Gaussian 16 GINC-CIBELES2-324 PAULAPLA Optimization propiconazole_RR CONF39 water EM64L-G16RevC.01 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2622197/Gau-22100.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2622197/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF39/op #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 propiconazole_RR CONF39 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 37 38 39 35 35 16 16 14 14 14 12 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 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 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 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 0 1 1 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 -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 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7323 1.7272 1.3938 1.4262 1.3953 1.4185 1.3355 1.4389 1.3332 1.3063 1.3106 1.346 1.5289 1.5298 1.5371 1.5178 1.0929 1.0948 1.0895 1.5219 1.0953 1.0953 1.0881 1.0882 1.3941 1.3915 1.5208 1.0941 1.0919 1.3866 1.3845 1.0807 1.0917 1.0918 1.0906 1.3837 1.0809 1.383 1.0808 1.0777 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.3468 107.6775 121.7197 109.7143 128.3366 102.2814 101.9085 105.6343 109.9088 111.6635 108.3851 111.1489 109.9721 103.2392 112.9498 106.7258 112.8508 111.2817 109.5248 104.6324 110.9658 108.5049 111.5382 112.8389 108.3129 114.3901 109.8063 106.9092 110.0185 109.4039 105.9284 111.8309 107.9943 109.2225 109.8585 110.4367 107.3647 123.3887 119.5022 117.1079 111.9635 109.489 109.7551 109.7365 109.3104 106.4321 121.9672 116.1425 121.8866 122.2737 119.5478 118.1778 111.4907 111.1552 111.514 107.4828 107.5299 107.456 118.9741 120.2805 120.7454 118.7709 120.1802 121.0489 110.5356 123.2656 126.1774 119.1461 119.887 120.9661 115.5505 121.4357 123.0135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 32.014 148.7379 -88.9358 -19.0152 103.183 -136.4046 -32.0627 -149.8144 89.2213 19.5664 -100.8561 140.2574 175.8611 0.9332 -98.7063 22.283 138.7436 75.2028 -163.8078 -47.3472 -1.0177 -179.4294 -175.516 6.0723 -0.5867 179.239 0.602 178.9568 0.007 -179.8157 -61.2937 178.8045 60.561 53.6935 -66.2083 175.5482 175.383 55.4813 -62.7622 -48.4975 131.9001 -166.1805 14.217 73.7925 -105.81 -0.3862 119.6543 -118.154 -122.6506 -2.6102 119.5816 113.7513 -126.2082 -4.0165 60.9895 -63.2598 -177.7386 177.6256 53.3764 -61.1025 -57.8103 177.9404 63.4616 -179.3103 58.7535 -57.7297 -55.1741 -177.1103 66.4064 60.8025 -61.1338 -177.617 -1.7659 178.961 177.8455 -1.4277 -178.8096 0.8771 1.5633 -178.75 -59.1091 60.7956 -179.318 62.6853 -177.4101 -57.5236 179.055 -61.0403 58.8461 -178.9885 0.9776 0.3247 -179.7093 -0.5843 179.3881 179.7248 -0.3027 -179.5941 0.7236 0.4399 -179.2423 179.7213 -0.5988 -0.2509 179.429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2192.1942396158 39 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= 602 RedAO= T EigKep= 1.97D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.29D-07 NBFU= 599 Berny optimization. local minimum Step number 16 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00282 0.00414 0.00487 0.00504 0.00562 0.01106 0.01559 0.01838 0.01945 0.02214 0.02258 0.02271 0.02285 0.02304 0.02305 0.02315 0.02658 0.02680 0.03481 0.03667 0.03743 0.04308 0.04366 0.04674 0.04889 0.04926 0.04946 0.05369 0.05515 0.05555 0.05613 0.05670 0.06772 0.07031 0.07822 0.08366 0.08496 0.08574 0.09602 0.10457 0.10891 0.11244 0.12222 0.12358 0.12840 0.15079 0.15795 0.15904 0.15978 0.16000 0.16001 0.16007 0.16017 0.16052 0.16176 0.19848 0.21150 0.21544 0.21906 0.22285 0.22436 0.22461 0.23436 0.24365 0.24674 0.25004 0.25141 0.26907 0.28152 0.28906 0.29625 0.29807 0.30204 0.30430 0.31346 0.32499 0.34213 0.34250 0.34255 0.34362 0.34484 0.34611 0.34630 0.34761 0.34855 0.34964 0.35037 0.35110 0.35860 0.35904 0.35924 0.36147 0.36301 0.36775 0.39359 0.39451 0.40550 0.42026 0.43617 0.45207 0.46264 0.47892 0.48365 0.48723 0.49271 0.53414 0.54790 0.57761 0.60569 0.64519 -2.68878346e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A68 A69 A70 A71 A72 A73 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33708 3.32916 2.67011 2.74737 2.67375 2.72261 2.57532 2.74304 2.53915 2.49591 2.50693 2.57553 2.90286 2.91231 2.91496 2.87592 2.06346 2.06690 2.05739 2.89086 2.07093 2.07341 2.05654 2.05539 2.64757 2.64190 2.89035 2.07209 2.06787 2.63158 2.62713 2.04376 2.06935 2.06940 2.06729 2.62390 2.04349 2.62345 2.04457 2.03696 2.03864 1.88962 1.86372 2.13836 1.91117 2.22942 1.79020 1.79059 1.83475 1.91976 1.95311 1.89192 1.94120 1.92062 1.80388 1.94723 1.84544 1.98644 1.94476 1.92780 1.82552 1.91971 1.87888 1.94425 1.97632 1.91576 1.98116 1.89848 1.87605 1.92015 1.91874 1.86521 1.96346 1.89647 1.88871 1.89933 1.91530 1.89960 2.16240 2.07665 2.04413 1.96102 1.90645 1.90122 1.91719 1.91254 1.86276 2.13599 2.01868 2.12849 2.13510 2.07064 2.07738 1.93965 1.93538 1.94425 1.87903 1.88179 1.88104 2.07056 2.10208 2.11054 2.06738 2.10548 2.11031 1.92742 2.14228 2.21340 2.07494 2.08784 2.12040 2.00530 2.12463 2.15323 0.55550 2.58889 -1.55377 -0.27693 1.86441 -2.32231 -0.61561 -2.66797 1.50148 0.43126 -1.65840 2.53800 3.06132 0.01151 -1.60339 0.50082 2.56082 1.42875 -2.75023 -0.69022 -0.01319 3.14155 -3.05691 0.09783 -0.00645 3.12844 0.00854 3.13632 -0.00107 -3.13584 -0.92772 -3.03028 1.17602 1.06951 -1.03305 -3.10994 -3.08729 1.09334 -0.98355 -0.83867 2.30435 -2.88500 0.25803 1.30137 -1.83880 -0.09392 1.97919 -2.13460 -2.20895 -0.13584 2.03355 1.88033 -2.32974 -0.16035 1.07423 -1.06956 -3.08314 3.10727 0.96347 -1.05011 -0.97307 -3.11686 1.15274 -3.12547 1.02562 -1.00292 -0.99365 -3.12575 1.12889 1.05587 -1.07623 -3.10477 -0.03207 3.11830 3.10811 -0.02469 -3.11956 0.00906 0.02336 -3.13120 -1.04443 1.04496 3.13994 1.08157 -3.11223 -1.01725 3.12269 -1.07111 1.02387 -3.12502 0.01472 0.00834 -3.13510 -0.00563 3.13212 -3.13421 0.00354 -3.13504 0.01068 0.00842 -3.12905 3.13373 -0.01202 -0.00401 3.13343 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00004 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00006 -0.00004 0.00005 -0.00005 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00008 -0.00008 -0.00010 0.00032 0.00031 0.00031 -0.00021 -0.00027 -0.00018 0.00039 0.00041 0.00046 0.00004 -0.00003 -0.00045 -0.00050 -0.00054 -0.00036 -0.00042 -0.00046 0.00002 -0.00000 -0.00005 -0.00007 0.00003 0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00004 0.00000 0.00006 -0.00001 0.00003 0.00009 -0.00006 -0.00002 0.00004 0.00008 0.00014 0.00005 0.00011 0.00013 0.00018 -0.00044 -0.00045 -0.00046 -0.00042 -0.00044 -0.00045 -0.00043 -0.00044 -0.00045 -0.00006 -0.00011 -0.00008 -0.00007 -0.00013 -0.00010 -0.00006 -0.00012 -0.00009 -0.00013 -0.00012 -0.00012 -0.00007 -0.00006 -0.00006 -0.00010 -0.00009 -0.00009 -0.00002 0.00003 -0.00007 -0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 0.00003 0.00004 0.00004 0.00006 0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00000 3.33708 3.32916 2.67006 2.74742 2.67373 2.72262 2.57534 2.74302 2.53912 2.49587 2.50692 2.57552 2.90289 2.91233 2.91493 2.87589 2.06346 2.06691 2.05739 2.89085 2.07094 2.07342 2.05654 2.05539 2.64757 2.64190 2.89035 2.07209 2.06786 2.63159 2.62713 2.04376 2.06935 2.06940 2.06729 2.62391 2.04349 2.62346 2.04457 2.03696 2.03864 1.88962 1.86364 2.13834 1.91116 2.22945 1.79019 1.79058 1.83477 1.91981 1.95313 1.89189 1.94120 1.92057 1.80388 1.94722 1.84544 1.98644 1.94477 1.92780 1.82549 1.91971 1.87889 1.94425 1.97639 1.91571 1.98120 1.89850 1.87602 1.92015 1.91872 1.86519 1.96346 1.89646 1.88877 1.89929 1.91535 1.89954 2.16241 2.07665 2.04413 1.96100 1.90646 1.90124 1.91718 1.91254 1.86275 2.13599 2.01868 2.12849 2.13510 2.07065 2.07736 1.93966 1.93540 1.94426 1.87902 1.88177 1.88103 2.07056 2.10207 2.11055 2.06739 2.10547 2.11032 1.92744 2.14230 2.21337 2.07495 2.08784 2.12039 2.00532 2.12463 2.15322 0.55542 2.58881 -1.55387 -0.27660 1.86473 -2.32200 -0.61582 -2.66824 1.50130 0.43165 -1.65799 2.53846 3.06137 0.01147 -1.60384 0.50031 2.56028 1.42839 -2.75065 -0.69068 -0.01317 3.14155 -3.05696 0.09775 -0.00642 3.12845 0.00854 3.13635 -0.00109 -3.13584 -0.92776 -3.03028 1.17608 1.06950 -1.03302 -3.10985 -3.08735 1.09332 -0.98351 -0.83859 2.30449 -2.88494 0.25813 1.30149 -1.83862 -0.09435 1.97874 -2.13507 -2.20937 -0.13628 2.03310 1.87990 -2.33018 -0.16081 1.07417 -1.06967 -3.08322 3.10719 0.96335 -1.05020 -0.97313 -3.11698 1.15265 -3.12559 1.02550 -1.00305 -0.99372 -3.12581 1.12883 1.05577 -1.07631 -3.10487 -0.03209 3.11833 3.10804 -0.02472 -3.11960 0.00904 0.02337 -3.13117 -1.04438 1.04501 3.13999 1.08161 -3.11218 -1.01720 3.12272 -1.07107 1.02391 -3.12496 0.01476 0.00836 -3.13510 -0.00562 3.13211 -3.13421 0.00352 -3.13503 0.01069 0.00844 -3.12903 3.13371 -0.01204 -0.00401 3.13343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001473 0.000379 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.329368e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7659 1.7617 1.413 1.4538 1.4149 1.4407 1.3628 1.4516 1.3437 1.3208 1.3266 1.3629 1.5361 1.5411 1.5425 1.5219 1.0919 1.0938 1.0887 1.5298 1.0959 1.0972 1.0883 1.0877 1.401 1.398 1.5295 1.0965 1.0943 1.3926 1.3902 1.0815 1.0951 1.0951 1.094 1.3885 1.0814 1.3883 1.0819 1.0779 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|-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 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.267 106.7835 122.519 109.502 127.7362 102.5711 102.5932 105.1235 109.9942 111.9051 108.3991 111.2226 110.0436 103.355 