Gaussian 16 GINC-BELVIS9 PAULAPLA Optimization etaconazole_RS CONF56 water EM64L-G16RevC.01 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615348/Gau-20188.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615348/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF56/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etaconazole_RS CONF56 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7331 1.7271 1.4003 1.4312 1.3946 1.4176 1.3356 1.438 1.3344 1.3072 1.3088 1.3462 1.536 1.53 1.5249 1.52 1.094 1.0891 1.0951 1.088 1.089 1.3942 1.3918 1.521 1.0926 1.0942 1.0912 1.0912 1.0895 1.3866 1.3844 1.0799 1.3835 1.081 1.3827 1.0808 1.079 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.649 105.7252 122.3937 109.6423 127.3128 102.2296 101.8513 106.2254 109.5245 109.8634 107.7616 112.0966 111.2129 102.3684 109.8481 108.7818 114.3613 111.1963 109.9373 102.7306 108.5352 111.1791 114.0221 111.8523 108.4116 111.7585 107.7333 109.6039 110.2674 109.579 107.8019 123.0927 119.7565 117.0783 112.3094 108.5926 109.5209 109.284 110.1823 106.7845 111.3682 112.2114 110.7412 107.5746 107.5518 107.1666 121.8651 116.1374 121.9806 122.2175 119.4237 118.3587 118.8873 120.3128 120.799 118.8357 120.1636 121.0007 110.658 122.9587 126.3644 119.132 119.8772 120.9895 115.6062 121.3672 123.0254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -15.3617 -131.4838 106.0839 -7.0753 114.8031 -124.8209 33.1981 150.5022 -86.8066 -36.7164 -157.7759 83.0703 -172.3984 -1.0265 75.1106 -163.6097 -46.5691 -94.6567 26.6231 143.6637 1.1866 179.699 172.022 -9.4657 0.5815 -179.0328 -0.7593 -179.2092 0.0946 179.7018 -74.0094 166.19 47.6846 170.847 51.0464 -67.459 47.6146 -72.186 169.3086 -166.9222 16.2673 -49.0621 134.1275 71.6515 -105.159 26.3228 143.5482 -92.9958 -92.419 24.8064 148.2624 142.3355 -100.4391 23.0169 171.8399 50.8655 -65.3991 -73.7395 165.2861 49.0215 52.1664 -68.808 174.9274 0.3202 -178.1273 177.2105 -1.2371 177.9317 -2.1227 0.9326 -179.1218 -59.5365 61.1263 -179.169 61.0395 -178.2977 -58.593 178.0762 -61.261 58.4437 -177.85 1.8151 0.6814 -179.6536 -0.0795 179.8935 179.9744 -0.0527 179.8205 0.2303 0.1572 -179.4331 179.8894 -0.5234 -0.0833 179.504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 589 A 568 A 910 589 2052.3854534436 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.07D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.19D-07 NBFU= 565 Berny optimization. local minimum Step number 45 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00089 0.00408 0.00569 0.00786 0.01089 0.01398 0.01511 0.01717 0.02232 0.02259 0.02269 0.02286 0.02295 0.02327 0.02347 0.02650 0.02691 0.03523 0.03806 0.04025 0.04580 0.04824 0.04951 0.05131 0.05450 0.05541 0.05618 0.05675 0.06466 0.07166 0.07446 0.07763 0.08320 0.09119 0.09446 0.10611 0.10999 0.11942 0.12309 0.13084 0.15221 0.15469 0.15630 0.15923 0.15996 0.16006 0.16015 0.16048 0.16092 0.16327 0.19178 0.20257 0.21469 0.22400 0.22463 0.23237 0.24240 0.24816 0.24981 0.25909 0.26689 0.27611 0.28331 0.29722 0.30328 0.30528 0.31818 0.32850 0.34226 0.34265 0.34338 0.34497 0.34666 0.34710 0.34838 0.34913 0.34948 0.35385 0.35519 0.35749 0.35899 0.35958 0.36045 0.36147 0.36597 0.37061 0.38736 0.42008 0.43588 0.44967 0.45477 0.45931 0.47888 0.48347 0.49081 0.52761 0.53633 0.54923 0.56508 0.60838 0.64265 -3.71197001e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33691 3.32862 2.67097 2.74740 2.67363 2.72577 2.57567 2.74518 2.54208 2.49575 2.50524 2.57569 2.90659 2.91181 2.92149 2.87201 2.06771 2.05827 2.06508 2.05590 2.05651 2.64704 2.64250 2.89146 2.06818 2.06966 2.06812 2.06779 2.06501 2.63152 2.62666 2.04326 2.62397 2.04338 2.62338 2.04455 2.03805 2.03857 1.87886 1.84584 2.13319 1.91038 2.23064 1.79022 1.79100 1.82813 1.90015 1.93512 1.87210 1.96311 1.95917 1.79977 1.89830 1.89285 2.01269 1.92635 1.92659 1.82212 1.87476 1.91743 1.97609 1.95174 1.91746 1.96466 1.88415 1.90638 1.90813 1.89201 1.90802 2.16413 2.07407 2.04344 1.95651 1.88746 1.89428 1.91774 1.93092 1.87453 1.93759 1.94660 1.93120 1.88232 1.88366 1.87999 2.13525 2.01876 2.12903 2.13565 2.06957 2.07795 2.07053 2.10212 2.11052 2.06730 2.10505 2.11083 1.92734 2.14133 2.21448 2.07485 2.08804 2.12028 2.00567 2.12463 2.15285 -0.60652 -2.60444 1.51520 0.29720 2.44193 -1.74550 0.67442 2.69193 -1.42881 -0.47426 -2.57696 1.62115 -3.02390 -0.01551 1.41247 -2.76307 -0.69007 -1.56996 0.53768 2.61069 0.01822 -3.13160 3.01713 -0.13269 0.00826 -3.12485 -0.01218 3.13808 0.00215 3.13510 -1.26337 2.92599 0.84741 3.05070 0.95687 -1.12171 0.88584 -1.20798 2.99663 -2.91516 0.28796 -0.87472 2.32840 1.23860 -1.84147 0.10828 2.14183 -1.96393 -1.95822 0.07532 2.25274 2.12715 -2.12249 0.05493 3.02510 0.90833 -1.12008 -1.24730 2.91911 0.89070 0.95039 -1.16639 3.08839 0.02282 -3.09981 3.10388 -0.01875 3.10035 -0.03831 0.01604 -3.12262 -1.04495 1.05473 -3.13605 1.05431 -3.12919 -1.03679 3.12119 -1.06232 1.03008 -3.11373 0.02181 0.01009 -3.13755 -0.00471 3.13988 3.13394 -0.00466 3.13848 0.00211 0.00297 -3.13340 -3.14107 -0.00475 -0.00249 3.13384 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 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-0.00007 -0.00004 -0.00008 -0.00010 -0.00007 -0.00011 0.00000 -0.00001 0.00000 -0.00004 -0.00005 -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00005 0.00004 0.00003 0.00003 -0.00003 -0.00003 -0.00006 -0.00005 -0.00007 -0.00005 -0.00004 -0.00006 -0.00006 -0.00005 -0.00007 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 3.33691 3.32863 2.67097 2.74739 2.67365 2.72573 2.57569 2.74520 2.54209 2.49575 2.50524 2.57569 2.90659 2.91179 2.92150 2.87200 2.06771 2.05828 2.06508 2.05590 2.05650 2.64704 2.64250 2.89146 2.06818 2.06966 2.06812 2.06779 2.06501 2.63152 2.62666 2.04326 2.62397 2.04338 2.62338 2.04454 2.03804 2.03857 1.87887 1.84586 2.13318 1.91038 2.23066 1.79021 1.79100 1.82812 1.90015 1.93512 1.87207 1.96308 1.95923 1.79975 1.89829 1.89286 2.01268 1.92635 1.92661 1.82214 1.87479 1.91744 1.97606 1.95170 1.91746 1.96469 1.88416 1.90633 1.90815 1.89199 1.90804 2.16412 2.07409 2.04344 1.95653 1.88746 1.89427 1.91775 1.93091 1.87452 1.93759 1.94659 1.93119 1.88233 1.88367 1.87998 2.13524 2.01877 2.12903 2.13565 2.06957 2.07796 2.07052 2.10211 2.11053 2.06730 2.10506 2.11083 1.92734 2.14136 2.21445 2.07485 2.08803 2.12029 2.00568 2.12463 2.15284 -0.60654 -2.60442 1.51513 0.29728 2.44199 -1.74541 0.67437 2.69186 -1.42884 -0.47417 -2.57686 1.62121 -3.02395 -0.01548 1.41281 -2.76270 -0.68969 -1.56971 0.53797 2.61097 0.01819 -3.13163 3.01718 -0.13264 0.00825 -3.12485 -0.01215 3.13810 0.00214 3.13509 -1.26327 2.92605 0.84746 3.05083 0.95696 -1.12163 0.88600 -1.20787 2.99673 -2.91519 0.28787 -0.87479 2.32827 1.23851 -1.84162 0.10818 2.14177 -1.96404 -1.95830 0.07529 2.25267 2.12704 -2.12256 0.05482 3.02511 0.90832 -1.12008 -1.24734 2.91906 0.89065 0.95037 -1.16642 3.08837 0.02281 -3.09983 3.10393 -0.01871 3.10038 -0.03828 0.01601 -3.12264 -1.04501 1.05468 -3.13612 1.05426 -3.12923 -1.03685 3.12113 -1.06237 1.03002 -3.11375 0.02179 0.01008 -3.13757 -0.00470 3.13988 3.13394 -0.00466 3.13848 0.00210 0.00297 -3.13341 -3.14107 -0.00473 -0.00248 3.13386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001223 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.080839e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7658 1.7614 1.4134 1.4539 1.4148 1.4424 1.363 1.4527 1.3452 1.3207 1.3257 1.363 1.5381 1.5409 1.546 1.5198 1.0942 1.0892 1.0928 1.0879 1.0883 1.4008 1.3984 1.5301 1.0944 1.0952 1.0944 1.0942 1.0928 1.3925 