6.492172 3.085644 2.523525 1.768967 0.000000 7.157115 10.631790 4.581313 5.495920 6.033452 6.406384 5.450289 5.706367 3.478463 4.157107 6.547791 6.762719 2.173480 1.092000 7.374388 7.484303 8.517883 8.616015 5.442342 9.069550 6.040722 3.777386 4.083078 4.269925 7.003299 7.409824 2.497454 2.524613 1.765852 1.762456 0.000000 4.909044 4.870137 3.818423 2.272208 4.685549 4.986283 6.602021 2.684747 4.018676 3.469501 3.647073 2.133177 5.531190 6.258670 3.368073 1.081319 3.855971 2.142989 5.765578 3.374643 6.132208 3.862486 4.294995 3.570796 4.310777 3.389033 6.028647 5.912215 6.195912 6.137773 7.322303 0.000000 2.784721 2.859351 5.053079 5.813128 6.593629 7.687477 8.446450 4.734385 6.054263 6.723330 5.249383 3.416305 7.130718 8.323577 2.150744 3.855697 1.081030 3.399214 7.152227 2.151988 8.665133 5.742362 7.494440 7.290889 4.748303 5.476929 6.823856 7.573341 8.158743 8.829152 9.115629 4.936981 0.000000 5.624068 2.871648 5.674878 4.683053 6.828276 7.277996 8.870817 4.685308 6.013960 5.806834 5.548561 3.420382 7.508285 8.229056 3.864346 2.155172 3.397947 1.081971 7.885964 2.149943 8.480492 5.555296 6.716306 5.822922 5.862923 5.214563 7.772157 8.037840 7.943607 8.259685 9.283077 2.480826 4.292295 0.000000 4.059507 8.897877 2.827076 4.231015 2.135743 3.239225 2.149738 3.420970 3.700345 4.127068 2.843338 4.637232 3.601768 5.007177 4.904377 5.886036 6.267961 7.069730 1.078002 7.216855 3.154653 4.660511 3.756041 5.196779 2.720793 3.822791 3.697829 2.878985 5.783521 5.291847 5.340256 6.076994 6.723744 8.015817 0.000000 7.536018 11.070485 5.361519 4.844187 3.132034 2.100408 2.154783 5.197899 5.448365 4.599623 4.472928 6.645258 5.488073 6.116776 7.598115 7.271640 8.907890 8.625131 3.137674 9.350335 1.079273 6.487521 3.583066 5.227210 5.171285 4.644485 6.298025 4.606976 7.059914 5.602959 6.485950 6.830920 9.683947 9.223112 4.167519 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4820070 0.1466810 0.1401185 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= 568 RedAO= T EigKep= 2.62D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.56D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91764941204 -1777.91764941 1 1.772271285650e+03 -8.197037619130e+03 2.640814490617e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 108 IRICut= 270 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.22% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.53D+02 6.13D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 6.04D+01 1.15D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 5.93D-01 5.35D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.63D-03 4.08D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 8.35D-06 2.87D-04. 101 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.63D-08 1.28D-05. 46 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.39D-11 3.02D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.29D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 690 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.889 0.278 160.395 -5.778 -5.825 194.672 377.102 2.653 228.507 -9.348 -13.743 339.819 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT73783.300S Tue Aug 17 18:26:17 2021 4.06117180e-01 9.25554326e-01 -1.42585771e-01 2.81889184e+02 2.77753762e-01 1.60394562e+02 -5.77821961e+00 -5.82490302e+00 1.94672353e+02 -2.0509 -0.0021 -0.0015 0.0013 0.6325 2.9866 28.1701 29.6822 49.0154 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1643 29.6809 49.0136 57.8635 76.7994 94.2643 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-0.0187348 -0.240995 0.2114321 -0.0760317 0.2045489 -0.3736169 0.112661 -0.053719 0.0962419 -0.1123832 -0.2709146 0.1212446 0.0697771 0.1316664 -0.1533339 -0.1084288 0.0666327 -0.0914843 -0.0583552 0.4353302 -0.4193248 0.004216 -0.302851 0.4114785 0.025582 0.0848968 -0.1184996 0.0864735 0.7593686 -0.6801342 -0.1462634 -0.6998057 0.6631543 0.0472115 -0.1412729 0.0404399 0.1302495 0.115523 -0.0697174 -0.0163526 -0.1129871 0.0528282 -0.024369 -0.0374376 0.0609932 0.5234123 -0.0238693 0.0157043 -0.0085934 -0.0401056 -0.174051 -0.0521646 0.0015713 -0.0411092 -0.0056008 -0.0747977 0.073026 0.0201286 0.1225701 -0.0548059 -0.0393138 -0.0050698 -0.0008646 0.0236943 -0.0189173 -0.0414043 0.0305545 -0.0971973 -0.0386613 0.0686857 0.0596083 0.0335996 0.0405396 0.0010478 