Gaussian 16 GINC-DEPAZ17 PAULAPLA Optimization etaconazole_RS CONF54 water EM64L-G16RevC.01 28-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 scrf=(smd,Solvent=Water) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615361/Gau-15229.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615361/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF54/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etaconazole_RS CONF54 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7326 1.7267 1.3994 1.4301 1.3949 1.4185 1.3358 1.4389 1.3349 1.3067 1.3088 1.3466 1.5363 1.5294 1.523 1.5194 1.0933 1.0892 1.0949 1.0884 1.0887 1.3948 1.3918 1.5206 1.0924 1.0938 1.0893 1.091 1.0909 1.3868 1.3843 1.0801 1.3835 1.0811 1.3828 1.0806 1.0788 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.819 106.0348 122.3724 109.6267 127.6565 102.2517 101.8579 106.547 109.2913 109.8068 107.7433 112.1741 111.1307 102.1897 110.017 108.5278 114.5486 111.2274 109.9503 102.6533 108.5088 111.182 114.0951 111.841 108.4442 111.7493 108.0905 109.005 110.6627 109.4608 107.7707 123.0388 119.8388 117.0364 112.3965 108.4629 109.6428 109.3381 110.0844 106.7417 110.7329 111.4186 112.188 107.5054 107.1475 107.6189 121.8961 116.1295 121.9671 122.2682 119.4232 118.3086 118.9247 120.2925 120.7827 118.8375 120.1723 120.99 110.6465 123.0548 126.2803 119.1432 119.8937 120.9628 115.6092 121.3512 123.0379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -11.5086 -127.6651 110.1927 -10.4925 111.5854 -128.0776 30.5743 147.763 -89.6119 -36.2481 -157.3388 83.4822 -174.5491 -0.8119 82.1938 -155.8016 -38.9229 -90.349 31.6557 148.5343 0.9545 179.4852 174.2714 -7.1979 0.4437 -179.0955 -0.6245 -179.0968 0.1006 179.6311 -65.2917 174.1941 55.5602 179.3161 58.8018 -59.8321 56.0517 -64.4625 176.9036 -167.7415 15.7331 -49.4685 134.0062 71.2175 -105.3079 28.0595 145.2408 -91.2117 -90.8654 26.316 149.8634 143.6962 -99.1224 24.425 171.6559 50.6463 -65.5611 -73.9221 165.0683 48.861 52.1822 -68.8274 174.9652 1.6779 -177.3 178.2943 -0.6836 177.2979 -2.6647 0.5678 -179.3948 -179.5442 -59.9425 60.7966 -59.0381 60.5636 -178.6973 57.9217 177.5234 -61.7375 -178.6154 1.2327 0.418 -179.7338 -0.1878 179.9371 179.7751 -0.1 179.7787 -0.0081 -0.0687 -179.8554 -179.8896 -0.1045 -0.0156 179.7695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2044.2916448538 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= 2.17D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.60D-07 NBFU= 565 Berny optimization. local minimum Step number 29 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00116 0.00333 0.00527 0.00667 0.01262 0.01462 0.01654 0.01688 0.02224 0.02277 0.02294 0.02300 0.02306 0.02317 0.02442 0.02667 0.02698 0.03729 0.03996 0.04316 0.04709 0.04946 0.05077 0.05203 0.05557 0.05605 0.05652 0.05734 0.06388 0.06560 0.07520 0.07941 0.08271 0.09419 0.09575 0.11058 0.11240 0.12175 0.12455 0.13218 0.15290 0.15696 0.15901 0.15993 0.16002 0.16011 0.16024 0.16064 0.16187 0.16381 0.19106 0.20187 0.21677 0.22202 0.22477 0.23210 0.24479 0.24699 0.24989 0.25127 0.25690 0.27320 0.28790 0.28949 0.30211 0.30431 0.30872 0.32623 0.34209 0.34388 0.34441 0.34548 0.34573 0.34728 0.34750 0.34929 0.35009 0.35133 0.35441 0.35859 0.35919 0.36034 0.36176 0.36217 0.36759 0.38519 0.40063 0.42122 0.42890 0.43859 0.44738 0.45947 0.47973 0.48477 0.49204 0.50414 0.53300 0.55560 0.57577 0.61032 0.64222 -3.94525200e-10 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 3.33689 3.32863 2.67096 2.74739 2.67368 2.72569 2.57569 2.74520 2.54209 2.49575 2.50524 2.57569 2.90658 2.91177 2.92152 2.87199 2.06771 2.05828 2.06508 2.05590 2.05650 2.64705 2.64250 2.89146 2.06818 2.06966 2.06501 2.06812 2.06779 2.63152 2.62666 2.04326 2.62396 2.04338 2.62338 2.04454 2.03804 2.03857 1.87887 1.84587 2.13316 1.91037 2.23069 1.79021 1.79101 1.82810 1.90014 1.93513 1.87206 1.96306 1.95927 1.79975 1.89829 1.89285 2.01267 1.92635 1.92662 1.82215 1.87481 1.91746 1.97606 1.95169 1.91745 1.96471 1.88417 1.90631 1.90815 1.89198 1.90804 2.16411 2.07409 2.04344 1.95654 1.88747 1.89427 1.91775 1.93090 1.87452 1.93119 1.93760 1.94659 1.88368 1.87998 1.88234 2.13523 2.01878 2.12903 2.13565 2.06957 2.07796 2.07052 2.10211 2.11054 2.06730 2.10506 2.11083 1.92734 2.14136 2.21445 2.07486 2.08803 2.12029 2.00567 2.12463 2.15285 -0.60659 -2.60445 1.51506 0.29737 2.44206 -1.74532 0.67438 2.69185 -1.42882 -0.47412 -2.57682 1.62125 -3.02402 -0.01550 1.41317 -2.76231 -0.68931 -1.56940 0.53831 2.61131 0.01821 -3.13166 3.01724 -0.13263 0.00827 -3.12484 -0.01216 3.13814 0.00213 3.13509 -1.26320 2.92608 0.84750 3.05092 0.95703 -1.12156 0.88609 -1.20781 2.99679 -2.91518 0.28786 -0.87480 2.32823 1.23851 -1.84164 0.10811 2.14172 -1.96413 -1.95836 0.07524 2.25258 2.12697 -2.12261 0.05472 3.02515 0.90835 -1.12005 -1.24731 2.91908 0.89068 0.95041 -1.16639 3.08839 0.02280 -3.09985 3.10395 -0.01870 3.10038 -0.03826 0.01600 -3.12264 -3.13606 -1.04495 1.05475 -1.03677 1.05434 -3.12915 1.03009 3.12120 -1.06229 -3.11376 0.02177 0.01008 -3.13758 -0.00470 3.13989 3.13393 -0.00467 3.13848 0.00209 0.00297 -3.13341 -3.14107 -0.00472 -0.00248 3.13386 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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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0.00004 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 3.33690 3.32864 2.67096 2.74740 2.67367 2.72570 2.57570 2.74520 2.54209 2.49575 2.50523 2.57569 2.90658 2.91177 2.92151 2.87199 2.06771 2.05828 2.06508 2.05590 2.05650 2.64704 2.64250 2.89146 2.06818 2.06966 2.06501 2.06812 2.06779 2.63152 2.62666 2.04326 2.62396 2.04338 2.62337 2.04454 2.03804 2.03857 1.87887 1.84588 2.13317 1.91037 2.23068 1.79021 1.79101 1.82812 1.90014 1.93512 1.87206 1.96307 1.95926 1.79975 1.89828 1.89285 2.01268 1.92635 1.92662 1.82215 1.87481 1.91746 1.97605 1.95169 1.91745 1.96470 1.88415 1.90632 1.90815 1.89198 1.90804 2.16411 2.07409 2.04344 1.95654 1.88746 1.89427 1.91775 1.93090 1.87452 1.93119 1.93760 1.94659 1.88368 1.87998 1.88234 2.13523 2.01877 2.12903 2.13565 2.06956 2.07797 2.07051 2.10211 2.11054 2.06730 2.10506 2.11083 1.92734 2.14136 2.21444 2.07485 2.08803 2.12029 2.00568 2.12463 2.15284 -0.60653 -2.60439 1.51514 0.29729 2.44199 -1.74540 0.67435 2.69182 -1.42886 -0.47414 -2.57683 1.62124 -3.02394 -0.01550 1.41290 -2.76260 -0.68960 -1.56957 0.53811 2.61111 0.01821 -3.13164 3.01716 -0.13270 0.00827 -3.12483 -0.01217 3.13812 0.00214 3.13509 -1.26325 2.92606 0.84747 3.05086 0.95699 -1.12160 0.88602 -1.20785 2.99675 -2.91517 0.28787 -0.87478 2.32826 1.23852 -1.84162 0.10816 2.14176 -1.96408 -1.95831 0.07529 2.25263 2.12702 -2.12257 0.05478 3.02514 0.90834 -1.12006 -1.24731 2.91908 0.89068 0.95041 -1.16639 3.08839 0.02279 -3.09985 3.10393 -0.01871 3.10039 -0.03826 0.01601 -3.12264 -3.13612 -1.04501 1.05469 -1.03684 1.05428 -3.12921 1.03002 3.12113 -1.06235 -3.11375 0.02179 0.01007 -3.13757 -0.00470 3.13988 3.13393 -0.00467 3.13848 0.00210 0.00297 -3.13341 -3.14107 -0.00473 -0.00248 3.13386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000909 0.000156 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.604247e-10 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 1.7658 1.7614 1.4134 1.4539 1.4149 1.4424 1.363 1.4527 1.3452 1.3207 1.3257 1.363 1.5381 1.5408 1.546 1.5198 1.0942 1.0892 1.0928 1.0879 1.0883 1.4008 1.3983 1.5301 1.0944 1.0952 1.0928 1.0944 1.0942 1.3925 1.39 1.0812 1.3885 1.0813 1.3882 1.0819 1.0785 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 107.651 105.7606 122.2212 109.4563 127.8093 102.5717 102.6173 104.7427 108.87 110.8745 107.2611 112.4753 112.2579 103.1179 108.764 108.4525 115.3176 110.3719 110.3874 104.4013 107.4187 109.8626 113.2196 111.8234 109.8616 112.5693 107.9552 109.2232 109.3289 108.4025 109.3224 123.9946 118.8367 117.0805 112.1013 108.1439 108.5335 109.8788 110.6326 107.4023 110.6491 111.0162 111.5313 107.9266 107.7151 107.8501 122.3398 115.6676 121.9844 122.3638 118.5774 119.0586 118.6321 120.4421 120.9249 118.4474 120.6108 120.9415 110.4285 122.6911 126.8784 118.8805 119.6352 121.4836 114.9166 121.7325 123.349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -34.7553 -149.2239 86.8065 17.0378 139.9197 -99.9996 38.6389 154.2315 -81.8654 -27.1653 -147.641 92.8907 -173.2636 -0.8884 80.9689 -158.2686 -39.4945 -89.9198 30.8427 149.6168 1.0433 -179.4309 172.8751 -7.5991 0.474 -179.04 -0.6966 179.8023 0.1221 179.6272 -72.3762 167.6523 48.5581 174.8051 54.8335 -64.2606 50.7691 -69.2024 171.7034 -167.0273 16.4929 -50.1224 133.3979 70.9613 -105.5184 6.1942 122.7113 -112.5366 -112.206 4.3111 129.0632 121.8662 -121.6166 3.1354 173.3283 52.0446 -64.1744 -71.4654 167.2509 51.0319 54.4544 -66.8292 176.9518 1.3065 -177.6081 177.8431 -1.0714 177.6388 -2.192 0.9165 -178.9143 -179.6829 -59.8711 60.4326 -59.4028 60.4091 -179.2872 59.0196 178.8315 -60.8648 -178.4053 1.2476 0.5773 -179.7699 -0.2692 179.9025 179.5608 -0.2674 179.8214 0.12 0.1703 -179.5312 -179.9698 -0.2706 -0.1421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0445596473 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.324703 0.000000 4.514328 6.640420 0.000000 2.970678 6.744173 2.239668 0.000000 4.269274 6.498333 2.909465 3.650334 0.000000 5.532153 7.245489 3.052773 4.427232 1.335843 