Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization etaconazole_RR CONF34 water EM64L-G16RevC.01 21-Jul-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 scrf=(smd,Solvent=Water) 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-2556783/Gau-71482.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2556783/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF34/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etaconazole_RR CONF34 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 1.7322 1.7269 1.3984 1.4253 1.4002 1.4198 1.3361 1.4381 1.335 1.307 1.309 1.3471 1.5403 1.5261 1.5195 1.5215 1.0924 1.0902 1.0941 1.0886 1.089 1.3939 1.3924 1.5215 1.0939 1.0923 1.0916 1.0913 1.0897 1.3873 1.3839 1.08 1.3831 1.0812 1.383 1.0808 1.0792 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.7819 108.9432 122.3174 109.6102 127.5925 102.2931 101.8903 107.0564 107.1856 112.7281 110.2498 108.8694 110.6797 101.1569 112.2368 107.141 114.5972 111.4876 109.7533 102.9408 108.6537 110.946 113.9542 111.775 108.46 111.8727 108.0101 109.1564 110.4602 109.7115 107.5125 123.0382 119.7653 117.1045 111.8345 110.3299 108.4203 109.8761 109.5352 106.6971 111.329 112.1101 110.8405 107.5794 107.5789 107.1802 122.0337 116.0665 121.8921 122.2214 119.5629 118.2157 118.986 120.262 120.7517 118.8584 120.1578 120.9837 110.6455 123.0025 126.3327 119.1894 119.8799 120.93 115.5485 121.4004 123.0494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16.4035 134.6877 -103.2853 -30.1026 92.5113 -146.9451 5.9981 -110.2724 128.1351 -24.0788 -145.2269 95.6252 -173.63 -1.0219 80.596 -157.6284 -41.0189 -90.606 31.1696 147.779 1.1736 179.6664 173.2868 -8.2204 0.5859 -178.9547 -0.7457 -179.1766 0.0834 179.6156 176.8266 56.4703 -61.8786 -66.9837 172.66 54.3111 53.5278 -66.8286 174.8226 -47.4186 136.1715 -166.054 17.5361 72.6157 -103.7942 32.2981 149.7625 -86.8308 -88.6662 28.7982 152.2049 145.9062 -96.6294 26.7773 169.8043 -67.5771 48.9321 -75.5464 47.0722 163.5814 50.7834 173.402 -70.0888 1.4189 -177.5366 177.918 -1.0375 177.4493 -2.6283 0.83 -179.2476 -59.4294 61.1414 -179.1363 177.6937 -61.7354 57.9868 60.7931 -178.636 -58.9138 -178.4337 1.3817 0.5806 -179.604 -0.1679 179.9247 179.9086 0.0013 179.831 0.128 0.0166 -179.6864 179.9697 -0.3293 -0.1238 179.5772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2062.0897828584 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= 2.41D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.14D-07 NBFU= 565 Berny optimization. local minimum Step number 18 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00429 0.00438 0.00506 0.00597 0.00833 0.01430 0.01525 0.01886 0.02178 0.02256 0.02281 0.02298 0.02300 0.02311 0.02343 0.02650 0.02671 0.03678 0.03736 0.03878 0.04178 0.04935 0.05062 0.05273 0.05473 0.05535 0.05626 0.05823 0.06031 0.06387 0.07193 0.07753 0.08323 0.09117 0.09576 0.10237 0.11051 0.11743 0.12166 0.13249 0.15516 0.15844 0.15983 0.15999 0.16001 0.16006 0.16018 0.16035 0.16308 0.17888 0.19401 0.19872 0.22062 0.22435 0.22933 0.23530 0.24441 0.24835 0.25004 0.25397 0.26846 0.27586 0.28926 0.29643 0.30051 0.30288 0.31365 0.32800 0.34269 0.34348 0.34490 0.34541 0.34588 0.34649 0.34718 0.34780 0.34881 0.35011 0.35621 0.35851 0.35903 0.36096 0.36135 0.36266 0.37415 0.38578 0.39320 0.40274 0.42231 0.42775 0.43868 0.46248 0.48039 0.48479 0.49416 0.52608 0.53641 0.56347 0.60385 0.62306 0.65162 -1.61253006e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33800 3.32885 2.69138 2.74625 2.68310 2.72383 2.57582 2.74677 2.54156 2.49640 2.50623 2.57519 2.92409 2.89741 2.87443 2.88393 2.06233 2.05718 2.06714 2.05528 2.05719 2.64737 2.64314 2.89093 2.06878 2.06765 2.06857 2.06698 2.06545 2.63221 2.62644 2.04191 2.62298 2.04349 2.62322 2.04456 2.03792 2.03871 1.89417 1.88080 2.13447 1.90957 2.23282 1.79100 1.79080 1.86218 1.85690 1.96298 1.91699 1.90000 1.96186 1.75962 1.93889 1.85652 2.00773 1.95440 1.93395 1.78671 1.87985 1.92272 1.99831 1.94762 1.92238 1.96662 1.88762 1.89924 1.92008 1.88606 1.90341 2.15721 2.08255 2.04242 1.96266 1.90273 1.87794 1.92921 1.91907 1.86919 1.93752 1.94822 1.93118 1.88262 1.88279 1.87895 2.13654 2.01711 2.12950 2.13551 2.07292 2.07475 2.07102 2.10232 2.10985 2.06856 2.10375 2.11088 1.92805 2.14148 2.21360 2.07538 2.08859 2.11921 2.00524 2.12461 2.15331 0.19132 2.23730 -1.89076 -0.51310 1.62274 -2.55433 0.24118 -1.76462 2.36368 -0.55170 -2.66420 1.52186 -3.04334 -0.01353 1.48073 -2.67618 -0.61071 -1.52708 0.59919 2.66467 0.01534 -3.13621 3.03710 -0.11444 0.00777 -3.12662 -0.00980 -3.14093 0.00099 3.13525 3.08013 0.97233 -1.10402 -1.19390 2.98149 0.90514 0.92430 -1.18350 3.02334 -0.88645 2.30470 -2.94634 0.24481 1.20896 -1.88308 0.63548 2.66422 -1.42044 -1.45153 0.57721 2.77573 2.60318 -1.65126 0.54726 2.98515 -1.15215 0.86929 -1.31337 0.83252 2.85397 0.92537 3.07126 -1.19049 0.02121 -3.11220 3.11431 -0.01911 3.10847 -0.03379 0.01321 -3.12906 -1.02353 1.07756 -3.11347 3.12870 -1.05339 1.03876 1.06862 -3.11346 -1.02131 -3.12125 0.01773 0.01269 -3.13152 -0.00106 -3.14157 3.14121 0.00070 3.13925 0.00036 0.00029 -3.13860 3.13829 -0.00602 -0.00439 3.13449 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -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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0.00002 0.00003 0.00004 0.00005 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 3.33799 3.32885 2.69140 2.74625 2.68308 2.72385 2.57582 2.74676 2.54156 2.49640 2.50623 2.57519 2.92408 2.89743 2.87442 2.88393 2.06233 2.05718 2.06714 2.05528 2.05719 2.64737 2.64314 2.89093 2.06878 2.06765 2.06857 2.06698 2.06545 2.63221 2.62644 2.04191 2.62297 2.04349 2.62322 2.04456 2.03792 2.03871 1.89416 1.88082 2.13448 1.90957 2.23281 1.79100 1.79080 1.86217 1.85687 1.96300 1.91701 1.90002 1.96185 1.75961 1.93891 1.85653 2.00772 1.95440 1.93394 1.78669 1.87986 1.92271 1.99832 1.94760 1.92239 1.96662 1.88762 1.89924 1.92009 1.88607 1.90340 2.15722 2.08255 2.04242 1.96264 1.90274 1.87794 1.92921 1.91908 1.86919 1.93752 1.94822 1.93118 1.88262 1.88279 1.87895 2.13655 2.01711 2.12951 2.13551 2.07292 2.07475 2.07102 2.10232 2.10985 2.06856 2.10375 2.11088 1.92805 2.14148 2.21361 2.07538 2.08859 2.11921 2.00523 2.12461 2.15332 0.19139 2.23736 -1.89072 -0.51316 1.62268 -2.55439 0.24112 -1.76464 2.36365 -0.55168 -2.66420 1.52185 -3.04329 -0.01352 1.48056 -2.67636 -0.61089 -1.52721 0.59906 2.66453 0.01537 -3.13622 3.03709 -0.11450 0.00772 -3.12661 -0.00985 -3.14093 0.00105 3.13525 3.08016 0.97237 -1.10398 -1.19389 2.98150 0.90515 0.92434 -1.18345 3.02338 -0.88644 2.30474 -2.94635 0.24483 1.20892 -1.88308 0.63549 2.66425 -1.42040 -1.45153 0.57723 2.77576 2.60321 -1.65122 0.54731 2.98517 -1.15213 0.86932 -1.31333 0.83254 2.85400 0.92538 3.07126 -1.19047 0.02121 -3.11218 3.11427 -0.01912 3.10845 -0.03382 0.01322 -3.12905 -1.02358 1.07752 -3.11351 3.12866 -1.05343 1.03872 1.06858 -3.11351 -1.02136 -3.12122 0.01775 0.01270 -3.13152 -0.00106 -3.14157 3.14121 0.00070 3.13925 0.00036 0.00030 -3.13859 3.13829 -0.00602 -0.00439 3.13448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000362 0.000066 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.899302e-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 1.7664 1.7616 1.4242 1.4533 1.4198 1.4414 1.3631 1.4535 1.3449 1.321 1.3262 1.3627 1.5474 1.5332 1.5211 1.5261 1.0913 1.0886 1.0939 1.0876 1.0886 1.4009 1.3987 1.5298 1.0948 1.0942 1.0946 1.0938 1.093 1.3929 1.3899 1.0805 1.388 1.0814 1.3881 1.0819 1.0784 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.528 107.7621 122.2963 109.4105 127.931 102.6167 102.605 106.6951 106.3926 112.4707 109.8357 108.8619 112.4063 100.8186 111.0904 106.3709 115.0344 111.9786 110.8074 102.3707 107.7072 110.1637 114.4945 111.5902 110.1445 112.6793 108.1528 108.8186 110.0126 108.0631 109.0571 123.5991 119.3213 117.0222 112.4523 109.0182 107.5978 110.5357 109.9546 107.0965 111.0116 111.625 110.6485 107.8659 107.8757 107.656 122.415 115.5719 122.0116 122.3559 118.7695 118.8747 118.6606 120.4539 120.8854 118.5199 120.5357 120.9443 110.4693 122.6979 126.83 118.9107 119.6674 121.4217 114.8916 121.7313 123.3758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10.962 128.1876 -108.3325 -29.3985 92.9761 -146.3522 13.8186 -101.105 135.4288 -31.6102 -152.6476 87.1959 -174.3705 -0.7751 84.8397 -153.334 -34.9909 -87.4951 34.3312 152.6744 0.8789 -179.6913 174.0131 -6.5571 0.4452 -179.1421 -0.5613 -179.9618 0.0567 179.6364 176.4783 55.7105 -63.2556 -68.4055 170.8266 51.8605 52.9583 -67.8096 173.2244 -50.7896 132.0495 -168.8128 14.0263 69.2685 -107.8924 36.4102 152.6486 -81.3855 -83.1665 33.0719 159.0378 149.1513 -94.6103 31.3557 171.0363 -66.0132 49.8069 -75.2504 47.7002 163.5202 53.0196 175.9701 -68.2098 1.2153 -178.3162 178.4366 -1.0949 178.1023 -1.9361 0.7568 -179.2817 -58.6442 61.7399 -178.3886 179.2611 -60.3549 59.5166 61.2276 -178.3883 -58.5169 -178.8342 1.0158 0.7273 -179.4227 -0.0607 -179.9985 179.9778 0.0399 179.8659 0.0205 0.0166 -179.8288 179.8109 -0.3448 -0.2515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0456145374 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 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 5.323944 0.000000 2.951816 6.752197 