Gaussian 16 GINC-BELVIS7 PAULAPLA Optimization etaconazole_RS CONF32 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-2616244/Gau-15033.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616244/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF32/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etaconazole_RS CONF32 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 1.726 1.7241 1.3848 1.4162 1.4028 1.4149 1.3365 1.434 1.3414 1.3099 1.3063 1.3499 1.5305 1.5302 1.5401 1.5131 1.0992 1.0933 1.0935 1.0889 1.0911 1.3937 1.3932 1.5218 1.0939 1.0939 1.089 1.0908 1.0895 1.3888 1.3821 1.0812 1.3816 1.0805 1.3839 1.0807 1.0788 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 106.2083 107.2438 121.5336 109.6784 128.7429 102.5735 102.6179 105.257 109.3292 113.0954 106.6171 109.9474 112.1722 102.3541 109.969 109.6302 115.0944 110.1598 109.3808 104.5219 108.6467 111.2004 112.3236 111.6948 108.4075 113.2176 108.1105 109.0356 109.7686 108.259 108.3445 125.1321 117.7176 117.1149 113.1793 109.0097 107.8352 110.4736 109.7091 106.3755 111.5358 111.2829 110.8524 107.5362 107.8514 107.6017 122.9822 115.7133 121.3043 122.5682 118.9159 118.5156 119.7115 119.8312 120.456 118.7408 120.566 120.6931 110.1907 123.0744 126.7349 119.454 119.9916 120.5544 114.9364 121.7079 123.3541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -39.6634 -153.8559 80.3862 30.9473 153.7347 -85.9698 31.4113 147.4795 -90.6981 -11.5234 -131.6238 109.144 178.0237 0.2661 -91.1683 30.6687 148.258 86.1243 -152.0387 -34.4494 -0.5501 179.3957 -178.0995 1.8463 0.0944 179.6377 0.5592 -179.3841 -0.4132 -179.9481 -64.0182 175.0781 56.9952 -177.328 61.7682 -56.3146 62.2691 -58.6347 -176.7175 34.9183 -147.3176 152.2476 -29.9883 -89.3004 88.4637 -11.5743 106.0326 -131.912 -130.8242 -13.2173 108.8381 104.9622 -137.431 -15.3756 63.3241 -60.0395 -175.1327 178.2555 54.8919 -60.2013 -57.1222 179.5143 64.421 -1.161 178.6817 -178.9372 0.9054 -178.4024 1.8026 -0.4567 179.7483 -61.2622 58.8276 178.5408 61.2911 -178.6191 -58.906 178.2542 -61.656 58.0571 179.1065 -0.4703 -0.747 179.6762 -0.1531 179.91 179.6426 -0.2943 -179.9018 0.1032 -0.3277 179.6773 -179.6585 0.3365 0.2783 -179.7267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2082.1964632164 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.11D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.60D-07 NBFU= 565 Berny optimization. local minimum Step number 16 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00277 0.00458 0.00582 0.00755 0.00974 0.01467 0.01635 0.01859 0.02178 0.02257 0.02283 0.02294 0.02314 0.02321 0.02344 0.02613 0.02639 0.02993 0.03689 0.04014 0.04276 0.04316 0.04936 0.04989 0.05324 0.05593 0.05645 0.05652 0.05769 0.06340 0.07312 0.08098 0.08400 0.09330 0.09765 0.10469 0.11203 0.11293 0.12224 0.12988 0.15255 0.15798 0.15930 0.15983 0.16000 0.16001 0.16005 0.16014 0.16017 0.16046 0.19993 0.20957 0.21248 0.22002 0.22457 0.23490 0.24636 0.24827 0.25002 0.25228 0.26548 0.27380 0.29164 0.30337 0.30946 0.31111 0.31896 0.33078 0.33475 0.33789 0.34312 0.34379 0.34383 0.34402 0.34698 0.34733 0.34844 0.34917 0.34952 0.35869 0.35909 0.35933 0.36150 0.36321 0.38886 0.39346 0.39727 0.41122 0.42346 0.43451 0.45949 0.46359 0.48034 0.48306 0.48708 0.49069 0.53447 0.54787 0.60455 0.60982 0.67639 -1.75551521e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.31936 3.31759 2.65134 2.71549 2.69842 2.71703 2.56953 2.73347 2.55526 2.49827 2.49210 2.57561 2.90325 2.90986 2.91502 2.86668 2.07572 2.06572 2.06604 2.05743 2.05995 2.64764 2.64629 2.89265 2.07010 2.07151 2.06319 2.06725 2.06468 2.63642 2.62343 2.04505 2.62135 2.04271 2.62666 2.04447 2.03827 2.03913 1.84314 1.87445 2.12065 1.91117 2.25038 1.78733 1.79331 1.83486 1.89965 1.98270 1.84477 1.91806 1.97369 1.78155 1.91030 1.89363 2.02492 1.92276 1.92252 1.82616 1.88606 1.92037 1.95656 1.95945 1.91219 1.98662 1.88921 1.90495 1.90443 1.86757 1.91023 2.19078 2.04610 2.04555 1.96427 1.88865 1.88538 1.92891 1.92553 1.86786 1.93075 1.93756 1.93736 1.87896 1.89231 1.88496 2.15069 2.01484 2.11763 2.13852 2.06145 2.08318 2.08438 2.09356 2.10523 2.06857 2.11147 2.10314 1.92560 2.14088 2.21662 2.08066 2.09087 2.11165 2.00732 2.12332 2.15253 -0.69776 -2.66747 1.39993 0.61300 2.76774 -1.41709 0.48295 2.49107 -1.65700 -0.09614 -2.18384 2.01219 3.10214 0.00435 -1.59596 0.52460 2.60239 1.49253 -2.67009 -0.59230 -0.00860 3.12061 -3.10217 0.02704 0.00114 3.13632 0.00858 -3.11995 -0.00612 -3.14118 -1.14229 3.02881 0.96364 -3.10545 1.06564 -0.99953 1.07864 -1.03345 -3.09862 0.62703 -2.55776 2.67700 -0.50779 -1.54945 1.54894 -0.30898 1.73072 -2.39117 -2.38430 -0.34461 1.81668 1.69989 -2.54360 -0.38231 1.10964 -1.02696 -3.04348 3.11310 0.97650 -1.04002 -0.97098 -3.10758 1.15909 -0.02227 3.11042 -3.12068 0.01201 -3.10701 0.04325 -0.00495 -3.13787 -1.03119 1.05369 -3.13270 1.08256 -3.11575 -1.01896 -3.13837 -1.05349 1.04330 3.12250 -0.01225 -0.01084 3.13759 -0.00322 3.14031 3.12960 -0.01006 -3.13922 0.00222 -0.00451 3.13692 -3.13710 0.00465 0.00256 -3.13887 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 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0.00015 -0.00006 -0.00005 -0.00008 -0.00006 0.00005 0.00014 0.00025 -0.00002 -0.00003 0.00004 -0.00007 -0.00002 -0.00000 -0.00013 -0.00017 -0.00011 -0.00005 -0.00009 -0.00003 -0.00008 -0.00011 -0.00006 -0.00008 -0.00000 -0.00010 -0.00003 -0.00013 -0.00005 -0.00007 -0.00009 -0.00006 -0.00008 -0.00010 -0.00007 -0.00009 -0.00011 -0.00008 0.00005 0.00005 0.00006 0.00006 0.00006 0.00006 0.00007 0.00007 0.00007 0.00006 0.00014 -0.00002 0.00006 -0.00009 -0.00011 -0.00002 -0.00004 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00010 0.00010 0.00003 0.00002 -0.00004 -0.00005 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00006 0.00005 0.00004 0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00003 -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 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-0.00008 -0.00004 -0.00004 -0.00006 0.00004 0.00003 0.00004 0.00005 0.00005 0.00005 0.00003 0.00003 0.00003 0.00013 0.00013 0.00002 0.00001 -0.00011 -0.00012 -0.00000 -0.00001 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00003 0.00001 3.31933 3.31758 2.65135 2.71547 2.69840 2.71702 2.56951 2.73348 2.55525 2.49828 2.49212 2.57561 2.90327 2.90986 2.91503 2.86668 2.07572 2.06573 2.06605 2.05743 2.05996 2.64767 2.64628 2.89265 2.07011 2.07151 2.06320 2.06725 2.06469 2.63643 2.62344 2.04505 2.62136 2.04271 2.62666 2.04447 2.03827 2.03913 1.84312 1.87444 2.12065 1.91116 2.25038 1.78736 1.79332 1.83486 1.89966 1.98268 1.84473 1.91804 1.97376 1.78154 1.91032 1.89364 2.02495 1.92274 1.92250 1.82616 1.88606 1.92038 1.95657 1.95946 1.91216 1.98667 1.88923 1.90493 1.90445 1.86751 1.91022 2.19073 2.04614 2.04556 1.96426 1.88866 1.88538 1.92891 1.92554 1.86785 1.93076 1.93756 1.93737 1.87895 1.89230 1.88495 2.15069 2.01485 2.11761 2.13852 2.06144 2.08319 2.08439 2.09356 2.10522 2.06858 2.11147 2.10313 1.92560 2.14090 2.21661 2.08067 2.09087 2.11165 2.00730 2.12333 2.15253 -0.69782 -2.66748 1.39984 0.61305 2.76782 -1.41702 0.48298 2.49108 -1.65693 -0.09614 -2.18384 2.01221 3.10208 0.00436 -1.59562 0.52501 2.60278 1.49279 -2.66976 -0.59199 -0.00862 3.12063 -3.10212 0.02713 0.00115 3.13630 0.00861 -3.11997 -0.00614 -3.14118 -1.14241 3.02862 0.96348 -3.10555 1.06548 -0.99966 1.07854 -1.03361 -3.09875 0.62709 -2.55759 2.67703 -0.50765 -1.54944 1.54907 -0.30901 1.73068 -2.39123 -2.38437 -0.34467 1.81660 1.69985 -2.54364 -0.38237 1.10968 -1.02693 -3.04344 3.11315 0.97654 -1.03997 -0.97094 -3.10755 1.15912 -0.02214 3.11055 -3.12066 0.01202 -3.10712 0.04313 -0.00495 -3.13788 -1.03116 1.05373 -3.13267 1.08260 -3.11571 -1.01892 -3.13834 -1.05345 1.04333 3.12249 -0.01227 -0.01085 3.13758 -0.00324 3.14030 3.12959 -0.01006 -3.13924 0.00221 -0.00453 3.13692 -3.13707 0.00467 0.00259 -3.13885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001053 0.000230 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.963190e-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 1.7565 1.7556 1.403 1.437 1.4279 1.4378 1.3597 1.4465 1.3522 1.322 1.3188 1.363 1.5363 1.5398 1.5426 1.517 1.0984 1.0931 1.0933 1.0887 1.0901 1.4011 1.4004 1.5307 1.0955 1.0962 1.0918 1.0939 1.0926 1.3951 1.3883 1.0822 1.3872 1.081 1.39 1.0819 1.0786 