0.0409605 0.0314196 -0.0305214 0.0356864 0.0349361 0.059521 0.0507457 0.0335455 0.019407 0.0556873 -0.0007725 0.0041482 0.0400438 0.0006408 -0.0789604 0.0092847 0.0197981 -0.0024166 -0.0129083 0.054356 0.0050896 0.0584682 -0.0079753 0.0154141 0.0047839 -0.1182341 0.012153 -0.0110368 0.0070558 -0.0032595 -0.0899123 -0.0190524 0.0016021 -0.0483281 0.0324682 0.0375148 0.0346112 0.0134823 -0.0453083 -0.1446066 -0.0475598 0.0138117 -0.0392231 0.0566991 0.0423621 -0.0162042 0.020354 -0.0138179 0.0466237 -0.0274128 0.0782022 -0.0066533 -0.1276558 -0.0996582 0.0295746 -0.0799794 0.0606705 0.0359904 0.0547401 -0.1035935 0.0436714 0.0106209 0.119728 -0.0134357 0.0400324 -0.0276712 0.1034395 0.0190464 0.0447681 0.0145757 0.0404875 0.0808309 0.0228429 0.0405518 0.0230033 0.101767 0.0164225 0.0458126 0.0137075 0.0538735 0.088738 0.0458909 0.0009193 0.0489331 0.0418235 0.0638536 -0.0016561 0.0648034 0.0512558 0.1003603 0.0322194 0.0186411 0.031595 0.1561669 -0.0233643 0.0308298 -0.0333336 0.0349978 0.0726914 0.0584836 0.0449625 0.0421293 0.1072429 -0.0242542 0.0373116 -0.0243102 0.021068 231.0387413|-57.6378827|216.5750681|-13.4334017|-6.3527636|189.3422902 0.000002495 0.000003856 -0.000005246 0.000007184 -0.000006390 -0.000000406 0.000005485 -0.000007055 0.000008162 0.000008197 0.000000272 -0.000014308 -0.000000023 0.000004839 -0.000012350 -0.000021937 0.000001555 -0.000003925 0.000000153 -0.000006448 0.000004907 -0.000001579 -0.000002697 0.000010014 -0.000003985 0.000008991 0.000015753 -0.000004919 -0.000001410 -0.000019086 -0.000019171 0.000005199 0.000000778 -0.000008644 0.000015546 -0.000003598 0.000003572 -0.000004842 0.000000967 0.000007126 0.000000475 -0.000000294 -0.000003480 -0.000008729 0.000013218 0.000004164 -0.000004775 -0.000000494 0.000011173 0.000000269 -0.000016742 0.000007214 -0.000003686 0.000000454 0.000012586 -0.000010037 0.000014410 -0.000012703 0.000006769 0.000006965 0.000016583 0.000002393 -0.000001374 -0.000001348 -0.000001835 -0.000003706 -0.000003929 -0.000002630 0.000001990 -0.000002556 0.000002813 0.000003843 0.000004593 0.000000536 0.000000858 0.000008737 0.000003363 -0.000002064 -0.000002335 0.000000127 0.000000715 -0.000000932 0.000002059 -0.000001648 -0.000001467 -0.000000084 -0.000000418 -0.000003155 -0.000001060 -0.000000351 -0.000003071 0.000000560 -0.000000424 0.000002784 -0.000001205 0.000001820 -0.000000881 -0.000000305 0.000003720 -0.000002378 0.000000007 -0.000000298 -0.000001764 0.000003048 -0.000003575 -0.000001788 0.000000508 0.000001736 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 17-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF14/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 etaconazole_RS CONF14 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 589 A 568 A 568 910 589 85 85 2006.0785545642 36 36 36 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 -0.0443611133 0.000000 5.379778 0.000000 3.042278 6.776321 0.000000 4.586149 6.662735 2.279742 0.000000 4.454307 8.221170 2.817103 2.891339 0.000000 5.744235 9.014968 3.840482 3.177947 1.359939 0.000000 5.977922 10.271377 4.041306 4.483524 2.194422 2.265794 0.000000 3.198620 6.091202 1.416692 1.420293 2.475344 3.329822 4.308925 0.000000 4.340961 7.436723 1.440268 2.313203 3.611352 4.276450 4.393890 2.319461 0.000000 5.204451 7.727811 2.296577 1.430842 3.255477 3.454761 4.157289 2.313785 1.525542 0.000000 3.429838 6.797613 2.409284 2.420397 1.448553 2.453829 3.600842 1.547027 3.507762 3.304868 0.000000 2.778572 4.559350 2.447083 2.408102 3.818516 4.672134 5.777607 1.532615 3.306168 3.483598 2.531609 0.000000 5.092243 8.766816 2.413408 3.670216 4.171397 4.810268 4.190006 3.604944 1.518259 2.582093 4.468438 4.688823 0.000000 6.513361 9.688749 3.786573 4.500249 5.402208 5.774649 5.177694 4.805313 2.531940 3.163444 5.775581 5.820334 1.532296 0.000000 1.762359 4.011829 3.030425 3.732456 4.560232 5.625751 6.441238 2.585205 4.105518 4.650001 3.238820 1.401871 5.284566 6.529905 0.000000 4.047733 4.013743 3.586449 2.700934 4.748149 5.313678 6.750754 2.530166 4.066042 3.896520 3.504880 1.398833 5.562832 6.456897 2.391400 0.000000 2.682019 2.716980 4.359817 4.835299 5.885225 6.890013 7.820565 3.865631 5.295494 5.814788 4.504878 2.440623 6.504454 7.654440 1.393221 2.774676 0.000000 4.542420 2.727488 4.768544 4.083130 