0.000000 4.507460 6.617440 2.250483 0.000000 4.259014 6.446337 3.649972 2.948358 0.000000 5.513482 7.134378 4.432755 3.077569 1.336130 0.000000 5.544250 6.065834 5.622611 4.645158 2.174372 2.245347 0.000000 3.150557 6.045767 1.398389 1.400198 2.467986 3.197336 4.326501 0.000000 4.190675 7.397818 1.425276 2.300190 4.639736 5.123076 6.578674 2.295718 0.000000 5.094215 7.667535 2.275600 1.419783 4.157594 4.250264 6.006846 2.295007 1.519487 0.000000 3.425350 6.715547 2.366617 2.413721 1.438056 2.430572 3.566560 1.540305 3.482270 3.311913 0.000000 2.739480 4.520992 2.435888 2.381541 2.896960 3.734008 4.100283 1.526110 3.265347 3.439224 2.522261 0.000000 4.424238 6.852084 2.446982 3.137526 5.599000 6.113747 7.296375 3.147778 1.521508 2.558990 4.584474 3.474623 0.000000 5.902903 8.033518 3.781865 4.160491 6.892039 7.233836 8.596968 4.498414 2.520267 3.213554 5.894604 4.914481 1.521450 0.000000 1.732203 3.974984 2.996251 3.691540 3.671867 4.751839 4.645351 2.567367 4.023754 4.581395 3.231823 1.393869 4.038746 5.536171 0.000000 4.001982 3.977036 3.602590 2.700451 3.345171 3.795338 3.955703 2.525425 4.083972 3.888722 3.463122 1.392428 4.057557 5.300823 2.377035 0.000000 2.652724 2.687918 4.337885 4.800389 4.624845 5.628336 5.046888 3.845750 5.233156 5.753855 4.476065 2.431180 4.967674 6.379957 1.387280 2.761984 0.000000 4.496232 2.697191 4.781567 4.076927 4.363430 4.833939 4.408458 3.816417 5.280316 5.211570 4.645307 2.430851 4.984999 6.176302 2.766332 1.383924 2.406652 0.000000 4.300129 5.754928 4.530062 3.984198 1.334995 2.182833 1.308976 3.343968 5.630738 5.290972 2.488479 3.180731 6.387731 7.767228 3.598848 3.446802 4.212154 4.078089 0.000000 3.948831 1.726943 5.062803 4.938529 4.903814 5.650289 4.930155 4.318934 5.751441 6.001367 5.047328 2.794070 5.367960 6.655465 2.386839 2.382350 1.383064 1.383029 4.415120 0.000000 6.100142 6.881019 5.492734 4.116949 2.058447 1.307025 1.347075 4.170950 6.240806 5.397665 3.445631 4.302992 7.080202 8.239319 5.177586 4.084377 5.781842 4.810725 2.062679 5.609783 0.000000 4.706910 8.384616 2.035303 3.206891 5.346705 5.829823 7.398507 3.160366 1.092384 2.172133 4.068000 4.249008 2.152150 2.692635 4.869268 5.156083 6.115739 6.349159 6.404007 6.747979 7.023131 0.000000 5.925634 7.887931 3.219254 2.048065 4.950218 4.861930 6.601286 3.163903 2.200596 1.090233 4.282531 4.029154 2.688323 2.909104 5.222895 4.165747 6.253532 5.390556 6.025723 6.309504 5.912523 2.800002 0.000000 5.653333 8.601228 2.770472 2.079272 4.289058 4.248948 6.238513 2.862777 2.176976 1.094069 3.422663 4.229342 3.461170 3.947400 5.342999 4.754288 6.593303 6.118526 5.551154 6.907739 5.495969 2.372632 1.772278 0.000000 2.763619 6.687524 2.601392 3.348073 2.054493 3.271593 3.899511 2.174784 3.941934 4.126337 1.088551 2.825444 4.962539 6.353619 3.043190 3.971067 4.268504 4.978460 2.649472 5.086753 4.093041 4.411869 5.140527 4.250396 0.000000 4.235489 7.778081 2.632609 2.632122 2.069197 2.622791 4.212965 2.165602 3.511988 3.175899 1.088955 3.462716 4.849674 5.993458 4.235600 4.346812 5.525582 5.609498 3.290779 6.094364 3.820479 3.867940 4.189062 2.933036 1.756178 0.000000 4.411968 5.975332 2.778227 2.885332 5.314310 5.773480 6.770396 2.998719 2.160608 2.729821 4.534358 2.935582 1.093940 2.154820 3.609704 3.212428 4.361275 4.037106 5.971789 4.531652 6.597352 3.059560 2.705180 3.788349 4.991475 4.974370 0.000000 3.919121 6.694901 2.609030 3.890103 5.964781 6.672604 7.646424 3.523029 2.135023 3.460509 4.866986 3.650552 1.092274 2.149247 3.824542 4.424187 4.683305 5.192661 6.628373 5.290675 7.600013 2.530660 3.746572 4.284224 5.011298 5.221844 1.753960 0.000000 6.222632 8.908622 4.047201 4.764467 7.394941 7.778715 9.243828 5.001959 2.782078 3.640114 6.262035 5.603417 2.171284 1.091577 6.138050 6.165472 7.073935 7.099611 8.339796 7.498992 8.869197 2.503834 3.484922 4.137754 6.639873 6.225952 3.070618 2.507478 0.000000 6.562007 8.398761 4.169044 3.991289 6.890901 7.029034 8.544319 4.658204 2.806954 2.952456 6.017280 5.180458 2.180728 1.091285 6.023857 5.375258 6.883384 6.317975 7.840432 7.001193 8.034281 3.038892 2.319357 3.617059 6.637415 6.026887 2.530703 3.072620 1.761251 0.000000 6.334139 7.927123 4.593851 4.961869 7.648385 8.020033 9.218962 5.247784 3.468961 4.176236 6.713323 5.395876 2.163738 1.089650 5.884281 5.651150 6.529002 6.319983 8.412379 6.718944 8.938875 3.706303 3.780541 4.985785 7.126004 6.921777 2.487530 2.487341 1.759927 1.755197 0.000000 4.877614 4.817197 3.873806 2.320637 3.380558 3.444285 3.993432 2.710921 4.100606 3.519987 3.622802 2.142211 4.188503 5.242456 3.362769 1.079973 3.841788 2.120107 3.710924 3.352951 3.780937 5.169829 3.623654 4.333458 4.370300 4.319599 3.340677 4.790773 6.137755 5.095937 5.660897 0.000000 2.764380 2.837706 5.021477 5.773725 5.430964 6.523476 5.783205 4.712084 5.974471 6.653283 5.223914 3.406477 5.659318 7.055187 2.145982 3.843141 1.081174 3.388308 4.915149 2.147320 6.641567 6.763250 7.193840 7.466339 4.824947 6.259524 5.154998 5.195226 7.672949 7.665336 7.138871 4.922957 0.000000 5.576853 2.857346 5.691609 4.676426 5.027617 5.264493 4.760981 4.666655 6.045665 5.800247 5.477592 3.404101 5.685052 6.723510 3.847067 2.141545 3.389487 1.080791 4.706623 2.149389 5.074968 7.133751 5.815915 6.704848 5.910934 6.387669 4.660003 5.994871 7.713707 6.741213 6.795088 2.437558 4.286498 0.000000 3.663956 5.332799 4.591745 4.519651 2.125161 3.210028 2.133535 3.592168 5.833133 5.766363 2.813641 3.187235 6.484780 7.944966 3.161312 3.661219 3.649122 4.092250 1.079191 4.077819 3.120879 6.579071 6.555618 6.099944 2.564275 3.731230 6.098066 6.547485 8.487051 8.159966 8.529062 4.197938 4.171735 4.846738 0.000000 7.156040 7.519488 6.404358 4.801662 3.097393 2.083595 2.136223 5.076231 7.020711 6.020116 4.433257 5.215109 7.839519 8.897874 6.155794 4.807200 6.685618 5.448781 3.104391 6.360355 1.078789 7.801415 6.403340 6.065621 5.138826 4.686807 7.314390 8.442700 9.557927 8.583330 9.588119 4.336669 7.568148 5.523585 4.133504 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2934157 0.2383441 0.1739391 0 0 0 0 0 0 0 0 0 0 0 0 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 5.380160 0.000000 3.054788 6.808234 0.000000 4.588289 6.663148 2.281703 0.000000 4.238739 6.583998 3.690829 2.994986 0.000000 5.547877 7.330950 4.522575 3.185371 1.363067 0.000000 5.513474 6.265973 5.689981 4.712762 2.194381 2.262214 0.000000 3.203559 6.095000 1.424219 1.419833 2.498294 3.284765 4.377124 0.000000 4.387234 7.537063 1.453253 2.308832 4.665306 5.184380 6.651748 2.335754 0.000000 5.217265 7.811230 2.292480 1.441389 4.124710 4.256975 6.027622 2.311316 1.521082 0.000000 3.435413 6.821778 2.380466 2.429247 1.453526 2.467355 3.604676 1.547362 3.467922 3.234024 0.000000 2.781319 4.562976 2.459368 2.402985 2.960688 3.861507 4.191099 1.533246 3.353387 3.517685 2.560044 0.000000 4.706496 7.024082 2.457048 3.091906 5.649091 6.194438 7.407391 3.174526 1.526109 2.570469 4.592690 3.573799 0.000000 6.204432 8.224346 3.815631 4.121769 6.930407 7.294085 8.695518 4.535353 2.540202 3.238963 5.896200 5.020627 1.529815 0.000000 1.766392 4.011963 3.048070 3.728530 3.696683 4.835257 4.682864 2.586643 4.166783 4.685036 3.259815 1.400929 4.240256 5.747925 0.000000 4.048529 4.015015 3.605668 2.698250 3.479390 4.003882 4.154306 2.531316 4.128626 3.959244 3.534187 1.398689 4.079128 5.326654 2.387350 0.000000 2.680367 2.719153 4.383839 4.834695 4.681018 5.740703 5.125913 3.868863 5.376071 5.870903 4.526773 2.443683 5.173540 6.604370 1.392905 2.775625 0.000000 4.543782 2.729596 4.794185 4.080877 4.504340 5.045050 4.635019 3.830700 5.347467 5.301449 4.727877 2.443105 5.044060 6.239828 2.780027 1.389853 2.421267 0.000000 4.239304 5.897188 4.567482 4.020820 1.344935 2.210269 1.326242 3.362712 5.675592 5.280955 2.514951 3.228493 6.467848 7.838704 3.597325 3.583767 4.250336 4.233520 0.000000 3.982611 1.761553 5.086815 4.953274 5.004056 5.811591 5.090035 4.333512 5.856343 6.106801 5.114855 2.801450 5.505047 6.807470 2.391936 2.387679 1.388020 1.388148 4.518499 0.000000 6.122629 7.109841 5.591953 4.225945 2.095164 1.321036 1.362734 4.260741 6.328083 5.434629 3.495759 4.439743 7.196304 8.336510 5.262950 4.326487 5.903666 5.068323 2.098756 5.801368 0.000000 4.869772 8.506430 2.048659 3.234668 5.342958 5.862095 7.437686 3.189578 1.091339 2.178823 4.027952 4.315064 2.168709 2.746751 4.982810 5.192375 6.232874 6.405076 6.416154 6.833852 7.078549 0.000000 6.113864 8.127475 3.251428 2.053577 4.931099 4.864825 6.651220 3.203046 2.207223 1.088612 4.217085 4.166749 2.729957 2.941934 5.399709 4.299087 6.457983 5.557721 6.045729 6.504201 5.960916 2.799156 0.000000 5.645993 8.662763 2.731521 2.088345 4.112472 4.118745 6.113708 2.795811 2.175956 1.093885 3.206870 4.216365 3.489267 4.036702 5.334937 4.766074 6.604220 6.146174 5.395083 6.927431 5.395275 2.395643 1.789377 0.000000 2.751801 6.823791 2.593708 3.359989 2.068977 3.298113 3.948188 2.174649 3.922775 4.044512 1.087607 2.868699 4.989174 6.373823 3.081817 4.054131 4.340155 5.083652 2.691191 5.180645 4.141396 4.349716 5.080651 4.016097 0.000000 4.272454 7.865824 2.625819 2.597849 2.078138 2.619151 4.243684 2.150352 3.421077 2.994683 1.088618 3.477307 4.774755 5.901529 4.262542 4.377562 