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 36 105.6042 107.3981 121.5043 109.5017 128.9372 102.4067 102.749 105.1299 108.8422 113.6005 105.6978 109.8968 113.084 102.0753 109.4523 108.4973 116.0195 110.1658 110.1523 104.6314 108.0634 110.0289 112.1027 112.2682 109.5605 113.825 108.244 109.1458 109.1159 107.0039 109.4481 125.5222 117.2328 117.2015 112.5443 108.2115 108.0243 110.5182 110.325 107.0206 110.6241 111.0137 111.0027 107.6563 108.4211 108.0002 123.2255 115.4418 121.331 122.5284 118.1124 119.3573 119.426 119.9522 120.6206 118.5205 120.9783 120.5011 110.329 122.6635 127.0031 119.2133 119.7979 120.9888 115.0112 121.6571 123.3306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -39.9789 -152.835 80.2101 35.1222 158.5796 -81.1931 27.6712 142.7277 -94.939 -5.5087 -125.1246 115.29 177.7393 0.2493 -91.4419 30.0577 149.1057 85.5159 -152.9846 -33.9365 -0.4925 178.7976 -177.741 1.5491 0.0653 179.6978 0.4915 -178.7601 -0.3507 -179.9763 -65.4482 173.5379 55.2123 -177.9293 61.0568 -57.2689 61.8014 -59.2125 -177.5381 35.9263 -146.5488 153.3807 -29.0944 -88.7769 88.7479 -17.703 99.1628 -137.0042 -136.6106 -19.7448 104.0882 97.3965 -145.7377 -21.9047 63.5775 -58.8406 -174.3786 178.3674 55.9492 -59.5887 -55.6329 -178.0511 66.4109 -1.276 178.2137 -178.8015 0.6881 -178.0188 2.4781 -0.2837 -179.7868 -59.0827 60.3721 -179.4907 62.0259 -178.5193 -58.3821 -179.8151 -60.3604 59.7768 178.906 -0.702 -0.6212 179.7707 -0.1845 179.9265 179.3127 -0.5763 -179.8638 0.127 -0.2584 179.7324 -179.7427 0.2665 0.1468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0463065657 0 0 0 0 0 0 0 0 0 0 0 0 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 5.312105 0.000000 2.889964 6.772029 0.000000 4.507237 6.615737 2.215425 0.000000 3.291983 6.758364 2.908477 3.649374 0.000000 3.415600 6.083896 3.922017 4.483249 1.336548 0.000000 3.550783 7.691299 4.288330 5.656528 2.171480 2.242587 0.000000 3.220009 6.049155 1.384823 1.402835 2.475709 3.290764 4.367508 0.000000 3.655624 6.954249 1.416237 2.338131 4.288663 5.226017 5.663830 2.240167 0.000000 4.731281 7.023514 2.304565 1.414937 4.656951 5.559035 6.435404 2.268658 1.540115 0.000000 3.827551 6.754230 2.379715 2.353335 1.434028 2.418181 3.567883 1.530452 3.562346 3.525094 0.000000 2.746043 4.521847 2.433444 2.402932 3.025423 3.240971 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6.165593 5.119747 7.147550 2.339353 1.773783 0.000000 4.533977 6.557530 3.313888 2.615996 2.052532 2.539505 4.181587 2.157599 4.334196 3.982728 1.088884 2.770939 5.489735 6.243109 3.791053 3.099001 4.785805 4.250951 3.301653 4.967445 3.757657 4.865494 4.517126 4.606737 0.000000 4.570010 7.808203 2.595813 2.550358 2.065821 3.248817 3.923459 2.139907 3.692728 3.588981 1.091111 3.466250 4.442780 5.154552 4.379467 4.226266 5.647180 5.525553 2.700431 6.120660 4.094770 4.517258 3.837799 4.527428 1.767497 0.000000 5.158213 9.069769 2.646403 3.567112 5.167242 6.376193 6.277120 3.700121 2.136453 2.778358 4.473093 4.882037 1.093919 2.162670 5.464331 5.827550 6.740663 7.043293 5.112774 7.429322 6.894400 3.046559 2.486575 3.642730 5.359214 4.058878 0.000000 5.355124 8.679853 3.324988 4.052767 6.202039 7.243495 7.340049 4.301592 2.121303 2.800483 5.481692 5.061220 1.093877 2.152971 5.507975 5.855570 6.574680 6.876460 6.283591 7.183619 7.809502 2.474708 2.696102 3.169040 6.279519 5.333160 1.751556 0.000000 3.701020 8.550816 2.693823 4.741951 4.735846 5.741727 5.023213 4.070729 2.818153 4.251832 4.745898 4.833164 2.172225 1.089009 4.752566 6.120486 5.958713 7.110602 4.231605 7.027715 5.826342 3.133986 4.535567 4.992445 5.804298 4.660366 2.527520 3.068915 0.000000 3.967885 8.122216 3.356638 5.104966 5.843613 6.686801 6.303615 4.614232 2.796612 4.253305 5.699331 5.001792 2.170449 1.090808 4.792615 6.132312 5.759187 6.929929 5.591174 6.753644 6.883406 2.568759 4.642594 4.642517 6.654269 5.798723 3.075345 2.515647 1.758309 0.000000 5.243635 9.696737 3.952613 5.609846 6.362067 7.421855 6.763090 5.305166 3.475509 4.734118 6.145098 6.099719 2.164126 1.089543 6.127468 7.246359 7.253754 8.232948 5.919212 8.223141 7.576593 3.748589 4.738161 5.338220 7.161120 5.925690 2.502738 2.485856 1.760824 1.759476 0.000000 4.878819 4.819368 3.905272 2.374481 4.332775 4.482665 6.334685 2.659499 4.078488 3.268847 3.341698 2.137044 5.540603 6.534639 3.360320 1.081238 3.832062 2.122740 5.552229 3.354535 5.719604 4.126379 4.087551 3.113211 2.930444 4.074052 5.806480 5.916831 6.519605 6.602615 7.533414 0.000000 2.745580 2.834992 4.999508 5.752574 5.073556 4.561210 5.515226 4.735282 5.406633 6.048823 5.442760 3.399098 6.592216 6.496628 2.142245 3.831401 1.080536 3.382224 5.602987 2.142403 4.847748 4.702445 7.126869 5.972177 5.677069 6.440686 7.350091 7.129916 6.229868 5.959606 7.531936 4.912593 0.000000 5.576893 2.853615 5.736884 4.706118 5.875582 5.514617 7.503786 4.646898 5.837388 5.316659 5.321120 3.408922 7.335493 8.097591 3.854140 2.144088 3.383594 1.080689 7.071077 2.147018 6.594890 5.462152 6.247602 4.846682 4.858360 6.247993 7.837073 7.618076 8.099590 7.871361 9.149379 2.447907 4.278887 0.000000 3.808161 8.438195 3.064357 4.558113 2.131296 3.215785 2.134457 3.522785 4.377200 5.138661 2.835860 4.479486 4.674452 4.553955 4.618231 5.699560 5.891627 6.778154 1.078766 6.848750 3.131597 4.993799 5.486327 6.099625 3.781130 2.656075 4.430746 5.763819 3.612735 5.165282 5.202112 5.991831 6.296390 7.722139 0.000000 4.077817 6.698087 5.537966 6.487262 3.104287 2.089070 2.141667 5.195839 6.843446 7.436906 4.431888 4.937742 7.764952 7.584997 4.442327 5.725946 4.871199 6.072726 3.114318 5.678097 1.078571 6.924262 8.205364 8.012190 4.608612 5.131470 7.918848 8.756167 6.715443 7.683534 8.473417 6.370447 4.924945 6.905194 4.143501 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3421704 0.2203168 0.1773944 0 0 0 0 0 0 0 0 0 0 0 0 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 5.367509 0.000000 2.954560 6.847485 0.000000 4.582554 6.669698 2.247966 0.000000 3.346278 6.837899 2.945876 3.682568 0.000000 3.490374 6.173089 3.990759 4.532194 1.359738 0.000000 3.600516 7.780990 4.347354 5.716417 2.192385 2.264740 0.000000 3.265504 6.096944 1.403030 1.427944 2.499603 3.334130 4.410930 0.000000 3.742752 7.027083 1.436973 2.359493 4.342333 5.310861 5.748539 2.262304 0.000000 4.847079 7.175574 2.317717 1.437789 4.694832 5.639217 6.498424 2.309554 1.542563 0.000000 3.875286 6.818720 2.391886 2.363571 1.446490 2.448840 3.601513 1.536333 3.582595 3.531076 0.000000 2.783045 4.560783 2.463628 2.430375 3.067295 3.302637 4.740395 1.539833 3.005237 3.161391 2.566416 0.000000 4.575299 8.382527 2.412056 3.627838 5.269983 6.374090 6.344054 3.584865 1.516983 2.594954 4.649128 4.461467 0.000000 4.174784 8.576424 2.966242 4.779379 5.508489 6.522094 6.061508 4.324422 2.534743 3.945843 5.278829 4.984663 1.530725 0.000000 1.756527 4.016213 3.013237 3.729015 3.395524 3.342809 4.456756 2.615545 3.597130 4.213991 3.459536 1.401070 4.870812 4.976286 0.000000 4.048659 4.010308 3.659945 2.746316 4.056491 4.067564 5.869221 2.511090 3.916463 3.580893 3.349041 1.400356 5.432643 6.149690 2.391179 0.000000 2.671574 2.717249 4.378660 4.829178 4.537677 4.139854 5.398852 3.886371 4.782861 5.296261 4.669908 2.437661 6.059238 6.102646 1.395135 2.767208 0.000000 4.541454 2.727526 4.853204 4.112154 5.054100 4.748105 6.621868 3.818216 5.034270 4.806416 4.586021 2.445196 6.527318 7.105033 2.788341 1.388262 2.416952 0.000000 3.414205 7.747131 3.256417 4.582790 1.352185 2.214697 1.318763 3.370240 4.683697 5.338624 2.525709 4.046650 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6.248393 5.330409 7.300715 2.367634 1.786197 0.000000 4.582070 6.621265 3.322608 2.602716 2.064889 2.564672 4.216932 2.154351 4.343059 3.983295 1.088747 2.793948 5.530781 6.269837 3.823089 3.124867 4.824798 4.284434 3.326819 5.001733 3.792944 4.821111 4.450921 4.637966 0.000000 4.600079 7.864201 2.568723 2.539866 2.077232 3.282737 3.958672 2.127933 3.672978 3.533616 1.090080 3.477031 4.466161 5.192973 4.398030 4.242899 5.673988 5.550604 2.722535 6.144591 4.134147 4.465590 3.692015 4.490546 1.778751 0.000000 5.155443 9.126345 2.631603 3.669828 5.200472 6.433670 6.298719 3.747778 2.130715 2.796512 4.518389 4.914589 1.095451 2.172236 5.477693 5.876368 6.759015 7.090741 5.127942 7.458626 6.938415 3.049347 2.502355 3.630011 5.411257 4.084166 0.000000 