Gaussian 16 GINC-BELVIS16 PAULAPLA Optimization etaconazole_RS CONF37 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-2616247/Gau-21491.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616247/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF37/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etaconazole_RS CONF37 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 1.7265 1.7237 1.3907 1.4201 1.396 1.4128 1.3361 1.4349 1.3419 1.3099 1.308 1.3507 1.5338 1.5289 1.5292 1.5196 1.0955 1.0904 1.0963 1.0878 1.0914 1.3944 1.3915 1.5207 1.0939 1.0948 1.0884 1.0916 1.0897 1.3874 1.3839 1.0811 1.3833 1.0806 1.3837 1.0807 1.0784 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 110.3638 106.7585 121.4337 109.6057 128.8792 102.714 102.5796 106.615 110.7993 111.3151 107.741 110.8654 109.4205 102.7409 110.9632 108.3147 113.8802 111.1004 109.5624 103.1261 108.5429 111.1273 113.3599 111.8791 108.6905 112.2459 107.8189 109.537 110.3651 108.8317 107.9479 123.2282 119.4916 117.2493 113.2619 109.745 107.4923 110.0256 109.7934 106.2564 111.1388 111.4779 110.5577 108.1782 107.7644 107.5683 121.9175 116.5708 121.5002 122.2757 119.0361 118.6881 119.4403 120.0153 120.5442 118.9039 120.5311 120.5649 110.2167 123.2375 126.5444 119.388 119.9953 120.6156 114.8824 121.7828 123.332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -13.5546 -130.5235 107.4706 -6.3206 115.7587 -123.9422 29.5257 148.5078 -91.7863 -32.535 -153.0427 87.4868 177.2333 0.2401 -96.9719 24.7911 142.0177 79.3888 -158.8483 -41.6217 -0.4087 179.9918 -177.1127 3.2877 -0.0025 179.4027 0.3746 179.9577 -0.2338 -179.6287 55.8668 -64.4309 177.2822 -60.4076 179.2946 61.0078 178.9744 58.6767 -59.6102 46.3652 -135.7159 164.8682 -17.2129 -76.436 101.4828 23.3881 140.5443 -96.1158 -96.6943 20.4619 143.8019 139.019 -103.8248 19.5151 56.8272 -66.562 178.2897 172.162 48.7727 -66.3756 -62.7282 173.8826 58.7343 0.5214 179.2448 -177.441 1.2824 -179.3525 0.7409 -1.3107 178.7827 -62.266 58.5028 178.106 60.9689 -178.2624 -58.6592 177.5734 -61.6579 57.9453 178.395 -1.4533 -0.3935 179.7581 0.4364 -179.6676 -179.6566 0.2393 179.8567 -0.5349 -0.2957 179.3127 -179.8786 0.5153 0.2254 -179.3806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2039.1593855455 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= 2.37D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.13D-07 NBFU= 565 Berny optimization. local minimum Step number 11 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00481 0.00517 0.00649 0.00990 0.01050 0.01477 0.01540 0.02155 0.02207 0.02255 0.02264 0.02281 0.02301 0.02306 0.02314 0.02514 0.02612 0.02771 0.03430 0.03668 0.03933 0.04532 0.04748 0.04924 0.05242 0.05589 0.05633 0.05701 0.05853 0.06972 0.07124 0.07819 0.08373 0.09251 0.09741 0.10346 0.10965 0.11230 0.12215 0.12947 0.15199 0.15591 0.15895 0.15999 0.16000 0.16004 0.16016 0.16019 0.16024 0.16275 0.19569 0.20235 0.21377 0.22015 0.22430 0.23483 0.23880 0.24763 0.25013 0.25187 0.26911 0.27918 0.29266 0.29957 0.30405 0.30826 0.32161 0.32996 0.33323 0.34068 0.34195 0.34252 0.34603 0.34644 0.34703 0.34785 0.34886 0.35024 0.35480 0.35893 0.35910 0.35970 0.36211 0.36289 0.37765 0.38477 0.40421 0.41141 0.42533 0.43514 0.45002 0.45822 0.47932 0.48321 0.48416 0.50053 0.51626 0.53617 0.57325 0.60429 0.68620 -1.07742324e-07 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 3.32111 3.31615 2.66792 2.72833 2.67821 2.70733 2.56855 2.73615 2.55585 2.49727 2.49552 2.57731 2.91218 2.90736 2.89866 2.88188 2.06847 2.05925 2.07114 2.05390 2.06249 2.64966 2.64208 2.89016 2.06722 2.07330 2.06149 2.06917 2.06489 2.63347 2.62754 2.04511 2.62537 2.04300 2.62599 2.04462 2.03708 2.03924 1.92245 1.86069 2.11901 1.91064 2.25221 1.78940 1.79254 1.85900 1.93346 1.93640 1.87017 1.93888 1.92400 1.79253 1.92726 1.86936 1.99784 1.94434 1.92444 1.80210 1.88138 1.92304 1.98203 1.95299 1.91756 1.96153 1.87752 1.90973 1.91683 1.88971 1.90814 2.15730 2.07776 2.04795 1.96583 1.90048 1.87837 1.92300 1.92706 1.86583 1.92375 1.94009 1.93309 1.89181 1.88930 1.88430 2.13254 2.03005 2.12053 2.13392 2.06268 2.08657 2.08026 2.09682 2.10611 2.07120 2.11046 2.10153 1.92547 2.14045 2.21718 2.07966 2.09121 2.11230 2.00671 2.12382 2.15265 -0.19224 -2.22031 1.91997 -0.16136 1.97632 -2.21102 0.49541 2.56545 -1.61521 -0.58309 -2.68548 1.50531 3.09519 0.00413 -1.75311 0.35897 2.43018 1.32713 -2.84398 -0.77277 -0.00441 3.12358 -3.09047 0.03752 -0.00266 3.13575 0.00257 -3.12467 0.00014 -3.13822 0.98156 -1.10781 3.09299 -1.03958 -3.12894 1.07185 3.13164 1.04228 -1.04011 0.86470 -2.29754 2.92912 -0.23311 -1.28368 1.83727 0.44777 2.48001 -1.61989 -1.64156 0.39069 2.57396 2.44345 -1.80749 0.37579 0.98688 -1.15161 3.11501 2.99916 0.86067 -1.15590 -1.07553 3.06917 1.05260 0.01419 -3.14117 -3.10709 0.02074 3.14034 0.00251 -0.02061 3.12474 -1.05055 1.04748 -3.14091 1.07524 -3.10991 -1.01512 3.13230 -1.05286 1.04193 3.12161 -0.01778 -0.00699 3.13681 0.00654 -3.13532 -3.13886 0.00246 3.13855 -0.00797 -0.00526 3.13140 -3.13833 0.00821 0.00353 -3.13311 -0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00000 -0.00003 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00013 0.00022 0.00026 0.00021 0.00031 0.00012 0.00015 0.00010 0.00017 0.00020 0.00015 0.00007 0.00010 0.00005 -0.00014 -0.00002 -0.00021 -0.00010 0.00001 -0.00000 0.00008 0.00007 -0.00022 -0.00028 -0.00025 -0.00027 -0.00032 -0.00029 -0.00015 -0.00020 -0.00017 0.00015 0.00010 0.00004 -0.00001 -0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00004 0.00005 0.00009 -0.00002 -0.00006 0.00001 -0.00003 3.32110 3.31612 2.66808 2.72824 2.67814 2.70733 2.56848 2.73617 2.55589 2.49732 2.49552 2.57728 2.91216 2.90736 2.89870 2.88194 2.06846 2.05923 2.07113 2.05389 2.06248 2.64963 2.64206 2.89017 2.06719 2.07327 2.06148 2.06917 2.06487 2.63344 2.62753 2.04510 2.62536 2.04301 2.62600 2.04463 2.03707 2.03924 1.92243 1.86075 2.11918 1.91063 2.25206 1.78945 1.79257 1.85904 1.93363 1.93624 1.87014 1.93887 1.92400 1.79252 1.92738 1.86934 1.99783 1.94428 1.92442 1.80207 1.88135 1.92304 1.98203 1.95292 1.91768 1.96152 1.87759 1.90964 1.91688 1.88957 1.90827 2.15731 2.07770 2.04800 1.96574 1.90048 1.87833 1.92302 1.92711 1.86590 1.92369 1.94006 1.93314 1.89181 1.88932 1.88431 2.13254 2.03008 2.12049 2.13390 2.06268 2.08660 2.08027 2.09681 2.10610 2.07119 2.11049 2.10151 1.92546 2.14039 2.21725 2.07966 2.09122 2.11230 2.00666 2.12383 2.15270 -0.19162 -2.21977 1.92051 -0.16194 1.97579 -2.21152 0.49502 2.56525 -1.61543 -0.58305 -2.68541 1.50525 3.09569 0.00443 -1.75276 0.35943 2.43078 1.32773 -2.84327 -0.77192 -0.00473 3.12339 -3.09102 0.03710 -0.00287 3.13565 0.00274 -3.12464 0.00016 -3.13830 0.98152 -1.10797 3.09274 -1.03974 -3.12922 1.07148 3.13151 1.04203 -1.04046 0.86494 -2.29722 2.92930 -0.23285 -1.28353 1.83749 0.44808 2.48027 -1.61954 -1.64137 0.39081 2.57419 2.44372 -1.80728 0.37610 0.98700 -1.15146 3.11511 2.99933 0.86087 -1.15575 -1.07545 3.06927 1.05265 0.01405 -3.14120 -3.10730 0.02064 3.14035 0.00250 -0.02053 3.12481 -1.05077 1.04721 -3.14116 1.07497 -3.11023 -1.01542 3.13214 -1.05306 1.04175 3.12175 -0.01768 -0.00695 3.13680 0.00654 -3.13536 -3.13885 0.00244 3.13855 -0.00793 -0.00521 3.13149 -3.13836 0.00816 0.00354 -3.13313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.001176 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.373797e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7575 1.7548 1.4118 1.4438 1.4172 1.4327 1.3592 1.4479 1.3525 1.3215 1.3206 1.3639 1.5411 1.5385 1.5339 1.525 1.0946 1.0897 1.096 1.0869 1.0914 1.4021 1.3981 1.5294 1.0939 1.0971 1.0909 1.095 1.0927 1.3936 1.3904 1.0822 1.3893 1.0811 1.3896 1.082 1.078 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 110.1483 106.6098 121.4103 109.4718 129.0421 102.5253 102.7051 106.5128 110.7792 110.9473 107.1527 111.0894 110.2371 102.7044 110.4239 107.1062 114.468 111.4022 110.2624 103.2526 107.7952 110.182 113.562 111.8983 109.8683 112.3872 107.5742 109.4197 109.8261 108.2721 109.3286 123.6043 119.0466 117.3391 112.6336 108.8896 107.6224 110.1795 110.4123 106.9044 110.2229 111.1589 110.7578 108.3925 108.2488 107.9623 122.1853 116.313 121.4973 122.2648 118.1829 119.5519 119.1899 120.1388 120.6712 118.6708 120.9206 120.4087 110.3212 122.6388 127.0348 119.1559 119.8178 121.0258 114.9761 121.6858 123.3378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -11.0148 -127.2143 110.006 -9.2455 113.2348 -126.6821 28.3851 146.9892 -92.5448 -33.4088 -153.8669 86.2477 177.3411 0.2365 -100.4457 20.5673 139.2391 76.039 -162.948 -44.2762 -0.2526 178.9677 -177.0708 2.1495 -0.1525 179.6654 0.147 -179.0305 0.0078 -179.8067 56.239 -63.4728 177.2153 -59.5636 -179.2753 61.4127 179.4298 59.7181 -59.5939 49.5434 -131.6393 