0.000000 5.593635 6.186978 4.605108 5.633605 2.174145 2.245406 0.000000 3.149999 6.049203 1.399422 1.394925 2.463490 3.207571 4.329088 0.000000 5.066770 7.434381 1.430127 2.297396 4.256783 4.372011 6.033841 2.315331 0.000000 4.078529 7.109516 2.298811 1.418487 4.642359 5.152147 6.531722 2.247451 1.522983 0.000000 3.405372 6.724843 2.395659 2.369018 1.438864 2.431679 3.568154 1.536307 3.466694 3.529728 0.000000 2.738817 4.521281 2.397460 2.427997 2.925814 3.796313 4.150552 1.529377 3.315001 3.070270 2.528492 0.000000 6.094347 8.887456 2.416945 3.155896 4.784417 4.660657 6.663097 3.321687 1.519448 2.559501 3.984379 4.609957 0.000000 7.125380 9.894544 3.770984 4.169473 6.292868 6.166785 8.163183 4.626708 2.526214 3.206009 5.420197 5.802243 1.520639 0.000000 1.732632 3.973822 3.707961 3.000685 3.702166 4.809525 4.714992 2.571049 4.467741 3.822785 3.229230 1.394753 5.742926 6.853014 0.000000 4.000899 3.976999 2.720284 3.584233 3.391903 3.898850 4.028040 2.528716 3.688675 3.849409 3.482710 1.391824 5.043613 6.197057 2.376411 0.000000 2.653624 2.687505 4.820610 4.338594 4.665399 5.707398 5.143080 3.849617 5.590942 4.990776 4.477135 2.432435 6.957924 8.023837 1.386821 2.762405 0.000000 4.496386 2.696978 4.098820 4.765670 4.418057 4.951758 4.511122 3.820357 4.981771 5.011525 4.664020 2.431222 6.384313 7.463319 2.765846 1.384326 2.407236 0.000000 4.335530 5.811131 3.940543 4.542601 1.334880 2.182726 1.308797 3.338320 5.329342 5.585213 2.489791 3.204931 6.031201 7.523859 3.640842 3.477072 4.265882 4.123372 0.000000 3.949616 1.726738 4.960546 5.054624 4.953815 5.753830 5.039777 4.322621 5.789220 5.478648 5.057078 2.794563 7.217369 8.277636 2.386102 2.382219 1.383543 1.382772 4.468620 0.000000 6.138286 7.026673 4.086170 5.494080 2.057375 1.306707 1.346579 4.180325 5.464323 6.231747 3.446476 4.371214 5.873883 7.361562 5.252480 4.195471 5.886446 4.951080 2.061679 5.741464 0.000000 5.739851 7.360264 2.057739 3.193519 4.959600 4.949085 6.496076 3.092387 1.093312 2.172687 4.361030 3.720503 2.153530 2.714982 4.905261 3.735556 5.844594 4.891055 5.923163 5.823760 5.905899 0.000000 4.626076 8.059689 3.221406 2.044328 5.470106 5.967451 7.464029 3.168625 2.204575 1.089162 4.236155 4.087693 2.681344 2.897845 4.687079 4.932979 5.868142 6.068841 6.477719 6.458426 7.121017 2.816839 0.000000 4.036814 6.455007 2.833773 2.081674 5.159592 5.730312 6.846916 2.714118 2.181538 1.094927 4.168492 2.976325 3.454648 3.924506 3.570994 3.589001 4.526847 4.542153 5.917835 4.930578 6.675899 2.365701 1.771932 0.000000 2.731104 6.669028 3.336967 2.627111 2.056083 3.268490 3.901530 2.173676 4.276770 3.990960 1.088384 2.815815 4.830607 6.181417 3.021262 3.969720 4.245542 4.972571 2.654443 5.070706 4.090787 5.193638 4.595941 4.546656 0.000000 4.197713 7.788016 2.615485 2.617194 2.067823 2.611267 4.209622 2.158709 3.432107 3.642332 1.088712 3.466622 3.514617 4.933963 4.225082 4.371473 5.520678 5.633110 3.292209 6.103911 3.810815 4.429762 4.143042 4.495846 1.758743 0.000000 6.730932 9.139911 2.580557 3.915147 4.685964 4.259842 6.369282 3.724556 2.133894 3.465209 4.189108 4.963730 1.092442 2.146150 6.217121 5.186964 7.380067 6.522965 5.937459 7.495715 5.410968 2.524152 3.741640 4.283074 5.161173 3.680195 0.000000 5.769012 9.157665 2.714779 2.907116 4.524670 4.533551 6.557172 3.237458 2.150008 2.729912 3.561555 4.697962 1.093817 2.156651 5.697026 5.375338 7.008500 6.744915 5.819170 7.445018 5.821297 3.055334 2.695273 3.785877 4.289574 2.882205 1.754503 0.000000 7.932374 10.897700 4.568050 4.972916 6.839268 6.605065 8.718069 5.421074 3.471274 4.167752 5.998303 6.702711 2.161394 1.089274 7.759233 7.125194 8.976243 8.426003 8.125692 9.257938 7.821806 3.725335 3.765183 4.963044 6.756943 5.347817 2.482687 2.487675 0.000000 7.667049 9.873542 4.061347 4.772483 6.774413 6.555498 8.485327 5.084946 2.795674 3.635714 6.035762 6.073580 2.171268 1.091031 7.186679 6.245458 8.244035 7.426486 7.943911 8.335572 7.657799 2.536058 3.480367 4.114865 6.860890 5.669754 2.503438 3.072033 1.758356 0.000000 6.845887 9.897579 4.161611 3.994445 6.684607 6.759060 8.649299 4.752803 2.813704 2.941430 5.636476 5.869220 2.180647 1.090866 6.750780 6.413784 7.921221 7.631899 7.876430 8.298545 7.975996 3.065679 2.306894 3.588502 6.248496 5.206724 3.070631 2.533933 1.754189 1.760918 0.000000 4.875282 4.818433 2.334947 3.848143 3.422298 3.552104 4.045652 2.711485 3.314180 3.895202 3.646843 2.140286 4.558526 5.710017 3.361724 1.080104 3.842366 2.121581 3.725526 3.353602 3.885661 3.210643 4.972624 3.765293 4.375813 4.354997 4.520468 5.033808 6.595860 5.658175 6.088217 0.000000 2.766173 2.837515 5.793211 5.027170 5.467925 6.594826 5.881131 4.715608 6.502887 5.742249 5.220125 3.407701 7.842706 8.868466 2.145822 3.843482 1.081093 3.388853 4.971365 2.148009 6.741737 6.797033 6.518757 5.253645 4.797273 6.246735 8.328157 7.818279 9.814590 9.132929 8.677582 4.923456 0.000000 5.576910 2.857331 4.697660 5.671790 5.085797 5.395499 4.868027 4.670306 5.548692 5.772125 5.500784 3.404193 6.916409 7.946476 3.846445 2.141942 3.389926 1.080648 4.749786 2.149103 5.231279 5.286269 6.835975 5.275532 5.909043 6.419734 6.934859 7.390704 8.900622 7.781764 8.200325 2.439728 4.286944 0.000000 3.701131 5.333412 4.474101 4.612046 2.125257 3.209747 2.132557 3.579322 5.782921 5.764942 2.815065 3.179523 6.602650 8.051724 3.176947 3.642314 3.664955 4.078610 1.078816 4.077718 3.119381 6.400836 6.631436 5.995833 2.574045 3.738202 6.658206 6.336384 8.707438 8.506001 8.275484 4.168727 4.198070 4.827830 0.000000 7.198469 7.701498 4.776500 6.403071 3.095867 2.082498 2.135342 5.089194 6.084647 7.017657 4.433615 5.293390 6.378011 7.812797 6.241269 4.938135 6.808411 5.619024 3.103071 6.519128 1.078416 6.418671 7.898304 7.464275 5.134917 4.674166 5.755878 6.408571 8.202506 8.026812 8.530626 4.465180 7.686677 5.720824 4.131630 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3449476 0.1951064 0.1637659 0 0 0 0 0 0 0 0 0 0 0 0 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 5.380851 0.000000 4.592068 6.704723 0.000000 3.058456 6.818905 2.239937 0.000000 4.251869 6.521189 3.003077 3.682745 0.000000 5.539309 7.169616 3.151319 4.499012 1.362998 0.000000 5.484008 6.132220 4.754685 5.671286 2.193640 2.262463 0.000000 3.214176 6.100363 1.413409 1.414850 2.488208 3.241027 4.367045 0.000000 5.027616 7.058469 1.453857 2.362154 4.413976 4.594210 6.140557 2.314647 0.000000 4.081752 7.030865 2.350331 1.442375 4.732611 5.299665 6.614715 2.278345 1.546000 0.000000 3.477110 6.810317 2.402015 2.378864 1.452695 2.465672 3.601692 1.538096 3.610119 3.588598 0.000000 2.779656 4.561475 2.433916 2.458212 2.931193 3.770347 4.144434 1.540843 3.089605 3.022263 2.556425 0.000000 6.370036 8.510764 2.417637 3.437460 5.290102 5.193198 7.070024 3.531833 1.519793 2.590257 4.504517 4.540852 0.000000 7.264678 9.177116 3.788290 4.418524 6.746908 6.690978 8.489805 4.770444 2.529987 3.209697 5.897755 5.583702 1.530097 0.000000 1.765805 4.011388 3.752015 3.052654 3.680962 4.766599 4.628062 2.598045 4.255081 3.762813 3.277950 1.400756 5.734766 6.656436 0.000000 4.047255 4.014235 2.744956 3.606497 3.415605 3.843753 4.072888 2.531403 3.346788 3.787460 3.505427 1.398349 4.719567 5.693646 2.387656 0.000000 2.680938 2.719061 4.865719 4.392581 4.647297 5.638696 5.037223 3.878342 5.298201 4.908334 4.535350 2.442891 6.810986 7.627310 1.392540 2.775783 0.000000 4.544232 2.729122 4.127384 4.799845 4.435079 4.869483 4.522589 3.833210 4.590487 4.928544 4.703385 2.442999 5.968580 6.791423 2.781100 1.389968 2.422528 0.000000 4.234373 5.857082 4.071096 4.559939 1.345217 2.211069 1.325714 3.371376 5.419833 5.640809 2.513147 3.226788 6.455297 7.858180 3.590170 3.567445 4.227373 4.205974 0.000000 3.983001 1.761436 4.993130 5.094894 4.947340 5.663730 4.975536 4.339082 5.415003 5.380270 5.105097 2.800065 6.889716 7.666914 2.391717 2.386950 1.388541 1.388231 4.487290 0.000000 6.094075 6.911651 4.226690 5.565191 2.094187 1.320693 1.362994 4.225543 5.642922 6.367954 3.492735 4.348317 6.333571 7.790278 5.179264 4.166226 5.777075 4.873090 2.098732 5.626047 0.000000 5.343949 6.489907 2.077971 3.121077 4.894812 5.018835 6.337045 2.888632 1.094183 2.182909 4.301866 3.139002 2.160005 2.739522 4.284722 3.002190 5.087874 4.052012 5.730607 4.970569 5.892552 0.000000 4.740181 8.060231 3.139010 2.051188 5.502695 6.036534 7.503114 3.155802 2.214550 1.089194 4.241139 4.066887 2.653151 2.977863 4.711786 4.871982 5.882432 6.014117 6.497990 6.430285 7.191426 2.946667 0.000000 3.899495 6.411626 3.056719 2.084644 5.281829 5.939472 6.973974 2.807612 2.200096 1.092796 4.233966 2.995257 3.382951 3.701402 3.475439 3.675080 4.416814 4.579860 5.995620 4.876518 6.877732 2.333837 1.785869 0.000000 2.800999 6.825703 3.327580 2.579707 2.065997 3.307897 3.936370 2.158025 4.359266 3.978262 1.087936 2.864847 5.331184 6.633735 3.104494 4.032795 4.358060 5.069677 2.671762 5.181812 4.142725 5.041295 4.560289 4.496715 0.000000 4.325989 7.853438 2.548877 2.641361 2.082220 2.645169 4.247636 2.146360 3.672940 3.737708 1.088253 3.477308 4.211246 5.646575 4.285545 4.347239 5.582892 5.629395 3.319099 6.131396 3.859654 4.542936 4.161408 4.589034 1.775218 0.000000 6.983722 8.669413 2.576113 4.167932 5.249167 4.875800 6.831039 3.918103 2.131544 3.496995 