6.031504 6.632086 8.078126 3.828972 5.266420 5.225678 4.700219 2.441426 6.736482 7.593466 2.782379 1.390128 2.418454 0.000000 4.664831 9.078374 3.001152 3.792581 1.352519 2.214793 1.320436 3.272865 3.704441 3.715292 2.522033 4.653996 3.757673 5.027657 5.189070 5.749924 6.566557 7.021307 0.000000 3.986610 1.754871 5.064477 4.959719 6.500527 7.310442 8.533745 4.336363 5.772576 6.039518 5.095161 2.804514 7.130995 8.117427 2.398432 2.392422 1.389076 1.389538 7.356710 0.000000 6.464918 10.171703 4.389194 4.106967 2.091489 1.322204 1.364133 4.258827 4.645851 3.955970 3.484859 5.714460 4.764234 5.607497 6.593381 6.457979 7.922327 7.806151 2.096548 8.442082 0.000000 4.460393 6.905180 2.074220 2.743250 4.564671 5.238043 5.489697 2.785792 1.098821 2.163790 4.207112 3.286958 2.165693 2.787376 3.999913 3.841991 4.989366 4.865561 4.748167 5.346818 5.703642 0.000000 5.702502 8.643929 2.769645 2.081994 2.842337 2.780974 3.296955 2.847822 2.181113 1.095828 3.365367 4.239191 2.705251 3.259177 5.366032 4.753709 6.617061 6.125029 3.150674 6.924169 3.023900 3.065062 0.000000 6.062664 7.963463 3.240981 2.049740 4.270537 4.275015 5.071130 3.187733 2.205331 1.089942 4.274643 4.090584 3.140623 3.229083 5.315508 4.180889 6.338557 5.412617 4.760357 6.364911 4.747267 2.422280 1.788719 0.000000 2.714843 6.644845 2.712687 3.358739 2.076006 3.268076 3.984174 2.173989 4.048618 4.177757 1.088677 2.749282 4.878397 6.309090 2.953856 3.913112 4.187921 4.917670 2.752905 5.015208 4.137456 4.683408 4.271938 5.180674 0.000000 4.117862 6.657966 3.338704 2.641752 2.063742 2.550440 4.233006 2.160328 4.292588 3.788842 1.088537 2.775805 5.378738 6.580595 3.597844 3.374336 4.668206 4.493719 3.343390 5.028554 3.793930 4.903349 3.856827 4.611769 1.779137 0.000000 4.729767 8.680706 2.621501 4.371816 4.690086 5.535616 4.732321 3.996037 2.131010 3.489759 4.847695 4.873213 1.093858 2.168831 5.182450 5.873975 6.342411 6.927084 4.144250 7.114992 5.497937 2.489318 3.710181 4.077006 5.031798 5.841465 0.000000 5.283437 9.338251 2.629961 3.821257 3.589386 4.161576 3.192759 3.719777 2.133604 2.787757 4.210857 5.020704 1.094213 2.172216 5.638336 5.981616 6.953463 7.238164 2.942866 7.645343 3.897815 3.055983 2.488068 3.517590 4.620271 5.138873 1.760097 0.000000 6.649493 9.341276 4.111292 4.763954 6.109903 6.537881 6.147074 5.087893 2.788041 3.529688 6.264652 5.858038 2.183445 1.094414 6.519085 6.362555 7.502839 7.368572 5.864205 7.873905 6.520717 2.594530 3.910827 3.381451 6.779159 7.032817 2.542135 3.087488 0.000000 7.074057 10.002737 4.141440 4.310921 5.326466 5.440167 5.048133 4.909525 2.824194 2.885176 5.811456 6.022583 2.185315 1.094069 6.921677 6.512755 8.064275 7.713580 5.085449 8.402411 5.244509 3.184919 2.810632 2.742407 6.499728 6.492172 3.085644 2.523525 1.768967 0.000000 7.157115 10.631790 4.581313 5.495920 6.033452 6.406384 5.450289 5.706367 3.478463 4.157107 6.547791 6.762719 2.173480 1.092000 7.374388 7.484303 8.517883 8.616015 5.442342 9.069550 6.040722 3.777386 4.083078 4.269925 7.003299 7.409824 2.497454 2.524613 1.765852 1.762456 0.000000 4.909044 4.870137 3.818423 2.272208 4.685549 4.986283 6.602021 2.684747 4.018676 3.469501 3.647073 2.133177 5.531190 6.258670 3.368073 1.081319 3.855971 2.142989 5.765578 3.374643 6.132208 3.862486 4.294995 3.570796 4.310777 3.389033 6.028647 5.912215 6.195912 6.137773 7.322303 0.000000 2.784721 2.859351 5.053079 5.813128 6.593629 7.687477 8.446450 4.734385 6.054263 6.723330 5.249383 3.416305 7.130718 8.323577 2.150744 3.855697 1.081030 3.399214 7.152227 2.151988 8.665133 5.742362 7.494440 7.290889 4.748303 5.476929 6.823856 7.573341 8.158743 8.829152 9.115629 4.936981 0.000000 5.624068 2.871648 5.674878 4.683053 6.828276 7.277996 8.870817 4.685308 6.013960 5.806834 5.548561 3.420382 7.508285 8.229056 3.864346 2.155172 3.397947 1.081971 7.885964 2.149943 8.480492 5.555296 6.716306 5.822922 5.862923 5.214563 7.772157 8.037840 7.943607 8.259685 9.283077 2.480826 4.292295 0.000000 4.059507 8.897877 2.827076 4.231015 2.135743 3.239225 2.149738 3.420970 3.700345 4.127068 2.843338 4.637232 3.601768 5.007177 4.904377 5.886036 6.267961 7.069730 1.078002 7.216855 3.154653 4.660511 3.756041 5.196779 2.720793 3.822791 3.697829 2.878985 5.783521 5.291847 5.340256 6.076994 6.723744 8.015817 0.000000 7.536018 11.070485 5.361519 