167.8263 -13.3564 -73.5493 105.268 25.6554 142.0943 -92.8131 -94.0542 22.3847 147.4773 139.9996 -103.5615 21.5312 56.5441 -65.9824 178.4769 171.839 49.3125 -66.2282 -61.6231 175.8504 60.3097 0.8128 -179.9758 -178.0233 1.1881 179.9283 0.1435 -1.1806 179.0347 -60.1918 60.0164 -179.961 61.6069 -178.1848 -58.1623 179.4673 -60.3245 59.6981 178.8549 -1.0186 -0.4005 179.726 0.3747 -179.6409 -179.8434 0.141 179.8256 -0.4565 -0.3016 179.4163 -179.8133 0.4707 0.2022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0454896761 0 0 0 0 0 0 0 0 0 0 0 0 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 5.326288 0.000000 2.929708 6.707745 0.000000 4.508392 6.647976 2.234484 0.000000 4.470405 8.130059 2.850573 2.837243 0.000000 4.558087 8.918641 3.193755 3.899886 1.336140 0.000000 6.502946 10.192042 4.443922 4.144461 2.173629 2.242501 0.000000 3.150583 6.047759 1.390650 1.395994 2.465391 3.326463 4.323025 0.000000 4.191587 7.414206 1.420079 2.305603 3.626194 3.986789 4.667482 2.307582 0.000000 4.906588 7.050880 2.305001 1.412798 3.818756 4.607911 4.806281 2.254363 1.529226 0.000000 3.462023 6.711230 2.408602 2.367769 1.434943 2.417458 3.571262 1.533823 3.494480 3.534239 0.000000 2.733301 4.519586 2.411869 2.409706 3.789051 4.625221 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4.967977 4.911918 6.132630 2.357641 1.776765 0.000000 2.799353 6.566482 2.715769 3.314303 2.048821 2.510561 4.187484 2.167296 4.031897 4.345927 1.087793 2.729492 4.643622 4.890034 2.979911 3.832767 4.183199 4.835798 3.315791 4.969363 3.743435 4.757019 5.127696 4.922222 0.000000 4.140868 6.516722 3.332221 2.616567 2.073053 3.231048 3.953610 2.150431 4.292712 3.979059 1.091361 2.715244 4.964002 5.669023 3.579270 3.227062 4.611986 4.343141 2.743003 4.922829 4.096922 5.169232 4.581195 4.532054 1.762391 0.000000 5.537781 9.205191 2.734774 3.000791 2.998860 3.111134 2.983778 3.319352 2.151477 2.721921 3.724909 4.765902 1.093860 2.156022 5.631368 5.568574 6.958814 6.906901 2.917776 7.501614 3.046037 3.054266 2.613707 3.767753 4.398912 4.496842 0.000000 6.115279 9.475354 3.342301 3.793176 4.626210 4.707989 4.693305 4.203441 2.123169 2.822250 5.063248 5.377454 1.094779 2.153766 6.156413 6.078434 7.365803 7.299418 4.613968 7.860035 4.711331 2.438333 2.575781 3.552392 5.680820 5.846459 1.750867 0.000000 4.410065 9.151181 2.654974 4.393408 3.577219 2.894307 4.173879 3.834731 2.824488 4.199991 4.071486 5.002777 2.165919 1.088450 5.251495 6.220448 6.576821 7.381132 4.260078 7.521877 3.320931 3.215327 4.608891 5.000157 4.119161 5.137567 2.511658 3.065612 0.000000 5.112760 9.416785 3.278200 4.973043 5.031857 4.580254 5.542469 4.624447 2.802201 4.266941 5.330720 5.587765 2.172540 1.091629 5.807597 6.679975 7.000885 7.746900 5.574283 7.874683 4.909018 2.628542 4.590832 4.837548 5.473211 6.360097 3.072814 2.519690 1.765713 0.000000 6.093226 10.557335 3.937396 5.206722 4.646593 4.014697 4.474352 5.064877 3.479211 4.707157 5.402794 6.341950 2.159593 1.089687 6.774689 7.404974 8.088114 8.627386 4.880898 8.917455 3.878295 3.784655 4.740046 5.547723 5.663845 6.387285 2.489079 2.481540 1.759513 1.759879 0.000000 4.866217 4.822231 3.848149 2.352777 4.602675 5.771316 6.186016 2.696638 4.143924 3.075782 3.545459 2.136658 5.397453 6.524016 3.361496 1.081074 3.838128 2.126074 4.933339 3.358179 6.552120 4.604644 3.738605 2.781430 4.217150 3.213006 5.336743 5.873060 6.421033 6.874283 7.419642 0.000000 2.768074 2.836453 4.981990 5.792407 6.574866 7.014333 8.716945 4.714252 5.982804 6.187442 5.243243 3.401684 7.316163 7.520642 2.143020 3.837748 1.080642 3.384544 7.708461 2.144932 8.281060 5.849649 7.267332 5.851990 4.762117 5.441577 7.703582 8.072099 7.008853 7.405506 8.581852 4.918732 0.000000 5.574812 2.850934 5.660049 4.718116 6.726004 7.802680 8.513183 4.668935 6.083943 5.211030 5.440481 3.406125 7.507526 8.478956 3.850660 2.145360 3.384694 1.080710 7.241215 2.145522 8.749181 6.225008 5.950433 4.571569 5.758585 5.032674 7.619647 7.963481 8.313234 8.626925 9.470589 2.451911 4.280033 0.000000 6.215262 8.828386 4.149440 2.849310 2.133104 3.215478 2.133896 3.428641 4.372135 3.862259 2.842437 4.664115 4.328753 5.301945 5.810655 5.002642 6.979089 6.314735 1.078405 7.186769 3.131983 5.456885 3.781687 4.767396 3.810391 2.727277 3.404599 4.938057 5.104633 6.245441 5.644441 4.466565 7.877973 6.807237 0.000000 6.453142 10.987605 4.862788 5.481990 3.105943 2.089805 2.142097 5.212970 5.242880 5.941025 4.432945 6.619645 4.343248 4.028505 7.137589 7.655652 8.498199 8.941187 3.115648 9.305072 1.078573 6.108068 6.009679 6.995017 4.587834 5.126214 3.624591 5.124735 3.483691 5.042220 3.794623 7.587892 9.032090 9.764004 4.143607 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5519652 0.1482340 0.1466550 0 0 0 0 0 0 0 0 0 0 0 0 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 5.382742 0.000000 3.020135 6.754691 0.000000 4.585402 6.701635 2.266980 0.000000 4.496036 8.222932 2.880304 2.844629 0.000000 4.612476 9.043034 3.277760 3.960423 1.359218 0.000000 6.555220 10.291434 4.471422 4.146293 2.194015 2.264613 0.000000 3.196463 6.096121 1.411805 1.417246 2.484139 3.391261 4.350865 0.000000 4.347169 7.501892 1.443773 2.326569 3.615079 4.035730 4.619454 2.341341 0.000000 5.029742 7.113168 2.326247 1.432655 3.823282 4.670102 4.782386 2.285146 1.533905 0.000000 3.458913 6.795467 2.431415 2.381533 1.447907 2.448516 3.604903 1.541060 3.508059 3.556364 0.000000 2.771247 4.558549 2.431723 2.438186 3.824931 4.699022 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4.921465 4.927296 6.164159 2.372776 1.788991 0.000000 2.760491 6.672281 2.719005 3.326612 2.056226 2.518152 4.217595 2.166181 4.037169 4.362223 1.086878 2.757432 4.590692 4.814784 2.991783 3.903523 4.225845 4.922174 3.341359 5.038647 3.765082 4.769865 5.136081 4.926135 0.000000 4.116918 6.603244 3.351602 2.619257 2.082900 3.249652 3.991028 2.149593 4.304073 3.997749 1.091422 2.734560 4.922060 5.618395 3.576633 3.299077 4.634182 4.422476 2.775734 4.974450 4.126046 5.192112 4.586762 4.542074 1.777010 0.000000 5.585638 9.235191 2.727752 2.972530 2.871863 3.047654 2.836317 3.283957 2.145358 2.731129 3.633912 4.752344 1.093924 2.165649 5.643999 5.539359 6.975276 6.889613 2.740721 7.499449 2.967407 3.057026 2.654672 3.784065 4.293675 4.401595 0.000000 6.266776 9.583543 3.365552 3.797568 4.538782 4.670464 4.519227 4.220626 2.131316 2.842222 5.028007 5.432366 1.097143 2.171007 6.259585 6.097359 7.474410 7.337357 4.446170 7.934637 4.620186 2.466776 2.600959 3.605624 5.635445 5.806713 1.760218 0.000000 4.425422 9.147734 2.603513 4.367652 3.511920 2.878640 4.138914 3.784609 2.795280 4.182422 3.996072 4.959471 2.163929 1.090893 5.231732 6.166492 6.560425 7.335703 4.190547 7.487741 3.325276 3.172433 4.620996 4.967125 4.011772 5.063939 2.513673 3.074151 0.000000 5.282589 9.529270 3.292691 4.993169 4.987563 4.574371 5.441851 4.648973 2.809827 4.281570 5.320250 5.644402 2.178751 1.094958 5.919089 6.703080 7.117553 7.788888 5.477214 7.953868 4.864455 2.632514 4.612052 4.859552 5.447010 6.349200 3.080927 2.526648 1.772783 0.000000 6.156712 10.618324 3.928118 5.202261 4.516411 3.894511 4.295524 5.043550 3.488481 4.732681 5.312824 6.346922 2.172014 1.092692 6.811030 7.395971 8.133374 8.633961 4.717183 8.943510 3.726652 3.802154 4.791657 5.585974 5.542220 6.295997 2.500805 2.515554 1.769341 1.769423 0.000000 4.902656 4.868662 3.818374 2.322317 4.646133 5.843979 6.223275 2.684867 4.104141 3.020408 3.599063 2.134292 5.354975 6.479595 3.369869 1.082223 3.855157 2.142157 4.958912 3.373613 6.613621 4.569279 3.676084 2.693551 4.281439 3.296950 5.273163 5.834599 6.340145 6.844535 7.372934 0.000000 2.790006 2.859922 5.030897 5.839749 6.621810 7.095072 8.780985 4.741015 6.096819 6.269532 5.269713 3.415018 7.412413 7.601952 2.150291 3.854047 1.081108 3.399544 7.750829 2.152036 8.365619 6.002844 7.344171 5.917679 4.795312 5.452009 7.732526 8.203986 7.008521 7.552420 8.645332 4.936232 0.000000 5.622269 2.870998 5.662429 4.729036 6.803179 7.909337 8.587606 4.688283 6.095327 5.204131 5.520422 3.421248 7.516720 8.480875 3.867278 2.156393 3.398540 1.081968 7.303347 2.150289 8.847098 6.244129 5.930438 4.533461 5.860020 5.134486 7.598888 7.984725 8.263912 8.651390 9.471156 2.480203 4.292689 0.000000 6.220831 8.881394 4.105920 2.757435 2.136342 3.238829 2.149589 3.390236 4.248354 3.745163 2.854416 4.652311 4.149792 5.157977 5.806294 5.007716 6.990178 6.334589 1.077974 7.202875 3.154675 5.334372 3.636868 4.658780 3.834523 2.767206 3.199617 4.721917 5.003611 6.109783 5.466937 4.461844 7.889813 6.841682 0.000000 6.531826 11.117260 4.945948 5.537961 3.131529 2.099750 2.154593 5.279190 5.278117 5.992007 4.470458 6.696889 4.314006 3.992640 7.221101 7.739882 