4.737219 4.858286 1.094433 2.162824 6.171285 4.789975 7.178842 6.014399 6.411672 7.090700 5.939536 2.513908 3.709032 4.245958 5.692656 4.418892 0.000000 6.352718 9.128982 2.680071 3.306168 5.207839 5.164297 7.160080 3.591470 2.137153 2.757193 4.277856 4.864348 1.095217 2.172949 5.986209 5.283562 7.192182 6.609750 6.464628 7.439360 6.409639 3.052170 2.547265 3.742955 5.038391 3.758663 1.764727 0.000000 8.232351 10.221518 4.581391 5.293261 7.446456 7.263986 9.200171 5.641645 3.477732 4.180903 6.624221 6.565761 2.171306 1.092756 7.676134 6.658919 8.680102 7.781882 8.624499 8.707360 8.388716 3.749016 3.808173 4.749893 7.393249 6.229194 2.503320 2.512672 0.000000 7.541096 8.787281 4.085067 4.914243 7.079620 6.982358 8.634709 5.105449 2.793628 3.622119 6.364958 5.649123 2.177154 1.094401 6.723066 5.525584 7.530934 6.469308 8.087820 7.399956 7.963799 2.553512 3.620961 3.856934 7.129023 6.260437 2.516010 3.085001 1.768624 0.000000 6.969661 9.248646 4.164814 4.217285 7.066135 7.204798 8.915116 4.872143 2.805689 2.917716 6.046367 5.665560 2.183455 1.094226 6.563286 5.969644 7.552351 7.035946 8.146833 7.743478 8.338610 3.089501 2.415283 3.294418 6.632853 5.829152 3.081889 2.538122 1.766104 1.768953 0.000000 4.914027 4.864527 2.331970 3.842860 3.454827 3.503405 4.155194 2.689039 2.974544 3.844378 3.636820 2.137980 4.136422 5.161537 3.368109 1.081249 3.856999 2.135659 3.852631 3.365764 3.901859 2.580652 4.873484 3.925027 4.400458 4.276474 4.002784 4.782232 6.043963 4.958919 5.618863 0.000000 2.784572 2.861801 5.840968 5.088707 5.439694 6.522926 5.737392 4.749034 6.229896 5.661793 5.284267 3.419206 7.742748 8.508393 2.152728 3.857077 1.081309 3.403394 4.898780 2.154182 6.613309 6.053216 6.557565 5.101490 4.917202 6.330044 8.175493 8.071992 9.570898 8.432675 8.340235 4.938281 0.000000 5.625855 2.879370 4.725950 5.704479 5.116066 5.311089 4.918551 4.683830 5.137306 5.692927 5.539172 3.419756 6.390923 7.141521 3.863006 2.152696 3.404132 1.081926 4.866537 2.154590 5.162807 4.454101 6.766250 5.350606 6.007478 6.402997 6.290766 7.133770 8.084423 6.688058 7.495857 2.466099 4.299519 0.000000 3.558422 5.480204 4.588347 4.598256 2.130709 3.237419 2.153301 3.603911 5.812742 5.768330 2.831709 3.230987 6.977864 8.310189 3.150981 3.790400 3.684248 4.250268 1.078485 4.187791 3.156602 6.108762 6.621243 5.993846 2.584244 3.759598 7.075098 6.972931 9.142434 8.541427 8.472943 4.335739 4.169979 5.036365 0.000000 7.149295 7.517934 4.919423 6.483748 3.134563 2.099199 2.153625 5.134458 6.282440 7.172763 4.481765 5.255189 6.824619 8.253974 6.149659 4.876340 6.663904 5.489782 3.140070 6.353761 1.078766 6.463527 7.981544 7.698853 5.189346 4.727974 6.275461 6.946387 8.771264 8.373975 8.906437 4.453872 7.520912 5.589635 4.169457 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3058446 0.2024993 0.1697605 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 584 583 584 584 584 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2022.1384702240 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 -0.0439472043 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2012.8333477854 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 -0.0435374314 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2025.1001942123 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 -0.0442451716 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2022.2465027839 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 -0.0440946556 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2023.2828750325 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 -0.0441321287 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2023.1086740990 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 -0.0441228419 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2023.4428391089 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 -0.0441658528 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2023.4664648754 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 -0.0442013716 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2023.8933938810 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 -0.0442424486 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2026.4452653462 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 -0.0444632227 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2026.8481099613 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 -0.0444772461 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2025.9648581171 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 -0.0443311970 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.2767276343 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 -0.0445274498 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2027.4423989042 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 -0.0444631788 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2027.0734822873 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 -0.0444070200 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2026.7778732942 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 -0.0443644497 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.3486059687 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 -0.0445144027 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2027.9571659139 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 -0.0444736271 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.3949868574 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 -0.0445040723 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.3101028560 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 -0.0444795617 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.0949529917 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 -0.0444757805 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.6439170377 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 -0.0444992467 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.9212443956 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 -0.0445147519 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.5987272490 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 -0.0445524497 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.8542230347 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 -0.0445661727 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.8580635388 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 -0.0445628960 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.7581516826 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 -0.0445582907 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.7473137471 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 -0.0445585830 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.16D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.07D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44298978506 -1777.64313071099 -0.200140925933 -1777.90664568776 -0.263514976770 -1777.92052320142 -0.013877513655 -1777.93135722655 -0.010834025138 -1777.93170614965 -0.000348923094 -1777.93174384724 -0.000037697592 -1777.93174653342 -0.000002686179 -1777.93174677342 -0.000000240003 -1777.93174679983 -0.000000026413 -1777.93174680241 -0.000000002573 -1777.93174680308 -0.000000000676 -1777.93174680297 0.000000000115 -1777.93174680300 -0.000000000026 -1777.93174680292 0.000000000075 -1777.93174680 15 1.772920005230e+03 -8.274104553572e+03 2.678999965963e+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. -1.17847402e+00 -1.78423211e+00 -5.10841002e-02 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 -0.001086365 -0.003934988 0.015026597 0.014520748 -0.004183126 -0.004573266 -0.000549795 0.011464240 -0.010279726 -0.004404571 -0.004454173 0.014559867 0.000772405 -0.008217923 0.009369486 -0.016609407 0.005365668 -0.007083541 0.012382841 0.008345862 -0.004381339 0.011743595 0.005516150 0.003651337 -0.008513155 -0.005968320 -0.004493650 -0.007003419 -0.011139140 -0.005607781 -0.004593712 -0.001907240 0.008144033 0.000740004 -0.000736160 -0.001340032 -0.002477586 0.002207655 0.000947397 -0.003472994 -0.001979759 -0.000802541 0.001806631 0.001823098 -0.005727990 -0.002456916 0.001914773 -0.003827702 0.003132670 -0.002589789 0.002784718 0.000274176 0.001674103 -0.004963463 0.009216849 -0.009576747 0.011257920 -0.007435526 0.001976061 0.002660600 0.000715252 0.014167722 -0.011707756 0.000876478 0.000385543 -0.000257355 -0.000100212 0.001215133 0.000685147 0.002217626 0.001089397 0.000094022 0.000736560 -0.001195786 -0.000964680 -0.001116402 -0.001162729 -0.002184113 0.001353253 0.001212438 -0.000913707 0.001783455 -0.000156377 0.001380716 -0.002257662 0.001462146 0.000417052 0.000631293 -0.000470217 -0.002496275 0.000706556 -0.001770343 0.001246776 -0.001545626 0.000464560 0.000625445 0.000272376 -0.000172858 0.000283372 0.000808149 0.000093681 -0.000974596 -0.001017129 -0.001234383 -0.000113622 -0.000050436 0.000471826 -0.000441352 0.016609407 0.005485377 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93712552123 -1777.93712786427 -0.000002343041 -1777.93712787673 -0.000000012457 -1777.93712789440 -0.000000017679 -1777.93712789600 -0.000000001597 -1777.93712789625 -0.000000000244 -1777.93712789625 -0.000000000005 -1777.93712789610 