5.570376 5.656937 3.324722 6.140993 3.841520 3.763050 3.992767 2.609503 1.772327 0.000000 4.658210 6.151188 2.748916 2.782560 5.341513 5.837322 6.869067 2.979158 2.148570 2.726522 4.513918 3.009004 1.094750 2.171129 3.793296 3.207452 4.562540 4.085816 6.032801 4.668915 6.701940 3.061657 2.765403 3.787629 4.999014 4.868855 0.000000 4.235244 6.858474 2.600890 3.848313 6.032189 6.769573 7.776105 3.545489 2.129755 3.463620 4.893631 3.736218 1.094155 2.163331 4.033496 4.429077 4.895364 5.234774 6.727300 5.419234 7.732901 2.525215 3.783021 4.288034 5.060656 5.179325 1.760662 0.000000 6.527805 9.096359 4.087236 4.742481 7.427639 7.828040 9.331799 5.045634 2.794521 3.651969 6.262305 5.708716 2.177027 1.094641 6.346958 6.195211 7.293973 7.163886 8.405170 7.646932 8.953287 2.553399 3.480879 4.221942 6.653009 6.137504 3.083727 2.522009 0.000000 6.827410 8.579715 4.202989 3.943416 6.898589 7.056155 8.608069 4.683759 2.827399 2.979946 5.991986 5.275606 2.184047 1.093798 6.211105 5.398980 7.085502 6.378484 7.879217 7.141834 8.096843 3.104421 2.345907 3.732770 6.628694 5.900963 2.534149 3.082442 1.768978 0.000000 6.652765 8.126819 4.615674 4.910197 7.696995 8.092482 9.335219 5.276857 3.487084 4.207679 6.721935 5.496367 2.171224 1.092988 6.104832 5.662513 6.769586 6.372895 8.497505 6.877386 9.052247 3.754153 3.837504 5.077043 7.159844 6.837472 2.513940 2.498606 1.768433 1.765280 0.000000 4.917452 4.862388 3.847852 2.284194 3.532092 3.691014 4.231025 2.698133 4.082041 3.547275 3.685489 2.139778 4.113762 5.164815 3.368629 1.080533 3.856136 2.132991 3.870477 3.364341 4.074120 5.155967 3.696119 4.337295 4.439957 4.331703 3.224395 4.706830 6.071687 5.018419 5.562149 0.000000 2.783205 2.861379 5.077587 5.813473 5.466587 6.610791 5.826872 4.738451 6.136958 6.777351 5.268093 3.420004 5.904180 7.328277 2.153233 3.856990 1.081370 3.402193 4.925253 2.153350 6.730555 6.900171 7.409504 7.476289 4.890105 6.307847 5.392233 5.459468 7.944466 7.909218 7.439203 4.937504 0.000000 5.625450 2.880160 5.698557 4.676036 5.194443 5.509807 5.041377 4.682947 6.093468 5.885886 5.571759 3.419417 5.703795 6.739592 3.861937 2.151811 3.403087 1.081935 4.897024 2.154551 5.385053 7.175666 5.975531 6.747388 6.028167 6.442088 4.666649 5.994605 7.733590 6.759024 6.791479 2.461383 4.298572 0.000000 3.550407 5.422578 4.596376 4.517686 2.130467 3.236744 2.153280 3.572049 5.857424 5.735638 2.833511 3.173786 6.546977 8.003596 3.099558 3.724483 3.629860 4.178850 1.078421 4.122740 3.156399 6.572378 6.561894 5.926985 2.618392 3.777251 6.137151 6.631507 8.544377 8.185578 8.600318 4.279424 4.130764 4.965063 0.000000 7.187461 7.774805 6.515773 4.930437 3.135498 2.099557 2.153717 5.178732 7.121100 6.078918 4.484685 5.366505 7.967973 9.006822 6.254003 5.071660 6.822167 5.735417 3.140351 6.574518 1.078838 7.870785 6.471831 5.997690 5.184306 4.704241 7.435969 8.585283 9.650318 8.659729 9.714928 4.665657 7.669277 5.878401 4.169476 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2856181 0.2291395 0.1686901 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= 586 586 586 586 586 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 2039.5939350843 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 -0.0449341685 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2025.5237450174 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 -0.0443506999 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2042.3214957982 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 -0.0452313961 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2038.5345637562 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 -0.0450146733 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2041.3243836999 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 -0.0452642583 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2041.5807476532 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 -0.0452847016 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2041.9899744551 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 -0.0453148408 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2039.1296513819 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 -0.0451565368 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2038.4654611675 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 -0.0450944625 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.5954113541 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 -0.0449217485 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.4479190453 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 -0.0449149769 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2037.1569112477 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 -0.0449562631 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.5999178694 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 -0.0449169199 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.2367938506 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 -0.0448900604 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.2342379277 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 -0.0448894793 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.2854065228 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 -0.0448934242 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.2495258094 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 -0.0448904244 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.63D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.84D-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 -1777.44306404944 -1777.64352311136 -0.200459061923 -1777.90662658367 -0.263103472312 -1777.92045895327 -0.013832369598 -1777.93111754931 -0.010658596039 -1777.93146461337 -0.000347064055 -1777.93150317127 -0.000038557901 -1777.93150578078 -0.000002609510 -1777.93150602274 -0.000000241966 -1777.93150604795 -0.000000025208 -1777.93150605016 -0.000000002213 -1777.93150605068 -0.000000000513 -1777.93150605079 -0.000000000110 -1777.93150605064 0.000000000150 -1777.93150605061 0.000000000023 -1777.93150605 15 1.772914898083e+03 -8.309780666832e+03 2.696884424674e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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. -1.90597333e+00 -1.15955544e+00 1.16744498e-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 -0.004371813 0.001759032 -0.014844664 0.013335865 0.008000258 0.001885376 -0.005069507 0.002783103 -0.014599560 0.004443811 -0.007128942 0.012845947 -0.003129582 0.006347180 -0.009567947 -0.012718681 -0.008707372 0.010468061 0.014731366 -0.004199136 0.002588832 0.011824729 -0.002615676 -0.005137390 -0.009993345 0.003830483 0.006267943 -0.012862703 -0.000061638 0.005160378 -0.006322041 -0.000586314 -0.007841857 0.000244815 0.001029859 0.001380619 0.002176593 0.003103322 0.000836498 -0.002667232 0.001909288 0.002469713 0.003159379 -0.000572595 0.005492477 -0.001116929 -0.002017821 0.004220702 0.002085018 0.003201101 -0.003528660 0.001444036 -0.001194350 0.005031928 0.003973791 0.009820906 -0.013893426 -0.006976852 -0.004089171 -0.001345122 0.006929675 -0.011173235 0.012400866 0.000609912 -0.000221080 -0.000758580 0.001183313 0.000512680 -0.000061845 0.001070246 -0.001104536 -0.001786789 0.000449189 0.001628884 0.000638996 -0.001234955 0.000981123 0.002606412 0.001124505 -0.001861442 -0.000272350 0.000204091 -0.000093297 -0.001954039 -0.001687681 -0.000142612 -0.001468458 0.000086411 -0.001564723 0.001188320 0.000677092 0.002279812 0.000589765 -0.001409648 -0.000792755 -0.000358700 0.000144238 0.000237818 -0.000236210 0.000872027 0.000232730 0.000735727 -0.001286954 0.000688732 0.000504630 0.000077820 -0.000219618 0.000342406 0.014844664 0.005465170 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93655805264 -1777.93655899356 -0.000000940918 -1777.93655899304 0.000000000522 -1777.93655900438 -0.000000011341 -1777.93655900495 -0.000000000565 -1777.93655900511 -0.000000000162 -1777.93655900517 -0.000000000064 -1777.93655900522 -0.000000000050 -1777.93655901 8 1.772209483660e+03 -8.257601665870e+03 2.671244609759e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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) PT177713.100S Wed Jul 21 20:32:07 2021 -1.96070154e+00 -1.23946806e+00 7.78282166e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.936559 2.993E-9 2.193E-6 3.6468736,-9.3598059,5.7129323,3.001009,-3.2763223,2.9556281 C01 [X(C14H15Cl2N3O2)] -2.1027529 0.9623021 0.1977211 0.000001248 -0.000001192 0.000001490 -0.000002012 -0.000000556 -0.000001987 -0.000003594 -0.000004726 -0.000002573 0.000001880 0.000001366 -0.000004044 -0.000003405 -0.000003069 -0.000000338 0.000001002 0.000000416 -0.000002337 -0.000003740 -0.000004130 -0.000004913 0.000004006 -0.000002298 0.000008864 -0.000000348 -0.000003125 0.000000084 -0.000005140 0.000003840 0.000004194 -0.000001211 0.000003993 -0.000000222 0.000002538 0.000003248 -0.000001755 0.000001448 0.000000504 0.000001080 -0.000000861 -0.000001260 0.000000126 -0.000001504 0.000000407 -0.000001766 0.000001337 -0.000001071 -0.000000631 -0.000000525 -0.000001014 0.000001670 -0.000000988 -0.000000358 -0.000000723 0.000003437 0.000003409 0.000002822 