4.844187 3.132034 2.100408 2.154783 5.197899 5.448365 4.599623 4.472928 6.645258 5.488073 6.116776 7.598115 7.271640 8.907890 8.625131 3.137674 9.350335 1.079273 6.487521 3.583066 5.227210 5.171285 4.644485 6.298025 4.606976 7.059914 5.602959 6.485950 6.830920 9.683947 9.223112 4.167519 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4820070 0.1466810 0.1401185 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= 568 RedAO= T EigKep= 2.62D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.56D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91764941208 -1777.91764941 1 1.772271285881e+03 -8.197037617171e+03 2.640814488427e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. PT677.600S Tue Aug 17 18:26:50 2021 GINC-DEPAZ09 PAULAPLA 17-Aug-2021 0 Wavefunction etaconazole_RS CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9176494 RMSD=6.143e-09 Dipole=-0.2943981,-0.964223,-0.1597409 Quadrupole=4.3684524,-5.9569072,1.5884547,8.2164616,0.4267456,-3.5809504 PG=C01 [X(C14H15Cl2N3O2)] 0 1.4528270976 0.4641222815 -2.2141081253 0 4.1715944167 -3.7921383967 -0.3608508707 0 -1.1638715561 0.3742666536 -0.6648283429 0 -1.0937274493 -0.181577364 1.5450001566 0 -0.7788473179 2.6347854005 0.9715942219 0 -1.2689315104 2.9216492277 2.2072969788 0 -2.4739704346 3.9797126478 0.6066084536 0 -0.301022311 0.2619737519 0.4531602273 0 -2.3970714573 -0.3053818818 -0.3620591412 0 -2.4692248722 -0.1415194695 1.1529399525 0 0.2753911476 1.6606411701 0.7768412791 0 0.8297117983 -0.7434991921 0.2094930073 0 -3.5263390639 0.3269575751 -1.1557918261 0 -4.8721172996 -0.3570756954 -0.8932810364 0 1.6472427204 -0.7262921132 -0.9291853265 0 1.0909224398 -1.7251501714 1.1711914261 0 2.6680062041 -1.6569705616 -1.1106903459 0 2.1066509132 -2.6615269245 1.0164357233 0 -1.5177648894 3.271273593 0.0344755918 0 2.8866341251 -2.6189294053 -0.1327497507 0 -2.277272927 3.7319162004 1.9335465339 0 -2.2888099192 -1.3678443007 -0.6206336234 0 -2.9161695064 0.8189000186 1.4334294915 0 -2.9888957257 -0.9537913297 1.6610061393 0 0.9195775909 1.9933908666 -0.0352658796 0 0.8516090361 1.5991567404 1.6983105302 0 -3.2728703994 0.2679959689 -2.2182425753 0 -3.5793374805 1.3885579427 -0.895987172 0 -4.8311622449 -1.423599454 -1.1353387455 0 -5.1733403466 -0.2620293566 0.1542009347 0 -5.6591118727 0.0922858611 -1.5025243915 0 0.4696990949 -1.7492463849 2.0559234897 0 3.2788407482 -1.6276244282 -2.0021189657 0 2.2879919499 -3.4131123596 1.7733339641 0 -1.3244587115 3.1741394211 -1.0215955192 0 -2.8840626333 4.1652164643 2.7138586774 Gaussian 16 17-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF14/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 etaconazole_RS CONF14 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 589 A 568 A 568 910 589 85 85 2006.0785545642 36 36 36 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 -0.0443611133 0.000000 5.379778 0.000000 3.042278 6.776321 0.000000 4.586149 6.662735 2.279742 0.000000 4.454307 8.221170 2.817103 2.891339 0.000000 5.744235 9.014968 3.840482 3.177947 1.359939 0.000000 5.977922 10.271377 4.041306 4.483524 2.194422 2.265794 0.000000 3.198620 6.091202 1.416692 1.420293 2.475344 3.329822 4.308925 0.000000 4.340961 7.436723 1.440268 2.313203 3.611352 4.276450 4.393890 2.319461 0.000000 5.204451 7.727811 2.296577 1.430842 3.255477 3.454761 4.157289 2.313785 1.525542 0.000000 3.429838 6.797613 2.409284 2.420397 1.448553 2.453829 3.600842 1.547027 3.507762 3.304868 0.000000 2.778572 4.559350 2.447083 2.408102 3.818516 4.672134 5.777607 1.532615 3.306168 3.483598 2.531609 0.000000 5.092243 8.766816 2.413408 3.670216 4.171397 4.810268 4.190006 3.604944 1.518259 2.582093 4.468438 4.688823 0.000000 6.513361 9.688749 3.786573 4.500249 5.402208 5.774649 5.177694 4.805313 2.531940 3.163444 5.775581 5.820334 1.532296 0.000000 1.762359 4.011829 3.030425 3.732456 4.560232 5.625751 6.441238 2.585205 4.105518 4.650001 3.238820 1.401871 5.284566 6.529905 0.000000 4.047733 4.013743 3.586449 2.700934 4.748149 5.313678 6.750754 2.530166 4.066042 3.896520 3.504880 1.398833 5.562832 6.456897 2.391400 0.000000 2.682019 2.716980 4.359817 4.835299 5.885225 6.890013 7.820565 3.865631 5.295494 5.814788 4.504878 2.440623 6.504454 7.654440 1.393221 2.774676 0.000000 4.542420 2.727488 4.768544 4.083130 6.031504 