0.000000000153 -1777.93712790 8 1.772210288316e+03 -8.244394699459e+03 2.664538233986e+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) PT266920.099S Sat Aug 28 09:16:30 2021 -1.19954562e+00 -1.79200983e+00 1.30868649e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9371279 9.898E-9 3.597E-6 1.4877839,-7.981971,6.494187,1.9872615,5.0570834,1.8169492 C01 [X(C14H15Cl2N3O2)] -1.3753753 -1.6550068 -0.1913921 0.000004467 -0.000002798 -0.000002192 0.000002298 0.000008658 -0.000008860 0.000000249 0.000001609 -0.000000183 0.000005105 -0.000003463 0.000000017 -0.000001130 0.000000098 0.000005706 -0.000005139 0.000001562 0.000003848 -0.000002671 0.000002474 0.000005956 -0.000002169 -0.000003484 0.000000893 -0.000001081 -0.000003256 0.000003243 0.000002631 -0.000004698 -0.000005534 0.000000057 -0.000006779 0.000003595 0.000000079 0.000000622 -0.000001672 -0.000000029 -0.000002499 0.000002308 0.000000226 -0.000001850 0.000000482 0.000000881 0.000001070 -0.000008283 0.000000547 0.000003817 -0.000001176 0.000004178 0.000002633 -0.000005123 -0.000000384 0.000006174 -0.000003325 -0.000002689 0.000000686 0.000001974 -0.000002909 0.000007220 -0.000004529 -0.000004402 -0.000000246 0.000005960 -0.000000617 0.000000712 -0.000000861 0.000003497 -0.000004110 -0.000001349 0.000003300 -0.000001259 -0.000003667 0.000002389 -0.000003758 0.000000375 -0.000000117 -0.000005114 0.000004466 -0.000001343 -0.000001153 0.000003860 -0.000000247 -0.000004500 0.000003083 0.000000223 -0.000003328 0.000003113 -0.000000070 0.000000369 0.000000144 0.000002305 -0.000004247 -0.000000567 -0.000002113 0.000004469 0.000000227 0.000003104 0.000002968 -0.000007864 -0.000001937 0.000008435 -0.000003138 0.000000011 -0.000000405 0.000000896 -0.000006501 0.000003373 0.000008174 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-DEPAZ17 PAULAPLA Optimization etaconazole_RS CONF54 water EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RS CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF54/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 1.7658 1.7614 1.4134 1.4539 1.4149 1.4424 1.363 1.4527 1.3452 1.3207 1.3257 1.363 1.5381 1.5408 1.546 1.5198 1.0942 1.0892 1.0928 1.0879 1.0883 1.4008 1.3983 1.5301 1.0944 1.0952 1.0928 1.0944 1.0942 1.3925 1.39 1.0812 1.3885 1.0813 1.3882 1.0819 1.0785 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 107.651 105.7606 122.2212 109.4563 127.8093 102.5717 102.6173 104.7427 108.87 110.8745 107.2611 112.4753 112.2579 103.1179 108.764 108.4525 115.3176 110.3719 110.3874 104.4013 107.4187 109.8626 113.2196 111.8234 109.8616 112.5693 107.9552 109.2232 109.3289 108.4025 109.3224 123.9946 118.8367 117.0805 112.1013 108.1439 108.5335 109.8788 110.6326 107.4023 110.6491 111.0162 111.5313 107.9266 107.7151 107.8501 122.3398 115.6676 121.9844 122.3638 118.5774 119.0586 118.6321 120.4421 120.9249 118.4474 120.6108 120.9415 110.4285 122.6911 126.8784 118.8805 119.6352 121.4836 114.9166 121.7325 123.349 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -34.7553 -149.2239 86.8065 17.0378 139.9197 -99.9996 38.6389 154.2315 -81.8654 -27.1653 -147.641 92.8907 -173.2636 -0.8884 80.9689 -158.2686 -39.4945 -89.9198 30.8427 149.6168 1.0433 -179.4309 172.8751 -7.5991 0.474 -179.04 -0.6966 179.8023 0.1221 179.6272 -72.3762 167.6523 48.5581 174.8051 54.8335 -64.2606 50.7691 -69.2024 171.7034 -167.0273 16.4929 -50.1224 133.3979 70.9613 -105.5184 6.1942 122.7113 -112.5366 -112.206 4.3111 129.0632 121.8662 -121.6166 3.1354 173.3283 52.0446 -64.1744 -71.4654 167.2509 51.0319 54.4544 -66.8292 176.9518 1.3065 -177.6081 177.8431 -1.0714 177.6388 -2.192 0.9165 -178.9143 -179.6829 -59.8711 60.4326 -59.4028 60.4091 -179.2872 59.0196 178.8315 -60.8648 -178.4053 1.2476 0.5773 -179.7699 -0.2692 179.9025 179.5608 -0.2674 179.8214 0.12 0.1703 -179.5312 -179.9698 -0.2706 -0.1421 179.5571 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00128 0.00240 0.00543 0.00658 0.00811 0.01080 0.01242 0.01531 0.01704 0.01832 0.02104 0.02384 0.02474 0.02558 0.02711 0.03008 0.03651 0.03695 0.03808 0.03989 0.04033 0.04257 0.04479 0.04500 0.04548 0.04990 0.05295 0.05702 0.06027 0.06361 0.06848 0.06974 0.07244 0.08223 0.08627 0.09370 0.10172 0.10860 0.11188 0.11287 0.11443 0.11834 0.11997 0.12075 0.12282 0.12405 0.14014 0.14557 0.14722 0.15383 0.15498 0.16109 0.18157 0.18832 0.19441 0.19636 0.20597 0.21864 0.22481 0.22984 0.23217 0.23993 0.24337 0.25152 0.25337 0.26094 0.26153 0.28523 0.29100 0.29748 0.30699 0.31463 0.32167 0.32642 0.33011 0.33232 0.33241 0.33478 0.34036 0.34317 0.34526 0.34864 0.35091 0.35232 0.36212 0.36352 0.36517 0.37075 0.37427 0.37544 0.38600 0.38951 0.41221 0.42078 0.42768 0.45452 0.46434 0.48804 0.50362 0.53768 0.55132 Angle between quadratic step and forces= 74.62 degrees. 1 2 0.00015098 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33689 3.32863 2.67096 2.74739 2.67368 2.72569 2.57569 2.74520 2.54209 2.49575 2.50524 2.57569 2.90658 2.91177 2.92152 2.87199 2.06771 2.05828 2.06508 2.05590 2.05650 2.64705 2.64250 2.89146 2.06818 2.06966 2.06501 2.06812 2.06779 2.63152 2.62666 2.04326 2.62396 2.04338 2.62338 2.04454 2.03804 2.03857 1.87887 1.84587 2.13316 1.91037 2.23069 1.79021 1.79101 1.82810 1.90014 1.93513 1.87206 1.96306 1.95927 1.79975 1.89829 1.89285 2.01267 1.92635 1.92662 1.82215 1.87481 1.91746 1.97606 1.95169 1.91745 1.96471 1.88417 1.90631 1.90815 1.89198 1.90804 2.16411 2.07409 2.04344 1.95654 1.88747 1.89427 1.91775 1.93090 1.87452 1.93119 1.93760 1.94659 1.88368 1.87998 1.88234 2.13523 2.01878 2.12903 2.13565 2.06957 2.07796 2.07052 2.10211 2.11054 2.06730 2.10506 2.11083 1.92734 2.14136 2.21445 2.07486 2.08803 2.12029 2.00567 2.12463 2.15285 -0.60659 -2.60445 1.51506 0.29737 2.44206 -1.74532 0.67438 2.69185 -1.42882 -0.47412 -2.57682 1.62125 -3.02402 -0.01550 1.41317 -2.76231 -0.68931 -1.56940 0.53831 2.61131 0.01821 -3.13166 3.01724 -0.13263 0.00827 -3.12484 -0.01216 3.13814 0.00213 3.13509 -1.26320 2.92608 0.84750 3.05092 0.95703 -1.12156 0.88609 -1.20781 2.99679 -2.91518 0.28786 -0.87480 2.32823 1.23851 -1.84164 0.10811 2.14172 -1.96413 -1.95836 0.07524 2.25258 2.12697 -2.12261 0.05472 3.02515 0.90835 -1.12005 -1.24731 2.91908 0.89068 0.95041 -1.16639 3.08839 0.02280 -3.09985 3.10395 -0.01870 3.10038 -0.03826 0.01600 -3.12264 -3.13606 -1.04495 1.05475 -1.03677 1.05434 -3.12915 1.03009 3.12120 -1.06229 -3.11376 0.02177 0.01008 -3.13758 -0.00470 3.13989 3.13393 -0.00467 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-0.00000 -0.00000 0.00006 0.00004 0.00006 -0.00008 -0.00007 -0.00008 -0.00001 0.00001 -0.00001 -0.00004 -0.00003 -0.00003 0.00009 -0.00001 -0.00026 -0.00028 -0.00028 -0.00015 -0.00016 -0.00016 0.00002 0.00001 -0.00009 -0.00009 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00004 -0.00000 -0.00002 -0.00006 -0.00002 -0.00004 -0.00005 -0.00002 -0.00003 -0.00000 0.00002 0.00001 0.00004 0.00000 0.00003 0.00007 0.00006 0.00007 0.00007 0.00006 0.00007 0.00007 0.00006 0.00007 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00009 -0.00009 -0.00009 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 3.33690 3.32864 2.67096 2.74740 2.67367 2.72570 2.57570 2.74520 2.54209 2.49575 2.50523 2.57569 2.90658 2.91177 2.92150 2.87199 2.06771 2.05828 2.06508 2.05590 2.05650 2.64704 2.64250 2.89146 2.06818 2.06966 2.06501 2.06812 2.06779 2.63152 2.62666 2.04326 2.62396 2.04338 2.62337 2.04454 2.03804 2.03857 1.87887 1.84587 2.13317 1.91037 2.23067 1.79021 1.79101 1.82812 1.90015 1.93512 1.87206 1.96307 1.95925 1.79975 1.89828 1.89285 2.01268 1.92635 1.92662 1.82214 1.87480 1.91746 1.97605 1.95169 1.91746 1.96470 1.88415 1.90632 1.90815 1.89199 1.90804 2.16411 2.07409 2.04344 1.95654 1.88746 1.89427 1.91775 1.93090 1.87452 1.93119 1.93760 1.94659 1.88368 1.87998 1.88234 2.13523 2.01877 2.12903 2.13565 2.06956 2.07797 2.07051 2.10211 2.11054 2.06730 2.10506 2.11083 1.92735 2.14136 2.21444 2.07485 2.08803 2.12030 2.00568 2.12463 2.15284 -0.60654 -2.60441 1.51512 0.29729 2.44199 -1.74540 0.67437 2.69185 -1.42883 -0.47416 -2.57685 1.62121 -3.02393 -0.01551 1.41291 -2.76259 -0.68959 -1.56954 0.53814 2.61114 0.01822 -3.13165 3.01715 -0.13272 0.00827 -3.12483 -0.01217 3.13813 0.00214 3.13508 -1.26324 2.92608 0.84748 3.05087 0.95700 -1.12160 0.88604 -1.20783 2.99676 -2.91518 0.28788 -0.87479 2.32827 1.23851 -1.84162 0.10818 2.14177 -1.96406 -1.95829 0.07530 2.25265 2.12704 -2.12255 0.05480 3.02513 0.90834 -1.12006 -1.24732 2.91907 0.89067 0.95040 -1.16640 3.08839 0.02281 -3.09982 3.10393 -0.01870 3.10037 -0.03827 0.01601 -3.12264 -3.13615 -1.04504 1.05466 -1.03687 1.05424 -3.12925 1.02999 3.12110 -1.06239 -3.11375 0.02179 0.01007 -3.13758 -0.00471 3.13988 3.13392 -0.00467 3.13848 0.00210 0.00297 -3.13340 -3.14106 -0.00472 -0.00248 3.13386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000771 0.000151 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.311783e-10 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 1.7658 1.7614 1.4134 1.4539 1.4149 1.4424 1.363 1.4527 1.3452 1.3207 1.3257 1.363 1.5381 1.5408 1.546 1.5198 1.0942 1.0892 1.0928 1.0879 1.0883 1.4008 1.3983 1.5301 1.0944 1.0952 1.0928 1.0944 1.0942 1.3925 1.39 1.0812 1.3885 1.0813 1.3882 1.0819 1.0785 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 