1.39 1.0812 1.3885 1.0813 1.3882 1.0819 1.0785 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 107.6506 105.759 122.2228 109.4566 127.8064 102.5719 102.6168 104.7443 108.8704 110.8741 107.2634 112.4779 112.252 103.1195 108.7644 108.4522 115.3185 110.3718 110.3852 104.3997 107.4158 109.8608 113.2217 111.8264 109.8622 112.5669 107.9538 109.2273 109.3278 108.4042 109.3216 123.9957 118.8356 117.0802 112.1 108.1435 108.5341 109.8786 110.6337 107.4026 111.0159 111.5322 110.6498 107.8491 107.926 107.7153 122.3408 115.6666 121.9845 122.364 118.5779 119.0579 118.6325 120.4426 120.924 118.4476 120.6107 120.9415 110.4287 122.6892 126.8802 118.8802 119.636 121.4831 114.9163 121.7326 123.3492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -34.7509 -149.2232 86.8148 17.0282 139.9123 -100.0096 38.6413 154.2361 -81.8649 -27.173 -147.6488 92.8849 -173.2568 -0.8885 80.9289 -158.3125 -39.5379 -89.9519 30.8067 149.5814 1.0441 -179.4275 172.8689 -7.6027 0.4735 -179.0405 -0.6976 179.7986 0.123 179.6283 -72.386 167.6466 48.553 174.792 54.8246 -64.269 50.755 -69.2124 171.694 -167.0262 16.4991 -50.1179 133.4075 70.9664 -105.5083 6.2042 122.718 -112.5251 -112.198 4.3157 129.0727 121.8766 -121.6096 3.1473 173.3257 52.0434 -64.176 -71.4652 167.2525 51.0331 54.4533 -66.829 176.9516 1.3077 -177.6058 177.8394 -1.0742 177.6367 -2.1951 0.9191 -178.9128 -59.8712 60.4317 -179.6825 60.4075 -179.2896 -59.4038 178.8308 -60.8664 59.0194 -178.4033 1.2499 0.5783 -179.7685 -0.2697 179.9021 179.5613 -0.2668 179.8216 0.1211 0.1701 -179.5303 -179.9702 -0.2719 -0.1426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0450755790 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.325117 0.000000 4.515263 6.639635 0.000000 2.974961 6.736235 2.235424 0.000000 4.121570 6.387441 2.998518 3.643127 0.000000 5.348966 6.886223 3.080629 4.425370 1.335641 0.000000 5.280632 5.922020 4.756390 5.593794 2.173901 2.245486 0.000000 3.150241 6.049572 1.400315 1.394599 2.462659 3.145553 4.325663 0.000000 5.049556 7.354395 1.431198 2.299471 4.360453 4.472812 6.179028 2.314522 0.000000 4.049600 7.036151 2.304023 1.417598 4.670545 5.180883 6.544833 2.241899 1.524882 0.000000 3.401266 6.737491 2.399590 2.368815 1.437955 2.430947 3.563536 1.536040 3.497629 3.539382 0.000000 2.738349 4.520559 2.399542 2.427177 2.851027 3.572934 4.033395 1.530020 3.275514 3.033006 2.530044 0.000000 6.117849 8.830848 2.415736 3.172266 4.988208 4.940836 6.936066 3.348480 1.519956 2.558834 4.071505 4.600818 0.000000 7.129232 9.777873 3.770335 4.183385 6.484102 6.444769 8.421613 4.643939 2.525611 3.201217 5.502997 5.768291 1.520955 0.000000 1.733126 3.973516 3.708350 2.997492 3.576669 4.561107 4.459907 2.571756 4.423042 3.771110 3.235307 1.394153 5.734350 6.812300 0.000000 4.000658 3.977197 2.722275 3.583416 3.343338 3.615100 3.979910 2.528198 3.635121 3.812482 3.482050 1.391783 5.009737 6.133137 2.376394 0.000000 2.653961 2.687653 4.820373 4.332396 4.533399 5.403978 4.839871 3.850277 5.529498 4.925543 4.487515 2.431840 6.930372 7.952089 1.386559 2.762912 0.000000 4.496107 2.697009 4.099726 4.762241 4.345076 4.618044 4.390041 3.820116 4.914576 4.959488 4.668067 2.430666 6.336048 7.371969 2.765446 1.384410 2.407487 0.000000 4.083941 5.775652 4.096517 4.506515 1.334383 2.182365 1.308817 3.367259 5.459335 5.599963 2.484854 3.195408 6.243093 7.714657 3.505237 3.571639 4.138011 4.190325 0.000000 3.949512 1.727081 4.960005 5.047961 4.845250 5.414922 4.799184 4.322555 5.717372 5.412433 5.066535 2.793501 7.172113 8.182805 2.385410 2.382212 1.383534 1.382705 4.435751 0.000000 5.866585 6.587345 4.175128 5.471679 2.057277 1.307197 1.346231 4.134154 5.594433 6.252261 3.443786 4.147935 6.182099 7.667289 4.946607 3.940046 5.503385 4.601916 2.061325 5.340542 0.000000 5.689224 7.214759 2.062383 3.189182 5.038973 4.997289 6.629040 3.074695 1.094013 2.174508 4.372962 3.644527 2.154337 2.713877 4.817243 3.637066 5.728947 4.767853 6.050351 5.692082 5.997164 0.000000 4.607846 7.983818 3.218071 2.043864 5.513227 6.048449 7.487388 3.165768 2.205366 1.089127 4.254376 4.056628 2.672324 2.891955 4.642900 4.897273 5.806802 6.016614 6.484214 6.393102 7.183498 2.825830 0.000000 3.974482 6.347590 2.854685 2.080976 5.144738 5.680827 6.797402 2.704681 2.183470 1.095071 4.161820 2.922379 3.448877 3.904136 3.485117 3.544471 4.422049 4.472803 5.896219 4.832281 6.612306 2.363230 1.771657 0.000000 2.753011 6.788712 3.326939 2.563025 2.050487 3.280703 3.881967 2.168172 4.256177 3.935465 1.087996 2.875630 4.843964 6.182432 3.099008 4.042141 4.346498 5.068298 2.623161 5.179255 4.090844 5.166932 4.528818 4.491053 0.000000 4.271748 7.785122 2.565823 2.680329 2.074747 2.660526 4.217686 2.160228 3.470415 3.706061 1.089047 3.462464 3.616254 5.056583 4.257572 4.328238 5.545788 5.598115 3.279728 6.099431 3.846727 4.444730 4.235620 4.541349 1.759050 0.000000 6.762892 9.098973 2.582144 3.931814 4.936343 4.601892 6.735808 3.756038 2.136158 3.467221 4.285116 4.964558 1.092646 2.145889 6.221227 5.161223 7.367854 6.485090 6.222861 7.464892 5.809026 2.526649 3.734230 4.283148 5.197766 3.751927 0.000000 5.825739 9.149741 2.709967 2.929598 4.748286 4.863756 6.832167 3.279305 2.149176 2.727156 3.673094 4.717945 1.094181 2.158440 5.725058 5.371966 7.023911 6.734953 6.024117 7.443620 6.158869 3.055419 2.676391 3.780983 4.313299 3.031232 1.755447 0.000000 7.639796 9.704394 4.059043 4.775823 6.945858 6.789572 8.736478 5.086449 2.790848 3.625750 6.099029 6.012060 2.171076 1.091236 7.111372 6.150828 8.129731 7.294718 8.134209 8.195279 7.934008 2.529511 3.476050 4.086269 6.852594 5.762011 2.505413 3.073347 0.000000 6.842373 9.771963 4.162606 4.008217 6.838996 6.995409 8.838056 4.766901 2.815729 2.937054 5.709140 5.831542 2.181477 1.091208 6.701921 6.350335 7.839425 7.538781 8.009401 8.196450 8.220252 3.068694 2.303564 3.565222 6.230914 5.343209 3.070986 2.533403 1.760860 0.000000 7.960492 10.799307 4.567288 4.994520 7.073213 6.958903 9.039118 5.449884 3.471315 4.165533 6.104424 6.684617 2.161967 1.089527 7.739875 7.072888 8.926734 8.347998 8.356410 9.181653 8.210557 3.723241 3.758900 4.945122 6.777854 5.493381 2.479693 2.493134 1.759247 1.754883 0.000000 4.874317 4.818934 2.338057 3.849172 3.424488 3.309960 4.124650 2.709873 3.271194 3.876369 3.640401 2.140105 4.522201 5.652189 3.361338 1.079922 3.842701 2.122051 3.902464 3.353769 3.728510 3.133133 4.950884 3.754601 4.428935 4.280847 4.486681 5.019821 5.577255 6.036027 6.542868 0.000000 2.766885 2.837727 5.792588 5.020526 5.321594 6.294360 5.522637 4.716347 6.442104 5.674362 5.231672 3.407053 7.817859 8.796808 2.145690 3.843848 1.080960 3.388977 4.788993 2.148061 6.338077 6.681035 6.453999 5.141832 4.897054 6.288491 8.319685 7.838805 9.016082 8.593549 9.767481 4.923646 0.000000 5.576669 2.857358 4.698951 5.669043 5.032500 5.057243 4.806747 4.670037 5.479985 5.723929 5.503695 3.403878 6.858106 7.842242 3.846176 2.142040 3.390281 1.080786 4.868661 2.149269 4.892983 5.161365 6.784684 5.216856 6.005030 6.368071 6.884469 7.370183 7.635711 8.097082 8.805699 2.440479 4.287168 0.000000 3.454141 5.552922 4.652329 4.564777 2.124028 3.209123 2.133536 3.647378 5.908603 5.772208 2.808219 3.312420 6.766186 8.186783 3.179523 3.924578 3.730293 4.386256 1.079020 4.291974 3.119484 6.543891 6.601784 5.994012 2.520180 3.700625 6.894603 6.471452 8.657311 8.349784 8.864514 4.491186 4.175422 5.187610 0.000000 6.906266 7.108676 4.843424 6.381923 3.096062 2.083305 2.135109 5.025183 6.214485 7.037823 4.431590 5.020286 6.721380 8.166674 5.885274 4.588953 6.341814 