0.000001304 0.000001533 -0.000001559 0.000003551 0.000003193 0.000007247 -0.000000298 0.000000941 0.000000896 -0.000000176 -0.000000895 0.000000400 0.000000738 0.000000398 -0.000000791 0.000000104 0.000000673 -0.000000564 0.000000651 -0.000001571 -0.000000809 -0.000001237 0.000000777 -0.000000306 -0.000000151 -0.000000592 -0.000000202 0.000000077 -0.000000272 0.000000150 0.000000722 -0.000000337 -0.000000241 0.000000221 -0.000000661 -0.000000604 0.000000861 0.000001517 -0.000000298 -0.000000427 0.000000013 -0.000000991 0.000000167 0.000000959 -0.000000836 -0.000000000 -0.000000308 -0.000000866 0.000000325 0.000000247 0.000000331 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-COPERNICIO PAULAPLA Optimization etaconazole_RR CONF34 water 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_RR CONF34 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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_RR/water/CONF34/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 1.7664 1.7616 1.4242 1.4533 1.4198 1.4414 1.3631 1.4535 1.3449 1.321 1.3262 1.3627 1.5474 1.5332 1.5211 1.5261 1.0913 1.0886 1.0939 1.0876 1.0886 1.4009 1.3987 1.5298 1.0948 1.0942 1.0946 1.0938 1.093 1.3929 1.3899 1.0805 1.388 1.0814 1.3881 1.0819 1.0784 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.528 107.7621 122.2963 109.4105 127.931 102.6167 102.605 106.6951 106.3926 112.4707 109.8357 108.8619 112.4063 100.8186 111.0904 106.3709 115.0344 111.9786 110.8074 102.3707 107.7072 110.1637 114.4945 111.5902 110.1445 112.6793 108.1528 108.8186 110.0126 108.0631 109.0571 123.5991 119.3213 117.0222 112.4523 109.0182 107.5978 110.5357 109.9546 107.0965 111.0116 111.625 110.6485 107.8659 107.8757 107.656 122.415 115.5719 122.0116 122.3559 118.7695 118.8747 118.6606 120.4539 120.8854 118.5199 120.5357 120.9443 110.4693 122.6979 126.83 118.9107 119.6674 121.4217 114.8916 121.7313 123.3758 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 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52.9583 -67.8096 173.2244 -50.7896 132.0495 -168.8128 14.0263 69.2685 -107.8924 36.4102 152.6486 -81.3855 -83.1665 33.0719 159.0378 149.1513 -94.6103 31.3557 171.0363 -66.0132 49.8069 -75.2504 47.7002 163.5202 53.0196 175.9701 -68.2098 1.2153 -178.3162 178.4366 -1.0949 178.1023 -1.9361 0.7568 -179.2817 -58.6442 61.7399 -178.3886 179.2611 -60.3549 59.5166 61.2276 -178.3883 -58.5169 -178.8342 1.0158 0.7273 -179.4227 -0.0607 -179.9985 179.9778 0.0399 179.8659 0.0205 0.0166 -179.8288 179.8109 -0.3448 -0.2515 179.5928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00190 0.00241 0.00301 0.00419 0.00603 0.00648 0.00799 0.01130 0.01237 0.01667 0.01794 0.02070 0.02394 0.02459 0.02526 0.02688 0.02991 0.03414 0.03679 0.03758 0.03934 0.04202 0.04281 0.04467 0.04487 0.04540 0.05173 0.05767 0.05823 0.05941 0.06488 0.06751 0.06961 0.07252 0.08309 0.08826 0.09153 0.09654 0.10559 0.10924 0.11269 0.11301 0.11805 0.12015 0.12039 0.12267 0.12406 0.13702 0.14666 0.14836 0.15392 0.15551 0.16076 0.18262 0.18738 0.19317 0.19628 0.20773 0.21446 0.21690 0.22639 0.23006 0.23849 0.24213 0.25253 0.25320 0.25848 0.26449 0.27591 0.28597 0.29170 0.30043 0.30718 0.31995 0.32707 0.33004 0.33214 0.33382 0.33602 0.33772 0.34162 0.34290 0.34734 0.34930 0.35148 0.35837 0.36274 0.36405 0.36661 0.37020 0.37469 0.38409 0.38980 0.41469 0.42077 0.42920 0.45616 0.46475 0.48776 0.50416 0.54898 0.58155 Angle between quadratic step and forces= 71.20 degrees. 1 2 0.00019158 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33800 3.32885 2.69138 2.74625 2.68310 2.72383 2.57582 2.74677 2.54156 2.49640 2.50623 2.57519 2.92409 2.89741 2.87443 2.88393 2.06233 2.05718 2.06714 2.05528 2.05719 2.64737 2.64314 2.89093 2.06878 2.06765 2.06857 2.06698 2.06545 2.63221 2.62644 2.04191 2.62298 2.04349 2.62322 2.04456 2.03792 2.03871 1.89417 1.88080 2.13447 1.90957 2.23282 1.79100 1.79080 1.86218 1.85690 1.96298 1.91699 1.90000 1.96186 1.75962 1.93889 1.85652 2.00773 1.95440 1.93395 1.78671 1.87985 1.92272 1.99831 1.94762 1.92238 1.96662 1.88762 1.89924 1.92008 1.88606 1.90341 2.15721 2.08255 2.04242 1.96266 1.90273 1.87794 1.92921 1.91907 1.86919 1.93752 1.94822 1.93118 1.88262 1.88279 1.87895 2.13654 2.01711 2.12950 2.13551 2.07292 2.07475 2.07102 2.10232 2.10985 2.06856 2.10375 2.11088 1.92805 2.14148 2.21360 2.07538 2.08859 2.11921 2.00524 2.12461 2.15331 0.19132 2.23730 -1.89076 -0.51310 1.62274 -2.55433 0.24118 -1.76462 2.36368 -0.55170 -2.66420 1.52186 -3.04334 -0.01353 1.48073 -2.67618 -0.61071 -1.52708 0.59919 2.66467 0.01534 -3.13621 3.03710 -0.11444 0.00777 -3.12662 -0.00980 -3.14093 0.00099 3.13525 3.08013 0.97233 -1.10402 -1.19390 2.98149 0.90514 0.92430 -1.18350 3.02334 -0.88645 2.30470 -2.94634 0.24481 1.20896 -1.88308 0.63548 2.66422 -1.42044 -1.45153 0.57721 2.77573 2.60318 -1.65126 0.54726 2.98515 -1.15215 0.86929 -1.31337 0.83252 2.85397 0.92537 3.07126 -1.19049 0.02121 -3.11220 3.11431 -0.01911 3.10847 -0.03379 0.01321 -3.12906 -1.02353 1.07756 -3.11347 3.12870 -1.05339 1.03876 1.06862 -3.11346 -1.02131 -3.12125 0.01773 0.01269 -3.13152 -0.00106 -3.14157 3.14121 0.00070 3.13925 0.00036 0.00029 -3.13860 3.13829 -0.00602 -0.00439 3.13449 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00004 0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00004 0.00005 0.00001 -0.00006 -0.00006 -0.00007 -0.00001 0.00003 0.00003 -0.00003 -0.00006 -0.00006 0.00007 -0.00000 -0.00038 -0.00041 -0.00042 -0.00030 -0.00033 -0.00034 0.00003 -0.00001 -0.00004 -0.00008 -0.00003 0.00001 -0.00005 -0.00000 0.00005 0.00001 -0.00007 -0.00004 -0.00004 -0.00009 -0.00006 -0.00006 -0.00006 -0.00003 -0.00003 0.00002 0.00009 0.00001 0.00007 -0.00003 0.00003 0.00005 0.00005 0.00008 0.00003 0.00004 0.00006 0.00005 0.00006 0.00008 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00005 0.00006 -0.00002 -0.00000 -0.00006 -0.00007 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00004 0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00004 0.00005 0.00001 -0.00006 -0.00006 -0.00007 -0.00001 0.00003 0.00003 -0.00003 -0.00006 -0.00006 0.00007 -0.00000 -0.00038 -0.00041 -0.00042 -0.00030 -0.00033 -0.00034 0.00003 -0.00001 -0.00004 -0.00008 -0.00003 0.00001 -0.00005 -0.00000 0.00005 0.00001 -0.00007 -0.00004 -0.00004 -0.00009 -0.00006 -0.00006 -0.00006 -0.00003 -0.00003 0.00002 0.00009 0.00001 0.00007 -0.00003 0.00003 0.00005 0.00005 0.00008 0.00003 0.00004 0.00006 0.00005 0.00006 0.00008 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00005 0.00006 -0.00002 -0.00000 -0.00006 -0.00007 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 3.33799 3.32884 2.69140 2.74625 2.68308 2.72385 2.57582 2.74676 2.54156 2.49640 2.50623 2.57519 2.92409 2.89742 2.87442 2.88393 2.06233 2.05717 2.06714 2.05528 2.05719 2.64737 2.64314 2.89093 2.06877 2.06765 2.06857 2.06698 2.06545 2.63221 2.62644 2.04191 2.62297 2.04349 2.62322 2.04456 2.03792 2.03871 1.89416 1.88081 2.13447 1.90957 2.23281 1.79100 1.79080 1.86217 1.85686 1.96301 1.91703 1.90002 1.96183 1.75961 1.93891 1.85652 2.00772 1.95441 1.93394 1.78669 1.87985 1.92271 1.99834 1.94760 1.92239 1.96663 1.88760 1.89925 1.92006 1.88608 1.90340 2.15722 2.08254 2.04242 1.96264 1.90274 1.87794 1.92921 1.91908 1.86919 1.93752 1.94822 1.93118 1.88262 1.88279 1.87895 2.13655 2.01711 2.12950 2.13552 2.07292 2.07475 2.07103 2.10231 2.10984 2.06856 2.10375 2.11088 1.92805 2.14148 2.21360 2.07538 2.08860 2.11920 2.00523 2.12461 2.15332 0.19136 2.23735 -1.89075 -0.51316 1.62268 -2.55439 0.24117 -1.76458 2.36371 -0.55173 -2.66426 1.52180 -3.04327 -0.01353 1.48035 -2.67659 -0.61113 -1.52738 0.59886 2.66433 0.01537 -3.13622 3.03706 -0.11453 0.00774 -3.12661 -0.00985 -3.14093 0.00104 3.13525 3.08006 0.97229 -1.10406 -1.19399 2.98143 0.90508 0.92423 -1.18353 3.02331 -0.88642 2.30479 -2.94633 0.24488 1.20893 -1.88304 0.63552 2.66427 -1.42037 -1.45150 0.57725 2.77580 2.60323 -1.65120 0.54734 2.98516 -1.15215 0.86931 -1.31336 0.83252 2.85398 0.92537 3.07125 -1.19048 0.02126 -3.11214 3.11429 -0.01911 3.10841 -0.03386 0.01321 -3.12906 -1.02354 1.07756 -3.11348 3.12869 -1.05340 1.03875 1.06861 -3.11348 -1.02133 -3.12123 0.01774 0.01270 -3.13152 -0.00106 -3.14157 3.14121 0.00070 3.13924 0.00035 0.00029 -3.13860 3.13830 -0.00601 -0.00438 3.13449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001138 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.620078e-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 1.7664 1.7616 1.4242 1.4533 1.4198 1.4414 1.3631 1.4535 1.3449 1.321 1.3262 1.3627 1.5474 1.5332 1.5211 1.5261 1.0913 1.0886 1.0939 1.0876 1.0886 1.4009 1.3987 1.5298 1.0948 1.0942 1.0946 1.0938 1.093 1.3929 1.3899 1.0805 1.388 1.0814 1.3881 1.0819 1.0784 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.528 107.7621 122.2963 109.4105 127.931 102.6167 102.605 106.6951 106.3926 112.4707 109.8357 108.8619 112.4063 100.8186 111.0904 106.3709 115.0344 111.9786 110.8074 102.3707 107.7072 110.1637 114.4945 111.5902 110.1445 112.6793 108.1528 108.8186 110.0126 108.0631 109.0571 123.5991 119.3213 117.0222 112.4523 109.0182 107.5978 110.5357 109.9546 107.0965 111.0116 111.625 110.6485 107.8659 107.8757 107.656 122.415 115.5719 122.0116 122.3559 118.7695 118.8747 