111.568 105.7356 113.8148 111.4266 110.4549 104.5944 109.9914 107.652 111.3973 113.2349 109.765 113.512 108.775 107.49 110.0164 109.9358 106.8686 112.4982 108.6595 108.2153 108.8234 109.7385 108.8388 123.8965 118.9834 117.1201 112.3581 109.2316 108.932 109.8466 109.5804 106.728 122.3832 115.6618 121.9533 122.332 118.6389 119.025 111.134 110.8893 111.3974 107.6604 107.8186 107.7756 118.6344 120.4404 120.9251 118.4524 120.6352 120.9121 110.4333 122.7435 126.8184 118.8855 119.6242 121.4899 114.8953 121.7325 123.371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 31.8281 148.3324 -89.0245 -15.8668 106.823 -133.0587 -35.2716 -152.8636 86.0286 24.7092 -95.0196 145.4166 175.401 0.6592 -91.8675 28.6946 146.7243 81.8612 -157.5766 -39.5469 -0.7557 179.9975 -175.1481 5.605 -0.3696 179.2463 0.4894 179.6981 -0.0615 -179.6703 -53.1543 -173.6221 67.3811 61.2784 -59.1894 -178.1863 -176.8885 62.6437 -56.3532 -48.0523 132.0295 -165.2981 14.7837 74.5628 -105.3554 -5.3812 113.3994 -122.3038 -126.5637 -7.7831 116.5137 107.735 -133.4844 -9.1876 61.5491 -61.2813 -176.6511 178.0333 55.203 -60.1668 -55.7527 -178.5831 66.0471 -179.0761 58.7638 -57.4634 -56.9322 -179.0922 64.6806 60.4969 -61.6632 -177.8904 -1.8378 178.6655 178.0818 -1.4149 -178.7376 0.5194 1.3387 -179.4043 -59.8412 59.8721 179.9054 61.9693 -178.3174 -58.284 178.9167 -61.37 58.6634 -179.0506 0.8433 0.4779 -179.6282 -0.3226 179.4572 -179.5769 0.2029 -179.6245 0.612 0.4822 -179.2813 179.5495 -0.6886 -0.2296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0486268210 PCM SMD-Coulomb. 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4.592709 4.491620 2.430714 4.884762 1.386551 2.761474 5.155597 0.000000 4.497358 2.697456 4.731535 4.111762 5.961463 6.506127 8.000365 3.818076 4.979044 4.569882 4.800832 4.662716 2.431158 5.730007 2.767128 1.384512 6.079954 2.407593 0.000000 4.803925 9.061713 3.040546 3.592131 1.333193 2.182282 1.310631 3.222368 3.957224 4.258851 5.334693 2.495525 4.635785 5.721999 5.246902 5.673582 7.215486 6.618132 6.965305 0.000000 3.949838 1.727183 5.017391 4.970549 6.465535 7.210413 8.512813 4.322478 5.427312 5.385014 5.035996 5.071012 2.793412 5.623269 2.386615 2.381735 5.787524 1.383705 1.382975 7.357029 0.000000 6.524158 10.053562 4.513236 4.009036 2.057225 1.306256 1.345961 4.251285 5.120459 4.816886 6.620664 3.443846 5.667638 7.326053 6.587649 6.341350 8.812341 7.889947 7.682515 2.063344 8.358532 0.000000 4.770535 8.101365 2.031185 3.049660 4.075844 4.836649 4.479623 3.098657 1.092875 2.185485 2.146386 4.136161 4.113982 2.787281 4.773164 4.919646 4.199421 5.951487 6.069665 3.824852 6.500075 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6.789493 2.533294 3.893281 3.310418 4.126012 3.471024 1.398036 5.240632 2.388132 0.000000 4.718623 7.054242 4.415047 5.980221 7.211918 8.210380 8.020286 5.414939 3.909906 5.108368 2.541597 6.650352 5.237771 1.529507 4.904169 5.958325 0.000000 2.680971 2.719354 4.352269 4.865668 5.908428 6.935019 7.832373 3.878094 5.002353 5.238139 4.666677 4.530926 2.442795 5.052714 1.392573 2.776199 5.335349 0.000000 4.544689 2.729257 4.769027 4.130130 6.034903 6.656662 8.113101 3.834859 5.022803 4.531111 4.918071 4.683146 2.442570 5.921238 2.781314 1.390217 6.332792 2.422612 0.000000 4.653364 9.077909 3.069253 3.824217 1.343659 2.210262 1.326608 3.302387 4.102783 4.553603 5.392226 2.509946 4.663824 5.617847 5.189027 5.760602 7.096938 6.562495 7.028372 0.000000 3.983169 1.761715 5.052862 4.992917 6.510418 7.344427 8.551158 4.339629 5.470045 5.345125 5.131865 5.097233 2.799617 5.816104 2.391748 2.387261 6.027682 1.388511 1.388272 7.351746 0.000000 6.480959 10.216508 4.410617 4.131371 2.094088 1.320779 1.362913 4.285756 5.045002 4.937224 6.534213 3.494744 5.745570 7.083374 6.622893 6.493721 8.600796 7.956784 7.846463 2.099008 8.476311 0.000000 4.850944 8.183762 2.041336 3.025075 4.031053 4.595936 4.478548 3.104712 1.091937 2.191424 2.160999 4.140290 4.144777 2.778160 4.826557 4.941599 4.211003 6.012102 6.106237 3.954162 6.547252 4.790467 0.000000 5.254359 6.340016 3.060818 2.085551 4.843964 5.156192 6.232343 2.842161 2.192433 1.093758 2.588331 4.266448 3.071957 4.103285 4.183552 2.934967 5.004146 4.958683 3.947353 5.547450 4.837604 5.960909 2.995452 0.000000 5.989524 7.983841 3.136943 2.052399 4.253872 4.252641 5.138453 3.158376 2.211281 1.088723 3.297440 4.239289 4.100197 4.602245 5.284435 4.255630 5.794417 6.320842 5.476948 4.795142 6.379512 4.781400 2.376479 1.785215 0.000000 3.796473 5.489754 2.712904 3.510512 5.422119 6.254565 6.757532 3.162713 2.142580 2.762975 1.095890 4.630465 2.856080 2.165381 3.106040 3.336715 2.766839 3.742191 3.940553 5.781256 4.096014 6.951377 3.055499 2.460671 3.687837 0.000000 5.245486 7.110234 3.382514 4.040959 6.008339 6.637793 6.895509 4.131734 2.126882 2.782132 1.097200 5.588223 4.324172 2.165336 4.785577 4.712168 2.794003 5.503122 5.439900 6.183513 5.779334 7.100653 2.501957 2.606150 3.249497 1.761433 0.000000 4.176002 6.674807 3.340864 2.625584 2.074169 2.591868 4.240264 2.150071 4.382590 4.017998 5.456668 1.088273 2.760613 6.245771 3.627826 3.321593 7.475397 4.700917 4.464476 3.330651 5.030863 3.823017 4.976903 4.543655 4.605658 5.230879 6.254438 0.000000 2.779077 6.646413 2.731545 3.334790 2.068106 3.277875 3.953320 2.161308 4.124150 4.400416 5.013828 1.087665 2.722988 5.383814 2.972292 3.861769 6.595289 4.204766 4.882607 2.708495 5.002984 4.129292 4.648592 5.000935 5.135850 4.866658 5.994625 1.769686 0.000000 4.742802 8.228343 3.372952 5.117872 5.908439 6.801628 6.268169 4.683253 2.785921 4.236026 2.155823 5.757685 5.141827 1.096502 5.167969 6.072957 2.163441 6.075438 6.873206 5.556339 6.851778 6.940174 2.564096 4.575284 4.680523 3.065782 2.500505 6.711085 5.840028 0.000000 3.047404 6.893607 2.661962 4.684512 5.269102 6.387435 6.068286 3.826488 2.770357 4.203320 2.150322 4.798746 3.973526 1.094267 3.661047 5.074633 2.158383 4.548053 5.763900 5.057443 5.515878 6.742863 3.072941 4.484905 4.972739 2.515407 3.061337 5.738678 4.640390 1.757968 0.000000 4.915712 4.864723 3.839704 2.343069 4.677518 4.988574 6.662291 2.692883 3.937736 2.953773 4.399438 3.598106 2.138579 5.692684 3.369193 1.081509 6.513263 3.857701 2.135736 5.792803 3.366055 6.177123 4.904057 2.562624 3.713423 3.767210 4.820312 3.304715 4.247367 6.408157 5.649735 0.000000 5.706997 7.555169 5.029691 6.340481 7.842457 8.725935 8.587866 5.997660 4.232183 5.273861 2.806090 7.334381 5.861116 2.178599 5.699132 6.410561 1.095051 6.085319 6.767259 7.761376 6.595984 9.094400 4.448374 5.062918 5.826554 3.117847 2.612150 8.119960 7.403626 2.528086 3.075844 6.844992 0.000000 4.387303 6.071855 4.575570 5.991557 7.363072 8.398648 8.433516 5.347934 4.218899 5.246272 2.802628 6.598521 4.861491 2.175550 4.369648 5.470068 1.095077 4.553599 5.634277 7.401981 5.190393 8.936168 4.757065 4.982509 6.063472 2.579366 3.159219 7.327485 6.487747 3.078036 2.515513 6.137917 1.768028 0.000000 5.028314 7.720015 5.067284 6.844685 7.757390 8.825616 8.399940 6.161674 4.725305 6.042257 3.496274 7.263065 6.024136 2.181065 5.527775 6.858280 1.093962 5.936874 7.210182 7.485905 6.768355 9.120261 4.892117 6.030387 6.706036 3.775967 3.796147 8.150598 7.085198 2.508137 2.505341 7.470826 1.768910 1.768447 0.000000 2.784448 2.862110 5.044864 5.839815 6.622742 7.739154 8.449238 4.748538 5.747910 6.166925 5.274401 5.287853 3.419278 5.381811 2.152790 3.857550 5.470897 1.081369 3.403505 7.143374 2.154207 8.697712 6.699352 5.915902 7.254993 4.394849 6.134643 5.525787 4.783432 6.411505 4.783888 4.939056 6.298128 4.622225 5.904035 0.000000 5.626376 2.878822 5.673987 4.728998 6.823432 7.293933 8.907885 4.686332 5.778372 5.075820 5.663369 5.519695 3.419562 6.771525 3.863244 2.153186 7.109922 3.404001 1.081937 7.891743 2.154329 8.519188 6.847679 4.358970 5.912310 4.690434 6.031354 5.168236 5.816483 7.707919 6.717011 2.466325 7.428294 6.393167 8.033054 4.299311 0.000000 4.028026 8.881789 2.947254 4.284997 2.129338 3.236321 2.153066 3.467128 4.102693 4.870890 5.177402 2.827156 4.649403 5.128839 4.894327 5.900812 6.547147 6.248066 7.074317 1.077914 7.200961 3.156117 3.970331 5.803684 5.257635 5.570839 6.059802 3.794697 2.656181 5.075523 4.431548 6.115407 7.304004 6.860658 6.813000 6.693002 8.021443 0.000000 7.552011 11.126589 5.372000 4.866937 3.134502 2.099307 2.153801 5.222504 5.848335 5.601570 7.360634 4.484395 6.680224 7.964517 7.631095 7.315417 9.486196 8.948754 8.675504 3.140583 9.393780 1.078801 5.510775 6.611286 5.265878 7.817847 7.826460 4.680543 5.166930 7.752184 7.699606 6.884418 9.910796 9.861827 10.021893 9.722477 9.273757 4.169174 0.000000 C15H17Cl2N3O2 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3557742 0.1576509 0.1377148 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2169.4908521758 39 39 39 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 -0.0479260322 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 624 A 602 A 602 962 624 89 89 2178.0548993086 39 39 39 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 -0.0489832070 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 624 A 602 A 602 962 624 89 89 2175.8905267687 39 39 39 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 -0.0483258921 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 624 A 602 A 602 962 624 89 89 2171.8270267356 39 39 39 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 -0.0478274736 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 624 A 602 A 602 962 624 89 89 2170.1251137125 39 39 39 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 -0.0479136405 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 624 A 602 A 602 962 624 89 89 2172.3870001729 39 39 39 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 -0.0481782408 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 624 A 602 A 602 962 624 89 89 2173.1802410504 39 39 39 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 -0.0483033296 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 624 A 602 A 602 962 624 89 89 2173.5904282051 39 39 39 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 -0.0483226875 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 624 A 602 A 602 962 624 89 89 2173.4709515744 39 39 39 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 -0.0482842880 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 624 A 602 A 602 962 624 89 89 2172.9490442426 39 39 39 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 -0.0482231628 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 624 A 602 A 602 962 624 89 89 2172.5703573559 39 39 39 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 -0.0481842330 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 624 A 602 A 602 962 624 89 89 2172.4360378501 39 39 39 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 -0.0481750230 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 624 A 602 A 602 962 624 89 89 2172.3827630862 39 39 39 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 -0.0481724359 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 624 A 602 A 602 962 624 89 89 2172.3283084782 39 39 39 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 -0.0481682899 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 624 A 602 A 602 962 624 89 89 2172.2881791098 39 39 39 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 -0.0481646237 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= 602 RedAO= T EigKep= 2.09D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.76D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.72743996794 -1816.94604342941 -0.218603461472 -1817.23473270592 -0.288689276511 -1817.24947289221 -0.014740186290 -1817.25961863986 -0.010145747648 -1817.25998290409 -0.000364264233 -1817.26002238222 -0.000039478125 -1817.26002524776 -0.000002865540 -1817.26002550845 -0.000000260689 -1817.26002553502 -0.000000026578 -1817.26002553818 -0.000000003156 -1817.26002553869 -0.000000000508 -1817.26002553850 0.000000000189 -1817.26002553869 -0.000000000193 -1817.26002553851 0.000000000187 -1817.26002554 15 1.812076513523e+03 -8.660486505902e+03 2.838997935431e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. -1.64651072e+00 7.91727597e-01 -7.31588581e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 7 7 7 6 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 1 1 -0.003961749 0.003418778 0.014737896 -0.000769019 -0.015476005 -0.001702221 -0.004725479 0.005253998 0.014128919 0.011475943 0.005426124 -0.010136136 -0.005019424 -0.010493240 0.005956129 0.013816947 -0.003121597 -0.012755705 -0.003515871 0.014520906 0.003749054 0.009493176 -0.010240360 0.005286660 -0.010062894 0.003927835 -0.007584225 -0.009596875 0.003658758 -0.009613458 -0.001346463 -0.002282548 -0.002116401 0.004498569 -0.006746835 0.003788194 0.001139550 -0.001070144 -0.001035927 0.000145383 0.001239262 0.002235702 0.001537249 -0.002399094 -0.005333465 0.001652603 0.001699811 -0.004601441 -0.002776671 -0.002358879 0.000674708 -0.001549221 -0.003414858 0.003366067 0.001629288 -0.000617794 -0.004769930 -0.010488574 -0.005462788 0.011913001 0.000124692 0.007941386 0.001247479 0.007374776 0.015804706 -0.007092440 0.000886446 0.000030201 0.000952637 0.001044416 -0.001390010 0.001078970 0.001150695 0.000885476 0.000484562 0.001482977 -0.000080873 0.000902535 -0.000829925 0.000696903 -0.001183532 -0.000828700 0.000044788 -0.001925199 -0.001984526 0.000517354 -0.000159251 -0.000466873 0.001782412 -0.000015389 0.001804470 -0.000143608 0.000751467 -0.000496877 0.001945465 0.000266141 -0.001127781 0.000786802 -0.001946701 0.001323422 -0.001852757 -0.000487121 -0.001294356 -0.000027489 0.002054083 -0.000200899 -0.000281686 0.000463709 0.000191596 -0.000965883 -0.000700506 -0.000039083 -0.001451091 -0.000604617 0.000309060 0.000296573 -0.000274248 0.015804706 0.005353835 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26498234098 -1817.26498489242 -0.000002551442 -1817.26498490865 -0.000000016233 -1817.26498492516 -0.000000016510 -1817.26498492687 -0.000000001709 -1817.26498492711 -0.000000000242 -1817.26498492714 -0.000000000024 -1817.26498492728 -0.000000000140 -1817.26498493 8 1.811346613718e+03 -8.620289053443e+03 2.819430400619e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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) PT151168.200S Wed Sep 8 03:50:16 2021 -1.71096805e+00 6.64532695e-01 -8.67009326e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2649849 9.656E-9 9.648E-6 5.3936094,-15.9649667,10.5713573,-8.6914263,3.5697769,-5.5504783 C01 [X(C15H17Cl2N3O2)] -1.0585446 -1.4199686 -0.9919139 0.000002647 0.000003404 -0.000003133 0.000004221 0.000006078 0.000014956 0.000034812 -0.000007089 -0.000001044 0.000010809 0.000001778 -0.000001170 -0.000018018 -0.000005922 0.000000912 0.000007596 0.000024592 -0.000008444 -0.000002305 0.000006804 -0.000008015 -0.000048679 0.000023801 0.000008303 -0.000018496 -0.000007298 -0.000017158 -0.000003071 -0.000005050 0.000008935 0.000011774 0.000001243 0.000014991 0.000006969 0.000017929 0.000004042 0.000010485 -0.000012011 -0.000005365 0.000002099 -0.000003161 -0.000007757 -0.000004761 0.000005293 0.000020289 -0.000000471 0.000003836 0.000010598 0.000006046 0.000002085 -0.000003332 0.000003934 0.000003593 0.000002257 0.000004418 0.000000232 0.000009228 0.000001258 -0.000000089 -0.000010741 0.000002182 -0.000016703 0.000010547 -0.000006250 -0.000020387 -0.000010743 -0.000002017 -0.000003277 -0.000006147 -0.000001035 -0.000007185 -0.000003605 0.000001676 -0.000009824 -0.000011567 -0.000001516 -0.000006742 -0.000002266 -0.000001646 -0.000002267 -0.000007466 -0.000000140 -0.000000673 0.000000466 0.000006090 0.000003221 -0.000000466 -0.000001381 0.000000363 -0.000001673 -0.000004737 0.000002737 -0.000001293 0.000003261 -0.000004753 0.000001192 -0.000000710 -0.000004573 -0.000001486 -0.000000062 -0.000003550 0.000003006 -0.000002349 -0.000000580 0.000000509 0.000001413 0.000005196 0.000011448 0.000005076 -0.000003616 0.000008289 -0.000005914 0.000009134 -0.000005683 -0.000003206 0.000003426 -0.000011413 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-324 PAULAPLA Optimization propiconazole_RR CONF39 water EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF39 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 37 38 39 35 35 16 16 14 14 14 12 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 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 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 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 0 1 1 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF39/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 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7659 1.7617 1.413 1.4538 1.4149 1.4407 1.3628 1.4516 1.3437 1.3208 1.3266 1.3629 1.5361 1.5411 1.5425 1.5219 1.0919 1.0938 1.0887 1.5298 1.0959 1.0972 1.0883 1.0877 1.401 1.398 1.5295 1.0965 1.0943 1.3926 1.3902 1.0815 1.0951 1.0951 1.094 1.3885 1.0814 1.3883 1.0819 1.0779 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|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 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.267 106.7835 122.519 109.502 127.7362 102.5711 102.5932 105.1235 109.9942 111.9051 108.3991 111.2226 110.0436 103.355 111.568 105.7356 113.8148 111.4266 110.4549 104.5944 109.9914 107.652 111.3973 113.2349 109.765 113.512 108.775 107.49 110.0164 109.9358 106.8686 112.4982 108.6595 108.2153 108.8234 109.7385 108.8388 123.8965 118.9834 117.1201 112.3581 109.2316 108.932 109.8466 109.5804 106.728 122.3832 115.6618 121.9533 122.332 118.6389 119.025 111.134 110.8893 111.3974 107.6604 107.8186 107.7756 118.6344 120.4404 120.9251 118.4524 120.6352 120.9121 110.4333 122.7435 126.8184 118.8855 119.6242 121.4899 114.8953 121.7325 123.371 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 31.8281 148.3324 -89.0245 -15.8668 106.823 -133.0587 -35.2716 -152.8636 86.0286 24.7092 -95.0196 145.4166 175.401 0.6592 -91.8675 28.6946 146.7243 81.8612 -157.5766 -39.5469 -0.7557 179.9975 -175.1481 5.605 -0.3696 179.2463 0.4894 179.6981 -0.0615 -179.6703 -53.1543 -173.6221 67.3811 61.2784 -59.1894 -178.1863 -176.8885 62.6437 -56.3532 -48.0523 132.0295 -165.2981 14.7837 74.5628 -105.3554 -5.3812 113.3994 -122.3038 -126.5637 -7.7831 116.5137 107.735 -133.4844 -9.1876 61.5491 -61.2813 -176.6511 178.0333 55.203 -60.1668 -55.7527 -178.5831 66.0471 -179.0761 58.7638 -57.4634 -56.9322 -179.0922 64.6806 60.4969 -61.6632 -177.8904 -1.8378 178.6655 178.0818 -1.4149 -178.7376 0.5194 1.3387 -179.4043 -59.8412 59.8721 179.9054 61.9693 -178.3174 -58.284 178.9167 -61.37 58.6634 -179.0506 0.8433 0.4779 -179.6282 -0.3226 179.4572 -179.5769 0.2029 -179.6245 0.612 0.4822 -179.2813 179.5495 -0.6886 -0.2296 179.5323 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00121 0.00200 0.00271 0.00278 0.00398 0.00442 0.00747 0.01019 0.01228 0.01618 0.01746 0.01818 0.02127 0.02391 0.02463 0.02552 0.02736 0.03004 0.03315 0.03653 0.03724 0.03733 0.03812 0.03916 0.04091 0.04200 0.04478 0.04525 0.04889 0.04959 0.05092 0.05131 0.05792 0.06270 0.06801 0.06967 0.07252 0.07307 0.08383 0.08597 0.09308 0.09990 0.10492 0.11007 0.11188 0.11326 0.11798 0.11948 0.11985 0.12017 0.12222 0.12280 0.13638 0.14073 0.14864 0.15324 0.15457 0.15711 0.17584 0.17729 0.18175 0.19272 0.19904 0.21176 0.21387 0.22045 0.22325 0.22702 0.23686 0.24456 0.24991 0.25217 0.25318 0.26138 0.27951 0.28864 0.28913 0.29240 0.30335 0.31432 0.32050 0.32288 0.32617 0.32781 0.32986 0.33164 0.33263 0.33591 0.33871 0.34070 0.34227 0.34805 0.35187 0.35255 0.36160 0.36367 0.36449 0.37076 0.37346 0.37455 0.37787 0.38581 0.39526 0.41666 0.42596 0.45340 0.46389 0.48630 0.50291 0.52464 0.54742 Angle between quadratic step and forces= 76.30 degrees. 