5.139078 3.102948 5.997866 1.078658 6.499226 7.976472 7.383754 5.140711 4.721516 6.199394 6.790169 8.343669 8.818015 8.660684 4.206132 7.199039 5.218275 4.132105 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3479917 0.1967536 0.1680590 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.380840 0.000000 4.592135 6.704735 0.000000 3.058500 6.818997 2.239949 0.000000 4.251742 6.520661 3.003149 3.682716 0.000000 5.538966 7.168206 3.150965 4.498827 1.362985 0.000000 5.483536 6.131229 4.754930 5.671211 2.193638 2.262461 0.000000 3.214245 6.100385 1.413418 1.414825 2.488175 3.240650 4.367051 0.000000 5.027667 7.058670 1.453861 2.362147 4.414030 4.593862 6.140778 2.314651 0.000000 4.081745 7.030973 2.350347 1.442416 4.732619 5.299394 6.614719 2.278333 1.545984 0.000000 3.477214 6.810175 2.402035 2.378887 1.452689 2.465675 3.601665 1.538103 3.610131 3.588653 0.000000 2.779681 4.561481 2.433932 2.458244 2.930911 3.769467 4.144099 1.540861 3.089706 3.022287 2.556357 0.000000 6.370049 8.511006 2.417655 3.437401 5.290211 5.193106 7.070400 3.531806 1.519802 2.590265 4.504483 4.540942 0.000000 7.264678 9.177450 3.788285 4.418472 6.746989 6.690809 8.490135 4.770414 2.529972 3.209682 5.897727 5.583803 1.530093 0.000000 1.765819 4.011388 3.752037 3.052699 3.680649 4.765786 4.627485 2.598075 4.255168 3.762828 3.277918 1.400756 5.734838 6.656522 0.000000 4.047274 4.014240 2.744963 3.606566 3.415172 3.842427 4.072438 2.531406 3.346997 3.787573 3.505262 1.398350 4.719788 5.693916 2.387654 0.000000 2.680935 2.719058 4.865735 4.392648 4.646877 5.637642 5.036409 3.878368 5.298330 4.908384 4.535274 2.442891 6.811115 7.627479 1.392540 2.775780 0.000000 4.544245 2.729127 4.127392 4.799934 4.434566 4.868008 4.521869 3.833223 4.590714 4.928675 4.703212 2.443005 5.968840 6.791763 2.781102 1.389971 2.422527 0.000000 4.234120 5.856869 4.071468 4.559948 1.345209 2.211055 1.325716 3.371549 5.420185 5.640949 2.513104 3.226854 6.455665 7.858535 3.590010 3.567543 4.227134 4.205954 0.000000 3.983010 1.761430 4.993147 5.094985 4.946847 5.662403 4.974672 4.339109 5.415193 5.380372 5.104972 2.800076 6.889928 7.667194 2.391727 2.386954 1.388547 1.388230 4.487135 0.000000 6.093577 6.910000 4.226573 5.565016 2.094181 1.320694 1.362994 4.225284 5.642771 6.367739 3.492727 4.347503 6.333698 7.790314 5.178367 4.164987 5.775855 4.871536 2.098728 5.624552 0.000000 5.344109 6.490272 2.077969 3.121144 4.894874 5.018278 6.337296 2.888714 1.094182 2.182893 4.301932 3.139226 2.159986 2.739460 4.284940 3.002562 5.088151 4.052412 5.731095 4.970922 5.892229 0.000000 4.740095 8.060312 3.139083 2.051183 5.502778 6.036501 7.503188 3.155795 2.214559 1.089191 4.241226 4.066894 2.653200 2.977859 4.711753 4.872097 5.882434 6.014245 6.498113 6.430360 7.191411 2.946634 0.000000 3.899384 6.411690 3.056674 2.084655 5.281673 5.938925 6.973750 2.807528 2.200118 1.092793 4.233931 2.995188 3.383038 3.701522 3.475357 3.675138 4.416787 4.579951 5.995625 4.876565 6.877211 2.333877 1.785872 0.000000 2.801139 6.825651 3.327579 2.579658 2.065973 3.307979 3.936230 2.158017 4.359238 3.978254 1.087936 2.864826 5.331076 6.633632 3.104518 4.032703 4.358059 5.069589 2.671544 5.181771 4.142722 5.041363 4.560262 4.496641 0.000000 4.326180 7.853312 2.548891 2.641494 2.082270 2.645471 4.247678 2.146394 3.672971 3.737883 1.088260 3.477279 4.211203 5.646560 4.285570 4.347083 5.582864 5.629227 3.319014 6.131294 3.859868 4.542983 4.161657 4.589137 1.775215 0.000000 6.983759 8.669652 2.576116 4.167874 5.249303 4.875701 6.831546 3.918083 2.131547 3.496995 4.737171 4.858381 1.094433 2.162817 6.171367 4.790186 7.178976 6.014648 6.412142 7.090908 5.939737 2.513877 3.709082 4.246017 5.692554 4.418780 0.000000 6.352681 9.129139 2.680112 3.306075 5.207969 5.164456 7.160443 3.591416 2.137169 2.757227 4.277803 4.864388 1.095217 2.172958 5.986224 5.283710 7.192243 6.609928 6.464890 7.439496 6.409946 3.052163 2.547372 3.743046 5.038227 3.758625 1.764730 0.000000 7.541136 8.787692 4.085033 4.914216 7.079668 6.981992 8.635023 5.105432 2.793603 3.622090 6.364931 5.649252 2.177148 1.094404 6.723194 5.525896 7.531159 6.469710 8.088234 7.400300 7.963669 2.553432 3.620930 3.857046 7.128953 6.260405 2.515990 3.085007 0.000000 6.969634 9.248952 4.164822 4.217246 7.066202 7.204653 8.915346 4.872115 2.805674 2.917705 6.046365 5.665643 2.183463 1.094227 6.563351 5.969894 7.552498 7.036263 8.147104 7.743736 8.338605 3.089436 2.415264 3.294553 6.632763 5.829212 3.081893 2.538158 1.768944 0.000000 8.232343 10.221857 4.581408 5.293202 7.446584 7.263969 9.200598 5.641620 3.477730 4.180902 6.624195 6.565865 2.171312 1.092757 7.676218 6.659191 8.680269 7.782225 8.624882 8.707642 8.388917 3.748961 3.808194 4.750018 7.393132 6.229170 2.503332 2.512694 1.768620 1.766108 0.000000 4.914055 4.864527 2.331977 3.842929 3.454455 3.502047 4.154963 2.689036 2.974791 3.844516 3.636643 2.137986 4.136697 5.161861 3.368109 1.081248 3.856995 2.135654 3.852860 3.365762 3.900723 2.581047 4.873653 3.925121 4.400348 4.276275 4.003049 4.782433 4.959276 5.619164 6.044293 0.000000 2.784567 2.861781 5.840990 5.088776 5.439306 6.521969 5.736524 4.749070 6.230010 5.661831 5.284226 3.419210 7.742859 8.508539 2.152734 3.857073 1.081308 3.403388 4.898467 2.154177 6.612135 6.053471 6.557542 5.101448 4.917237 6.330058 8.175612 8.072036 8.432877 8.340355 9.571040 4.938276 0.000000 5.625869 2.879383 4.725950 5.704574 5.115528 5.309486 4.917832 4.683834 5.137561 5.693084 5.538969 3.419762 6.391235 7.141941 3.863009 2.152698 3.404133 1.081927 4.866550 2.154590 5.161108 4.454529 6.766421 5.350740 6.007363 6.402779 6.291065 7.133993 6.688553 7.496252 8.084853 2.466089 4.299514 0.000000 3.558288 5.480862 4.588887 4.598320 2.130684 3.237397 2.153321 3.604270 5.813293 5.768609 2.831616 3.231585 6.978314 8.310667 3.151363 3.791197 3.684715 4.251105 1.078487 4.188498 3.156606 6.109598 6.621383 5.994095 2.583844 3.759343 7.075667 6.973144 8.542072 8.473314 9.142880 4.336553 4.170272 5.037245 0.000000 7.148705 7.515759 4.919162 6.483514 3.134556 2.099201 2.153627 5.134096 6.282126 7.172429 4.481759 5.254176 6.824670 8.253904 6.148569 4.874761 6.662393 5.487763 3.140067 6.351849 1.078766 6.462930 7.981475 7.698156 5.189376 4.728250 6.275578 6.946720 8.373651 8.906337 8.771415 4.452347 7.519452 5.587336 4.169467 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3058924 0.2024911 0.1697705 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2025.2213968635 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439815798 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.3566881005 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0446918475 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2026.7775514327 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444007755 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.9896799123 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443553032 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2026.6977294727 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443156695 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.1181610323 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444688460 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2027.8024181931 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444349208 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2026.9634358161 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443780757 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2026.2992518179 