118.6606 120.4539 120.8854 118.5199 120.5357 120.9443 110.4693 122.6979 126.83 118.9107 119.6674 121.4217 114.8916 121.7313 123.3758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10.962 128.1876 -108.3325 -29.3985 92.9761 -146.3522 13.8186 -101.105 135.4288 -31.6102 -152.6476 87.1959 -174.3705 -0.7751 84.8397 -153.334 -34.9909 -87.4951 34.3312 152.6744 0.8789 -179.6913 174.0131 -6.5571 0.4452 -179.1421 -0.5613 -179.9618 0.0567 179.6364 176.4783 55.7105 -63.2556 -68.4055 170.8266 51.8605 52.9583 -67.8096 173.2244 -50.7896 132.0495 -168.8128 14.0263 69.2685 -107.8924 36.4102 152.6486 -81.3855 -83.1665 33.0719 159.0378 149.1513 -94.6103 31.3557 171.0363 -66.0132 49.8069 -75.2504 47.7002 163.5202 53.0196 175.9701 -68.2098 1.2153 -178.3162 178.4366 -1.0949 178.1023 -1.9361 0.7568 -179.2817 -58.6442 61.7399 -178.3886 179.2611 -60.3549 59.5166 61.2276 -178.3883 -58.5169 -178.8342 1.0158 0.7273 -179.4227 -0.0607 -179.9985 179.9778 0.0399 179.8659 0.0205 0.0166 -179.8288 179.8109 -0.3448 -0.2515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.2495258094 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 -0.0448904244 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.380160 0.000000 3.054788 6.808234 0.000000 4.588289 6.663148 2.281703 0.000000 4.238739 6.583998 3.690829 2.994986 0.000000 5.547877 7.330950 4.522575 3.185371 1.363067 0.000000 5.513474 6.265973 5.689981 4.712762 2.194381 2.262214 0.000000 3.203559 6.095000 1.424219 1.419833 2.498294 3.284765 4.377124 0.000000 4.387234 7.537063 1.453253 2.308832 4.665306 5.184380 6.651748 2.335754 0.000000 5.217265 7.811230 2.292480 1.441389 4.124710 4.256975 6.027622 2.311316 1.521082 0.000000 3.435413 6.821778 2.380466 2.429247 1.453526 2.467355 3.604676 1.547362 3.467922 3.234024 0.000000 2.781319 4.562976 2.459368 2.402985 2.960688 3.861507 4.191099 1.533246 3.353387 3.517685 2.560044 0.000000 4.706496 7.024082 2.457048 3.091906 5.649091 6.194438 7.407391 3.174526 1.526109 2.570469 4.592690 3.573799 0.000000 6.204432 8.224346 3.815631 4.121769 6.930407 7.294085 8.695518 4.535353 2.540202 3.238963 5.896200 5.020627 1.529815 0.000000 1.766392 4.011963 3.048070 3.728530 3.696683 4.835257 4.682864 2.586643 4.166783 4.685036 3.259815 1.400929 4.240256 5.747925 0.000000 4.048529 4.015015 3.605668 2.698250 3.479390 4.003882 4.154306 2.531316 4.128626 3.959244 3.534187 1.398689 4.079128 5.326654 2.387350 0.000000 2.680367 2.719153 4.383839 4.834695 4.681018 5.740703 5.125913 3.868863 5.376071 5.870903 4.526773 2.443683 5.173540 6.604370 1.392905 2.775625 0.000000 4.543782 2.729596 4.794185 4.080877 4.504340 5.045050 4.635019 3.830700 5.347467 5.301449 4.727877 2.443105 5.044060 6.239828 2.780027 1.389853 2.421267 0.000000 4.239304 5.897188 4.567482 4.020820 1.344935 2.210269 1.326242 3.362712 5.675592 5.280955 2.514951 3.228493 6.467848 7.838704 3.597325 3.583767 4.250336 4.233520 0.000000 3.982611 1.761553 5.086815 4.953274 5.004056 5.811591 5.090035 4.333512 5.856343 6.106801 5.114855 2.801450 5.505047 6.807470 2.391936 2.387679 1.388020 1.388148 4.518499 0.000000 6.122629 7.109841 5.591953 4.225945 2.095164 1.321036 1.362734 4.260741 6.328083 5.434629 3.495759 4.439743 7.196304 8.336510 5.262950 4.326487 5.903666 5.068323 2.098756 5.801368 0.000000 4.869772 8.506430 2.048659 3.234668 5.342958 5.862095 7.437686 3.189578 1.091339 2.178823 4.027952 4.315064 2.168709 2.746751 4.982810 5.192375 6.232874 6.405076 6.416154 6.833852 7.078549 0.000000 6.113864 8.127475 3.251428 2.053577 4.931099 4.864825 6.651220 3.203046 2.207223 1.088612 4.217085 4.166749 2.729957 2.941934 5.399709 4.299087 6.457983 5.557721 6.045729 6.504201 5.960916 2.799156 0.000000 5.645993 8.662763 2.731521 2.088345 4.112472 4.118745 6.113708 2.795811 2.175956 1.093885 3.206870 4.216365 3.489267 4.036702 5.334937 4.766074 6.604220 6.146174 5.395083 6.927431 5.395275 2.395643 1.789377 0.000000 2.751801 6.823791 2.593708 3.359989 2.068977 3.298113 3.948188 2.174649 3.922775 4.044512 1.087607 2.868699 4.989174 6.373823 3.081817 4.054131 4.340155 5.083652 2.691191 5.180645 4.141396 4.349716 5.080651 4.016097 0.000000 4.272454 7.865824 2.625819 2.597849 2.078138 2.619151 4.243684 2.150352 3.421077 2.994683 1.088618 3.477307 4.774755 5.901529 4.262542 4.377562 5.570376 5.656937 3.324722 6.140993 3.841520 3.763050 3.992767 2.609503 1.772327 0.000000 4.658210 6.151188 2.748916 2.782560 5.341513 5.837322 6.869067 2.979158 2.148570 2.726522 4.513918 3.009004 1.094750 2.171129 3.793296 3.207452 4.562540 4.085816 6.032801 4.668915 6.701940 3.061657 2.765403 3.787629 4.999014 4.868855 0.000000 4.235244 6.858474 2.600890 3.848313 6.032189 6.769573 7.776105 3.545489 2.129755 3.463620 4.893631 3.736218 1.094155 2.163331 4.033496 4.429077 4.895364 5.234774 6.727300 5.419234 7.732901 2.525215 3.783021 4.288034 5.060656 5.179325 1.760662 0.000000 6.527805 9.096359 4.087236 4.742481 7.427639 7.828040 9.331799 5.045634 2.794521 3.651969 6.262305 5.708716 2.177027 1.094641 6.346958 6.195211 7.293973 7.163886 8.405170 7.646932 8.953287 2.553399 3.480879 4.221942 6.653009 6.137504 3.083727 2.522009 0.000000 6.827410 8.579715 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8.659729 9.714928 4.665657 7.669277 5.878401 4.169476 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2856181 0.2291395 0.1686901 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= 2.63D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.84D-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 -1777.93655900512 -1777.93655901 1 1.772209484349e+03 -8.257601663076e+03 2.671244606275e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 2.25D+02 5.69D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 5.07D+01 1.05D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.85D-01 5.63D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.38D-03 4.46D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.73D-06 2.19D-04. 98 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.40D-08 1.02D-05. 46 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.33D-11 4.20D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.26D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 687 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.038 -22.576 253.693 -11.905 -20.898 301.900 351.294 -27.051 258.250 -13.964 -26.638 332.821 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT102969.300S Wed Jul 21 22:19:54 2021 -1.96070138e+00 -1.23946836e+00 7.78279723e-02 3.35037779e+02 -2.25762360e+01 2.53693406e+02 -1.19045523e+01 -2.08984280e+01 3.01899563e+02 -5.9580 -0.0022 -0.0011 0.0022 10.2719 12.8620 22.8582 29.3683 46.2177 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 22.5493 28.7688 45.7562 58.4422 75.9718 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0.0019583 -0.3719607 0.0560228 -0.1929181 -0.6721527 -0.0204211 0.1156501 -0.2172204 -0.1853059 -0.022358 0.3309918 -0.1250546 -0.2667258 -0.7982265 0.1335021 0.004025 0.1522634 -0.7137022 0.1768717 -0.076928 0.293678 -0.6126183 1.814391 0.0956426 -0.2375757 -0.0736043 1.3147655 -0.0868997 -0.3807248 -0.039611 1.0164516 0.7733659 -0.2295896 -0.1618536 -0.1823888 0.5730754 0.1822757 -0.4560194 0.2910568 0.6253974 1.0618636 0.0453246 -0.1298456 -0.0531186 0.3263906 0.0809185 0.0382824 0.0054839 0.2854183 0.3964839 -0.4444181 0.1156395 -0.2050559 0.2687266 -0.1028875 0.3100183 -0.1258699 0.1922648 -0.2995184 -0.0068834 -0.0658399 -0.0591233 -0.1843655 -0.0113106 -0.001976 0.0116232 -0.3834987 0.0737111 -0.0395593 -0.0021942 0.0118661 -0.0223743 -0.1028062 0.0708138 -0.0521887 0.0991907 0.1136807 0.0025846 0.0505961 0.0368395 0.0420503 -0.0450586 0.0471178 -0.0475953 0.0897327 0.3988315 0.1076061 0.5601136 0.1159298 0.0542455 -0.0349836 0.4057837 -0.1237911 1.3235196 0.0118505 0.082811 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330.5584033|29.5307987|263.3567933|12.9670176|-24.3320951|296.7155511 0.000001244 -0.000001191 0.000001484 -0.000002012 -0.000000555 -0.000001989 -0.000003600 -0.000004720 -0.000002583 0.000001880 0.000001365 -0.000004039 -0.000003399 -0.000003062 -0.000000333 0.000000993 0.000000430 -0.000002352 -0.000003721 -0.000004131 -0.000004917 0.000003966 -0.000002301 0.000008902 -0.000000343 -0.000003131 0.000000078 -0.000005129 0.000003840 0.000004194 -0.000001196 0.000003960 -0.000000215 0.000002542 0.000003251 -0.000001744 0.000001444 0.000000506 0.000001082 -0.000000865 -0.000001257 0.000000129 -0.000001475 0.000000428 -0.000001796 0.000001359 -0.000001065 -0.000000619 -0.000000534 -0.000001018 0.000001666 -0.000000978 -0.000000347 -0.000000735 0.000003407 0.000003416 0.000002816 0.000001283 0.000001514 -0.000001547 0.000003552 0.000003184 0.000007258 -0.000000298 0.000000942 0.000000896 -0.000000176 -0.000000895 0.000000400 0.000000736 0.000000397 -0.000000791 0.000000104 0.000000674 -0.000000566 0.000000652 -0.000001568 -0.000000809 -0.000001235 0.000000777 -0.000000305 -0.000000150 -0.000000591 -0.000000203 0.000000078 -0.000000273 0.000000151 0.000000723 -0.000000337 -0.000000242 0.000000221 -0.000000663 -0.000000606 0.000000860 0.000001518 -0.000000301 -0.000000428 0.000000013 -0.000000994 0.000000164 0.000000958 -0.000000839 