Gaussian 16 GINC-CIBELES2-305 PAULAPLA Optimization etaconazole_RS CONF1 gas EM64L-G16RevC.01 31-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-2616230/Gau-11449.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616230/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF1/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etaconazole_RS CONF1 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 1.729 1.724 1.4029 1.4231 1.3898 1.4089 1.3365 1.4367 1.3419 1.3096 1.3077 1.3502 1.5316 1.5268 1.5341 1.5199 1.0964 1.0903 1.0959 1.0874 1.0911 1.3935 1.3907 1.522 1.0926 1.0941 1.0912 1.0914 1.0891 1.386 1.3838 1.0805 1.3833 1.0805 1.3831 1.0806 1.0785 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 36 109.2184 105.5972 121.0098 109.6332 129.1386 102.6837 102.6409 105.6731 108.4126 110.1019 108.373 112.526 111.5108 102.717 109.7576 109.2227 114.2711 110.9836 109.6201 103.0768 108.4855 111.3587 113.6298 111.7656 108.4362 111.2969 107.7584 109.8835 110.6087 108.7917 108.4572 122.9641 119.7248 117.2432 112.472 108.6293 109.2191 109.4419 110.3121 106.5796 111.4345 112.2776 110.9515 107.4836 107.4062 107.0362 121.905 116.4361 121.6554 122.1964 119.1546 118.6458 119.2977 120.0987 120.6016 118.945 120.4602 120.594 110.1568 123.152 126.691 119.3275 120.0187 120.6531 114.8819 121.7706 123.3464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -22.2856 -138.2902 99.4767 0.2397 122.1647 -117.6304 36.7276 152.7591 -83.4589 -35.6018 -156.3681 84.3713 175.5682 0.4697 -97.7672 23.6678 141.6593 76.2774 -162.2876 -44.2961 -0.6422 179.5087 -175.2245 4.9263 -0.162 179.4774 0.4994 -179.6581 -0.2087 -179.8416 -67.3816 172.8607 53.8322 178.3769 58.6192 -60.4092 53.9881 -65.7696 175.202 -166.7308 16.3486 -49.1355 133.9439 72.8866 -104.0341 21.3076 138.4962 -98.385 -97.5019 19.6866 142.8054 137.9261 -104.8854 18.2334 170.9541 49.6514 -66.224 -74.3032 164.3942 48.5187 50.991 -70.3116 173.813 1.1634 -178.1274 178.1556 -1.1352 177.9104 -1.4267 0.8162 -178.5209 -59.5632 61.0756 -179.1963 61.2741 -178.0871 -58.359 178.231 -61.1301 58.5979 -178.654 0.8356 0.6737 -179.8367 -0.0373 -179.726 179.303 -0.3856 179.8597 0.1522 0.3728 -179.3347 179.8315 -0.4631 -0.4803 179.2252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2047.3983362867 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= 1.96D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.33D-07 NBFU= 565 Berny optimization. local minimum Step number 17 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00238 0.00355 0.00474 0.00511 0.00832 0.00996 0.01560 0.01881 0.02215 0.02260 0.02277 0.02291 0.02307 0.02308 0.02313 0.02537 0.02605 0.02847 0.03358 0.03647 0.03928 0.04468 0.04664 0.04925 0.05152 0.05437 0.05499 0.05509 0.05593 0.05756 0.06604 0.07799 0.08394 0.09119 0.09292 0.10871 0.11074 0.11531 0.12319 0.12745 0.15404 0.15614 0.15949 0.15990 0.16000 0.16001 0.16003 0.16010 0.16062 0.16375 0.18984 0.20160 0.21532 0.22087 0.22426 0.22600 0.23488 0.24329 0.24821 0.25016 0.25430 0.26546 0.28893 0.29283 0.30310 0.30395 0.31270 0.32789 0.33926 0.34110 0.34254 0.34448 0.34552 0.34669 0.34693 0.34756 0.34865 0.35026 0.35277 0.35902 0.35954 0.35975 0.36211 0.36372 0.37933 0.38553 0.40435 0.41391 0.42074 0.44141 0.44696 0.46045 0.48064 0.48411 0.48554 0.52066 0.53807 0.53997 0.55993 0.62287 0.68002 -6.75337094e-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 3.32312 3.31693 2.68651 2.72938 2.66395 2.70068 2.56970 2.73984 2.55567 2.49786 2.49511 2.57618 2.90064 2.90417 2.92451 2.87867 2.07173 2.05904 2.06960 2.05393 2.05987 2.64741 2.64123 2.89369 2.06772 2.06990 2.06806 2.06776 2.06389 2.63129 2.62647 2.04400 2.62525 2.04273 2.62523 2.04437 2.03760 2.03930 1.88989 1.84004 2.11185 1.91087 2.25458 1.78872 1.79342 1.83299 1.88289 1.92854 1.87985 1.97153 1.96146 1.80043 1.89932 1.89564 2.00882 1.93000 1.92303 1.81307 1.87912 1.92470 1.98105 1.95067 1.91154 1.94630 1.88149 1.92171 1.91977 1.87870 1.91609 2.15613 2.07745 2.04832 1.96692 1.88290 1.89108 1.92019 1.93391 1.86527 1.94042 1.95182 1.93464 1.87924 1.87984 1.87471 2.13276 2.02841 2.12190 2.13340 2.06273 2.08697 2.07838 2.09812 2.10663 2.07057 2.11017 2.10242 1.92497 2.13902 2.21911 2.07866 2.09089 2.11362 2.00672 2.12373 2.15272 -0.51286 -2.51433 1.61834 0.15337 2.29446 -1.89502 0.67945 2.68304 -1.42357 -0.56856 -2.67440 1.52410 3.04719 0.01172 -1.75564 0.35337 2.44328 1.25677 -2.91740 -0.82749 -0.01347 3.11476 -3.03766 0.09056 -0.00661 3.12979 0.00870 -3.11876 -0.00112 -3.13742 -1.19400 3.00270 0.91559 3.11894 1.03245 -1.05465 0.93633 -1.15016 3.04592 -2.92896 0.26873 -0.88140 2.31628 1.25003 -1.83548 0.25066 2.28639 -1.82429 -1.81552 0.22021 2.39272 2.27470 -1.97276 0.19975 2.99294 0.86962 -1.14382 -1.28026 2.87960 0.86617 0.91631 -1.20702 3.06273 0.01716 -3.10756 3.10354 -0.02118 3.10454 -0.02344 0.01559 -3.11240 -1.04359 1.05765 -3.13402 1.05846 -3.12348 -1.03197 3.11728 -1.06466 1.02685 -3.11293 0.01751 0.01275 -3.14000 -0.00159 -3.13591 3.12621 -0.00811 3.13739 0.00212 0.00701 -3.12826 3.14038 -0.00758 -0.00845 3.12678 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00032 0.00033 0.00030 0.00031 0.00032 -0.00004 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 0.00004 0.00002 0.00003 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 3.32310 3.31690 2.68651 2.72937 2.66395 2.70065 2.56971 2.73983 2.55569 2.49787 2.49512 2.57619 2.90064 2.90420 2.92453 2.87868 2.07173 2.05904 2.06960 2.05393 2.05987 2.64740 2.64122 2.89368 2.06772 2.06990 2.06806 2.06776 2.06389 2.63128 2.62647 2.04400 2.62525 2.04274 2.62523 2.04438 2.03760 2.03930 1.88991 1.84002 2.11188 1.91085 2.25456 1.78874 1.79342 1.83299 1.88293 1.92852 1.87984 1.97153 1.96145 1.80042 1.89932 1.89566 2.00880 1.92999 1.92305 1.81304 1.87914 1.92472 1.98105 1.95064 1.91157 1.94631 1.88150 1.92171 1.91973 1.87870 1.91611 2.15611 2.07744 2.04834 1.96691 1.88288 1.89108 1.92021 1.93392 1.86527 1.94041 1.95181 1.93464 1.87925 1.87985 1.87472 2.13275 2.02844 2.12188 2.13339 2.06273 2.08698 2.07840 2.09811 2.10662 2.07057 2.11017 2.10242 1.92497 2.13900 2.21912 2.07866 2.09090 2.11361 2.00670 2.12375 2.15272 -0.51269 -2.51417 1.61849 0.15309 2.29415 -1.89530 0.67948 2.68313 -1.42350 -0.56876 -2.67460 1.52385 3.04705 0.01173 -1.75559 0.35338 2.44332 1.25665 -2.91756 -0.82763 -0.01343 3.11475 -3.03747 0.09070 -0.00666 3.12979 0.00863 -3.11877 -0.00104 -3.13739 -1.19408 3.00263 0.91552 3.11884 1.03236 -1.05475 0.93625 -1.15023 3.04585 -2.92893 0.26876 -0.88138 2.31631 1.25001 -1.83548 0.25095 2.28669 -1.82397 -1.81520 0.22053 2.39305 2.27500 -1.97245 0.20007 2.99290 0.86957 -1.14386 -1.28033 2.87953 0.86609 0.91624 -1.20709 3.06265 0.01720 -3.10754 3.10357 -0.02117 3.10451 -0.02348 0.01557 -3.11242 -1.04360 1.05764 -3.13403 1.05844 -3.12351 -1.03199 3.11728 -1.06467 1.02685 -3.11294 0.01750 0.01275 -3.13999 -0.00158 -3.13590 3.12623 -0.00809 3.13739 0.00210 0.00700 -3.12829 3.14037 -0.00757 -0.00846 3.12678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000881 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.629682e-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 1.7585 1.7552 1.4216 1.4443 1.4097 1.4291 1.3598 1.4499 1.3524 1.3218 1.3204 1.3633 1.535 1.5368 1.5476 1.5233 1.0963 1.0896 1.0952 1.0869 1.09 1.4009 1.3977 1.5313 1.0942 1.0953 1.0944 1.0942 1.0922 1.3924 1.3899 1.0816 1.3892 1.081 1.3892 1.0818 1.0783 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 36 108.2827 105.4268 121.0004 109.4846 129.1782 102.4859 102.7552 105.0224 107.8815 110.4974 107.7073 112.9605 112.3834 103.1569 108.8228 108.6123 115.0968 110.5808 110.1816 103.8815 107.6657 110.2771 113.5057 111.7652 109.5232 111.5147 107.8017 110.106 109.9946 107.6414 109.784 123.5371 119.0291 117.3599 112.6964 107.8821 108.3508 110.0187 110.8051 106.8719 111.1778 111.831 110.8467 107.6726 107.707 107.4127 122.1981 116.2194 121.576 122.2348 118.1858 119.5749 119.0824 120.2133 120.7011 118.6349 120.9038 120.46 110.2924 122.5569 127.1456 119.0984 119.7989 121.1017 114.9766 121.681 123.3417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -29.3847 -144.0607 92.7238 8.7877 131.4627 -108.5768 38.9297 153.7271 -81.5643 -32.5761 -153.2318 87.3247 174.591 0.6715 -100.5906 20.2467 139.9897 72.0079 -167.1548 -47.4118 -0.7717 178.4624 -174.0452 5.1889 -0.3786 179.3236 0.4985 -178.6917 -0.064 -179.7607 -68.4112 172.0418 52.4595 178.7021 59.1551 -60.4272 53.6477 -65.8993 174.5184 -167.8168 15.3968 -50.5004 132.7133 71.6212 -105.1652 14.3616 131.0004 -104.524 -104.0214 12.6173 137.0929 130.3306 -113.0306 11.445 171.4831 49.8257 -65.5358 -73.3535 164.9892 49.6276 52.5005 -69.1569 175.4816 0.9833 -178.0498 177.8195 -1.2136 177.8773 -1.3431 0.8932 -178.3273 -59.7934 60.5991 -179.5661 60.6452 -178.9623 -59.1274 178.6069 -61.0006 58.8342 -178.3577 1.0033 0.7303 -179.9088 -0.0912 -179.6746 179.1188 -0.4646 179.7594 0.1214 0.4017 -179.2363 179.9303 -0.4342 -0.4844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0445295557 0 0 0 0 0 0 0 0 0 0 0 0 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 5.324902 0.000000 4.510143 6.640682 0.000000 2.969012 6.736627 