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443509664 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2023.8116205239 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443352760 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2024.7566362549 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442646211 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2026.9713192096 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443562562 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2024.9765596767 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443529138 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2025.6239169432 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443165353 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2027.3360345039 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443792388 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2027.0016632500 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443631852 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2025.6912114096 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443266355 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2027.9536733050 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444128131 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2026.8687616946 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444654309 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.0724087618 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444213038 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.2665499754 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444980553 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2027.3999747168 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444707442 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2031.3806536989 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448650108 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.1839174755 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0445264531 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2026.5777417146 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443209299 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2026.0217043908 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442834147 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2026.8839185172 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444035361 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.2924423200 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0446313692 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.4184870426 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0445493409 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.8506861855 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0445898491 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.9691049967 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0446009692 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.8866229701 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0445932229 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.8657553690 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0445912637 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.8604517320 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0445907658 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.0583804574 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0446168585 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2027.9495919932 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444355882 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2027.2790384739 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443978788 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.4478110054 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0445098914 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.6679869724 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0445111004 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.0647310754 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0445235278 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.1632314710 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0445262345 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.5228498313 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0445426816 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.6458667223 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0445524853 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.7736537692 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0445603738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.16D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.07D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44344859908 -1777.64313735712 -0.199688758045 -1777.90634159309 -0.263204235973 -1777.91989814555 -0.013556552459 -1777.93135167533 -0.011453529779 -1777.93171647301 -0.000364797681 -1777.93175570959 -0.000039236580 -1777.93175841329 -0.000002703696 -1777.93175865860 -0.000000245315 -1777.93175868343 -0.000000024826 -1777.93175868557 -0.000000002140 -1777.93175868623 -0.000000000656 -1777.93175868606 0.000000000166 -1777.93175868603 0.000000000030 -1777.93175868613 -0.000000000097 -1777.93175869 15 1.772920394066e+03 -8.290461980328e+03 2.687263800602e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -1.48055001e+00 -1.62864292e+00 1.06577721e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000870894 -0.004623906 0.015254176 0.014263479 -0.004063750 -0.004634633 -0.001511857 0.012018211 -0.009829360 -0.004321808 -0.003882879 0.014945836 -0.001612753 -0.006740862 0.010148461 -0.014886905 0.005168470 -0.010325092 0.013434643 0.007347454 -0.002589855 0.011248391 0.005860065 0.003255193 -0.008126853 -0.006482970 -0.004922122 -0.006553340 -0.011897020 -0.005484112 -0.005453612 -0.001361777 0.007637987 0.000459398 -0.000781324 -0.001478343 -0.002291624 0.002043599 0.000672445 -0.003294608 -0.002338883 -0.000807609 0.001754525 0.001562970 -0.005405089 -0.002222937 0.001724064 -0.003929830 0.003268038 -0.002436680 0.002708532 0.000021423 0.001662201 -0.005107827 0.006809764 -0.008267716 0.013369627 -0.007051525 0.001985322 0.002825127 0.003249973 0.012363827 -0.013130098 0.000933428 0.000531687 0.000087270 -0.000187093 0.001300867 0.000588420 0.002049631 0.001250653 0.000225648 0.000530816 -0.001296742 -0.000626422 -0.000814760 -0.001138028 -0.002153807 0.001434506 0.001184959 -0.000875026 0.001581135 -0.000019465 0.001218225 0.000655372 -0.000426114 -0.002334268 0.000802660 -0.001469942 0.001274888 -0.002203618 0.001214635 0.000241994 -0.001577057 0.000364494 0.000622738 0.000385340 -0.000192676 0.000235511 0.000802081 0.000041833 -0.000894314 -0.000690366 -0.000550146 -0.000358606 -0.000012993 0.000345568 -0.000425666 0.015254176 0.005471194 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93710474213 -1777.93712738713 -0.000022644996 -1777.93712754380 -0.000000156673 -1777.93712768456 -0.000000140757 -1777.93712770027 -0.000000015709 -1777.93712770239 -0.000000002128 -1777.93712770247 -0.000000000080 -1777.93712770257 -0.000000000097 -1777.93712770249 0.000000000084 -1777.93712770 9 1.772210223943e+03 -8.244448156666e+03 2.664565417400e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT390990.800S Sat Aug 28 06:02:59 2021 -1.20064009e+00 -1.79120870e+00 1.31013196e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9371277 5.434E-9 5.588E-6 