0.000000001 -0.000000309 -0.000000865 0.000000328 0.000000242 0.000000336 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 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 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_RR/water/CONF34/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etaconazole_RR CONF34 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 2036.2495258094 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 -0.0448904244 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380160 0.000000 3.054788 6.808234 0.000000 4.588289 6.663148 2.281703 0.000000 4.238739 6.583998 3.690829 2.994986 0.000000 5.547877 7.330950 4.522575 3.185371 1.363067 0.000000 5.513474 6.265973 5.689981 4.712762 2.194381 2.262214 0.000000 3.203559 6.095000 1.424219 1.419833 2.498294 3.284765 4.377124 0.000000 4.387234 7.537063 1.453253 2.308832 4.665306 5.184380 6.651748 2.335754 0.000000 5.217265 7.811230 2.292480 1.441389 4.124710 4.256975 6.027622 2.311316 1.521082 0.000000 3.435413 6.821778 2.380466 2.429247 1.453526 2.467355 3.604676 1.547362 3.467922 3.234024 0.000000 2.781319 4.562976 2.459368 2.402985 2.960688 3.861507 4.191099 1.533246 3.353387 3.517685 2.560044 0.000000 4.706496 7.024082 2.457048 3.091906 5.649091 6.194438 7.407391 3.174526 1.526109 2.570469 4.592690 3.573799 0.000000 6.204432 8.224346 3.815631 4.121769 6.930407 7.294085 8.695518 4.535353 2.540202 3.238963 5.896200 5.020627 1.529815 0.000000 1.766392 4.011963 3.048070 3.728530 3.696683 4.835257 4.682864 2.586643 4.166783 4.685036 3.259815 1.400929 4.240256 5.747925 0.000000 4.048529 4.015015 3.605668 2.698250 3.479390 4.003882 4.154306 2.531316 4.128626 3.959244 3.534187 1.398689 4.079128 5.326654 2.387350 0.000000 2.680367 2.719153 4.383839 4.834695 4.681018 5.740703 5.125913 3.868863 5.376071 5.870903 4.526773 2.443683 5.173540 6.604370 1.392905 2.775625 0.000000 4.543782 2.729596 4.794185 4.080877 4.504340 5.045050 4.635019 3.830700 5.347467 5.301449 4.727877 2.443105 5.044060 6.239828 2.780027 1.389853 2.421267 0.000000 4.239304 5.897188 4.567482 4.020820 1.344935 2.210269 1.326242 3.362712 5.675592 5.280955 2.514951 3.228493 6.467848 7.838704 3.597325 3.583767 4.250336 4.233520 0.000000 3.982611 1.761553 5.086815 4.953274 5.004056 5.811591 5.090035 4.333512 5.856343 6.106801 5.114855 2.801450 5.505047 6.807470 2.391936 2.387679 1.388020 1.388148 4.518499 0.000000 6.122629 7.109841 5.591953 4.225945 2.095164 1.321036 1.362734 4.260741 6.328083 5.434629 3.495759 4.439743 7.196304 8.336510 5.262950 4.326487 5.903666 5.068323 2.098756 5.801368 0.000000 4.869772 8.506430 2.048659 3.234668 5.342958 5.862095 7.437686 3.189578 1.091339 2.178823 4.027952 4.315064 2.168709 2.746751 4.982810 5.192375 6.232874 6.405076 6.416154 6.833852 7.078549 0.000000 6.113864 8.127475 3.251428 2.053577 4.931099 4.864825 6.651220 3.203046 2.207223 1.088612 4.217085 4.166749 2.729957 2.941934 5.399709 4.299087 6.457983 5.557721 6.045729 6.504201 5.960916 2.799156 0.000000 5.645993 8.662763 2.731521 2.088345 4.112472 4.118745 6.113708 2.795811 2.175956 1.093885 3.206870 4.216365 3.489267 4.036702 5.334937 4.766074 6.604220 6.146174 5.395083 6.927431 5.395275 2.395643 1.789377 0.000000 2.751801 6.823791 2.593708 3.359989 2.068977 3.298113 3.948188 2.174649 3.922775 4.044512 1.087607 2.868699 4.989174 6.373823 3.081817 4.054131 4.340155 5.083652 2.691191 5.180645 4.141396 4.349716 5.080651 4.016097 0.000000 4.272454 7.865824 2.625819 2.597849 2.078138 2.619151 4.243684 2.150352 3.421077 2.994683 1.088618 3.477307 4.774755 5.901529 4.262542 4.377562 5.570376 5.656937 3.324722 6.140993 3.841520 3.763050 3.992767 2.609503 1.772327 0.000000 4.658210 6.151188 2.748916 2.782560 5.341513 5.837322 6.869067 2.979158 2.148570 2.726522 4.513918 3.009004 1.094750 2.171129 3.793296 3.207452 4.562540 4.085816 6.032801 4.668915 6.701940 3.061657 2.765403 3.787629 4.999014 4.868855 0.000000 4.235244 6.858474 2.600890 3.848313 6.032189 6.769573 7.776105 3.545489 2.129755 3.463620 4.893631 3.736218 1.094155 2.163331 4.033496 4.429077 4.895364 5.234774 6.727300 5.419234 7.732901 2.525215 3.783021 4.288034 5.060656 5.179325 1.760662 0.000000 6.527805 9.096359 4.087236 4.742481 7.427639 7.828040 9.331799 5.045634 2.794521 3.651969 6.262305 5.708716 2.177027 1.094641 6.346958 6.195211 7.293973 7.163886 8.405170 7.646932 8.953287 2.553399 3.480879 4.221942 6.653009 6.137504 3.083727 2.522009 0.000000 6.827410 8.579715 4.202989 3.943416 6.898589 7.056155 8.608069 4.683759 2.827399 2.979946 5.991986 5.275606 2.184047 1.093798 6.211105 5.398980 7.085502 6.378484 7.879217 7.141834 8.096843 3.104421 2.345907 3.732770 6.628694 5.900963 2.534149 3.082442 1.768978 0.000000 6.652765 8.126819 4.615674 4.910197 7.696995 8.092482 9.335219 5.276857 3.487084 4.207679 6.721935 5.496367 2.171224 1.092988 6.104832 5.662513 6.769586 6.372895 8.497505 6.877386 9.052247 3.754153 3.837504 5.077043 7.159844 6.837472 2.513940 2.498606 1.768433 1.765280 0.000000 4.917452 4.862388 3.847852 2.284194 3.532092 3.691014 4.231025 2.698133 4.082041 3.547275 3.685489 2.139778 4.113762 5.164815 3.368629 1.080533 3.856136 2.132991 3.870477 3.364341 4.074120 5.155967 3.696119 4.337295 4.439957 4.331703 3.224395 4.706830 6.071687 5.018419 5.562149 0.000000 2.783205 2.861379 5.077587 5.813473 5.466587 6.610791 5.826872 4.738451 6.136958 6.777351 5.268093 3.420004 5.904180 7.328277 2.153233 3.856990 1.081370 3.402193 4.925253 2.153350 6.730555 6.900171 7.409504 7.476289 4.890105 6.307847 5.392233 5.459468 7.944466 7.909218 7.439203 4.937504 0.000000 5.625450 2.880160 5.698557 4.676036 5.194443 5.509807 5.041377 4.682947 6.093468 5.885886 5.571759 3.419417 5.703795 6.739592 3.861937 2.151811 3.403087 1.081935 4.897024 2.154551 5.385053 7.175666 5.975531 6.747388 6.028167 6.442088 4.666649 5.994605 7.733590 6.759024 6.791479 2.461383 4.298572 0.000000 3.550407 5.422578 4.596376 4.517686 2.130467 3.236744 2.153280 3.572049 5.857424 5.735638 2.833511 3.173786 6.546977 8.003596 3.099558 3.724483 3.629860 4.178850 1.078421 4.122740 3.156399 6.572378 6.561894 5.926985 2.618392 3.777251 6.137151 6.631507 8.544377 8.185578 8.600318 4.279424 4.130764 4.965063 0.000000 7.187461 7.774805 6.515773 4.930437 3.135498 2.099557 2.153717 5.178732 7.121100 6.078918 4.484685 5.366505 7.967973 9.006822 6.254003 5.071660 6.822167 5.735417 3.140351 6.574518 1.078838 7.870785 6.471831 5.997690 5.184306 4.704241 7.435969 8.585283 9.650318 8.659729 9.714928 4.665657 7.669277 5.878401 4.169476 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2856181 0.2291395 0.1686901 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= 2.63D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.84D-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 -1777.93655900507 -1777.93655901 1 1.772209484141e+03 -8.257601664977e+03 2.671244608385e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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. PT1179.700S Wed Jul 21 22:21:16 2021 GINC-COPERNICIO PAULAPLA 21-Jul-2021 0 Wavefunction etaconazole_RR CONF34 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.936559 RMSD=2.882e-09 Dipole=-2.102753,0.9623019,0.197721 Quadrupole=3.6468734,-9.3598049,5.7129315,3.0010068,-3.2763226,2.9556271 PG=C01 [X(C14H15Cl2N3O2)] 0 -0.0503210903 1.0023232341 -2.6525071377 0 3.9463955301 2.6112766762 0.5698592271 0 -2.280084782 0.184374636 -0.7313498548 0 -1.6888419491 -0.8891532152 1.1932644793 0 0.0960733279 -2.6275767862 -0.4686332464 0 -0.04533215 -3.5375292333 0.536325309 0 2.127777097 -3.3513655741 -0.0641343984 0 -1.2270404582 -0.5401590455 -0.1032189087 0 -3.2834593273 0.5024885771 0.2706421891 0 -3.1127207491 -0.6677545899 1.2272356624 0 -1.0137121313 -1.8197573818 -0.9466924592 0 0.0547984682 0.2898499933 0.0339525515 0 -3.0323508916 1.8781337017 0.881832899 0 -4.1843634952 2.3389943865 1.7767120479 0 0.6459038412 0.9847501058 -1.0292076045 0 0.7199671208 0.3246048037 1.2638609509 0 1.830450871 1.7012236923 -0.8752610464 0 1.9065606436 1.0243856818 1.4482348517 0 1.3955494378 -2.5261367006 -0.800176178 0 2.4461563418 1.7102298073 0.3686939416 0 1.1961056592 -3.9429885817 0.7352490607 0 -4.2475644861 0.4752852294 -0.240026952 0 -3.3898381263 -0.4524780589 2.2577390769 0 -3.6412343157 -1.5575858217 0.8730348477 0 -0.8177276721 -1.5540867986 -1.9829826873 0 -1.925776064 -2.4120883226 -0.8979913765 0 -2.0945477534 1.8520420789 1.4460340344 0 -2.8929549194 2.5853816785 0.0587019622 0 -5.1239986217 2.380446118 1.2167066117 0 -4.3293804121 1.6652689161 2.6260984658 0 -3.9870909625 3.3373700751 2.1754000444 0 0.2950577666 -0.2115807564 2.1002272254 0 2.2598959258 2.2363513002 -1.7110701962 0 2.3964666899 1.0312954686 2.4128730458 0 1.7498527675 -1.860411292 -1.5710662706 0 1.4370259215 -4.6917229095 1.4736571254 Gaussian 16 21-Jul-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 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_RR/water/CONF34/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum etaconazole_RR CONF34 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 2036.2495258094 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 -0.0448904244 