8.592719 9.036937 3.137783 9.400448 1.079119 6.130562 6.056779 7.040938 4.609553 5.153615 3.589297 5.056274 3.536686 5.018975 3.662903 7.651611 9.129370 9.865448 4.167402 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5526090 0.1459259 0.1433289 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2024.1558909129 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 -0.0460521604 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2019.4259294403 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 -0.0452067168 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2024.5622361571 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 -0.0459455029 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2025.3917643955 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 -0.0460786206 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2023.6159852557 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 -0.0457971847 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2024.5488034644 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 -0.0459132528 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2024.5823264631 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 -0.0459337051 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2024.4368766393 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 -0.0459358343 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2024.2796499412 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 -0.0459225555 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2024.2230062376 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 -0.0459208417 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= 7.59D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 581 580 580 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.41013151717 -1777.59507431493 -0.184942797755 -1777.87730893884 -0.282234623915 -1777.89574188148 -0.018432942637 -1777.91259585508 -0.016853973597 -1777.91335454067 -0.000758685593 -1777.91344188065 -0.000087339976 -1777.91344892696 -0.000007046312 -1777.91344949836 -0.000000571397 -1777.91344956242 -0.000000064064 -1777.91344956593 -0.000000003511 -1777.91344956730 -0.000000001366 -1777.91344956730 -0.000000000000 -1777.91344956737 -0.000000000070 -1777.91344956738 -0.000000000016 -1777.91344957 15 1.772927608403e+03 -8.263838017093e+03 2.673883063252e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -7.85344110e-01 -4.31233730e-01 1.03400705e+00 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 -0.002044572 0.007450165 -0.013021944 0.011288144 -0.009328867 -0.001233721 -0.001396506 0.004760723 -0.013913139 0.000378649 0.004501041 0.015167881 0.008337656 -0.007339010 0.005136021 0.003064655 0.002035351 -0.018988590 -0.011344660 0.007099405 0.007359670 0.012745965 0.001498237 0.000036452 -0.009843691 -0.005932898 0.001216061 -0.008794385 -0.008904354 0.002282544 0.008127609 0.000672530 -0.000285066 0.000392119 -0.000685771 0.000924289 -0.002940020 0.001550680 0.001804797 -0.000679690 0.001964554 -0.003112438 0.001792713 -0.002621808 0.003594710 -0.001790114 -0.000265318 0.005318109 0.002685421 -0.001143502 -0.004415106 0.000568877 -0.002124525 0.004988465 0.003425978 -0.006229050 0.015579041 -0.004914550 0.004091566 0.000282337 -0.010611088 0.011815307 -0.007794294 0.000910396 0.000065106 -0.000725712 0.000258075 0.001015948 0.000199849 0.001842253 -0.000100339 -0.000249671 -0.001158642 -0.001088701 -0.000961846 -0.000919662 -0.001064096 0.001102370 0.002120249 0.000616589 0.000750224 -0.001111534 -0.001392786 0.000690732 0.002355110 0.000360131 0.000308718 -0.000042224 -0.002003383 -0.001231611 -0.001926164 0.001371807 -0.000041583 -0.001741787 0.001004503 0.000165417 0.000260301 -0.000032463 -0.000483425 0.000674217 -0.000794936 0.000563181 0.000421352 -0.001058784 -0.000544288 -0.000390450 0.000236946 -0.000468435 0.018988590 0.005299704 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.91764404609 -1777.91764696972 -0.000002923627 -1777.91764694295 0.000000026766 -1777.91764701099 -0.000000068042 -1777.91764701419 -0.000000003200 -1777.91764701486 -0.000000000664 -1777.91764701507 -0.000000000210 -1777.91764701483 0.000000000231 -1777.91764701496 -0.000000000127 -1777.91764701 9 1.772275213801e+03 -8.233497651912e+03 2.659127705700e+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) PT78451.600S Tue Aug 31 21:33:05 2021 -7.49995320e-01 -1.09027697e+00 4.35126822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.917647 5.914E-9 1.135E-5 1.9235124,-5.1291068,3.2055944,8.8889939,2.7678281,-4.2178625 C01 [X(C14H15Cl2N3O2)] -0.0068204 -1.2155434 0.6803969 -0.000007940 0.000002003 0.000004701 0.000000459 -0.000000365 -0.000000230 -0.000025780 -0.000027146 -0.000022213 0.000020301 -0.000004284 -0.000009646 0.000001115 0.000015389 -0.000041908 -0.000010094 -0.000038782 0.000029768 0.000020828 0.000002090 -0.000017147 0.000008079 0.000018106 0.000038207 0.000023524 0.000016120 -0.000018440 -0.000002084 -0.000016116 0.000012250 0.000017150 0.000004262 0.000003067 -0.000000965 0.000002879 -0.000012967 -0.000015351 0.000004067 0.000013017 -0.000000939 0.000003112 -0.000007758 -0.000002021 0.000001048 0.000012289 -0.000004749 -0.000001082 -0.000002422 -0.000000322 -0.000000725 -0.000001550 0.000001141 0.000000312 0.000000871 -0.000014417 -0.000000075 -0.000001322 -0.000007069 0.000005944 0.000001958 -0.000012551 0.000014656 0.000014936 -0.000002239 -0.000002496 0.000002740 0.000002144 0.000008947 -0.000003336 0.000000071 0.000005389 -0.000003755 0.000005760 0.000002024 0.000000417 -0.000012383 -0.000008242 0.000007340 0.000007419 0.000002741 0.000000418 0.000006430 0.000000465 -0.000001206 -0.000000706 -0.000000937 0.000004206 0.000001090 -0.000000398 0.000002094 0.000001431 -0.000004326 0.000000377 -0.000001783 0.000001502 0.000000422 -0.000000287 -0.000000580 0.000000666 0.000000679 -0.000000764 -0.000001777 0.000002661 -0.000006034 -0.000002578 0.000001399 0.000001295 -0.000001488 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-BELVIS16 PAULAPLA Optimization etaconazole_RS CONF37 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 CONF37 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/CONF37/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 1.7575 1.7548 1.4118 1.4438 1.4172 1.4327 1.3592 1.4479 1.3525 1.3215 1.3206 1.3639 1.5411 1.5385 1.5339 1.525 1.0946 1.0897 1.096 1.0869 1.0914 1.4021 1.3981 1.5294 1.0939 1.0971 1.0909 1.095 1.0927 1.3936 1.3904 1.0822 1.3893 1.0811 1.3896 1.082 1.078 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 110.1483 106.6098 121.4103 109.4718 129.0421 102.5253 102.7051 106.5128 110.7792 110.9473 107.1527 111.0894 110.2371 102.7044 110.4239 107.1062 114.468 111.4022 110.2624 103.2526 107.7952 110.182 113.562 111.8983 109.8683 112.3872 107.5742 109.4197 109.8261 108.2721 109.3286 123.6043 119.0466 117.3391 112.6336 108.8896 107.6224 110.1795 110.4123 106.9044 110.2229 111.1589 110.7578 108.3925 108.2488 107.9623 122.1853 116.313 121.4973 122.2648 118.1829 119.5519 119.1899 120.1388 120.6712 118.6708 120.9206 120.4087 110.3212 122.6388 127.0348 119.1559 119.8178 121.0258 114.9761 121.6858 123.3378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -11.0148 -127.2143 110.006 -9.2455 113.2348 -126.6821 28.3851 146.9892 -92.5448 -33.4088 -153.8669 86.2477 177.3411 0.2365 -100.4457 20.5673 139.2391 76.039 -162.948 -44.2762 -0.2526 178.9677 -177.0708 2.1495 -0.1525 179.6654 0.147 -179.0305 0.0078 -179.8067 56.239 -63.4728 177.2153 -59.5636 -179.2753 61.4127 179.4298 59.7181 -59.5939 49.5434 -131.6393 167.8263 -13.3564 -73.5493 105.268 25.6554 142.0943 -92.8131 -94.0542 22.3847 147.4773 139.9996 -103.5615 21.5312 56.5441 -65.9824 178.4769 171.839 49.3125 -66.2282 -61.6231 175.8504 60.3097 0.8128 -179.9758 -178.0233 1.1881 179.9283 0.1435 -1.1806 179.0347 -60.1918 60.0164 -179.961 61.6069 -178.1848 -58.1623 179.4673 -60.3245 59.6981 178.8549 -1.0186 -0.4005 179.726 0.3747 -179.6409 -179.8434 0.141 179.8256 -0.4565 -0.3016 179.4163 -179.8133 0.4707 0.2022 -179.5138 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00262 0.00288 0.00381 0.00602 0.00652 0.00859 0.01011 0.01267 0.01380 0.01752 0.01788 0.02134 0.02315 0.02413 0.02523 0.02716 0.03030 0.03634 0.03649 0.03663 0.03756 0.03929 0.04306 0.04423 0.04536 0.04671 0.05005 0.05299 0.05681 0.05869 0.06115 0.06878 0.07137 0.07270 0.08431 0.09238 0.09641 0.10259 0.10615 0.10769 0.11047 0.11331 0.11571 0.11677 0.11805 0.12274 0.12298 0.13488 0.14292 0.15720 0.16051 0.16211 0.16569 0.17885 0.18340 0.19275 0.20047 0.20337 0.21122 0.22121 0.23088 0.23492 0.24105 0.24741 0.25126 0.25667 0.25877 0.26241 0.28268 0.28753 0.29817 0.31147 0.31684 0.32033 0.32495 0.32872 0.32979 0.33402 0.33524 0.33832 0.34032 0.34411 0.34451 0.35196 0.35733 0.35976 0.36241 0.36486 0.36839 0.37252 0.37454 0.37996 0.41249 0.42482 0.43980 0.45079 0.46035 0.46306 0.50208 0.50959 0.51966 0.60081 Angle between quadratic step and forces= 71.51 degrees. 