6.632086 8.078126 3.828972 5.266420 5.225678 4.700219 2.441426 6.736482 7.593466 2.782379 1.390128 2.418454 0.000000 4.664831 9.078374 3.001152 3.792581 1.352519 2.214793 1.320436 3.272865 3.704441 3.715292 2.522033 4.653996 3.757673 5.027657 5.189070 5.749924 6.566557 7.021307 0.000000 3.986610 1.754871 5.064477 4.959719 6.500527 7.310442 8.533745 4.336363 5.772576 6.039518 5.095161 2.804514 7.130995 8.117427 2.398432 2.392422 1.389076 1.389538 7.356710 0.000000 6.464918 10.171703 4.389194 4.106967 2.091489 1.322204 1.364133 4.258827 4.645851 3.955970 3.484859 5.714460 4.764234 5.607497 6.593381 6.457979 7.922327 7.806151 2.096548 8.442082 0.000000 4.460393 6.905180 2.074220 2.743250 4.564671 5.238043 5.489697 2.785792 1.098821 2.163790 4.207112 3.286958 2.165693 2.787376 3.999913 3.841991 4.989366 4.865561 4.748167 5.346818 5.703642 0.000000 5.702502 8.643929 2.769645 2.081994 2.842337 2.780974 3.296955 2.847822 2.181113 1.095828 3.365367 4.239191 2.705251 3.259177 5.366032 4.753709 6.617061 6.125029 3.150674 6.924169 3.023900 3.065062 0.000000 6.062664 7.963463 3.240981 2.049740 4.270537 4.275015 5.071130 3.187733 2.205331 1.089942 4.274643 4.090584 3.140623 3.229083 5.315508 4.180889 6.338557 5.412617 4.760357 6.364911 4.747267 2.422280 1.788719 0.000000 2.714843 6.644845 2.712687 3.358739 2.076006 3.268076 3.984174 2.173989 4.048618 4.177757 1.088677 2.749282 4.878397 6.309090 2.953856 3.913112 4.187921 4.917670 2.752905 5.015208 4.137456 4.683408 4.271938 5.180674 0.000000 4.117862 6.657966 3.338704 2.641752 2.063742 2.550440 4.233006 2.160328 4.292588 3.788842 1.088537 2.775805 5.378738 6.580595 3.597844 3.374336 4.668206 4.493719 3.343390 5.028554 3.793930 4.903349 3.856827 4.611769 1.779137 0.000000 4.729767 8.680706 2.621501 4.371816 4.690086 5.535616 4.732321 3.996037 2.131010 3.489759 4.847695 4.873213 1.093858 2.168831 5.182450 5.873975 6.342411 6.927084 4.144250 7.114992 5.497937 2.489318 3.710181 4.077006 5.031798 5.841465 0.000000 5.283437 9.338251 2.629961 3.821257 3.589386 4.161576 3.192759 3.719777 2.133604 2.787757 4.210857 5.020704 1.094213 2.172216 5.638336 5.981616 6.953463 7.238164 2.942866 7.645343 3.897815 3.055983 2.488068 3.517590 4.620271 5.138873 1.760097 0.000000 6.649493 9.341276 4.111292 4.763954 6.109903 6.537881 6.147074 5.087893 2.788041 3.529688 6.264652 5.858038 2.183445 1.094414 6.519085 6.362555 7.502839 7.368572 5.864205 7.873905 6.520717 2.594530 3.910827 3.381451 6.779159 7.032817 2.542135 3.087488 0.000000 7.074057 10.002737 4.141440 4.310921 5.326466 5.440167 5.048133 4.909525 2.824194 2.885176 5.811456 6.022583 2.185315 1.094069 6.921677 6.512755 8.064275 7.713580 5.085449 8.402411 5.244509 3.184919 2.810632 2.742407 6.499728 6.492172 3.085644 2.523525 1.768967 0.000000 7.157115 10.631790 4.581313 5.495920 6.033452 6.406384 5.450289 5.706367 3.478463 4.157107 6.547791 6.762719 2.173480 1.092000 7.374388 7.484303 8.517883 8.616015 5.442342 9.069550 6.040722 3.777386 4.083078 4.269925 7.003299 7.409824 2.497454 2.524613 1.765852 1.762456 0.000000 4.909044 4.870137 3.818423 2.272208 4.685549 4.986283 6.602021 2.684747 4.018676 3.469501 3.647073 2.133177 5.531190 6.258670 3.368073 1.081319 3.855971 2.142989 5.765578 3.374643 6.132208 3.862486 4.294995 3.570796 4.310777 3.389033 6.028647 5.912215 6.195912 6.137773 7.322303 0.000000 2.784721 2.859351 5.053079 5.813128 6.593629 7.687477 8.446450 4.734385 6.054263 6.723330 5.249383 3.416305 7.130718 8.323577 2.150744 3.855697 1.081030 3.399214 7.152227 2.151988 8.665133 5.742362 7.494440 7.290889 4.748303 5.476929 6.823856 7.573341 8.158743 8.829152 9.115629 4.936981 0.000000 5.624068 2.871648 5.674878 4.683053 6.828276 7.277996 8.870817 4.685308 6.013960 5.806834 5.548561 3.420382 7.508285 8.229056 3.864346 2.155172 3.397947 1.081971 7.885964 2.149943 8.480492 5.555296 6.716306 5.822922 5.862923 5.214563 7.772157 8.037840 7.943607 8.259685 9.283077 2.480826 4.292295 0.000000 4.059507 8.897877 2.827076 4.231015 2.135743 3.239225 2.149738 3.420970 3.700345 4.127068 2.843338 4.637232 3.601768 5.007177 4.904377 5.886036 6.267961 7.069730 1.078002 7.216855 3.154653 4.660511 3.756041 5.196779 2.720793 3.822791 3.697829 2.878985 5.783521 5.291847 5.340256 6.076994 6.723744 8.015817 0.000000 7.536018 11.070485 5.361519 4.844187 