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380160 0.000000 3.054788 6.808234 0.000000 4.588289 6.663148 2.281703 0.000000 4.238739 6.583998 3.690829 2.994986 0.000000 5.547877 7.330950 4.522575 3.185371 1.363067 0.000000 5.513474 6.265973 5.689981 4.712762 2.194381 2.262214 0.000000 3.203559 6.095000 1.424219 1.419833 2.498294 3.284765 4.377124 0.000000 4.387234 7.537063 1.453253 2.308832 4.665306 5.184380 6.651748 2.335754 0.000000 5.217265 7.811230 2.292480 1.441389 4.124710 4.256975 6.027622 2.311316 1.521082 0.000000 3.435413 6.821778 2.380466 2.429247 1.453526 2.467355 3.604676 1.547362 3.467922 3.234024 0.000000 2.781319 4.562976 2.459368 2.402985 2.960688 3.861507 4.191099 1.533246 3.353387 3.517685 2.560044 0.000000 4.706496 7.024082 2.457048 3.091906 5.649091 6.194438 7.407391 3.174526 1.526109 2.570469 4.592690 3.573799 0.000000 6.204432 8.224346 3.815631 4.121769 6.930407 7.294085 8.695518 4.535353 2.540202 3.238963 5.896200 5.020627 1.529815 0.000000 1.766392 4.011963 3.048070 3.728530 3.696683 4.835257 4.682864 2.586643 4.166783 4.685036 3.259815 1.400929 4.240256 5.747925 0.000000 4.048529 4.015015 3.605668 2.698250 3.479390 4.003882 4.154306 2.531316 4.128626 3.959244 3.534187 1.398689 4.079128 5.326654 2.387350 0.000000 2.680367 2.719153 4.383839 4.834695 4.681018 5.740703 5.125913 3.868863 5.376071 5.870903 4.526773 2.443683 5.173540 6.604370 1.392905 2.775625 0.000000 4.543782 2.729596 4.794185 4.080877 4.504340 5.045050 4.635019 3.830700 5.347467 5.301449 4.727877 2.443105 5.044060 6.239828 2.780027 1.389853 2.421267 0.000000 4.239304 5.897188 4.567482 4.020820 1.344935 2.210269 1.326242 3.362712 5.675592 5.280955 2.514951 3.228493 6.467848 7.838704 3.597325 3.583767 4.250336 4.233520 0.000000 3.982611 1.761553 5.086815 4.953274 5.004056 5.811591 5.090035 4.333512 5.856343 6.106801 5.114855 2.801450 5.505047 6.807470 2.391936 2.387679 1.388020 1.388148 4.518499 0.000000 6.122629 7.109841 5.591953 4.225945 2.095164 1.321036 1.362734 4.260741 6.328083 5.434629 3.495759 4.439743 7.196304 8.336510 5.262950 4.326487 5.903666 5.068323 2.098756 5.801368 0.000000 4.869772 8.506430 2.048659 3.234668 5.342958 5.862095 7.437686 3.189578 1.091339 2.178823 4.027952 4.315064 2.168709 2.746751 4.982810 5.192375 6.232874 6.405076 6.416154 6.833852 7.078549 0.000000 6.113864 8.127475 3.251428 2.053577 4.931099 4.864825 6.651220 3.203046 2.207223 1.088612 4.217085 4.166749 2.729957 2.941934 5.399709 4.299087 6.457983 5.557721 6.045729 6.504201 5.960916 2.799156 0.000000 5.645993 8.662763 2.731521 2.088345 4.112472 4.118745 6.113708 2.795811 2.175956 1.093885 3.206870 4.216365 3.489267 4.036702 5.334937 4.766074 6.604220 6.146174 5.395083 6.927431 5.395275 2.395643 1.789377 0.000000 2.751801 6.823791 2.593708 3.359989 2.068977 3.298113 3.948188 2.174649 3.922775 4.044512 1.087607 2.868699 4.989174 6.373823 3.081817 4.054131 4.340155 5.083652 2.691191 5.180645 4.141396 4.349716 5.080651 4.016097 0.000000 4.272454 7.865824 2.625819 2.597849 2.078138 2.619151 4.243684 2.150352 3.421077 2.994683 1.088618 3.477307 4.774755 5.901529 4.262542 4.377562 5.570376 5.656937 3.324722 6.140993 3.841520 3.763050 3.992767 2.609503 1.772327 0.000000 4.658210 6.151188 2.748916 2.782560 5.341513 5.837322 6.869067 2.979158 2.148570 2.726522 4.513918 3.009004 1.094750 2.171129 3.793296 3.207452 4.562540 4.085816 6.032801 4.668915 6.701940 3.061657 2.765403 3.787629 4.999014 4.868855 0.000000 4.235244 6.858474 2.600890 3.848313 6.032189 6.769573 7.776105 3.545489 2.129755 3.463620 4.893631 3.736218 1.094155 2.163331 4.033496 4.429077 4.895364 5.234774 6.727300 5.419234 7.732901 2.525215 3.783021 4.288034 5.060656 5.179325 1.760662 0.000000 6.527805 9.096359 4.087236 4.742481 7.427639 7.828040 9.331799 5.045634 2.794521 3.651969 6.262305 5.708716 2.177027 1.094641 6.346958 6.195211 7.293973 7.163886 8.405170 7.646932 8.953287 2.553399 3.480879 4.221942 6.653009 6.137504 3.083727 2.522009 0.000000 6.827410 8.579715 4.202989 3.943416 6.898589 7.056155 8.608069 4.683759 2.827399 2.979946 5.991986 5.275606 2.184047 1.093798 6.211105 5.398980 7.085502 6.378484 7.879217 7.141834 8.096843 3.104421 2.345907 3.732770 6.628694 5.900963 2.534149 3.082442 1.768978 0.000000 6.652765 8.126819 4.615674 4.910197 7.696995 8.092482 9.335219 5.276857 3.487084 4.207679 6.721935 5.496367 2.171224 1.092988 6.104832 5.662513 6.769586 6.372895 8.497505 6.877386 9.052247 3.754153 3.837504 5.077043 7.159844 6.837472 2.513940 2.498606 1.768433 1.765280 0.000000 4.917452 4.862388 3.847852 2.284194 3.532092 3.691014 4.231025 2.698133 4.082041 3.547275 3.685489 2.139778 4.113762 5.164815 3.368629 1.080533 3.856136 2.132991 3.870477 3.364341 4.074120 5.155967 3.696119 4.337295 4.439957 4.331703 3.224395 4.706830 6.071687 5.018419 5.562149 0.000000 2.783205 2.861379 5.077587 5.813473 5.466587 6.610791 5.826872 4.738451 6.136958 6.777351 5.268093 3.420004 5.904180 7.328277 2.153233 3.856990 1.081370 3.402193 4.925253 2.153350 6.730555 6.900171 7.409504 7.476289 4.890105 6.307847 5.392233 5.459468 7.944466 7.909218 7.439203 4.937504 0.000000 5.625450 2.880160 5.698557 4.676036 5.194443 5.509807 5.041377 4.682947 6.093468 5.885886 5.571759 3.419417 5.703795 6.739592 3.861937 2.151811 3.403087 1.081935 4.897024 2.154551 5.385053 7.175666 5.975531 6.747388 6.028167 6.442088 4.666649 5.994605 7.733590 6.759024 6.791479 2.461383 4.298572 0.000000 3.550407 5.422578 4.596376 4.517686 2.130467 3.236744 2.153280 3.572049 5.857424 5.735638 2.833511 3.173786 6.546977 8.003596 3.099558 3.724483 3.629860 4.178850 1.078421 4.122740 3.156399 6.572378 6.561894 5.926985 2.618392 3.777251 6.137151 6.631507 8.544377 8.185578 8.600318 4.279424 4.130764 4.965063 0.000000 7.187461 7.774805 6.515773 4.930437 3.135498 2.099557 2.153717 5.178732 7.121100 6.078918 4.484685 5.366505 7.967973 9.006822 6.254003 5.071660 6.822167 5.735417 3.140351 6.574518 1.078838 7.870785 6.471831 5.997690 5.184306 4.704241 7.435969 8.585283 9.650318 8.659729 9.714928 4.665657 7.669277 5.878401 4.169476 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2856181 0.2291395 0.1686901 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= 2.63D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.84D-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 -1777.93655900507 -1777.93655901 1 1.772209484141e+03 -8.257601664977e+03 2.671244608385e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0060 247.67 0.0008 0.000 83 86 -0.29120 84 86 0.34689 85 87 0.53234 -1777.75259064 2 Singlet-A 5.3823 230.35 0.0191 0.000 83 86 0.33702 84 86 0.48742 84 87 0.15426 85 86 -0.31915 85 87 -0.10904 3 Singlet-A 5.4844 226.07 0.0070 0.000 83 86 -0.21752 83 87 0.12951 84 86 -0.18246 84 87 0.58535 85 86 -0.22958 4 Singlet-A 5.5451 223.59 0.1047 0.000 83 86 0.10018 83 87 0.38486 84 86 0.16585 84 87 0.19010 85 86 0.49417 85 87 -0.15955 5 Singlet-A 5.7602 215.24 0.0003 0.000 84 89 0.12518 85 88 -0.27748 85 89 0.62276 6 Singlet-A 5.9321 209.01 0.0024 0.000 82 86 0.69238 7 Singlet-A 5.9933 206.87 0.0535 0.000 83 86 0.12201 83 88 0.13717 83 89 -0.39106 84 88 -0.26893 84 89 0.40807 85 87 0.10329 85 88 -0.10076 85 89 -0.15406 8 Singlet-A 6.0140 206.16 0.1675 0.000 83 86 -0.23926 83 89 -0.14570 84 86 0.11327 84 89 0.20364 85 87 -0.20899 85 88 0.50057 85 89 0.20071 9 Singlet-A 6.0546 204.78 0.0014 0.000 82 87 0.69987 10 Singlet-A 6.0844 203.77 0.1643 0.000 81 86 0.47502 83 87 0.36694 84 87 -0.18083 85 86 -0.18183 85 88 -0.14790 PT51085.900S Wed Jul 21 23:14:50 2021 GINC-COPERNICIO PAULAPLA 21-Jul-2021 0 Electronic spectrum etaconazole_RR CONF34 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.936559 RMSD=2.913e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 -0.0503210903 1.0023232341 -2.6525071377 0 3.9463955301 2.6112766762 0.5698592271 0 -2.280084782 0.184374636 -0.7313498548 0 -1.6888419491 -0.8891532152 1.1932644793 0 0.0960733279 -2.6275767862 -0.4686332464 0 -0.04533215 -3.5375292333 0.536325309 0 2.127777097 -3.3513655741 -0.0641343984 0 -1.2270404582 -0.5401590455 -0.1032189087 0 -3.2834593273 0.5024885771 0.2706421891 0 -3.1127207491 -0.6677545899 1.2272356624 0 -1.0137121313 -1.8197573818 -0.9466924592 0 0.0547984682 0.2898499933 0.0339525515 0 -3.0323508916 1.8781337017 0.881832899 0 -4.1843634952 2.3389943865 1.7767120479 0 0.6459038412 0.9847501058 -1.0292076045 0 0.7199671208 0.3246048037 1.2638609509 0 1.830450871 1.7012236923 -0.8752610464 0 1.9065606436 1.0243856818 1.4482348517 0 1.3955494378 -2.5261367006 -0.800176178 0 2.4461563418 1.7102298073 0.3686939416 0 1.1961056592 -3.9429885817 0.7352490607 0 -4.2475644861 0.4752852294 -0.240026952 0 -3.3898381263 -0.4524780589 2.2577390769 0 -3.6412343157 -1.5575858217 0.8730348477 0 -0.8177276721 -1.5540867986 -1.9829826873 0 -1.925776064 -2.4120883226 -0.8979913765 0 -2.0945477534 1.8520420789 1.4460340344 0 -2.8929549194 2.5853816785 0.0587019622 0 -5.1239986217 2.380446118 1.2167066117 0 -4.3293804121 1.6652689161 2.6260984658 0 -3.9870909625 3.3373700751 2.1754000444 0 0.2950577666 -0.2115807564 2.1002272254 0 2.2598959258 2.2363513002 -1.7110701962 0 2.3964666899 1.0312954686 2.4128730458 0 1.7498527675 -1.860411292 -1.5710662706 0 1.4370259215 -4.6917229095 