107.651 105.7606 122.2212 109.4563 127.8093 102.5717 102.6173 104.7427 108.87 110.8745 107.2611 112.4753 112.2579 103.1179 108.764 108.4525 115.3176 110.3719 110.3874 104.4013 107.4187 109.8626 113.2196 111.8234 109.8616 112.5693 107.9552 109.2232 109.3289 108.4025 109.3224 123.9946 118.8367 117.0805 112.1013 108.1439 108.5335 109.8788 110.6326 107.4023 110.6491 111.0162 111.5313 107.9266 107.7151 107.8501 122.3398 115.6676 121.9844 122.3638 118.5774 119.0586 118.6321 120.4421 120.9249 118.4474 120.6108 120.9415 110.4285 122.6911 126.8784 118.8805 119.6352 121.4836 114.9166 121.7325 123.349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -34.7553 -149.2239 86.8065 17.0378 139.9197 -99.9996 38.6389 154.2315 -81.8654 -27.1653 -147.641 92.8907 -173.2636 -0.8884 80.9689 -158.2686 -39.4945 -89.9198 30.8427 149.6168 1.0433 -179.4309 172.8751 -7.5991 0.474 -179.04 -0.6966 179.8023 0.1221 179.6272 -72.3762 167.6523 48.5581 174.8051 54.8335 -64.2606 50.7691 -69.2024 171.7034 -167.0273 16.4929 -50.1224 133.3979 70.9613 -105.5184 6.1942 122.7113 -112.5366 -112.206 4.3111 129.0632 121.8662 -121.6166 3.1354 173.3283 52.0446 -64.1744 -71.4654 167.2509 51.0319 54.4544 -66.8292 176.9518 1.3065 -177.6081 177.8431 -1.0714 177.6388 -2.192 0.9165 -178.9143 -179.6829 -59.8711 60.4326 -59.4028 60.4091 -179.2872 59.0196 178.8315 -60.8648 -178.4053 1.2476 0.5773 -179.7699 -0.2692 179.9025 179.5608 -0.2674 179.8214 0.12 0.1703 -179.5312 -179.9698 -0.2706 -0.1421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.7473137471 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 -0.0445585830 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.380851 0.000000 4.592068 6.704723 0.000000 3.058456 6.818905 2.239937 0.000000 4.251869 6.521189 3.003077 3.682745 0.000000 5.539309 7.169616 3.151319 4.499012 1.362998 0.000000 5.484008 6.132220 4.754685 5.671286 2.193640 2.262463 0.000000 3.214176 6.100363 1.413409 1.414850 2.488208 3.241027 4.367045 0.000000 5.027616 7.058469 1.453857 2.362154 4.413976 4.594210 6.140557 2.314647 0.000000 4.081752 7.030865 2.350331 1.442375 4.732611 5.299665 6.614715 2.278345 1.546000 0.000000 3.477110 6.810317 2.402015 2.378864 1.452695 2.465672 3.601692 1.538096 3.610119 3.588598 0.000000 2.779656 4.561475 2.433916 2.458212 2.931193 3.770347 4.144434 1.540843 3.089605 3.022263 2.556425 0.000000 6.370036 8.510764 2.417637 3.437460 5.290102 5.193198 7.070024 3.531833 1.519793 2.590257 4.504517 4.540852 0.000000 7.264678 9.177116 3.788290 4.418524 6.746908 6.690978 8.489805 4.770444 2.529987 3.209697 5.897755 5.583702 1.530097 0.000000 1.765805 4.011388 3.752015 3.052654 3.680962 4.766599 4.628062 2.598045 4.255081 3.762813 3.277950 1.400756 5.734766 6.656436 0.000000 4.047255 4.014235 2.744956 3.606497 3.415605 3.843753 4.072888 2.531403 3.346788 3.787460 3.505427 1.398349 4.719567 5.693646 2.387656 0.000000 2.680938 2.719061 4.865719 4.392581 4.647297 5.638696 5.037223 3.878342 5.298201 4.908334 4.535350 2.442891 6.810986 7.627310 1.392540 2.775783 0.000000 4.544232 2.729122 4.127384 4.799845 4.435079 4.869483 4.522589 3.833210 4.590487 4.928544 4.703385 2.442999 5.968580 6.791423 2.781100 1.389968 2.422528 0.000000 4.234373 5.857082 4.071096 4.559939 1.345217 2.211069 1.325714 3.371376 5.419833 5.640809 2.513147 3.226788 6.455297 7.858180 3.590170 3.567445 4.227373 4.205974 0.000000 3.983001 1.761436 4.993130 5.094894 4.947340 5.663730 4.975536 4.339082 5.415003 5.380270 5.105097 2.800065 6.889716 7.666914 2.391717 2.386950 1.388541 1.388231 4.487290 0.000000 6.094075 6.911651 4.226690 5.565191 2.094187 1.320693 1.362994 4.225543 5.642922 6.367954 3.492735 4.348317 6.333571 7.790278 5.179264 4.166226 5.777075 4.873090 2.098732 5.626047 0.000000 5.343949 6.489907 2.077971 3.121077 4.894812 5.018835 6.337045 2.888632 1.094183 2.182909 4.301866 3.139002 2.160005 2.739522 4.284722 3.002190 5.087874 4.052012 5.730607 4.970569 5.892552 0.000000 4.740181 8.060231 3.139010 2.051188 5.502695 6.036534 7.503114 3.155802 2.214550 1.089194 4.241139 4.066887 2.653151 2.977863 4.711786 4.871982 5.882432 6.014117 6.497990 6.430285 7.191426 2.946667 0.000000 3.899495 6.411626 3.056719 2.084644 5.281829 5.939472 6.973974 2.807612 2.200096 1.092796 4.233966 2.995257 3.382951 3.701402 3.475439 3.675080 4.416814 4.579860 5.995620 4.876518 6.877732 2.333837 1.785869 0.000000 2.800999 6.825703 3.327580 2.579707 2.065997 3.307897 3.936370 2.158025 4.359266 3.978262 1.087936 2.864847 5.331184 6.633735 3.104494 4.032795 4.358060 5.069677 2.671762 5.181812 4.142725 5.041295 4.560289 4.496715 0.000000 4.325989 7.853438 2.548877 2.641361 2.082220 2.645169 4.247636 2.146360 3.672940 3.737708 1.088253 3.477308 4.211246 5.646575 4.285545 4.347239 5.582892 5.629395 3.319099 6.131396 3.859654 4.542936 4.161408 4.589034 1.775218 0.000000 6.983722 8.669413 2.576113 4.167932 5.249167 4.875800 6.831039 3.918103 2.131544 3.496995 4.737219 4.858286 1.094433 2.162824 6.171285 4.789975 7.178842 6.014399 6.411672 7.090700 5.939536 2.513908 3.709032 4.245958 5.692656 4.418892 0.000000 6.352718 9.128982 2.680071 3.306168 5.207839 5.164297 7.160080 3.591470 2.137153 2.757193 4.277856 4.864348 1.095217 2.172949 5.986209 5.283562 7.192182 6.609750 6.464628 7.439360 6.409639 3.052170 2.547265 3.742955 5.038391 3.758663 1.764727 0.000000 8.232351 10.221518 4.581391 5.293261 7.446456 7.263986 9.200171 5.641645 3.477732 4.180903 6.624221 6.565761 2.171306 1.092756 7.676134 6.658919 8.680102 7.781882 8.624499 8.707360 8.388716 3.749016 3.808173 4.749893 7.393249 6.229194 2.503320 2.512672 0.000000 7.541096 8.787281 4.085067 4.914243 7.079620 6.982358 8.634709 5.105449 2.793628 3.622119 6.364958 5.649123 2.177154 1.094401 6.723066 5.525584 7.530934 6.469308 8.087820 7.399956 7.963799 2.553512 3.620961 3.856934 7.129023 6.260437 2.516010 3.085001 1.768624 0.000000 6.969661 9.248646 4.164814 4.217285 7.066135 7.204798 8.915116 4.872143 2.805689 2.917716 6.046367 5.665560 2.183455 1.094226 6.563286 5.969644 7.552351 7.035946 8.146833 7.743478 8.338610 3.089501 2.415283 3.294418 6.632853 5.829152 3.081889 2.538122 1.766104 1.768953 0.000000 4.914027 4.864527 2.331970 3.842860 3.454827 3.503405 4.155194 2.689039 2.974544 3.844378 3.636820 2.137980 4.136422 5.161537 3.368109 1.081249 3.856999 2.135659 3.852631 3.365764 3.901859 2.580652 4.873484 3.925027 4.400458 4.276474 4.002784 4.782232 6.043963 4.958919 5.618863 0.000000 2.784572 2.861801 5.840968 5.088707 5.439694 6.522926 5.737392 4.749034 6.229896 5.661793 5.284267 3.419206 7.742748 8.508393 2.152728 3.857077 1.081309 3.403394 4.898780 2.154182 6.613309 6.053216 6.557565 5.101490 4.917202 6.330044 8.175493 8.071992 9.570898 8.432675 8.340235 4.938281 0.000000 5.625855 2.879370 4.725950 5.704479 5.116066 5.311089 4.918551 4.683830 5.137306 5.692927 5.539172 3.419756 6.390923 7.141521 3.863006 2.152696 3.404132 1.081926 4.866537 2.154590 5.162807 4.454101 6.766250 5.350606 6.007478 6.402997 6.290766 7.133770 8.084423 6.688058 7.495857 2.466099 4.299519 0.000000 3.558422 5.480204 4.588347 4.598256 2.130709 3.237419 2.153301 3.603911 5.812742 5.768330 2.831709 3.230987 6.977864 8.310189 3.150981 3.790400 3.684248 4.250268 1.078485 4.187791 3.156602 6.108762 6.621243 5.993846 2.584244 3.759598 7.075098 6.972931 9.142434 8.541427 8.472943 4.335739 4.169979 5.036365 0.000000 7.149295 7.517934 4.919423 6.483748 3.134563 2.099199 2.153625 5.134458 6.282440 7.172763 4.481765 5.255189 6.824619 8.253974 6.149659 4.876340 6.663904 5.489782 3.140070 6.353761 1.078766 6.463527 7.981544 7.698853 5.189346 4.727974 6.275461 6.946387 8.771264 8.373975 8.906437 4.453872 7.520912 5.589635 4.169457 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3058446 0.2024993 0.1697605 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= 2.16D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.07D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93712789626 -1777.93712790 1 1.772210290217e+03 -8.244394702546e+03 2.664538235172e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 2.22D+02 6.09D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 5.21D+01 1.46D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 4.02D-01 4.78D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.67D-03 3.80D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 7.58D-06 2.01D-04. 99 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.62D-08 1.01D-05. 