5.407662 8.737800 3.344336 4.117556 6.261745 7.330574 7.417584 4.344663 2.128840 2.821459 5.524473 5.093613 1.096195 2.170354 5.543587 5.884195 6.612459 6.907715 6.344197 7.215094 7.900318 2.506598 2.774531 3.144377 6.315511 5.345134 1.762005 0.000000 3.562155 8.427558 2.650039 4.759616 4.746448 5.749032 5.058458 4.034412 2.787554 4.234550 4.752191 4.732220 2.170823 1.091795 4.618499 6.024773 5.813310 6.996383 4.269838 6.887885 5.842258 3.084237 4.520175 4.968555 5.800514 4.687660 2.529779 3.077887 0.000000 3.945873 8.031781 3.379280 5.130293 5.910562 6.760415 6.416617 4.615730 2.804326 4.265217 5.736680 4.943604 2.177329 1.093940 4.724654 6.057000 5.670386 6.836500 5.690889 6.650545 6.979065 2.572919 4.684926 4.639988 6.672020 5.834763 3.084182 2.523597 1.764435 0.000000 5.161946 9.635560 3.945053 5.680511 6.390242 7.456219 6.789295 5.319811 3.482967 4.761489 6.179958 6.063573 2.176169 1.092584 6.058557 7.216731 7.171610 8.186201 5.949094 8.149034 7.604884 3.763012 4.791667 5.343039 7.192280 5.964576 2.512904 2.519061 1.771906 1.768938 0.000000 4.914944 4.865266 3.906649 2.347276 4.361139 4.529445 6.380394 2.648058 4.061261 3.313216 3.353205 2.135491 5.547628 6.489813 3.368846 1.082195 3.849370 2.138108 5.584336 3.369594 5.773563 4.026039 4.144310 3.198472 2.943752 4.076038 5.852504 5.926719 6.431763 6.521534 7.509415 0.000000 2.766802 2.858704 5.055299 5.798627 5.130565 4.636035 5.583864 4.761836 5.473101 6.175740 5.483538 3.412423 6.606985 6.413752 2.149594 3.848151 1.080953 3.397426 5.656824 2.149455 4.931579 4.740924 7.232923 6.195926 5.717253 6.469402 7.359139 7.170150 6.076968 5.874531 7.435751 4.930310 0.000000 5.622901 2.873018 5.775971 4.718821 5.928985 5.578689 7.571064 4.665644 5.861662 5.420028 5.359586 3.424110 7.357962 8.041641 3.870221 2.154967 3.397058 1.081885 7.127198 2.151508 6.668176 5.406586 6.372676 5.019026 4.897036 6.279811 7.896170 7.649968 7.991624 7.773161 9.109623 2.475741 4.291269 0.000000 3.823331 8.498004 3.075500 4.597476 2.136842 3.240101 2.148192 3.540299 4.414607 5.141903 2.851794 4.501308 4.716884 4.621092 4.641645 5.728886 5.921535 6.813350 1.078608 6.879143 3.153698 5.026911 5.389072 6.137848 3.801515 2.673157 4.426580 5.805452 3.676987 5.270343 5.237015 6.008268 6.327690 7.762023 0.000000 4.152879 6.810452 5.616275 6.549256 3.130691 2.099890 2.153658 5.247207 6.946372 7.534253 4.469692 5.007046 7.847284 7.638707 4.526140 5.800048 4.965458 6.157862 3.136093 5.768631 1.079061 7.012659 8.211586 8.185651 4.646839 5.172470 7.962803 8.851635 6.722973 7.777490 8.494629 6.432440 5.026053 6.988601 4.166021 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3320354 0.2170324 0.1747510 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= 585 585 585 585 585 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 2051.3969778039 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 -0.0446234531 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2068.3336444620 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 -0.0466744223 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2055.3590087379 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 -0.0451733493 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2064.6610866015 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 -0.0459205518 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2060.2346187076 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 -0.0454643753 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2062.5606754816 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 -0.0457918017 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2062.6244864361 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 -0.0458167083 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2062.6138569804 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 -0.0458157435 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2062.6312671493 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 -0.0458116525 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2062.5267042600 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 -0.0457972503 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2062.4306904749 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 -0.0457883337 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2062.4021008413 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 -0.0457799215 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2062.3126623980 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 -0.0457679242 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2062.3438578327 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 -0.0457704590 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2062.3438529589 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 -0.0457710957 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= 2.20D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.91D-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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.40818081418 -1777.59271816130 -0.184537347122 -1777.87623704232 -0.283518881017 -1777.89436537304 -0.018128330717 -1777.91039861677 -0.016033243732 -1777.91126107594 -0.000862459171 -1777.91136229688 -0.000101220938 -1777.91137215065 -0.000009853773 -1777.91137260482 -0.000000454169 -1777.91137268877 -0.000000083950 -1777.91137269210 -0.000000003334 -1777.91137269321 -0.000000001111 -1777.91137269353 -0.000000000311 -1777.91137269348 0.000000000049 -1777.91137269352 -0.000000000043 -1777.91137269 15 1.772941072197e+03 -8.350232858359e+03 2.717230256817e+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. 7.57977622e-01 -1.73313535e+00 -5.61186136e-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 -0.005172766 0.009126765 -0.010628763 0.012996801 -0.005159247 -0.004522507 -0.006944606 0.012340126 -0.006719407 0.000605607 -0.002881088 0.016272947 -0.009835468 -0.005709385 0.005303679 0.016628296 -0.006871909 0.006934804 -0.000878513 0.012148241 -0.009438917 0.011003326 0.004664527 0.002427972 -0.005301375 -0.008528948 -0.004338354 -0.007767544 -0.010169538 -0.002784231 -0.003463389 -0.001250167 0.007695865 0.000796793 -0.000946659 0.000467914 -0.002802619 -0.001082774 0.000190123 -0.000722599 0.001777836 -0.002977549 0.002446337 -0.003981857 0.002282563 -0.000685223 -0.002065387 0.005141106 0.002487211 0.001206721 -0.004514672 0.001501742 -0.003165939 0.004205506 -0.017118586 0.000667784 -0.000421056 -0.005848691 0.002513758 0.001733833 0.014482573 0.009510274 -0.006247801 0.001273725 0.001187715 0.000213553 0.000098822 0.001149421 0.000550222 0.001750423 -0.000412638 0.000309719 0.000499115 -0.001448737 -0.000533041 -0.000863290 -0.001511691 -0.001475349 0.000535345 0.001122378 0.001459365 -0.000232475 -0.001975460 -0.000039283 0.001443508 0.001569748 0.001192285 0.001513463 -0.001163596 -0.001289268 -0.002254069 0.000131068 -0.000689860 -0.001746845 0.000451945 0.000511575 0.000162142 0.000145623 -0.000482279 0.000929025 -0.000682060 0.000206395 -0.000020667 -0.000877190 0.000199629 0.000504469 0.000170340 -0.000196719 0.017118586 0.005357769 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.91544380066 -1777.91544528917 -0.000001488508 -1777.91544530013 -0.000000010963 -1777.91544530893 -0.000000008800 -1777.91544531041 -0.000000001476 -1777.91544531091 -0.000000000502 -1777.91544531096 -0.000000000048 -1777.91544531100 -0.000000000037 -1777.91544531 8 1.772280552904e+03 -8.310089873424e+03 2.697595793346e+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) PT113857.600S Tue Aug 31 21:26:48 2021 8.01427422e-01 -1.79140397e+00 -5.58098093e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9154453 7.291E-9 6.069E-6 5.4774975,-6.476166,0.9986685,3.2498073,-0.7748912,0.6678987 C01 [X(C14H15Cl2N3O2)] -1.3457649 -1.444107 0.5161003 0.000005339 -0.000003345 0.000008197 -0.000003144 0.000001054 0.000000139 -0.000006829 -0.000000682 -0.000005636 0.000010486 0.000005304 0.000001833 -0.000004052 0.000006956 0.000016189 -0.000012619 -0.000000916 -0.000005470 0.000008298 0.000001827 0.000001651 0.000001888 -0.000005411 0.000000071 -0.000005639 0.000004388 0.000000272 0.000004062 0.000000791 -0.000007360 0.000005115 -0.000004260 -0.000003270 0.000003983 -0.000014457 0.000025631 0.000004412 -0.000000138 -0.000003187 0.000000824 -0.000001075 0.000002901 -0.000006393 0.000014075 -0.000026559 -0.000008152 0.000005870 -0.000005402 -0.000006828 0.000002227 0.000001743 0.000002548 -0.000000339 -0.000005109 -0.000005953 -0.000015532 0.000003138 0.000009773 -0.000005375 0.000001821 0.000011822 0.000007797 -0.000006425 0.000001131 -0.000001658 -0.000000716 -0.000000749 -0.000001486 0.000000631 -0.000000927 -0.000001838 0.000000124 -0.000002459 0.000000595 0.000003003 -0.000002939 -0.000003665 -0.000001536 -0.000001572 -0.000000437 -0.000000250 -0.000000376 -0.000000326 0.000000431 0.000000021 0.000001347 -0.000000194 -0.000000306 0.000000434 -0.000001095 -0.000000634 0.000001513 -0.000000741 -0.000000768 0.000000138 0.000001143 0.000000350 0.000001066 -0.000000561 0.000000685 0.000000044 -0.000000184 -0.000000560 0.000003786 0.000003575 0.000000165 0.000001728 0.000001203 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-BELVIS7 PAULAPLA Optimization etaconazole_RS CONF32 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 CONF32 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/CONF32/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 1.7565 1.7556 1.403 1.437 1.4279 1.4378 1.3597 1.4465 1.3522 1.322 1.3188 1.363 1.5363 1.5398 1.5426 1.517 1.0984 1.0931 1.0933 1.0887 1.0901 1.4011 1.4004 1.5307 1.0955 1.0962 1.0918 1.0939 1.0926 1.3951 1.3883 1.0822 1.3872 1.081 1.39 1.0819 1.0786 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 36 105.6042 107.3981 121.5043 109.5017 128.9372 102.4067 102.749 105.1299 108.8422 113.6005 105.6978 109.8968 113.084 102.0753 109.4523 108.4973 116.0195 110.1658 110.1523 104.6314 108.0634 110.0289 112.1027 112.2682 109.5605 113.825 108.244 109.1458 109.1159 107.0039 109.4481 125.5222 117.2328 117.2015 112.5443 108.2115 108.0243 110.5182 110.325 107.0206 110.6241 111.0137 111.0027 107.6563 108.4211 108.0002 123.2255 115.4418 121.331 122.5284 118.1124 119.3573 119.426 119.9522 120.6206 118.5205 120.9783 120.5011 110.329 122.6635 127.0031 119.2133 119.7979 120.9888 115.0112 121.6571 123.3306 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -39.9789 -152.835 80.2101 35.1222 158.5796 -81.1931 27.6712 142.7277 -94.939 -5.5087 -125.1246 115.29 177.7393 0.2493 -91.4419 30.0577 149.1057 85.5159 -152.9846 -33.9365 -0.4925 178.7976 -177.741 1.5491 0.0653 179.6978 0.4915 -178.7601 -0.3507 -179.9763 -65.4482 173.5379 55.2123 -177.9293 61.0568 -57.2689 61.8014 -59.2125 -177.5381 35.9263 -146.5488 153.3807 -29.0944 -88.7769 88.7479 -17.703 99.1628 -137.0042 -136.6106 -19.7448 104.0882 97.3965 -145.7377 -21.9047 63.5775 -58.8406 -174.3786 178.3674 55.9492 -59.5887 -55.6329 -178.0511 66.4109 -1.276 178.2137 -178.8015 0.6881 -178.0188 2.4781 -0.2837 -179.7868 -59.0827 60.3721 -179.4907 62.0259 -178.5193 -58.3821 -179.8151 -60.3604 59.7768 178.906 -0.702 -0.6212 179.7707 -0.1845 179.9265 179.3127 -0.5763 -179.8638 0.127 -0.2584 179.7324 -179.7427 0.2665 0.1468 -179.844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00237 0.00252 0.00373 0.00771 0.00982 0.01060 0.01188 0.01307 0.01739 0.01762 0.02074 0.02278 0.02361 0.02461 0.02670 0.03023 0.03418 0.03506 0.03665 0.03797 0.03848 0.04316 0.04519 0.04597 0.04615 0.04685 0.04915 0.04942 0.05817 0.06351 0.06996 0.07228 0.07324 0.08393 0.08535 0.09364 0.10112 0.10704 0.10803 0.10934 0.11352 0.11585 0.11801 0.12228 0.12275 0.12402 0.13423 0.14236 0.14971 0.15852 0.16042 0.16123 0.17046 0.18286 0.18974 0.19987 0.20589 0.21019 0.21505 0.23202 0.23447 0.24035 0.24170 0.25556 0.25731 0.25952 0.26363 0.28404 0.28757 0.29437 0.31270 0.31723 0.32312 0.32462 0.32695 0.33146 0.33243 0.33516 0.33753 0.34065 0.34245 0.34368 0.34941 0.35357 0.36194 0.36271 0.36474 0.36695 0.37015 0.37146 0.38359 0.41157 0.41579 0.42657 0.45614 0.45973 0.46484 0.50527 0.51046 0.60293 0.60408 Angle between quadratic step and forces= 74.02 degrees. 1 2 0.00044457 0.00000010 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.31936 3.31759 2.65134 2.71549 2.69842 2.71703 2.56953 2.73347 2.55526 2.49827 2.49210 2.57561 2.90325 2.90986 2.91502 2.86668 2.07572 2.06572 2.06604 2.05743 2.05995 2.64764 2.64629 2.89265 2.07010 2.07151 2.06319 2.06725 2.06468 2.63642 2.62343 2.04505 2.62135 2.04271 2.62666 2.04447 2.03827 2.03913 1.84314 1.87445 2.12065 1.91117 2.25038 1.78733 1.79331 1.83486 1.89965 1.98270 1.84477 1.91806 1.97369 1.78155 1.91030 1.89363 2.02492 1.92276 1.92252 1.82616 1.88606 1.92037 1.95656 1.95945 1.91219 1.98662 1.88921 1.90495 1.90443 1.86757 1.91023 2.19078 2.04610 2.04555 1.96427 1.88865 1.88538 1.92891 1.92553 1.86786 1.93075 1.93756 1.93736 1.87896 1.89231 1.88496 2.15069 2.01484 2.11763 2.13852 2.06145 2.08318 2.08438 2.09356 2.10523 2.06857 2.11147 2.10314 1.92560 2.14088 2.21662 2.08066 2.09087 2.11165 2.00732 2.12332 2.15253 -0.69776 -2.66747 1.39993 0.61300 2.76774 -1.41709 0.48295 2.49107 -1.65700 -0.09614 -2.18384 2.01219 3.10214 0.00435 -1.59596 0.52460 2.60239 1.49253 -2.67009 -0.59230 -0.00860 3.12061 -3.10217 0.02704 0.00114 3.13632 0.00858 -3.11995 -0.00612 -3.14118 -1.14229 3.02881 0.96364 -3.10545 1.06564 -0.99953 1.07864 -1.03345 -3.09862 0.62703 -2.55776 2.67700 -0.50779 -1.54945 1.54894 -0.30898 1.73072 -2.39117 -2.38430 -0.34461 1.81668 1.69989 -2.54360 -0.38231 1.10964 -1.02696 -3.04348 3.11310 0.97650 -1.04002 -0.97098 -3.10758 1.15909 -0.02227 3.11042 -3.12068 0.01201 -3.10701 0.04325 -0.00495 -3.13787 -1.03119 1.05369 -3.13270 1.08256 -3.11575 -1.01896 -3.13837 -1.05349 1.04330 3.12250 -0.01225 -0.01084 3.13759 -0.00322 3.14031 3.12960 -0.01006 -3.13922 0.00222 -0.00451 3.13692 -3.13710 0.00465 0.00256 -3.13887 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.50763 -1.54951 1.54907 -0.30929 1.73041 -2.39149 -2.38465 -0.34495 1.81634 1.69956 -2.54393 -0.38264 1.10973 -1.02688 -3.04338 3.11319 0.97659 -1.03992 -0.97091 -3.10751 1.15917 -0.02194 3.11066 -3.12053 0.01207 -3.10721 0.04306 -0.00498 -3.13790 -1.03109 1.05379 -3.13261 1.08266 -3.11564 -1.01885 -3.13827 -1.05339 1.04340 3.12239 -0.01235 -0.01088 3.13758 -0.00324 3.14029 3.12957 -0.01008 -3.13925 0.00219 -0.00456 3.13688 -3.13704 0.00470 0.00261 -3.13883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.002004 0.000445 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.471507e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2062.3438529589 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 -0.0457710957 0.000000 5.367509 0.000000 2.954560 6.847485 0.000000 4.582554 6.669698 2.247966 0.000000 3.346278 6.837899 2.945876 3.682568 0.000000 3.490374 6.173089 3.990759 4.532194 1.359738 0.000000 3.600516 7.780990 4.347354 5.716417 2.192385 2.264740 0.000000 3.265504 6.096944 1.403030 1.427944 2.499603 3.334130 4.410930 0.000000 3.742752 7.027083 1.436973 2.359493 4.342333 5.310861 5.748539 2.262304 0.000000 4.847079 7.175574 2.317717 1.437789 4.694832 5.639217 6.498424 2.309554 1.542563 0.000000 3.875286 6.818720 2.391886 2.363571 1.446490 2.448840 3.601513 1.536333 3.582595 3.531076 0.000000 2.783045 4.560783 2.463628 2.430375 3.067295 3.302637 4.740395 1.539833 3.005237 3.161391 2.566416 0.000000 4.575299 8.382527 2.412056 3.627838 5.269983 6.374090 6.344054 3.584865 1.516983 2.594954 4.649128 4.461467 0.000000 4.174784 8.576424 2.966242 4.779379 5.508489 6.522094 6.061508 4.324422 2.534743 3.945843 5.278829 4.984663 1.530725 0.000000 1.756527 4.016213 3.013237 3.729015 3.395524 3.342809 4.456756 2.615545 3.597130 4.213991 3.459536 1.401070 4.870812 4.976286 0.000000 4.048659 4.010308 3.659945 2.746316 4.056491 4.067564 5.869221 2.511090 3.916463 3.580893 3.349041 1.400356 5.432643 6.149690 2.391179 0.000000 2.671574 2.717249 4.378660 4.829178 4.537677 4.139854 5.398852 3.886371 4.782861 5.296261 4.669908 2.437661 6.059238 6.102646 1.395135 2.767208 0.000000 4.541454 2.727526 4.853204 4.112154 5.054100 4.748105 6.621868 3.818216 5.034270 4.806416 4.586021 2.445196 6.527318 7.105033 2.788341 1.388262 2.416952 0.000000 3.414205 7.747131 3.256417 4.582790 1.352185 2.214697 1.318763 3.370240 4.683697 5.338624 2.525709 4.046650 5.271018 5.203477 4.088745 5.215854 5.263191 6.185911 0.000000 3.977912 1.755592 5.125434 4.969019 5.240272 4.765972 6.402971 4.341633 5.379948 5.530392 5.118347 2.805228 6.781770 7.067039 2.402541 2.387883 1.387157 1.389967 6.190163 0.000000 3.589118 6.821838 4.638074 