1 2 0.00067014 0.00000015 0.00000009 0.00000001 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 R39 R40 R41 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 A68 A69 A70 A71 A72 A73 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33708 3.32916 2.67011 2.74737 2.67375 2.72261 2.57532 2.74304 2.53915 2.49591 2.50693 2.57553 2.90286 2.91231 2.91496 2.87592 2.06346 2.06690 2.05739 2.89086 2.07093 2.07341 2.05654 2.05539 2.64757 2.64190 2.89035 2.07209 2.06787 2.63158 2.62713 2.04376 2.06935 2.06940 2.06729 2.62390 2.04349 2.62345 2.04457 2.03696 2.03864 1.88962 1.86372 2.13836 1.91117 2.22942 1.79020 1.79059 1.83475 1.91976 1.95311 1.89192 1.94120 1.92062 1.80388 1.94723 1.84544 1.98644 1.94476 1.92780 1.82552 1.91971 1.87888 1.94425 1.97632 1.91576 1.98116 1.89848 1.87605 1.92015 1.91874 1.86521 1.96346 1.89647 1.88871 1.89933 1.91530 1.89960 2.16240 2.07665 2.04413 1.96102 1.90645 1.90122 1.91719 1.91254 1.86276 2.13599 2.01868 2.12849 2.13510 2.07064 2.07738 1.93965 1.93538 1.94425 1.87903 1.88179 1.88104 2.07056 2.10208 2.11054 2.06738 2.10548 2.11031 1.92742 2.14228 2.21340 2.07494 2.08784 2.12040 2.00530 2.12463 2.15323 0.55550 2.58889 -1.55377 -0.27693 1.86441 -2.32231 -0.61561 -2.66797 1.50148 0.43126 -1.65840 2.53800 3.06132 0.01151 -1.60339 0.50082 2.56082 1.42875 -2.75023 -0.69022 -0.01319 3.14155 -3.05691 0.09783 -0.00645 3.12844 0.00854 3.13632 -0.00107 -3.13584 -0.92772 -3.03028 1.17602 1.06951 -1.03305 -3.10994 -3.08729 1.09334 -0.98355 -0.83867 2.30435 -2.88500 0.25803 1.30137 -1.83880 -0.09392 1.97919 -2.13460 -2.20895 -0.13584 2.03355 1.88033 -2.32974 -0.16035 1.07423 -1.06956 -3.08314 3.10727 0.96347 -1.05011 -0.97307 -3.11686 1.15274 -3.12547 1.02562 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-0.00014 -0.00019 0.00003 0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00011 -0.00006 0.00001 -0.00007 -0.00001 0.00005 -0.00018 -0.00013 -0.00006 0.00020 0.00029 0.00015 0.00024 0.00028 0.00037 -0.00062 -0.00063 -0.00067 -0.00063 -0.00064 -0.00067 -0.00064 -0.00065 -0.00069 0.00010 -0.00002 0.00004 0.00008 -0.00004 0.00001 0.00009 -0.00003 0.00003 -0.00049 -0.00047 -0.00047 -0.00036 -0.00034 -0.00034 -0.00040 -0.00038 -0.00038 -0.00005 0.00002 -0.00014 -0.00006 -0.00005 -0.00004 0.00003 0.00004 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00003 -0.00002 0.00011 0.00010 0.00004 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00003 0.00003 -0.00004 -0.00005 -0.00003 -0.00003 3.33704 3.32912 2.66999 2.74747 2.67378 2.72260 2.57536 2.74300 2.53913 2.49587 2.50693 2.57553 2.90289 2.91236 2.91493 2.87586 2.06346 2.06692 2.05739 2.89084 2.07094 2.07343 2.05654 2.05540 2.64758 2.64189 2.89035 2.07209 2.06787 2.63159 2.62713 2.04376 2.06935 2.06940 2.06730 2.62391 2.04350 2.62347 2.04457 2.03696 2.03864 1.88962 1.86359 2.13833 1.91117 2.22946 1.79019 1.79058 1.83477 1.91984 1.95318 1.89188 1.94118 1.92052 1.80386 1.94725 1.84542 1.98643 1.94478 1.92781 1.82549 1.91973 1.87890 1.94422 1.97640 1.91571 1.98124 1.89852 1.87597 1.92017 1.91870 1.86518 1.96345 1.89645 1.88879 1.89928 1.91533 1.89954 2.16239 2.07665 2.04414 1.96099 1.90647 1.90126 1.91718 1.91255 1.86273 2.13598 2.01871 2.12847 2.13509 2.07066 2.07736 1.93965 1.93541 1.94426 1.87902 1.88177 1.88102 2.07059 2.10205 2.11055 2.06740 2.10546 2.11032 1.92743 2.14230 2.21337 2.07496 2.08785 2.12037 2.00533 2.12462 2.15322 0.55544 2.58882 -1.55386 -0.27650 1.86482 -2.32189 -0.61595 -2.66841 1.50121 0.43184 -1.65778 2.53867 3.06145 0.01147 -1.60410 0.50003 2.56002 1.42822 -2.75082 -0.69084 -0.01316 3.14153 -3.05705 0.09764 -0.00642 3.12846 0.00853 3.13636 -0.00109 -3.13584 -0.92783 -3.03033 1.17603 1.06944 -1.03306 -3.10988 -3.08747 1.09321 -0.98361 -0.83847 2.30464 -2.88484 0.25826 1.30165 -1.83843 -0.09454 1.97856 -2.13527 -2.20958 -0.13648 2.03287 1.87969 -2.33040 -0.16104 1.07434 -1.06958 -3.08311 3.10735 0.96343 -1.05010 -0.97297 -3.11689 1.15277 -3.12596 1.02515 -1.00339 -0.99401 -3.12609 1.12855 1.05547 -1.07661 -3.10515 -0.03213 3.11832 3.10798 -0.02476 -3.11961 0.00903 0.02339 -3.13115 -1.04442 1.04498 3.13996 1.08157 -3.11222 -1.01723 3.12265 -1.07114 1.02385 -3.12491 0.01481 0.00838 -3.13508 -0.00561 3.13213 -3.13420 0.00354 -3.13503 0.01070 0.00844 -3.12902 3.13369 -0.01206 -0.00404 3.13340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.002924 0.000670 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.177825e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2172.2881791098 39 39 39 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 -0.0481646237 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.381325 0.000000 3.040781 6.768198 0.000000 4.593952 6.702389 2.245341 0.000000 4.484991 8.241367 2.838136 2.883187 0.000000 5.784201 9.062959 3.833629 3.160116 1.362800 0.000000 5.967700 10.293788 4.102454 4.533891 2.193152 2.262199 0.000000 3.213607 6.101147 1.412964 1.414889 2.484587 3.335390 4.350162 0.000000 4.165082 7.106975 1.453845 2.361167 3.889605 4.563451 4.858137 2.323341 0.000000 5.002323 6.974418 2.351398 1.440741 3.936781 4.234646 5.169635 2.292356 1.542531 0.000000 4.162377 6.571291 2.460989 3.542031 5.231170 6.023228 6.244339 3.306882 1.521874 2.567350 0.000000 3.480938 6.811985 2.416702 2.394500 1.451556 2.468015 3.601541 1.536128 3.621186 3.601188 4.720875 0.000000 2.780554 4.561264 2.448736 2.440421 3.825604 4.692085 5.807197 1.541128 3.139196 3.065669 3.485367 2.521413 0.000000 3.988695 7.148881 3.016533 4.738174 5.771711 6.745300 6.504630 4.174489 2.552234 3.937785 1.529779 5.355445 4.344711 0.000000 1.765909 4.011719 3.025411 3.754257 4.582251 5.663016 6.454554 2.597361 3.867796 4.215600 3.829025 3.264667 1.401034 4.252310 0.000000 4.048020 4.014692 3.591624 2.751892 4.743463 5.325348 6.789493 2.533294 3.893281 3.310418 4.126012 3.471024 1.398036 5.240632 2.388132 0.000000 4.718623 7.054242 4.415047 5.980221 7.211918 8.210380 8.020286 5.414939 3.909906 5.108368 2.541597 6.650352 5.237771 1.529507 4.904169 5.958325 0.000000 2.680971 2.719354 4.352269 4.865668 5.908428 6.935019 7.832373 3.878094 5.002353 5.238139 4.666677 4.530926 2.442795 5.052714 1.392573 2.776199 5.335349 0.000000 4.544689 2.729257 4.769027 4.130130 6.034903 6.656662 8.113101 3.834859 5.022803 4.531111 4.918071 4.683146 2.442570 5.921238 2.781314 1.390217 6.332792 2.422612 0.000000 4.653364 9.077909 3.069253 3.824217 1.343659 2.210262 1.326608 3.302387 4.102783 4.553603 5.392226 2.509946 4.663824 5.617847 5.189027 5.760602 7.096938 6.562495 7.028372 0.000000 3.983169 1.761715 5.052862 4.992917 6.510418 7.344427 8.551158 4.339629 5.470045 5.345125 5.131865 5.097233 2.799617 5.816104 2.391748 2.387261 6.027682 1.388511 1.388272 7.351746 0.000000 6.480959 10.216508 4.410617 4.131371 2.094088 1.320779 1.362913 4.285756 5.045002 4.937224 6.534213 3.494744 5.745570 7.083374 6.622893 6.493721 8.600796 7.956784 7.846463 2.099008 8.476311 0.000000 4.850944 8.183762 2.041336 3.025075 4.031053 4.595936 4.478548 3.104712 1.091937 2.191424 2.160999 4.140290 4.144777 2.778160 4.826557 4.941599 4.211003 6.012102 6.106237 3.954162 6.547252 4.790467 0.000000 5.254359 6.340016 3.060818 2.085551 4.843964 5.156192 6.232343 2.842161 2.192433 1.093758 2.588331 4.266448 3.071957 4.103285 4.183552 2.934967 5.004146 4.958683 3.947353 5.547450 4.837604 5.960909 2.995452 0.000000 5.989524 7.983841 3.136943 2.052399 4.253872 4.252641 5.138453 3.158376 2.211281 1.088723 3.297440 4.239289 4.100197 4.602245 5.284435 4.255630 5.794417 6.320842 5.476948 4.795142 6.379512 4.781400 2.376479 1.785215 0.000000 3.796473 5.489754 2.712904 3.510512 5.422119 6.254565 6.757532 3.162713 2.142580 2.762975 1.095890 4.630465 2.856080 2.165381 3.106040 3.336715 2.766839 3.742191 3.940553 5.781256 4.096014 6.951377 3.055499 2.460671 3.687837 0.000000 5.245486 7.110234 3.382514 4.040959 6.008339 6.637793 6.895509 4.131734 2.126882 2.782132 1.097200 5.588223 4.324172 2.165336 4.785577 4.712168 2.794003 5.503122 5.439900 6.183513 5.779334 7.100653 2.501957 2.606150 3.249497 1.761433 0.000000 4.176002 6.674807 3.340864 2.625584 2.074169 2.591868 4.240264 2.150071 4.382590 4.017998 5.456668 1.088273 2.760613 6.245771 3.627826 3.321593 7.475397 4.700917 4.464476 3.330651 5.030863 3.823017 4.976903 4.543655 4.605658 5.230879 6.254438 0.000000 2.779077 6.646413 2.731545 3.334790 2.068106 3.277875 3.953320 2.161308 4.124150 4.400416 5.013828 1.087665 2.722988 5.383814 2.972292 3.861769 6.595289 4.204766 4.882607 2.708495 5.002984 4.129292 4.648592 5.000935 5.135850 4.866658 5.994625 1.769686 0.000000 4.742802 8.228343 3.372952 5.117872 5.908439 6.801628 6.268169 4.683253 2.785921 4.236026 2.155823 5.757685 5.141827 1.096502 5.167969 6.072957 2.163441 6.075438 6.873206 5.556339 6.851778 6.940174 2.564096 4.575284 4.680523 3.065782 2.500505 6.711085 5.840028 0.000000 