48 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.81D-11 4.80D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.99D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 4.09D-14 Solved reduced A of dimension 690 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.671 -15.715 245.164 -11.347 -15.966 311.444 347.579 -20.263 251.542 -12.331 -19.634 341.590 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT76817S Sat Aug 28 10:36:00 2021 -1.19954638e+00 -1.79201013e+00 1.30870125e-01 3.31670566e+02 -1.57150111e+01 2.45164412e+02 -1.13471478e+01 -1.59660967e+01 3.11443523e+02 -0.0009 0.0013 0.0019 7.0420 10.3443 14.3544 16.5797 27.4157 43.1247 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 15.5474 27.2201 42.5195 61.9456 67.7194 90.2997 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0.000000363 -0.000000115 -0.000005114 0.000004465 -0.000001344 -0.000001153 0.000003860 -0.000000246 -0.000004501 0.000003081 0.000000223 -0.000003329 0.000003113 -0.000000071 0.000000369 0.000000145 0.000002305 -0.000004245 -0.000000569 -0.000002102 0.000004462 0.000000230 0.000003116 0.000002962 -0.000007863 -0.000001931 0.000008432 -0.000003138 -0.000000003 -0.000000387 0.000000878 -0.000006504 0.000003387 0.000008162 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 28-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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF54/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etaconazole_RS CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.7473137471 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 -0.0445585830 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380851 0.000000 4.592068 6.704723 0.000000 3.058456 6.818905 2.239937 0.000000 4.251869 6.521189 3.003077 3.682745 0.000000 5.539309 7.169616 3.151319 4.499012 1.362998 0.000000 5.484008 6.132220 4.754685 5.671286 2.193640 2.262463 0.000000 3.214176 6.100363 1.413409 1.414850 2.488208 3.241027 4.367045 0.000000 5.027616 7.058469 1.453857 2.362154 4.413976 4.594210 6.140557 2.314647 0.000000 4.081752 7.030865 2.350331 1.442375 4.732611 5.299665 6.614715 2.278345 1.546000 0.000000 3.477110 6.810317 2.402015 2.378864 1.452695 2.465672 3.601692 1.538096 3.610119 3.588598 0.000000 2.779656 4.561475 2.433916 2.458212 2.931193 3.770347 4.144434 1.540843 3.089605 3.022263 2.556425 0.000000 6.370036 8.510764 2.417637 3.437460 5.290102 5.193198 7.070024 3.531833 1.519793 2.590257 4.504517 4.540852 0.000000 7.264678 9.177116 3.788290 4.418524 6.746908 6.690978 8.489805 4.770444 2.529987 3.209697 5.897755 5.583702 1.530097 0.000000 1.765805 4.011388 3.752015 3.052654 3.680962 4.766599 4.628062 2.598045 4.255081 3.762813 3.277950 1.400756 5.734766 6.656436 0.000000 4.047255 4.014235 2.744956 3.606497 3.415605 3.843753 4.072888 2.531403 3.346788 3.787460 3.505427 1.398349 4.719567 5.693646 2.387656 0.000000 2.680938 2.719061 4.865719 4.392581 4.647297 5.638696 5.037223 3.878342 5.298201 4.908334 4.535350 2.442891 6.810986 7.627310 1.392540 2.775783 0.000000 4.544232 2.729122 4.127384 4.799845 4.435079 4.869483 4.522589 3.833210 4.590487 4.928544 4.703385 2.442999 5.968580 6.791423 2.781100 1.389968 2.422528 0.000000 4.234373 5.857082 4.071096 4.559939 1.345217 2.211069 1.325714 3.371376 5.419833 5.640809 2.513147 3.226788 6.455297 7.858180 3.590170 3.567445 4.227373 4.205974 0.000000 3.983001 1.761436 4.993130 5.094894 4.947340 5.663730 4.975536 4.339082 5.415003 5.380270 5.105097 2.800065 6.889716 7.666914 2.391717 2.386950 1.388541 1.388231 4.487290 0.000000 6.094075 6.911651 4.226690 5.565191 2.094187 1.320693 1.362994 4.225543 5.642922 6.367954 3.492735 4.348317 6.333571 7.790278 5.179264 4.166226 5.777075 4.873090 2.098732 5.626047 0.000000 5.343949 6.489907 2.077971 3.121077 4.894812 5.018835 6.337045 2.888632 1.094183 2.182909 4.301866 3.139002 2.160005 2.739522 4.284722 3.002190 5.087874 4.052012 5.730607 4.970569 5.892552 0.000000 4.740181 8.060231 3.139010 2.051188 5.502695 6.036534 7.503114 3.155802 2.214550 1.089194 4.241139 4.066887 2.653151 2.977863 4.711786 4.871982 5.882432 6.014117 6.497990 6.430285 7.191426 2.946667 0.000000 3.899495 6.411626 3.056719 2.084644 5.281829 5.939472 6.973974 2.807612 2.200096 1.092796 4.233966 2.995257 3.382951 3.701402 3.475439 3.675080 4.416814 4.579860 5.995620 4.876518 6.877732 2.333837 1.785869 0.000000 2.800999 6.825703 3.327580 2.579707 2.065997 3.307897 3.936370 2.158025 4.359266 3.978262 1.087936 2.864847 5.331184 6.633735 3.104494 4.032795 4.358060 5.069677 2.671762 5.181812 4.142725 5.041295 4.560289 4.496715 0.000000 4.325989 7.853438 2.548877 2.641361 2.082220 2.645169 4.247636 2.146360 3.672940 3.737708 1.088253 3.477308 4.211246 5.646575 4.285545 4.347239 5.582892 5.629395 3.319099 6.131396 3.859654 4.542936 4.161408 4.589034 1.775218 0.000000 6.983722 8.669413 2.576113 4.167932 5.249167 4.875800 6.831039 3.918103 2.131544 3.496995 4.737219 4.858286 1.094433 2.162824 6.171285 4.789975 7.178842 6.014399 6.411672 7.090700 5.939536 2.513908 3.709032 4.245958 5.692656 4.418892 0.000000 6.352718 9.128982 2.680071 3.306168 5.207839 5.164297 7.160080 3.591470 2.137153 2.757193 4.277856 4.864348 1.095217 2.172949 5.986209 5.283562 7.192182 6.609750 6.464628 7.439360 6.409639 3.052170 2.547265 3.742955 5.038391 3.758663 1.764727 0.000000 8.232351 10.221518 4.581391 5.293261 7.446456 7.263986 9.200171 5.641645 3.477732 4.180903 6.624221 6.565761 2.171306 1.092756 7.676134 6.658919 8.680102 7.781882 8.624499 8.707360 8.388716 3.749016 3.808173 4.749893 7.393249 6.229194 2.503320 2.512672 0.000000 7.541096 8.787281 4.085067 4.914243 7.079620 6.982358 8.634709 5.105449 2.793628 3.622119 6.364958 5.649123 2.177154 1.094401 6.723066 5.525584 7.530934 6.469308 8.087820 7.399956 7.963799 2.553512 3.620961 3.856934 7.129023 6.260437 2.516010 3.085001 1.768624 0.000000 6.969661 9.248646 4.164814 4.217285 7.066135 7.204798 8.915116 4.872143 2.805689 2.917716 6.046367 5.665560 2.183455 1.094226 6.563286 5.969644 7.552351 7.035946 8.146833 7.743478 8.338610 3.089501 2.415283 3.294418 6.632853 5.829152 3.081889 2.538122 1.766104 1.768953 0.000000 4.914027 4.864527 2.331970 3.842860 3.454827 3.503405 4.155194 2.689039 2.974544 3.844378 3.636820 2.137980 4.136422 5.161537 3.368109 1.081249 3.856999 2.135659 3.852631 3.365764 3.901859 2.580652 4.873484 3.925027 4.400458 4.276474 4.002784 4.782232 6.043963 4.958919 5.618863 0.000000 2.784572 2.861801 5.840968 5.088707 5.439694 6.522926 5.737392 4.749034 6.229896 5.661793 5.284267 3.419206 7.742748 8.508393 2.152728 3.857077 1.081309 3.403394 4.898780 2.154182 6.613309 6.053216 6.557565 5.101490 4.917202 6.330044 8.175493 8.071992 9.570898 8.432675 8.340235 4.938281 0.000000 5.625855 2.879370 4.725950 5.704479 5.116066 5.311089 4.918551 4.683830 5.137306 5.692927 5.539172 3.419756 6.390923 7.141521 3.863006 2.152696 3.404132 1.081926 4.866537 2.154590 5.162807 4.454101 6.766250 5.350606 6.007478 6.402997 6.290766 7.133770 8.084423 6.688058 7.495857 2.466099 4.299519 0.000000 3.558422 5.480204 4.588347 4.598256 2.130709 3.237419 2.153301 3.603911 5.812742 5.768330 2.831709 3.230987 6.977864 8.310189 3.150981 3.790400 3.684248 4.250268 1.078485 4.187791 3.156602 6.108762 6.621243 5.993846 2.584244 3.759598 7.075098 6.972931 9.142434 8.541427 8.472943 4.335739 4.169979 5.036365 0.000000 7.149295 7.517934 4.919423 6.483748 3.134563 2.099199 2.153625 5.134458 6.282440 7.172763 4.481765 5.255189 6.824619 8.253974 6.149659 4.876340 6.663904 5.489782 3.140070 6.353761 1.078766 6.463527 7.981544 7.698853 5.189346 4.727974 6.275461 6.946387 8.771264 8.373975 8.906437 4.453872 7.520912 5.589635 4.169457 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3058446 0.2024993 0.1697605 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= 2.16D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.07D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93712789615 -1777.93712789641 -0.000000000266 -1777.93712790 2 1.772210288940e+03 -8.244394703467e+03 2.664538237370e+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. PT2108S Sat Aug 28 10:38:28 2021 GINC-DEPAZ17 PAULAPLA 28-Aug-2021 0 Wavefunction etaconazole_RSCONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9371279 RMSD=6.861e-09 Dipole=-1.3753756,-1.655007,-0.1913915 Quadrupole=1.4877835,-7.9819731,6.4941896,1.987264,5.0570852,1.8169501 PG=C01 [X(C14H15Cl2N3O2)] 0 0.8290960465 -1.3782392752 2.4508239099 0 3.9153891029 -1.7510115869 -1.9411452671 0 -2.1497659978 0.6517590325 -0.393922129 0 -1.9541246726 -0.7136054675 1.3709638955 0 -0.1515230897 2.466340588 0.9224320539 0 -0.6612028367 3.3917880814 0.0613059228 0 1.5957031448 3.5327426389 0.1337333048 0 -1.2469327327 0.2530881578 0.617847908 0 -2.9341684803 -0.5134735602 -0.7689505856 0 -2.7049371231 -1.4854170647 0.4112593495 0 -0.9805793004 1.4498041004 1.546646043 0 0.0498798815 -0.3104777177 0.0055845918 0 -4.3755423091 -0.0832690719 -0.9860567092 0 -5.2375778333 -1.2184448325 -1.5423552838 0 1.0151480496 -1.019637423 0.7318541105 0 0.3306870636 -0.047714285 -1.3388414843 0 2.1962180931 -1.4685409173 0.1464259814 0 1.5009735326 -0.4787791111 -1.9525380676 0 1.1903132088 2.560301472 0.938429356 0 2.4214209927 -1.1904001542 -1.1952028551 0 0.4234344325 4.0048552269 -0.3768037438 0 -2.5174336942 -0.9292743054 -1.6912728137 0 -3.6289829386 -1.7981884717 0.8956736103 0 -2.1288488803 -2.3633062485 0.1085463239 0 -0.4693343801 1.1036160141 2.4424066693 0 -1.9369270215 1.8884431491 1.8246552782 0 -4.3779786454 0.7612935657 -1.6821108505 0 -4.7787934625 0.27627044 -0.0333655453 0 -6.2661539092 -0.8822557546 -1.6944183124 0 -4.8519011622 -1.5687065891 -2.5047917417 0 -5.2642194648 -2.0737285569 -0.860364954 0 -0.3898135799 0.5135628311 -1.9175865573 0 2.9228261957 -2.0171334279 0.7297918727 0 1.6886449924 -0.2608291841 -2.9955344132 0 1.8119776261 1.9190455824 1.542957565 0 0.3688470488 4.8215730603 -1.0794614503 Gaussian 16 28-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF54/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum etaconazole_RS CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.7473137471 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 -0.0445585830 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380851 0.000000 4.592068 6.704723 0.000000 3.058456 6.818905 2.239937 0.000000 4.251869 6.521189 3.003077 3.682745 0.000000 5.539309 7.169616 3.151319 4.499012 1.362998 0.000000 5.484008 6.132220 4.754685 5.671286 2.193640 2.262463 0.000000 3.214176 6.100363 1.413409 1.414850 2.488208 3.241027 4.367045 0.000000 5.027616 7.058469 1.453857 2.362154 4.413976 4.594210 6.140557 2.314647 0.000000 4.081752 7.030865 2.350331 1.442375 4.732611 5.299665 6.614715 2.278345 1.546000 0.000000 3.477110 6.810317 2.402015 2.378864 1.452695 2.465672 3.601692 1.538096 3.610119 3.588598 0.000000 2.779656 4.561475 2.433916 2.458212 2.931193 3.770347 4.144434 1.540843 3.089605 3.022263 2.556425 0.000000 6.370036 8.510764 2.417637 3.437460 5.290102 5.193198 7.070024 3.531833 1.519793 2.590257 4.504517 4.540852 0.000000 7.264678 9.177116 3.788290 4.418524 6.746908 6.690978 8.489805 4.770444 2.529987 3.209697 5.897755 5.583702 1.530097 0.000000 1.765805 4.011388 3.752015 3.052654 3.680962 4.766599 4.628062 2.598045 4.255081 3.762813 3.277950 1.400756 5.734766 6.656436 0.000000 4.047255 4.014235 2.744956 3.606497 3.415605 3.843753 4.072888 2.531403 3.346788 3.787460 3.505427 1.398349 4.719567 5.693646 2.387656 0.000000 2.680938 2.719061 4.865719 4.392581 4.647297 5.638696 5.037223 3.878342 5.298201 4.908334 4.535350 2.442891 6.810986 7.627310 1.392540 2.775783 0.000000 4.544232 2.729122 4.127384 4.799845 4.435079 4.869483 4.522589 3.833210 4.590487 4.928544 4.703385 2.442999 5.968580 6.791423 2.781100 1.389968 2.422528 0.000000 4.234373 5.857082 4.071096 4.559939 1.345217 2.211069 1.325714 3.371376 5.419833 5.640809 2.513147 3.226788 6.455297 7.858180 3.590170 3.567445 4.227373 4.205974 0.000000 3.983001 1.761436 4.993130 5.094894 4.947340 5.663730 4.975536 4.339082 5.415003 5.380270 5.105097 2.800065 6.889716 7.666914 2.391717 2.386950 1.388541 1.388231 4.487290 0.000000 6.094075 6.911651 4.226690 5.565191 2.094187 1.320693 1.362994 4.225543 5.642922 6.367954 3.492735 4.348317 6.333571 7.790278 5.179264 4.166226 5.777075 4.873090 2.098732 5.626047 0.000000 5.343949 6.489907 2.077971 3.121077 4.894812 5.018835 6.337045 2.888632 1.094183 2.182909 4.301866 3.139002 2.160005 2.739522 4.284722 3.002190 5.087874 4.052012 5.730607 4.970569 5.892552 0.000000 4.740181 8.060231 3.139010 2.051188 5.502695 6.036534 7.503114 3.155802 2.214550 1.089194 4.241139 4.066887 2.653151 2.977863 4.711786 4.871982 5.882432 6.014117 6.497990 6.430285 7.191426 2.946667 0.000000 3.899495 6.411626 3.056719 2.084644 5.281829 5.939472 6.973974 2.807612 2.200096 1.092796 4.233966 2.995257 3.382951 3.701402 3.475439 3.675080 4.416814 4.579860 5.995620 4.876518 6.877732 2.333837 1.785869 0.000000 2.800999 6.825703 3.327580 2.579707 2.065997 3.307897 3.936370 2.158025 4.359266 3.978262 1.087936 2.864847 5.331184 6.633735 3.104494 4.032795 4.358060 5.069677 2.671762 5.181812 4.142725 5.041295 4.560289 4.496715 0.000000 4.325989 7.853438 2.548877 2.641361 2.082220 2.645169 4.247636 2.146360 3.672940 3.737708 1.088253 3.477308 4.211246 5.646575 4.285545 4.347239 5.582892 5.629395 3.319099 6.131396 3.859654 4.542936 4.161408 4.589034 1.775218 0.000000 6.983722 8.669413 2.576113 4.167932 5.249167 4.875800 6.831039 3.918103 2.131544 3.496995 4.737219 4.858286 1.094433 2.162824 6.171285 4.789975 7.178842 6.014399 6.411672 7.090700 5.939536 2.513908 3.709032 4.245958 5.692656 4.418892 0.000000 6.352718 9.128982 2.680071 3.306168 5.207839 5.164297 7.160080 3.591470 2.137153 2.757193 4.277856 4.864348 1.095217 2.172949 5.986209 5.283562 7.192182 6.609750 6.464628 7.439360 6.409639 3.052170 2.547265 3.742955 5.038391 3.758663 1.764727 0.000000 8.232351 10.221518 4.581391 5.293261 7.446456 7.263986 9.200171 5.641645 3.477732 4.180903 6.624221 6.565761 2.171306 1.092756 7.676134 6.658919 8.680102 7.781882 8.624499 8.707360 8.388716 3.749016 3.808173 4.749893 7.393249 6.229194 2.503320 2.512672 0.000000 7.541096 8.787281 4.085067 4.914243 7.079620 6.982358 8.634709 5.105449 2.793628 3.622119 6.364958 5.649123 2.177154 1.094401 6.723066 5.525584 7.530934 6.469308 8.087820 7.399956 7.963799 2.553512 3.620961 3.856934 7.129023 6.260437 2.516010 3.085001 1.768624 0.000000 6.969661 9.248646 4.164814 4.217285 7.066135 7.204798 8.915116 4.872143 2.805689 2.917716 6.046367 5.665560 2.183455 1.094226 6.563286 5.969644 7.552351 7.035946 8.146833 7.743478 8.338610 3.089501 2.415283 3.294418 6.632853 5.829152 3.081889 2.538122 1.766104 1.768953 0.000000 4.914027 4.864527 2.331970 3.842860 3.454827 3.503405 4.155194 2.689039 2.974544 3.844378 3.636820 2.137980 4.136422 5.161537 3.368109 1.081249 3.856999 2.135659 3.852631 3.365764 3.901859 2.580652 4.873484 3.925027 4.400458 4.276474 4.002784 4.782232 6.043963 4.958919 5.618863 0.000000 2.784572 2.861801 5.840968 5.088707 5.439694 6.522926 5.737392 4.749034 6.229896 5.661793 5.284267 3.419206 7.742748 8.508393 2.152728 3.857077 1.081309 3.403394 4.898780 2.154182 6.613309 6.053216 6.557565 5.101490 4.917202 6.330044 8.175493 8.071992 9.570898 8.432675 8.340235 4.938281 0.000000 5.625855 2.879370 4.725950 5.704479 5.116066 5.311089 4.918551 4.683830 5.137306 5.692927 5.539172 3.419756 6.390923 7.141521 3.863006 2.152696 3.404132 1.081926 4.866537 2.154590 5.162807 4.454101 6.766250 5.350606 6.007478 6.402997 6.290766 7.133770 8.084423 6.688058 7.495857 2.466099 4.299519 0.000000 3.558422 5.480204 4.588347 4.598256 2.130709 3.237419 2.153301 3.603911 5.812742 5.768330 2.831709 3.230987 6.977864 8.310189 3.150981 3.790400 3.684248 4.250268 1.078485 4.187791 3.156602 6.108762 6.621243 5.993846 2.584244 3.759598 7.075098 6.972931 9.142434 8.541427 8.472943 4.335739 4.169979 5.036365 0.000000 7.149295 7.517934 4.919423 6.483748 3.134563 2.099199 2.153625 5.134458 6.282440 7.172763 4.481765 5.255189 6.824619 8.253974 6.149659 4.876340 6.663904 5.489782 3.140070 6.353761 1.078766 6.463527 7.981544 7.698853 5.189346 4.727974 6.275461 6.946387 8.771264 8.373975 8.906437 4.453872 7.520912 5.589635 4.169457 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3058446 0.2024993 0.1697605 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= 2.16D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.07D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93712789615 -1777.93712789631 -0.000000000165 -1777.93712790 2 1.772210288940e+03 -8.244394703467e+03 2.664538237370e+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 5.0187 247.04 0.0015 0.000 84 86 0.43354 85 86 0.12625 85 87 0.52968 -1777.75269395 2 Singlet-A 5.5115 224.96 0.1126 0.000 84 86 -0.10709 84 87 -0.30669 85 86 0.61135 85 87 -0.11154 3 Singlet-A 5.6681 218.74 0.0038 0.000 81 86 0.22318 82 86 0.11567 83 86 0.63902 84 86 -0.14108 4 Singlet-A 5.7863 214.27 0.0014 0.000 81 87 -0.10723 83 87 -0.36188 84 87 0.10446 85 88 0.14250 85 89 0.55388 5 Singlet-A 5.7889 214.18 0.0060 0.000 81 87 0.14968 82 86 -0.11312 83 87 0.52055 84 87 -0.16947 85 88 0.10132 85 89 0.37281 6 Singlet-A 5.8240 212.88 0.0255 0.000 82 86 0.63358 83 86 -0.17975 83 87 0.10148 84 86 -0.16758 85 87 0.12193 7 Singlet-A 5.9492 208.41 0.0281 0.000 81 86 0.63874 83 86 -0.18165 84 86 0.12431 84 87 -0.13124 8 Singlet-A 5.9708 207.65 0.0356 0.000 82 87 0.60492 83 87 -0.17842 84 87 -0.25630 85 86 -0.12264 9 Singlet-A 6.0146 206.14 0.1514 0.000 81 86 -0.10750 81 87 0.13933 82 86 0.16156 84 86 0.22188 84 89 0.14253 85 87 -0.21256 85 88 0.52432 85 89 -0.16358 10 Singlet-A 6.0358 205.41 0.0026 0.000 84 88 0.15071 84 89 0.63643 85 88 -0.15211 PT35242.900S Sat Aug 28 11:14:29 2021 GINC-DEPAZ17 PAULAPLA 28-Aug-2021 0 Electronic spectrum etaconazole_RS CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9371279 RMSD=6.857e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 0.8290960465 -1.3782392752 2.4508239099 0 3.9153891029 -1.7510115869 -1.9411452671 0 -2.1497659978 0.6517590325 -0.393922129 0 -1.9541246726 -0.7136054675 1.3709638955 0 -0.1515230897 2.466340588 0.9224320539 0 -0.6612028367 3.3917880814 0.0613059228 0 1.5957031448 3.5327426389 0.1337333048 0 -1.2469327327 0.2530881578 0.617847908 0 -2.9341684803 -0.5134735602 -0.7689505856 0 -2.7049371231 -1.4854170647 0.4112593495 0 -0.9805793004 1.4498041004 1.546646043 0 0.0498798815 -0.3104777177 0.0055845918 0 -4.3755423091 -0.0832690719 -0.9860567092 0 -5.2375778333 -1.2184448325 -1.5423552838 0 1.0151480496 -1.019637423 0.7318541105 0 0.3306870636 -0.047714285 -1.3388414843 0 2.1962180931 -1.4685409173 0.1464259814 0 1.5009735326 -0.4787791111 -1.9525380676 0 1.1903132088 2.560301472 0.938429356 0 2.4214209927 -1.1904001542 -1.1952028551 0 0.4234344325 4.0048552269 -0.3768037438 0 -2.5174336942 -0.9292743054 -1.6912728137 0 -3.6289829386 -1.7981884717 0.8956736103 0 -2.1288488803 -2.3633062485 0.1085463239 0 -0.4693343801 1.1036160141 2.4424066693 0 -1.9369270215 1.8884431491 1.8246552782 0 -4.3779786454 0.7612935657 -1.6821108505 0 -4.7787934625 0.27627044 -0.0333655453 0 -6.2661539092 -0.8822557546 -1.6944183124 0 -4.8519011622 -1.5687065891 -2.5047917417 0 -5.2642194648 -2.0737285569 -0.860364954 0 -0.3898135799 