1 2 0.00061462 0.00000028 0.00000018 0.00000002 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 3.32111 3.31615 2.66792 2.72833 2.67821 2.70733 2.56855 2.73615 2.55585 2.49727 2.49552 2.57731 2.91218 2.90736 2.89866 2.88188 2.06847 2.05925 2.07114 2.05390 2.06249 2.64966 2.64208 2.89016 2.06722 2.07330 2.06149 2.06917 2.06489 2.63347 2.62754 2.04511 2.62537 2.04300 2.62599 2.04462 2.03708 2.03924 1.92245 1.86069 2.11901 1.91064 2.25221 1.78940 1.79254 1.85900 1.93346 1.93640 1.87017 1.93888 1.92400 1.79253 1.92726 1.86936 1.99784 1.94434 1.92444 1.80210 1.88138 1.92304 1.98203 1.95299 1.91756 1.96153 1.87752 1.90973 1.91683 1.88971 1.90814 2.15730 2.07776 2.04795 1.96583 1.90048 1.87837 1.92300 1.92706 1.86583 1.92375 1.94009 1.93309 1.89181 1.88930 1.88430 2.13254 2.03005 2.12053 2.13392 2.06268 2.08657 2.08026 2.09682 2.10611 2.07120 2.11046 2.10153 1.92547 2.14045 2.21718 2.07966 2.09121 2.11230 2.00671 2.12382 2.15265 -0.19224 -2.22031 1.91997 -0.16136 1.97632 -2.21102 0.49541 2.56545 -1.61521 -0.58309 -2.68548 1.50531 3.09519 0.00413 -1.75311 0.35897 2.43018 1.32713 -2.84398 -0.77277 -0.00441 3.12358 -3.09047 0.03752 -0.00266 3.13575 0.00257 -3.12467 0.00014 -3.13822 0.98156 -1.10781 3.09299 -1.03958 -3.12894 1.07185 3.13164 1.04228 -1.04011 0.86470 -2.29754 2.92912 -0.23311 -1.28368 1.83727 0.44777 2.48001 -1.61989 -1.64156 0.39069 2.57396 2.44345 -1.80749 0.37579 0.98688 -1.15161 3.11501 2.99916 0.86067 -1.15590 -1.07553 3.06917 1.05260 0.01419 -3.14117 -3.10709 0.02074 3.14034 0.00251 -0.02061 3.12474 -1.05055 1.04748 -3.14091 1.07524 -3.10991 -1.01512 3.13230 -1.05286 1.04193 3.12161 -0.01778 -0.00699 3.13681 0.00654 -3.13532 -3.13886 0.00246 3.13855 -0.00797 -0.00526 3.13140 -3.13833 0.00821 0.00353 -3.13311 -0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00000 -0.00003 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00016 -0.00011 -0.00008 0.00001 -0.00013 -0.00000 0.00002 0.00004 -0.00002 -0.00005 -0.00000 -0.00008 0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00010 0.00018 0.00001 -0.00017 0.00003 0.00002 0.00006 0.00023 -0.00022 -0.00012 0.00003 0.00002 0.00001 0.00014 -0.00001 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 0.00001 -0.00003 -0.00001 0.00009 -0.00001 0.00014 -0.00017 0.00021 -0.00024 0.00007 -0.00005 0.00002 0.00003 -0.00007 0.00001 -0.00003 0.00004 0.00002 0.00004 -0.00004 -0.00003 0.00002 0.00003 0.00002 0.00000 -0.00005 0.00004 0.00000 -0.00002 -0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00005 0.00006 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00004 0.00080 0.00079 0.00075 -0.00068 -0.00064 -0.00063 -0.00058 -0.00035 -0.00037 0.00016 0.00023 0.00014 0.00048 0.00013 0.00097 0.00132 0.00140 0.00142 0.00176 0.00184 -0.00013 -0.00011 -0.00054 -0.00051 -0.00008 -0.00005 0.00007 0.00005 0.00001 -0.00003 -0.00034 -0.00065 -0.00072 -0.00047 -0.00077 -0.00084 -0.00044 -0.00075 -0.00082 0.00044 0.00056 0.00039 0.00052 0.00028 0.00040 0.00030 0.00021 0.00031 0.00014 0.00006 0.00015 0.00027 0.00019 0.00028 0.00021 0.00021 0.00018 0.00030 0.00030 0.00027 0.00018 0.00017 0.00014 -0.00007 0.00003 -0.00019 -0.00008 -0.00005 -0.00008 0.00007 0.00003 -0.00025 -0.00026 -0.00026 -0.00026 -0.00028 -0.00028 -0.00018 -0.00019 -0.00020 0.00014 0.00011 0.00004 0.00001 -0.00000 0.00001 0.00003 0.00005 0.00001 0.00003 0.00003 0.00005 -0.00002 -0.00005 -0.00004 -0.00006 0.00000 0.00002 0.00016 -0.00011 -0.00008 0.00001 -0.00013 -0.00000 0.00002 0.00004 -0.00002 -0.00005 -0.00000 -0.00008 0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00010 0.00018 0.00001 -0.00017 0.00003 0.00002 0.00006 0.00023 -0.00022 -0.00012 0.00003 0.00002 0.00001 0.00014 -0.00001 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 0.00001 -0.00003 -0.00001 0.00009 -0.00001 0.00014 -0.00017 0.00021 -0.00024 0.00007 -0.00005 0.00002 0.00003 -0.00007 0.00001 -0.00003 0.00004 0.00002 0.00004 -0.00004 -0.00003 0.00002 0.00003 0.00002 0.00000 -0.00005 0.00004 0.00000 -0.00002 -0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00005 0.00006 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00004 0.00080 0.00079 0.00075 -0.00068 -0.00064 -0.00063 -0.00058 -0.00035 -0.00037 0.00016 0.00023 0.00014 0.00048 0.00013 0.00097 0.00132 0.00140 0.00142 0.00176 0.00184 -0.00013 -0.00011 -0.00054 -0.00051 -0.00008 -0.00005 0.00007 0.00005 0.00001 -0.00003 -0.00034 -0.00065 -0.00072 -0.00047 -0.00077 -0.00084 -0.00044 -0.00075 -0.00082 0.00044 0.00056 0.00039 0.00052 0.00028 0.00040 0.00030 0.00021 0.00031 0.00014 0.00006 0.00015 0.00027 0.00019 0.00028 0.00021 0.00021 0.00018 0.00030 0.00030 0.00027 0.00018 0.00017 0.00014 -0.00007 0.00003 -0.00019 -0.00008 -0.00005 -0.00008 0.00007 0.00003 -0.00025 -0.00026 -0.00026 -0.00026 -0.00028 -0.00028 -0.00018 -0.00019 -0.00020 0.00014 0.00011 0.00004 0.00001 -0.00000 0.00001 0.00003 0.00005 0.00001 0.00003 0.00003 0.00005 -0.00002 -0.00005 -0.00004 -0.00006 3.32111 3.31617 2.66808 2.72823 2.67812 2.70734 2.56842 2.73614 2.55587 2.49730 2.49550 2.57726 2.91218 2.90728 2.89867 2.88191 2.06847 2.05924 2.07112 2.05390 2.06248 2.64962 2.64207 2.89017 2.06721 2.07328 2.06148 2.06917 2.06488 2.63345 2.62754 2.04511 2.62537 2.04300 2.62599 2.04462 2.03709 2.03924 1.92243 1.86079 2.11919 1.91065 2.25204 1.78943 1.79256 1.85906 1.93369 1.93618 1.87005 1.93891 1.92402 1.79254 1.92740 1.86934 1.99781 1.94429 1.92439 1.80207 1.88134 1.92305 1.98200 1.95298 1.91766 1.96152 1.87766 1.90957 1.91704 1.88947 1.90822 2.15726 2.07777 2.04799 1.96576 1.90049 1.87834 1.92303 1.92708 1.86587 1.92371 1.94006 1.93311 1.89183 1.88932 1.88430 2.13249 2.03009 2.12053 2.13390 2.06268 2.08660 2.08023 2.09684 2.10612 2.07119 2.11049 2.10151 1.92545 2.14040 2.21724 2.07965 2.09120 2.11233 2.00667 2.12381 2.15270 -0.19144 -2.21952 1.92072 -0.16204 1.97568 -2.21165 0.49483 2.56510 -1.61559 -0.58293 -2.68526 1.50545 3.09567 0.00425 -1.75213 0.36029 2.43158 1.32855 -2.84221 -0.77093 -0.00454 3.12347 -3.09101 0.03700 -0.00274 3.13570 0.00264 -3.12462 0.00014 -3.13824 0.98122 -1.10846 3.09227 -1.04005 -3.12972 1.07101 3.13120 1.04153 -1.04093 0.86513 -2.29698 2.92952 -0.23260 -1.28340 1.83768 0.44807 2.48023 -1.61959 -1.64142 0.39074 2.57411 2.44372 -1.80730 0.37607 0.98709 -1.15140 3.11519 2.99946 0.86096 -1.15563 -1.07535 3.06934 1.05274 0.01412 -3.14114 -3.10728 0.02065 3.14030 0.00242 -0.02054 3.12477 -1.05079 1.04722 -3.14117 1.07498 -3.11019 -1.01540 3.13211 -1.05305 1.04173 3.12174 -0.01767 -0.00695 3.13682 0.00654 -3.13532 -3.13883 0.00251 3.13856 -0.00794 -0.00523 3.13146 -3.13836 0.00817 0.00349 -3.13317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.002280 0.000615 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.657681e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2024.2230062376 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 -0.0459208417 0.000000 5.382742 0.000000 3.020135 6.754691 0.000000 4.585402 6.701635 2.266980 0.000000 4.496036 8.222932 2.880304 2.844629 0.000000 4.612476 9.043034 3.277760 3.960423 1.359218 0.000000 6.555220 10.291434 4.471422 4.146293 2.194015 2.264613 0.000000 3.196463 6.096121 1.411805 1.417246 2.484139 3.391261 4.350865 0.000000 4.347169 7.501892 1.443773 2.326569 3.615079 4.035730 4.619454 2.341341 0.000000 5.029742 7.113168 2.326247 1.432655 3.823282 4.670102 4.782386 2.285146 1.533905 0.000000 3.458913 6.795467 2.431415 2.381533 1.447907 2.448516 3.604903 1.541060 3.508059 3.556364 0.000000 2.771247 4.558549 2.431723 2.438186 3.824931 4.699022 5.821677 1.538508 3.358807 3.128335 2.526284 0.000000 5.311721 8.976721 2.438621 3.219471 3.588381 3.666274 3.882965 3.369925 1.525026 2.572223 4.059399 4.667587 0.000000 5.195033 9.552707 2.927169 4.424752 4.063055 3.619823 4.355987 4.147027 2.541645 3.924307 4.603882 5.358185 1.529406 0.000000 1.757456 4.013290 3.008695 3.756201 4.586351 5.179560 6.704571 2.592456 4.144813 4.291216 3.256822 1.402140 5.426594 5.784729 0.000000 4.041007 4.012708 3.575419 2.745096 4.728509 5.796894 6.561210 2.531901 4.139993 3.401828 3.475648 1.398130 5.503411 6.427453 2.391943 0.000000 2.683649 2.717545 4.337470 4.864731 5.904601 6.534293 8.037838 3.871660 5.344322 5.341542 4.517064 2.439217 6.711669 7.084686 1.393570 2.772957 0.000000 4.540627 2.726822 4.753878 4.126764 6.017003 7.038871 7.916483 3.832885 5.341399 4.650236 4.680192 2.442052 6.774570 7.624109 2.785316 1.390432 