5.617653 2.090234 1.322029 1.362956 4.315563 6.009776 6.584144 3.482619 4.297512 6.880856 6.751322 3.991435 5.212449 4.707728 5.787041 2.095254 5.552325 0.000000 3.390402 6.271234 2.067111 2.930246 4.755258 5.509079 6.045347 2.675459 1.098421 2.180428 4.142669 2.820164 2.157752 2.752796 3.127523 3.670763 4.119217 4.556826 5.144234 4.727925 6.178444 0.000000 5.712997 8.250624 2.921683 2.058358 5.214687 6.291721 6.995167 3.069627 2.200769 1.093132 3.991674 4.156396 2.673217 4.169808 5.229366 4.558515 6.362677 5.820203 5.750105 6.601787 7.209004 3.042332 0.000000 5.308869 6.847542 3.189678 2.083098 5.508797 6.300726 7.339969 3.020218 2.202945 1.093301 4.346649 3.422748 3.229570 4.534873 4.440715 3.506616 5.298476 4.542117 6.248393 5.330409 7.300715 2.367634 1.786197 0.000000 4.582070 6.621265 3.322608 2.602716 2.064889 2.564672 4.216932 2.154351 4.343059 3.983295 1.088747 2.793948 5.530781 6.269837 3.823089 3.124867 4.824798 4.284434 3.326819 5.001733 3.792944 4.821111 4.450921 4.637966 0.000000 4.600079 7.864201 2.568723 2.539866 2.077232 3.282737 3.958672 2.127933 3.672978 3.533616 1.090080 3.477031 4.466161 5.192973 4.398030 4.242899 5.673988 5.550604 2.722535 6.144591 4.134147 4.465590 3.692015 4.490546 1.778751 0.000000 5.155443 9.126345 2.631603 3.669828 5.200472 6.433670 6.298719 3.747778 2.130715 2.796512 4.518389 4.914589 1.095451 2.172236 5.477693 5.876368 6.759015 7.090741 5.127942 7.458626 6.938415 3.049347 2.502355 3.630011 5.411257 4.084166 0.000000 5.407662 8.737800 3.344336 4.117556 6.261745 7.330574 7.417584 4.344663 2.128840 2.821459 5.524473 5.093613 1.096195 2.170354 5.543587 5.884195 6.612459 6.907715 6.344197 7.215094 7.900318 2.506598 2.774531 3.144377 6.315511 5.345134 1.762005 0.000000 3.562155 8.427558 2.650039 4.759616 4.746448 5.749032 5.058458 4.034412 2.787554 4.234550 4.752191 4.732220 2.170823 1.091795 4.618499 6.024773 5.813310 6.996383 4.269838 6.887885 5.842258 3.084237 4.520175 4.968555 5.800514 4.687660 2.529779 3.077887 0.000000 3.945873 8.031781 3.379280 5.130293 5.910562 6.760415 6.416617 4.615730 2.804326 4.265217 5.736680 4.943604 2.177329 1.093940 4.724654 6.057000 5.670386 6.836500 5.690889 6.650545 6.979065 2.572919 4.684926 4.639988 6.672020 5.834763 3.084182 2.523597 1.764435 0.000000 5.161946 9.635560 3.945053 5.680511 6.390242 7.456219 6.789295 5.319811 3.482967 4.761489 6.179958 6.063573 2.176169 1.092584 6.058557 7.216731 7.171610 8.186201 5.949094 8.149034 7.604884 3.763012 4.791667 5.343039 7.192280 5.964576 2.512904 2.519061 1.771906 1.768938 0.000000 4.914944 4.865266 3.906649 2.347276 4.361139 4.529445 6.380394 2.648058 4.061261 3.313216 3.353205 2.135491 5.547628 6.489813 3.368846 1.082195 3.849370 2.138108 5.584336 3.369594 5.773563 4.026039 4.144310 3.198472 2.943752 4.076038 5.852504 5.926719 6.431763 6.521534 7.509415 0.000000 2.766802 2.858704 5.055299 5.798627 5.130565 4.636035 5.583864 4.761836 5.473101 6.175740 5.483538 3.412423 6.606985 6.413752 2.149594 3.848151 1.080953 3.397426 5.656824 2.149455 4.931579 4.740924 7.232923 6.195926 5.717253 6.469402 7.359139 7.170150 6.076968 5.874531 7.435751 4.930310 0.000000 5.622901 2.873018 5.775971 4.718821 5.928985 5.578689 7.571064 4.665644 5.861662 5.420028 5.359586 3.424110 7.357962 8.041641 3.870221 2.154967 3.397058 1.081885 7.127198 2.151508 6.668176 5.406586 6.372676 5.019026 4.897036 6.279811 7.896170 7.649968 7.991624 7.773161 9.109623 2.475741 4.291269 0.000000 3.823331 8.498004 3.075500 4.597476 2.136842 3.240101 2.148192 3.540299 4.414607 5.141903 2.851794 4.501308 4.716884 4.621092 4.641645 5.728886 5.921535 6.813350 1.078608 6.879143 3.153698 5.026911 5.389072 6.137848 3.801515 2.673157 4.426580 5.805452 3.676987 5.270343 5.237015 6.008268 6.327690 7.762023 0.000000 4.152879 6.810452 5.616275 6.549256 3.130691 2.099890 2.153658 5.247207 6.946372 7.534253 4.469692 5.007046 7.847284 7.638707 4.526140 5.800048 4.965458 6.157862 3.136093 5.768631 1.079061 7.012659 8.211586 8.185651 4.646839 5.172470 7.962803 8.851635 6.722973 7.777490 8.494629 6.432440 5.026053 6.988601 4.166021 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3320354 0.2170324 0.1747510 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= 2.20D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.91D-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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91544531082 -1777.91544531088 -0.000000000058 -1777.91544531 2 1.772280552384e+03 -8.310089871943e+03 2.697595792385e+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. 11114 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= 830000000 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 81.35% of shell-pairs survive, threshold= 0.20 IRatSp=81. 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= 2.40D+02 6.25D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 6.08D+01 9.44D-01. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 5.84D-01 5.37D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 4.03D-03 5.65D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 1.25D-05 4.49D-04. 101 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 2.25D-08 1.19D-05. 45 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 3.05D-11 3.96D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.58D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 689 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.509 0.888 189.030 4.634 22.046 185.351 364.081 7.213 272.035 8.414 51.206 311.458 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT77525.900S Tue Aug 31 22:20:45 2021 8.01428274e-01 -1.79140368e+00 -5.58098284e-01 2.50509027e+02 8.87937398e-01 1.89030184e+02 4.63384265e+00 2.20456289e+01 1.85350724e+02 -2.9012 -0.0017 -0.0008 -0.0008 1.2114 6.1693 26.6307 31.0520 40.3222 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 26.6303 31.0502 40.3045 55.5293 74.4631 82.9460 101.1139 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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/CONF32/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 CONF32 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 2062.3438529589 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 -0.0457710957 0.000000 5.367509 0.000000 2.954560 6.847485 0.000000 4.582554 6.669698 2.247966 0.000000 3.346278 6.837899 2.945876 3.682568 0.000000 3.490374 6.173089 3.990759 4.532194 1.359738 0.000000 3.600516 7.780990 4.347354 5.716417 2.192385 2.264740 0.000000 3.265504 6.096944 1.403030 1.427944 2.499603 3.334130 4.410930 0.000000 3.742752 7.027083 1.436973 2.359493 4.342333 5.310861 5.748539 2.262304 0.000000 4.847079 7.175574 2.317717 1.437789 4.694832 5.639217 6.498424 2.309554 1.542563 0.000000 3.875286 6.818720 2.391886 2.363571 1.446490 2.448840 3.601513 1.536333 3.582595 3.531076 0.000000 2.783045 4.560783 2.463628 2.430375 3.067295 3.302637 4.740395 1.539833 3.005237 3.161391 2.566416 0.000000 4.575299 8.382527 2.412056 3.627838 5.269983 6.374090 6.344054 3.584865 1.516983 2.594954 4.649128 4.461467 0.000000 4.174784 8.576424 2.966242 4.779379 5.508489 6.522094 6.061508 4.324422 2.534743 3.945843 5.278829 4.984663 1.530725 0.000000 1.756527 4.016213 3.013237 3.729015 3.395524 3.342809 4.456756 2.615545 3.597130 4.213991 3.459536 1.401070 4.870812 4.976286 0.000000 4.048659 4.010308 3.659945 2.746316 4.056491 4.067564 5.869221 2.511090 3.916463 3.580893 3.349041 1.400356 5.432643 6.149690 2.391179 0.000000 2.671574 2.717249 4.378660 4.829178 4.537677 4.139854 5.398852 3.886371 4.782861 5.296261 4.669908 2.437661 6.059238 6.102646 1.395135 2.767208 0.000000 4.541454 2.727526 4.853204 4.112154 5.054100 4.748105 6.621868 3.818216 5.034270 4.806416 4.586021 2.445196 6.527318 7.105033 2.788341 1.388262 2.416952 0.000000 3.414205 7.747131 3.256417 4.582790 1.352185 2.214697 1.318763 3.370240 4.683697 5.338624 2.525709 4.046650 5.271018 5.203477 4.088745 5.215854 5.263191 6.185911 0.000000 3.977912 1.755592 5.125434 4.969019 5.240272 4.765972 6.402971 4.341633 5.379948 5.530392 5.118347 2.805228 6.781770 7.067039 2.402541 2.387883 1.387157 1.389967 6.190163 0.000000 3.589118 6.821838 4.638074 5.617653 2.090234 1.322029 1.362956 4.315563 6.009776 6.584144 3.482619 4.297512 6.880856 6.751322 3.991435 5.212449 4.707728 5.787041 2.095254 5.552325 0.000000 3.390402 