Gaussian 16 GINC-CIBELES2-303 PAULAPLA Optimization etaconazole_RS CONF4 gas EM64L-G16RevC.01 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2616248/Gau-10724.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616248/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF4/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etaconazole_RS CONF4 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7288 1.7245 1.3872 1.4145 1.4029 1.415 1.3367 1.4367 1.3421 1.3094 1.3076 1.3504 1.5306 1.5275 1.5398 1.5141 1.0992 1.0939 1.0934 1.0911 1.0876 1.3932 1.3911 1.5225 1.092 1.0935 1.091 1.0916 1.089 1.3862 1.3836 1.0807 1.3833 1.0805 1.3831 1.0806 1.0785 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 106.5183 107.7137 120.9313 109.6196 129.1979 102.6951 102.6403 105.3886 108.4278 112.7096 108.3906 110.1684 111.4928 102.5632 110.0539 109.7047 114.8816 109.9913 109.414 104.4378 108.5852 111.1661 112.2846 112.0097 108.304 111.4285 109.9329 107.7073 108.86 110.4305 108.4327 123.1651 119.5439 117.2186 111.8605 108.8589 109.1743 109.71 110.3272 106.766 111.4428 112.1441 110.9394 107.5578 107.4044 107.111 121.889 116.4554 121.6502 122.2408 119.1306 118.6243 119.3037 120.1193 120.5749 118.9032 120.4645 120.6312 110.1624 123.1785 126.6589 119.3342 119.9918 120.6736 114.879 121.772 123.3485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -38.228 -154.1161 81.9603 30.4706 153.1703 -86.3928 29.6629 145.5765 -92.1851 -10.2185 -130.1979 110.7567 -175.2733 -0.5237 97.5034 -141.7183 -23.7585 -76.1106 44.6678 162.6276 0.6372 -179.5044 174.8238 -5.3178 0.2597 -179.4839 -0.4396 179.7081 0.1074 179.8465 -177.9182 60.677 -58.2571 68.1568 -53.2479 -172.182 -53.2699 -174.6746 66.3913 47.7695 -135.4131 165.168 -18.0147 -74.4442 102.3732 -12.1 105.3635 -132.5129 -131.4812 -14.0177 108.1059 104.5582 -137.9783 -15.8547 176.6207 55.2184 -60.9818 -68.2572 170.3405 54.1403 56.0086 -65.3937 178.4061 -1.0623 178.0621 -177.9488 1.1757 -177.9087 1.3278 -0.9044 178.3321 -59.1606 61.4862 -178.7888 61.7491 -177.6041 -57.8791 179.1027 -60.2505 59.4745 178.494 -0.9817 -0.6756 179.8486 0.1321 179.7459 -179.1082 0.5057 -179.9305 -0.1453 -0.4572 179.3279 -179.8052 0.411 0.5816 -179.2022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2049.0109088373 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= 2.26D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.69D-07 NBFU= 565 Berny optimization. local minimum Step number 17 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00231 0.00375 0.00466 0.00561 0.00871 0.00995 0.01545 0.01742 0.02211 0.02258 0.02274 0.02290 0.02308 0.02310 0.02314 0.02541 0.02606 0.03246 0.03307 0.03712 0.04021 0.04331 0.04466 0.04945 0.05017 0.05503 0.05509 0.05595 0.05701 0.06568 0.06638 0.07993 0.08329 0.09023 0.09316 0.10289 0.11231 0.11574 0.12281 0.12742 0.15010 0.15615 0.15936 0.15982 0.15999 0.16000 0.16007 0.16015 0.16061 0.16207 0.18715 0.20586 0.21677 0.22064 0.22418 0.22544 0.23356 0.24136 0.24735 0.25007 0.25261 0.26309 0.28464 0.29347 0.30302 0.30453 0.31283 0.32763 0.33610 0.34005 0.34338 0.34418 0.34523 0.34592 0.34673 0.34691 0.34827 0.35026 0.35227 0.35900 0.35935 0.35975 0.36200 0.36317 0.38458 0.39289 0.39886 0.41167 0.41838 0.43678 0.44597 0.45751 0.48064 0.48402 0.48539 0.52252 0.54120 0.55286 0.55861 0.61895 0.68395 -7.96726870e-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 3.32411 3.31715 2.65683 2.71310 2.69996 2.71457 2.56985 2.73999 2.55579 2.49785 2.49515 2.57604 2.90180 2.90366 2.91368 2.86807 2.07575 2.06693 2.06538 2.05994 2.05398 2.64758 2.64114 2.89525 2.06666 2.06924 2.06772 2.06796 2.06366 2.63115 2.62664 2.04376 2.62524 2.04272 2.62504 2.04439 2.03758 2.03930 1.84838 1.88345 2.11109 1.91081 2.25539 1.78873 1.79351 1.83840 1.88210 1.97225 1.88218 1.92264 1.96017 1.78370 1.91088 1.89785 2.02176 1.91871 1.92344 1.82447 1.88903 1.91865 1.95312 1.96539 1.91013 1.94673 1.92179 1.88070 1.87925 1.91994 1.91563 2.15387 2.07988 2.04819 1.95942 1.88678 1.89168 1.92423 1.93146 1.86728 1.94153 1.94885 1.93368 1.88107 1.87969 1.87601 2.13327 2.02764 2.12217 2.13321 2.06261 2.08730 2.07822 2.09821 2.10670 2.07083 2.10987 2.10247 1.92490 2.13910 2.21909 2.07858 2.09102 2.11358 2.00674 2.12367 2.15277 -0.66570 -2.67209 1.43403 0.60993 2.76247 -1.41833 0.43533 2.44166 -1.69676 -0.05340 -2.13765 2.06009 -3.04729 -0.01195 1.75918 -2.43871 -0.34979 -1.25299 0.83231 2.92123 0.01379 -3.11391 3.03772 -0.08998 0.00667 -3.12983 -0.00896 3.11794 0.00124 3.13765 -3.11590 1.05697 -1.03001 1.19002 -0.92030 -3.00728 -0.93161 -3.04193 1.15428 0.88299 -2.31361 2.93388 -0.26272 -1.25096 1.83562 -0.33349 1.70703 -2.41571 -2.40935 -0.36883 1.79162 1.67962 -2.56305 -0.40260 3.11565 0.98937 -1.02877 -1.16289 2.99402 0.97588 1.02893 -1.09735 -3.11549 -0.01730 3.10817 -3.10481 0.02066 -3.10470 0.02468 -0.01481 3.11458 -1.02799 1.07432 -3.11832 1.07679 -3.10409 -1.01355 3.13910 -1.04178 1.04876 3.11354 -0.01694 -0.01285 3.13985 0.00120 3.13594 -3.12802 0.00673 -3.13721 -0.00160 -0.00679 3.12883 -3.14031 0.00730 0.00810 -3.12747 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00008 0.00008 0.00006 0.00007 0.00007 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00005 -0.00003 -0.00003 -0.00001 0.00003 0.00004 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00002 0.00003 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00000 3.32410 3.31712 2.65681 2.71309 2.69996 2.71455 2.56985 2.73998 2.55581 2.49786 2.49515 2.57604 2.90179 2.90369 2.91371 2.86806 2.07575 2.06693 2.06537 2.05994 2.05398 2.64757 2.64112 2.89524 2.06666 2.06924 2.06772 2.06796 2.06366 2.63114 2.62663 2.04376 2.62524 2.04272 2.62504 2.04439 2.03757 2.03930 1.84840 1.88346 2.11111 1.91080 2.25536 1.78873 1.79351 1.83841 1.88209 1.97226 1.88221 1.92262 1.96016 1.78370 1.91087 1.89787 2.02175 1.91870 1.92346 1.82446 1.88904 1.91865 1.95310 1.96536 1.91015 1.94673 1.92180 1.88070 1.87926 1.91991 1.91565 2.15387 2.07986 2.04821 1.95940 1.88678 1.89168 1.92424 1.93146 1.86729 1.94153 1.94884 1.93368 1.88107 1.87970 1.87603 2.13328 2.02765 2.12215 2.13321 2.06261 2.08730 2.07824 2.09820 2.10669 2.07083 2.10987 2.10247 1.92491 2.13908 2.21910 2.07858 2.09103 2.11357 2.00674 2.12367 2.15276 -0.66565 -2.67207 1.43406 0.60987 2.76239 -1.41838 0.43531 2.44164 -1.69679 -0.05342 -2.13765 2.06005 -3.04733 -0.01211 1.75924 -2.43863 -0.34969 -1.25279 0.83252 2.92147 0.01384 -3.11383 3.03763 -0.09004 0.00690 -3.12982 -0.00887 3.11800 0.00103 3.13766 -3.11582 1.05704 -1.02995 1.19008 -0.92024 -3.00723 -0.93153 -3.04186 1.15434 0.88299 -2.31363 2.93387 -0.26275 -1.25096 1.83561 -0.33344 1.70709 -2.41565 -2.40928 -0.36875 1.79169 1.67968 -2.56298 -0.40254 3.11565 0.98938 -1.02877 -1.16290 2.99401 0.97586 1.02891 -1.09737 -3.11552 -0.01734 3.10815 -3.10484 0.02065 -3.10467 0.02472 -0.01479 3.11460 -1.02796 1.07434 -3.11830 1.07681 -3.10407 -1.01353 3.13914 -1.04175 1.04880 3.11355 -0.01693 -0.01286 3.13984 0.00119 3.13592 -3.12803 0.00670 -3.13720 -0.00158 -0.00677 3.12885 -3.14031 0.00729 0.00811 -3.12747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000753 0.000129 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.037521e-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 1.759 1.7554 1.4059 1.4357 1.4288 1.4365 1.3599 1.4499 1.3525 1.3218 1.3204 1.3632 1.5356 1.5366 1.5419 1.5177 1.0984 1.0938 1.0929 1.0901 1.0869 1.401 1.3976 1.5321 1.0936 1.095 1.0942 1.0943 1.092 1.3923 1.39 1.0815 1.3892 1.081 1.3891 1.0818 1.0782 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 105.9042 107.9138 120.9567 109.4811 129.2241 102.4865 102.7606 105.3328 107.8361 113.0019 107.8412 110.1591 112.3093 102.1982 109.4855 108.7391 115.8384 109.934 110.2049 104.5343 108.2335 109.9303 111.9053 112.6084 109.4422 111.5397 110.1105 107.7563 107.6733 110.0043 109.7577 123.4078 119.1683 117.3528 112.2663 108.1045 108.3851 110.2501 110.6644 106.9873 111.2417 111.6608 110.7919 107.7771 107.6984 107.4877 122.2275 116.175 121.5915 122.2241 118.1789 119.5934 119.0732 120.2187 120.705 118.6497 120.8864 120.4627 110.2887 122.5615 127.1443 119.0936 119.8065 121.099 114.9775 121.6774 123.3444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -38.1418 -153.0995 82.1637 34.9463 158.2777 -81.2645 24.9424 139.8966 -97.2175 -3.0594 -122.4782 118.0347 -174.5968 -0.6845 100.7938 -139.7275 -20.0412 -71.791 47.6877 167.374 0.7902 -178.4138 174.0484 -5.1556 0.3822 -179.3263 -0.5136 178.6448 0.0712 179.7742 -178.5279 60.56 -59.0153 68.1829 -52.7292 -172.3045 -53.3774 -174.2895 66.1352 50.5917 -132.5601 168.0988 -15.053 -71.675 105.1733 -19.1073 97.8056 -138.41 -138.0454 -21.1325 102.652 96.2351 -146.852 -23.0676 178.5135 56.687 -58.944 -66.6285 171.5449 55.914 58.9531 -62.8735 -178.5044 -0.991 178.0852 -177.8926 1.1836 -177.8863 1.4142 -0.8483 178.4522 -58.8993 61.5541 -178.6668 61.6956 -177.851 -58.0719 179.8572 -59.6893 60.0898 178.3927 -0.9705 -0.7365 179.9003 0.0687 179.6762 -179.2221 0.3853 -179.749 -0.0914 -0.389 179.2686 -179.9267 0.4182 0.4642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0444993550 0 0 0 0 0 0 0 0 0 0 0 0 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 5.325623 0.000000 2.958306 6.742139 0.000000 4.508730 6.640891 2.219300 0.000000 4.300409 6.468018 3.641198 2.911367 0.000000 4.237025 5.851934 4.470608 4.000920 1.336666 0.000000 6.206069 6.863626 5.604260 4.220249 2.172733 2.241860 0.000000 3.147926 6.045155 1.387227 1.402869 2.452217 3.311983 4.279061 0.000000 3.942497 6.964367 