3.132034 2.100408 2.154783 5.197899 5.448365 4.599623 4.472928 6.645258 5.488073 6.116776 7.598115 7.271640 8.907890 8.625131 3.137674 9.350335 1.079273 6.487521 3.583066 5.227210 5.171285 4.644485 6.298025 4.606976 7.059914 5.602959 6.485950 6.830920 9.683947 9.223112 4.167519 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4820070 0.1466810 0.1401185 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= 568 RedAO= T EigKep= 2.62D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.56D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91764941208 -1777.91764941 1 1.772271285881e+03 -8.197037617171e+03 2.640814488427e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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 4.9814 248.90 0.0037 0.000 82 86 0.10528 83 86 -0.40972 84 87 0.16576 85 86 0.10131 85 87 0.52307 -1777.73458749 2 Singlet-A 5.4045 229.41 0.0970 0.000 81 86 -0.10593 82 86 -0.16153 83 87 0.16417 84 86 -0.29308 85 86 0.57650 3 Singlet-A 5.5347 224.01 0.0144 0.000 81 86 0.15554 82 86 0.25551 83 86 0.12315 83 87 0.29725 84 86 0.37263 84 87 0.28594 85 86 0.20500 85 87 -0.13023 4 Singlet-A 5.5747 222.41 0.0450 0.000 81 86 -0.11859 81 87 0.15175 82 86 -0.18355 82 87 0.21940 83 86 -0.17530 84 86 -0.19286 84 87 0.48296 85 86 -0.18293 85 87 -0.19284 5 Singlet-A 5.7053 217.31 0.0069 0.000 80 86 0.11289 81 86 0.22413 82 86 0.42747 83 86 0.16436 83 87 -0.15067 84 86 -0.42323 84 87 0.10599 6 Singlet-A 5.7815 214.45 0.0072 0.000 81 87 0.25320 82 87 0.48207 83 87 0.24916 84 87 -0.27717 85 87 0.17302 7 Singlet-A 5.8020 213.69 0.0019 0.000 84 88 0.18314 85 88 0.60379 85 89 0.26714 8 Singlet-A 5.9123 209.71 0.0015 0.000 81 86 0.51124 81 88 -0.16682 81 89 0.20248 81 90 -0.10927 82 86 -0.26268 82 88 0.14011 82 89 -0.16352 9 Singlet-A 6.0660 204.39 0.0485 0.000 80 86 0.64383 80 87 0.10632 83 86 -0.17948 85 87 -0.11049 10 Singlet-A 6.0843 203.78 0.0071 0.000 80 86 -0.11388 81 86 -0.12031 81 87 0.53239 82 86 0.12483 82 87 -0.24784 83 88 0.24562 PT36924S Tue Aug 17 18:52:36 2021 GINC-DEPAZ09 PAULAPLA 17-Aug-2021 0 Electronic spectrum etaconazole_RS CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9176494 RMSD=5.447e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 1.4528270976 0.4641222815 -2.2141081253 0 4.1715944167 -3.7921383967 -0.3608508707 0 -1.1638715561 0.3742666536 -0.6648283429 0 -1.0937274493 -0.181577364 1.5450001566 0 -0.7788473179 2.6347854005 0.9715942219 0 -1.2689315104 2.9216492277 2.2072969788 0 -2.4739704346 3.9797126478 0.6066084536 0 -0.301022311 0.2619737519 0.4531602273 0 -2.3970714573 -0.3053818818 -0.3620591412 0 -2.4692248722 -0.1415194695 1.1529399525 0 0.2753911476 1.6606411701 0.7768412791 0 0.8297117983 -0.7434991921 0.2094930073 0 -3.5263390639 0.3269575751 -1.1557918261 0 -4.8721172996 -0.3570756954 -0.8932810364 0 1.6472427204 -0.7262921132 -0.9291853265 0 1.0909224398 -1.7251501714 1.1711914261 0 2.6680062041 -1.6569705616 -1.1106903459 0 2.1066509132 -2.6615269245 1.0164357233 0 -1.5177648894 3.271273593 0.0344755918 0 2.8866341251 -2.6189294053 -0.1327497507 0 -2.277272927 3.7319162004 1.9335465339 0 -2.2888099192 -1.3678443007 -0.6206336234 0 -2.9161695064 0.8189000186 1.4334294915 0 -2.9888957257 -0.9537913297 1.6610061393 0 0.9195775909 1.9933908666 -0.0352658796 0 0.8516090361 1.5991567404 1.6983105302 0 -3.2728703994 0.2679959689 -2.2182425753 0 -3.5793374805 1.3885579427 -0.895987172 0 -4.8311622449 -1.423599454 -1.1353387455 0 -5.1733403466 -0.2620293566 0.1542009347 0 -5.6591118727 0.0922858611 -1.5025243915 0 0.4696990949 -1.7492463849 2.0559234897 0 3.2788407482 -1.6276244282 -2.0021189657 0 2.2879919499 -3.4131123596 1.7733339641 0 -1.3244587115 3.1741394211 -1.0215955192 0 -2.8840626333 4.1652164643 2.7138586774 Gaussian 16 17-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF14/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 etaconazole_RS CONF14 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1096 A 970 A 970 1417 1096 85 85 2006.0785545642 36 36 36 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 -0.0443611133 0.000000 5.379778 0.000000 3.042278 6.776321 0.000000 4.586149 6.662735 2.279742 0.000000 4.454307 8.221170 2.817103 2.891339 0.000000 5.744235 9.014968 3.840482 3.177947 1.359939 0.000000 5.977922 10.271377 4.041306 