6.271234 2.067111 2.930246 4.755258 5.509079 6.045347 2.675459 1.098421 2.180428 4.142669 2.820164 2.157752 2.752796 3.127523 3.670763 4.119217 4.556826 5.144234 4.727925 6.178444 0.000000 5.712997 8.250624 2.921683 2.058358 5.214687 6.291721 6.995167 3.069627 2.200769 1.093132 3.991674 4.156396 2.673217 4.169808 5.229366 4.558515 6.362677 5.820203 5.750105 6.601787 7.209004 3.042332 0.000000 5.308869 6.847542 3.189678 2.083098 5.508797 6.300726 7.339969 3.020218 2.202945 1.093301 4.346649 3.422748 3.229570 4.534873 4.440715 3.506616 5.298476 4.542117 6.248393 5.330409 7.300715 2.367634 1.786197 0.000000 4.582070 6.621265 3.322608 2.602716 2.064889 2.564672 4.216932 2.154351 4.343059 3.983295 1.088747 2.793948 5.530781 6.269837 3.823089 3.124867 4.824798 4.284434 3.326819 5.001733 3.792944 4.821111 4.450921 4.637966 0.000000 4.600079 7.864201 2.568723 2.539866 2.077232 3.282737 3.958672 2.127933 3.672978 3.533616 1.090080 3.477031 4.466161 5.192973 4.398030 4.242899 5.673988 5.550604 2.722535 6.144591 4.134147 4.465590 3.692015 4.490546 1.778751 0.000000 5.155443 9.126345 2.631603 3.669828 5.200472 6.433670 6.298719 3.747778 2.130715 2.796512 4.518389 4.914589 1.095451 2.172236 5.477693 5.876368 6.759015 7.090741 5.127942 7.458626 6.938415 3.049347 2.502355 3.630011 5.411257 4.084166 0.000000 5.407662 8.737800 3.344336 4.117556 6.261745 7.330574 7.417584 4.344663 2.128840 2.821459 5.524473 5.093613 1.096195 2.170354 5.543587 5.884195 6.612459 6.907715 6.344197 7.215094 7.900318 2.506598 2.774531 3.144377 6.315511 5.345134 1.762005 0.000000 3.562155 8.427558 2.650039 4.759616 4.746448 5.749032 5.058458 4.034412 2.787554 4.234550 4.752191 4.732220 2.170823 1.091795 4.618499 6.024773 5.813310 6.996383 4.269838 6.887885 5.842258 3.084237 4.520175 4.968555 5.800514 4.687660 2.529779 3.077887 0.000000 3.945873 8.031781 3.379280 5.130293 5.910562 6.760415 6.416617 4.615730 2.804326 4.265217 5.736680 4.943604 2.177329 1.093940 4.724654 6.057000 5.670386 6.836500 5.690889 6.650545 6.979065 2.572919 4.684926 4.639988 6.672020 5.834763 3.084182 2.523597 1.764435 0.000000 5.161946 9.635560 3.945053 5.680511 6.390242 7.456219 6.789295 5.319811 3.482967 4.761489 6.179958 6.063573 2.176169 1.092584 6.058557 7.216731 7.171610 8.186201 5.949094 8.149034 7.604884 3.763012 4.791667 5.343039 7.192280 5.964576 2.512904 2.519061 1.771906 1.768938 0.000000 4.914944 4.865266 3.906649 2.347276 4.361139 4.529445 6.380394 2.648058 4.061261 3.313216 3.353205 2.135491 5.547628 6.489813 3.368846 1.082195 3.849370 2.138108 5.584336 3.369594 5.773563 4.026039 4.144310 3.198472 2.943752 4.076038 5.852504 5.926719 6.431763 6.521534 7.509415 0.000000 2.766802 2.858704 5.055299 5.798627 5.130565 4.636035 5.583864 4.761836 5.473101 6.175740 5.483538 3.412423 6.606985 6.413752 2.149594 3.848151 1.080953 3.397426 5.656824 2.149455 4.931579 4.740924 7.232923 6.195926 5.717253 6.469402 7.359139 7.170150 6.076968 5.874531 7.435751 4.930310 0.000000 5.622901 2.873018 5.775971 4.718821 5.928985 5.578689 7.571064 4.665644 5.861662 5.420028 5.359586 3.424110 7.357962 8.041641 3.870221 2.154967 3.397058 1.081885 7.127198 2.151508 6.668176 5.406586 6.372676 5.019026 4.897036 6.279811 7.896170 7.649968 7.991624 7.773161 9.109623 2.475741 4.291269 0.000000 3.823331 8.498004 3.075500 4.597476 2.136842 3.240101 2.148192 3.540299 4.414607 5.141903 2.851794 4.501308 4.716884 4.621092 4.641645 5.728886 5.921535 6.813350 1.078608 6.879143 3.153698 5.026911 5.389072 6.137848 3.801515 2.673157 4.426580 5.805452 3.676987 5.270343 5.237015 6.008268 6.327690 7.762023 0.000000 4.152879 6.810452 5.616275 6.549256 3.130691 2.099890 2.153658 5.247207 6.946372 7.534253 4.469692 5.007046 7.847284 7.638707 4.526140 5.800048 4.965458 6.157862 3.136093 5.768631 1.079061 7.012659 8.211586 8.185651 4.646839 5.172470 7.962803 8.851635 6.722973 7.777490 8.494629 6.432440 5.026053 6.988601 4.166021 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3320354 0.2170324 0.1747510 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= 2.20D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.91D-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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91544531102 -1777.91544531 1 1.772280552617e+03 -8.310089876624e+03 2.697595796832e+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. PT616.500S Tue Aug 31 22:21:16 2021 GINC-BELVIS7 PAULAPLA 31-Aug-2021 0 Wavefunction etaconazole_RS CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9154453 RMSD=2.884e-09 Dipole=-1.3457659,-1.4441065,0.5161008 Quadrupole=5.4774929,-6.4761632,0.9986704,3.2498091,-0.7748891,0.667897 PG=C01 [X(C14H15Cl2N3O2)] 0 0.0057212917 0.8171560229 -1.8231392481 0 4.2795926902 -2.3071215203 -0.9382287291 0 -2.0610075043 0.0423780438 0.1409829228 0 -1.6037522162 -1.1578881316 1.9858756914 0 -0.380008496 2.2227585021 1.1890142484 0 0.9524803566 2.4776260144 1.0973395707 0 -0.2328118316 3.9782568341 -0.116018537 0 -1.0595477729 -0.1809760662 1.0978962826 0 -2.6216532309 -1.2503692707 -0.140749003 0 -2.5486245831 -1.9409276641 1.2366750778 0 -0.883648349 1.092819304 1.9386250333 0 0.2620124832 -0.6960218741 0.498486762 0 -4.0102212462 -1.0817692911 -0.7278522245 0 -3.9937316373 -0.3534100805 -2.0740842224 0 0.7994605779 -0.3125620993 -0.7372739617 0 1.0143809129 -1.5855653299 1.2754373296 0 2.0259223635 -0.8085099637 -1.180251297 0 2.2408141332 -2.0861892498 0.8600957912 0 -1.0642610275 3.1268349392 0.4522319404 0 2.7351577991 -1.6892948783 -0.3768794356 0 0.985455051 3.5357617622 0.3054927526 0 -1.9676570645 -1.7651434137 -0.8575652685 0 -3.5062737947 -1.9112501496 1.7629487208 0 -2.2030220134 -2.9755898693 1.163601496 0 -0.1916727619 0.8890550689 2.7541125884 0 -1.8628051263 1.34273875 2.3473639334 0 -4.6242563716 -0.535764959 -0.0033847914 0 -4.4546318961 -2.0776382203 -0.8391571957 0 -3.5489242262 0.6381597431 -1.9694322617 0 -3.4038612962 -0.9055157058 -2.8116049609 0 -5.0057843864 -0.237862914 -2.4692270195 0 0.6114640837 -1.8943245431 2.231194829 0 2.4180023324 -0.5004619936 -2.1393337346 0 2.8017779013 -2.7715998919 1.4813896424 0 -2.1387711139 3.1090844894 0.3599955836 0 1.9158557702 4.0065025973 0.027767851 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=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF32/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 CONF32 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 2062.3438529589 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 -0.0457710957 0.000000 5.367509 0.000000 2.954560 6.847485 0.000000 4.582554 6.669698 2.247966 0.000000 3.346278 6.837899 2.945876 3.682568 0.000000 3.490374 6.173089 3.990759 4.532194 1.359738 0.000000 3.600516 7.780990 4.347354 5.716417 2.192385 2.264740 0.000000 3.265504 6.096944 1.403030 1.427944 2.499603 3.334130 4.410930 0.000000 3.742752 7.027083 1.436973 2.359493 4.342333 5.310861 5.748539 2.262304 0.000000 4.847079 7.175574 2.317717 1.437789 4.694832 5.639217 6.498424 2.309554 1.542563 0.000000 3.875286 6.818720 2.391886 2.363571 1.446490 2.448840 3.601513 1.536333 3.582595 3.531076 0.000000 2.783045 4.560783 2.463628 2.430375 3.067295 3.302637 4.740395 1.539833 3.005237 3.161391 2.566416 0.000000 4.575299 8.382527 2.412056 3.627838 5.269983 6.374090 6.344054 3.584865 1.516983 2.594954 4.649128 4.461467 0.000000 4.174784 8.576424 2.966242 4.779379 5.508489 6.522094 6.061508 4.324422 2.534743 3.945843 5.278829 4.984663 1.530725 0.000000 1.756527 4.016213 3.013237 3.729015 3.395524 3.342809 4.456756 2.615545 3.597130 4.213991 3.459536 1.401070 4.870812 4.976286 0.000000 4.048659 4.010308 3.659945 2.746316 4.056491 4.067564 5.869221 2.511090 3.916463 3.580893 3.349041 1.400356 5.432643 6.149690 2.391179 0.000000 2.671574 2.717249 4.378660 4.829178 4.537677 4.139854 5.398852 3.886371 4.782861 5.296261 4.669908 2.437661 6.059238 6.102646 1.395135 2.767208 0.000000 4.541454 2.727526 4.853204 4.112154 5.054100 4.748105 6.621868 3.818216 5.034270 4.806416 4.586021 2.445196 6.527318 7.105033 2.788341 1.388262 2.416952 0.000000 3.414205 7.747131 3.256417 4.582790 1.352185 2.214697 1.318763 3.370240 4.683697 5.338624 2.525709 4.046650 5.271018 5.203477 4.088745 5.215854 5.263191 6.185911 0.000000 3.977912 1.755592 5.125434 4.969019 5.240272 4.765972 6.402971 4.341633 5.379948 5.530392 