1.414497 2.336563 4.658587 5.549701 6.370785 2.245220 0.000000 4.922752 7.077465 2.306350 1.414968 4.291381 5.333447 5.602907 2.275544 1.539785 0.000000 3.462524 6.735491 2.368408 2.380229 1.436679 2.413482 3.572479 1.530559 3.557866 3.538502 0.000000 2.733991 4.518820 2.427690 2.403924 2.893735 3.191011 4.371233 1.527476 2.991673 3.096731 2.527633 0.000000 4.860243 8.348451 2.400456 3.557655 5.836496 6.805670 7.623555 3.547958 1.514125 2.573982 4.590159 4.454626 0.000000 6.067490 8.900986 3.754413 4.452570 7.059373 8.037400 8.663883 4.726096 2.515440 3.151574 5.926474 5.429734 1.522533 0.000000 1.728802 3.975386 2.995556 3.708766 3.699415 3.596349 5.252374 2.569572 3.690869 4.234699 3.259204 1.393237 4.997501 6.008975 0.000000 3.996772 3.975708 3.586756 2.727982 3.320585 3.514109 4.098610 2.522645 3.791889 3.411948 3.453606 1.391073 5.305784 6.026562 2.376786 0.000000 2.654334 2.687824 4.332995 4.817599 4.654635 4.246388 5.824642 3.844807 4.839136 5.295428 4.502662 2.426815 6.157477 7.000641 1.386184 2.757573 0.000000 4.494139 2.696494 4.767441 4.103283 4.354304 4.173942 4.794641 3.814669 4.920768 4.658953 4.646053 2.429605 6.415823 7.019600 2.767359 1.383597 2.403808 0.000000 5.553351 7.027247 4.496113 3.106835 1.342063 2.189176 1.307619 3.238640 5.262494 4.506010 2.510442 3.706576 6.428010 7.503490 4.738911 3.698388 5.579082 4.714497 0.000000 3.951137 1.724456 5.055607 4.964068 4.921242 4.496162 5.616192 4.320753 5.348851 5.460005 5.066113 2.794396 6.774077 7.447334 2.389959 2.382653 1.383269 1.383069 5.559851 0.000000 5.462312 6.119367 5.519443 4.593245 2.066540 1.309436 1.350375 4.237168 6.453238 5.971989 3.445519 4.042144 7.758077 8.893816 4.594692 3.938483 5.032241 4.431184 2.075136 4.952121 0.000000 3.753988 6.267234 2.063396 2.966798 5.154975 5.853655 6.794290 2.723415 1.099225 2.176359 4.166790 2.889194 2.146465 2.723680 3.348239 3.583059 4.284083 4.476911 5.813618 4.762674 6.752513 0.000000 5.807395 8.151247 2.964645 2.045829 4.828008 6.002840 6.043723 3.073703 2.201145 1.093910 4.063995 4.114120 2.632512 3.040060 5.262627 4.410628 6.369725 5.679954 4.875222 6.535976 6.580085 3.012632 0.000000 5.399881 6.701392 3.149663 2.077239 4.879887 5.798964 5.920350 2.965423 2.197358 1.093404 4.334562 3.315327 3.235796 3.393706 4.445756 3.244035 5.277980 4.306750 4.976373 5.209384 6.309053 2.342502 1.772979 0.000000 4.268829 7.793177 2.618737 2.569612 2.079239 3.231333 3.978618 2.147709 3.708279 3.600889 1.091058 3.460624 4.455882 5.812823 4.255601 4.330379 5.546492 5.603479 2.770400 6.107217 4.109522 4.536625 3.833031 4.544060 0.000000 2.817694 6.709883 2.622225 3.321922 2.048797 2.497676 4.190564 2.165131 3.991402 4.324384 1.087647 2.828210 4.921391 6.345970 3.074440 3.959265 4.300385 4.977742 3.324748 5.106821 3.737151 4.484162 4.905982 5.119421 1.767434 0.000000 4.508859 8.462129 2.607574 4.292533 6.207923 7.056805 8.149262 3.945850 2.134007 3.491452 4.864354 4.740312 1.092014 2.152227 4.990534 5.765766 6.132731 6.788299 6.976808 6.934595 8.125633 2.496896 3.675980 4.144898 4.787728 4.957194 0.000000 5.360090 9.076433 2.657542 3.573456 5.722785 6.814473 7.485434 3.706551 2.139150 2.771968 4.466485 4.894620 1.093513 2.161156 5.563548 5.756008 6.821252 6.982677 6.222014 7.436056 7.731695 3.048587 2.471459 3.630645 4.076001 4.866831 1.754193 0.000000 5.960513 8.397192 4.064727 4.845209 7.419312 8.272744 9.006902 4.997326 2.778280 3.545293 6.330453 5.403753 2.173213 1.090992 5.829215 5.932846 6.654786 6.751422 7.925642 7.069212 9.138486 2.532315 3.704356 3.535932 6.389790 6.682104 2.518399 3.075819 0.000000 6.654885 9.048193 4.121952 4.249585 7.047778 8.098180 8.441011 4.839865 2.807007 2.866326 6.057432 5.571677 2.182313 1.091556 6.357808 5.956364 7.325905 6.979967 7.298536 7.594521 8.821649 3.103422 2.531908 2.943687 5.898922 6.642177 3.075139 2.529563 1.760754 0.000000 6.815635 9.918387 4.557396 5.391971 7.919284 8.927647 9.577369 5.635420 3.463407 4.133348 6.718622 6.425469 2.165444 1.089004 6.940464 7.088428 7.956911 8.091113 8.376028 8.474582 9.819378 3.723566 3.856428 4.437962 6.493765 7.080966 2.485535 2.505565 1.756970 1.754114 0.000000 4.867220 4.821117 3.849951 2.341956 3.313017 3.767778 3.758357 2.698051 3.891822 3.081021 3.582938 2.136946 5.357260 5.980255 3.359934 1.080669 3.838070 2.124802 3.307218 3.356552 3.961503 3.871115 3.934501 2.828968 4.271947 4.330338 5.993614 5.679582 6.004491 5.723084 7.041922 0.000000 2.767420 2.836209 5.020446 5.788702 5.469524 4.933351 6.687223 4.711091 5.576414 6.213496 5.256262 3.401432 6.773043 7.624981 2.142926 3.838032 1.080493 3.384509 6.484238 2.145089 5.766061 4.966812 7.278924 6.229686 6.288269 4.865494 6.591691 7.476379 7.212716 8.059834 8.519913 4.918503 0.000000 5.574464 2.851958 5.678220 4.707190 5.008296 4.820364 5.022353 4.666700 5.702411 5.227479 5.472863 3.404662 7.187615 7.656571 3.847908 2.144325 3.385016 1.080610 5.116812 2.145596 4.806356 5.261530 6.179191 4.715641 6.376493 5.903472 7.650991 7.737177 7.371805 7.493847 8.742665 2.449254 4.280303 0.000000 6.110579 7.740692 4.519533 2.850757 2.132754 3.216031 2.134756 3.387453 5.098673 4.137169 2.849598 4.140503 6.133165 7.114862 5.327103 4.108138 6.263971 5.252209 1.078542 6.222734 3.132751 5.774128 4.285746 4.639738 2.763254 3.825452 6.801721 5.808377 7.639721 6.796307 7.942347 3.498459 7.216862 5.596397 0.000000 6.016349 6.042751 6.445581 5.591291 3.105742 2.089244 2.141933 5.179213 7.383125 6.941720 4.429392 4.773308 8.723749 9.847645 5.129870 4.560954 5.317086 4.760986 3.115900 5.138219 1.078491 7.591040 7.597446 7.204503 5.137449 4.578530 9.049376 8.748885 10.029749 9.791953 10.792036 4.675200 5.939363 5.027649 4.144387 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3034734 0.2210420 0.1656149 0 0 0 0 0 0 0 0 0 0 0 0 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 5.380456 0.000000 3.049122 6.808237 0.000000 4.587885 6.693461 2.253960 0.000000 4.285673 6.545879 3.669015 2.929769 0.000000 4.219028 5.999884 4.538294 4.073442 1.359908 0.000000 6.183101 6.895670 5.639562 4.227788 2.193398 2.264318 0.000000 3.191824 6.091966 1.405935 1.428760 2.468839 3.374269 4.295893 0.000000 4.082425 7.028005 1.435710 2.356373 4.691653 5.637510 6.399288 2.268079 0.000000 5.066900 7.235304 2.318198 1.436490 4.323171 5.439890 5.640951 2.316772 1.541853 0.000000 3.461777 6.804620 2.378474 2.396599 1.449938 2.445445 3.605571 1.535566 3.576957 3.541455 0.000000 2.772304 4.556802 2.454783 2.432184 2.929356 3.290401 4.387158 1.536552 3.022152 3.194517 2.551528 0.000000 4.952498 8.369452 2.412138 3.632873 5.900607 6.899192 7.701219 3.589688 1.517715 2.592403 4.635578 4.473634 0.000000 6.215518 8.955028 3.784272 4.511242 7.120958 8.145893 8.729059 4.773982 2.532378 3.170050 5.970625 5.471774 1.532098 0.000000 1.759042 4.011136 3.047180 3.752137 3.708007 3.647037 5.238184 2.587374 3.766652 4.360202 3.270834 1.401039 5.034983 6.089383 0.000000 4.041674 4.012132 3.599662 2.733434 3.398624 3.681714 4.153543 2.531338 3.781337 3.494221 3.501239 1.397629 5.295964 6.024548 2.390748 0.000000 2.682090 2.717106 4.384333 4.859314 4.679434 4.321254 5.814028 3.866772 4.908926 5.433499 4.528769 2.438310 6.182879 7.072159 1.392346 2.773264 0.000000 4.540156 2.726723 4.791862 4.116078 4.432951 4.347808 4.843447 3.830754 4.924483 4.761584 4.698878 2.440719 6.403507 7.020548 2.783432 1.389957 2.419314 0.000000 5.533273 7.039189 4.508535 3.080771 1.352466 2.214784 1.320379 3.230090 5.261429 4.495657 2.532109 3.694375 6.487100 7.542215 4.711354 3.708845 5.555650 4.721947 0.000000 3.985346 1.755359 5.090729 4.988490 4.971409 4.623179 5.628863 4.336701 5.382842 5.584055 5.104575 2.801472 6.773186 7.478678 2.397578 2.390202 1.389217 1.389110 5.546704 0.000000 5.441428 6.235427 5.581392 4.647869 2.091364 1.321804 1.363180 4.286739 6.526842 6.068377 3.482243 4.114027 7.852901 8.995656 4.621189 4.080317 5.076270 4.579333 2.096851 5.047401 0.000000 3.905184 6.272411 2.069083 2.914759 5.130475 5.893470 6.743150 2.684906 1.098439 2.176862 4.143047 2.846541 2.159073 2.775601 3.389568 3.474630 4.316910 4.390778 5.734822 4.733152 6.763535 0.000000 5.876078 8.313540 2.909140 2.059870 4.787196 6.028479 6.046997 3.060157 2.198177 1.093774 3.978898 4.176088 2.670036 3.122541 5.340086 4.496811 6.476353 5.794608 4.826604 6.653661 6.616554 3.042004 0.000000 5.637116 6.969615 3.199540 2.080481 4.951564 5.975254 5.978728 3.045137 2.206244 1.092950 4.376756 3.492482 3.220302 3.356027 4.670417 3.402300 5.528534 4.499853 4.970888 5.442411 6.463400 2.372020 1.785133 0.000000 4.278267 7.851898 2.603902 2.554827 2.092236 3.255961 4.022915 2.136015 3.694042 3.534408 1.090071 3.469753 4.491380 5.830463 4.264855 4.354626 5.568027 5.636626 2.807826 6.133571 4.146628 4.490480 3.663794 4.496185 0.000000 2.786606 6.780652 2.625507 3.338511 2.060329 2.513649 4.225161 2.163626 4.011089 4.329755 1.086918 2.844745 4.947433 6.381397 3.076734 4.004083 4.322474 5.031651 3.352287 5.145998 3.766574 4.475480 4.812215 5.178459 1.780642 0.000000 4.557662 8.394335 2.612687 4.351026 6.261952 7.124393 8.209884 3.964710 2.128631 3.501224 4.910773 4.704896 1.093631 2.168693 4.964850 5.696391 6.081903 6.703238 7.030048 6.853249 8.193268 2.483930 3.701442 4.128986 4.852502 4.985271 0.000000 5.393195 9.116335 2.635428 3.686650 5.796465 6.901353 7.602327 3.753468 2.133260 2.795672 4.505347 4.924257 1.094994 2.174946 5.585394 5.785394 6.839440 7.008268 6.323106 7.452065 7.839365 3.051649 2.494145 3.618785 4.109080 4.865115 1.759196 