2.225562 0.000000 4.268517 6.480664 2.902718 3.642553 0.000000 4.206435 5.867176 3.992226 4.477146 1.336521 0.000000 6.183700 6.906242 4.208359 5.606138 2.172595 2.241881 0.000000 3.143719 6.044188 1.402948 1.389756 2.451168 3.313743 4.280000 0.000000 5.001598 7.230271 1.423074 2.305830 4.284845 5.356858 5.605170 2.303861 0.000000 3.987633 6.971855 2.310834 1.408943 4.635790 5.538185 6.344536 2.229237 1.534149 0.000000 3.429138 6.736046 2.381461 2.370435 1.436704 2.414313 3.572363 1.531574 3.518464 3.539807 0.000000 2.734562 4.518364 2.402471 2.426610 2.898737 3.198585 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4.982063 6.475854 4.735461 3.739081 5.585543 4.757368 0.000000 3.951006 1.724033 4.963863 5.050999 4.933608 4.511668 5.653942 4.320210 5.604421 5.354048 5.067413 2.794360 7.090058 8.021157 2.389779 2.383360 1.383332 1.383071 5.586187 0.000000 5.438128 6.153796 4.581951 5.524955 2.066391 1.309602 1.350193 4.239050 5.995514 6.436910 3.446063 4.055103 6.790785 8.259715 4.593130 3.981040 5.040967 4.479896 2.075030 4.983683 0.000000 5.561168 6.966427 2.062674 3.171690 4.913166 5.880616 5.955661 3.023701 1.096398 2.181829 4.351837 3.487833 2.152046 2.704792 4.648630 3.435713 5.518483 4.536177 4.977832 5.460927 6.386058 0.000000 4.573198 7.937702 3.196888 2.036633 5.474130 6.429221 7.250944 3.150658 2.209780 1.090258 4.255440 4.025331 2.655204 2.916720 4.609819 4.857773 5.766890 5.972561 6.071835 6.352570 7.372634 2.856288 0.000000 3.865551 6.275785 2.907673 2.076271 5.135269 5.852577 6.758774 2.706579 2.191244 1.095923 4.160719 2.885113 3.432654 3.859679 3.405464 3.526995 4.333609 4.436142 5.771825 4.768113 6.737937 2.355471 1.773539 0.000000 2.772356 6.702419 3.324776 2.628899 2.049288 2.499622 4.190613 2.168086 4.316916 3.986461 1.087408 2.826398 5.051724 6.402682 3.052172 3.970879 4.281503 4.984244 3.324113 5.101167 3.738515 5.161202 4.612687 4.505961 0.000000 4.234097 7.794295 2.574296 2.616952 2.078648 3.231137 3.975026 2.147718 3.530105 3.681560 1.091055 3.460701 3.806761 5.249409 4.240303 4.346419 5.535376 5.616567 2.766840 6.108787 4.107675 4.495592 4.187692 4.520213 1.767509 0.000000 6.802398 8.987592 2.567614 3.975345 4.907719 6.179297 5.760601 3.800854 2.136578 3.473481 4.407549 4.938036 1.092638 2.148771 6.207080 5.070727 7.316715 6.371010 4.611948 7.376358 6.548550 2.534297 3.716775 4.279836 5.380020 3.964546 0.000000 5.948966 9.142973 2.705613 3.013244 4.823038 6.092295 6.238252 3.376632 2.145244 2.722637 3.872067 4.764700 1.094133 2.160918 5.795208 5.360343 7.067373 6.712403 4.954305 7.452252 6.768190 3.051228 2.615445 3.764236 4.617584 3.260905 1.753067 0.000000 7.593049 9.410396 4.049688 4.820245 6.886082 8.037113 7.869078 5.093516 2.795922 3.644199 6.184778 5.897017 2.172721 1.091159 6.990224 5.950993 7.939980 7.035111 6.783436 7.949798 8.513361 2.521936 3.528229 4.043181 7.006121 5.930955 2.511115 3.075751 0.000000 6.859402 9.581648 4.161348 4.082223 6.852213 7.997675 8.252207 4.808689 2.820281 2.951828 5.839559 5.776565 2.183311 1.091388 6.650036 6.223812 7.733597 7.369451 7.046687 8.043584 8.711333 3.055830 2.344737 3.505656 6.462800 5.507878 3.073863 2.536471 1.759918 0.000000 8.020713 10.620360 4.561582 5.074840 7.100024 8.364981 8.202413 5.511082 3.474990 4.177180 6.277382 6.648568 2.165152 1.089099 7.717222 6.950665 8.847395 8.181843 7.003928 9.043771 8.899390 3.716562 3.767713 4.900518 7.057961 5.735005 2.484459 2.499877 1.757202 1.753210 0.000000 4.867672 4.821400 2.335744 3.840685 3.358758 3.812472 3.826554 2.701425 3.171069 3.848320 3.611720 2.136686 4.418674 5.501533 3.360117 1.080496 3.838526 2.125093 3.368879 3.357091 4.018943 2.960001 4.914865 3.774725 4.353827 4.301583 4.369071 4.973608 5.379054 5.904568 6.399141 0.000000 2.766494 2.836315 5.789698 5.021190 5.456906 4.920526 6.692432 4.708046 6.346963 5.608143 5.238662 3.401446 7.782039 8.696207 2.142546 3.838638 1.080500 3.384572 6.482713 2.145432 5.765363 6.474018 6.416300 5.041301 4.838324 6.269937 8.279430 7.896674 8.832989 8.497192 9.702574 4.918975 0.000000 5.574118 2.851624 4.704835 5.669143 5.044996 4.861123 5.096393 4.668236 5.360541 5.679545 5.491593 3.404070 6.731754 7.629033 3.847348 2.144497 3.384673 1.080627 5.173336 2.145223 4.869689 4.932938 6.743843 5.198682 5.916055 6.396924 6.745632 7.324832 7.342076 7.900864 8.600600 2.449682 4.280233 0.000000 6.085718 7.769469 2.839640 4.513025 2.132332 3.215779 2.135032 3.383807 4.084416 5.056642 2.847739 4.149141 4.301380 5.772150 5.323720 4.144922 6.270500 5.292227 1.078478 6.247833 3.132665 4.585667 5.806788 5.714702 3.823431 2.758207 3.773395 4.303181 6.084869 6.451090 6.195725 3.556189 7.216290 5.650215 0.000000 5.995173 6.084067 5.580086 6.453129 3.105633 2.089417 2.141785 5.182123 6.978019 7.371442 4.430201 4.787457 7.833907 9.286759 5.131106 4.603359 5.329351 4.813148 3.115843 5.174578 1.078536 7.302750 8.331815 7.583705 4.580320 5.135758 7.586562 7.835758 9.498781 9.727430 9.948490 4.730156 5.942126 5.096070 4.144406 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3296123 0.2000772 0.1679394 0 0 0 0 0 0 0 0 0 0 0 0 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 5.380752 0.000000 4.582768 6.695068 0.000000 3.050954 6.811172 2.246600 0.000000 4.290641 6.550671 2.927953 3.670399 0.000000 4.225213 6.001959 4.069864 4.540071 1.359827 0.000000 6.190684 6.907849 4.229825 5.641312 2.193379 2.264377 0.000000 3.193838 6.091898 1.421639 1.409699 2.467898 3.372073 4.295160 0.000000 5.057130 7.160762 1.444325 2.344929 4.338152 5.439861 5.640327 2.322800 0.000000 4.068997 7.010231 2.344919 1.429136 4.682819 5.625503 6.390334 2.258652 1.547584 0.000000 3.464448 6.806213 2.391067 2.378994 1.449861 2.445835 3.605267 1.534955 3.572487 3.569526 0.000000 2.771368 4.556586 2.431659 2.457504 2.932403 3.290195 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5.815634 4.794877 6.839201 2.347944 1.784443 0.000000 2.788812 6.781111 3.331826 2.625652 2.060819 2.515762 4.225889 2.162945 4.357791 4.002539 1.086891 2.843657 5.220636 6.564337 3.077891 4.001814 4.323781 5.030381 3.352113 5.146163 3.768265 5.118989 4.616086 4.503789 0.000000 4.279603 7.853179 2.548568 2.601590 2.092086 3.257204 4.021539 2.135039 3.590332 3.690003 1.090035 3.470188 4.002007 5.449717 4.266527 4.354050 5.569819 5.636740 2.805548 6.134709 4.146835 4.514613 4.159979 4.526772 1.780877 0.000000 6.931779 8.853640 2.554134 4.072435 5.041572 6.325854 5.842754 3.865747 2.131056 3.492356 4.568882 4.909601 1.094192 2.165457 6.212114 4.929746 7.268869 6.196585 4.706764 7.247017 6.663457 2.527301 3.724522 4.275501 5.546855 4.177202 0.000000 6.191278 9.166325 2.687192 3.155455 4.993218 6.293077 6.355465 3.492736 2.137978 2.744254 4.077031 4.828227 1.095345 2.176256 5.915879 5.325409 7.154341 6.669813 5.069078 7.463462 6.934008 3.052700 2.590637 3.765481 4.851604 3.491517 1.758618 0.000000 7.649369 9.135833 4.078915 4.900282 6.980265 8.137511 7.919494 5.132337 2.809904 3.664231 6.301432 5.807822 2.180197 1.094372 6.910553 5.747496 7.783306 6.762979 6.848949 7.704320 8.585672 2.557129 3.601007 3.997221 7.113370 6.101347 2.522944 3.088900 0.000000 6.996870 9.451900 4.180114 4.180350 6.965873 8.132792 8.327153 4.873412 2.825892 2.965075 5.972576 5.754301 2.188214 1.094213 6.658936 6.105931 7.689372 7.213753 7.124232 7.921830 8.819224 3.085650 2.406473 3.448541 6.602646 5.671701 3.086373 2.547109 1.766920 0.000000 8.202064 10.466175 4.579249 5.206631 7.263609 8.544319 8.312123 5.605155 3.489149 4.206236 6.471568 6.640647 2.174381 1.092162 7.747973 6.818784 8.812288 8.000143 7.126023 8.909828 9.043941 3.750028 3.813543 4.869067 7.270216 5.981437 2.507313 2.517926 1.765652 1.762206 0.000000 4.901692 4.867660 2.313807 3.832570 3.399099 3.941338 3.850643 2.683006 3.046353 3.820508 3.619883 2.133444 4.262179 5.318759 3.367986 1.081638 3.854588 2.141413 3.339868 3.372050 4.130998 2.733263 4.872054 3.810672 4.363147 4.280493 4.165995 4.860997 5.154281 5.747127 6.212035 0.000000 2.788651 2.859303 5.834488 5.084129 5.487017 4.982812 6.671880 4.737233 6.310665 5.648047 5.279575 3.414036 7.799237 8.657353 2.149928 3.854006 1.080969 3.399810 6.463175 2.152173 5.790782 6.280863 6.499329 5.061422 4.883346 6.311312 8.253673 8.014792 8.690742 8.476112 9.695133 4.935474 0.000000 5.621358 2.871336 4.721636 5.702634 5.107121 5.014299 5.106533 4.685123 5.244286 5.677549 5.536308 3.419899 6.569998 7.393635 3.865558 2.155599 3.398998 1.081836 5.151295 2.150354 4.990141 4.671161 6.746712 5.243431 5.966865 6.419014 6.523490 7.239544 7.017763 7.702548 8.356884 2.479394 4.292948 0.000000 6.085456 7.700527 2.762042 4.495271 2.135669 3.239242 2.150657 3.337564 4.068406 5.037343 2.858153 4.082087 4.358367 5.841264 5.271161 4.045476 6.205767 5.189821 1.078252 6.157338 3.155234 4.529859 5.758210 5.712968 3.846837 2.800245 3.845345 4.368672 6.137125 6.498748 6.294842 3.433867 7.159041 5.544443 0.000000 6.005105 6.212884 5.656968 6.520112 3.131766 2.100011 2.154115 5.237340 7.048768 7.460372 4.468075 4.866896 7.958997 9.398082 5.181573 4.732430 5.396088 4.957166 3.137849 5.282609 1.079149 7.283756 8.397669 7.699328 