5.118347 2.805228 6.781770 7.067039 2.402541 2.387883 1.387157 1.389967 6.190163 0.000000 3.589118 6.821838 4.638074 5.617653 2.090234 1.322029 1.362956 4.315563 6.009776 6.584144 3.482619 4.297512 6.880856 6.751322 3.991435 5.212449 4.707728 5.787041 2.095254 5.552325 0.000000 3.390402 6.271234 2.067111 2.930246 4.755258 5.509079 6.045347 2.675459 1.098421 2.180428 4.142669 2.820164 2.157752 2.752796 3.127523 3.670763 4.119217 4.556826 5.144234 4.727925 6.178444 0.000000 5.712997 8.250624 2.921683 2.058358 5.214687 6.291721 6.995167 3.069627 2.200769 1.093132 3.991674 4.156396 2.673217 4.169808 5.229366 4.558515 6.362677 5.820203 5.750105 6.601787 7.209004 3.042332 0.000000 5.308869 6.847542 3.189678 2.083098 5.508797 6.300726 7.339969 3.020218 2.202945 1.093301 4.346649 3.422748 3.229570 4.534873 4.440715 3.506616 5.298476 4.542117 6.248393 5.330409 7.300715 2.367634 1.786197 0.000000 4.582070 6.621265 3.322608 2.602716 2.064889 2.564672 4.216932 2.154351 4.343059 3.983295 1.088747 2.793948 5.530781 6.269837 3.823089 3.124867 4.824798 4.284434 3.326819 5.001733 3.792944 4.821111 4.450921 4.637966 0.000000 4.600079 7.864201 2.568723 2.539866 2.077232 3.282737 3.958672 2.127933 3.672978 3.533616 1.090080 3.477031 4.466161 5.192973 4.398030 4.242899 5.673988 5.550604 2.722535 6.144591 4.134147 4.465590 3.692015 4.490546 1.778751 0.000000 5.155443 9.126345 2.631603 3.669828 5.200472 6.433670 6.298719 3.747778 2.130715 2.796512 4.518389 4.914589 1.095451 2.172236 5.477693 5.876368 6.759015 7.090741 5.127942 7.458626 6.938415 3.049347 2.502355 3.630011 5.411257 4.084166 0.000000 5.407662 8.737800 3.344336 4.117556 6.261745 7.330574 7.417584 4.344663 2.128840 2.821459 5.524473 5.093613 1.096195 2.170354 5.543587 5.884195 6.612459 6.907715 6.344197 7.215094 7.900318 2.506598 2.774531 3.144377 6.315511 5.345134 1.762005 0.000000 3.562155 8.427558 2.650039 4.759616 4.746448 5.749032 5.058458 4.034412 2.787554 4.234550 4.752191 4.732220 2.170823 1.091795 4.618499 6.024773 5.813310 6.996383 4.269838 6.887885 5.842258 3.084237 4.520175 4.968555 5.800514 4.687660 2.529779 3.077887 0.000000 3.945873 8.031781 3.379280 5.130293 5.910562 6.760415 6.416617 4.615730 2.804326 4.265217 5.736680 4.943604 2.177329 1.093940 4.724654 6.057000 5.670386 6.836500 5.690889 6.650545 6.979065 2.572919 4.684926 4.639988 6.672020 5.834763 3.084182 2.523597 1.764435 0.000000 5.161946 9.635560 3.945053 5.680511 6.390242 7.456219 6.789295 5.319811 3.482967 4.761489 6.179958 6.063573 2.176169 1.092584 6.058557 7.216731 7.171610 8.186201 5.949094 8.149034 7.604884 3.763012 4.791667 5.343039 7.192280 5.964576 2.512904 2.519061 1.771906 1.768938 0.000000 4.914944 4.865266 3.906649 2.347276 4.361139 4.529445 6.380394 2.648058 4.061261 3.313216 3.353205 2.135491 5.547628 6.489813 3.368846 1.082195 3.849370 2.138108 5.584336 3.369594 5.773563 4.026039 4.144310 3.198472 2.943752 4.076038 5.852504 5.926719 6.431763 6.521534 7.509415 0.000000 2.766802 2.858704 5.055299 5.798627 5.130565 4.636035 5.583864 4.761836 5.473101 6.175740 5.483538 3.412423 6.606985 6.413752 2.149594 3.848151 1.080953 3.397426 5.656824 2.149455 4.931579 4.740924 7.232923 6.195926 5.717253 6.469402 7.359139 7.170150 6.076968 5.874531 7.435751 4.930310 0.000000 5.622901 2.873018 5.775971 4.718821 5.928985 5.578689 7.571064 4.665644 5.861662 5.420028 5.359586 3.424110 7.357962 8.041641 3.870221 2.154967 3.397058 1.081885 7.127198 2.151508 6.668176 5.406586 6.372676 5.019026 4.897036 6.279811 7.896170 7.649968 7.991624 7.773161 9.109623 2.475741 4.291269 0.000000 3.823331 8.498004 3.075500 4.597476 2.136842 3.240101 2.148192 3.540299 4.414607 5.141903 2.851794 4.501308 4.716884 4.621092 4.641645 5.728886 5.921535 6.813350 1.078608 6.879143 3.153698 5.026911 5.389072 6.137848 3.801515 2.673157 4.426580 5.805452 3.676987 5.270343 5.237015 6.008268 6.327690 7.762023 0.000000 4.152879 6.810452 5.616275 6.549256 3.130691 2.099890 2.153658 5.247207 6.946372 7.534253 4.469692 5.007046 7.847284 7.638707 4.526140 5.800048 4.965458 6.157862 3.136093 5.768631 1.079061 7.012659 8.211586 8.185651 4.646839 5.172470 7.962803 8.851635 6.722973 7.777490 8.494629 6.432440 5.026053 6.988601 4.166021 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3320354 0.2170324 0.1747510 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= 2.20D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.91D-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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91544531102 -1777.91544531 1 1.772280552617e+03 -8.310089876624e+03 2.697595796832e+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 4.9283 251.58 0.0069 0.000 83 87 0.20303 84 86 -0.28092 84 87 -0.22471 85 86 0.44362 85 87 -0.34888 -1777.73433297 2 Singlet-A 5.3766 230.60 0.0507 0.000 83 86 0.14027 83 87 0.11642 84 86 0.34334 85 86 0.43010 85 87 0.39578 3 Singlet-A 5.5606 222.97 0.0146 0.000 83 86 0.52331 83 87 -0.30003 84 86 0.22623 85 87 -0.27413 4 Singlet-A 5.6244 220.44 0.0094 0.000 83 86 0.28802 83 87 0.45999 84 86 -0.10673 84 87 0.41864 85 86 -0.10716 5 Singlet-A 5.8115 213.34 0.0023 0.000 85 88 -0.45976 85 89 0.48349 6 Singlet-A 5.8431 212.19 0.0048 0.000 79 86 -0.14412 80 86 0.13021 81 86 0.56455 82 86 0.31742 84 86 -0.10789 7 Singlet-A 5.8816 210.80 0.0143 0.000 81 86 -0.29258 81 87 -0.10769 82 86 0.54749 82 88 -0.17293 84 87 0.13109 85 89 -0.12662 8 Singlet-A 5.9390 208.76 0.0077 0.000 79 87 -0.16204 80 87 0.14672 81 86 -0.14888 81 87 0.60219 82 87 0.17362 9 Singlet-A 5.9680 207.75 0.0428 0.000 81 86 -0.10651 81 87 -0.13092 82 86 0.11973 82 87 0.50529 82 88 0.20788 83 86 0.11912 83 87 -0.11994 84 86 -0.19365 85 87 0.14373 85 88 0.13018 85 89 0.15154 10 Singlet-A 6.0081 206.36 0.0048 0.000 80 86 0.11539 82 86 0.18512 82 87 -0.32104 82 88 0.32457 82 89 0.15319 82 90 -0.13600 85 88 0.27992 85 89 0.29276 PT33238.900S Tue Aug 31 22:44:26 2021 GINC-BELVIS7 PAULAPLA 31-Aug-2021 0 Electronic spectrum etaconazole_RS CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9154453 RMSD=2.325e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 0.0057212917 0.8171560229 -1.8231392481 0 4.2795926902 -2.3071215203 -0.9382287291 0 -2.0610075043 0.0423780438 0.1409829228 0 -1.6037522162 -1.1578881316 1.9858756914 0 -0.380008496 2.2227585021 1.1890142484 0 0.9524803566 2.4776260144 1.0973395707 0 -0.2328118316 3.9782568341 -0.116018537 0 -1.0595477729 -0.1809760662 1.0978962826 0 -2.6216532309 -1.2503692707 -0.140749003 0 -2.5486245831 -1.9409276641 1.2366750778 0 -0.883648349 1.092819304 1.9386250333 0 0.2620124832 -0.6960218741 0.498486762 0 -4.0102212462 -1.0817692911 -0.7278522245 0 -3.9937316373 -0.3534100805 -2.0740842224 0 0.7994605779 -0.3125620993 -0.7372739617 0 1.0143809129 -1.5855653299 1.2754373296 0 2.0259223635 -0.8085099637 -1.180251297 0 2.2408141332 -2.0861892498 0.8600957912 0 -1.0642610275 3.1268349392 0.4522319404 0 2.7351577991 -1.6892948783 -0.3768794356 0 0.985455051 3.5357617622 0.3054927526 0 -1.9676570645 -1.7651434137 -0.8575652685 0 -3.5062737947 -1.9112501496 1.7629487208 0 -2.2030220134 -2.9755898693 1.163601496 0 -0.1916727619 0.8890550689 2.7541125884 0 -1.8628051263 1.34273875 2.3473639334 0 -4.6242563716 -0.535764959 -0.0033847914 0 -4.4546318961 -2.0776382203 -0.8391571957 0 -3.5489242262 0.6381597431 -1.9694322617 0 -3.4038612962 -0.9055157058 -2.8116049609 0 -5.0057843864 -0.237862914 -2.4692270195 0 0.6114640837 -1.8943245431 2.231194829 0 2.4180023324 -0.5004619936 -2.1393337346 0 2.8017779013 -2.7715998919 1.4813896424 0 -2.1387711139 3.1090844894 0.3599955836 0 1.9158557702 4.0065025973 0.027767851 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=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF32/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 CONF32 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 2062.3438529589 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 -0.0457710957 0.000000 5.367509 0.000000 2.954560 6.847485 0.000000 4.582554 6.669698 2.247966 0.000000 3.346278 6.837899 2.945876 3.682568 0.000000 3.490374 6.173089 3.990759 4.532194 1.359738 0.000000 3.600516 7.780990 4.347354 5.716417 2.192385 2.264740 0.000000 3.265504 6.096944 1.403030 1.427944 2.499603 3.334130 4.410930 0.000000 3.742752 7.027083 1.436973 2.359493 4.342333 5.310861 5.748539 2.262304 