3.047404 6.893607 2.661962 4.684512 5.269102 6.387435 6.068286 3.826488 2.770357 4.203320 2.150322 4.798746 3.973526 1.094267 3.661047 5.074633 2.158383 4.548053 5.763900 5.057443 5.515878 6.742863 3.072941 4.484905 4.972739 2.515407 3.061337 5.738678 4.640390 1.757968 0.000000 4.915712 4.864723 3.839704 2.343069 4.677518 4.988574 6.662291 2.692883 3.937736 2.953773 4.399438 3.598106 2.138579 5.692684 3.369193 1.081509 6.513263 3.857701 2.135736 5.792803 3.366055 6.177123 4.904057 2.562624 3.713423 3.767210 4.820312 3.304715 4.247367 6.408157 5.649735 0.000000 5.706997 7.555169 5.029691 6.340481 7.842457 8.725935 8.587866 5.997660 4.232183 5.273861 2.806090 7.334381 5.861116 2.178599 5.699132 6.410561 1.095051 6.085319 6.767259 7.761376 6.595984 9.094400 4.448374 5.062918 5.826554 3.117847 2.612150 8.119960 7.403626 2.528086 3.075844 6.844992 0.000000 4.387303 6.071855 4.575570 5.991557 7.363072 8.398648 8.433516 5.347934 4.218899 5.246272 2.802628 6.598521 4.861491 2.175550 4.369648 5.470068 1.095077 4.553599 5.634277 7.401981 5.190393 8.936168 4.757065 4.982509 6.063472 2.579366 3.159219 7.327485 6.487747 3.078036 2.515513 6.137917 1.768028 0.000000 5.028314 7.720015 5.067284 6.844685 7.757390 8.825616 8.399940 6.161674 4.725305 6.042257 3.496274 7.263065 6.024136 2.181065 5.527775 6.858280 1.093962 5.936874 7.210182 7.485905 6.768355 9.120261 4.892117 6.030387 6.706036 3.775967 3.796147 8.150598 7.085198 2.508137 2.505341 7.470826 1.768910 1.768447 0.000000 2.784448 2.862110 5.044864 5.839815 6.622742 7.739154 8.449238 4.748538 5.747910 6.166925 5.274401 5.287853 3.419278 5.381811 2.152790 3.857550 5.470897 1.081369 3.403505 7.143374 2.154207 8.697712 6.699352 5.915902 7.254993 4.394849 6.134643 5.525787 4.783432 6.411505 4.783888 4.939056 6.298128 4.622225 5.904035 0.000000 5.626376 2.878822 5.673987 4.728998 6.823432 7.293933 8.907885 4.686332 5.778372 5.075820 5.663369 5.519695 3.419562 6.771525 3.863244 2.153186 7.109922 3.404001 1.081937 7.891743 2.154329 8.519188 6.847679 4.358970 5.912310 4.690434 6.031354 5.168236 5.816483 7.707919 6.717011 2.466325 7.428294 6.393167 8.033054 4.299311 0.000000 4.028026 8.881789 2.947254 4.284997 2.129338 3.236321 2.153066 3.467128 4.102693 4.870890 5.177402 2.827156 4.649403 5.128839 4.894327 5.900812 6.547147 6.248066 7.074317 1.077914 7.200961 3.156117 3.970331 5.803684 5.257635 5.570839 6.059802 3.794697 2.656181 5.075523 4.431548 6.115407 7.304004 6.860658 6.813000 6.693002 8.021443 0.000000 7.552011 11.126589 5.372000 4.866937 3.134502 2.099307 2.153801 5.222504 5.848335 5.601570 7.360634 4.484395 6.680224 7.964517 7.631095 7.315417 9.486196 8.948754 8.675504 3.140583 9.393780 1.078801 5.510775 6.611286 5.265878 7.817847 7.826460 4.680543 5.166930 7.752184 7.699606 6.884418 9.910796 9.861827 10.021893 9.722477 9.273757 4.169174 0.000000 C15H17Cl2N3O2 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3557742 0.1576509 0.1377148 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= 602 RedAO= T EigKep= 2.09D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.76D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26498492712 -1817.26498493 1 1.811346613690e+03 -8.620289058989e+03 2.819430406194e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12057 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= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.51D+02 6.46D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 4.06D+01 8.89D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.08D-01 4.26D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.82D-03 3.75D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.57D-06 2.88D-04. 107 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.59D-08 1.29D-05. 48 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.26D-11 3.76D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.52D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 743 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.671 22.576 262.116 -1.706 38.451 306.203 383.106 26.879 273.337 -0.704 47.801 332.514 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT109733.300S Wed Sep 8 05:06:51 2021 -1.71096765e+00 6.64532896e-01 -8.67008665e-01 3.73670775e+02 2.25757208e+01 2.62116081e+02 -1.70622582e+00 3.84507921e+01 3.06202654e+02 -13.4258 -6.2300 -0.0023 -0.0019 -0.0004 6.8643 19.0918 26.1903 40.0501 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 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9449 26.0719 40.0418 43.8202 64.9606 68.2858 95.9980 109.5243 126.9760 148.8605 169.5169 174.4321 183.6025 205.2056 235.1745 254.3984 263.1247 298.1187 337.0837 350.9832 373.1236 382.4748 402.3964 415.5198 464.7288 485.5261 513.8321 529.6678 574.4911 642.7540 670.0711 677.8810 688.3393 711.7505 720.1650 744.3761 763.7813 790.2978 820.3708 843.1768 855.0087 887.1748 888.3136 891.3136 897.6374 904.5158 910.0614 916.4298 988.0124 992.4715 995.9788 1018.0657 1027.8698 1040.7969 1055.7509 1073.7570 1080.9214 1087.9769 1116.2995 1124.8133 1135.2310 1166.1403 1171.5555 1203.6659 1213.5465 1226.3653 1241.7456 1249.0774 1272.3633 1285.7061 1287.6293 1292.6614 1307.8029 1330.0091 1334.3101 1353.9811 1369.7259 1388.5757 1394.5313 1403.6238 1404.5477 1409.9101 1418.4606 1461.0663 1462.2144 1477.7344 1480.6352 1481.7265 1491.5087 1496.2493 1511.7443 1538.4905 1591.8075 1618.2674 3010.3995 3013.8722 3014.9455 3043.9427 3045.0972 3058.2202 3072.4836 3078.1482 3080.2363 3116.6110 3128.2131 3173.6440 3205.1817 3213.7284 3217.3972 3261.0145 3275.1636 4.9718 6.4484 6.5673 4.7832 4.8648 4.6145 2.2193 2.8960 4.0662 6.6728 6.3911 8.0591 2.6156 13.9488 3.7423 1.6593 2.7786 6.2214 4.9851 6.9977 5.1519 2.5815 10.2415 2.3885 3.6740 3.4460 4.4815 6.1322 4.4664 4.1468 5.0943 4.2564 3.8457 5.4944 3.7316 4.5157 1.2088 6.5020 5.6771 1.5159 2.3378 1.4709 1.4374 1.4170 2.1748 6.2246 1.4290 2.2837 1.7985 2.4393 2.5184 5.9284 4.6251 2.2111 2.8329 4.0207 2.5320 3.1226 2.8171 2.0885 2.0437 1.4887 2.0636 2.7189 2.4015 4.4692 1.7625 1.3528 1.2836 2.0986 1.5382 1.3110 6.1193 1.1340 2.4295 1.6443 1.2341 1.7983 1.6588 1.2711 1.8206 1.7938 1.5300 1.2800 1.0827 1.0530 1.0394 2.7054 2.3823 1.0996 1.0888 3.4513 7.6339 6.4154 1.0530 1.0425 1.0668 1.0939 1.0664 1.0987 1.0920 1.1018 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0.000003263 -0.000004756 0.000001186 -0.000000712 -0.000004573 -0.000001488 -0.000000061 -0.000003551 0.000003006 -0.000002350 -0.000000580 0.000000511 0.000001411 0.000005183 0.000011450 0.000005080 -0.000003626 0.000008277 -0.000005913 0.000009141 -0.000005685 -0.000003204 0.000003437 -0.000011415 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF39 #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 propiconazole_RR CONF39 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 37 38 39 35 35 16 16 14 14 14 12 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 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 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 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 0 1 1 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 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 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 624 A 602 A 602 962 624 89 89 2172.2881791098 39 39 39 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 -0.0481646237 PCM SMD-Coulomb. 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4.344711 0.000000 1.765909 4.011719 3.025411 3.754257 4.582251 5.663016 6.454554 2.597361 3.867796 4.215600 3.829025 3.264667 1.401034 4.252310 0.000000 4.048020 4.014692 3.591624 2.751892 4.743463 5.325348 6.789493 2.533294 3.893281 3.310418 4.126012 3.471024 1.398036 5.240632 2.388132 0.000000 4.718623 7.054242 4.415047 5.980221 7.211918 8.210380 8.020286 5.414939 3.909906 5.108368 2.541597 6.650352 5.237771 1.529507 4.904169 5.958325 0.000000 2.680971 2.719354 4.352269 4.865668 5.908428 6.935019 7.832373 3.878094 5.002353 5.238139 4.666677 4.530926 2.442795 5.052714 1.392573 2.776199 5.335349 0.000000 4.544689 2.729257 4.769027 4.130130 6.034903 6.656662 8.113101 3.834859 5.022803 4.531111 4.918071 4.683146 2.442570 5.921238 2.781314 1.390217 6.332792 2.422612 0.000000 4.653364 9.077909 3.069253 3.824217 1.343659 2.210262 1.326608 3.302387 4.102783 4.553603 5.392226 2.509946 4.663824 5.617847 5.189027 5.760602 7.096938 6.562495 7.028372 0.000000 3.983169 1.761715 5.052862 4.992917 6.510418 7.344427 8.551158 4.339629 5.470045 5.345125 5.131865 5.097233 2.799617 5.816104 2.391748 2.387261 6.027682 1.388511 1.388272 7.351746 0.000000 6.480959 10.216508 4.410617 4.131371 2.094088 1.320779 1.362913 4.285756 5.045002 4.937224 6.534213 3.494744 5.745570 7.083374 6.622893 6.493721 8.600796 7.956784 7.846463 2.099008 8.476311 0.000000 4.850944 8.183762 2.041336 3.025075 4.031053 4.595936 4.478548 3.104712 1.091937 2.191424 2.160999 4.140290 4.144777 2.778160 4.826557 4.941599 4.211003 6.012102 6.106237 3.954162 6.547252 4.790467 0.000000 5.254359 6.340016 3.060818 2.085551 4.843964 5.156192 6.232343 2.842161 2.192433 1.093758 2.588331 4.266448 3.071957 4.103285 4.183552 2.934967 5.004146 4.958683 3.947353 5.547450 4.837604 5.960909 2.995452 0.000000 5.989524 7.983841 3.136943 2.052399 4.253872 4.252641 5.138453 3.158376 2.211281 1.088723 3.297440 4.239289 4.100197 4.602245 5.284435 4.255630 5.794417 6.320842 5.476948 4.795142 6.379512 4.781400 2.376479 1.785215 0.000000 3.796473 5.489754 2.712904 3.510512 5.422119 6.254565 6.757532 3.162713 2.142580 2.762975 