4.611043 5.173737 7.694526 8.002655 9.561416 9.833289 10.085967 4.875566 5.984893 5.268170 4.168061 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3138230 0.1992440 0.1681665 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= 584 584 584 584 584 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 2026.5683210734 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 -0.0439630404 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2027.1191662463 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 -0.0441564116 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.7005552207 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 -0.0442695086 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.1779830903 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 -0.0442523332 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.3673854013 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 -0.0442404495 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.6952491782 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 -0.0442540254 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.9520512407 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 -0.0442723185 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2030.0482710106 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 -0.0442944488 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2030.0881122663 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 -0.0443082006 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2030.1117096153 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 -0.0443128009 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2030.1586554953 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 -0.0443048007 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2030.2590857212 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 -0.0443062761 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2030.2176485784 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 -0.0442957861 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2030.2627128506 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 -0.0442965287 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2030.2971687798 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 -0.0442999293 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2030.3443715590 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 -0.0443038054 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= 2.03D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.15D-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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.40768733962 -1777.58969043238 -0.182003092766 -1777.87365416985 -0.283963737471 -1777.89293331847 -0.019279148616 -1777.91130180730 -0.018368488834 -1777.91217038114 -0.000868573837 -1777.91227671235 -0.000106331207 -1777.91228516574 -0.000008453389 -1777.91228568795 -0.000000522212 -1777.91228577307 -0.000000085127 -1777.91228577789 -0.000000004815 -1777.91228577961 -0.000000001724 -1777.91228577969 -0.000000000072 -1777.91228577974 -0.000000000054 -1777.91228577979 -0.000000000055 -1777.91228578 15 1.772924600144e+03 -8.280378318233e+03 2.682187625578e+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. -1.54979864e+00 -1.15900376e+00 -3.19029999e-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 -0.001634831 -0.003004375 0.014388694 0.013484200 -0.004015460 -0.004283440 -0.001649289 0.013046409 -0.009118078 -0.004247354 -0.003244032 0.014753394 -0.011625167 -0.004231221 0.002581842 0.013425988 -0.006861758 0.012275431 0.002956860 0.010988335 -0.010537555 0.010058282 0.004827578 0.002715242 -0.006195230 -0.006105809 -0.005169399 -0.005914042 -0.011188168 -0.004512229 -0.005038193 -0.001361939 0.007564839 0.000444500 -0.000236357 -0.001362789 -0.002469432 0.002385347 0.000116920 -0.003116106 -0.002449382 -0.001073279 0.001567064 0.000373268 -0.004238497 -0.002223130 0.002303564 -0.004621701 0.003432537 -0.002505477 0.002989750 0.000122292 0.001648777 -0.005270368 -0.015995225 0.000632109 -0.005957007 -0.005938001 0.001774611 0.002181254 0.016071644 0.008328898 -0.002201902 0.000948101 0.000510594 -0.000102509 0.000164530 0.000886599 0.000591561 0.001834523 0.000581214 0.000311227 0.000580508 -0.001358594 -0.000667464 -0.000583051 -0.001320096 -0.001775711 0.001505831 0.001187568 -0.000617886 0.001221637 0.000264495 0.001397348 0.000811566 -0.000494175 -0.002159869 0.000434222 -0.001494621 0.001239561 -0.002105152 0.000905383 0.000022295 -0.001931202 0.000479303 0.000689537 0.000334991 -0.000258765 0.000345126 0.000778550 -0.000016314 -0.000886850 -0.000129264 -0.001164102 0.000329277 0.000616841 0.000186594 0.000063232 0.016071644 0.005329028 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.91635493012 -1777.91635611873 -0.000001188614 -1777.91635612145 -0.000000002718 -1777.91635613217 -0.000000010713 -1777.91635613279 -0.000000000621 -1777.91635613308 -0.000000000293 -1777.91635613316 -0.000000000084 -1777.91635613309 0.000000000068 -1777.91635613327 -0.000000000173 -1777.91635613 9 1.772269563124e+03 -8.245757188549e+03 2.665271201539e+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) PT131343.400S Tue Aug 31 18:36:33 2021 -1.55863844e+00 -1.21716346e+00 -3.04997333e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9163561 4.039E-9 6.506E-6 7.7090716,-7.5655337,-0.1435379,0.9069074,2.1208861,3.3350911 C01 [X(C14H15Cl2N3O2)] -1.6418207 -1.0410984 -0.473712 -0.000002360 0.000001636 -0.000004107 -0.000006477 0.000003022 0.000004406 -0.000003539 -0.000016544 0.000000408 -0.000005387 -0.000003418 -0.000004170 -0.000000844 -0.000011829 0.000023857 -0.000005781 -0.000002052 -0.000007618 0.000000293 -0.000009657 -0.000008208 -0.000003117 0.000015318 0.000002859 0.000003998 0.000017713 -0.000016061 0.000004533 -0.000013705 0.000021783 -0.000003520 0.000000594 -0.000002999 0.000016496 -0.000006853 -0.000010181 -0.000006206 -0.000001042 0.000001608 -0.000000255 -0.000002802 -0.000000264 0.000002469 -0.000000193 0.000004008 -0.000003539 0.000000746 0.000004143 -0.000010911 0.000007378 -0.000003467 -0.000002926 0.000000849 0.000003514 -0.000006903 0.000011616 -0.000006621 0.000008739 -0.000002123 -0.000001656 0.000012676 0.000015113 0.000003408 0.000001672 -0.000003979 0.000002441 -0.000001036 0.000003511 -0.000001901 0.000001770 0.000003958 -0.000004954 0.000000629 -0.000003259 -0.000002836 -0.000000625 0.000000717 -0.000004022 0.000002682 -0.000000267 -0.000000142 0.000000082 -0.000001829 -0.000000463 0.000002021 0.000000087 0.000000359 0.000002813 0.000000028 0.000001148 0.000001563 -0.000000117 -0.000000103 0.000000249 -0.000001256 0.000001047 0.000001573 -0.000000458 0.000001986 0.000001253 0.000000537 0.000000193 -0.000000843 -0.000002481 0.000002926 -0.000001240 0.000001041 -0.000000322 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-CIBELES2-305 PAULAPLA Optimization etaconazole_RS CONF1 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 CONF1 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/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.7585 1.7552 1.4216 1.4443 1.4097 1.4291 1.3598 1.4499 1.3524 1.3218 1.3204 1.3633 1.535 1.5368 1.5476 1.5233 1.0963 1.0896 1.0952 1.0869 1.09 1.4009 1.3977 1.5313 1.0942 1.0953 1.0944 1.0942 1.0922 1.3924 1.3899 1.0816 1.3892 1.081 1.3892 1.0818 1.0783 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 36 108.2827 105.4268 121.0004 109.4846 129.1782 102.4859 102.7552 105.0224 107.8815 110.4974 107.7073 112.9605 112.3834 103.1569 108.8228 108.6123 115.0968 110.5808 110.1816 103.8815 107.6657 110.2771 113.5057 111.7652 109.5232 111.5147 107.8017 110.106 109.9946 107.6414 109.784 123.5371 119.0291 117.3599 112.6964 107.8821 108.3508 110.0187 110.8051 106.8719 111.1778 111.831 110.8467 107.6726 107.707 107.4127 122.1981 116.2194 121.576 122.2348 118.1858 119.5749 119.0824 120.2133 120.7011 118.6349 120.9038 120.46 110.2924 122.5569 127.1456 119.0984 119.7989 121.1017 114.9766 121.681 123.3417 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 -29.3847 -144.0607 92.7238 8.7877 131.4627 -108.5768 38.9297 153.7271 -81.5643 -32.5761 -153.2318 87.3247 174.591 0.6715 -100.5906 20.2467 139.9897 72.0079 -167.1548 -47.4118 -0.7717 178.4624 -174.0452 5.1889 -0.3786 179.3236 0.4985 -178.6917 -0.064 -179.7607 -68.4112 172.0418 52.4595 178.7021 59.1551 -60.4272 53.6477 -65.8993 174.5184 -167.8168 15.3968 -50.5004 132.7133 71.6212 -105.1652 14.3616 131.0004 -104.524 -104.0214 12.6173 137.0929 130.3306 -113.0306 11.445 171.4831 49.8257 -65.5358 -73.3535 164.9892 49.6276 52.5005 -69.1569 175.4816 0.9833 -178.0498 177.8195 -1.2136 177.8773 -1.3431 0.8932 -178.3273 -59.7934 60.5991 -179.5661 60.6452 -178.9623 -59.1274 178.6069 -61.0006 58.8342 -178.3577 1.0033 0.7303 -179.9088 -0.0912 -179.6746 179.1188 -0.4646 179.7594 0.1214 0.4017 -179.2363 179.9303 -0.4342 -0.4844 179.1511 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00223 0.00274 0.00413 0.00477 0.00745 0.00883 0.01151 0.01235 0.01738 0.01772 0.02096 0.02274 0.02381 0.02482 0.02682 0.03024 0.03566 0.03612 0.03668 0.03850 0.03969 0.04262 0.04428 0.04542 0.04586 0.04948 0.05082 0.05457 0.05746 0.05790 0.06836 0.07013 0.07250 0.07852 0.08402 0.09313 0.10139 0.10591 0.10768 0.10942 0.11324 0.11567 0.11730 0.11929 0.12143 0.12246 0.13762 0.14076 0.14580 0.15821 0.16077 0.16082 0.17346 0.18287 0.18867 0.19538 0.20196 0.21047 0.22196 0.22574 0.23457 0.23805 0.24309 0.24758 0.25628 0.25773 0.26225 0.28079 0.28378 0.28659 0.29679 0.30625 0.31874 0.32587 0.32784 0.32979 0.33204 0.33284 0.33510 0.33947 0.34229 0.34293 0.34815 0.35276 0.36059 0.36278 0.36358 0.36543 0.36954 0.37243 0.38061 0.38529 0.41281 0.42795 0.45212 0.45886 0.46399 0.50447 0.51017 0.52391 0.60150 Angle between quadratic step and forces= 77.29 degrees. 