2.418942 0.000000 5.769165 9.078372 3.728358 3.024494 1.352500 2.214120 1.320571 3.277961 4.019602 3.922735 2.528381 4.677835 3.722443 4.467117 5.661257 5.316434 6.942463 6.660714 0.000000 3.987088 1.754832 5.044022 4.997506 6.502790 7.340379 8.558359 4.341348 5.836252 5.474212 5.091821 2.803759 7.283985 7.893625 2.400130 2.391306 1.389289 1.389615 7.359650 0.000000 5.895319 10.206297 4.176369 4.537284 2.091151 1.321496 1.363852 4.326833 4.568688 5.120486 3.483970 5.759338 3.800620 3.799045 6.388863 6.738338 7.755426 8.048227 2.096717 8.480283 0.000000 4.450734 7.409632 2.052385 3.205632 4.626834 4.933475 5.661579 3.095069 1.094585 2.185486 4.386779 3.737197 2.163336 2.807611 4.290579 4.475080 5.342699 5.494791 5.107357 5.853695 5.512325 0.000000 6.066800 8.051082 3.229841 2.047975 4.200797 5.043208 4.662413 3.188041 2.208319 1.089709 4.229026 4.139973 2.669534 4.178830 5.356761 4.267103 6.396852 5.506520 3.945451 6.444879 5.223726 2.850531 0.000000 5.144423 6.451279 2.875209 2.082586 4.732640 5.610947 5.851192 2.762258 2.192738 1.096002 4.205337 3.057359 3.459529 4.704952 4.153375 3.026273 4.975854 4.073581 4.921465 4.927296 6.164159 2.372776 1.788991 0.000000 2.760491 6.672281 2.719005 3.326612 2.056226 2.518152 4.217595 2.166181 4.037169 4.362223 1.086878 2.757432 4.590692 4.814784 2.991783 3.903523 4.225845 4.922174 3.341359 5.038647 3.765082 4.769865 5.136081 4.926135 0.000000 4.116918 6.603244 3.351602 2.619257 2.082900 3.249652 3.991028 2.149593 4.304073 3.997749 1.091422 2.734560 4.922060 5.618395 3.576633 3.299077 4.634182 4.422476 2.775734 4.974450 4.126046 5.192112 4.586762 4.542074 1.777010 0.000000 5.585638 9.235191 2.727752 2.972530 2.871863 3.047654 2.836317 3.283957 2.145358 2.731129 3.633912 4.752344 1.093924 2.165649 5.643999 5.539359 6.975276 6.889613 2.740721 7.499449 2.967407 3.057026 2.654672 3.784065 4.293675 4.401595 0.000000 6.266776 9.583543 3.365552 3.797568 4.538782 4.670464 4.519227 4.220626 2.131316 2.842222 5.028007 5.432366 1.097143 2.171007 6.259585 6.097359 7.474410 7.337357 4.446170 7.934637 4.620186 2.466776 2.600959 3.605624 5.635445 5.806713 1.760218 0.000000 4.425422 9.147734 2.603513 4.367652 3.511920 2.878640 4.138914 3.784609 2.795280 4.182422 3.996072 4.959471 2.163929 1.090893 5.231732 6.166492 6.560425 7.335703 4.190547 7.487741 3.325276 3.172433 4.620996 4.967125 4.011772 5.063939 2.513673 3.074151 0.000000 5.282589 9.529270 3.292691 4.993169 4.987563 4.574371 5.441851 4.648973 2.809827 4.281570 5.320250 5.644402 2.178751 1.094958 5.919089 6.703080 7.117553 7.788888 5.477214 7.953868 4.864455 2.632514 4.612052 4.859552 5.447010 6.349200 3.080927 2.526648 1.772783 0.000000 6.156712 10.618324 3.928118 5.202261 4.516411 3.894511 4.295524 5.043550 3.488481 4.732681 5.312824 6.346922 2.172014 1.092692 6.811030 7.395971 8.133374 8.633961 4.717183 8.943510 3.726652 3.802154 4.791657 5.585974 5.542220 6.295997 2.500805 2.515554 1.769341 1.769423 0.000000 4.902656 4.868662 3.818374 2.322317 4.646133 5.843979 6.223275 2.684867 4.104141 3.020408 3.599063 2.134292 5.354975 6.479595 3.369869 1.082223 3.855157 2.142157 4.958912 3.373613 6.613621 4.569279 3.676084 2.693551 4.281439 3.296950 5.273163 5.834599 6.340145 6.844535 7.372934 0.000000 2.790006 2.859922 5.030897 5.839749 6.621810 7.095072 8.780985 4.741015 6.096819 6.269532 5.269713 3.415018 7.412413 7.601952 2.150291 3.854047 1.081108 3.399544 7.750829 2.152036 8.365619 6.002844 7.344171 5.917679 4.795312 5.452009 7.732526 8.203986 7.008521 7.552420 8.645332 4.936232 0.000000 5.622269 2.870998 5.662429 4.729036 6.803179 7.909337 8.587606 4.688283 6.095327 5.204131 5.520422 3.421248 7.516720 8.480875 3.867278 2.156393 3.398540 1.081968 7.303347 2.150289 8.847098 6.244129 5.930438 4.533461 5.860020 5.134486 7.598888 7.984725 8.263912 8.651390 9.471156 2.480203 4.292689 0.000000 6.220831 8.881394 4.105920 2.757435 2.136342 3.238829 2.149589 3.390236 4.248354 3.745163 2.854416 4.652311 4.149792 5.157977 5.806294 5.007716 6.990178 6.334589 1.077974 7.202875 3.154675 5.334372 3.636868 4.658780 3.834523 2.767206 3.199617 4.721917 5.003611 6.109783 5.466937 4.461844 7.889813 6.841682 0.000000 6.531826 11.117260 4.945948 5.537961 3.131529 2.099750 2.154593 5.279190 5.278117 5.992007 4.470458 6.696889 4.314006 3.992640 7.221101 7.739882 8.592719 9.036937 3.137783 9.400448 1.079119 6.130562 6.056779 7.040938 4.609553 5.153615 3.589297 5.056274 3.536686 5.018975 3.662903 7.651611 9.129370 9.865448 4.167402 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5526090 0.1459259 0.1433289 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= 7.59D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 581 580 580 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91764701503 -1777.91764702 1 1.772275215126e+03 -8.233497653870e+03 2.659127706333e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.17% 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= 2.52D+02 6.99D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 6.07D+01 1.10D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 5.65D-01 5.25D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 3.00D-03 3.91D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 8.15D-06 2.80D-04. 102 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.66D-08 1.23D-05. 45 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.33D-11 3.32D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.11D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 690 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.493 8.866 197.514 5.997 10.157 154.060 375.706 8.778 339.923 6.290 28.502 230.657 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT73289.800S Tue Aug 31 22:24:27 2021 -7.49994108e-01 -1.09027641e+00 4.35127234e-01 2.82492709e+02 8.86625286e+00 1.97513969e+02 5.99655149e+00 1.01567950e+01 1.54060296e+02 -1.2628 0.0012 0.0020 0.0021 3.1834 3.9791 30.5039 44.7802 57.9555 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 30.5025 44.7800 57.9552 72.3706 75.6655 93.5330 97.2561 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228.9785037|-62.9401173|210.6507998|-4.75687|-14.2274006|194.4376703 -0.000007928 0.000002000 0.000004699 0.000000457 -0.000000363 -0.000000232 -0.000025787 -0.000027141 -0.000022193 0.000020304 -0.000004294 -0.000009663 0.000001125 0.000015402 -0.000041940 -0.000010128 -0.000038767 0.000029776 0.000020817 0.000002108 -0.000017164 0.000008110 0.000018136 0.000038185 0.000023543 0.000016106 -0.000018440 -0.000002103 -0.000016133 0.000012252 0.000017173 0.000004207 0.000003062 -0.000000960 0.000002882 -0.000012990 -0.000015348 0.000004058 0.000013018 -0.000000936 0.000003121 -0.000007766 -0.000002090 0.000001082 0.000012347 -0.000004787 -0.000001037 -0.000002439 -0.000000334 -0.000000701 -0.000001558 0.000001107 0.000000325 0.000000896 -0.000014433 -0.000000076 -0.000001306 -0.000006981 0.000005867 0.000001957 -0.000012530 0.000014645 0.000014925 -0.000002240 -0.000002488 0.000002744 0.000002146 0.000008948 -0.000003338 0.000000066 0.000005404 -0.000003756 0.000005755 0.000002026 0.000000424 -0.000012386 -0.000008239 0.000007337 0.000007420 0.000002745 0.000000421 0.000006426 0.000000464 -0.000001205 -0.000000710 -0.000000939 0.000004208 0.000001090 -0.000000399 0.000002094 0.000001430 -0.000004325 0.000000377 -0.000001775 0.000001498 0.000000415 -0.000000274 -0.000000586 0.000000651 0.000000686 -0.000000773 -0.000001767 0.000002665 -0.000006043 -0.000002559 0.000001408 0.000001282 -0.000001475 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=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF37/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 CONF37 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 2024.2230062376 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 -0.0459208417 0.000000 5.382742 0.000000 3.020135 6.754691 0.000000 4.585402 6.701635 2.266980 0.000000 4.496036 8.222932 2.880304 2.844629 0.000000 4.612476 9.043034 3.277760 3.960423 1.359218 0.000000 6.555220 10.291434 4.471422 4.146293 2.194015 2.264613 0.000000 3.196463 6.096121 1.411805 1.417246 2.484139 3.391261 4.350865 0.000000 4.347169 7.501892 1.443773 2.326569 3.615079 4.035730 4.619454 2.341341 0.000000 5.029742 7.113168 2.326247 1.432655 3.823282 4.670102 4.782386 2.285146 1.533905 0.000000 3.458913 6.795467 2.431415 2.381533 1.447907 2.448516 3.604903 1.541060 3.508059 3.556364 0.000000 2.771247 4.558549 2.431723 2.438186 3.824931 4.699022 5.821677 1.538508 3.358807 3.128335 2.526284 0.000000 5.311721 8.976721 2.438621 3.219471 3.588381 3.666274 3.882965 3.369925 1.525026 2.572223 4.059399 4.667587 0.000000 5.195033 9.552707 2.927169 4.424752 4.063055 