1.4736571254 Gaussian 16 21-Jul-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 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_RR/water/CONF34/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etaconazole_RR CONF34 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 2036.2495258094 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 -0.0448904244 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380160 0.000000 3.054788 6.808234 0.000000 4.588289 6.663148 2.281703 0.000000 4.238739 6.583998 3.690829 2.994986 0.000000 5.547877 7.330950 4.522575 3.185371 1.363067 0.000000 5.513474 6.265973 5.689981 4.712762 2.194381 2.262214 0.000000 3.203559 6.095000 1.424219 1.419833 2.498294 3.284765 4.377124 0.000000 4.387234 7.537063 1.453253 2.308832 4.665306 5.184380 6.651748 2.335754 0.000000 5.217265 7.811230 2.292480 1.441389 4.124710 4.256975 6.027622 2.311316 1.521082 0.000000 3.435413 6.821778 2.380466 2.429247 1.453526 2.467355 3.604676 1.547362 3.467922 3.234024 0.000000 2.781319 4.562976 2.459368 2.402985 2.960688 3.861507 4.191099 1.533246 3.353387 3.517685 2.560044 0.000000 4.706496 7.024082 2.457048 3.091906 5.649091 6.194438 7.407391 3.174526 1.526109 2.570469 4.592690 3.573799 0.000000 6.204432 8.224346 3.815631 4.121769 6.930407 7.294085 8.695518 4.535353 2.540202 3.238963 5.896200 5.020627 1.529815 0.000000 1.766392 4.011963 3.048070 3.728530 3.696683 4.835257 4.682864 2.586643 4.166783 4.685036 3.259815 1.400929 4.240256 5.747925 0.000000 4.048529 4.015015 3.605668 2.698250 3.479390 4.003882 4.154306 2.531316 4.128626 3.959244 3.534187 1.398689 4.079128 5.326654 2.387350 0.000000 2.680367 2.719153 4.383839 4.834695 4.681018 5.740703 5.125913 3.868863 5.376071 5.870903 4.526773 2.443683 5.173540 6.604370 1.392905 2.775625 0.000000 4.543782 2.729596 4.794185 4.080877 4.504340 5.045050 4.635019 3.830700 5.347467 5.301449 4.727877 2.443105 5.044060 6.239828 2.780027 1.389853 2.421267 0.000000 4.239304 5.897188 4.567482 4.020820 1.344935 2.210269 1.326242 3.362712 5.675592 5.280955 2.514951 3.228493 6.467848 7.838704 3.597325 3.583767 4.250336 4.233520 0.000000 3.982611 1.761553 5.086815 4.953274 5.004056 5.811591 5.090035 4.333512 5.856343 6.106801 5.114855 2.801450 5.505047 6.807470 2.391936 2.387679 1.388020 1.388148 4.518499 0.000000 6.122629 7.109841 5.591953 4.225945 2.095164 1.321036 1.362734 4.260741 6.328083 5.434629 3.495759 4.439743 7.196304 8.336510 5.262950 4.326487 5.903666 5.068323 2.098756 5.801368 0.000000 4.869772 8.506430 2.048659 3.234668 5.342958 5.862095 7.437686 3.189578 1.091339 2.178823 4.027952 4.315064 2.168709 2.746751 4.982810 5.192375 6.232874 6.405076 6.416154 6.833852 7.078549 0.000000 6.113864 8.127475 3.251428 2.053577 4.931099 4.864825 6.651220 3.203046 2.207223 1.088612 4.217085 4.166749 2.729957 2.941934 5.399709 4.299087 6.457983 5.557721 6.045729 6.504201 5.960916 2.799156 0.000000 5.645993 8.662763 2.731521 2.088345 4.112472 4.118745 6.113708 2.795811 2.175956 1.093885 3.206870 4.216365 3.489267 4.036702 5.334937 4.766074 6.604220 6.146174 5.395083 6.927431 5.395275 2.395643 1.789377 0.000000 2.751801 6.823791 2.593708 3.359989 2.068977 3.298113 3.948188 2.174649 3.922775 4.044512 1.087607 2.868699 4.989174 6.373823 3.081817 4.054131 4.340155 5.083652 2.691191 5.180645 4.141396 4.349716 5.080651 4.016097 0.000000 4.272454 7.865824 2.625819 2.597849 2.078138 2.619151 4.243684 2.150352 3.421077 2.994683 1.088618 3.477307 4.774755 5.901529 4.262542 4.377562 5.570376 5.656937 3.324722 6.140993 3.841520 3.763050 3.992767 2.609503 1.772327 0.000000 4.658210 6.151188 2.748916 2.782560 5.341513 5.837322 6.869067 2.979158 2.148570 2.726522 4.513918 3.009004 1.094750 2.171129 3.793296 3.207452 4.562540 4.085816 6.032801 4.668915 6.701940 3.061657 2.765403 3.787629 4.999014 4.868855 0.000000 4.235244 6.858474 2.600890 3.848313 6.032189 6.769573 7.776105 3.545489 2.129755 3.463620 4.893631 3.736218 1.094155 2.163331 4.033496 4.429077 4.895364 5.234774 6.727300 5.419234 7.732901 2.525215 3.783021 4.288034 5.060656 5.179325 1.760662 0.000000 6.527805 9.096359 4.087236 4.742481 7.427639 7.828040 9.331799 5.045634 2.794521 3.651969 6.262305 5.708716 2.177027 1.094641 6.346958 6.195211 7.293973 7.163886 8.405170 7.646932 8.953287 2.553399 3.480879 4.221942 6.653009 6.137504 3.083727 2.522009 0.000000 6.827410 8.579715 4.202989 3.943416 6.898589 7.056155 8.608069 4.683759 2.827399 2.979946 5.991986 5.275606 2.184047 1.093798 6.211105 5.398980 7.085502 6.378484 7.879217 7.141834 8.096843 3.104421 2.345907 3.732770 6.628694 5.900963 2.534149 3.082442 1.768978 0.000000 6.652765 8.126819 4.615674 4.910197 7.696995 8.092482 9.335219 5.276857 3.487084 4.207679 6.721935 5.496367 2.171224 1.092988 6.104832 5.662513 6.769586 6.372895 8.497505 6.877386 9.052247 3.754153 3.837504 5.077043 7.159844 6.837472 2.513940 2.498606 1.768433 1.765280 0.000000 4.917452 4.862388 3.847852 2.284194 3.532092 3.691014 4.231025 2.698133 4.082041 3.547275 3.685489 2.139778 4.113762 5.164815 3.368629 1.080533 3.856136 2.132991 3.870477 3.364341 4.074120 5.155967 3.696119 4.337295 4.439957 4.331703 3.224395 4.706830 6.071687 5.018419 5.562149 0.000000 2.783205 2.861379 5.077587 5.813473 5.466587 6.610791 5.826872 4.738451 6.136958 6.777351 5.268093 3.420004 5.904180 7.328277 2.153233 3.856990 1.081370 3.402193 4.925253 2.153350 6.730555 6.900171 7.409504 7.476289 4.890105 6.307847 5.392233 5.459468 7.944466 7.909218 7.439203 4.937504 0.000000 5.625450 2.880160 5.698557 4.676036 5.194443 5.509807 5.041377 4.682947 6.093468 5.885886 5.571759 3.419417 5.703795 6.739592 3.861937 2.151811 3.403087 1.081935 4.897024 2.154551 5.385053 7.175666 5.975531 6.747388 6.028167 6.442088 4.666649 5.994605 7.733590 6.759024 6.791479 2.461383 4.298572 0.000000 3.550407 5.422578 4.596376 4.517686 2.130467 3.236744 2.153280 3.572049 5.857424 5.735638 2.833511 3.173786 6.546977 8.003596 3.099558 3.724483 3.629860 4.178850 1.078421 4.122740 3.156399 6.572378 6.561894 5.926985 2.618392 3.777251 6.137151 6.631507 8.544377 8.185578 8.600318 4.279424 4.130764 4.965063 0.000000 7.187461 7.774805 6.515773 4.930437 3.135498 2.099557 2.153717 5.178732 7.121100 6.078918 4.484685 5.366505 7.967973 9.006822 6.254003 5.071660 6.822167 5.735417 3.140351 6.574518 1.078838 7.870785 6.471831 5.997690 5.184306 4.704241 7.435969 8.585283 9.650318 8.659729 9.714928 4.665657 7.669277 5.878401 4.169476 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2856181 0.2291395 0.1686901 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= 1.44D-06 NBF= 970 NBsUse= 966 1.00D-06 EigRej= 9.96D-07 NBFU= 966 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1087 1087 1087 1087 1087 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94066197692 -1778.00445322754 -0.063791250619 -1778.00438991967 0.000063307872 -1778.00491214052 -0.000522220846 -1778.00494634527 -0.000034204751 -1778.00495027089 -0.000003925623 -1778.00495070067 -0.000000429783 -1778.00495073567 -0.000000034993 -1778.00495074048 -0.000000004814 -1778.00495074085 -0.000000000369 -1778.00495074104 -0.000000000191 -1778.00495074077 0.000000000267 -1778.00495074 12 1.771899351212e+03 -8.257718597222e+03 2.671603281823e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603598898 LenY= 6602396586 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. PT45899.300S Thu Jul 22 00:02:59 2021 GINC-COPERNICIO PAULAPLA 22-Jul-2021 0 Single Point etaconazole_RR CONF34 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0049507 RMSD=4.849e-09 Dipole=-2.0706198,0.9464283,0.1818045 Quadrupole=3.3791517,-9.127203,5.7480512,2.8531233,-3.1127321,2.903344 PG=C01 [X(C14H15Cl2N3O2)] 0 -0.0503210903 1.0023232341 -2.6525071377 0 3.9463955301 2.6112766762 0.5698592271 0 -2.280084782 0.184374636 -0.7313498548 0 -1.6888419491 -0.8891532152 1.1932644793 0 0.0960733279 -2.6275767862 -0.4686332464 0 -0.04533215 -3.5375292333 0.536325309 0 2.127777097 -3.3513655741 -0.0641343984 0 -1.2270404582 -0.5401590455 -0.1032189087 0 -3.2834593273 0.5024885771 0.2706421891 0 -3.1127207491 -0.6677545899 1.2272356624 0 -1.0137121313 -1.8197573818 -0.9466924592 0 0.0547984682 0.2898499933 0.0339525515 0 -3.0323508916 1.8781337017 0.881832899 0 -4.1843634952 2.3389943865 1.7767120479 0 0.6459038412 0.9847501058 -1.0292076045 0 0.7199671208 0.3246048037 1.2638609509 0 1.830450871 1.7012236923 -0.8752610464 0 1.9065606436 1.0243856818 1.4482348517 0 1.3955494378 -2.5261367006 -0.800176178 0 2.4461563418 1.7102298073 0.3686939416 0 1.1961056592 -3.9429885817 0.7352490607 0 -4.2475644861 0.4752852294 -0.240026952 0 -3.3898381263 -0.4524780589 2.2577390769 0 -3.6412343157 -1.5575858217 0.8730348477 0 -0.8177276721 -1.5540867986 -1.9829826873 0 -1.925776064 -2.4120883226 -0.8979913765 0 -2.0945477534 1.8520420789 1.4460340344 0 -2.8929549194 2.5853816785 0.0587019622 0 -5.1239986217 2.380446118 1.2167066117 0 -4.3293804121 1.6652689161 2.6260984658 0 -3.9870909625 3.3373700751 2.1754000444 0 0.2950577666 -0.2115807564 2.1002272254 0 2.2598959258 2.2363513002 -1.7110701962 0 2.3964666899 1.0312954686 2.4128730458 0 1.7498527675 -1.860411292 -1.5710662706 0 1.4370259215 -4.6917229095 1.4736571254