1 2 0.00029376 0.00000004 0.00000002 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 3.32312 3.31693 2.68651 2.72938 2.66395 2.70068 2.56970 2.73984 2.55567 2.49786 2.49511 2.57618 2.90064 2.90417 2.92451 2.87867 2.07173 2.05904 2.06960 2.05393 2.05987 2.64741 2.64123 2.89369 2.06772 2.06990 2.06806 2.06776 2.06389 2.63129 2.62647 2.04400 2.62525 2.04273 2.62523 2.04437 2.03760 2.03930 1.88989 1.84004 2.11185 1.91087 2.25458 1.78872 1.79342 1.83299 1.88289 1.92854 1.87985 1.97153 1.96146 1.80043 1.89932 1.89564 2.00882 1.93000 1.92303 1.81307 1.87912 1.92470 1.98105 1.95067 1.91154 1.94630 1.88149 1.92171 1.91977 1.87870 1.91609 2.15613 2.07745 2.04832 1.96692 1.88290 1.89108 1.92019 1.93391 1.86527 1.94042 1.95182 1.93464 1.87924 1.87984 1.87471 2.13276 2.02841 2.12190 2.13340 2.06273 2.08697 2.07838 2.09812 2.10663 2.07057 2.11017 2.10242 1.92497 2.13902 2.21911 2.07866 2.09089 2.11362 2.00672 2.12373 2.15272 -0.51286 -2.51433 1.61834 0.15337 2.29446 -1.89502 0.67945 2.68304 -1.42357 -0.56856 -2.67440 1.52410 3.04719 0.01172 -1.75564 0.35337 2.44328 1.25677 -2.91740 -0.82749 -0.01347 3.11476 -3.03766 0.09056 -0.00661 3.12979 0.00870 -3.11876 -0.00112 -3.13742 -1.19400 3.00270 0.91559 3.11894 1.03245 -1.05465 0.93633 -1.15016 3.04592 -2.92896 0.26873 -0.88140 2.31628 1.25003 -1.83548 0.25066 2.28639 -1.82429 -1.81552 0.22021 2.39272 2.27470 -1.97276 0.19975 2.99294 0.86962 -1.14382 -1.28026 2.87960 0.86617 0.91631 -1.20702 3.06273 0.01716 -3.10756 3.10354 -0.02118 3.10454 -0.02344 0.01559 -3.11240 -1.04359 1.05765 -3.13402 1.05846 -3.12348 -1.03197 3.11728 -1.06466 1.02685 -3.11293 0.01751 0.01275 -3.14000 -0.00159 -3.13591 3.12621 -0.00811 3.13739 0.00212 0.00701 -3.12826 3.14038 -0.00758 -0.00845 3.12678 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00000 -0.00004 0.00002 -0.00004 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00005 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00005 -0.00001 0.00006 -0.00002 -0.00007 0.00002 0.00001 -0.00000 0.00005 -0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00004 -0.00002 0.00004 -0.00004 0.00003 0.00002 -0.00001 -0.00006 0.00006 0.00002 0.00003 -0.00002 -0.00005 -0.00000 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00003 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00023 0.00024 0.00022 -0.00035 -0.00040 -0.00033 0.00001 0.00005 0.00004 -0.00022 -0.00019 -0.00030 -0.00024 0.00004 0.00022 0.00018 0.00023 -0.00011 -0.00015 -0.00010 0.00001 -0.00003 0.00030 0.00027 -0.00008 -0.00002 -0.00005 -0.00001 0.00008 0.00003 -0.00013 -0.00013 -0.00015 -0.00013 -0.00014 -0.00016 -0.00012 -0.00013 -0.00014 0.00003 0.00007 0.00001 0.00005 -0.00002 0.00002 0.00035 0.00034 0.00037 0.00036 0.00036 0.00039 0.00036 0.00035 0.00038 -0.00005 -0.00007 -0.00006 -0.00009 -0.00010 -0.00010 -0.00011 -0.00013 -0.00012 0.00008 0.00006 0.00004 0.00001 -0.00007 -0.00007 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00004 -0.00000 -0.00004 0.00002 -0.00004 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00005 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00005 -0.00001 0.00006 -0.00002 -0.00007 0.00002 0.00001 -0.00000 0.00005 -0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00004 -0.00002 0.00004 -0.00004 0.00003 0.00002 -0.00001 -0.00006 0.00006 0.00002 0.00003 -0.00002 -0.00005 -0.00000 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00003 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00023 0.00024 0.00022 -0.00035 -0.00040 -0.00033 0.00001 0.00005 0.00004 -0.00022 -0.00019 -0.00030 -0.00024 0.00004 0.00022 0.00018 0.00023 -0.00011 -0.00015 -0.00010 0.00001 -0.00003 0.00030 0.00027 -0.00008 -0.00002 -0.00005 -0.00001 0.00008 0.00003 -0.00013 -0.00013 -0.00015 -0.00013 -0.00014 -0.00016 -0.00012 -0.00013 -0.00014 0.00003 0.00007 0.00001 0.00005 -0.00002 0.00002 0.00035 0.00034 0.00037 0.00036 0.00036 0.00039 0.00036 0.00035 0.00038 -0.00005 -0.00007 -0.00006 -0.00009 -0.00010 -0.00010 -0.00011 -0.00013 -0.00012 0.00008 0.00006 0.00004 0.00001 -0.00007 -0.00007 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00001 -0.00000 0.00000 3.32309 3.31689 2.68651 2.72934 2.66396 2.70064 2.56969 2.73983 2.55571 2.49788 2.49510 2.57619 2.90064 2.90420 2.92456 2.87868 2.07173 2.05903 2.06960 2.05393 2.05986 2.64740 2.64121 2.89368 2.06772 2.06990 2.06806 2.06776 2.06388 2.63127 2.62647 2.04399 2.62525 2.04274 2.62523 2.04438 2.03760 2.03929 1.88994 1.84003 2.11191 1.91085 2.25451 1.78874 1.79343 1.83298 1.88294 1.92852 1.87982 1.97154 1.96146 1.80041 1.89933 1.89567 2.00878 1.92998 1.92307 1.81303 1.87915 1.92472 1.98103 1.95061 1.91160 1.94632 1.88152 1.92169 1.91971 1.87869 1.91613 2.15611 2.07744 2.04835 1.96691 1.88288 1.89107 1.92022 1.93392 1.86527 1.94041 1.95180 1.93464 1.87925 1.87986 1.87472 2.13276 2.02843 2.12188 2.13339 2.06273 2.08699 2.07840 2.09811 2.10662 2.07057 2.11017 2.10242 1.92497 2.13898 2.21914 2.07866 2.09090 2.11361 2.00670 2.12375 2.15273 -0.51263 -2.51409 1.61856 0.15303 2.29406 -1.89535 0.67946 2.68310 -1.42353 -0.56878 -2.67459 1.52380 3.04695 0.01176 -1.75542 0.35355 2.44351 1.25666 -2.91755 -0.82760 -0.01346 3.11473 -3.03736 0.09083 -0.00668 3.12977 0.00865 -3.11877 -0.00104 -3.13739 -1.19413 3.00256 0.91544 3.11881 1.03231 -1.05481 0.93621 -1.15029 3.04578 -2.92893 0.26879 -0.88139 2.31634 1.25000 -1.83546 0.25100 2.28673 -1.82391 -1.81515 0.22057 2.39311 2.27506 -1.97240 0.20014 2.99289 0.86956 -1.14388 -1.28035 2.87950 0.86606 0.91619 -1.20714 3.06261 0.01724 -3.10750 3.10357 -0.02117 3.10448 -0.02351 0.01556 -3.11242 -1.04361 1.05762 -3.13405 1.05843 -3.12352 -1.03201 3.11728 -1.06468 1.02684 -3.11294 0.01751 0.01275 -3.13998 -0.00158 -3.13589 3.12623 -0.00809 3.13738 0.00210 0.00699 -3.12829 3.14038 -0.00757 -0.00846 3.12678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001135 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.931279e-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 1.7585 1.7552 1.4216 1.4443 1.4097 1.4291 1.3598 1.4499 1.3524 1.3218 1.3204 1.3633 1.535 1.5368 1.5476 1.5233 1.0963 1.0896 1.0952 1.0869 1.09 1.4009 1.3977 1.5313 1.0942 1.0953 1.0944 1.0942 1.0922 1.3924 1.3899 1.0816 1.3892 1.081 1.3892 1.0818 1.0783 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 36 108.2827 105.4268 121.0004 109.4846 129.1782 102.4859 102.7552 105.0224 107.8815 110.4974 107.7073 112.9605 112.3834 103.1569 108.8228 108.6123 115.0968 110.5808 110.1816 103.8815 107.6657 110.2771 113.5057 111.7652 109.5232 111.5147 107.8017 110.106 109.9946 107.6414 109.784 123.5371 119.0291 117.3599 112.6964 107.8821 108.3508 110.0187 110.8051 106.8719 111.1778 111.831 110.8467 107.6726 107.707 107.4127 122.1981 116.2194 121.576 122.2348 118.1858 119.5749 119.0824 120.2133 120.7011 118.6349 120.9038 120.46 110.2924 122.5569 127.1456 119.0984 119.7989 121.1017 114.9766 121.681 123.3417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -29.3847 -144.0607 92.7238 8.7877 131.4627 -108.5768 38.9297 153.7271 -81.5643 -32.5761 -153.2318 87.3247 174.591 0.6715 -100.5906 20.2467 139.9897 72.0079 -167.1548 -47.4118 -0.7717 178.4624 -174.0452 5.1889 -0.3786 179.3236 0.4985 -178.6917 -0.064 -179.7607 -68.4112 172.0418 52.4595 178.7021 59.1551 -60.4272 53.6477 -65.8993 174.5184 -167.8168 15.3968 -50.5004 132.7133 71.6212 -105.1652 14.3616 131.0004 -104.524 -104.0214 12.6173 137.0929 130.3306 -113.0306 11.445 171.4831 49.8257 -65.5358 -73.3535 164.9892 49.6276 52.5005 -69.1569 175.4816 0.9833 -178.0498 177.8195 -1.2136 177.8773 -1.3431 0.8932 -178.3273 -59.7934 60.5991 -179.5661 60.6452 -178.9623 -59.1274 178.6069 -61.0006 58.8342 -178.3577 1.0033 0.7303 -179.9088 -0.0912 -179.6746 179.1188 -0.4646 179.7594 0.1214 0.4017 -179.2363 179.9303 -0.4342 -0.4844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2030.3443715590 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 -0.0443038054 0.000000 5.380752 0.000000 4.582768 6.695068 0.000000 3.050954 6.811172 2.246600 0.000000 4.290641 6.550671 2.927953 3.670399 0.000000 4.225213 6.001959 4.069864 4.540071 1.359827 0.000000 6.190684 6.907849 4.229825 5.641312 2.193379 2.264377 0.000000 3.193838 6.091898 1.421639 1.409699 2.467898 3.372073 4.295160 0.000000 5.057130 7.160762 1.444325 2.344929 4.338152 5.439861 5.640327 2.322800 0.000000 4.068997 7.010231 2.344919 1.429136 4.682819 