1.2798581,-7.8827336,6.6028755,2.1134527,4.9184795,2.1179929 C01 [X(C14H15Cl2N3O2)] -1.3577736 -1.6697354 -0.1885852 0.000001694 -0.000002499 -0.000006581 0.000003563 0.000008284 -0.000010224 -0.000002205 -0.000007167 0.000006447 -0.000003734 -0.000015573 -0.000009950 -0.000001246 -0.000000125 0.000011695 -0.000009949 0.000007879 0.000000037 -0.000002494 -0.000000658 0.000006273 0.000015313 0.000008240 -0.000003311 -0.000003868 -0.000000545 -0.000007895 0.000011011 0.000007313 0.000018109 -0.000009275 -0.000011290 0.000002899 -0.000004689 0.000001264 -0.000002785 0.000005075 -0.000004717 0.000004990 -0.000002597 -0.000005328 -0.000003451 0.000002463 -0.000001478 -0.000005189 0.000001780 0.000000112 -0.000003129 0.000004959 0.000002518 -0.000010703 -0.000001003 0.000007244 -0.000003599 0.000003079 0.000002068 0.000000248 -0.000006432 0.000008103 0.000002012 -0.000005046 -0.000002505 0.000008283 0.000002075 0.000000460 -0.000000466 0.000000766 -0.000005561 -0.000004473 0.000002716 -0.000000597 -0.000007169 0.000002734 -0.000003228 0.000002564 0.000002012 -0.000004649 0.000001336 -0.000001412 -0.000000883 0.000004686 -0.000000608 -0.000005162 0.000003353 -0.000000301 0.000001382 0.000001068 0.000002251 -0.000002779 0.000000612 0.000000645 -0.000003059 0.000004168 -0.000003486 0.000004203 0.000000974 0.000002869 0.000003089 -0.000006350 -0.000002213 0.000008085 -0.000002962 0.000001911 0.000003770 0.000000159 -0.000006357 0.000003789 0.000008326 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS9 PAULAPLA Optimization etaconazole_RS CONF56 water EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RS CONF56 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF56/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7658 1.7614 1.4134 1.4539 1.4148 1.4424 1.363 1.4527 1.3452 1.3207 1.3257 1.363 1.5381 1.5409 1.546 1.5198 1.0942 1.0892 1.0928 1.0879 1.0883 1.4008 1.3984 1.5301 1.0944 1.0952 1.0944 1.0942 1.0928 1.3925 1.39 1.0812 1.3885 1.0813 1.3882 1.0819 1.0785 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 107.6506 105.759 122.2228 109.4566 127.8064 102.5719 102.6168 104.7443 108.8704 110.8741 107.2634 112.4779 112.252 103.1195 108.7644 108.4522 115.3185 110.3718 110.3852 104.3997 107.4158 109.8608 113.2217 111.8264 109.8622 112.5669 107.9538 109.2273 109.3278 108.4042 109.3216 123.9957 118.8356 117.0802 112.1 108.1435 108.5341 109.8786 110.6337 107.4026 111.0159 111.5322 110.6498 107.8491 107.926 107.7153 122.3408 115.6666 121.9845 122.364 118.5779 119.0579 118.6325 120.4426 120.924 118.4476 120.6107 120.9415 110.4287 122.6892 126.8802 118.8802 119.636 121.4831 114.9163 121.7326 123.3492 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -34.7509 -149.2232 86.8148 17.0282 139.9123 -100.0096 38.6413 154.2361 -81.8649 -27.173 -147.6488 92.8849 -173.2568 -0.8885 80.9289 -158.3125 -39.5379 -89.9519 30.8067 149.5814 1.0441 -179.4275 172.8689 -7.6027 0.4735 -179.0405 -0.6976 179.7986 0.123 179.6283 -72.386 167.6466 48.553 174.792 54.8246 -64.269 50.755 -69.2124 171.694 -167.0262 16.4991 -50.1179 133.4075 70.9664 -105.5083 6.2042 122.718 -112.5251 -112.198 4.3157 129.0727 121.8766 -121.6096 3.1473 173.3257 52.0434 -64.176 -71.4652 167.2525 51.0331 54.4533 -66.829 176.9516 1.3077 -177.6058 177.8394 -1.0742 177.6367 -2.1951 0.9191 -178.9128 -59.8712 60.4317 -179.6825 60.4075 -179.2896 -59.4038 178.8308 -60.8664 59.0194 -178.4033 1.2499 0.5783 -179.7685 -0.2697 179.9021 179.5613 -0.2668 179.8216 0.1211 0.1701 -179.5303 -179.9702 -0.2719 -0.1426 179.5557 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00053 0.00129 0.00240 0.00543 0.00657 0.00812 0.01079 0.01242 0.01530 0.01704 0.01832 0.02104 0.02383 0.02474 0.02558 0.02711 0.03007 0.03651 0.03696 0.03809 0.03989 0.04032 0.04257 0.04479 0.04500 0.04548 0.04990 0.05295 0.05702 0.06029 0.06362 0.06848 0.06974 0.07244 0.08222 0.08626 0.09369 0.10171 0.10860 0.11188 0.11286 0.11442 0.11834 0.11997 0.12075 0.12282 0.12406 0.14014 0.14557 0.14723 0.15383 0.15498 0.16109 0.18157 0.18833 0.19444 0.19638 0.20598 0.21865 0.22487 0.22985 0.23219 0.23997 0.24335 0.25153 0.25337 0.26098 0.26154 0.28524 0.29100 0.29753 0.30701 0.31465 0.32166 0.32642 0.33010 0.33231 0.33241 0.33478 0.34036 0.34317 0.34528 0.34864 0.35091 0.35231 0.36211 0.36351 0.36517 0.37076 0.37426 0.37544 0.38601 0.38957 0.41226 0.42082 0.42768 0.45452 0.46433 0.48803 0.50361 0.53755 0.55132 Angle between quadratic step and forces= 75.82 degrees. 1 2 0.00027117 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33691 3.32862 2.67097 2.74740 2.67363 2.72577 2.57567 2.74518 2.54208 2.49575 2.50524 2.57569 2.90659 2.91181 2.92149 2.87201 2.06771 2.05827 2.06508 2.05590 2.05651 2.64704 2.64250 2.89146 2.06818 2.06966 2.06812 2.06779 2.06501 2.63152 2.62666 2.04326 2.62397 2.04338 2.62338 2.04455 2.03805 2.03857 1.87886 1.84584 2.13319 1.91038 2.23064 1.79022 1.79100 1.82813 1.90015 1.93512 1.87210 1.96311 1.95917 1.79977 1.89830 1.89285 2.01269 1.92635 1.92659 1.82212 1.87476 1.91743 1.97609 1.95174 1.91746 1.96466 1.88415 1.90638 1.90813 1.89201 1.90802 2.16413 2.07407 2.04344 1.95651 1.88746 1.89428 1.91774 1.93092 1.87453 1.93759 1.94660 1.93120 1.88232 1.88366 1.87999 2.13525 2.01876 2.12903 2.13565 2.06957 2.07795 2.07053 2.10212 2.11052 2.06730 2.10505 2.11083 1.92734 2.14133 2.21448 2.07485 2.08804 2.12028 2.00567 2.12463 2.15285 -0.60652 -2.60444 1.51520 0.29720 2.44193 -1.74550 0.67442 2.69193 -1.42881 -0.47426 -2.57696 1.62115 -3.02390 -0.01551 1.41247 -2.76307 -0.69007 -1.56996 0.53768 2.61069 0.01822 -3.13160 3.01713 -0.13269 0.00826 -3.12485 -0.01218 3.13808 0.00215 3.13510 -1.26337 2.92599 0.84741 3.05070 0.95687 -1.12171 0.88584 -1.20798 2.99663 -2.91516 0.28796 -0.87472 2.32840 1.23860 -1.84147 0.10828 2.14183 -1.96393 -1.95822 0.07532 2.25274 2.12715 -2.12249 0.05493 3.02510 0.90833 -1.12008 -1.24730 2.91911 0.89070 0.95039 -1.16639 3.08839 0.02282 -3.09981 3.10388 -0.01875 3.10035 -0.03831 0.01604 -3.12262 -1.04495 1.05473 -3.13605 1.05431 -3.12919 -1.03679 3.12119 -1.06232 1.03008 -3.11373 0.02181 0.01009 -3.13755 -0.00471 3.13988 3.13394 -0.00466 3.13848 0.00211 0.00297 -3.13340 -3.14107 -0.00475 -0.00249 3.13384 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00001 -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 -0.00001 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 -0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00004 -0.00007 0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00004 -0.00005 0.00009 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00003 0.00003 0.00004 0.00003 -0.00004 -0.00005 -0.00000 0.00004 -0.00000 -0.00005 0.00003 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00006 -0.00006 0.00010 0.00007 0.00010 -0.00008 -0.00012 -0.00006 0.00013 0.00014 0.00011 -0.00002 -0.00000 0.00029 0.00035 0.00034 0.00027 0.00033 0.00032 -0.00000 -0.00004 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00005 -0.00000 -0.00002 0.00008 0.00004 0.00003 0.00012 0.00008 0.00007 0.00015 0.00011 0.00010 -0.00002 -0.00011 -0.00006 -0.00016 -0.00008 -0.00018 -0.00013 -0.00008 -0.00016 -0.00010 -0.00005 -0.00013 -0.00014 -0.00009 -0.00016 0.00002 -0.00000 0.00001 -0.00002 -0.00004 -0.00003 0.00000 -0.00002 -0.00001 -0.00005 -0.00006 0.00004 0.00004 0.00006 0.00006 -0.00003 -0.00003 -0.00010 -0.00008 -0.00011 -0.00008 -0.00006 -0.00009 -0.00010 -0.00008 -0.00011 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00000 0.00004 -0.00007 0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00004 -0.00005 0.00009 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00003 0.00003 0.00004 0.00003 -0.00004 -0.00005 -0.00000 0.00004 -0.00000 -0.00005 0.00003 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00006 -0.00006 0.00010 0.00007 0.00010 -0.00008 -0.00012 -0.00006 0.00013 0.00014 0.00011 -0.00002 -0.00000 0.00029 0.00035 0.00034 0.00027 0.00033 0.00032 -0.00000 -0.00004 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00005 -0.00000 -0.00002 0.00008 0.00004 0.00003 0.00012 0.00008 0.00007 0.00015 0.00011 0.00010 -0.00002 -0.00011 -0.00006 -0.00016 -0.00008 -0.00018 -0.00013 -0.00008 -0.00016 -0.00010 -0.00005 -0.00013 -0.00014 -0.00009 -0.00016 0.00002 -0.00000 0.00001 -0.00002 -0.00004 -0.00003 0.00000 -0.00002 -0.00001 -0.00005 -0.00006 0.00004 0.00004 0.00006 0.00006 -0.00003 -0.00003 -0.00010 -0.00008 -0.00011 -0.00008 -0.00006 -0.00009 -0.00010 -0.00008 -0.00011 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00003 3.33690 3.32864 2.67096 2.74740 2.67367 2.72570 2.57570 2.74520 2.54209 2.49575 2.50523 2.57569 2.90658 2.91177 2.92150 2.87199 2.06771 2.05828 2.06508 2.05590 2.05650 2.64704 2.64250 2.89146 2.06818 2.06966 2.06812 2.06779 2.06501 2.63152 2.62666 2.04326 2.62396 2.04338 2.62337 2.04454 2.03804 2.03857 1.87887 1.84588 2.13317 1.91037 2.23067 1.79021 1.79100 1.82812 1.90014 1.93513 1.87206 1.96306 1.95926 1.79975 1.89828 1.89285 2.01268 1.92635 1.92662 1.82215 1.87480 1.91746 1.97605 1.95169 1.91745 1.96470 1.88415 1.90633 1.90816 1.89198 1.90804 2.16411 2.07409 2.04344 1.95654 1.88746 1.89427 1.91775 1.93090 1.87452 1.93760 1.94659 1.93119 1.88234 1.88368 1.87998 2.13524 2.01877 2.12904 2.13565 2.06956 2.07797 2.07051 2.10211 2.11054 2.06730 2.10506 2.11083 1.92735 2.14136 2.21444 2.07485 2.08803 2.12030 2.00568 2.12463 2.15284 -0.60652 -2.60438 1.51514 0.29729 2.44200 -1.74539 0.67434 2.69181 -1.42887 -0.47413 -2.57682 1.62125 -3.02392 -0.01551 1.41277 -2.76273 -0.68973 -1.56968 0.53801 2.61100 0.01822 -3.13164 3.01715 -0.13272 0.00827 -3.12483 -0.01217 3.13812 0.00214 3.13509 -1.26329 2.92603 0.84744 3.05082 0.95695 -1.12164 0.88599 -1.20787 2.99672 -2.91517 0.28785 -0.87478 2.32824 1.23852 -1.84164 0.10815 2.14175 -1.96409 -1.95832 0.07527 2.25262 2.12701 -2.12258 0.05477 3.02512 0.90833 -1.12007 -1.24732 2.91907 0.89067 0.95039 -1.16641 3.08838 0.02277 -3.09986 3.10392 -0.01871 3.10040 -0.03825 0.01601 -3.12264 -1.04505 1.05465 -3.13616 1.05423 -3.12926 -1.03688 3.12109 -1.06240 1.02998 -3.11375 0.02179 0.01007 -3.13757 -0.00470 3.13988 3.13394 -0.00467 3.13849 0.00211 0.00298 -3.13340 -3.14107 -0.00473 -0.00248 3.13386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001241 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.694738e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7658 1.7614 1.4134 1.4539 1.4148 1.4424 1.363 1.4527 1.3452 1.3207 1.3257 1.363 1.5381 1.5409 1.546 1.5198 1.0942 1.0892 1.0928 1.0879 1.0883 1.4008 1.3984 1.5301 1.0944 1.0952 1.0944 1.0942 1.0928 1.3925 1.39 1.0812 1.3885 1.0813 1.3882 1.0819 1.0785 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 107.6506 105.759 122.2228 109.4566 127.8064 102.5719 102.6168 104.7443 108.8704 110.8741 107.2634 112.4779 112.252 103.1195 108.7644 108.4522 115.3185 110.3718 110.3852 104.3997 107.4158 109.8608 113.2217 111.8264 109.8622 112.5669 107.9538 109.2273 109.3278 108.4042 109.3216 123.9957 118.8356 117.0802 112.1 108.1435 108.5341 109.8786 110.6337 107.4026 111.0159 111.5322 110.6498 107.8491 107.926 107.7153 122.3408 115.6666 121.9845 122.364 118.5779 119.0579 118.6325 120.4426 120.924 118.4476 120.6107 120.9415 110.4287 122.6892 126.8802 118.8802 119.636 121.4831 114.9163 121.7326 123.3492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -34.7509 -149.2232 86.8148 17.0282 139.9123 -100.0096 38.6413 154.2361 -81.8649 -27.173 -147.6488 92.8849 -173.2568 -0.8885 80.9289 -158.3125 -39.5379 -89.9519 30.8067 149.5814 1.0441 -179.4275 172.8689 -7.6027 0.4735 -179.0405 -0.6976 179.7986 0.123 179.6283 -72.386 167.6466 48.553 174.792 54.8246 -64.269 50.755 -69.2124 171.694 -167.0262 16.4991 -50.1179 133.4075 70.9664 -105.5083 6.2042 122.718 -112.5251 -112.198 4.3157 129.0727 121.8766 -121.6096 3.1473 173.3257 52.0434 -64.176 -71.4652 167.2525 51.0331 54.4533 -66.829 176.9516 1.3077 -177.6058 177.8394 -1.0742 177.6367 -2.1951 0.9191 -178.9128 -59.8712 60.4317 -179.6825 60.4075 -179.2896 -59.4038 178.8308 -60.8664 59.0194 -178.4033 1.2499 0.5783 -179.7685 -0.2697 179.9021 179.5613 -0.2668 179.8216 0.1211 0.1701 -179.5303 -179.9702 -0.2719 -0.1426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.7736537692 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0445603738 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.380840 0.000000 4.592135 6.704735 0.000000 3.058500 6.818997 2.239949 0.000000 4.251742 6.520661 3.003149 3.682716 0.000000 5.538966 7.168206 3.150965 4.498827 1.362985 0.000000 5.483536 6.131229 4.754930 5.671211 2.193638 2.262461 0.000000 3.214245 6.100385 1.413418 1.414825 2.488175 3.240650 4.367051 0.000000 5.027667 7.058670 1.453861 2.362147 4.414030 4.593862 6.140778 2.314651 0.000000 4.081745 7.030973 2.350347 1.442416 4.732619 5.299394 6.614719 2.278333 1.545984 0.000000 3.477214 6.810175 2.402035 2.378887 1.452689 2.465675 3.601665 1.538103 3.610131 3.588653 0.000000 2.779681 4.561481 2.433932 2.458244 2.930911 3.769467 4.144099 1.540861 3.089706 3.022287 2.556357 0.000000 6.370049 8.511006 2.417655 3.437401 5.290211 5.193106 7.070400 3.531806 1.519802 2.590265 4.504483 4.540942 0.000000 7.264678 9.177450 3.788285 4.418472 6.746989 6.690809 8.490135 4.770414 2.529972 3.209682 5.897727 5.583803 1.530093 0.000000 1.765819 4.011388 3.752037 3.052699 3.680649 4.765786 4.627485 2.598075 4.255168 3.762828 3.277918 1.400756 5.734838 6.656522 0.000000 4.047274 4.014240 2.744963 3.606566 3.415172 3.842427 4.072438 2.531406 3.346997 3.787573 3.505262 1.398350 4.719788 5.693916 2.387654 0.000000 2.680935 2.719058 4.865735 4.392648 4.646877 5.637642 5.036409 3.878368 5.298330 4.908384 4.535274 2.442891 6.811115 7.627479 1.392540 2.775780 0.000000 4.544245 2.729127 4.127392 4.799934 4.434566 4.868008 4.521869 3.833223 4.590714 4.928675 4.703212 2.443005 5.968840 6.791763 2.781102 1.389971 2.422527 0.000000 4.234120 5.856869 4.071468 4.559948 1.345209 2.211055 1.325716 3.371549 5.420185 5.640949 2.513104 3.226854 6.455665 7.858535 3.590010 3.567543 4.227134 4.205954 0.000000 3.983010 1.761430 4.993147 5.094985 4.946847 5.662403 4.974672 4.339109 5.415193 5.380372 5.104972 2.800076 6.889928 7.667194 2.391727 2.386954 1.388547 1.388230 4.487135 0.000000 6.093577 6.910000 4.226573 5.565016 2.094181 1.320694 1.362994 4.225284 5.642771 6.367739 3.492727 4.347503 6.333698 7.790314 5.178367 4.164987 5.775855 4.871536 2.098728 5.624552 0.000000 5.344109 6.490272 2.077969 3.121144 4.894874 5.018278 6.337296 2.888714 1.094182 2.182893 4.301932 3.139226 2.159986 2.739460 4.284940 3.002562 5.088151 4.052412 5.731095 4.970922 5.892229 0.000000 4.740095 8.060312 3.139083 2.051183 5.502778 6.036501 7.503188 3.155795 2.214559 1.089191 4.241226 4.066894 2.653200 2.977859 4.711753 4.872097 5.882434 6.014245 6.498113 6.430360 7.191411 2.946634 0.000000 3.899384 6.411690 3.056674 2.084655 5.281673 5.938925 6.973750 2.807528 2.200118 1.092793 4.233931 2.995188 3.383038 3.701522 3.475357 3.675138 4.416787 4.579951 5.995625 4.876565 6.877211 2.333877 1.785872 0.000000 2.801139 6.825651 3.327579 2.579658 2.065973 