0.5135628311 -1.9175865573 0 2.9228261957 -2.0171334279 0.7297918727 0 1.6886449924 -0.2608291841 -2.9955344132 0 1.8119776261 1.9190455824 1.542957565 0 0.3688470488 4.8215730603 -1.0794614503 Gaussian 16 28-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF54/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etaconazole_RS CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1096 A 970 A 970 1417 1096 85 85 2029.7473137471 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 -0.0445585830 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380851 0.000000 4.592068 6.704723 0.000000 3.058456 6.818905 2.239937 0.000000 4.251869 6.521189 3.003077 3.682745 0.000000 5.539309 7.169616 3.151319 4.499012 1.362998 0.000000 5.484008 6.132220 4.754685 5.671286 2.193640 2.262463 0.000000 3.214176 6.100363 1.413409 1.414850 2.488208 3.241027 4.367045 0.000000 5.027616 7.058469 1.453857 2.362154 4.413976 4.594210 6.140557 2.314647 0.000000 4.081752 7.030865 2.350331 1.442375 4.732611 5.299665 6.614715 2.278345 1.546000 0.000000 3.477110 6.810317 2.402015 2.378864 1.452695 2.465672 3.601692 1.538096 3.610119 3.588598 0.000000 2.779656 4.561475 2.433916 2.458212 2.931193 3.770347 4.144434 1.540843 3.089605 3.022263 2.556425 0.000000 6.370036 8.510764 2.417637 3.437460 5.290102 5.193198 7.070024 3.531833 1.519793 2.590257 4.504517 4.540852 0.000000 7.264678 9.177116 3.788290 4.418524 6.746908 6.690978 8.489805 4.770444 2.529987 3.209697 5.897755 5.583702 1.530097 0.000000 1.765805 4.011388 3.752015 3.052654 3.680962 4.766599 4.628062 2.598045 4.255081 3.762813 3.277950 1.400756 5.734766 6.656436 0.000000 4.047255 4.014235 2.744956 3.606497 3.415605 3.843753 4.072888 2.531403 3.346788 3.787460 3.505427 1.398349 4.719567 5.693646 2.387656 0.000000 2.680938 2.719061 4.865719 4.392581 4.647297 5.638696 5.037223 3.878342 5.298201 4.908334 4.535350 2.442891 6.810986 7.627310 1.392540 2.775783 0.000000 4.544232 2.729122 4.127384 4.799845 4.435079 4.869483 4.522589 3.833210 4.590487 4.928544 4.703385 2.442999 5.968580 6.791423 2.781100 1.389968 2.422528 0.000000 4.234373 5.857082 4.071096 4.559939 1.345217 2.211069 1.325714 3.371376 5.419833 5.640809 2.513147 3.226788 6.455297 7.858180 3.590170 3.567445 4.227373 4.205974 0.000000 3.983001 1.761436 4.993130 5.094894 4.947340 5.663730 4.975536 4.339082 5.415003 5.380270 5.105097 2.800065 6.889716 7.666914 2.391717 2.386950 1.388541 1.388231 4.487290 0.000000 6.094075 6.911651 4.226690 5.565191 2.094187 1.320693 1.362994 4.225543 5.642922 6.367954 3.492735 4.348317 6.333571 7.790278 5.179264 4.166226 5.777075 4.873090 2.098732 5.626047 0.000000 5.343949 6.489907 2.077971 3.121077 4.894812 5.018835 6.337045 2.888632 1.094183 2.182909 4.301866 3.139002 2.160005 2.739522 4.284722 3.002190 5.087874 4.052012 5.730607 4.970569 5.892552 0.000000 4.740181 8.060231 3.139010 2.051188 5.502695 6.036534 7.503114 3.155802 2.214550 1.089194 4.241139 4.066887 2.653151 2.977863 4.711786 4.871982 5.882432 6.014117 6.497990 6.430285 7.191426 2.946667 0.000000 3.899495 6.411626 3.056719 2.084644 5.281829 5.939472 6.973974 2.807612 2.200096 1.092796 4.233966 2.995257 3.382951 3.701402 3.475439 3.675080 4.416814 4.579860 5.995620 4.876518 6.877732 2.333837 1.785869 0.000000 2.800999 6.825703 3.327580 2.579707 2.065997 3.307897 3.936370 2.158025 4.359266 3.978262 1.087936 2.864847 5.331184 6.633735 3.104494 4.032795 4.358060 5.069677 2.671762 5.181812 4.142725 5.041295 4.560289 4.496715 0.000000 4.325989 7.853438 2.548877 2.641361 2.082220 2.645169 4.247636 2.146360 3.672940 3.737708 1.088253 3.477308 4.211246 5.646575 4.285545 4.347239 5.582892 5.629395 3.319099 6.131396 3.859654 4.542936 4.161408 4.589034 1.775218 0.000000 6.983722 8.669413 2.576113 4.167932 5.249167 4.875800 6.831039 3.918103 2.131544 3.496995 4.737219 4.858286 1.094433 2.162824 6.171285 4.789975 7.178842 6.014399 6.411672 7.090700 5.939536 2.513908 3.709032 4.245958 5.692656 4.418892 0.000000 6.352718 9.128982 2.680071 3.306168 5.207839 5.164297 7.160080 3.591470 2.137153 2.757193 4.277856 4.864348 1.095217 2.172949 5.986209 5.283562 7.192182 6.609750 6.464628 7.439360 6.409639 3.052170 2.547265 3.742955 5.038391 3.758663 1.764727 0.000000 8.232351 10.221518 4.581391 5.293261 7.446456 7.263986 9.200171 5.641645 3.477732 4.180903 6.624221 6.565761 2.171306 1.092756 7.676134 6.658919 8.680102 7.781882 8.624499 8.707360 8.388716 3.749016 3.808173 4.749893 7.393249 6.229194 2.503320 2.512672 0.000000 7.541096 8.787281 4.085067 4.914243 7.079620 6.982358 8.634709 5.105449 2.793628 3.622119 6.364958 5.649123 2.177154 1.094401 6.723066 5.525584 7.530934 6.469308 8.087820 7.399956 7.963799 2.553512 3.620961 3.856934 7.129023 6.260437 2.516010 3.085001 1.768624 0.000000 6.969661 9.248646 4.164814 4.217285 7.066135 7.204798 8.915116 4.872143 2.805689 2.917716 6.046367 5.665560 2.183455 1.094226 6.563286 5.969644 7.552351 7.035946 8.146833 7.743478 8.338610 3.089501 2.415283 3.294418 6.632853 5.829152 3.081889 2.538122 1.766104 1.768953 0.000000 4.914027 4.864527 2.331970 3.842860 3.454827 3.503405 4.155194 2.689039 2.974544 3.844378 3.636820 2.137980 4.136422 5.161537 3.368109 1.081249 3.856999 2.135659 3.852631 3.365764 3.901859 2.580652 4.873484 3.925027 4.400458 4.276474 4.002784 4.782232 6.043963 4.958919 5.618863 0.000000 2.784572 2.861801 5.840968 5.088707 5.439694 6.522926 5.737392 4.749034 6.229896 5.661793 5.284267 3.419206 7.742748 8.508393 2.152728 3.857077 1.081309 3.403394 4.898780 2.154182 6.613309 6.053216 6.557565 5.101490 4.917202 6.330044 8.175493 8.071992 9.570898 8.432675 8.340235 4.938281 0.000000 5.625855 2.879370 4.725950 5.704479 5.116066 5.311089 4.918551 4.683830 5.137306 5.692927 5.539172 3.419756 6.390923 7.141521 3.863006 2.152696 3.404132 1.081926 4.866537 2.154590 5.162807 4.454101 6.766250 5.350606 6.007478 6.402997 6.290766 7.133770 8.084423 6.688058 7.495857 2.466099 4.299519 0.000000 3.558422 5.480204 4.588347 4.598256 2.130709 3.237419 2.153301 3.603911 5.812742 5.768330 2.831709 3.230987 6.977864 8.310189 3.150981 3.790400 3.684248 4.250268 1.078485 4.187791 3.156602 6.108762 6.621243 5.993846 2.584244 3.759598 7.075098 6.972931 9.142434 8.541427 8.472943 4.335739 4.169979 5.036365 0.000000 7.149295 7.517934 4.919423 6.483748 3.134563 2.099199 2.153625 5.134458 6.282440 7.172763 4.481765 5.255189 6.824619 8.253974 6.149659 4.876340 6.663904 5.489782 3.140070 6.353761 1.078766 6.463527 7.981544 7.698853 5.189346 4.727974 6.275461 6.946387 8.771264 8.373975 8.906437 4.453872 7.520912 5.589635 4.169457 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3058446 0.2024993 0.1697605 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= 1.25D-06 NBF= 970 NBsUse= 966 1.00D-06 EigRej= 9.99D-07 NBFU= 966 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1080 1080 1080 1080 1080 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94120378901 -1778.00497802871 -0.063774239695 -1778.00490873294 0.000069295763 -1778.00543183793 -0.000523104988 -1778.00546624098 -0.000034403049 -1778.00547014409 -0.000003903110 -1778.00547062047 -0.000000476385 -1778.00547065496 -0.000000034492 -1778.00547066014 -0.000000005174 -1778.00547066029 -0.000000000156 -1778.00547066066 -0.000000000362 -1778.00547066061 0.000000000042 -1778.00547066 12 1.771900433422e+03 -8.244520294358e+03 2.664905341015e+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. PT35197.500S Sat Aug 28 11:50:07 2021 GINC-DEPAZ17 PAULAPLA 28-Aug-2021 0 Single Point etaconazole_RS CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0054707 RMSD=5.898e-09 Dipole=-1.371051,-1.6090746,-0.1648177 Quadrupole=1.3002163,-7.7815324,6.4813161,1.9138573,4.9236497,1.7705128 PG=C01 [X(C14H15Cl2N3O2)] 0 0.8290960465 -1.3782392752 2.4508239099 0 3.9153891029 -1.7510115869 -1.9411452671 0 -2.1497659978 0.6517590325 -0.393922129 0 -1.9541246726 -0.7136054675 1.3709638955 0 -0.1515230897 2.466340588 0.9224320539 0 -0.6612028367 3.3917880814 0.0613059228 0 1.5957031448 3.5327426389 0.1337333048 0 -1.2469327327 0.2530881578 0.617847908 0 -2.9341684803 -0.5134735602 -0.7689505856 0 -2.7049371231 -1.4854170647 0.4112593495 0 -0.9805793004 1.4498041004 1.546646043 0 0.0498798815 -0.3104777177 0.0055845918 0 -4.3755423091 -0.0832690719 -0.9860567092 0 -5.2375778333 -1.2184448325 -1.5423552838 0 1.0151480496 -1.019637423 0.7318541105 0 0.3306870636 -0.047714285 -1.3388414843 0 2.1962180931 -1.4685409173 0.1464259814 0 1.5009735326 -0.4787791111 -1.9525380676 0 1.1903132088 2.560301472 0.938429356 0 2.4214209927 -1.1904001542 -1.1952028551 0 0.4234344325 4.0048552269 -0.3768037438 0 -2.5174336942 -0.9292743054 -1.6912728137 0 -3.6289829386 -1.7981884717 0.8956736103 0 -2.1288488803 -2.3633062485 0.1085463239 0 -0.4693343801 1.1036160141 2.4424066693 0 -1.9369270215 1.8884431491 1.8246552782 0 -4.3779786454 0.7612935657 -1.6821108505 0 -4.7787934625 0.27627044 -0.0333655453 0 -6.2661539092 -0.8822557546 -1.6944183124 0 -4.8519011622 -1.5687065891 -2.5047917417 0 -5.2642194648 -2.0737285569 -0.860364954 0 -0.3898135799 0.5135628311 -1.9175865573 0 2.9228261957 -2.0171334279 0.7297918727 0 1.6886449924 -0.2608291841 -2.9955344132 0 1.8119776261 1.9190455824 1.542957565 0 0.3688470488 4.8215730603 -1.0794614503