5.625503 6.390334 2.258652 1.547584 0.000000 3.464448 6.806213 2.391067 2.378994 1.449861 2.445835 3.605267 1.534955 3.572487 3.569526 0.000000 2.771368 4.556586 2.431659 2.457504 2.932403 3.290195 4.393283 1.536821 3.156358 3.006232 2.552351 0.000000 6.318032 8.650263 2.413782 3.345080 5.123106 6.381761 6.282771 3.485902 1.523327 2.591405 4.365917 4.581540 0.000000 7.281094 9.417022 3.787064 4.360641 6.608524 7.829679 7.742105 4.757495 2.542718 3.240617 5.789850 5.677972 1.531276 0.000000 1.758518 4.011215 3.750349 3.050244 3.713596 3.651325 5.247509 2.589102 4.323938 3.749972 3.273501 1.400948 5.763486 6.756654 0.000000 4.040950 4.011834 2.736497 3.602150 3.399361 3.677607 4.158496 2.529816 3.432012 3.766440 3.500432 1.397681 4.829368 5.854574 2.390805 0.000000 2.682321 2.717073 4.858699 4.387493 4.685293 4.325728 5.825331 3.867909 5.380956 4.891457 4.531313 2.438112 6.878068 7.779636 1.392421 2.773070 0.000000 4.539997 2.726602 4.119067 4.794656 4.435192 4.345418 4.851379 3.829769 4.689040 4.908305 4.698970 2.440812 6.109245 7.004076 2.783777 1.389869 2.419438 0.000000 5.539404 7.049876 3.083584 4.509922 1.352404 2.214715 1.320357 3.230165 4.509199 5.254673 2.531502 3.701325 5.075196 6.569927 4.720048 3.715388 5.565688 4.730374 0.000000 3.985415 1.755245 4.989811 5.093743 4.975982 4.624744 5.639841 4.336755 5.516294 5.365250 5.106072 2.801370 7.010531 7.873911 2.397760 2.390030 1.389221 1.389210 5.556822 0.000000 5.449006 6.242595 4.646671 5.583350 2.091298 1.321812 1.363254 4.284951 6.062043 6.515187 3.482345 4.116586 6.918298 8.376592 4.628270 4.079454 5.084662 4.580975 2.096813 5.053596 0.000000 5.497582 6.731030 2.073336 3.162412 4.893404 5.875576 5.919665 2.968795 1.096313 2.188550 4.337025 3.322106 2.162116 2.738013 4.487581 3.202726 5.314702 4.276714 4.940786 5.212032 6.367274 0.000000 4.689964 8.005999 3.187566 2.043220 5.492553 6.492290 7.269255 3.162453 2.219758 1.089598 4.259286 4.048823 2.668156 2.972469 4.671864 4.855941 5.830897 5.984804 6.066726 6.389029 7.426075 2.908508 0.000000 3.900495 6.327641 2.989903 2.080076 5.196652 5.956262 6.828328 2.745928 2.202587 1.095185 4.189577 2.917472 3.428116 3.823949 3.428102 3.567322 4.357203 4.474690 5.815634 4.794877 6.839201 2.347944 1.784443 0.000000 2.788812 6.781111 3.331826 2.625652 2.060819 2.515762 4.225889 2.162945 4.357791 4.002539 1.086891 2.843657 5.220636 6.564337 3.077891 4.001814 4.323781 5.030381 3.352113 5.146163 3.768265 5.118989 4.616086 4.503789 0.000000 4.279603 7.853179 2.548568 2.601590 2.092086 3.257204 4.021539 2.135039 3.590332 3.690003 1.090035 3.470188 4.002007 5.449717 4.266527 4.354050 5.569819 5.636740 2.805548 6.134709 4.146835 4.514613 4.159979 4.526772 1.780877 0.000000 6.931779 8.853640 2.554134 4.072435 5.041572 6.325854 5.842754 3.865747 2.131056 3.492356 4.568882 4.909601 1.094192 2.165457 6.212114 4.929746 7.268869 6.196585 4.706764 7.247017 6.663457 2.527301 3.724522 4.275501 5.546855 4.177202 0.000000 6.191278 9.166325 2.687192 3.155455 4.993218 6.293077 6.355465 3.492736 2.137978 2.744254 4.077031 4.828227 1.095345 2.176256 5.915879 5.325409 7.154341 6.669813 5.069078 7.463462 6.934008 3.052700 2.590637 3.765481 4.851604 3.491517 1.758618 0.000000 7.649369 9.135833 4.078915 4.900282 6.980265 8.137511 7.919494 5.132337 2.809904 3.664231 6.301432 5.807822 2.180197 1.094372 6.910553 5.747496 7.783306 6.762979 6.848949 7.704320 8.585672 2.557129 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3.414036 7.799237 8.657353 2.149928 3.854006 1.080969 3.399810 6.463175 2.152173 5.790782 6.280863 6.499329 5.061422 4.883346 6.311312 8.253673 8.014792 8.690742 8.476112 9.695133 4.935474 0.000000 5.621358 2.871336 4.721636 5.702634 5.107121 5.014299 5.106533 4.685123 5.244286 5.677549 5.536308 3.419899 6.569998 7.393635 3.865558 2.155599 3.398998 1.081836 5.151295 2.150354 4.990141 4.671161 6.746712 5.243431 5.966865 6.419014 6.523490 7.239544 7.017763 7.702548 8.356884 2.479394 4.292948 0.000000 6.085456 7.700527 2.762042 4.495271 2.135669 3.239242 2.150657 3.337564 4.068406 5.037343 2.858153 4.082087 4.358367 5.841264 5.271161 4.045476 6.205767 5.189821 1.078252 6.157338 3.155234 4.529859 5.758210 5.712968 3.846837 2.800245 3.845345 4.368672 6.137125 6.498748 6.294842 3.433867 7.159041 5.544443 0.000000 6.005105 6.212884 5.656968 6.520112 3.131766 2.100011 2.154115 5.237340 7.048768 7.460372 4.468075 4.866896 7.958997 9.398082 5.181573 4.732430 5.396088 4.957166 3.137849 5.282609 1.079149 7.283756 8.397669 7.699328 4.611043 5.173737 7.694526 8.002655 9.561416 9.833289 10.085967 4.875566 5.984893 5.268170 4.168061 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3138230 0.1992440 0.1681665 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= 2.03D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.15D-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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91635613328 -1777.91635613 1 1.772269563236e+03 -8.245757187732e+03 2.665271200609e+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. 11121 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= 820000000 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 80.16% of shell-pairs survive, threshold= 0.20 IRatSp=80. 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= 2.21D+02 6.14D+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= 5.93D+01 1.23D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 5.65D-01 6.41D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 3.91D-03 5.99D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 1.17D-05 4.70D-04. 101 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 2.06D-08 1.08D-05. 46 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.87D-11 3.51D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.73D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 690 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.678 -3.027 178.654 -6.687 -8.689 199.200 347.778 -13.405 251.509 -11.041 -24.271 344.278 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT86417.300S Tue Aug 31 19:36:40 2021 -1.55863834e+00 -1.21716338e+00 -3.04997938e-01 2.47678257e+02 -3.02710435e+00 1.78653852e+02 -6.68743957e+00 -8.68885156e+00 1.99199811e+02 -4.0984 -2.1428 -0.0025 -0.0022 -0.0014 2.1620 17.4117 25.8168 34.5003 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 17.3952 25.8162 34.4999 49.9625 62.4086 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0.780 1.435 0.904 23 0.796 1.392 0.840 24 0.821 1.331 0.756 25 0.867 1.224 0.629 26 0.909 1.131 0.536 27 0.927 1.093 0.502 0.154988e+24 23.190298 53.397634 0.787682e+08 7.896351 18.182020 0.100000e+01 0.000000 0.000000 0.232479e+09 8.366383 19.264310 0.846376e+07 6.927563 15.951304 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9163561 3.329E-9 6.506E-6 0.2784187 0.2974003 -1777.6189558 -1777.6180117 -1777.6883547 7.7090721,-7.5655355,-0.1435366,0.9069071,2.1208856,3.3350921 C01[X(C14H15Cl2N3O2)] -1.6418205 -1.0410983 -0.4737126 -0.0721392 0.0111175 0.1113 0.0040333 -0.0999316 0.1275623 0.1406567 0.1126112 -0.7067334 -0.7524793 0.2400298 0.2696386 0.2303654 -0.1373492 -0.0815393 0.2583906 -0.0824867 -0.1823284 -1.200287 -0.18822 -0.344017 -0.3427149 -0.6590429 -0.1399246 -0.422343 -0.0816252 -0.596255 -0.9360748 -0.2499376 -0.0382898 -0.3582162 -0.7641239 0.0200992 -0.1146064 -0.1469264 -0.5189311 -0.2309792 -0.2980485 0.1747884 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247.0410735|-7.1725049|182.0321084|-7.569458|-10.5485989|196.4587383 -0.000002357 0.000001633 -0.000004109 -0.000006480 0.000003021 0.000004413 -0.000003534 -0.000016548 0.000000415 -0.000005386 -0.000003423 -0.000004161 -0.000000840 -0.000011830 0.000023859 -0.000005782 -0.000002046 -0.000007622 0.000000296 -0.000009654 -0.000008213 -0.000003112 0.000015335 0.000002830 0.000003994 0.000017712 -0.000016064 0.000004530 -0.000013706 0.000021777 -0.000003532 0.000000608 -0.000003006 0.000016485 -0.000006846 -0.000010198 -0.000006205 -0.000001040 0.000001606 -0.000000256 -0.000002800 -0.000000267 0.000002470 -0.000000201 0.000004043 -0.000003521 0.000000739 0.000004132 -0.000010910 0.000007373 -0.000003457 -0.000002924 0.000000845 0.000003514 -0.000006909 0.000011612 -0.000006618 0.000008724 -0.000002108 -0.000001681 0.000012678 0.000015108 0.000003415 0.000001672 -0.000003979 0.000002443 -0.000001039 0.000003510 -0.000001898 0.000001773 0.000003957 -0.000004953 0.000000630 -0.000003260 -0.000002831 -0.000000623 0.000000716 -0.000004022 0.000002683 -0.000000270 -0.000000139 0.000000082 -0.000001829 -0.000000463 0.000002020 0.000000087 0.000000361 0.000002812 0.000000027 0.000001149 0.000001564 -0.000000118 -0.000000103 0.000000252 -0.000001259 0.000001052 0.000001578 -0.000000462 0.000001993 0.000001250 0.000000535 0.000000202 -0.000000843 -0.000002480 0.000002925 -0.000001240 0.000001041 -0.000000323 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 31-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=checkguess=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/CONF1/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 