3.619823 4.355987 4.147027 2.541645 3.924307 4.603882 5.358185 1.529406 0.000000 1.757456 4.013290 3.008695 3.756201 4.586351 5.179560 6.704571 2.592456 4.144813 4.291216 3.256822 1.402140 5.426594 5.784729 0.000000 4.041007 4.012708 3.575419 2.745096 4.728509 5.796894 6.561210 2.531901 4.139993 3.401828 3.475648 1.398130 5.503411 6.427453 2.391943 0.000000 2.683649 2.717545 4.337470 4.864731 5.904601 6.534293 8.037838 3.871660 5.344322 5.341542 4.517064 2.439217 6.711669 7.084686 1.393570 2.772957 0.000000 4.540627 2.726822 4.753878 4.126764 6.017003 7.038871 7.916483 3.832885 5.341399 4.650236 4.680192 2.442052 6.774570 7.624109 2.785316 1.390432 2.418942 0.000000 5.769165 9.078372 3.728358 3.024494 1.352500 2.214120 1.320571 3.277961 4.019602 3.922735 2.528381 4.677835 3.722443 4.467117 5.661257 5.316434 6.942463 6.660714 0.000000 3.987088 1.754832 5.044022 4.997506 6.502790 7.340379 8.558359 4.341348 5.836252 5.474212 5.091821 2.803759 7.283985 7.893625 2.400130 2.391306 1.389289 1.389615 7.359650 0.000000 5.895319 10.206297 4.176369 4.537284 2.091151 1.321496 1.363852 4.326833 4.568688 5.120486 3.483970 5.759338 3.800620 3.799045 6.388863 6.738338 7.755426 8.048227 2.096717 8.480283 0.000000 4.450734 7.409632 2.052385 3.205632 4.626834 4.933475 5.661579 3.095069 1.094585 2.185486 4.386779 3.737197 2.163336 2.807611 4.290579 4.475080 5.342699 5.494791 5.107357 5.853695 5.512325 0.000000 6.066800 8.051082 3.229841 2.047975 4.200797 5.043208 4.662413 3.188041 2.208319 1.089709 4.229026 4.139973 2.669534 4.178830 5.356761 4.267103 6.396852 5.506520 3.945451 6.444879 5.223726 2.850531 0.000000 5.144423 6.451279 2.875209 2.082586 4.732640 5.610947 5.851192 2.762258 2.192738 1.096002 4.205337 3.057359 3.459529 4.704952 4.153375 3.026273 4.975854 4.073581 4.921465 4.927296 6.164159 2.372776 1.788991 0.000000 2.760491 6.672281 2.719005 3.326612 2.056226 2.518152 4.217595 2.166181 4.037169 4.362223 1.086878 2.757432 4.590692 4.814784 2.991783 3.903523 4.225845 4.922174 3.341359 5.038647 3.765082 4.769865 5.136081 4.926135 0.000000 4.116918 6.603244 3.351602 2.619257 2.082900 3.249652 3.991028 2.149593 4.304073 3.997749 1.091422 2.734560 4.922060 5.618395 3.576633 3.299077 4.634182 4.422476 2.775734 4.974450 4.126046 5.192112 4.586762 4.542074 1.777010 0.000000 5.585638 9.235191 2.727752 2.972530 2.871863 3.047654 2.836317 3.283957 2.145358 2.731129 3.633912 4.752344 1.093924 2.165649 5.643999 5.539359 6.975276 6.889613 2.740721 7.499449 2.967407 3.057026 2.654672 3.784065 4.293675 4.401595 0.000000 6.266776 9.583543 3.365552 3.797568 4.538782 4.670464 4.519227 4.220626 2.131316 2.842222 5.028007 5.432366 1.097143 2.171007 6.259585 6.097359 7.474410 7.337357 4.446170 7.934637 4.620186 2.466776 2.600959 3.605624 5.635445 5.806713 1.760218 0.000000 4.425422 9.147734 2.603513 4.367652 3.511920 2.878640 4.138914 3.784609 2.795280 4.182422 3.996072 4.959471 2.163929 1.090893 5.231732 6.166492 6.560425 7.335703 4.190547 7.487741 3.325276 3.172433 4.620996 4.967125 4.011772 5.063939 2.513673 3.074151 0.000000 5.282589 9.529270 3.292691 4.993169 4.987563 4.574371 5.441851 4.648973 2.809827 4.281570 5.320250 5.644402 2.178751 1.094958 5.919089 6.703080 7.117553 7.788888 5.477214 7.953868 4.864455 2.632514 4.612052 4.859552 5.447010 6.349200 3.080927 2.526648 1.772783 0.000000 6.156712 10.618324 3.928118 5.202261 4.516411 3.894511 4.295524 5.043550 3.488481 4.732681 5.312824 6.346922 2.172014 1.092692 6.811030 7.395971 8.133374 8.633961 4.717183 8.943510 3.726652 3.802154 4.791657 5.585974 5.542220 6.295997 2.500805 2.515554 1.769341 1.769423 0.000000 4.902656 4.868662 3.818374 2.322317 4.646133 5.843979 6.223275 2.684867 4.104141 3.020408 3.599063 2.134292 5.354975 6.479595 3.369869 1.082223 3.855157 2.142157 4.958912 3.373613 6.613621 4.569279 3.676084 2.693551 4.281439 3.296950 5.273163 5.834599 6.340145 6.844535 7.372934 0.000000 2.790006 2.859922 5.030897 5.839749 6.621810 7.095072 8.780985 4.741015 6.096819 6.269532 5.269713 3.415018 7.412413 7.601952 2.150291 3.854047 1.081108 3.399544 7.750829 2.152036 8.365619 6.002844 7.344171 5.917679 4.795312 5.452009 7.732526 8.203986 7.008521 7.552420 8.645332 4.936232 0.000000 5.622269 2.870998 5.662429 4.729036 6.803179 7.909337 8.587606 4.688283 6.095327 5.204131 5.520422 3.421248 7.516720 8.480875 3.867278 2.156393 3.398540 1.081968 7.303347 2.150289 8.847098 6.244129 5.930438 4.533461 5.860020 5.134486 7.598888 7.984725 8.263912 8.651390 9.471156 2.480203 4.292689 0.000000 6.220831 8.881394 4.105920 2.757435 2.136342 3.238829 2.149589 3.390236 4.248354 3.745163 2.854416 4.652311 4.149792 5.157977 5.806294 5.007716 6.990178 6.334589 1.077974 7.202875 3.154675 5.334372 3.636868 4.658780 3.834523 2.767206 3.199617 4.721917 5.003611 6.109783 5.466937 4.461844 7.889813 6.841682 0.000000 6.531826 11.117260 4.945948 5.537961 3.131529 2.099750 2.154593 5.279190 5.278117 5.992007 4.470458 6.696889 4.314006 3.992640 7.221101 7.739882 8.592719 9.036937 3.137783 9.400448 1.079119 6.130562 6.056779 7.040938 4.609553 5.153615 3.589297 5.056274 3.536686 5.018975 3.662903 7.651611 9.129370 9.865448 4.167402 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5526090 0.1459259 0.1433289 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= 7.59D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 581 580 580 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91764701509 -1777.91764701489 0.000000000197 -1777.91764701501 -0.000000000122 -1777.91764702 3 1.772275214431e+03 -8.233497653081e+03 2.659127706239e+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. PT1591.400S Tue Aug 31 22:25:38 2021 GINC-BELVIS16 PAULAPLA 31-Aug-2021 0 Wavefunction etaconazole_RS CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.917647 RMSD=5.694e-10 Dipole=-0.0068207,-1.2155432,0.6803967 Quadrupole=1.923511,-5.1291053,3.2055943,8.8889941,2.7678292,-4.217864 PG=C01 [X(C14H15Cl2N3O2)] 0 1.1849899857 0.0611971699 -2.3540770265 0 4.3282125397 -3.6611823692 -0.0654195001 0 -1.2799792467 0.0642047818 -0.6090460835 0 -1.0576696162 -0.0579736752 1.6436963726 0 -0.9310257336 2.6157641524 0.6808863987 0 -1.3972533877 3.3315887515 -0.3763276124 0 -2.6029445212 3.7863696434 1.4859168716 0 -0.351930256 0.2116494517 0.4446040363 0 -2.4949572711 -0.5435330692 -0.1202080483 0 -2.1112145809 -0.9671592318 1.303219895 0 0.1512146393 1.665722594 0.530517025 0 0.8343515963 -0.7526304363 0.2716695571 0 -3.6524095316 0.4466903373 -0.1941367111 0 -3.8708791707 0.9923595614 -1.6060851448 0 1.5569051222 -0.8877307632 -0.922341197 0 1.2436420816 -1.5275417586 1.3610554483 0 2.6249414006 -1.7763499216 -1.0304703521 0 2.3058423829 -2.4210220331 1.2790438131 0 -1.6676105958 2.9013025247 1.7786867556 0 2.9861071902 -2.5391296462 0.0730915811 0 -2.3938543984 4.015566313 0.1578198975 0 -2.6981808662 -1.4122322535 -0.7543828412 0 -2.9134627792 -0.8339347712 2.0285572188 0 -1.7454713289 -1.9997562579 1.3377993932 0 0.6904013051 1.9234744795 -0.3773075982 0 0.8248911818 1.7447590888 1.3855702984 0 -3.4607711513 1.2681230081 0.5024216159 0 -4.5536472365 -0.0687217988 0.1606084961 0 -2.9764020529 1.512244059 -1.9520320723 0 -4.0959629436 0.1854665515 -2.3112051072 0 -4.7051021577 1.6978613704 -1.6238405236 0 0.7055044733 -1.4222953472 2.2940815435 0 3.164149525 -1.8660499938 -1.9632103605 0 2.6005846387 -3.0143383948 2.1344724273 0 -1.4895410988 2.4371421492 2.7351770354 0 -2.9867448654 4.7027210142 -0.4259583188 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/CONF37/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 CONF37 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 2024.2230062376 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 -0.0459208417 0.000000 5.382742 0.000000 3.020135 6.754691 0.000000 4.585402 6.701635 2.266980 0.000000 4.496036 8.222932 2.880304 2.844629 0.000000 4.612476 9.043034 3.277760 3.960423 1.359218 0.000000 6.555220 10.291434 4.471422 4.146293 2.194015 2.264613 0.000000 3.196463 6.096121 1.411805 1.417246 2.484139 3.391261 4.350865 0.000000 4.347169 7.501892 1.443773 2.326569 3.615079 4.035730 4.619454 2.341341 0.000000 5.029742 7.113168 2.326247 1.432655 3.823282 4.670102 4.782386 2.285146 1.533905 0.000000 3.458913 6.795467 2.431415 2.381533 1.447907 2.448516 3.604903 1.541060 3.508059 3.556364 0.000000 2.771247 4.558549 2.431723 2.438186 3.824931 4.699022 5.821677 1.538508 3.358807 3.128335 2.526284 0.000000 5.311721 8.976721 2.438621 3.219471 3.588381 3.666274 3.882965 3.369925 1.525026 2.572223 4.059399 4.667587 0.000000 5.195033 9.552707 2.927169 4.424752 4.063055 3.619823 4.355987 4.147027 2.541645 3.924307 4.603882 5.358185 1.529406 0.000000 1.757456 4.013290 3.008695 