3.307979 3.936230 2.158017 4.359238 3.978254 1.087936 2.864826 5.331076 6.633632 3.104518 4.032703 4.358059 5.069589 2.671544 5.181771 4.142722 5.041363 4.560262 4.496641 0.000000 4.326180 7.853312 2.548891 2.641494 2.082270 2.645471 4.247678 2.146394 3.672971 3.737883 1.088260 3.477279 4.211203 5.646560 4.285570 4.347083 5.582864 5.629227 3.319014 6.131294 3.859868 4.542983 4.161657 4.589137 1.775215 0.000000 6.983759 8.669652 2.576116 4.167874 5.249303 4.875701 6.831546 3.918083 2.131547 3.496995 4.737171 4.858381 1.094433 2.162817 6.171367 4.790186 7.178976 6.014648 6.412142 7.090908 5.939737 2.513877 3.709082 4.246017 5.692554 4.418780 0.000000 6.352681 9.129139 2.680112 3.306075 5.207969 5.164456 7.160443 3.591416 2.137169 2.757227 4.277803 4.864388 1.095217 2.172958 5.986224 5.283710 7.192243 6.609928 6.464890 7.439496 6.409946 3.052163 2.547372 3.743046 5.038227 3.758625 1.764730 0.000000 7.541136 8.787692 4.085033 4.914216 7.079668 6.981992 8.635023 5.105432 2.793603 3.622090 6.364931 5.649252 2.177148 1.094404 6.723194 5.525896 7.531159 6.469710 8.088234 7.400300 7.963669 2.553432 3.620930 3.857046 7.128953 6.260405 2.515990 3.085007 0.000000 6.969634 9.248952 4.164822 4.217246 7.066202 7.204653 8.915346 4.872115 2.805674 2.917705 6.046365 5.665643 2.183463 1.094227 6.563351 5.969894 7.552498 7.036263 8.147104 7.743736 8.338605 3.089436 2.415264 3.294553 6.632763 5.829212 3.081893 2.538158 1.768944 0.000000 8.232343 10.221857 4.581408 5.293202 7.446584 7.263969 9.200598 5.641620 3.477730 4.180902 6.624195 6.565865 2.171312 1.092757 7.676218 6.659191 8.680269 7.782225 8.624882 8.707642 8.388917 3.748961 3.808194 4.750018 7.393132 6.229170 2.503332 2.512694 1.768620 1.766108 0.000000 4.914055 4.864527 2.331977 3.842929 3.454455 3.502047 4.154963 2.689036 2.974791 3.844516 3.636643 2.137986 4.136697 5.161861 3.368109 1.081248 3.856995 2.135654 3.852860 3.365762 3.900723 2.581047 4.873653 3.925121 4.400348 4.276275 4.003049 4.782433 4.959276 5.619164 6.044293 0.000000 2.784567 2.861781 5.840990 5.088776 5.439306 6.521969 5.736524 4.749070 6.230010 5.661831 5.284226 3.419210 7.742859 8.508539 2.152734 3.857073 1.081308 3.403388 4.898467 2.154177 6.612135 6.053471 6.557542 5.101448 4.917237 6.330058 8.175612 8.072036 8.432877 8.340355 9.571040 4.938276 0.000000 5.625869 2.879383 4.725950 5.704574 5.115528 5.309486 4.917832 4.683834 5.137561 5.693084 5.538969 3.419762 6.391235 7.141941 3.863009 2.152698 3.404133 1.081927 4.866550 2.154590 5.161108 4.454529 6.766421 5.350740 6.007363 6.402779 6.291065 7.133993 6.688553 7.496252 8.084853 2.466089 4.299514 0.000000 3.558288 5.480862 4.588887 4.598320 2.130684 3.237397 2.153321 3.604270 5.813293 5.768609 2.831616 3.231585 6.978314 8.310667 3.151363 3.791197 3.684715 4.251105 1.078487 4.188498 3.156606 6.109598 6.621383 5.994095 2.583844 3.759343 7.075667 6.973144 8.542072 8.473314 9.142880 4.336553 4.170272 5.037245 0.000000 7.148705 7.515759 4.919162 6.483514 3.134556 2.099201 2.153627 5.134096 6.282126 7.172429 4.481759 5.254176 6.824670 8.253904 6.148569 4.874761 6.662393 5.487763 3.140067 6.351849 1.078766 6.462930 7.981475 7.698156 5.189376 4.728250 6.275578 6.946720 8.373651 8.906337 8.771415 4.452347 7.519452 5.587336 4.169467 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3058924 0.2024911 0.1697705 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.16D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.07D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93712770263 -1777.93712770 1 1.772210222739e+03 -8.244448155126e+03 2.664565417065e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.22D+02 6.09D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 5.21D+01 1.46D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 4.02D-01 4.78D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.67D-03 3.80D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 7.58D-06 2.01D-04. 100 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.62D-08 1.01D-05. 47 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.80D-11 4.66D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.95D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 690 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.666 -15.716 245.155 -11.350 -15.968 311.457 347.573 -20.265 251.535 -12.333 -19.637 341.606 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80717.300S Sat Aug 28 07:09:00 2021 -1.20064054e+00 -1.79120861e+00 1.31013799e-01 3.31666050e+02 -1.57158339e+01 2.45154742e+02 -1.13503178e+01 -1.59684043e+01 3.11457185e+02 0.0018 0.0024 0.0026 6.9167 10.3279 14.3905 16.6812 27.4154 43.1229 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6738 27.2170 42.5115 61.9429 67.8412 90.3186 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0.000002554 0.000002021 -0.000004652 0.000001333 -0.000001412 -0.000000883 0.000004686 -0.000000608 -0.000005162 0.000003353 -0.000000300 0.000001381 0.000001066 0.000002251 -0.000002781 0.000000614 0.000000644 -0.000003058 0.000004168 -0.000003482 0.000004201 0.000000973 0.000002874 0.000003086 -0.000006351 -0.000002208 0.000008087 -0.000002976 0.000001909 0.000003774 0.000000156 -0.000006356 0.000003784 0.000008331 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF56/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etaconazole_RS CONF56 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.7736537692 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0445603738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380840 0.000000 4.592135 6.704735 0.000000 3.058500 6.818997 2.239949 0.000000 4.251742 6.520661 3.003149 3.682716 0.000000 5.538966 7.168206 3.150965 4.498827 1.362985 0.000000 5.483536 6.131229 4.754930 5.671211 2.193638 2.262461 0.000000 3.214245 6.100385 1.413418 1.414825 2.488175 3.240650 4.367051 0.000000 5.027667 7.058670 1.453861 2.362147 4.414030 4.593862 6.140778 2.314651 0.000000 4.081745 7.030973 2.350347 1.442416 4.732619 5.299394 6.614719 2.278333 1.545984 0.000000 3.477214 6.810175 2.402035 2.378887 1.452689 2.465675 3.601665 1.538103 3.610131 3.588653 0.000000 2.779681 4.561481 2.433932 2.458244 2.930911 3.769467 4.144099 1.540861 3.089706 3.022287 2.556357 0.000000 6.370049 8.511006 2.417655 3.437401 5.290211 5.193106 7.070400 3.531806 1.519802 2.590265 4.504483 4.540942 0.000000 7.264678 9.177450 3.788285 4.418472 6.746989 6.690809 8.490135 4.770414 2.529972 3.209682 5.897727 5.583803 1.530093 0.000000 1.765819 4.011388 3.752037 3.052699 3.680649 4.765786 4.627485 2.598075 4.255168 3.762828 3.277918 1.400756 5.734838 6.656522 0.000000 4.047274 4.014240 2.744963 3.606566 3.415172 3.842427 4.072438 2.531406 3.346997 3.787573 3.505262 1.398350 4.719788 5.693916 2.387654 0.000000 2.680935 2.719058 4.865735 4.392648 4.646877 5.637642 5.036409 3.878368 5.298330 4.908384 4.535274 2.442891 6.811115 7.627479 1.392540 2.775780 0.000000 4.544245 2.729127 4.127392 4.799934 4.434566 4.868008 4.521869 3.833223 4.590714 4.928675 4.703212 2.443005 5.968840 6.791763 2.781102 1.389971 2.422527 0.000000 4.234120 5.856869 4.071468 4.559948 1.345209 2.211055 1.325716 3.371549 5.420185 5.640949 2.513104 3.226854 6.455665 7.858535 3.590010 3.567543 4.227134 4.205954 0.000000 3.983010 1.761430 4.993147 5.094985 4.946847 5.662403 4.974672 4.339109 5.415193 5.380372 5.104972 2.800076 6.889928 7.667194 2.391727 2.386954 1.388547 1.388230 4.487135 0.000000 6.093577 6.910000 4.226573 5.565016 2.094181 1.320694 1.362994 4.225284 5.642771 6.367739 3.492727 4.347503 