0.000000 6.147587 8.419002 4.105771 4.859895 7.459893 8.371286 9.025021 5.026904 2.793038 3.547553 6.367314 5.422457 2.181585 1.094191 5.911848 5.879461 6.722753 6.699886 7.918532 7.071161 9.213918 2.586762 3.778177 3.487176 6.401008 6.726663 2.534367 3.088449 0.000000 6.813283 9.173519 4.141004 4.302772 7.099527 8.209918 8.504333 4.888548 2.819911 2.880868 6.082840 5.644967 2.186905 1.094317 6.471255 6.000063 7.446444 7.040425 7.324456 7.687048 8.929731 3.163193 2.624544 2.896763 5.875494 6.659433 3.087041 2.534958 1.768035 0.000000 6.932146 9.946495 4.580611 5.471639 7.992256 9.034495 9.666125 5.687160 3.479405 4.159416 6.770408 6.459337 2.174328 1.092042 6.998114 7.085961 8.001243 8.083611 8.443047 8.485256 9.928525 3.770041 3.945855 4.404421 6.531024 7.114293 2.503821 2.523334 1.765312 1.763039 0.000000 4.902447 4.867961 3.830206 2.308081 3.402524 3.950024 3.851713 2.685604 3.831139 3.106365 3.622853 2.133219 5.319096 5.933661 3.367823 1.081512 3.854677 2.141585 3.337852 3.372170 4.137966 3.706613 3.991942 2.896595 4.282750 4.367124 5.907098 5.698364 5.891807 5.716694 7.007131 0.000000 2.787951 2.859330 5.080904 5.835683 5.480373 4.976457 6.659554 4.735578 5.665003 6.359473 5.276382 3.414220 6.810041 7.718120 2.149909 3.854194 1.080959 3.399709 6.452750 2.152202 5.780550 5.038236 7.387572 6.492655 6.308976 4.881096 6.552797 7.491985 7.318422 8.199832 8.579737 4.935563 0.000000 5.621535 2.871537 5.699910 4.717301 5.106108 5.018593 5.099939 4.686547 5.692498 5.322496 5.536863 3.419722 7.166355 7.637730 3.865225 2.155503 3.398922 1.081845 5.143723 2.150300 4.990823 5.153500 6.307340 4.887397 6.419329 5.968684 7.555548 7.767749 7.284488 7.540418 8.719364 2.479440 4.292920 0.000000 6.079862 7.687309 4.494176 2.755256 2.135761 3.239321 2.150654 3.336062 5.040278 4.042442 2.859161 4.072916 6.163274 7.105884 5.261594 4.034747 6.194513 5.177620 1.078239 6.144814 3.155235 5.629893 4.177182 4.509545 2.804406 3.847985 6.838658 5.906016 7.569278 6.762756 7.978142 3.425543 7.147919 5.532126 0.000000 5.996937 6.206335 6.517947 5.658600 3.131824 2.099968 2.154075 5.239439 7.473220 7.061889 4.467832 4.865416 8.825494 9.964230 5.174975 4.735032 5.387991 4.957454 3.137896 5.277426 1.079151 7.624248 7.655871 7.397192 5.173120 4.608920 9.117432 8.857340 10.124597 9.921068 10.910709 4.884330 5.974243 5.271345 4.168062 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2962977 0.2165061 0.1633049 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2027.5020938485 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 -0.0438722483 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.3878492484 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 -0.0440904560 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2030.5583709305 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 -0.0441824850 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2030.2195259756 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 -0.0441521824 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2030.5528415241 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 -0.0441468084 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2030.8082410320 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 -0.0441526147 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2030.9540186511 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 -0.0441571644 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2030.6616512701 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 -0.0441446382 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2030.2628743574 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 -0.0441186283 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2030.0195857726 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 -0.0440967364 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.8606557295 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 -0.0440767080 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.7518243006 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 -0.0440585214 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.7229531544 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 -0.0440485068 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.7208589324 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 -0.0440473552 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.7450998288 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 -0.0440495032 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.7671959131 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 -0.0440513680 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= 2.46D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.74D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.40964132570 -1777.59093662027 -0.181295294567 -1777.87412239153 -0.283185771260 -1777.89286185916 -0.018739467635 -1777.91158914044 -0.018727281279 -1777.91248671304 -0.000897572600 -1777.91259372516 -0.000107012114 -1777.91260232118 -0.000008596021 -1777.91260285738 -0.000000536204 -1777.91260294289 -0.000000085508 -1777.91260294773 -0.000000004835 -1777.91260294938 -0.000000001649 -1777.91260294952 -0.000000000141 -1777.91260294959 -0.000000000079 -1777.91260294943 0.000000000169 -1777.91260295 15 1.772924102370e+03 -8.283593766855e+03 2.683790652054e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.73961357e+00 -7.41600134e-01 -4.97298762e-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 -0.003960463 0.002661385 -0.014048574 0.013075051 -0.006243312 0.000232882 -0.006346930 0.003541590 -0.013583001 -0.000063481 0.009225257 0.013587060 -0.012079244 -0.001946675 -0.001805680 0.010444633 -0.002666526 -0.016174199 0.005948333 0.006035213 0.012887062 0.010022344 0.004873304 -0.003252781 -0.004993222 -0.009107099 0.002164357 -0.007255568 -0.008595618 0.005531023 -0.006144439 0.002126517 -0.006372055 0.000686140 -0.000915257 0.001230500 -0.001760637 0.000428022 -0.002479860 -0.002355028 -0.003142560 0.001450532 0.002066397 -0.001304054 0.003777975 -0.001336615 0.000784921 0.005361535 0.002653512 -0.001535890 -0.004169615 0.001006350 -0.000240128 0.005392974 -0.014830772 -0.000523121 0.008539395 -0.005703575 0.002640453 -0.000397045 0.017237730 0.005374797 0.002399787 0.001133594 0.000857931 -0.000446772 0.000166362 0.001015091 -0.000518624 0.001667311 0.000062022 0.000499836 -0.000566447 -0.001894916 0.001307942 0.000439680 -0.001779272 -0.000001975 0.001241988 0.000388962 -0.001357504 0.000451619 0.001715354 0.000341599 0.001522607 -0.001677566 -0.000432894 0.000177511 0.000641419 0.001991140 -0.002053508 -0.000313426 -0.000925763 -0.001864449 0.000778969 -0.000103921 0.000220302 -0.000095080 -0.000498532 0.000897892 -0.000389644 0.000663634 -0.000388437 -0.000949845 -0.000693064 0.000643462 0.000168781 -0.000097375 0.017237730 0.005306264 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.91667943149 -1777.91667982658 -0.000000395096 -1777.91667982857 -0.000000001990 -1777.91667983165 -0.000000003071 -1777.91667983190 -0.000000000259 -1777.91667983185 0.000000000058 -1777.91667983173 0.000000000112 -1777.91667983184 -0.000000000105 -1777.91667983 8 1.772269287011e+03 -8.244651247598e+03 2.664742136210e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT124586.500S Tue Aug 31 22:07:41 2021 1.82980294e+00 -8.11654695e-01 -5.39379079e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9166798 3.15E-9 6.319E-6 6.9402805,-4.1359704,-2.8043101,0.6121882,-2.9349538,-4.867663 C01 [X(C14H15Cl2N3O2)] -1.7079071 -1.162299 0.1732225 -0.000000287 -0.000000812 0.000001903 -0.000005661 0.000003498 -0.000002891 0.000003136 -0.000001650 0.000008315 -0.000002225 -0.000012104 -0.000002067 -0.000006112 0.000004123 -0.000019261 0.000004097 -0.000019809 0.000005180 0.000004438 -0.000022436 0.000008010 -0.000005443 0.000010197 -0.000004774 0.000001221 -0.000007910 -0.000012868 0.000000869 0.000011174 0.000016407 -0.000003987 0.000003324 0.000002716 0.000014924 -0.000009394 0.000002665 -0.000003320 0.000003582 0.000001266 -0.000001509 -0.000003346 0.000002778 0.000001996 0.000000429 -0.000001471 -0.000002704 0.000001818 -0.000003186 -0.000008179 0.000005146 0.000007530 -0.000002979 0.000001008 -0.000003721 -0.000000652 0.000009295 0.000008186 0.000003819 -0.000001487 -0.000002725 -0.000001590 0.000028946 -0.000006615 -0.000000009 0.000001637 0.000002845 0.000000598 -0.000001119 -0.000003094 0.000002618 -0.000001688 -0.000004023 0.000000271 -0.000000071 0.000003450 0.000000894 -0.000003782 0.000001683 0.000000745 0.000000645 0.000001227 0.000000105 -0.000000605 0.000002055 0.000000914 0.000001523 -0.000000154 0.000001746 0.000001450 -0.000000238 0.000001507 0.000001047 0.000000164 0.000000103 -0.000001200 -0.000002136 -0.000000010 -0.000000218 -0.000003176 0.000001661 0.000000117 -0.000001433 -0.000000183 -0.000000903 -0.000002531 -0.000000811 -0.000000427 -0.000000017 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-303 PAULAPLA Optimization etaconazole_RS CONF4 gas EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RS CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF4/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 1.759 1.7554 1.4059 1.4357 1.4288 1.4365 1.3599 1.4499 1.3525 1.3218 1.3204 1.3632 1.5356 1.5366 1.5419 1.5177 1.0984 1.0938 1.0929 1.0901 1.0869 1.401 1.3976 1.5321 1.0936 1.095 1.0942 1.0943 1.092 1.3923 1.39 1.0815 1.3892 1.081 1.3891 1.0818 1.0782 