1.095890 4.630465 2.856080 2.165381 3.106040 3.336715 2.766839 3.742191 3.940553 5.781256 4.096014 6.951377 3.055499 2.460671 3.687837 0.000000 5.245486 7.110234 3.382514 4.040959 6.008339 6.637793 6.895509 4.131734 2.126882 2.782132 1.097200 5.588223 4.324172 2.165336 4.785577 4.712168 2.794003 5.503122 5.439900 6.183513 5.779334 7.100653 2.501957 2.606150 3.249497 1.761433 0.000000 4.176002 6.674807 3.340864 2.625584 2.074169 2.591868 4.240264 2.150071 4.382590 4.017998 5.456668 1.088273 2.760613 6.245771 3.627826 3.321593 7.475397 4.700917 4.464476 3.330651 5.030863 3.823017 4.976903 4.543655 4.605658 5.230879 6.254438 0.000000 2.779077 6.646413 2.731545 3.334790 2.068106 3.277875 3.953320 2.161308 4.124150 4.400416 5.013828 1.087665 2.722988 5.383814 2.972292 3.861769 6.595289 4.204766 4.882607 2.708495 5.002984 4.129292 4.648592 5.000935 5.135850 4.866658 5.994625 1.769686 0.000000 4.742802 8.228343 3.372952 5.117872 5.908439 6.801628 6.268169 4.683253 2.785921 4.236026 2.155823 5.757685 5.141827 1.096502 5.167969 6.072957 2.163441 6.075438 6.873206 5.556339 6.851778 6.940174 2.564096 4.575284 4.680523 3.065782 2.500505 6.711085 5.840028 0.000000 3.047404 6.893607 2.661962 4.684512 5.269102 6.387435 6.068286 3.826488 2.770357 4.203320 2.150322 4.798746 3.973526 1.094267 3.661047 5.074633 2.158383 4.548053 5.763900 5.057443 5.515878 6.742863 3.072941 4.484905 4.972739 2.515407 3.061337 5.738678 4.640390 1.757968 0.000000 4.915712 4.864723 3.839704 2.343069 4.677518 4.988574 6.662291 2.692883 3.937736 2.953773 4.399438 3.598106 2.138579 5.692684 3.369193 1.081509 6.513263 3.857701 2.135736 5.792803 3.366055 6.177123 4.904057 2.562624 3.713423 3.767210 4.820312 3.304715 4.247367 6.408157 5.649735 0.000000 5.706997 7.555169 5.029691 6.340481 7.842457 8.725935 8.587866 5.997660 4.232183 5.273861 2.806090 7.334381 5.861116 2.178599 5.699132 6.410561 1.095051 6.085319 6.767259 7.761376 6.595984 9.094400 4.448374 5.062918 5.826554 3.117847 2.612150 8.119960 7.403626 2.528086 3.075844 6.844992 0.000000 4.387303 6.071855 4.575570 5.991557 7.363072 8.398648 8.433516 5.347934 4.218899 5.246272 2.802628 6.598521 4.861491 2.175550 4.369648 5.470068 1.095077 4.553599 5.634277 7.401981 5.190393 8.936168 4.757065 4.982509 6.063472 2.579366 3.159219 7.327485 6.487747 3.078036 2.515513 6.137917 1.768028 0.000000 5.028314 7.720015 5.067284 6.844685 7.757390 8.825616 8.399940 6.161674 4.725305 6.042257 3.496274 7.263065 6.024136 2.181065 5.527775 6.858280 1.093962 5.936874 7.210182 7.485905 6.768355 9.120261 4.892117 6.030387 6.706036 3.775967 3.796147 8.150598 7.085198 2.508137 2.505341 7.470826 1.768910 1.768447 0.000000 2.784448 2.862110 5.044864 5.839815 6.622742 7.739154 8.449238 4.748538 5.747910 6.166925 5.274401 5.287853 3.419278 5.381811 2.152790 3.857550 5.470897 1.081369 3.403505 7.143374 2.154207 8.697712 6.699352 5.915902 7.254993 4.394849 6.134643 5.525787 4.783432 6.411505 4.783888 4.939056 6.298128 4.622225 5.904035 0.000000 5.626376 2.878822 5.673987 4.728998 6.823432 7.293933 8.907885 4.686332 5.778372 5.075820 5.663369 5.519695 3.419562 6.771525 3.863244 2.153186 7.109922 3.404001 1.081937 7.891743 2.154329 8.519188 6.847679 4.358970 5.912310 4.690434 6.031354 5.168236 5.816483 7.707919 6.717011 2.466325 7.428294 6.393167 8.033054 4.299311 0.000000 4.028026 8.881789 2.947254 4.284997 2.129338 3.236321 2.153066 3.467128 4.102693 4.870890 5.177402 2.827156 4.649403 5.128839 4.894327 5.900812 6.547147 6.248066 7.074317 1.077914 7.200961 3.156117 3.970331 5.803684 5.257635 5.570839 6.059802 3.794697 2.656181 5.075523 4.431548 6.115407 7.304004 6.860658 6.813000 6.693002 8.021443 0.000000 7.552011 11.126589 5.372000 4.866937 3.134502 2.099307 2.153801 5.222504 5.848335 5.601570 7.360634 4.484395 6.680224 7.964517 7.631095 7.315417 9.486196 8.948754 8.675504 3.140583 9.393780 1.078801 5.510775 6.611286 5.265878 7.817847 7.826460 4.680543 5.166930 7.752184 7.699606 6.884418 9.910796 9.861827 10.021893 9.722477 9.273757 4.169174 0.000000 C15H17Cl2N3O2 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3557742 0.1576509 0.1377148 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= 602 RedAO= T EigKep= 2.09D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.76D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26498492741 -1817.26498492725 0.000000000168 -1817.26498493 2 1.811346613643e+03 -8.620289063009e+03 2.819430410260e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. PT1720.600S Wed Sep 8 05:08:09 2021 GINC-CIBELES2-324 PAULAPLA 08-Sep-2021 0 Wavefunction propiconazole_RR CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2649849 RMSD=8.838e-09 Dipole=-1.0585446,-1.4199685,-0.9919137 Quadrupole=5.3936124,-15.9649713,10.5713589,-8.6914259,3.5697773,-5.5504805 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.3328887727 -0.9221882743 2.2552469043 0 0.3094941977 -5.2790894062 -0.8372307667 0 -0.6256808606 1.3369019164 0.2410142816 0 0.659146409 1.3705583545 -1.6000840994 0 1.8374844203 2.674993878 0.6852459983 0 2.5235597027 3.4839286896 -0.1704113084 0 1.4109998516 4.715453706 1.3668261544 0 0.556013908 0.7944010932 -0.3119388289 0 -1.5671736184 1.5756319434 -0.8407732968 0 -0.6838619557 1.5070967703 -2.1034941464 0 -2.7019097656 0.5615652283 -0.8288415314 0 1.7732607493 1.234876625 0.5150925561 0 0.5001195994 -0.743652034 -0.3915819802 0 -3.5443948004 0.6034154891 0.4473604393 0 0.1053298557 -1.5672296907 0.6708482272 0 0.8625711715 -1.3737668686 -1.5857713555 0 -4.6621466275 -0.4406076419 0.4411327676 0 0.0435881379 -2.9527935104 0.5457117022 0 0.8134565711 -2.7542228099 -1.7427205384 0 1.1777098878 3.4273581138 1.5819433452 0 0.3947774248 -3.5275489732 -0.6684891892 0 2.238397378 4.6908164312 0.2840806139 0 -1.9545361266 2.5836798422 -0.6791708605 0 -0.9404041946 0.6433603859 -2.7235356344 0 -0.72088475 2.4149122381 -2.7033430211 0 -2.2808042807 -0.4406239137 -0.9676287435 0 -3.3348353658 0.7646556084 -1.7017712416 0 2.6789060727 0.903091352 0.0110449154 0 1.7324255309 0.7775098292 1.501075482 0 -3.9722256462 1.6061333307 0.5649830017 0 -2.8914456098 0.436463052 1.3094541565 0 1.1807761771 -0.7619207633 -2.4188692189 0 -5.3430171807 -0.2850417924 -0.4022836959 0 -4.2513103015 -1.4519735174 0.3542670548 0 -5.2531582882 -0.3980526449 1.360723666 0 -0.2702948652 -3.5648058584 1.3801438025 0 1.0920951365 -3.2125270513 -2.6823514309 0 0.5648571907 3.0031070128 2.3606096167 0 2.6429053469 5.5798373098 -0.1739881165 Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF39 #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 propiconazole_RR CONF39 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 37 38 39 35 35 16 16 14 14 14 12 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 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 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 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 0 1 1 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 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 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 624 A 602 A 602 962 624 89 89 2172.2881791098 39 39 39 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 -0.0481646237 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381325 0.000000 3.040781 6.768198 0.000000 4.593952 6.702389 2.245341 0.000000 4.484991 8.241367 2.838136 2.883187 0.000000 5.784201 9.062959 3.833629 3.160116 1.362800 0.000000 5.967700 10.293788 4.102454 4.533891 2.193152 2.262199 0.000000 3.213607 6.101147 1.412964 1.414889 2.484587 3.335390 4.350162 0.000000 4.165082 7.106975 1.453845 2.361167 3.889605 4.563451 4.858137 2.323341 0.000000 5.002323 6.974418 2.351398 1.440741 3.936781 4.234646 5.169635 2.292356 1.542531 0.000000 4.162377 6.571291 2.460989 3.542031 5.231170 6.023228 6.244339 3.306882 1.521874 2.567350 0.000000 3.480938 6.811985 2.416702 2.394500 1.451556 2.468015 3.601541 1.536128 3.621186 3.601188 4.720875 0.000000 2.780554 4.561264 2.448736 2.440421 3.825604 4.692085 5.807197 1.541128 3.139196 3.065669 3.485367 2.521413 0.000000 3.988695 7.148881 3.016533 4.738174 5.771711 6.745300 6.504630 4.174489 2.552234 3.937785 1.529779 5.355445 4.344711 0.000000 1.765909 4.011719 3.025411 3.754257 4.582251 5.663016 6.454554 2.597361 3.867796 4.215600 3.829025 3.264667 1.401034 4.252310 0.000000 4.048020 4.014692 3.591624 2.751892 4.743463 5.325348 6.789493 2.533294 3.893281 3.310418 4.126012 3.471024 1.398036 5.240632 2.388132 0.000000 4.718623 7.054242 4.415047 5.980221 7.211918 8.210380 8.020286 5.414939 3.909906 5.108368 2.541597 6.650352 5.237771 1.529507 4.904169 5.958325 0.000000 2.680971 2.719354 4.352269 4.865668 5.908428 6.935019 7.832373 3.878094 5.002353 5.238139 4.666677 4.530926 2.442795 5.052714 1.392573 2.776199 5.335349 0.000000 4.544689 2.729257 4.769027 4.130130 6.034903 6.656662 8.113101 3.834859 5.022803 4.531111 4.918071 4.683146 2.442570 5.921238 2.781314 1.390217 6.332792 2.422612 0.000000 4.653364 9.077909 3.069253 3.824217 1.343659 2.210262 1.326608 3.302387 4.102783 4.553603 5.392226 2.509946 4.663824 5.617847 5.189027 5.760602 7.096938 6.562495 7.028372 0.000000 3.983169 1.761715 5.052862 4.992917 6.510418 7.344427 8.551158 4.339629 5.470045 5.345125 5.131865 5.097233 2.799617 5.816104 2.391748 2.387261 6.027682 1.388511 1.388272 7.351746 0.000000 6.480959 10.216508 4.410617 4.131371 2.094088 1.320779 1.362913 4.285756 5.045002 4.937224 6.534213 3.494744 5.745570 7.083374 6.622893 6.493721 8.600796 7.956784 