CONF1 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 2030.3443715590 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 -0.0443038054 0.000000 5.380752 0.000000 4.582768 6.695068 0.000000 3.050954 6.811172 2.246600 0.000000 4.290641 6.550671 2.927953 3.670399 0.000000 4.225213 6.001959 4.069864 4.540071 1.359827 0.000000 6.190684 6.907849 4.229825 5.641312 2.193379 2.264377 0.000000 3.193838 6.091898 1.421639 1.409699 2.467898 3.372073 4.295160 0.000000 5.057130 7.160762 1.444325 2.344929 4.338152 5.439861 5.640327 2.322800 0.000000 4.068997 7.010231 2.344919 1.429136 4.682819 5.625503 6.390334 2.258652 1.547584 0.000000 3.464448 6.806213 2.391067 2.378994 1.449861 2.445835 3.605267 1.534955 3.572487 3.569526 0.000000 2.771368 4.556586 2.431659 2.457504 2.932403 3.290195 4.393283 1.536821 3.156358 3.006232 2.552351 0.000000 6.318032 8.650263 2.413782 3.345080 5.123106 6.381761 6.282771 3.485902 1.523327 2.591405 4.365917 4.581540 0.000000 7.281094 9.417022 3.787064 4.360641 6.608524 7.829679 7.742105 4.757495 2.542718 3.240617 5.789850 5.677972 1.531276 0.000000 1.758518 4.011215 3.750349 3.050244 3.713596 3.651325 5.247509 2.589102 4.323938 3.749972 3.273501 1.400948 5.763486 6.756654 0.000000 4.040950 4.011834 2.736497 3.602150 3.399361 3.677607 4.158496 2.529816 3.432012 3.766440 3.500432 1.397681 4.829368 5.854574 2.390805 0.000000 2.682321 2.717073 4.858699 4.387493 4.685293 4.325728 5.825331 3.867909 5.380956 4.891457 4.531313 2.438112 6.878068 7.779636 1.392421 2.773070 0.000000 4.539997 2.726602 4.119067 4.794656 4.435192 4.345418 4.851379 3.829769 4.689040 4.908305 4.698970 2.440812 6.109245 7.004076 2.783777 1.389869 2.419438 0.000000 5.539404 7.049876 3.083584 4.509922 1.352404 2.214715 1.320357 3.230165 4.509199 5.254673 2.531502 3.701325 5.075196 6.569927 4.720048 3.715388 5.565688 4.730374 0.000000 3.985415 1.755245 4.989811 5.093743 4.975982 4.624744 5.639841 4.336755 5.516294 5.365250 5.106072 2.801370 7.010531 7.873911 2.397760 2.390030 1.389221 1.389210 5.556822 0.000000 5.449006 6.242595 4.646671 5.583350 2.091298 1.321812 1.363254 4.284951 6.062043 6.515187 3.482345 4.116586 6.918298 8.376592 4.628270 4.079454 5.084662 4.580975 2.096813 5.053596 0.000000 5.497582 6.731030 2.073336 3.162412 4.893404 5.875576 5.919665 2.968795 1.096313 2.188550 4.337025 3.322106 2.162116 2.738013 4.487581 3.202726 5.314702 4.276714 4.940786 5.212032 6.367274 0.000000 4.689964 8.005999 3.187566 2.043220 5.492553 6.492290 7.269255 3.162453 2.219758 1.089598 4.259286 4.048823 2.668156 2.972469 4.671864 4.855941 5.830897 5.984804 6.066726 6.389029 7.426075 2.908508 0.000000 3.900495 6.327641 2.989903 2.080076 5.196652 5.956262 6.828328 2.745928 2.202587 1.095185 4.189577 2.917472 3.428116 3.823949 3.428102 3.567322 4.357203 4.474690 5.815634 4.794877 6.839201 2.347944 1.784443 0.000000 2.788812 6.781111 3.331826 2.625652 2.060819 2.515762 4.225889 2.162945 4.357791 4.002539 1.086891 2.843657 5.220636 6.564337 3.077891 4.001814 4.323781 5.030381 3.352113 5.146163 3.768265 5.118989 4.616086 4.503789 0.000000 4.279603 7.853179 2.548568 2.601590 2.092086 3.257204 4.021539 2.135039 3.590332 3.690003 1.090035 3.470188 4.002007 5.449717 4.266527 4.354050 5.569819 5.636740 2.805548 6.134709 4.146835 4.514613 4.159979 4.526772 1.780877 0.000000 6.931779 8.853640 2.554134 4.072435 5.041572 6.325854 5.842754 3.865747 2.131056 3.492356 4.568882 4.909601 1.094192 2.165457 6.212114 4.929746 7.268869 6.196585 4.706764 7.247017 6.663457 2.527301 3.724522 4.275501 5.546855 4.177202 0.000000 6.191278 9.166325 2.687192 3.155455 4.993218 6.293077 6.355465 3.492736 2.137978 2.744254 4.077031 4.828227 1.095345 2.176256 5.915879 5.325409 7.154341 6.669813 5.069078 7.463462 6.934008 3.052700 2.590637 3.765481 4.851604 3.491517 1.758618 0.000000 7.649369 9.135833 4.078915 4.900282 6.980265 8.137511 7.919494 5.132337 2.809904 3.664231 6.301432 5.807822 2.180197 1.094372 6.910553 5.747496 7.783306 6.762979 6.848949 7.704320 8.585672 2.557129 3.601007 3.997221 7.113370 6.101347 2.522944 3.088900 0.000000 6.996870 9.451900 4.180114 4.180350 6.965873 8.132792 8.327153 4.873412 2.825892 2.965075 5.972576 5.754301 2.188214 1.094213 6.658936 6.105931 7.689372 7.213753 7.124232 7.921830 8.819224 3.085650 2.406473 3.448541 6.602646 5.671701 3.086373 2.547109 1.766920 0.000000 8.202064 10.466175 4.579249 5.206631 7.263609 8.544319 8.312123 5.605155 3.489149 4.206236 6.471568 6.640647 2.174381 1.092162 7.747973 6.818784 8.812288 8.000143 7.126023 8.909828 9.043941 3.750028 3.813543 4.869067 7.270216 5.981437 2.507313 2.517926 1.765652 1.762206 0.000000 4.901692 4.867660 2.313807 3.832570 3.399099 3.941338 3.850643 2.683006 3.046353 3.820508 3.619883 2.133444 4.262179 5.318759 3.367986 1.081638 3.854588 2.141413 3.339868 3.372050 4.130998 2.733263 4.872054 3.810672 4.363147 4.280493 4.165995 4.860997 5.154281 5.747127 6.212035 0.000000 2.788651 2.859303 5.834488 5.084129 5.487017 4.982812 6.671880 4.737233 6.310665 5.648047 5.279575 3.414036 7.799237 8.657353 2.149928 3.854006 1.080969 3.399810 6.463175 2.152173 5.790782 6.280863 6.499329 5.061422 4.883346 6.311312 8.253673 8.014792 8.690742 8.476112 9.695133 4.935474 0.000000 5.621358 2.871336 4.721636 5.702634 5.107121 5.014299 5.106533 4.685123 5.244286 5.677549 5.536308 3.419899 6.569998 7.393635 3.865558 2.155599 3.398998 1.081836 5.151295 2.150354 4.990141 4.671161 6.746712 5.243431 5.966865 6.419014 6.523490 7.239544 7.017763 7.702548 8.356884 2.479394 4.292948 0.000000 6.085456 7.700527 2.762042 4.495271 2.135669 3.239242 2.150657 3.337564 4.068406 5.037343 2.858153 4.082087 4.358367 5.841264 5.271161 4.045476 6.205767 5.189821 1.078252 6.157338 3.155234 4.529859 5.758210 5.712968 3.846837 2.800245 3.845345 4.368672 6.137125 6.498748 6.294842 3.433867 7.159041 5.544443 0.000000 6.005105 6.212884 5.656968 6.520112 3.131766 2.100011 2.154115 5.237340 7.048768 7.460372 4.468075 4.866896 7.958997 9.398082 5.181573 4.732430 5.396088 4.957166 3.137849 5.282609 1.079149 7.283756 8.397669 7.699328 4.611043 5.173737 7.694526 8.002655 9.561416 9.833289 10.085967 4.875566 5.984893 5.268170 4.168061 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3138230 0.1992440 0.1681665 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= 2.03D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.15D-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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91635613335 -1777.91635613 1 1.772269563037e+03 -8.245757188222e+03 2.665271201298e+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. PT627.700S Tue Aug 31 19:37:10 2021 GINC-CIBELES2-305 PAULAPLA 31-Aug-2021 0 Wavefunction etaconazole_RS CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9163561 RMSD=4.003e-09 Dipole=-1.6418208,-1.0410985,-0.4737114 Quadrupole=7.7090713,-7.565532,-0.1435393,0.906907,2.1208873,3.3350899 PG=C01 [X(C14H15Cl2N3O2)] 0 0.730830497 -1.3570104825 2.5654051764 0 4.2096384594 -1.7450017833 -1.5211394204 0 -2.0602337046 0.4175375375 -0.6067714339 0 -1.96663567 -0.8876428315 1.2194149461 0 -0.3520769308 2.3742118583 0.7447211663 0 0.95340793 2.5852007552 1.0614601292 0 0.3301384392 3.9066242796 -0.6685040758 0 -1.2374050508 0.083265862 0.5033062787 0 -2.8566450243 -0.7389407508 -0.9449470884 0 -2.5793358005 -1.7122191409 0.2258841693 0 -1.1182161898 1.3281020737 1.3933983057 0 0.1308836623 -0.4270637469 0.0245895553 0 -4.3098071768 -0.3077612067 -1.0963664652 0 -5.2007954705 -1.4199532558 -1.6567008566 0 1.0578983531 -1.0592518573 0.8634208578 0 0.5140453029 -0.1995049891 -1.3001429814 0 2.3031934454 -1.470180805 0.3952175214 0 1.7530265844 -0.5933660875 -1.7916045832 0 -0.6975014162 3.1661206369 -0.2957396719 0 2.6374756525 -1.2328789187 -0.9321405979 0 1.3123718048 3.512821938 0.1909135651 0 -2.485459267 -1.1556046146 -1.8886179276 0 -3.4832883372 -2.137617588 0.6607757931 0 -1.9002707629 -2.5192603123 -0.0690471086 0 -0.6138677285 1.0740476602 2.3220647826 0 -2.1277201165 1.6800001907 1.6061070978 0 -4.3347876425 0.562126612 -1.759636784 0 -4.6737894174 0.0270976199 -0.1190401031 0 -4.8568786954 -1.7421899389 -2.6443923891 0 -5.2119006739 -2.2993113867 -1.0056178263 0 -6.2324443884 -1.0766276604 -1.7598748101 0 -0.1807464566 0.3123818046 -1.9521982174 0 3.0011697547 -1.957385491 1.0615159579 0 2.0294202153 -0.4016231698 -2.8198123469 0 -1.6821529435 3.1505797946 -0.7348841658 0 2.3110500678 3.9215139248 0.177650426 Gaussian 16 31-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=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 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/CONF1/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 CONF1 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 2030.3443715590 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 -0.0443038054 0.000000 5.380752 0.000000 4.582768 6.695068 0.000000 3.050954 6.811172 2.246600 0.000000 4.290641 6.550671 2.927953 3.670399 0.000000 4.225213 6.001959 4.069864 4.540071 1.359827 0.000000 6.190684 6.907849 4.229825 5.641312 2.193379 2.264377 