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 105.9042 107.9138 120.9567 109.4811 129.2241 102.4865 102.7606 105.3328 107.8361 113.0019 107.8412 110.1591 112.3093 102.1982 109.4855 108.7391 115.8384 109.934 110.2049 104.5343 108.2335 109.9303 111.9053 112.6084 109.4422 111.5397 110.1105 107.7563 107.6733 110.0043 109.7577 123.4078 119.1683 117.3528 112.2663 108.1045 108.3851 110.2501 110.6644 106.9873 111.2417 111.6608 110.7919 107.7771 107.6984 107.4877 122.2275 116.175 121.5915 122.2241 118.1789 119.5934 119.0732 120.2187 120.705 118.6497 120.8864 120.4627 110.2887 122.5615 127.1443 119.0936 119.8065 121.099 114.9775 121.6774 123.3444 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -38.1418 -153.0995 82.1637 34.9463 158.2777 -81.2645 24.9424 139.8966 -97.2175 -3.0594 -122.4782 118.0347 -174.5968 -0.6845 100.7938 -139.7275 -20.0412 -71.791 47.6877 167.374 0.7902 -178.4138 174.0484 -5.1556 0.3822 -179.3263 -0.5136 178.6448 0.0712 179.7742 -178.5279 60.56 -59.0153 68.1829 -52.7292 -172.3045 -53.3774 -174.2895 66.1352 50.5917 -132.5601 168.0988 -15.053 -71.675 105.1733 -19.1073 97.8056 -138.41 -138.0454 -21.1325 102.652 96.2351 -146.852 -23.0676 178.5135 56.687 -58.944 -66.6285 171.5449 55.914 58.9531 -62.8735 -178.5044 -0.991 178.0852 -177.8926 1.1836 -177.8863 1.4142 -0.8483 178.4522 -58.8993 61.5541 -178.6668 61.6956 -177.851 -58.0719 179.8572 -59.6893 60.0898 178.3927 -0.9705 -0.7365 179.9003 0.0687 179.6762 -179.2221 0.3853 -179.749 -0.0914 -0.389 179.2686 -179.9267 0.4182 0.4642 -179.191 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00246 0.00276 0.00404 0.00433 0.00742 0.00865 0.01094 0.01219 0.01737 0.01771 0.02096 0.02276 0.02378 0.02479 0.02687 0.03022 0.03568 0.03610 0.03670 0.03785 0.03907 0.04261 0.04530 0.04584 0.04602 0.04876 0.04918 0.05102 0.05791 0.05839 0.06872 0.07135 0.07254 0.07881 0.08467 0.09382 0.10043 0.10583 0.10776 0.11210 0.11327 0.11572 0.11722 0.11936 0.12175 0.12239 0.13088 0.14021 0.14744 0.15821 0.16074 0.16119 0.17401 0.18339 0.19271 0.19529 0.20075 0.20997 0.21734 0.22694 0.23523 0.23843 0.24290 0.24693 0.25617 0.25783 0.26235 0.28045 0.28552 0.28744 0.29883 0.30959 0.31627 0.32595 0.32731 0.33033 0.33139 0.33280 0.33394 0.33812 0.34201 0.34252 0.34837 0.35256 0.36078 0.36293 0.36386 0.36554 0.36963 0.37250 0.38072 0.38592 0.41279 0.42826 0.45253 0.45896 0.46407 0.50464 0.51018 0.52572 0.60147 Angle between quadratic step and forces= 61.61 degrees. 1 2 0.00019264 0.00000002 0.00000001 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 3.32411 3.31715 2.65683 2.71310 2.69996 2.71457 2.56985 2.73999 2.55579 2.49785 2.49515 2.57604 2.90180 2.90366 2.91368 2.86807 2.07575 2.06693 2.06538 2.05994 2.05398 2.64758 2.64114 2.89525 2.06666 2.06924 2.06772 2.06796 2.06366 2.63115 2.62664 2.04376 2.62524 2.04272 2.62504 2.04439 2.03758 2.03930 1.84838 1.88345 2.11109 1.91081 2.25539 1.78873 1.79351 1.83840 1.88210 1.97225 1.88218 1.92264 1.96017 1.78370 1.91088 1.89785 2.02176 1.91871 1.92344 1.82447 1.88903 1.91865 1.95312 1.96539 1.91013 1.94673 1.92179 1.88070 1.87925 1.91994 1.91563 2.15387 2.07988 2.04819 1.95942 1.88678 1.89168 1.92423 1.93146 1.86728 1.94153 1.94885 1.93368 1.88107 1.87969 1.87601 2.13327 2.02764 2.12217 2.13321 2.06261 2.08730 2.07822 2.09821 2.10670 2.07083 2.10987 2.10247 1.92490 2.13910 2.21909 2.07858 2.09102 2.11358 2.00674 2.12367 2.15277 -0.66570 -2.67209 1.43403 0.60993 2.76247 -1.41833 0.43533 2.44166 -1.69676 -0.05340 -2.13765 2.06009 -3.04729 -0.01195 1.75918 -2.43871 -0.34979 -1.25299 0.83231 2.92123 0.01379 -3.11391 3.03772 -0.08998 0.00667 -3.12983 -0.00896 3.11794 0.00124 3.13765 -3.11590 1.05697 -1.03001 1.19002 -0.92030 -3.00728 -0.93161 -3.04193 1.15428 0.88299 -2.31361 2.93388 -0.26272 -1.25096 1.83562 -0.33349 1.70703 -2.41571 -2.40935 -0.36883 1.79162 1.67962 -2.56305 -0.40260 3.11565 0.98937 -1.02877 -1.16289 2.99402 0.97588 1.02893 -1.09735 -3.11549 -0.01730 3.10817 -3.10481 0.02066 -3.10470 0.02468 -0.01481 3.11458 -1.02799 1.07432 -3.11832 1.07679 -3.10409 -1.01355 3.13910 -1.04178 1.04876 3.11354 -0.01694 -0.01285 3.13985 0.00120 3.13594 -3.12802 0.00673 -3.13721 -0.00160 -0.00679 3.12883 -3.14031 0.00730 0.00810 -3.12747 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00004 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00003 0.00005 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00005 0.00003 0.00004 -0.00001 -0.00005 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00000 -0.00002 0.00002 -0.00003 -0.00001 0.00004 -0.00000 0.00002 0.00001 -0.00003 -0.00004 0.00004 0.00001 -0.00000 0.00001 0.00000 -0.00005 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00011 0.00008 0.00009 -0.00010 -0.00014 -0.00009 -0.00008 -0.00009 -0.00008 0.00001 0.00003 -0.00004 0.00010 -0.00012 0.00001 0.00002 0.00006 0.00027 0.00028 0.00032 0.00001 0.00006 -0.00022 -0.00017 0.00020 0.00001 0.00010 0.00005 -0.00019 -0.00000 0.00013 0.00012 0.00011 0.00012 0.00011 0.00010 0.00013 0.00012 0.00011 0.00001 -0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00006 0.00007 0.00007 0.00009 0.00011 0.00011 0.00007 0.00009 0.00009 -0.00001 -0.00001 -0.00002 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00006 -0.00007 -0.00005 -0.00004 -0.00002 0.00006 0.00006 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 0.00005 0.00004 0.00005 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00004 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00003 0.00005 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00005 0.00003 0.00004 -0.00001 -0.00005 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00000 -0.00002 0.00002 -0.00003 -0.00001 0.00004 -0.00000 0.00002 0.00001 -0.00003 -0.00004 0.00004 0.00001 -0.00000 0.00001 0.00000 -0.00005 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00011 0.00008 0.00009 -0.00010 -0.00014 -0.00009 -0.00008 -0.00009 -0.00008 0.00001 0.00003 -0.00004 0.00010 -0.00012 0.00001 0.00002 0.00006 0.00027 0.00028 0.00032 0.00001 0.00006 -0.00022 -0.00017 0.00020 0.00001 0.00010 0.00005 -0.00019 -0.00000 0.00013 0.00012 0.00011 0.00012 0.00011 0.00010 0.00013 0.00012 0.00011 0.00001 -0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00006 0.00007 0.00007 0.00009 0.00011 0.00011 0.00007 0.00009 0.00009 -0.00001 -0.00001 -0.00002 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00006 -0.00007 -0.00005 -0.00004 -0.00002 0.00006 0.00006 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 0.00005 0.00004 0.00005 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 3.32409 3.31712 2.65681 2.71308 2.69997 2.71453 2.56985 2.73997 2.55581 2.49786 2.49515 2.57605 2.90180 2.90369 2.91373 2.86806 2.07574 2.06693 2.06537 2.05993 2.05398 2.64757 2.64112 2.89524 2.06666 2.06924 2.06772 2.06796 2.06365 2.63113 2.62663 2.04376 2.62523 2.04272 2.62503 2.04439 2.03757 2.03930 1.84843 1.88348 2.11113 1.91080 2.25533 1.78873 1.79351 1.83841 1.88207 1.97227 1.88221 1.92262 1.96017 1.78369 1.91087 1.89787 2.02173 1.91870 1.92348 1.82447 1.88906 1.91866 1.95309 1.96534 1.91017 1.94674 1.92179 1.88071 1.87926 1.91989 1.91567 2.15386 2.07987 2.04821 1.95941 1.88678 1.89167 1.92424 1.93146 1.86729 1.94152 1.94883 1.93368 1.88108 1.87970 1.87603 2.13328 2.02764 2.12216 2.13320 2.06261 2.08731 2.07823 2.09821 2.10669 2.07083 2.10987 2.10246 1.92490 2.13907 2.21912 2.07857 2.09103 2.11357 2.00673 2.12368 2.15277 -0.66559 -2.67201 1.43411 0.60983 2.76233 -1.41842 0.43525 2.44157 -1.69685 -0.05339 -2.13762 2.06006 -3.04719 -0.01207 1.75919 -2.43869 -0.34972 -1.25272 0.83259 2.92155 0.01380 -3.11385 3.03749 -0.09016 0.00687 -3.12982 -0.00886 3.11799 0.00105 3.13765 -3.11578 1.05709 -1.02990 1.19013 -0.92018 -3.00718 -0.93149 -3.04180 1.15439 0.88300 -2.31364 2.93388 -0.26275 -1.25094 1.83561 -0.33343 1.70710 -2.41564 -2.40925 -0.36872 1.79172 1.67969 -2.56296 -0.40252 3.11564 0.98936 -1.02879 -1.16293 2.99398 0.97583 1.02888 -1.09740 -3.11555 -0.01737 3.10812 -3.10485 0.02064 -3.10465 0.02474 -0.01478 3.11460 -1.02795 1.07435 -3.11829 1.07682 -3.10406 -1.01352 3.13915 -1.04173 1.04881 3.11356 -0.01693 -0.01286 3.13984 0.00119 3.13592 -3.12803 0.00670 -3.13720 -0.00158 -0.00676 3.12886 -3.14033 0.00728 0.00810 -3.12747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000880 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.491601e-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 1.759 1.7554 1.4059 1.4357 1.4288 1.4365 1.3599 1.4499 1.3525 1.3218 1.3204 1.3632 1.5356 1.5366 1.5419 1.5177 1.0984 1.0938 1.0929 1.0901 1.0869 1.401 1.3976 1.5321 1.0936 1.095 1.0942 1.0943 1.092 1.3923 1.39 1.0815 1.3892 1.081 1.3891 1.0818 1.0782 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 105.9042 107.9138 120.9567 109.4811 129.2241 102.4865 102.7606 105.3328 107.8361 113.0019 107.8412 110.1591 112.3093 102.1982 109.4855 108.7391 115.8384 109.934 110.2049 104.5343 108.2335 109.9303 111.9053 112.6084 109.4422 111.5397 110.1105 107.7563 107.6733 110.0043 109.7577 123.4078 119.1683 117.3528 112.2663 108.1045 108.3851 110.2501 110.6644 106.9873 111.2417 111.6608 110.7919 107.7771 107.6984 107.4877 122.2275 116.175 121.5915 122.2241 118.1789 119.5934 119.0732 120.2187 120.705 118.6497 120.8864 120.4627 110.2887 122.5615 127.1443 119.0936 119.8065 121.099 114.9775 121.6774 123.3444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -38.1418 -153.0995 82.1637 34.9463 158.2777 -81.2645 24.9424 139.8966 -97.2175 -3.0594 -122.4782 118.0347 -174.5968 -0.6845 100.7938 -139.7275 -20.0412 -71.791 47.6877 167.374 0.7902 -178.4138 174.0484 -5.1556 0.3822 -179.3263 -0.5136 178.6448 0.0712 179.7742 -178.5279 60.56 -59.0153 68.1829 -52.7292 -172.3045 -53.3774 -174.2895 66.1352 50.5917 -132.5601 168.0988 -15.053 -71.675 105.1733 -19.1073 97.8056 -138.41 -138.0454 -21.1325 102.652 96.2351 -146.852 -23.0676 178.5135 56.687 -58.944 -66.6285 171.5449 55.914 58.9531 -62.8735 -178.5044 -0.991 178.0852 -177.8926 1.1836 -177.8863 1.4142 -0.8483 178.4522 -58.8993 61.5541 -178.6668 61.6956 -177.851 -58.0719 179.8572 -59.6893 60.0898 178.3927 -0.9705 -0.7365 179.9003 0.0687 179.6762 -179.2221 0.3853 -179.749 -0.0914 -0.389 179.2686 -179.9267 0.4182 0.4642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2029.7671959131 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 -0.0440513680 0.000000 5.380456 0.000000 3.049122 6.808237 0.000000 4.587885 6.693461 2.253960 0.000000 4.285673 6.545879 3.669015 2.929769 0.000000 4.219028 5.999884 4.538294 4.073442 1.359908 0.000000 6.183101 6.895670 5.639562 4.227788 2.193398 2.264318 0.000000 3.191824 6.091966 1.405935 1.428760 2.468839 3.374269 4.295893 0.000000 4.082425 7.028005 1.435710 2.356373 4.691653 5.637510 6.399288 2.268079 0.000000 5.066900 7.235304 2.318198 1.436490 4.323171 5.439890 5.640951 2.316772 1.541853 0.000000 3.461777 6.804620 2.378474 2.396599 1.449938 2.445445 3.605571 1.535566 3.576957 3.541455 0.000000 2.772304 4.556802 2.454783 2.432184 2.929356 3.290401 4.387158 1.536552 3.022152 3.194517 2.551528 0.000000 4.952498 8.369452 2.412138 3.632873 5.900607 6.899192 7.701219 3.589688 1.517715 2.592403 4.635578 4.473634 0.000000 6.215518 8.955028 3.784272 4.511242 7.120958 8.145893 8.729059 4.773982 2.532378 3.170050 5.970625 5.471774 1.532098 0.000000 1.759042 4.011136 3.047180 3.752137 3.708007 3.647037 5.238184 2.587374 3.766652 4.360202 3.270834 1.401039 5.034983 6.089383 0.000000 4.041674 4.012132 3.599662 2.733434 3.398624 3.681714 4.153543 2.531338 3.781337 3.494221 3.501239 1.397629 5.295964 6.024548 2.390748 0.000000 2.682090 2.717106 4.384333 4.859314 4.679434 4.321254 5.814028 3.866772 4.908926 5.433499 4.528769 2.438310 6.182879 7.072159 1.392346 2.773264 0.000000 4.540156 2.726723 4.791862 4.116078 4.432951 4.347808 4.843447 3.830754 4.924483 4.761584 4.698878 2.440719 6.403507 7.020548 2.783432 1.389957 2.419314 0.000000 5.533273 7.039189 4.508535 3.080771 1.352466 2.214784 1.320379 3.230090 5.261429 4.495657 2.532109 3.694375 6.487100 7.542215 4.711354 3.708845 5.555650 4.721947 0.000000 3.985346 1.755359 5.090729 4.988490 4.971409 4.623179 5.628863 4.336701 5.382842 5.584055 5.104575 2.801472 6.773186 7.478678 2.397578 2.390202 1.389217 1.389110 5.546704 0.000000 5.441428 6.235427 5.581392 4.647869 2.091364 1.321804 1.363180 4.286739 6.526842 6.068377 3.482243 4.114027 7.852901 8.995656 4.621189 4.080317 5.076270 4.579333 2.096851 5.047401 0.000000 3.905184 6.272411 2.069083 2.914759 5.130475 5.893470 6.743150 2.684906 1.098439 2.176862 4.143047 2.846541 2.159073 2.775601 3.389568 3.474630 4.316910 4.390778 5.734822 4.733152 6.763535 0.000000 5.876078 8.313540 2.909140 2.059870 4.787196 6.028479 6.046997 3.060157 2.198177 1.093774 3.978898 4.176088 2.670036 3.122541 5.340086 4.496811 6.476353 5.794608 4.826604 6.653661 6.616554 3.042004 0.000000 5.637116 6.969615 3.199540 2.080481 4.951564 5.975254 5.978728 3.045137 2.206244 1.092950 4.376756 3.492482 3.220302 3.356027 4.670417 3.402300 5.528534 4.499853 4.970888 5.442411 6.463400 2.372020 1.785133 0.000000 4.278267 7.851898 2.603902 2.554827 2.092236 3.255961 4.022915 2.136015 3.694042 3.534408 1.090071 3.469753 4.491380 5.830463 4.264855 4.354626 5.568027 5.636626 2.807826 6.133571 4.146628 4.490480 3.663794 4.496185 0.000000 2.786606 6.780652 2.625507 3.338511 2.060329 2.513649 4.225161 2.163626 4.011089 4.329755 1.086918 2.844745 4.947433 6.381397 3.076734 4.004083 4.322474 5.031651 3.352287 5.145998 3.766574 4.475480 4.812215 5.178459 1.780642 0.000000 4.557662 8.394335 2.612687 4.351026 6.261952 7.124393 8.209884 3.964710 2.128631 3.501224 4.910773 4.704896 1.093631 2.168693 4.964850 5.696391 6.081903 6.703238 7.030048 6.853249 8.193268 2.483930 3.701442 4.128986 4.852502 4.985271 0.000000 5.393195 9.116335 2.635428 3.686650 5.796465 6.901353 7.602327 3.753468 2.133260 2.795672 4.505347 4.924257 1.094994 2.174946 5.585394 5.785394 6.839440 7.008268 6.323106 7.452065 7.839365 3.051649 2.494145 3.618785 4.109080 4.865115 1.759196 0.000000 6.147587 8.419002 4.105771 4.859895 7.459893 8.371286 9.025021 5.026904 2.793038 3.547553 6.367314 5.422457 2.181585 1.094191 5.911848 5.879461 6.722753 6.699886 7.918532 7.071161 9.213918 2.586762 3.778177 3.487176 6.401008 6.726663 2.534367 3.088449 0.000000 6.813283 9.173519 4.141004 4.302772 7.099527 8.209918 8.504333 4.888548 2.819911 2.880868 6.082840 5.644967 2.186905 1.094317 6.471255 6.000063 7.446444 7.040425 7.324456 7.687048 8.929731 3.163193 2.624544 2.896763 5.875494 6.659433 3.087041 2.534958 1.768035 0.000000 6.932146 9.946495 4.580611 5.471639 7.992256 9.034495 9.666125 5.687160 3.479405 4.159416 6.770408 6.459337 2.174328 1.092042 6.998114 7.085961 8.001243 8.083611 8.443047 8.485256 9.928525 3.770041 3.945855 4.404421 6.531024 7.114293 2.503821 2.523334 1.765312 1.763039 0.000000 4.902447 4.867961 3.830206 2.308081 3.402524 3.950024 3.851713 2.685604 3.831139 3.106365 3.622853 2.133219 5.319096 5.933661 3.367823 1.081512 3.854677 2.141585 3.337852 3.372170 4.137966 3.706613 3.991942 2.896595 4.282750 4.367124 5.907098 5.698364 5.891807 5.716694 7.007131 0.000000 2.787951 2.859330 5.080904 5.835683 5.480373 4.976457 6.659554 4.735578 5.665003 6.359473 5.276382 3.414220 6.810041 7.718120 2.149909 3.854194 1.080959 3.399709 6.452750 2.152202 5.780550 5.038236 7.387572 6.492655 6.308976 4.881096 6.552797 7.491985 7.318422 8.199832 8.579737 4.935563 0.000000 5.621535 2.871537 5.699910 4.717301 5.106108 5.018593 5.099939 4.686547 5.692498 5.322496 5.536863 3.419722 7.166355 7.637730 3.865225 2.155503 3.398922 1.081845 5.143723 2.150300 4.990823 5.153500 6.307340 4.887397 6.419329 5.968684 7.555548 7.767749 7.284488 7.540418 8.719364 2.479440 4.292920 0.000000 6.079862 7.687309 4.494176 2.755256 2.135761 3.239321 2.150654 3.336062 5.040278 4.042442 2.859161 4.072916 6.163274 7.105884 5.261594 4.034747 6.194513 5.177620 1.078239 6.144814 3.155235 5.629893 4.177182 4.509545 2.804406 3.847985 6.838658 5.906016 7.569278 6.762756 7.978142 3.425543 7.147919 5.532126 0.000000 5.996937 6.206335 6.517947 5.658600 3.131824 2.099968 2.154075 5.239439 7.473220 7.061889 4.467832 4.865416 8.825494 9.964230 5.174975 4.735032 5.387991 4.957454 3.137896 5.277426 1.079151 7.624248 7.655871 7.397192 5.173120 4.608920 9.117432 8.857340 10.124597 9.921068 10.910709 4.884330 5.974243 5.271345 4.168062 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2962977 0.2165061 0.1633049 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= 2.46D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.74D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91667983195 -1777.91667983 1 1.772269287223e+03 -8.244651247573e+03 2.664742135973e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.12% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.11D+02 5.12D+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= 5.28D+01 1.07D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 4.97D-01 5.58D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 3.18D-03 5.63D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 8.99D-06 3.99D-04. 102 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.70D-08 9.50D-06. 50 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.61D-11 4.05D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.49D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 695 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.345 12.238 189.479 9.346 -9.926 192.686 339.611 32.849 270.023 20.751 -30.095 333.886 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT84965.900S Tue Aug 31 23:06:46 2021 1.82980351e+00 -8.11655177e-01 -5.39377737e-01 2.43344559e+02 1.22382401e+01 1.89478917e+02 9.34563542e+00 -9.92647251e+00 1.92686069e+02 -3.0720 -0.0003 0.0016 0.0017 1.8353 4.4511 25.3254 32.4782 38.4105 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 25.3251 32.4777 38.4093 47.5489 49.9600 65.9278 90.5354 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0.149991e+24 23.176064 53.364859 0.760871e+08 7.881311 18.147390 0.100000e+01 0.000000 0.000000 0.232479e+09 8.366383 19.264310 0.847948e+07 6.928369 15.953160 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9166798 2.775E-9 6.319E-6 0.2783221 0.2974104 -1777.6192695 -1777.6183253 -1777.688744 6.9402797,-4.13597,-2.8043097,0.6121889,-2.9349562,-4.8676667 C01 [X(C14H15Cl2N3O2)] -1.7079077 -1.1622991 0.1732211 -0.1417715 0.0796178 -0.2120134 0.0808039 -0.1109176 0.1126252 -0.2471044 0.1311232 -0.6216594 -0.7570089 0.3531217 -0.0260432 0.3454752 -0.2305895 0.0136987 -0.0109035 0.0066626 -0.0824435 -1.1033141 -0.3405198 -0.0236111 -0.5436085 -0.8405398 -0.0778677 0.0057268 0.0625395 -0.4870873 -0.9935116 -0.2665808 0.2605591 -0.3894983 -0.6956504 0.0662682 0.2372174 0.0233619 -0.5989278 -0.3615343 -0.2548365 -0.2866549 -0.1341963 -0.2710496 -0.1004301 -0.2369391 -0.1762527 -0.2470143 -0.0598398 0.1747986 0.1821201 0.0158262 -0.2450992 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0.000008322 -0.000002226 -0.000012102 -0.000002066 -0.000006070 0.000004122 -0.000019277 0.000004067 -0.000019812 0.000005199 0.000004453 -0.000022422 0.000008043 -0.000005436 0.000010202 -0.000004800 0.000001226 -0.000007926 -0.000012872 0.000000868 0.000011168 0.000016407 -0.000003980 0.000003324 0.000002704 0.000014922 -0.000009395 0.000002655 -0.000003321 0.000003585 0.000001262 -0.000001508 -0.000003345 0.000002776 0.000001979 0.000000437 -0.000001443 -0.000002730 0.000001831 -0.000003195 -0.000008170 0.000005144 0.000007535 -0.000002992 0.000001025 -0.000003718 -0.000000676 0.000009282 0.000008160 0.000003851 -0.000001500 -0.000002754 -0.000001593 0.000028935 -0.000006651 -0.000000013 0.000001642 0.000002847 0.000000598 -0.000001118 -0.000003094 0.000002618 -0.000001686 -0.000004024 0.000000272 -0.000000073 0.000003450 0.000000890 -0.000003784 0.000001697 0.000000745 0.000000646 0.000001233 0.000000107 -0.000000608 0.000002055 0.000000913 0.000001523 -0.000000153 0.000001746 0.000001449 -0.000000239 0.000001508 0.000001047 0.000000165 0.000000102 -0.000001199 -0.000002129 -0.000000011 -0.000000218 -0.000003170 0.000001668 0.000000114 -0.000001421 -0.000000193 -0.000000903 -0.000002520 -0.000000803 -0.000000423 -0.000000012 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF4/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etaconazole_RS CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.7671959131 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 -0.0440513680 0.000000 5.380456 0.000000 3.049122 6.808237 0.000000 4.587885 6.693461 2.253960 0.000000 4.285673 6.545879 3.669015 2.929769 0.000000 4.219028 5.999884 4.538294 4.073442 1.359908 0.000000 6.183101 6.895670 5.639562 4.227788 2.193398 2.264318 0.000000 3.191824 6.091966 1.405935 1.428760 2.468839 3.374269 4.295893 0.000000 4.082425 7.028005 1.435710 2.356373 4.691653 5.637510 6.399288 2.268079 0.000000 5.066900 7.235304 2.318198 1.436490 4.323171 5.439890 5.640951 2.316772 1.541853 0.000000 3.461777 6.804620 2.378474 2.396599 1.449938 2.445445 3.605571 1.535566 3.576957 3.541455 0.000000 2.772304 4.556802 2.454783 2.432184 2.929356 3.290401 4.387158 1.536552 3.022152 3.194517 2.551528 0.000000 4.952498 8.369452 2.412138 3.632873 5.900607 6.899192 7.701219 3.589688 1.517715 2.592403 4.635578 4.473634 0.000000 6.215518 8.955028 3.784272 4.511242 7.120958 8.145893 8.729059 4.773982 2.532378 3.170050 5.970625 5.471774 1.532098 0.000000 1.759042 4.011136 3.047180 3.752137 3.708007 3.647037 5.238184 2.587374 3.766652 4.360202 3.270834 1.401039 5.034983 6.089383 0.000000 4.041674 4.012132 3.599662 2.733434 3.398624 3.681714 4.153543 2.531338 3.781337 3.494221 3.501239 1.397629 5.295964 6.024548 2.390748 0.000000 2.682090 2.717106 4.384333 4.859314 4.679434 4.321254 5.814028 3.866772 4.908926 5.433499 4.528769 2.438310 6.182879 7.072159 1.392346 2.773264 0.000000 4.540156 2.726723 4.791862 4.116078 4.432951 4.347808 4.843447 3.830754 4.924483 4.761584 4.698878 2.440719 6.403507 7.020548 2.783432 1.389957 2.419314 0.000000 5.533273 7.039189 4.508535 3.080771 1.352466 2.214784 1.320379 3.230090 5.261429 4.495657 2.532109 3.694375 6.487100 7.542215 4.711354 3.708845 5.555650 4.721947 0.000000 3.985346 1.755359 5.090729 4.988490 4.971409 4.623179 5.628863 4.336701 5.382842 5.584055 5.104575 2.801472 6.773186 7.478678 2.397578 2.390202 1.389217 1.389110 5.546704 0.000000 5.441428 6.235427 5.581392 4.647869 2.091364 1.321804 1.363180 4.286739 6.526842 6.068377 3.482243 4.114027 7.852901 8.995656 4.621189 4.080317 5.076270 4.579333 2.096851 5.047401 0.000000 3.905184 6.272411 2.069083 2.914759 5.130475 5.893470 6.743150 2.684906 1.098439 2.176862 4.143047 2.846541 2.159073 2.775601 3.389568 3.474630 4.316910 4.390778 5.734822 4.733152 6.763535 0.000000 5.876078 8.313540 2.909140 2.059870 4.787196 6.028479 6.046997 3.060157 2.198177 1.093774 3.978898 4.176088 2.670036 3.122541 5.340086 4.496811 6.476353 5.794608 4.826604 6.653661 6.616554 3.042004 0.000000 5.637116 6.969615 3.199540 2.080481 4.951564 5.975254 5.978728 3.045137 2.206244 1.092950 4.376756 3.492482 3.220302 3.356027 4.670417 3.402300 5.528534 4.499853 4.970888 5.442411 6.463400 2.372020 1.785133 0.000000 4.278267 7.851898 2.603902 2.554827 2.092236 3.255961 4.022915 2.136015 3.694042 3.534408 1.090071 3.469753 4.491380 5.830463 4.264855 4.354626 5.568027 5.636626 2.807826 6.133571 4.146628 4.490480 3.663794 4.496185 0.000000 2.786606 6.780652 2.625507 3.338511 2.060329 2.513649 4.225161 2.163626 4.011089 4.329755 1.086918 2.844745 4.947433 6.381397 3.076734 4.004083 4.322474 5.031651 3.352287 5.145998 3.766574 4.475480 4.812215 5.178459 1.780642 0.000000 4.557662 8.394335 2.612687 4.351026 6.261952 7.124393 8.209884 3.964710 2.128631 3.501224 4.910773 4.704896 1.093631 2.168693 4.964850 5.696391 6.081903 6.703238 7.030048 6.853249 8.193268 2.483930 3.701442 4.128986 4.852502 4.985271 0.000000 5.393195 9.116335 2.635428 3.686650 5.796465 6.901353 7.602327 3.753468 2.133260 2.795672 4.505347 4.924257 1.094994 2.174946 5.585394 5.785394 6.839440 7.008268 6.323106 7.452065 7.839365 3.051649 2.494145 3.618785 4.109080 4.865115 1.759196 0.000000 6.147587 8.419002 4.105771 4.859895 7.459893 8.371286 9.025021 5.026904 2.793038 3.547553 6.367314 5.422457 2.181585 1.094191 5.911848 5.879461 6.722753 6.699886 7.918532 7.071161 9.213918 2.586762 3.778177 3.487176 6.401008 6.726663 2.534367 3.088449 0.000000 6.813283 9.173519 4.141004 4.302772 7.099527 8.209918 8.504333 4.888548 2.819911 2.880868 6.082840 5.644967 2.186905 1.094317 6.471255 6.000063 7.446444 7.040425 7.324456 7.687048 8.929731 3.163193 2.624544 2.896763 5.875494 6.659433 3.087041 2.534958 1.768035 0.000000 6.932146 9.946495 4.580611 5.471639 7.992256 9.034495 9.666125 5.687160 3.479405 4.159416 6.770408 6.459337 2.174328 1.092042 6.998114 7.085961 8.001243 8.083611 8.443047 8.485256 9.928525 3.770041 3.945855 4.404421 6.531024 7.114293 2.503821 2.523334 1.765312 1.763039 0.000000 4.902447 4.867961 3.830206 2.308081 3.402524 3.950024 3.851713 2.685604 3.831139 3.106365 3.622853 2.133219 5.319096 5.933661 3.367823 1.081512 3.854677 2.141585 3.337852 3.372170 4.137966 3.706613 3.991942 2.896595 4.282750 4.367124 5.907098 5.698364 5.891807 5.716694 7.007131 0.000000 2.787951 2.859330 5.080904 5.835683 5.480373 4.976457 6.659554 4.735578 5.665003 6.359473 5.276382 3.414220 6.810041 7.718120 2.149909 3.854194 1.080959 3.399709 6.452750 2.152202 5.780550 5.038236 7.387572 6.492655 6.308976 4.881096 6.552797 7.491985 7.318422 8.199832 8.579737 4.935563 0.000000 5.621535 2.871537 5.699910 4.717301 5.106108 5.018593 5.099939 4.686547 5.692498 5.322496 5.536863 3.419722 7.166355 7.637730 3.865225 2.155503 3.398922 1.081845 5.143723 2.150300 4.990823 5.153500 6.307340 4.887397 6.419329 5.968684 7.555548 7.767749 7.284488 7.540418 8.719364 2.479440 4.292920 0.000000 6.079862 7.687309 4.494176 2.755256 2.135761 3.239321 2.150654 3.336062 5.040278 4.042442 2.859161 4.072916 6.163274 7.105884 5.261594 4.034747 6.194513 5.177620 1.078239 6.144814 3.155235 5.629893 4.177182 4.509545 2.804406 3.847985 6.838658 5.906016 7.569278 6.762756 7.978142 3.425543 7.147919 5.532126 0.000000 5.996937 6.206335 6.517947 5.658600 3.131824 2.099968 2.154075 5.239439 7.473220 7.061889 4.467832 4.865416 8.825494 9.964230 5.174975 4.735032 5.387991 4.957454 3.137896 5.277426 1.079151 7.624248 7.655871 7.397192 5.173120 4.608920 9.117432 8.857340 10.124597 9.921068 10.910709 4.884330 5.974243 5.271345 4.168062 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2962977 0.2165061 0.1633049 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= 2.46D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.74D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91667983196 -1777.91667983 1 1.772269287292e+03 -8.244651246900e+03 2.664742135231e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT636.200S Tue Aug 31 23:07:15 2021 GINC-CIBELES2-303 PAULAPLA 31-Aug-2021 0 Wavefunction etaconazole_RS CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9166798 RMSD=4.858e-09 Dipole=-1.7079067,-1.1622991,0.1732241 Quadrupole=6.94028,-4.1359702,-2.8043098,0.6121884,-2.9349509,-4.8676577 PG=C01 [X(C14H15Cl2N3O2)] 0 0.1207445848 -0.1871267301 -2.7819023786 0 4.183479712 -2.2802496579 0.0575208541 0 -2.2217005264 -0.1501052541 -0.8303069752 0 -1.8359868673 0.3548062379 1.332243346 0 -0.1629351863 2.5974977076 0.4634614817 0 1.0814518857 2.8549124716 -0.0208820296 0 0.9430401162 3.430213044 2.1647548139 0 -1.2697595354 0.4350830755 0.0229316257 0 -2.7685104882 -1.2623824605 -0.1056690768 0 -2.7675397183 -0.7386111683 1.3444942646 0 -1.154343051 1.9203277223 -0.3494788681 0 0.0886975373 -0.2821384343 -0.0114119896 0 -4.1274378626 -1.6210025593 -0.6785273522 0 -4.7547468791 -2.8276993569 0.0269442388 0 0.7721628043 -0.5834895346 -1.1967270376 0 0.7207402496 -0.6020272131 1.1933956266 0 2.0204844146 -1.2000220586 -1.1823280892 0 1.969287461 -1.2113368543 1.2364178672 0 -0.2176965104 2.9393561135 1.7708630413 0 2.6067423175 -1.5089997767 0.0386385917 0 1.7007890074 3.3556360441 1.0340411745 0 -2.0816005751 -2.1147208675 -0.1964589765 0 -3.7468814618 -0.3505582824 1.638850238 0 -2.4446546943 -1.4950903381 2.0642331197 0 -2.1338895155 2.375450782 -0.2024855059 0 -0.8548895331 2.0207054796 -1.3894995411 0 -4.0026105833 -1.8287650408 -1.7449610669 0 -4.7786561567 -0.744445107 -0.5974531392 0 -4.11249718 -3.710180588 -0.0504951273 0 -4.9250352592 -2.6306342127 1.0898159191 