4.483524 2.194422 2.265794 0.000000 3.198620 6.091202 1.416692 1.420293 2.475344 3.329822 4.308925 0.000000 4.340961 7.436723 1.440268 2.313203 3.611352 4.276450 4.393890 2.319461 0.000000 5.204451 7.727811 2.296577 1.430842 3.255477 3.454761 4.157289 2.313785 1.525542 0.000000 3.429838 6.797613 2.409284 2.420397 1.448553 2.453829 3.600842 1.547027 3.507762 3.304868 0.000000 2.778572 4.559350 2.447083 2.408102 3.818516 4.672134 5.777607 1.532615 3.306168 3.483598 2.531609 0.000000 5.092243 8.766816 2.413408 3.670216 4.171397 4.810268 4.190006 3.604944 1.518259 2.582093 4.468438 4.688823 0.000000 6.513361 9.688749 3.786573 4.500249 5.402208 5.774649 5.177694 4.805313 2.531940 3.163444 5.775581 5.820334 1.532296 0.000000 1.762359 4.011829 3.030425 3.732456 4.560232 5.625751 6.441238 2.585205 4.105518 4.650001 3.238820 1.401871 5.284566 6.529905 0.000000 4.047733 4.013743 3.586449 2.700934 4.748149 5.313678 6.750754 2.530166 4.066042 3.896520 3.504880 1.398833 5.562832 6.456897 2.391400 0.000000 2.682019 2.716980 4.359817 4.835299 5.885225 6.890013 7.820565 3.865631 5.295494 5.814788 4.504878 2.440623 6.504454 7.654440 1.393221 2.774676 0.000000 4.542420 2.727488 4.768544 4.083130 6.031504 6.632086 8.078126 3.828972 5.266420 5.225678 4.700219 2.441426 6.736482 7.593466 2.782379 1.390128 2.418454 0.000000 4.664831 9.078374 3.001152 3.792581 1.352519 2.214793 1.320436 3.272865 3.704441 3.715292 2.522033 4.653996 3.757673 5.027657 5.189070 5.749924 6.566557 7.021307 0.000000 3.986610 1.754871 5.064477 4.959719 6.500527 7.310442 8.533745 4.336363 5.772576 6.039518 5.095161 2.804514 7.130995 8.117427 2.398432 2.392422 1.389076 1.389538 7.356710 0.000000 6.464918 10.171703 4.389194 4.106967 2.091489 1.322204 1.364133 4.258827 4.645851 3.955970 3.484859 5.714460 4.764234 5.607497 6.593381 6.457979 7.922327 7.806151 2.096548 8.442082 0.000000 4.460393 6.905180 2.074220 2.743250 4.564671 5.238043 5.489697 2.785792 1.098821 2.163790 4.207112 3.286958 2.165693 2.787376 3.999913 3.841991 4.989366 4.865561 4.748167 5.346818 5.703642 0.000000 5.702502 8.643929 2.769645 2.081994 2.842337 2.780974 3.296955 2.847822 2.181113 1.095828 3.365367 4.239191 2.705251 3.259177 5.366032 4.753709 6.617061 6.125029 3.150674 6.924169 3.023900 3.065062 0.000000 6.062664 7.963463 3.240981 2.049740 4.270537 4.275015 5.071130 3.187733 2.205331 1.089942 4.274643 4.090584 3.140623 3.229083 5.315508 4.180889 6.338557 5.412617 4.760357 6.364911 4.747267 2.422280 1.788719 0.000000 2.714843 6.644845 2.712687 3.358739 2.076006 3.268076 3.984174 2.173989 4.048618 4.177757 1.088677 2.749282 4.878397 6.309090 2.953856 3.913112 4.187921 4.917670 2.752905 5.015208 4.137456 4.683408 4.271938 5.180674 0.000000 4.117862 6.657966 3.338704 2.641752 2.063742 2.550440 4.233006 2.160328 4.292588 3.788842 1.088537 2.775805 5.378738 6.580595 3.597844 3.374336 4.668206 4.493719 3.343390 5.028554 3.793930 4.903349 3.856827 4.611769 1.779137 0.000000 4.729767 8.680706 2.621501 4.371816 4.690086 5.535616 4.732321 3.996037 2.131010 3.489759 4.847695 4.873213 1.093858 2.168831 5.182450 5.873975 6.342411 6.927084 4.144250 7.114992 5.497937 2.489318 3.710181 4.077006 5.031798 5.841465 0.000000 5.283437 9.338251 2.629961 3.821257 3.589386 4.161576 3.192759 3.719777 2.133604 2.787757 4.210857 5.020704 1.094213 2.172216 5.638336 5.981616 6.953463 7.238164 2.942866 7.645343 3.897815 3.055983 2.488068 3.517590 4.620271 5.138873 1.760097 0.000000 6.649493 9.341276 4.111292 4.763954 6.109903 6.537881 6.147074 5.087893 2.788041 3.529688 6.264652 5.858038 2.183445 1.094414 6.519085 6.362555 7.502839 7.368572 5.864205 7.873905 6.520717 2.594530 3.910827 3.381451 6.779159 7.032817 2.542135 3.087488 0.000000 7.074057 10.002737 4.141440 4.310921 5.326466 5.440167 5.048133 4.909525 2.824194 2.885176 5.811456 6.022583 2.185315 1.094069 6.921677 6.512755 8.064275 7.713580 5.085449 8.402411 5.244509 3.184919 2.810632 2.742407 6.499728 6.492172 3.085644 2.523525 1.768967 0.000000 7.157115 10.631790 4.581313 5.495920 6.033452 6.406384 5.450289 5.706367 3.478463 4.157107 6.547791 6.762719 2.173480 1.092000 7.374388 7.484303 8.517883 8.616015 5.442342 9.069550 6.040722 3.777386 4.083078 4.269925 7.003299 7.409824 2.497454 2.524613 1.765852 1.762456 0.000000 4.909044 4.870137 3.818423 2.272208 