3.756201 4.586351 5.179560 6.704571 2.592456 4.144813 4.291216 3.256822 1.402140 5.426594 5.784729 0.000000 4.041007 4.012708 3.575419 2.745096 4.728509 5.796894 6.561210 2.531901 4.139993 3.401828 3.475648 1.398130 5.503411 6.427453 2.391943 0.000000 2.683649 2.717545 4.337470 4.864731 5.904601 6.534293 8.037838 3.871660 5.344322 5.341542 4.517064 2.439217 6.711669 7.084686 1.393570 2.772957 0.000000 4.540627 2.726822 4.753878 4.126764 6.017003 7.038871 7.916483 3.832885 5.341399 4.650236 4.680192 2.442052 6.774570 7.624109 2.785316 1.390432 2.418942 0.000000 5.769165 9.078372 3.728358 3.024494 1.352500 2.214120 1.320571 3.277961 4.019602 3.922735 2.528381 4.677835 3.722443 4.467117 5.661257 5.316434 6.942463 6.660714 0.000000 3.987088 1.754832 5.044022 4.997506 6.502790 7.340379 8.558359 4.341348 5.836252 5.474212 5.091821 2.803759 7.283985 7.893625 2.400130 2.391306 1.389289 1.389615 7.359650 0.000000 5.895319 10.206297 4.176369 4.537284 2.091151 1.321496 1.363852 4.326833 4.568688 5.120486 3.483970 5.759338 3.800620 3.799045 6.388863 6.738338 7.755426 8.048227 2.096717 8.480283 0.000000 4.450734 7.409632 2.052385 3.205632 4.626834 4.933475 5.661579 3.095069 1.094585 2.185486 4.386779 3.737197 2.163336 2.807611 4.290579 4.475080 5.342699 5.494791 5.107357 5.853695 5.512325 0.000000 6.066800 8.051082 3.229841 2.047975 4.200797 5.043208 4.662413 3.188041 2.208319 1.089709 4.229026 4.139973 2.669534 4.178830 5.356761 4.267103 6.396852 5.506520 3.945451 6.444879 5.223726 2.850531 0.000000 5.144423 6.451279 2.875209 2.082586 4.732640 5.610947 5.851192 2.762258 2.192738 1.096002 4.205337 3.057359 3.459529 4.704952 4.153375 3.026273 4.975854 4.073581 4.921465 4.927296 6.164159 2.372776 1.788991 0.000000 2.760491 6.672281 2.719005 3.326612 2.056226 2.518152 4.217595 2.166181 4.037169 4.362223 1.086878 2.757432 4.590692 4.814784 2.991783 3.903523 4.225845 4.922174 3.341359 5.038647 3.765082 4.769865 5.136081 4.926135 0.000000 4.116918 6.603244 3.351602 2.619257 2.082900 3.249652 3.991028 2.149593 4.304073 3.997749 1.091422 2.734560 4.922060 5.618395 3.576633 3.299077 4.634182 4.422476 2.775734 4.974450 4.126046 5.192112 4.586762 4.542074 1.777010 0.000000 5.585638 9.235191 2.727752 2.972530 2.871863 3.047654 2.836317 3.283957 2.145358 2.731129 3.633912 4.752344 1.093924 2.165649 5.643999 5.539359 6.975276 6.889613 2.740721 7.499449 2.967407 3.057026 2.654672 3.784065 4.293675 4.401595 0.000000 6.266776 9.583543 3.365552 3.797568 4.538782 4.670464 4.519227 4.220626 2.131316 2.842222 5.028007 5.432366 1.097143 2.171007 6.259585 6.097359 7.474410 7.337357 4.446170 7.934637 4.620186 2.466776 2.600959 3.605624 5.635445 5.806713 1.760218 0.000000 4.425422 9.147734 2.603513 4.367652 3.511920 2.878640 4.138914 3.784609 2.795280 4.182422 3.996072 4.959471 2.163929 1.090893 5.231732 6.166492 6.560425 7.335703 4.190547 7.487741 3.325276 3.172433 4.620996 4.967125 4.011772 5.063939 2.513673 3.074151 0.000000 5.282589 9.529270 3.292691 4.993169 4.987563 4.574371 5.441851 4.648973 2.809827 4.281570 5.320250 5.644402 2.178751 1.094958 5.919089 6.703080 7.117553 7.788888 5.477214 7.953868 4.864455 2.632514 4.612052 4.859552 5.447010 6.349200 3.080927 2.526648 1.772783 0.000000 6.156712 10.618324 3.928118 5.202261 4.516411 3.894511 4.295524 5.043550 3.488481 4.732681 5.312824 6.346922 2.172014 1.092692 6.811030 7.395971 8.133374 8.633961 4.717183 8.943510 3.726652 3.802154 4.791657 5.585974 5.542220 6.295997 2.500805 2.515554 1.769341 1.769423 0.000000 4.902656 4.868662 3.818374 2.322317 4.646133 5.843979 6.223275 2.684867 4.104141 3.020408 3.599063 2.134292 5.354975 6.479595 3.369869 1.082223 3.855157 2.142157 4.958912 3.373613 6.613621 4.569279 3.676084 2.693551 4.281439 3.296950 5.273163 5.834599 6.340145 6.844535 7.372934 0.000000 2.790006 2.859922 5.030897 5.839749 6.621810 7.095072 8.780985 4.741015 6.096819 6.269532 5.269713 3.415018 7.412413 7.601952 2.150291 3.854047 1.081108 3.399544 7.750829 2.152036 8.365619 6.002844 7.344171 5.917679 4.795312 5.452009 7.732526 8.203986 7.008521 7.552420 8.645332 4.936232 0.000000 5.622269 2.870998 5.662429 4.729036 6.803179 7.909337 8.587606 4.688283 6.095327 5.204131 5.520422 3.421248 7.516720 8.480875 3.867278 2.156393 3.398540 1.081968 7.303347 2.150289 8.847098 6.244129 5.930438 4.533461 5.860020 5.134486 7.598888 7.984725 8.263912 8.651390 9.471156 2.480203 4.292689 0.000000 6.220831 8.881394 4.105920 2.757435 2.136342 3.238829 2.149589 3.390236 4.248354 3.745163 2.854416 4.652311 4.149792 5.157977 5.806294 5.007716 6.990178 6.334589 1.077974 7.202875 3.154675 5.334372 3.636868 4.658780 3.834523 2.767206 3.199617 4.721917 5.003611 6.109783 5.466937 4.461844 7.889813 6.841682 0.000000 6.531826 11.117260 4.945948 5.537961 3.131529 2.099750 2.154593 5.279190 5.278117 5.992007 4.470458 6.696889 4.314006 3.992640 7.221101 7.739882 8.592719 9.036937 3.137783 9.400448 1.079119 6.130562 6.056779 7.040938 4.609553 5.153615 3.589297 5.056274 3.536686 5.018975 3.662903 7.651611 9.129370 9.865448 4.167402 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5526090 0.1459259 0.1433289 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= 7.59D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 581 580 580 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91764701509 -1777.91764701493 0.000000000163 -1777.91764701505 -0.000000000124 -1777.91764702 3 1.772275214431e+03 -8.233497653081e+03 2.659127706239e+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 4.9536 250.29 0.0058 0.000 83 86 0.35160 83 87 0.19857 85 86 -0.30487 85 87 0.46350 -1777.73560453 2 Singlet-A 5.3743 230.70 0.0086 0.000 81 86 -0.23673 82 86 0.12838 84 86 0.62337 85 86 0.13078 3 Singlet-A 5.4536 227.34 0.0883 0.000 83 86 0.20351 83 87 -0.25645 84 86 -0.11434 84 87 0.26938 85 86 0.44348 85 87 0.31345 4 Singlet-A 5.4631 226.95 0.0411 0.000 81 87 -0.22281 82 87 0.12223 83 86 -0.10156 84 87 0.57208 85 86 -0.29729 5 Singlet-A 5.7028 217.41 0.0058 0.000 79 86 0.11377 81 86 0.47383 82 86 -0.34357 83 86 0.18892 83 87 0.10669 84 86 0.28186 6 Singlet-A 5.7650 215.06 0.0024 0.000 79 87 0.10394 81 87 0.46347 82 87 -0.31976 83 86 -0.10666 83 87 0.26319 84 87 0.25604 85 87 0.12999 7 Singlet-A 5.8420 212.23 0.0014 0.000 81 86 0.35779 81 89 -0.11506 82 86 0.49973 82 88 -0.13023 82 89 -0.23906 82 90 0.10194 8 Singlet-A 5.8551 211.75 0.0015 0.000 84 88 -0.12068 85 88 0.63839 85 89 -0.17306 85 90 0.15194 9 Singlet-A 5.9910 206.95 0.0020 0.000 81 87 0.37818 82 87 0.58761 10 Singlet-A 6.0228 205.86 0.3592 0.000 79 86 0.22196 80 86 0.38967 81 86 0.10747 83 86 -0.24204 83 87 -0.30777 85 86 -0.14946 85 87 0.22891 85 89 0.10877 PT34390.100S Tue Aug 31 22:49:54 2021 GINC-BELVIS16 PAULAPLA 31-Aug-2021 0 Electronic spectrum etaconazole_RS CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.917647 RMSD=5.558e-10 PG=C01 [X(C14H15Cl2N3O2)] 0 1.1849899857 0.0611971699 -2.3540770265 0 4.3282125397 -3.6611823692 -0.0654195001 0 -1.2799792467 0.0642047818 -0.6090460835 0 -1.0576696162 -0.0579736752 1.6436963726 0 -0.9310257336 2.6157641524 0.6808863987 0 -1.3972533877 3.3315887515 -0.3763276124 0 -2.6029445212 3.7863696434 1.4859168716 0 -0.351930256 0.2116494517 0.4446040363 0 -2.4949572711 -0.5435330692 -0.1202080483 0 -2.1112145809 -0.9671592318 1.303219895 0 0.1512146393 1.665722594 0.530517025 0 0.8343515963 -0.7526304363 0.2716695571 0 -3.6524095316 0.4466903373 -0.1941367111 0 -3.8708791707 0.9923595614 -1.6060851448 0 1.5569051222 -0.8877307632 -0.922341197 0 1.2436420816 -1.5275417586 1.3610554483 0 2.6249414006 -1.7763499216 -1.0304703521 0 2.3058423829 -2.4210220331 1.2790438131 0 -1.6676105958 2.9013025247 1.7786867556 0 2.9861071902 -2.5391296462 0.0730915811 0 -2.3938543984 4.015566313 0.1578198975 0 -2.6981808662 -1.4122322535 -0.7543828412 0 -2.9134627792 -0.8339347712 2.0285572188 0 -1.7454713289 -1.9997562579 1.3377993932 0 0.6904013051 1.9234744795 -0.3773075982 0 0.8248911818 1.7447590888 1.3855702984 0 -3.4607711513 1.2681230081 0.5024216159 0 -4.5536472365 -0.0687217988 0.1606084961 0 -2.9764020529 1.512244059 -1.9520320723 0 -4.0959629436 0.1854665515 -2.3112051072 0 -4.7051021577 1.6978613704 -1.6238405236 0 0.7055044733 -1.4222953472 2.2940815435 0 3.164149525 -1.8660499938 -1.9632103605 0 2.6005846387 -3.0143383948 2.1344724273 0 -1.4895410988 2.4371421492 2.7351770354 0 -2.9867448654 4.7027210142 -0.4259583188 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/CONF37/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 CONF37 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 2024.2230062376 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 -0.0459208417 0.000000 5.382742 0.000000 3.020135 6.754691 