0 -5.7194373087 -3.0790243881 -0.4188843762 0 0.2163399705 -0.3520218695 2.1168378458 0 2.5274471249 -1.4238803922 -2.1104171817 0 2.4410734569 -1.4447218251 2.1815832433 0 -1.102614148 2.7992041118 2.3707608751 0 2.7285344272 3.681236859 0.98618035 Gaussian 16 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF4/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum etaconazole_RS CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.7671959131 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 -0.0440513680 0.000000 5.380456 0.000000 3.049122 6.808237 0.000000 4.587885 6.693461 2.253960 0.000000 4.285673 6.545879 3.669015 2.929769 0.000000 4.219028 5.999884 4.538294 4.073442 1.359908 0.000000 6.183101 6.895670 5.639562 4.227788 2.193398 2.264318 0.000000 3.191824 6.091966 1.405935 1.428760 2.468839 3.374269 4.295893 0.000000 4.082425 7.028005 1.435710 2.356373 4.691653 5.637510 6.399288 2.268079 0.000000 5.066900 7.235304 2.318198 1.436490 4.323171 5.439890 5.640951 2.316772 1.541853 0.000000 3.461777 6.804620 2.378474 2.396599 1.449938 2.445445 3.605571 1.535566 3.576957 3.541455 0.000000 2.772304 4.556802 2.454783 2.432184 2.929356 3.290401 4.387158 1.536552 3.022152 3.194517 2.551528 0.000000 4.952498 8.369452 2.412138 3.632873 5.900607 6.899192 7.701219 3.589688 1.517715 2.592403 4.635578 4.473634 0.000000 6.215518 8.955028 3.784272 4.511242 7.120958 8.145893 8.729059 4.773982 2.532378 3.170050 5.970625 5.471774 1.532098 0.000000 1.759042 4.011136 3.047180 3.752137 3.708007 3.647037 5.238184 2.587374 3.766652 4.360202 3.270834 1.401039 5.034983 6.089383 0.000000 4.041674 4.012132 3.599662 2.733434 3.398624 3.681714 4.153543 2.531338 3.781337 3.494221 3.501239 1.397629 5.295964 6.024548 2.390748 0.000000 2.682090 2.717106 4.384333 4.859314 4.679434 4.321254 5.814028 3.866772 4.908926 5.433499 4.528769 2.438310 6.182879 7.072159 1.392346 2.773264 0.000000 4.540156 2.726723 4.791862 4.116078 4.432951 4.347808 4.843447 3.830754 4.924483 4.761584 4.698878 2.440719 6.403507 7.020548 2.783432 1.389957 2.419314 0.000000 5.533273 7.039189 4.508535 3.080771 1.352466 2.214784 1.320379 3.230090 5.261429 4.495657 2.532109 3.694375 6.487100 7.542215 4.711354 3.708845 5.555650 4.721947 0.000000 3.985346 1.755359 5.090729 4.988490 4.971409 4.623179 5.628863 4.336701 5.382842 5.584055 5.104575 2.801472 6.773186 7.478678 2.397578 2.390202 1.389217 1.389110 5.546704 0.000000 5.441428 6.235427 5.581392 4.647869 2.091364 1.321804 1.363180 4.286739 6.526842 6.068377 3.482243 4.114027 7.852901 8.995656 4.621189 4.080317 5.076270 4.579333 2.096851 5.047401 0.000000 3.905184 6.272411 2.069083 2.914759 5.130475 5.893470 6.743150 2.684906 1.098439 2.176862 4.143047 2.846541 2.159073 2.775601 3.389568 3.474630 4.316910 4.390778 5.734822 4.733152 6.763535 0.000000 5.876078 8.313540 2.909140 2.059870 4.787196 6.028479 6.046997 3.060157 2.198177 1.093774 3.978898 4.176088 2.670036 3.122541 5.340086 4.496811 6.476353 5.794608 4.826604 6.653661 6.616554 3.042004 0.000000 5.637116 6.969615 3.199540 2.080481 4.951564 5.975254 5.978728 3.045137 2.206244 1.092950 4.376756 3.492482 3.220302 3.356027 4.670417 3.402300 5.528534 4.499853 4.970888 5.442411 6.463400 2.372020 1.785133 0.000000 4.278267 7.851898 2.603902 2.554827 2.092236 3.255961 4.022915 2.136015 3.694042 3.534408 1.090071 3.469753 4.491380 5.830463 4.264855 4.354626 5.568027 5.636626 2.807826 6.133571 4.146628 4.490480 3.663794 4.496185 0.000000 2.786606 6.780652 2.625507 3.338511 2.060329 2.513649 4.225161 2.163626 4.011089 4.329755 1.086918 2.844745 4.947433 6.381397 3.076734 4.004083 4.322474 5.031651 3.352287 5.145998 3.766574 4.475480 4.812215 5.178459 1.780642 0.000000 4.557662 8.394335 2.612687 4.351026 6.261952 7.124393 8.209884 3.964710 2.128631 3.501224 4.910773 4.704896 1.093631 2.168693 4.964850 5.696391 6.081903 6.703238 7.030048 6.853249 8.193268 2.483930 3.701442 4.128986 4.852502 4.985271 0.000000 5.393195 9.116335 2.635428 3.686650 5.796465 6.901353 7.602327 3.753468 2.133260 2.795672 4.505347 4.924257 1.094994 2.174946 5.585394 5.785394 6.839440 7.008268 6.323106 7.452065 7.839365 3.051649 2.494145 3.618785 4.109080 4.865115 1.759196 0.000000 6.147587 8.419002 4.105771 4.859895 7.459893 8.371286 9.025021 5.026904 2.793038 3.547553 6.367314 5.422457 2.181585 1.094191 5.911848 5.879461 6.722753 6.699886 7.918532 7.071161 9.213918 2.586762 3.778177 3.487176 6.401008 6.726663 2.534367 3.088449 0.000000 6.813283 9.173519 4.141004 4.302772 7.099527 8.209918 8.504333 4.888548 2.819911 2.880868 6.082840 5.644967 2.186905 1.094317 6.471255 6.000063 7.446444 7.040425 7.324456 7.687048 8.929731 3.163193 2.624544 2.896763 5.875494 6.659433 3.087041 2.534958 1.768035 0.000000 6.932146 9.946495 4.580611 5.471639 7.992256 9.034495 9.666125 5.687160 3.479405 4.159416 6.770408 6.459337 2.174328 1.092042 6.998114 7.085961 8.001243 8.083611 8.443047 8.485256 9.928525 3.770041 3.945855 4.404421 6.531024 7.114293 2.503821 2.523334 1.765312 1.763039 0.000000 4.902447 4.867961 3.830206 2.308081 3.402524 3.950024 3.851713 2.685604 3.831139 3.106365 3.622853 2.133219 5.319096 5.933661 3.367823 1.081512 3.854677 2.141585 3.337852 3.372170 4.137966 3.706613 3.991942 2.896595 4.282750 4.367124 5.907098 5.698364 5.891807 5.716694 7.007131 0.000000 2.787951 2.859330 5.080904 5.835683 5.480373 4.976457 6.659554 4.735578 5.665003 6.359473 5.276382 3.414220 6.810041 7.718120 2.149909 3.854194 1.080959 3.399709 6.452750 2.152202 5.780550 5.038236 7.387572 6.492655 6.308976 4.881096 6.552797 7.491985 7.318422 8.199832 8.579737 4.935563 0.000000 5.621535 2.871537 5.699910 4.717301 5.106108 5.018593 5.099939 4.686547 5.692498 5.322496 5.536863 3.419722 7.166355 7.637730 3.865225 2.155503 3.398922 1.081845 5.143723 2.150300 4.990823 5.153500 6.307340 4.887397 6.419329 5.968684 7.555548 7.767749 7.284488 7.540418 8.719364 2.479440 4.292920 0.000000 6.079862 7.687309 4.494176 2.755256 2.135761 3.239321 2.150654 3.336062 5.040278 4.042442 2.859161 4.072916 6.163274 7.105884 5.261594 4.034747 6.194513 5.177620 1.078239 6.144814 3.155235 5.629893 4.177182 4.509545 2.804406 3.847985 6.838658 5.906016 7.569278 6.762756 7.978142 3.425543 7.147919 5.532126 0.000000 5.996937 6.206335 6.517947 5.658600 3.131824 2.099968 2.154075 5.239439 7.473220 7.061889 4.467832 4.865416 8.825494 9.964230 5.174975 4.735032 5.387991 4.957454 3.137896 5.277426 1.079151 7.624248 7.655871 7.397192 5.173120 4.608920 9.117432 8.857340 10.124597 9.921068 10.910709 4.884330 5.974243 5.271345 4.168062 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2962977 0.2165061 0.1633049 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= 2.46D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.74D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91667983196 -1777.91667983 1 1.772269287292e+03 -8.244651246900e+03 2.664742135231e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9772 249.11 0.0028 0.000 83 86 -0.40987 83 87 -0.10310 85 86 -0.16506 85 87 0.52664 -1777.73377193 2 Singlet-A 5.4124 229.08 0.0383 0.000 83 86 -0.14368 83 87 0.15236 84 86 0.42366 85 86 0.50525 85 87 0.11937 3 Singlet-A 5.5384 223.86 0.0114 0.000 83 87 0.11774 84 86 -0.33281 84 87 0.54161 85 86 0.18230 85 87 0.19909 4 Singlet-A 5.5739 222.44 0.0440 0.000 83 87 -0.27073 84 86 0.42043 84 87 0.40041 85 86 -0.28232 5 Singlet-A 5.8228 212.93 0.0012 0.000 85 88 -0.38090 85 89 0.51788 85 90 0.22456 6 Singlet-A 5.8661 211.36 0.0005 0.000 81 86 0.14124 82 86 0.67479 7 Singlet-A 5.9279 209.15 0.0127 0.000 80 86 0.11430 81 86 0.32963 82 87 0.56319 82 88 -0.10441 83 86 0.12275 8 Singlet-A 5.9383 208.79 0.0033 0.000 79 86 -0.13621 80 86 0.15793 81 86 0.52102 82 86 -0.17824 82 87 -0.37100 9 Singlet-A 6.0097 206.31 0.0257 0.000 79 87 -0.13355 80 87 0.12012 81 87 0.51218 82 88 0.29367 82 90 0.12685 83 87 0.20527 85 88 0.12716 10 Singlet-A 6.0228 205.86 0.0122 0.000 81 87 -0.30017 82 87 0.14755 82 88 0.44279 82 89 0.12681 82 90 0.18801 82 92 0.10066 83 87 -0.13876 85 88 0.20289 85 89 0.12259 85 90 0.10385 PT38335.300S Tue Aug 31 23:33:54 2021 GINC-CIBELES2-303 PAULAPLA 31-Aug-2021 0 Electronic spectrum etaconazole_RS CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9166798 RMSD=5.462e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 0.1207445848 -0.1871267301 -2.7819023786 0 4.183479712 -2.2802496579 0.0575208541 0 -2.2217005264 -0.1501052541 -0.8303069752 0 -1.8359868673 0.3548062379 1.332243346 0 -0.1629351863 2.5974977076 0.4634614817 0 1.0814518857 2.8549124716 -0.0208820296 0 0.9430401162 3.430213044 2.1647548139 0 -1.2697595354 0.4350830755 0.0229316257 0 -2.7685104882 -1.2623824605 -0.1056690768 0 -2.7675397183 -0.7386111683 1.3444942646 0 -1.154343051 1.9203277223 -0.3494788681 0 0.0886975373 -0.2821384343 -0.0114119896 0 -4.1274378626 -1.6210025593 -0.6785273522 0 -4.7547468791 -2.8276993569 0.0269442388 0 0.7721628043 -0.5834895346 -1.1967270376 0 0.7207402496 -0.6020272131 1.1933956266 0 2.0204844146 -1.2000220586 -1.1823280892 0 1.969287461 -1.2113368543 1.2364178672 0 -0.2176965104 2.9393561135 1.7708630413 0 2.6067423175 -1.5089997767 0.0386385917 0 1.7007890074 3.3556360441 1.0340411745 0 -2.0816005751 -2.1147208675 -0.1964589765 0 -3.7468814618 -0.3505582824 1.638850238 0 -2.4446546943 -1.4950903381 2.0642331197 0 -2.1338895155 2.375450782 -0.2024855059 0 -0.8548895331 2.0207054796 -1.3894995411 0 -4.0026105833 -1.8287650408 -1.7449610669 0 -4.7786561567 -0.744445107 -0.5974531392 0 -4.11249718 -3.710180588 -0.0504951273 0 -4.9250352592 -2.6306342127 1.0898159191 0 -5.7194373087 -3.0790243881 -0.4188843762 0 0.2163399705 -0.3520218695 2.1168378458 0 2.5274471249 -1.4238803922 -2.1104171817 0 2.4410734569 -1.4447218251 2.1815832433 0 -1.102614148 2.7992041118 2.3707608751 0 2.7285344272 3.681236859 0.98618035 Gaussian 16 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF4/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etaconazole_RS CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1096 A 970 A 970 1417 1096 85 85 2029.7671959131 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 -0.0440513680 0.000000 5.380456 0.000000 3.049122 6.808237 0.000000 4.587885 6.693461 2.253960 0.000000 4.285673 6.545879 3.669015 2.929769 0.000000 4.219028 5.999884 4.538294 4.073442 1.359908 0.000000 6.183101 6.895670 5.639562 4.227788 2.193398 2.264318 0.000000 3.191824 6.091966 1.405935 1.428760 2.468839 3.374269 4.295893 0.000000 4.082425 7.028005 1.435710 2.356373 4.691653 5.637510 6.399288 2.268079 0.000000 5.066900 7.235304 2.318198 1.436490 4.323171 5.439890 5.640951 2.316772 1.541853 0.000000 3.461777 6.804620 2.378474 2.396599 1.449938 2.445445 3.605571 1.535566 3.576957 3.541455 0.000000 2.772304 4.556802 2.454783 2.432184 2.929356 3.290401 4.387158 1.536552 3.022152 3.194517 2.551528 0.000000 4.952498 8.369452 2.412138 3.632873 5.900607 6.899192 7.701219 3.589688 1.517715 2.592403 4.635578 4.473634 0.000000 6.215518 8.955028 3.784272 4.511242 7.120958 8.145893 8.729059 4.773982 2.532378 3.170050 5.970625 5.471774 1.532098 0.000000 1.759042 4.011136 3.047180 3.752137 3.708007 3.647037 5.238184 2.587374 3.766652 4.360202 3.270834 1.401039 5.034983 6.089383 0.000000 4.041674 4.012132 3.599662 2.733434 3.398624 3.681714 4.153543 2.531338 3.781337 3.494221 3.501239 1.397629 5.295964 6.024548 2.390748 0.000000 2.682090 2.717106 4.384333 4.859314 4.679434 4.321254 5.814028 3.866772 4.908926 5.433499 4.528769 2.438310 6.182879 7.072159 1.392346 2.773264 0.000000 4.540156 2.726723 4.791862 4.116078 4.432951 4.347808 4.843447 3.830754 4.924483 4.761584 4.698878 2.440719 6.403507 7.020548 2.783432 1.389957 2.419314 0.000000 5.533273 7.039189 4.508535 3.080771 1.352466 2.214784 1.320379 3.230090 5.261429 4.495657 2.532109 3.694375 6.487100 7.542215 4.711354 3.708845 5.555650 4.721947 0.000000 3.985346 1.755359 5.090729 4.988490 4.971409 4.623179 5.628863 4.336701 5.382842 5.584055 5.104575 2.801472 6.773186 7.478678 2.397578 2.390202 1.389217 1.389110 5.546704 0.000000 5.441428 6.235427 5.581392 4.647869 2.091364 1.321804 1.363180 4.286739 6.526842 6.068377 3.482243 4.114027 7.852901 8.995656 4.621189 4.080317 5.076270 4.579333 2.096851 5.047401 0.000000 3.905184 6.272411 2.069083 2.914759 5.130475 5.893470 6.743150 2.684906 1.098439 2.176862 4.143047 2.846541 2.159073 2.775601 3.389568 3.474630 4.316910 4.390778 5.734822 4.733152 6.763535 0.000000 5.876078 8.313540 2.909140 2.059870 4.787196 6.028479 6.046997 3.060157 2.198177 1.093774 3.978898 4.176088 2.670036 3.122541 5.340086 4.496811 6.476353 5.794608 4.826604 6.653661 6.616554 3.042004 0.000000 5.637116 6.969615 3.199540 2.080481 4.951564 5.975254 5.978728 3.045137 2.206244 1.092950 4.376756 3.492482 3.220302 3.356027 4.670417 3.402300 5.528534 4.499853 4.970888 5.442411 6.463400 2.372020 1.785133 0.000000 4.278267 7.851898 2.603902 2.554827 2.092236 3.255961 4.022915 2.136015 3.694042 3.534408 1.090071 3.469753 4.491380 5.830463 4.264855 4.354626 5.568027 5.636626 2.807826 6.133571 4.146628 4.490480 3.663794 4.496185 0.000000 2.786606 6.780652 2.625507 3.338511 2.060329 2.513649 4.225161 2.163626 4.011089 4.329755 1.086918 2.844745 4.947433 6.381397 3.076734 4.004083 4.322474 5.031651 3.352287 5.145998 3.766574 4.475480 4.812215 5.178459 1.780642 0.000000 4.557662 8.394335 2.612687 4.351026 6.261952 7.124393 8.209884 3.964710 2.128631 3.501224 4.910773 4.704896 1.093631 2.168693 4.964850 5.696391 6.081903 6.703238 7.030048 6.853249 8.193268 2.483930 3.701442 4.128986 4.852502 4.985271 0.000000 5.393195 9.116335 2.635428 3.686650 5.796465 6.901353 7.602327 3.753468 2.133260 2.795672 4.505347 4.924257 1.094994 2.174946 5.585394 5.785394 6.839440 7.008268 6.323106 7.452065 7.839365 3.051649 2.494145 3.618785 4.109080 4.865115 1.759196 0.000000 6.147587 8.419002 4.105771 4.859895 7.459893 8.371286 9.025021 5.026904 2.793038 3.547553 6.367314 5.422457 2.181585 1.094191 5.911848 5.879461 6.722753 6.699886 7.918532 7.071161 9.213918 2.586762 3.778177 3.487176 6.401008 6.726663 2.534367 3.088449 0.000000 6.813283 9.173519 4.141004 4.302772 7.099527 8.209918 8.504333 4.888548 2.819911 2.880868 6.082840 5.644967 2.186905 1.094317 6.471255 6.000063 7.446444 7.040425 7.324456 7.687048 8.929731 3.163193 2.624544 2.896763 5.875494 6.659433 3.087041 2.534958 1.768035 0.000000 6.932146 9.946495 4.580611 5.471639 7.992256 9.034495 9.666125 5.687160 3.479405 4.159416 6.770408 6.459337 2.174328 1.092042 6.998114 7.085961 8.001243 8.083611 8.443047 8.485256 9.928525 3.770041 3.945855 4.404421 6.531024 7.114293 2.503821 2.523334 1.765312 1.763039 0.000000 4.902447 4.867961 3.830206 2.308081 3.402524 3.950024 3.851713 2.685604 3.831139 3.106365 3.622853 2.133219 5.319096 5.933661 3.367823 1.081512 3.854677 2.141585 3.337852 3.372170 4.137966 3.706613 3.991942 2.896595 4.282750 4.367124 5.907098 5.698364 5.891807 5.716694 7.007131 0.000000 2.787951 2.859330 5.080904 5.835683 5.480373 4.976457 6.659554 4.735578 5.665003 6.359473 5.276382 3.414220 6.810041 7.718120 2.149909 3.854194 1.080959 3.399709 6.452750 2.152202 5.780550 5.038236 7.387572 6.492655 6.308976 4.881096 6.552797 7.491985 7.318422 8.199832 8.579737 4.935563 0.000000 5.621535 2.871537 5.699910 4.717301 5.106108 5.018593 5.099939 4.686547 5.692498 5.322496 5.536863 3.419722 7.166355 7.637730 3.865225 2.155503 3.398922 1.081845 5.143723 2.150300 4.990823 5.153500 6.307340 4.887397 6.419329 5.968684 7.555548 7.767749 7.284488 7.540418 8.719364 2.479440 4.292920 0.000000 6.079862 7.687309 4.494176 2.755256 2.135761 3.239321 2.150654 3.336062 5.040278 4.042442 2.859161 4.072916 6.163274 7.105884 5.261594 4.034747 6.194513 5.177620 1.078239 6.144814 3.155235 5.629893 4.177182 4.509545 2.804406 3.847985 6.838658 5.906016 7.569278 6.762756 7.978142 3.425543 7.147919 5.532126 0.000000 5.996937 6.206335 6.517947 5.658600 3.131824 2.099968 2.154075 5.239439 7.473220 7.061889 4.467832 4.865416 8.825494 9.964230 5.174975 4.735032 5.387991 4.957454 3.137896 5.277426 1.079151 7.624248 7.655871 7.397192 5.173120 4.608920 9.117432 8.857340 10.124597 9.921068 10.910709 4.884330 5.974243 5.271345 4.168062 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2962977 0.2165061 0.1633049 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= 1.01D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 5.63D-07 NBFU= 967 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1082 1082 1082 1082 1082 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.92066212905 -1777.98628151834 -0.065619389295 -1777.98603536958 0.000246148766 -1777.98679158359 -0.000756214014 -1777.98681840796 -0.000026824365 -1777.98682664027 -0.000008232312 -1777.98682818948 -0.000001549210 -1777.98682825346 -0.000000063986 -1777.98682826427 -0.000000010807 -1777.98682826530 -0.000000001032 -1777.98682826524 0.000000000063 -1777.98682826574 -0.000000000497 -1777.98682826577 -0.000000000037 -1777.98682827 13 1.771954185862e+03 -8.244787696393e+03 2.665123537720e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244294130 LenY= 4243091818 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT39060.400S Wed Sep 1 00:01:05 2021 GINC-CIBELES2-303 PAULAPLA 01-Sep-2021 0 Single Point etaconazole_RS CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9868283 RMSD=2.853e-09 Dipole=-1.6817599,-1.1179811,0.1648084 Quadrupole=6.6917668,-4.0049398,-2.686827,0.5601116,-2.8276046,-4.7038542 PG=C01 [X(C14H15Cl2N3O2)] 0 0.1207445848 -0.1871267301 -2.7819023786 0 4.183479712 -2.2802496579 0.0575208541 0 -2.2217005264 -0.1501052541 -0.8303069752 0 -1.8359868673 0.3548062379 1.332243346 0 -0.1629351863 2.5974977076 0.4634614817 0 1.0814518857 2.8549124716 -0.0208820296 0 0.9430401162 3.430213044 2.1647548139 0 -1.2697595354 0.4350830755 0.0229316257 0 -2.7685104882 -1.2623824605 -0.1056690768 0 -2.7675397183 -0.7386111683 1.3444942646 0 -1.154343051 1.9203277223 -0.3494788681 0 0.0886975373 -0.2821384343 -0.0114119896 0 -4.1274378626 -1.6210025593 -0.6785273522 0 -4.7547468791 -2.8276993569 0.0269442388 0 0.7721628043 -0.5834895346 -1.1967270376 0 0.7207402496 -0.6020272131 1.1933956266 0 2.0204844146 -1.2000220586 -1.1823280892 0 1.969287461 -1.2113368543 1.2364178672 0 -0.2176965104 2.9393561135 1.7708630413 0 2.6067423175 -1.5089997767 0.0386385917 0 1.7007890074 3.3556360441 1.0340411745 0 -2.0816005751 -2.1147208675 -0.1964589765 0 -3.7468814618 -0.3505582824 1.638850238 0 -2.4446546943 -1.4950903381 2.0642331197 0 -2.1338895155 2.375450782 -0.2024855059 0 -0.8548895331 2.0207054796 -1.3894995411 0 -4.0026105833 -1.8287650408 -1.7449610669 0 -4.7786561567 -0.744445107 -0.5974531392 0 -4.11249718 -3.710180588 -0.0504951273 0 -4.9250352592 -2.6306342127 1.0898159191 0 -5.7194373087 -3.0790243881 -0.4188843762 0 0.2163399705 -0.3520218695 2.1168378458 0 2.5274471249 -1.4238803922 -2.1104171817 0 2.4410734569 -1.4447218251 2.1815832433 0 -1.102614148 2.7992041118 2.3707608751 0 2.7285344272 3.681236859 0.98618035