4.685549 4.986283 6.602021 2.684747 4.018676 3.469501 3.647073 2.133177 5.531190 6.258670 3.368073 1.081319 3.855971 2.142989 5.765578 3.374643 6.132208 3.862486 4.294995 3.570796 4.310777 3.389033 6.028647 5.912215 6.195912 6.137773 7.322303 0.000000 2.784721 2.859351 5.053079 5.813128 6.593629 7.687477 8.446450 4.734385 6.054263 6.723330 5.249383 3.416305 7.130718 8.323577 2.150744 3.855697 1.081030 3.399214 7.152227 2.151988 8.665133 5.742362 7.494440 7.290889 4.748303 5.476929 6.823856 7.573341 8.158743 8.829152 9.115629 4.936981 0.000000 5.624068 2.871648 5.674878 4.683053 6.828276 7.277996 8.870817 4.685308 6.013960 5.806834 5.548561 3.420382 7.508285 8.229056 3.864346 2.155172 3.397947 1.081971 7.885964 2.149943 8.480492 5.555296 6.716306 5.822922 5.862923 5.214563 7.772157 8.037840 7.943607 8.259685 9.283077 2.480826 4.292295 0.000000 4.059507 8.897877 2.827076 4.231015 2.135743 3.239225 2.149738 3.420970 3.700345 4.127068 2.843338 4.637232 3.601768 5.007177 4.904377 5.886036 6.267961 7.069730 1.078002 7.216855 3.154653 4.660511 3.756041 5.196779 2.720793 3.822791 3.697829 2.878985 5.783521 5.291847 5.340256 6.076994 6.723744 8.015817 0.000000 7.536018 11.070485 5.361519 4.844187 3.132034 2.100408 2.154783 5.197899 5.448365 4.599623 4.472928 6.645258 5.488073 6.116776 7.598115 7.271640 8.907890 8.625131 3.137674 9.350335 1.079273 6.487521 3.583066 5.227210 5.171285 4.644485 6.298025 4.606976 7.059914 5.602959 6.485950 6.830920 9.683947 9.223112 4.167519 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4820070 0.1466810 0.1401185 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= 970 RedAO= T EigKep= 1.05D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 5.00D-07 NBFU= 967 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= 1073 1073 1073 1073 1073 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.92166281376 -1777.98720882990 -0.065546016134 -1777.98695893742 0.000249892475 -1777.98773617699 -0.000777239564 -1777.98776199615 -0.000025819164 -1777.98776955366 -0.000007557508 -1777.98777056417 -0.000001010516 -1777.98777062701 -0.000000062838 -1777.98777063894 -0.000000011925 -1777.98777064004 -0.000000001104 -1777.98777064024 -0.000000000198 -1777.98777063991 0.000000000333 -1777.98777064 12 1.771953103075e+03 -8.197181645355e+03 2.641206578190e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244294130 LenY= 4243091818 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. PT32992.800S Tue Aug 17 19:15:41 2021 GINC-DEPAZ09 PAULAPLA 17-Aug-2021 0 Single Point etaconazole_RS CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9877706 RMSD=9.305e-09 Dipole=-0.2767192,-0.9427225,-0.1621232 Quadrupole=4.1250869,-5.8370068,1.7119199,8.1032924,0.5254357,-3.5033418 PG=C01 [X(C14H15Cl2N3O2)] 0 1.4528270976 0.4641222815 -2.2141081253 0 4.1715944167 -3.7921383967 -0.3608508707 0 -1.1638715561 0.3742666536 -0.6648283429 0 -1.0937274493 -0.181577364 1.5450001566 0 -0.7788473179 2.6347854005 0.9715942219 0 -1.2689315104 2.9216492277 2.2072969788 0 -2.4739704346 3.9797126478 0.6066084536 0 -0.301022311 0.2619737519 0.4531602273 0 -2.3970714573 -0.3053818818 -0.3620591412 0 -2.4692248722 -0.1415194695 1.1529399525 0 0.2753911476 1.6606411701 0.7768412791 0 0.8297117983 -0.7434991921 0.2094930073 0 -3.5263390639 0.3269575751 -1.1557918261 0 -4.8721172996 -0.3570756954 -0.8932810364 0 1.6472427204 -0.7262921132 -0.9291853265 0 1.0909224398 -1.7251501714 1.1711914261 0 2.6680062041 -1.6569705616 -1.1106903459 0 2.1066509132 -2.6615269245 1.0164357233 0 -1.5177648894 3.271273593 0.0344755918 0 2.8866341251 -2.6189294053 -0.1327497507 0 -2.277272927 3.7319162004 1.9335465339 0 -2.2888099192 -1.3678443007 -0.6206336234 0 -2.9161695064 0.8189000186 1.4334294915 0 -2.9888957257 -0.9537913297 1.6610061393 0 0.9195775909 1.9933908666 -0.0352658796 0 0.8516090361 1.5991567404 1.6983105302 0 -3.2728703994 0.2679959689 -2.2182425753 0 -3.5793374805 1.3885579427 -0.895987172 0 -4.8311622449 -1.423599454 -1.1353387455 0 -5.1733403466 -0.2620293566 0.1542009347 0 -5.6591118727 0.0922858611 -1.5025243915 0 0.4696990949 -1.7492463849 2.0559234897 0 3.2788407482 -1.6276244282 -2.0021189657 0 2.2879919499 -3.4131123596 1.7733339641 0 -1.3244587115 3.1741394211 -1.0215955192 0 -2.8840626333 4.1652164643 2.7138586774