7.846463 2.099008 8.476311 0.000000 4.850944 8.183762 2.041336 3.025075 4.031053 4.595936 4.478548 3.104712 1.091937 2.191424 2.160999 4.140290 4.144777 2.778160 4.826557 4.941599 4.211003 6.012102 6.106237 3.954162 6.547252 4.790467 0.000000 5.254359 6.340016 3.060818 2.085551 4.843964 5.156192 6.232343 2.842161 2.192433 1.093758 2.588331 4.266448 3.071957 4.103285 4.183552 2.934967 5.004146 4.958683 3.947353 5.547450 4.837604 5.960909 2.995452 0.000000 5.989524 7.983841 3.136943 2.052399 4.253872 4.252641 5.138453 3.158376 2.211281 1.088723 3.297440 4.239289 4.100197 4.602245 5.284435 4.255630 5.794417 6.320842 5.476948 4.795142 6.379512 4.781400 2.376479 1.785215 0.000000 3.796473 5.489754 2.712904 3.510512 5.422119 6.254565 6.757532 3.162713 2.142580 2.762975 1.095890 4.630465 2.856080 2.165381 3.106040 3.336715 2.766839 3.742191 3.940553 5.781256 4.096014 6.951377 3.055499 2.460671 3.687837 0.000000 5.245486 7.110234 3.382514 4.040959 6.008339 6.637793 6.895509 4.131734 2.126882 2.782132 1.097200 5.588223 4.324172 2.165336 4.785577 4.712168 2.794003 5.503122 5.439900 6.183513 5.779334 7.100653 2.501957 2.606150 3.249497 1.761433 0.000000 4.176002 6.674807 3.340864 2.625584 2.074169 2.591868 4.240264 2.150071 4.382590 4.017998 5.456668 1.088273 2.760613 6.245771 3.627826 3.321593 7.475397 4.700917 4.464476 3.330651 5.030863 3.823017 4.976903 4.543655 4.605658 5.230879 6.254438 0.000000 2.779077 6.646413 2.731545 3.334790 2.068106 3.277875 3.953320 2.161308 4.124150 4.400416 5.013828 1.087665 2.722988 5.383814 2.972292 3.861769 6.595289 4.204766 4.882607 2.708495 5.002984 4.129292 4.648592 5.000935 5.135850 4.866658 5.994625 1.769686 0.000000 4.742802 8.228343 3.372952 5.117872 5.908439 6.801628 6.268169 4.683253 2.785921 4.236026 2.155823 5.757685 5.141827 1.096502 5.167969 6.072957 2.163441 6.075438 6.873206 5.556339 6.851778 6.940174 2.564096 4.575284 4.680523 3.065782 2.500505 6.711085 5.840028 0.000000 3.047404 6.893607 2.661962 4.684512 5.269102 6.387435 6.068286 3.826488 2.770357 4.203320 2.150322 4.798746 3.973526 1.094267 3.661047 5.074633 2.158383 4.548053 5.763900 5.057443 5.515878 6.742863 3.072941 4.484905 4.972739 2.515407 3.061337 5.738678 4.640390 1.757968 0.000000 4.915712 4.864723 3.839704 2.343069 4.677518 4.988574 6.662291 2.692883 3.937736 2.953773 4.399438 3.598106 2.138579 5.692684 3.369193 1.081509 6.513263 3.857701 2.135736 5.792803 3.366055 6.177123 4.904057 2.562624 3.713423 3.767210 4.820312 3.304715 4.247367 6.408157 5.649735 0.000000 5.706997 7.555169 5.029691 6.340481 7.842457 8.725935 8.587866 5.997660 4.232183 5.273861 2.806090 7.334381 5.861116 2.178599 5.699132 6.410561 1.095051 6.085319 6.767259 7.761376 6.595984 9.094400 4.448374 5.062918 5.826554 3.117847 2.612150 8.119960 7.403626 2.528086 3.075844 6.844992 0.000000 4.387303 6.071855 4.575570 5.991557 7.363072 8.398648 8.433516 5.347934 4.218899 5.246272 2.802628 6.598521 4.861491 2.175550 4.369648 5.470068 1.095077 4.553599 5.634277 7.401981 5.190393 8.936168 4.757065 4.982509 6.063472 2.579366 3.159219 7.327485 6.487747 3.078036 2.515513 6.137917 1.768028 0.000000 5.028314 7.720015 5.067284 6.844685 7.757390 8.825616 8.399940 6.161674 4.725305 6.042257 3.496274 7.263065 6.024136 2.181065 5.527775 6.858280 1.093962 5.936874 7.210182 7.485905 6.768355 9.120261 4.892117 6.030387 6.706036 3.775967 3.796147 8.150598 7.085198 2.508137 2.505341 7.470826 1.768910 1.768447 0.000000 2.784448 2.862110 5.044864 5.839815 6.622742 7.739154 8.449238 4.748538 5.747910 6.166925 5.274401 5.287853 3.419278 5.381811 2.152790 3.857550 5.470897 1.081369 3.403505 7.143374 2.154207 8.697712 6.699352 5.915902 7.254993 4.394849 6.134643 5.525787 4.783432 6.411505 4.783888 4.939056 6.298128 4.622225 5.904035 0.000000 5.626376 2.878822 5.673987 4.728998 6.823432 7.293933 8.907885 4.686332 5.778372 5.075820 5.663369 5.519695 3.419562 6.771525 3.863244 2.153186 7.109922 3.404001 1.081937 7.891743 2.154329 8.519188 6.847679 4.358970 5.912310 4.690434 6.031354 5.168236 5.816483 7.707919 6.717011 2.466325 7.428294 6.393167 8.033054 4.299311 0.000000 4.028026 8.881789 2.947254 4.284997 2.129338 3.236321 2.153066 3.467128 4.102693 4.870890 5.177402 2.827156 4.649403 5.128839 4.894327 5.900812 6.547147 6.248066 7.074317 1.077914 7.200961 3.156117 3.970331 5.803684 5.257635 5.570839 6.059802 3.794697 2.656181 5.075523 4.431548 6.115407 7.304004 6.860658 6.813000 6.693002 8.021443 0.000000 7.552011 11.126589 5.372000 4.866937 3.134502 2.099307 2.153801 5.222504 5.848335 5.601570 7.360634 4.484395 6.680224 7.964517 7.631095 7.315417 9.486196 8.948754 8.675504 3.140583 9.393780 1.078801 5.510775 6.611286 5.265878 7.817847 7.826460 4.680543 5.166930 7.752184 7.699606 6.884418 9.910796 9.861827 10.021893 9.722477 9.273757 4.169174 0.000000 C15H17Cl2N3O2 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3557742 0.1576509 0.1377148 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= 602 RedAO= T EigKep= 2.09D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.76D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26498492742 -1817.26498492716 0.000000000254 -1817.26498493 2 1.811346613643e+03 -8.620289063009e+03 2.819430410260e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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 5.0000 247.97 0.0026 0.000 88 90 0.41982 89 90 0.13335 89 91 0.53029 -1817.08123804 2 Singlet-A 5.4402 227.90 0.1645 0.000 88 90 -0.13990 88 91 -0.24956 89 90 0.62556 3 Singlet-A 5.6471 219.56 0.0127 0.000 86 90 0.62549 87 90 -0.20808 88 90 0.18097 4 Singlet-A 5.7387 216.05 0.0054 0.000 89 92 0.52361 89 93 0.43721 5 Singlet-A 5.7806 214.48 0.0201 0.000 86 91 0.56222 87 90 -0.16309 87 91 -0.16764 88 91 0.32526 6 Singlet-A 5.8233 212.91 0.0782 0.000 85 90 -0.24259 86 91 0.21701 87 90 0.50087 88 90 0.26811 89 91 -0.19225 7 Singlet-A 5.9146 209.63 0.0433 0.000 85 91 -0.22151 86 90 -0.12311 87 90 -0.13388 87 91 0.51955 88 90 0.16020 88 91 0.24924 89 91 -0.21063 8 Singlet-A 6.0134 206.18 0.0164 0.000 88 92 0.49884 88 93 0.42548 9 Singlet-A 6.0956 203.40 0.6573 0.000 85 90 -0.24515 86 90 0.20065 87 90 0.16152 88 90 -0.23007 88 91 0.32638 89 90 0.16217 89 91 0.23632 89 92 0.16350 89 93 -0.20310 10 Singlet-A 6.1063 203.04 0.0439 0.000 84 90 -0.12568 85 90 0.52070 86 91 0.13421 87 90 0.30483 87 91 0.19995 88 90 -0.14332 89 91 0.11020 PT47745.400S Wed Sep 8 05:41:29 2021 GINC-CIBELES2-324 PAULAPLA 08-Sep-2021 0 Electronic spectrum propiconazole_RR CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2649849 RMSD=8.816e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.3328887727 -0.9221882743 2.2552469043 0 0.3094941977 -5.2790894062 -0.8372307667 0 -0.6256808606 1.3369019164 0.2410142816 0 0.659146409 1.3705583545 -1.6000840994 0 1.8374844203 2.674993878 0.6852459983 0 2.5235597027 3.4839286896 -0.1704113084 0 1.4109998516 4.715453706 1.3668261544 0 0.556013908 0.7944010932 -0.3119388289 0 -1.5671736184 1.5756319434 -0.8407732968 0 -0.6838619557 1.5070967703 -2.1034941464 0 -2.7019097656 0.5615652283 -0.8288415314 0 1.7732607493 1.234876625 0.5150925561 0 0.5001195994 -0.743652034 -0.3915819802 0 -3.5443948004 0.6034154891 0.4473604393 0 0.1053298557 -1.5672296907 0.6708482272 0 0.8625711715 -1.3737668686 -1.5857713555 0 -4.6621466275 -0.4406076419 0.4411327676 0 0.0435881379 -2.9527935104 0.5457117022 0 0.8134565711 -2.7542228099 -1.7427205384 0 1.1777098878 3.4273581138 1.5819433452 0 0.3947774248 -3.5275489732 -0.6684891892 0 2.238397378 4.6908164312 0.2840806139 0 -1.9545361266 2.5836798422 -0.6791708605 0 -0.9404041946 0.6433603859 -2.7235356344 0 -0.72088475 2.4149122381 -2.7033430211 0 -2.2808042807 -0.4406239137 -0.9676287435 0 -3.3348353658 0.7646556084 -1.7017712416 0 2.6789060727 0.903091352 0.0110449154 0 1.7324255309 0.7775098292 1.501075482 0 -3.9722256462 1.6061333307 0.5649830017 0 -2.8914456098 0.436463052 1.3094541565 0 1.1807761771 -0.7619207633 -2.4188692189 0 -5.3430171807 -0.2850417924 -0.4022836959 0 -4.2513103015 -1.4519735174 0.3542670548 0 -5.2531582882 -0.3980526449 1.360723666 0 -0.2702948652 -3.5648058584 1.3801438025 0 1.0920951365 -3.2125270513 -2.6823514309 0 0.5648571907 3.0031070128 2.3606096167 0 2.6429053469 5.5798373098 -0.1739881165 Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF39 #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 propiconazole_RR CONF39 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 37 38 39 35 35 16 16 14 14 14 12 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 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 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 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 0 1 1 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 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 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 1159 A 1027 A 1027 1497 1159 89 89 2172.2881791098 39 39 39 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 -0.0481646237 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381325 0.000000 3.040781 6.768198 0.000000 4.593952 6.702389 2.245341 0.000000 4.484991 8.241367 2.838136 2.883187 0.000000 5.784201 9.062959 3.833629 3.160116 1.362800 0.000000 5.967700 10.293788 4.102454 4.533891 2.193152 2.262199 0.000000 3.213607 6.101147 1.412964 1.414889 2.484587 3.335390 4.350162 0.000000 4.165082 7.106975 1.453845 2.361167 3.889605 4.563451 4.858137 2.323341 0.000000 5.002323 6.974418 2.351398 1.440741 3.936781 4.234646 5.169635 2.292356 1.542531 