0.000000 3.193838 6.091898 1.421639 1.409699 2.467898 3.372073 4.295160 0.000000 5.057130 7.160762 1.444325 2.344929 4.338152 5.439861 5.640327 2.322800 0.000000 4.068997 7.010231 2.344919 1.429136 4.682819 5.625503 6.390334 2.258652 1.547584 0.000000 3.464448 6.806213 2.391067 2.378994 1.449861 2.445835 3.605267 1.534955 3.572487 3.569526 0.000000 2.771368 4.556586 2.431659 2.457504 2.932403 3.290195 4.393283 1.536821 3.156358 3.006232 2.552351 0.000000 6.318032 8.650263 2.413782 3.345080 5.123106 6.381761 6.282771 3.485902 1.523327 2.591405 4.365917 4.581540 0.000000 7.281094 9.417022 3.787064 4.360641 6.608524 7.829679 7.742105 4.757495 2.542718 3.240617 5.789850 5.677972 1.531276 0.000000 1.758518 4.011215 3.750349 3.050244 3.713596 3.651325 5.247509 2.589102 4.323938 3.749972 3.273501 1.400948 5.763486 6.756654 0.000000 4.040950 4.011834 2.736497 3.602150 3.399361 3.677607 4.158496 2.529816 3.432012 3.766440 3.500432 1.397681 4.829368 5.854574 2.390805 0.000000 2.682321 2.717073 4.858699 4.387493 4.685293 4.325728 5.825331 3.867909 5.380956 4.891457 4.531313 2.438112 6.878068 7.779636 1.392421 2.773070 0.000000 4.539997 2.726602 4.119067 4.794656 4.435192 4.345418 4.851379 3.829769 4.689040 4.908305 4.698970 2.440812 6.109245 7.004076 2.783777 1.389869 2.419438 0.000000 5.539404 7.049876 3.083584 4.509922 1.352404 2.214715 1.320357 3.230165 4.509199 5.254673 2.531502 3.701325 5.075196 6.569927 4.720048 3.715388 5.565688 4.730374 0.000000 3.985415 1.755245 4.989811 5.093743 4.975982 4.624744 5.639841 4.336755 5.516294 5.365250 5.106072 2.801370 7.010531 7.873911 2.397760 2.390030 1.389221 1.389210 5.556822 0.000000 5.449006 6.242595 4.646671 5.583350 2.091298 1.321812 1.363254 4.284951 6.062043 6.515187 3.482345 4.116586 6.918298 8.376592 4.628270 4.079454 5.084662 4.580975 2.096813 5.053596 0.000000 5.497582 6.731030 2.073336 3.162412 4.893404 5.875576 5.919665 2.968795 1.096313 2.188550 4.337025 3.322106 2.162116 2.738013 4.487581 3.202726 5.314702 4.276714 4.940786 5.212032 6.367274 0.000000 4.689964 8.005999 3.187566 2.043220 5.492553 6.492290 7.269255 3.162453 2.219758 1.089598 4.259286 4.048823 2.668156 2.972469 4.671864 4.855941 5.830897 5.984804 6.066726 6.389029 7.426075 2.908508 0.000000 3.900495 6.327641 2.989903 2.080076 5.196652 5.956262 6.828328 2.745928 2.202587 1.095185 4.189577 2.917472 3.428116 3.823949 3.428102 3.567322 4.357203 4.474690 5.815634 4.794877 6.839201 2.347944 1.784443 0.000000 2.788812 6.781111 3.331826 2.625652 2.060819 2.515762 4.225889 2.162945 4.357791 4.002539 1.086891 2.843657 5.220636 6.564337 3.077891 4.001814 4.323781 5.030381 3.352113 5.146163 3.768265 5.118989 4.616086 4.503789 0.000000 4.279603 7.853179 2.548568 2.601590 2.092086 3.257204 4.021539 2.135039 3.590332 3.690003 1.090035 3.470188 4.002007 5.449717 4.266527 4.354050 5.569819 5.636740 2.805548 6.134709 4.146835 4.514613 4.159979 4.526772 1.780877 0.000000 6.931779 8.853640 2.554134 4.072435 5.041572 6.325854 5.842754 3.865747 2.131056 3.492356 4.568882 4.909601 1.094192 2.165457 6.212114 4.929746 7.268869 6.196585 4.706764 7.247017 6.663457 2.527301 3.724522 4.275501 5.546855 4.177202 0.000000 6.191278 9.166325 2.687192 3.155455 4.993218 6.293077 6.355465 3.492736 2.137978 2.744254 4.077031 4.828227 1.095345 2.176256 5.915879 5.325409 7.154341 6.669813 5.069078 7.463462 6.934008 3.052700 2.590637 3.765481 4.851604 3.491517 1.758618 0.000000 7.649369 9.135833 4.078915 4.900282 6.980265 8.137511 7.919494 5.132337 2.809904 3.664231 6.301432 5.807822 2.180197 1.094372 6.910553 5.747496 7.783306 6.762979 6.848949 7.704320 8.585672 2.557129 3.601007 3.997221 7.113370 6.101347 2.522944 3.088900 0.000000 6.996870 9.451900 4.180114 4.180350 6.965873 8.132792 8.327153 4.873412 2.825892 2.965075 5.972576 5.754301 2.188214 1.094213 6.658936 6.105931 7.689372 7.213753 7.124232 7.921830 8.819224 3.085650 2.406473 3.448541 6.602646 5.671701 3.086373 2.547109 1.766920 0.000000 8.202064 10.466175 4.579249 5.206631 7.263609 8.544319 8.312123 5.605155 3.489149 4.206236 6.471568 6.640647 2.174381 1.092162 7.747973 6.818784 8.812288 8.000143 7.126023 8.909828 9.043941 3.750028 3.813543 4.869067 7.270216 5.981437 2.507313 2.517926 1.765652 1.762206 0.000000 4.901692 4.867660 2.313807 3.832570 3.399099 3.941338 3.850643 2.683006 3.046353 3.820508 3.619883 2.133444 4.262179 5.318759 3.367986 1.081638 3.854588 2.141413 3.339868 3.372050 4.130998 2.733263 4.872054 3.810672 4.363147 4.280493 4.165995 4.860997 5.154281 5.747127 6.212035 0.000000 2.788651 2.859303 5.834488 5.084129 5.487017 4.982812 6.671880 4.737233 6.310665 5.648047 5.279575 3.414036 7.799237 8.657353 2.149928 3.854006 1.080969 3.399810 6.463175 2.152173 5.790782 6.280863 6.499329 5.061422 4.883346 6.311312 8.253673 8.014792 8.690742 8.476112 9.695133 4.935474 0.000000 5.621358 2.871336 4.721636 5.702634 5.107121 5.014299 5.106533 4.685123 5.244286 5.677549 5.536308 3.419899 6.569998 7.393635 3.865558 2.155599 3.398998 1.081836 5.151295 2.150354 4.990141 4.671161 6.746712 5.243431 5.966865 6.419014 6.523490 7.239544 7.017763 7.702548 8.356884 2.479394 4.292948 0.000000 6.085456 7.700527 2.762042 4.495271 2.135669 3.239242 2.150657 3.337564 4.068406 5.037343 2.858153 4.082087 4.358367 5.841264 5.271161 4.045476 6.205767 5.189821 1.078252 6.157338 3.155234 4.529859 5.758210 5.712968 3.846837 2.800245 3.845345 4.368672 6.137125 6.498748 6.294842 3.433867 7.159041 5.544443 0.000000 6.005105 6.212884 5.656968 6.520112 3.131766 2.100011 2.154115 5.237340 7.048768 7.460372 4.468075 4.866896 7.958997 9.398082 5.181573 4.732430 5.396088 4.957166 3.137849 5.282609 1.079149 7.283756 8.397669 7.699328 4.611043 5.173737 7.694526 8.002655 9.561416 9.833289 10.085967 4.875566 5.984893 5.268170 4.168061 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3138230 0.1992440 0.1681665 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= 2.03D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.15D-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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91635613334 -1777.91635613 1 1.772269563037e+03 -8.245757188222e+03 2.665271201298e+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 4.9744 249.25 0.0029 0.000 83 86 -0.40813 83 87 -0.13164 85 86 -0.19336 85 87 0.51654 -1777.73355190 2 Singlet-A 5.4047 229.40 0.0419 0.000 83 86 -0.11257 83 87 0.14761 84 86 0.43637 85 86 0.50092 85 87 0.13392 3 Singlet-A 5.5383 223.87 0.0193 0.000 83 87 0.19986 84 86 -0.39973 84 87 0.44721 85 86 0.22329 85 87 0.21138 4 Singlet-A 5.5732 222.46 0.0378 0.000 83 86 0.11747 83 87 -0.19339 84 86 0.35146 84 87 0.50851 85 86 -0.24366 5 Singlet-A 5.8291 212.70 0.0013 0.000 85 88 -0.38001 85 89 0.49737 85 90 0.27178 6 Singlet-A 5.8636 211.45 0.0002 0.000 81 86 -0.12351 82 86 0.68101 7 Singlet-A 5.9158 209.58 0.0164 0.000 79 86 0.16012 80 86 -0.23764 81 86 0.58492 82 86 0.10963 82 87 -0.14055 83 86 -0.13922 8 Singlet-A 5.9411 208.69 0.0021 0.000 81 86 0.14707 82 86 0.10191 82 87 0.66455 9 Singlet-A 6.0096 206.31 0.0296 0.000 79 87 0.13389 80 87 -0.13840 81 87 0.49671 82 88 -0.29931 82 90 -0.11428 83 87 -0.21472 85 88 -0.12855 10 Singlet-A 6.0181 206.02 0.0133 0.000 80 87 -0.10381 81 87 0.29569 82 87 0.10977 82 88 0.44653 82 89 0.12411 82 90 0.16952 83 87 -0.15463 85 88 0.20957 85 89 0.12725 85 90 0.10138 PT38420.600S Tue Aug 31 20:03:55 2021 GINC-CIBELES2-305 PAULAPLA 31-Aug-2021 0 Electronic spectrum etaconazole_RS CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9163561 RMSD=4.070e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 0.730830497 -1.3570104825 2.5654051764 0 4.2096384594 -1.7450017833 -1.5211394204 0 -2.0602337046 0.4175375375 -0.6067714339 0 -1.96663567 -0.8876428315 1.2194149461 0 -0.3520769308 2.3742118583 0.7447211663 0 0.95340793 2.5852007552 1.0614601292 0 0.3301384392 3.9066242796 -0.6685040758 0 -1.2374050508 0.083265862 0.5033062787 0 -2.8566450243 -0.7389407508 -0.9449470884 0 -2.5793358005 -1.7122191409 0.2258841693 0 -1.1182161898 1.3281020737 1.3933983057 0 0.1308836623 -0.4270637469 0.0245895553 0 -4.3098071768 -0.3077612067 -1.0963664652 0 -5.2007954705 -1.4199532558 -1.6567008566 0 1.0578983531 -1.0592518573 0.8634208578 0 0.5140453029 -0.1995049891 -1.3001429814 0 2.3031934454 -1.470180805 0.3952175214 0 1.7530265844 -0.5933660875 -1.7916045832 0 -0.6975014162 3.1661206369 -0.2957396719 0 2.6374756525 -1.2328789187 -0.9321405979 0 1.3123718048 3.512821938 0.1909135651 0 -2.485459267 -1.1556046146 -1.8886179276 0 -3.4832883372 -2.137617588 0.6607757931 0 -1.9002707629 -2.5192603123 -0.0690471086 0 -0.6138677285 1.0740476602 2.3220647826 0 -2.1277201165 1.6800001907 1.6061070978 0 -4.3347876425 0.562126612 -1.759636784 0 -4.6737894174 0.0270976199 -0.1190401031 0 -4.8568786954 -1.7421899389 -2.6443923891 0 -5.2119006739 -2.2993113867 -1.0056178263 0 -6.2324443884 -1.0766276604 -1.7598748101 0 -0.1807464566 0.3123818046 -1.9521982174 0 3.0011697547 -1.957385491 1.0615159579 0 2.0294202153 -0.4016231698 -2.8198123469 0 -1.6821529435 3.1505797946 -0.7348841658 0 2.3110500678 3.9215139248 0.177650426 