0.000000 4.585402 6.701635 2.266980 0.000000 4.496036 8.222932 2.880304 2.844629 0.000000 4.612476 9.043034 3.277760 3.960423 1.359218 0.000000 6.555220 10.291434 4.471422 4.146293 2.194015 2.264613 0.000000 3.196463 6.096121 1.411805 1.417246 2.484139 3.391261 4.350865 0.000000 4.347169 7.501892 1.443773 2.326569 3.615079 4.035730 4.619454 2.341341 0.000000 5.029742 7.113168 2.326247 1.432655 3.823282 4.670102 4.782386 2.285146 1.533905 0.000000 3.458913 6.795467 2.431415 2.381533 1.447907 2.448516 3.604903 1.541060 3.508059 3.556364 0.000000 2.771247 4.558549 2.431723 2.438186 3.824931 4.699022 5.821677 1.538508 3.358807 3.128335 2.526284 0.000000 5.311721 8.976721 2.438621 3.219471 3.588381 3.666274 3.882965 3.369925 1.525026 2.572223 4.059399 4.667587 0.000000 5.195033 9.552707 2.927169 4.424752 4.063055 3.619823 4.355987 4.147027 2.541645 3.924307 4.603882 5.358185 1.529406 0.000000 1.757456 4.013290 3.008695 3.756201 4.586351 5.179560 6.704571 2.592456 4.144813 4.291216 3.256822 1.402140 5.426594 5.784729 0.000000 4.041007 4.012708 3.575419 2.745096 4.728509 5.796894 6.561210 2.531901 4.139993 3.401828 3.475648 1.398130 5.503411 6.427453 2.391943 0.000000 2.683649 2.717545 4.337470 4.864731 5.904601 6.534293 8.037838 3.871660 5.344322 5.341542 4.517064 2.439217 6.711669 7.084686 1.393570 2.772957 0.000000 4.540627 2.726822 4.753878 4.126764 6.017003 7.038871 7.916483 3.832885 5.341399 4.650236 4.680192 2.442052 6.774570 7.624109 2.785316 1.390432 2.418942 0.000000 5.769165 9.078372 3.728358 3.024494 1.352500 2.214120 1.320571 3.277961 4.019602 3.922735 2.528381 4.677835 3.722443 4.467117 5.661257 5.316434 6.942463 6.660714 0.000000 3.987088 1.754832 5.044022 4.997506 6.502790 7.340379 8.558359 4.341348 5.836252 5.474212 5.091821 2.803759 7.283985 7.893625 2.400130 2.391306 1.389289 1.389615 7.359650 0.000000 5.895319 10.206297 4.176369 4.537284 2.091151 1.321496 1.363852 4.326833 4.568688 5.120486 3.483970 5.759338 3.800620 3.799045 6.388863 6.738338 7.755426 8.048227 2.096717 8.480283 0.000000 4.450734 7.409632 2.052385 3.205632 4.626834 4.933475 5.661579 3.095069 1.094585 2.185486 4.386779 3.737197 2.163336 2.807611 4.290579 4.475080 5.342699 5.494791 5.107357 5.853695 5.512325 0.000000 6.066800 8.051082 3.229841 2.047975 4.200797 5.043208 4.662413 3.188041 2.208319 1.089709 4.229026 4.139973 2.669534 4.178830 5.356761 4.267103 6.396852 5.506520 3.945451 6.444879 5.223726 2.850531 0.000000 5.144423 6.451279 2.875209 2.082586 4.732640 5.610947 5.851192 2.762258 2.192738 1.096002 4.205337 3.057359 3.459529 4.704952 4.153375 3.026273 4.975854 4.073581 4.921465 4.927296 6.164159 2.372776 1.788991 0.000000 2.760491 6.672281 2.719005 3.326612 2.056226 2.518152 4.217595 2.166181 4.037169 4.362223 1.086878 2.757432 4.590692 4.814784 2.991783 3.903523 4.225845 4.922174 3.341359 5.038647 3.765082 4.769865 5.136081 4.926135 0.000000 4.116918 6.603244 3.351602 2.619257 2.082900 3.249652 3.991028 2.149593 4.304073 3.997749 1.091422 2.734560 4.922060 5.618395 3.576633 3.299077 4.634182 4.422476 2.775734 4.974450 4.126046 5.192112 4.586762 4.542074 1.777010 0.000000 5.585638 9.235191 2.727752 2.972530 2.871863 3.047654 2.836317 3.283957 2.145358 2.731129 3.633912 4.752344 1.093924 2.165649 5.643999 5.539359 6.975276 6.889613 2.740721 7.499449 2.967407 3.057026 2.654672 3.784065 4.293675 4.401595 0.000000 6.266776 9.583543 3.365552 3.797568 4.538782 4.670464 4.519227 4.220626 2.131316 2.842222 5.028007 5.432366 1.097143 2.171007 6.259585 6.097359 7.474410 7.337357 4.446170 7.934637 4.620186 2.466776 2.600959 3.605624 5.635445 5.806713 1.760218 0.000000 4.425422 9.147734 2.603513 4.367652 3.511920 2.878640 4.138914 3.784609 2.795280 4.182422 3.996072 4.959471 2.163929 1.090893 5.231732 6.166492 6.560425 7.335703 4.190547 7.487741 3.325276 3.172433 4.620996 4.967125 4.011772 5.063939 2.513673 3.074151 0.000000 5.282589 9.529270 3.292691 4.993169 4.987563 4.574371 5.441851 4.648973 2.809827 4.281570 5.320250 5.644402 2.178751 1.094958 5.919089 6.703080 7.117553 7.788888 5.477214 7.953868 4.864455 2.632514 4.612052 4.859552 5.447010 6.349200 3.080927 2.526648 1.772783 0.000000 6.156712 10.618324 3.928118 5.202261 4.516411 3.894511 4.295524 5.043550 3.488481 4.732681 5.312824 6.346922 2.172014 1.092692 6.811030 7.395971 8.133374 8.633961 4.717183 8.943510 3.726652 3.802154 4.791657 5.585974 5.542220 6.295997 2.500805 2.515554 1.769341 1.769423 0.000000 4.902656 4.868662 3.818374 2.322317 4.646133 5.843979 6.223275 2.684867 4.104141 3.020408 3.599063 2.134292 5.354975 6.479595 3.369869 1.082223 3.855157 2.142157 4.958912 3.373613 6.613621 4.569279 3.676084 2.693551 4.281439 3.296950 5.273163 5.834599 6.340145 6.844535 7.372934 0.000000 2.790006 2.859922 5.030897 5.839749 6.621810 7.095072 8.780985 4.741015 6.096819 6.269532 5.269713 3.415018 7.412413 7.601952 2.150291 3.854047 1.081108 3.399544 7.750829 2.152036 8.365619 6.002844 7.344171 5.917679 4.795312 5.452009 7.732526 8.203986 7.008521 7.552420 8.645332 4.936232 0.000000 5.622269 2.870998 5.662429 4.729036 6.803179 7.909337 8.587606 4.688283 6.095327 5.204131 5.520422 3.421248 7.516720 8.480875 3.867278 2.156393 3.398540 1.081968 7.303347 2.150289 8.847098 6.244129 5.930438 4.533461 5.860020 5.134486 7.598888 7.984725 8.263912 8.651390 9.471156 2.480203 4.292689 0.000000 6.220831 8.881394 4.105920 2.757435 2.136342 3.238829 2.149589 3.390236 4.248354 3.745163 2.854416 4.652311 4.149792 5.157977 5.806294 5.007716 6.990178 6.334589 1.077974 7.202875 3.154675 5.334372 3.636868 4.658780 3.834523 2.767206 3.199617 4.721917 5.003611 6.109783 5.466937 4.461844 7.889813 6.841682 0.000000 6.531826 11.117260 4.945948 5.537961 3.131529 2.099750 2.154593 5.279190 5.278117 5.992007 4.470458 6.696889 4.314006 3.992640 7.221101 7.739882 8.592719 9.036937 3.137783 9.400448 1.079119 6.130562 6.056779 7.040938 4.609553 5.153615 3.589297 5.056274 3.536686 5.018975 3.662903 7.651611 9.129370 9.865448 4.167402 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5526090 0.1459259 0.1433289 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 970 RedAO= T EigKep= 1.05D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 4.94D-07 NBFU= 967 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1073 1073 1073 1073 1073 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.92162963068 -1777.98718269917 -0.065553068489 -1777.98693876276 0.000243936409 -1777.98771155379 -0.000772791029 -1777.98773673640 -0.000025182615 -1777.98774361997 -0.000006883565 -1777.98774473121 -0.000001111242 -1777.98774480426 -0.000000073047 -1777.98774481593 -0.000000011672 -1777.98774481691 -0.000000000976 -1777.98774481707 -0.000000000164 -1777.98774481697 0.000000000102 -1777.98774482 12 1.771958455285e+03 -8.233632343600e+03 2.659509058102e+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. PT32852.900S Tue Aug 31 23:13:21 2021 GINC-BELVIS16 PAULAPLA 31-Aug-2021 0 Single Point etaconazole_RS CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9877448 RMSD=8.828e-09 Dipole=-0.0034792,-1.1744799,0.6640955 Quadrupole=1.7688396,-5.0485161,3.2796765,8.7491248,2.7697923,-4.0234798 PG=C01 [X(C14H15Cl2N3O2)] 0 1.1849899857 0.0611971699 -2.3540770265 0 4.3282125397 -3.6611823692 -0.0654195001 0 -1.2799792467 0.0642047818 -0.6090460835 0 -1.0576696162 -0.0579736752 1.6436963726 0 -0.9310257336 2.6157641524 0.6808863987 0 -1.3972533877 3.3315887515 -0.3763276124 0 -2.6029445212 3.7863696434 1.4859168716 0 -0.351930256 0.2116494517 0.4446040363 0 -2.4949572711 -0.5435330692 -0.1202080483 0 -2.1112145809 -0.9671592318 1.303219895 0 0.1512146393 1.665722594 0.530517025 0 0.8343515963 -0.7526304363 0.2716695571 0 -3.6524095316 0.4466903373 -0.1941367111 0 -3.8708791707 0.9923595614 -1.6060851448 0 1.5569051222 -0.8877307632 -0.922341197 0 1.2436420816 -1.5275417586 1.3610554483 0 2.6249414006 -1.7763499216 -1.0304703521 0 2.3058423829 -2.4210220331 1.2790438131 0 -1.6676105958 2.9013025247 1.7786867556 0 2.9861071902 -2.5391296462 0.0730915811 0 -2.3938543984 4.015566313 0.1578198975 0 -2.6981808662 -1.4122322535 -0.7543828412 0 -2.9134627792 -0.8339347712 2.0285572188 0 -1.7454713289 -1.9997562579 1.3377993932 0 0.6904013051 1.9234744795 -0.3773075982 0 0.8248911818 1.7447590888 1.3855702984 0 -3.4607711513 1.2681230081 0.5024216159 0 -4.5536472365 -0.0687217988 0.1606084961 0 -2.9764020529 1.512244059 -1.9520320723 0 -4.0959629436 0.1854665515 -2.3112051072 0 -4.7051021577 1.6978613704 -1.6238405236 0 0.7055044733 -1.4222953472 2.2940815435 0 3.164149525 -1.8660499938 -1.9632103605 0 2.6005846387 -3.0143383948 2.1344724273 0 -1.4895410988 2.4371421492 2.7351770354 0 -2.9867448654 4.7027210142 -0.4259583188