0.000000 4.162377 6.571291 2.460989 3.542031 5.231170 6.023228 6.244339 3.306882 1.521874 2.567350 0.000000 3.480938 6.811985 2.416702 2.394500 1.451556 2.468015 3.601541 1.536128 3.621186 3.601188 4.720875 0.000000 2.780554 4.561264 2.448736 2.440421 3.825604 4.692085 5.807197 1.541128 3.139196 3.065669 3.485367 2.521413 0.000000 3.988695 7.148881 3.016533 4.738174 5.771711 6.745300 6.504630 4.174489 2.552234 3.937785 1.529779 5.355445 4.344711 0.000000 1.765909 4.011719 3.025411 3.754257 4.582251 5.663016 6.454554 2.597361 3.867796 4.215600 3.829025 3.264667 1.401034 4.252310 0.000000 4.048020 4.014692 3.591624 2.751892 4.743463 5.325348 6.789493 2.533294 3.893281 3.310418 4.126012 3.471024 1.398036 5.240632 2.388132 0.000000 4.718623 7.054242 4.415047 5.980221 7.211918 8.210380 8.020286 5.414939 3.909906 5.108368 2.541597 6.650352 5.237771 1.529507 4.904169 5.958325 0.000000 2.680971 2.719354 4.352269 4.865668 5.908428 6.935019 7.832373 3.878094 5.002353 5.238139 4.666677 4.530926 2.442795 5.052714 1.392573 2.776199 5.335349 0.000000 4.544689 2.729257 4.769027 4.130130 6.034903 6.656662 8.113101 3.834859 5.022803 4.531111 4.918071 4.683146 2.442570 5.921238 2.781314 1.390217 6.332792 2.422612 0.000000 4.653364 9.077909 3.069253 3.824217 1.343659 2.210262 1.326608 3.302387 4.102783 4.553603 5.392226 2.509946 4.663824 5.617847 5.189027 5.760602 7.096938 6.562495 7.028372 0.000000 3.983169 1.761715 5.052862 4.992917 6.510418 7.344427 8.551158 4.339629 5.470045 5.345125 5.131865 5.097233 2.799617 5.816104 2.391748 2.387261 6.027682 1.388511 1.388272 7.351746 0.000000 6.480959 10.216508 4.410617 4.131371 2.094088 1.320779 1.362913 4.285756 5.045002 4.937224 6.534213 3.494744 5.745570 7.083374 6.622893 6.493721 8.600796 7.956784 7.846463 2.099008 8.476311 0.000000 4.850944 8.183762 2.041336 3.025075 4.031053 4.595936 4.478548 3.104712 1.091937 2.191424 2.160999 4.140290 4.144777 2.778160 4.826557 4.941599 4.211003 6.012102 6.106237 3.954162 6.547252 4.790467 0.000000 5.254359 6.340016 3.060818 2.085551 4.843964 5.156192 6.232343 2.842161 2.192433 1.093758 2.588331 4.266448 3.071957 4.103285 4.183552 2.934967 5.004146 4.958683 3.947353 5.547450 4.837604 5.960909 2.995452 0.000000 5.989524 7.983841 3.136943 2.052399 4.253872 4.252641 5.138453 3.158376 2.211281 1.088723 3.297440 4.239289 4.100197 4.602245 5.284435 4.255630 5.794417 6.320842 5.476948 4.795142 6.379512 4.781400 2.376479 1.785215 0.000000 3.796473 5.489754 2.712904 3.510512 5.422119 6.254565 6.757532 3.162713 2.142580 2.762975 1.095890 4.630465 2.856080 2.165381 3.106040 3.336715 2.766839 3.742191 3.940553 5.781256 4.096014 6.951377 3.055499 2.460671 3.687837 0.000000 5.245486 7.110234 3.382514 4.040959 6.008339 6.637793 6.895509 4.131734 2.126882 2.782132 1.097200 5.588223 4.324172 2.165336 4.785577 4.712168 2.794003 5.503122 5.439900 6.183513 5.779334 7.100653 2.501957 2.606150 3.249497 1.761433 0.000000 4.176002 6.674807 3.340864 2.625584 2.074169 2.591868 4.240264 2.150071 4.382590 4.017998 5.456668 1.088273 2.760613 6.245771 3.627826 3.321593 7.475397 4.700917 4.464476 3.330651 5.030863 3.823017 4.976903 4.543655 4.605658 5.230879 6.254438 0.000000 2.779077 6.646413 2.731545 3.334790 2.068106 3.277875 3.953320 2.161308 4.124150 4.400416 5.013828 1.087665 2.722988 5.383814 2.972292 3.861769 6.595289 4.204766 4.882607 2.708495 5.002984 4.129292 4.648592 5.000935 5.135850 4.866658 5.994625 1.769686 0.000000 4.742802 8.228343 3.372952 5.117872 5.908439 6.801628 6.268169 4.683253 2.785921 4.236026 2.155823 5.757685 5.141827 1.096502 5.167969 6.072957 2.163441 6.075438 6.873206 5.556339 6.851778 6.940174 2.564096 4.575284 4.680523 3.065782 2.500505 6.711085 5.840028 0.000000 3.047404 6.893607 2.661962 4.684512 5.269102 6.387435 6.068286 3.826488 2.770357 4.203320 2.150322 4.798746 3.973526 1.094267 3.661047 5.074633 2.158383 4.548053 5.763900 5.057443 5.515878 6.742863 3.072941 4.484905 4.972739 2.515407 3.061337 5.738678 4.640390 1.757968 0.000000 4.915712 4.864723 3.839704 2.343069 4.677518 4.988574 6.662291 2.692883 3.937736 2.953773 4.399438 3.598106 2.138579 5.692684 3.369193 1.081509 6.513263 3.857701 2.135736 5.792803 3.366055 6.177123 4.904057 2.562624 3.713423 3.767210 4.820312 3.304715 4.247367 6.408157 5.649735 0.000000 5.706997 7.555169 5.029691 6.340481 7.842457 8.725935 8.587866 5.997660 4.232183 5.273861 2.806090 7.334381 5.861116 2.178599 5.699132 6.410561 1.095051 6.085319 6.767259 7.761376 6.595984 9.094400 4.448374 5.062918 5.826554 3.117847 2.612150 8.119960 7.403626 2.528086 3.075844 6.844992 0.000000 4.387303 6.071855 4.575570 5.991557 7.363072 8.398648 8.433516 5.347934 4.218899 5.246272 2.802628 6.598521 4.861491 2.175550 4.369648 5.470068 1.095077 4.553599 5.634277 7.401981 5.190393 8.936168 4.757065 4.982509 6.063472 2.579366 3.159219 7.327485 6.487747 3.078036 2.515513 6.137917 1.768028 0.000000 5.028314 7.720015 5.067284 6.844685 7.757390 8.825616 8.399940 6.161674 4.725305 6.042257 3.496274 7.263065 6.024136 2.181065 5.527775 6.858280 1.093962 5.936874 7.210182 7.485905 6.768355 9.120261 4.892117 6.030387 6.706036 3.775967 3.796147 8.150598 7.085198 2.508137 2.505341 7.470826 1.768910 1.768447 0.000000 2.784448 2.862110 5.044864 5.839815 6.622742 7.739154 8.449238 4.748538 5.747910 6.166925 5.274401 5.287853 3.419278 5.381811 2.152790 3.857550 5.470897 1.081369 3.403505 7.143374 2.154207 8.697712 6.699352 5.915902 7.254993 4.394849 6.134643 5.525787 4.783432 6.411505 4.783888 4.939056 6.298128 4.622225 5.904035 0.000000 5.626376 2.878822 5.673987 4.728998 6.823432 7.293933 8.907885 4.686332 5.778372 5.075820 5.663369 5.519695 3.419562 6.771525 3.863244 2.153186 7.109922 3.404001 1.081937 7.891743 2.154329 8.519188 6.847679 4.358970 5.912310 4.690434 6.031354 5.168236 5.816483 7.707919 6.717011 2.466325 7.428294 6.393167 8.033054 4.299311 0.000000 4.028026 8.881789 2.947254 4.284997 2.129338 3.236321 2.153066 3.467128 4.102693 4.870890 5.177402 2.827156 4.649403 5.128839 4.894327 5.900812 6.547147 6.248066 7.074317 1.077914 7.200961 3.156117 3.970331 5.803684 5.257635 5.570839 6.059802 3.794697 2.656181 5.075523 4.431548 6.115407 7.304004 6.860658 6.813000 6.693002 8.021443 0.000000 7.552011 11.126589 5.372000 4.866937 3.134502 2.099307 2.153801 5.222504 5.848335 5.601570 7.360634 4.484395 6.680224 7.964517 7.631095 7.315417 9.486196 8.948754 8.675504 3.140583 9.393780 1.078801 5.510775 6.611286 5.265878 7.817847 7.826460 4.680543 5.166930 7.752184 7.699606 6.884418 9.910796 9.861827 10.021893 9.722477 9.273757 4.169174 0.000000 C15H17Cl2N3O2 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3557742 0.1576509 0.1377148 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= 1027 RedAO= T EigKep= 1.03D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.68D-07 NBFU= 1024 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= 1133 1130 1133 1133 1133 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26952695641 -1817.33497747210 -0.065450515687 -1817.33491188516 0.000065586943 -1817.33543644670 -0.000524561543 -1817.33546929177 -0.000032845073 -1817.33547317034 -0.000003878565 -1817.33547358767 -0.000000417334 -1817.33547361686 -0.000000029195 -1817.33547362143 -0.000000004567 -1817.33547362225 -0.000000000814 -1817.33547362213 0.000000000113 -1817.33547362209 0.000000000045 -1817.33547362 12 1.811029993052e+03 -8.620407401807e+03 2.819794880955e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 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. PT42834.200S Wed Sep 8 06:11:20 2021 GINC-CIBELES2-324 PAULAPLA 08-Sep-2021 0 Single Point propiconazole_RR CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3354736 RMSD=6.361e-09 Dipole=-1.0207923,-1.3756973,-0.958772 Quadrupole=5.4789587,-15.9383156,10.4593569,-8.623452,3.4484914,-5.3784787 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.3328887727 -0.9221882743 2.2552469043 0 0.3094941977 -5.2790894062 -0.8372307667 0 -0.6256808606 1.3369019164 0.2410142816 0 0.659146409 1.3705583545 -1.6000840994 0 1.8374844203 2.674993878 0.6852459983 0 2.5235597027 3.4839286896 -0.1704113084 0 1.4109998516 4.715453706 1.3668261544 0 0.556013908 0.7944010932 -0.3119388289 0 -1.5671736184 1.5756319434 -0.8407732968 0 -0.6838619557 1.5070967703 -2.1034941464 0 -2.7019097656 0.5615652283 -0.8288415314 0 1.7732607493 1.234876625 0.5150925561 0 0.5001195994 -0.743652034 -0.3915819802 0 -3.5443948004 0.6034154891 0.4473604393 0 0.1053298557 -1.5672296907 0.6708482272 0 0.8625711715 -1.3737668686 -1.5857713555 0 -4.6621466275 -0.4406076419 0.4411327676 0 0.0435881379 -2.9527935104 0.5457117022 0 0.8134565711 -2.7542228099 -1.7427205384 0 1.1777098878 3.4273581138 1.5819433452 0 0.3947774248 -3.5275489732 -0.6684891892 0 2.238397378 4.6908164312 0.2840806139 0 -1.9545361266 2.5836798422 -0.6791708605 0 -0.9404041946 0.6433603859 -2.7235356344 0 -0.72088475 2.4149122381 -2.7033430211 0 -2.2808042807 -0.4406239137 -0.9676287435 0 -3.3348353658 0.7646556084 -1.7017712416 0 2.6789060727 0.903091352 0.0110449154 0 1.7324255309 0.7775098292 1.501075482 0 -3.9722256462 1.6061333307 0.5649830017 0 -2.8914456098 0.436463052 1.3094541565 0 1.1807761771 -0.7619207633 -2.4188692189 0 -5.3430171807 -0.2850417924 -0.4022836959 0 -4.2513103015 -1.4519735174 0.3542670548 0 -5.2531582882 -0.3980526449 1.360723666 0 -0.2702948652 -3.5648058584 1.3801438025 0 1.0920951365 -3.2125270513 -2.6823514309 0 0.5648571907 3.0031070128 2.3606096167 0 2.6429053469 5.5798373098 -0.1739881165