Gaussian 16 31-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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 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/CONF1/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 CONF1 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 2030.3443715590 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 -0.0443038054 0.000000 5.380752 0.000000 4.582768 6.695068 0.000000 3.050954 6.811172 2.246600 0.000000 4.290641 6.550671 2.927953 3.670399 0.000000 4.225213 6.001959 4.069864 4.540071 1.359827 0.000000 6.190684 6.907849 4.229825 5.641312 2.193379 2.264377 0.000000 3.193838 6.091898 1.421639 1.409699 2.467898 3.372073 4.295160 0.000000 5.057130 7.160762 1.444325 2.344929 4.338152 5.439861 5.640327 2.322800 0.000000 4.068997 7.010231 2.344919 1.429136 4.682819 5.625503 6.390334 2.258652 1.547584 0.000000 3.464448 6.806213 2.391067 2.378994 1.449861 2.445835 3.605267 1.534955 3.572487 3.569526 0.000000 2.771368 4.556586 2.431659 2.457504 2.932403 3.290195 4.393283 1.536821 3.156358 3.006232 2.552351 0.000000 6.318032 8.650263 2.413782 3.345080 5.123106 6.381761 6.282771 3.485902 1.523327 2.591405 4.365917 4.581540 0.000000 7.281094 9.417022 3.787064 4.360641 6.608524 7.829679 7.742105 4.757495 2.542718 3.240617 5.789850 5.677972 1.531276 0.000000 1.758518 4.011215 3.750349 3.050244 3.713596 3.651325 5.247509 2.589102 4.323938 3.749972 3.273501 1.400948 5.763486 6.756654 0.000000 4.040950 4.011834 2.736497 3.602150 3.399361 3.677607 4.158496 2.529816 3.432012 3.766440 3.500432 1.397681 4.829368 5.854574 2.390805 0.000000 2.682321 2.717073 4.858699 4.387493 4.685293 4.325728 5.825331 3.867909 5.380956 4.891457 4.531313 2.438112 6.878068 7.779636 1.392421 2.773070 0.000000 4.539997 2.726602 4.119067 4.794656 4.435192 4.345418 4.851379 3.829769 4.689040 4.908305 4.698970 2.440812 6.109245 7.004076 2.783777 1.389869 2.419438 0.000000 5.539404 7.049876 3.083584 4.509922 1.352404 2.214715 1.320357 3.230165 4.509199 5.254673 2.531502 3.701325 5.075196 6.569927 4.720048 3.715388 5.565688 4.730374 0.000000 3.985415 1.755245 4.989811 5.093743 4.975982 4.624744 5.639841 4.336755 5.516294 5.365250 5.106072 2.801370 7.010531 7.873911 2.397760 2.390030 1.389221 1.389210 5.556822 0.000000 5.449006 6.242595 4.646671 5.583350 2.091298 1.321812 1.363254 4.284951 6.062043 6.515187 3.482345 4.116586 6.918298 8.376592 4.628270 4.079454 5.084662 4.580975 2.096813 5.053596 0.000000 5.497582 6.731030 2.073336 3.162412 4.893404 5.875576 5.919665 2.968795 1.096313 2.188550 4.337025 3.322106 2.162116 2.738013 4.487581 3.202726 5.314702 4.276714 4.940786 5.212032 6.367274 0.000000 4.689964 8.005999 3.187566 2.043220 5.492553 6.492290 7.269255 3.162453 2.219758 1.089598 4.259286 4.048823 2.668156 2.972469 4.671864 4.855941 5.830897 5.984804 6.066726 6.389029 7.426075 2.908508 0.000000 3.900495 6.327641 2.989903 2.080076 5.196652 5.956262 6.828328 2.745928 2.202587 1.095185 4.189577 2.917472 3.428116 3.823949 3.428102 3.567322 4.357203 4.474690 5.815634 4.794877 6.839201 2.347944 1.784443 0.000000 2.788812 6.781111 3.331826 2.625652 2.060819 2.515762 4.225889 2.162945 4.357791 4.002539 1.086891 2.843657 5.220636 6.564337 3.077891 4.001814 4.323781 5.030381 3.352113 5.146163 3.768265 5.118989 4.616086 4.503789 0.000000 4.279603 7.853179 2.548568 2.601590 2.092086 3.257204 4.021539 2.135039 3.590332 3.690003 1.090035 3.470188 4.002007 5.449717 4.266527 4.354050 5.569819 5.636740 2.805548 6.134709 4.146835 4.514613 4.159979 4.526772 1.780877 0.000000 6.931779 8.853640 2.554134 4.072435 5.041572 6.325854 5.842754 3.865747 2.131056 3.492356 4.568882 4.909601 1.094192 2.165457 6.212114 4.929746 7.268869 6.196585 4.706764 7.247017 6.663457 2.527301 3.724522 4.275501 5.546855 4.177202 0.000000 6.191278 9.166325 2.687192 3.155455 4.993218 6.293077 6.355465 3.492736 2.137978 2.744254 4.077031 4.828227 1.095345 2.176256 5.915879 5.325409 7.154341 6.669813 5.069078 7.463462 6.934008 3.052700 2.590637 3.765481 4.851604 3.491517 1.758618 0.000000 7.649369 9.135833 4.078915 4.900282 6.980265 8.137511 7.919494 5.132337 2.809904 3.664231 6.301432 5.807822 2.180197 1.094372 6.910553 5.747496 7.783306 6.762979 6.848949 7.704320 8.585672 2.557129 3.601007 3.997221 7.113370 6.101347 2.522944 3.088900 0.000000 6.996870 9.451900 4.180114 4.180350 6.965873 8.132792 8.327153 4.873412 2.825892 2.965075 5.972576 5.754301 2.188214 1.094213 6.658936 6.105931 7.689372 7.213753 7.124232 7.921830 8.819224 3.085650 2.406473 3.448541 6.602646 5.671701 3.086373 2.547109 1.766920 0.000000 8.202064 10.466175 4.579249 5.206631 7.263609 8.544319 8.312123 5.605155 3.489149 4.206236 6.471568 6.640647 2.174381 1.092162 7.747973 6.818784 8.812288 8.000143 7.126023 8.909828 9.043941 3.750028 3.813543 4.869067 7.270216 5.981437 2.507313 2.517926 1.765652 1.762206 0.000000 4.901692 4.867660 2.313807 3.832570 3.399099 3.941338 3.850643 2.683006 3.046353 3.820508 3.619883 2.133444 4.262179 5.318759 3.367986 1.081638 3.854588 2.141413 3.339868 3.372050 4.130998 2.733263 4.872054 3.810672 4.363147 4.280493 4.165995 4.860997 5.154281 5.747127 6.212035 0.000000 2.788651 2.859303 5.834488 5.084129 5.487017 4.982812 6.671880 4.737233 6.310665 5.648047 5.279575 3.414036 7.799237 8.657353 2.149928 3.854006 1.080969 3.399810 6.463175 2.152173 5.790782 6.280863 6.499329 5.061422 4.883346 6.311312 8.253673 8.014792 8.690742 8.476112 9.695133 4.935474 0.000000 5.621358 2.871336 4.721636 5.702634 5.107121 5.014299 5.106533 4.685123 5.244286 5.677549 5.536308 3.419899 6.569998 7.393635 3.865558 2.155599 3.398998 1.081836 5.151295 2.150354 4.990141 4.671161 6.746712 5.243431 5.966865 6.419014 6.523490 7.239544 7.017763 7.702548 8.356884 2.479394 4.292948 0.000000 6.085456 7.700527 2.762042 4.495271 2.135669 3.239242 2.150657 3.337564 4.068406 5.037343 2.858153 4.082087 4.358367 5.841264 5.271161 4.045476 6.205767 5.189821 1.078252 6.157338 3.155234 4.529859 5.758210 5.712968 3.846837 2.800245 3.845345 4.368672 6.137125 6.498748 6.294842 3.433867 7.159041 5.544443 0.000000 6.005105 6.212884 5.656968 6.520112 3.131766 2.100011 2.154115 5.237340 7.048768 7.460372 4.468075 4.866896 7.958997 9.398082 5.181573 4.732430 5.396088 4.957166 3.137849 5.282609 1.079149 7.283756 8.397669 7.699328 4.611043 5.173737 7.694526 8.002655 9.561416 9.833289 10.085967 4.875566 5.984893 5.268170 4.168061 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3138230 0.1992440 0.1681665 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= 1.22D-06 NBF= 970 NBsUse= 966 1.00D-06 EigRej= 9.98D-07 NBFU= 966 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= 1081 1081 1081 1081 1081 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.92033319295 -1777.98587705495 -0.065543862001 -1777.98563195826 0.000245096689 -1777.98638674946 -0.000754791195 -1777.98641309329 -0.000026343830 -1777.98642127408 -0.000008180793 -1777.98642281130 -0.000001537218 -1777.98642287543 -0.000000064132 -1777.98642288578 -0.000000010342 -1777.98642288690 -0.000000001123 -1777.98642288680 0.000000000100 -1777.98642288688 -0.000000000082 -1777.98642289 12 1.771954423687e+03 -8.245895432617e+03 2.665654518290e+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. PT36327.400S Tue Aug 31 20:29:13 2021 GINC-CIBELES2-305 PAULAPLA 31-Aug-2021 0 Single Point etaconazole_RS CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9864229 RMSD=7.295e-09 Dipole=-1.6194941,-1.0059749,-0.4490563 Quadrupole=7.4571574,-7.3474196,-0.1097378,0.859339,2.0325229,3.2148808 PG=C01 [X(C14H15Cl2N3O2)] 0 0.730830497 -1.3570104825 2.5654051764 0 4.2096384594 -1.7450017833 -1.5211394204 0 -2.0602337046 0.4175375375 -0.6067714339 0 -1.96663567 -0.8876428315 1.2194149461 0 -0.3520769308 2.3742118583 0.7447211663 0 0.95340793 2.5852007552 1.0614601292 0 0.3301384392 3.9066242796 -0.6685040758 0 -1.2374050508 0.083265862 0.5033062787 0 -2.8566450243 -0.7389407508 -0.9449470884 0 -2.5793358005 -1.7122191409 0.2258841693 0 -1.1182161898 1.3281020737 1.3933983057 0 0.1308836623 -0.4270637469 0.0245895553 0 -4.3098071768 -0.3077612067 -1.0963664652 0 -5.2007954705 -1.4199532558 -1.6567008566 0 1.0578983531 -1.0592518573 0.8634208578 0 0.5140453029 -0.1995049891 -1.3001429814 0 2.3031934454 -1.470180805 0.3952175214 0 1.7530265844 -0.5933660875 -1.7916045832 0 -0.6975014162 3.1661206369 -0.2957396719 0 2.6374756525 -1.2328789187 -0.9321405979 0 1.3123718048 3.512821938 0.1909135651 0 -2.485459267 -1.1556046146 -1.8886179276 0 -3.4832883372 -2.137617588 0.6607757931 0 -1.9002707629 -2.5192603123 -0.0690471086 0 -0.6138677285 1.0740476602 2.3220647826 0 -2.1277201165 1.6800001907 1.6061070978 0 -4.3347876425 0.562126612 -1.759636784 0 -4.6737894174 0.0270976199 -0.1190401031 0 -4.8568786954 -1.7421899389 -2.6443923891 0 -5.2119006739 -2.2993113867 -1.0056178263 0 -6.2324443884 -1.0766276604 -1.7598748101 0 -0.1807464566 0.3123818046 -1.9521982174 0 3.0011697547 -1.957385491 1.0615159579 0 2.0294202153 -0.4016231698 -2.8198123469 0 -1.6821529435 3.1505797946 -0.7348841658 0 2.3110500678 3.9215139248 0.177650426