0.000000 4.847079 7.175574 2.317717 1.437789 4.694832 5.639217 6.498424 2.309554 1.542563 0.000000 3.875286 6.818720 2.391886 2.363571 1.446490 2.448840 3.601513 1.536333 3.582595 3.531076 0.000000 2.783045 4.560783 2.463628 2.430375 3.067295 3.302637 4.740395 1.539833 3.005237 3.161391 2.566416 0.000000 4.575299 8.382527 2.412056 3.627838 5.269983 6.374090 6.344054 3.584865 1.516983 2.594954 4.649128 4.461467 0.000000 4.174784 8.576424 2.966242 4.779379 5.508489 6.522094 6.061508 4.324422 2.534743 3.945843 5.278829 4.984663 1.530725 0.000000 1.756527 4.016213 3.013237 3.729015 3.395524 3.342809 4.456756 2.615545 3.597130 4.213991 3.459536 1.401070 4.870812 4.976286 0.000000 4.048659 4.010308 3.659945 2.746316 4.056491 4.067564 5.869221 2.511090 3.916463 3.580893 3.349041 1.400356 5.432643 6.149690 2.391179 0.000000 2.671574 2.717249 4.378660 4.829178 4.537677 4.139854 5.398852 3.886371 4.782861 5.296261 4.669908 2.437661 6.059238 6.102646 1.395135 2.767208 0.000000 4.541454 2.727526 4.853204 4.112154 5.054100 4.748105 6.621868 3.818216 5.034270 4.806416 4.586021 2.445196 6.527318 7.105033 2.788341 1.388262 2.416952 0.000000 3.414205 7.747131 3.256417 4.582790 1.352185 2.214697 1.318763 3.370240 4.683697 5.338624 2.525709 4.046650 5.271018 5.203477 4.088745 5.215854 5.263191 6.185911 0.000000 3.977912 1.755592 5.125434 4.969019 5.240272 4.765972 6.402971 4.341633 5.379948 5.530392 5.118347 2.805228 6.781770 7.067039 2.402541 2.387883 1.387157 1.389967 6.190163 0.000000 3.589118 6.821838 4.638074 5.617653 2.090234 1.322029 1.362956 4.315563 6.009776 6.584144 3.482619 4.297512 6.880856 6.751322 3.991435 5.212449 4.707728 5.787041 2.095254 5.552325 0.000000 3.390402 6.271234 2.067111 2.930246 4.755258 5.509079 6.045347 2.675459 1.098421 2.180428 4.142669 2.820164 2.157752 2.752796 3.127523 3.670763 4.119217 4.556826 5.144234 4.727925 6.178444 0.000000 5.712997 8.250624 2.921683 2.058358 5.214687 6.291721 6.995167 3.069627 2.200769 1.093132 3.991674 4.156396 2.673217 4.169808 5.229366 4.558515 6.362677 5.820203 5.750105 6.601787 7.209004 3.042332 0.000000 5.308869 6.847542 3.189678 2.083098 5.508797 6.300726 7.339969 3.020218 2.202945 1.093301 4.346649 3.422748 3.229570 4.534873 4.440715 3.506616 5.298476 4.542117 6.248393 5.330409 7.300715 2.367634 1.786197 0.000000 4.582070 6.621265 3.322608 2.602716 2.064889 2.564672 4.216932 2.154351 4.343059 3.983295 1.088747 2.793948 5.530781 6.269837 3.823089 3.124867 4.824798 4.284434 3.326819 5.001733 3.792944 4.821111 4.450921 4.637966 0.000000 4.600079 7.864201 2.568723 2.539866 2.077232 3.282737 3.958672 2.127933 3.672978 3.533616 1.090080 3.477031 4.466161 5.192973 4.398030 4.242899 5.673988 5.550604 2.722535 6.144591 4.134147 4.465590 3.692015 4.490546 1.778751 0.000000 5.155443 9.126345 2.631603 3.669828 5.200472 6.433670 6.298719 3.747778 2.130715 2.796512 4.518389 4.914589 1.095451 2.172236 5.477693 5.876368 6.759015 7.090741 5.127942 7.458626 6.938415 3.049347 2.502355 3.630011 5.411257 4.084166 0.000000 5.407662 8.737800 3.344336 4.117556 6.261745 7.330574 7.417584 4.344663 2.128840 2.821459 5.524473 5.093613 1.096195 2.170354 5.543587 5.884195 6.612459 6.907715 6.344197 7.215094 7.900318 2.506598 2.774531 3.144377 6.315511 5.345134 1.762005 0.000000 3.562155 8.427558 2.650039 4.759616 4.746448 5.749032 5.058458 4.034412 2.787554 4.234550 4.752191 4.732220 2.170823 1.091795 4.618499 6.024773 5.813310 6.996383 4.269838 6.887885 5.842258 3.084237 4.520175 4.968555 5.800514 4.687660 2.529779 3.077887 0.000000 3.945873 8.031781 3.379280 5.130293 5.910562 6.760415 6.416617 4.615730 2.804326 4.265217 5.736680 4.943604 2.177329 1.093940 4.724654 6.057000 5.670386 6.836500 5.690889 6.650545 6.979065 2.572919 4.684926 4.639988 6.672020 5.834763 3.084182 2.523597 1.764435 0.000000 5.161946 9.635560 3.945053 5.680511 6.390242 7.456219 6.789295 5.319811 3.482967 4.761489 6.179958 6.063573 2.176169 1.092584 6.058557 7.216731 7.171610 8.186201 5.949094 8.149034 7.604884 3.763012 4.791667 5.343039 7.192280 5.964576 2.512904 2.519061 1.771906 1.768938 0.000000 4.914944 4.865266 3.906649 2.347276 4.361139 4.529445 6.380394 2.648058 4.061261 3.313216 3.353205 2.135491 5.547628 6.489813 3.368846 1.082195 3.849370 2.138108 5.584336 3.369594 5.773563 4.026039 4.144310 3.198472 2.943752 4.076038 5.852504 5.926719 6.431763 6.521534 7.509415 0.000000 2.766802 2.858704 5.055299 5.798627 5.130565 4.636035 5.583864 4.761836 5.473101 6.175740 5.483538 3.412423 6.606985 6.413752 2.149594 3.848151 1.080953 3.397426 5.656824 2.149455 4.931579 4.740924 7.232923 6.195926 5.717253 6.469402 7.359139 7.170150 6.076968 5.874531 7.435751 4.930310 0.000000 5.622901 2.873018 5.775971 4.718821 5.928985 5.578689 7.571064 4.665644 5.861662 5.420028 5.359586 3.424110 7.357962 8.041641 3.870221 2.154967 3.397058 1.081885 7.127198 2.151508 6.668176 5.406586 6.372676 5.019026 4.897036 6.279811 7.896170 7.649968 7.991624 7.773161 9.109623 2.475741 4.291269 0.000000 3.823331 8.498004 3.075500 4.597476 2.136842 3.240101 2.148192 3.540299 4.414607 5.141903 2.851794 4.501308 4.716884 4.621092 4.641645 5.728886 5.921535 6.813350 1.078608 6.879143 3.153698 5.026911 5.389072 6.137848 3.801515 2.673157 4.426580 5.805452 3.676987 5.270343 5.237015 6.008268 6.327690 7.762023 0.000000 4.152879 6.810452 5.616275 6.549256 3.130691 2.099890 2.153658 5.247207 6.946372 7.534253 4.469692 5.007046 7.847284 7.638707 4.526140 5.800048 4.965458 6.157862 3.136093 5.768631 1.079061 7.012659 8.211586 8.185651 4.646839 5.172470 7.962803 8.851635 6.722973 7.777490 8.494629 6.432440 5.026053 6.988601 4.166021 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3320354 0.2170324 0.1747510 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= 1.02D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 6.14D-07 NBFU= 967 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1083 1083 1083 1083 1083 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91942451637 -1777.98493795150 -0.065513435125 -1777.98466895393 0.000268997571 -1777.98544165499 -0.000772701062 -1777.98547518425 -0.000033529261 -1777.98548390933 -0.000008725085 -1777.98548531196 -0.000001402625 -1777.98548538549 -0.000000073534 -1777.98548540111 -0.000000015615 -1777.98548540205 -0.000000000937 -1777.98548540240 -0.000000000356 -1777.98548540251 -0.000000000111 -1777.98548540 12 1.771963054881e+03 -8.310210851571e+03 2.697964229425e+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. PT34440.400S Tue Aug 31 23:08:26 2021 GINC-BELVIS7 PAULAPLA 31-Aug-2021 0 Single Point etaconazole_RS CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9854854 RMSD=7.412e-09 Dipole=-1.329414,-1.3920313,0.5222744 Quadrupole=5.3019672,-6.3394987,1.0375315,3.1547594,-0.7194375,0.6576237 PG=C01 [X(C14H15Cl2N3O2)] 0 0.0057212917 0.8171560229 -1.8231392481 0 4.2795926902 -2.3071215203 -0.9382287291 0 -2.0610075043 0.0423780438 0.1409829228 0 -1.6037522162 -1.1578881316 1.9858756914 0 -0.380008496 2.2227585021 1.1890142484 0 0.9524803566 2.4776260144 1.0973395707 0 -0.2328118316 3.9782568341 -0.116018537 0 -1.0595477729 -0.1809760662 1.0978962826 0 -2.6216532309 -1.2503692707 -0.140749003 0 -2.5486245831 -1.9409276641 1.2366750778 0 -0.883648349 1.092819304 1.9386250333 0 0.2620124832 -0.6960218741 0.498486762 0 -4.0102212462 -1.0817692911 -0.7278522245 0 -3.9937316373 -0.3534100805 -2.0740842224 0 0.7994605779 -0.3125620993 -0.7372739617 0 1.0143809129 -1.5855653299 1.2754373296 0 2.0259223635 -0.8085099637 -1.180251297 0 2.2408141332 -2.0861892498 0.8600957912 0 -1.0642610275 3.1268349392 0.4522319404 0 2.7351577991 -1.6892948783 -0.3768794356 0 0.985455051 3.5357617622 0.3054927526 0 -1.9676570645 -1.7651434137 -0.8575652685 0 -3.5062737947 -1.9112501496 1.7629487208 0 -2.2030220134 -2.9755898693 1.163601496 0 -0.1916727619 0.8890550689 2.7541125884 0 -1.8628051263 1.34273875 2.3473639334 0 -4.6242563716 -0.535764959 -0.0033847914 0 -4.4546318961 -2.0776382203 -0.8391571957 0 -3.5489242262 0.6381597431 -1.9694322617 0 -3.4038612962 -0.9055157058 -2.8116049609 0 -5.0057843864 -0.237862914 -2.4692270195 0 0.6114640837 -1.8943245431 2.231194829 0 2.4180023324 -0.5004619936 -2.1393337346 0 2.8017779013 -2.7715998919 1.4813896424 0 -2.1387711139 3.1090844894 0.3599955836 0 1.9158557702 4.0065025973 0.027767851