6.333698 7.790314 5.178367 4.164987 5.775855 4.871536 2.098728 5.624552 0.000000 5.344109 6.490272 2.077969 3.121144 4.894874 5.018278 6.337296 2.888714 1.094182 2.182893 4.301932 3.139226 2.159986 2.739460 4.284940 3.002562 5.088151 4.052412 5.731095 4.970922 5.892229 0.000000 4.740095 8.060312 3.139083 2.051183 5.502778 6.036501 7.503188 3.155795 2.214559 1.089191 4.241226 4.066894 2.653200 2.977859 4.711753 4.872097 5.882434 6.014245 6.498113 6.430360 7.191411 2.946634 0.000000 3.899384 6.411690 3.056674 2.084655 5.281673 5.938925 6.973750 2.807528 2.200118 1.092793 4.233931 2.995188 3.383038 3.701522 3.475357 3.675138 4.416787 4.579951 5.995625 4.876565 6.877211 2.333877 1.785872 0.000000 2.801139 6.825651 3.327579 2.579658 2.065973 3.307979 3.936230 2.158017 4.359238 3.978254 1.087936 2.864826 5.331076 6.633632 3.104518 4.032703 4.358059 5.069589 2.671544 5.181771 4.142722 5.041363 4.560262 4.496641 0.000000 4.326180 7.853312 2.548891 2.641494 2.082270 2.645471 4.247678 2.146394 3.672971 3.737883 1.088260 3.477279 4.211203 5.646560 4.285570 4.347083 5.582864 5.629227 3.319014 6.131294 3.859868 4.542983 4.161657 4.589137 1.775215 0.000000 6.983759 8.669652 2.576116 4.167874 5.249303 4.875701 6.831546 3.918083 2.131547 3.496995 4.737171 4.858381 1.094433 2.162817 6.171367 4.790186 7.178976 6.014648 6.412142 7.090908 5.939737 2.513877 3.709082 4.246017 5.692554 4.418780 0.000000 6.352681 9.129139 2.680112 3.306075 5.207969 5.164456 7.160443 3.591416 2.137169 2.757227 4.277803 4.864388 1.095217 2.172958 5.986224 5.283710 7.192243 6.609928 6.464890 7.439496 6.409946 3.052163 2.547372 3.743046 5.038227 3.758625 1.764730 0.000000 7.541136 8.787692 4.085033 4.914216 7.079668 6.981992 8.635023 5.105432 2.793603 3.622090 6.364931 5.649252 2.177148 1.094404 6.723194 5.525896 7.531159 6.469710 8.088234 7.400300 7.963669 2.553432 3.620930 3.857046 7.128953 6.260405 2.515990 3.085007 0.000000 6.969634 9.248952 4.164822 4.217246 7.066202 7.204653 8.915346 4.872115 2.805674 2.917705 6.046365 5.665643 2.183463 1.094227 6.563351 5.969894 7.552498 7.036263 8.147104 7.743736 8.338605 3.089436 2.415264 3.294553 6.632763 5.829212 3.081893 2.538158 1.768944 0.000000 8.232343 10.221857 4.581408 5.293202 7.446584 7.263969 9.200598 5.641620 3.477730 4.180902 6.624195 6.565865 2.171312 1.092757 7.676218 6.659191 8.680269 7.782225 8.624882 8.707642 8.388917 3.748961 3.808194 4.750018 7.393132 6.229170 2.503332 2.512694 1.768620 1.766108 0.000000 4.914055 4.864527 2.331977 3.842929 3.454455 3.502047 4.154963 2.689036 2.974791 3.844516 3.636643 2.137986 4.136697 5.161861 3.368109 1.081248 3.856995 2.135654 3.852860 3.365762 3.900723 2.581047 4.873653 3.925121 4.400348 4.276275 4.003049 4.782433 4.959276 5.619164 6.044293 0.000000 2.784567 2.861781 5.840990 5.088776 5.439306 6.521969 5.736524 4.749070 6.230010 5.661831 5.284226 3.419210 7.742859 8.508539 2.152734 3.857073 1.081308 3.403388 4.898467 2.154177 6.612135 6.053471 6.557542 5.101448 4.917237 6.330058 8.175612 8.072036 8.432877 8.340355 9.571040 4.938276 0.000000 5.625869 2.879383 4.725950 5.704574 5.115528 5.309486 4.917832 4.683834 5.137561 5.693084 5.538969 3.419762 6.391235 7.141941 3.863009 2.152698 3.404133 1.081927 4.866550 2.154590 5.161108 4.454529 6.766421 5.350740 6.007363 6.402779 6.291065 7.133993 6.688553 7.496252 8.084853 2.466089 4.299514 0.000000 3.558288 5.480862 4.588887 4.598320 2.130684 3.237397 2.153321 3.604270 5.813293 5.768609 2.831616 3.231585 6.978314 8.310667 3.151363 3.791197 3.684715 4.251105 1.078487 4.188498 3.156606 6.109598 6.621383 5.994095 2.583844 3.759343 7.075667 6.973144 8.542072 8.473314 9.142880 4.336553 4.170272 5.037245 0.000000 7.148705 7.515759 4.919162 6.483514 3.134556 2.099201 2.153627 5.134096 6.282126 7.172429 4.481759 5.254176 6.824670 8.253904 6.148569 4.874761 6.662393 5.487763 3.140067 6.351849 1.078766 6.462930 7.981475 7.698156 5.189376 4.728250 6.275578 6.946720 8.373651 8.906337 8.771415 4.452347 7.519452 5.587336 4.169467 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3058924 0.2024911 0.1697705 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.16D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.07D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93712770253 -1777.93712770 1 1.772210224078e+03 -8.244448153627e+03 2.664565414227e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1330.900S Sat Aug 28 07:10:14 2021 GINC-BELVIS9 PAULAPLA 28-Aug-2021 0 Wavefunction etaconazole_RSCONF56 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9371277 RMSD=6.066e-09 Dipole=-1.3577732,-1.6697356,-0.1885859 Quadrupole=1.2798588,-7.8827333,6.6028745,2.1134527,4.9184781,2.1179928 PG=C01 [X(C14H15Cl2N3O2)] 0 0.7923245846 -1.3823971608 2.4956388184 0 3.9556362494 -1.7929672721 -1.8377583543 0 -2.1560775646 0.5769975246 -0.4293234345 0 -1.9781122294 -0.7595623028 1.3593376083 0 -0.1962201336 2.4293448644 0.8922944441 0 -0.6990373335 3.3364228027 0.0079235003 0 1.5549176145 3.4992087743 0.1170810335 0 -1.2669529659 0.2019914624 0.6034293306 0 -2.9237316691 -0.6008922562 -0.7994508652 0 -2.705695385 -1.5527366517 0.3990981075 0 -1.0268752952 1.415077842 1.5180583094 0 0.0450157476 -0.3588545966 0.0216708867 0 -4.3650305324 -0.1871919524 -1.0470572071 0 -5.2074752373 -1.3384897925 -1.6002148465 0 1.0041668039 -1.0480719343 0.7747480857 0 0.3461883672 -0.1137768289 -1.3216889647 0 2.1989351788 -1.4948729734 0.2161198513 0 1.5304984299 -0.5432628374 -1.9090311498 0 1.1442373651 2.53584474 0.9299740048 0 2.4443158366 -1.2349238981 -1.1256243691 0 0.3875634341 3.9524595074 -0.4210645204 0 -2.4879521763 -1.0267856593 -1.7082666735 0 -3.6348978103 -1.8666628231 0.8727745746 0 -2.1167005774 -2.4297371416 0.119540465 0 -0.5278700134 1.0871822362 2.4274992784 0 -1.9915959227 1.8492742083 1.7731985727 0 -4.3632772438 0.6466734472 -1.7558936013 0 -4.7873865242 0.1830368614 -0.1068198559 0 -4.8025964063 -1.6997252207 -2.5506367602 0 -5.237947172 -2.1835818241 -0.9057913867 0 -6.2363064555 -1.0140747349 -1.7745087294 0 -0.3693924847 0.432078791 -1.9209241237 0 2.9204472135 -2.0279181307 0.8198674587 0 1.7338400355 -0.339315521 -2.9519233654 0 1.7609335455 1.909840929 1.5552258761 0 0.3379512742 4.7574937152 -1.1374400659 Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF56/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum etaconazole_RS CONF56 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.7736537692 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0445603738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380840 0.000000 4.592135 6.704735 0.000000 3.058500 6.818997 2.239949 0.000000 4.251742 6.520661 3.003149 3.682716 0.000000 5.538966 7.168206 3.150965 4.498827 1.362985 0.000000 5.483536 6.131229 4.754930 5.671211 2.193638 2.262461 0.000000 3.214245 6.100385 1.413418 1.414825 2.488175 3.240650 4.367051 0.000000 5.027667 7.058670 1.453861 2.362147 4.414030 4.593862 6.140778 2.314651 0.000000 4.081745 7.030973 2.350347 1.442416 4.732619 5.299394 6.614719 2.278333 1.545984 0.000000 3.477214 6.810175 2.402035 2.378887 1.452689 2.465675 3.601665 1.538103 3.610131 3.588653 0.000000 2.779681 4.561481 2.433932 2.458244 2.930911 3.769467 4.144099 1.540861 3.089706 3.022287 2.556357 0.000000 6.370049 8.511006 2.417655 3.437401 5.290211 5.193106 7.070400 3.531806 1.519802 2.590265 4.504483 4.540942 0.000000 7.264678 9.177450 3.788285 4.418472 6.746989 6.690809 8.490135 4.770414 2.529972 3.209682 5.897727 5.583803 1.530093 0.000000 1.765819 4.011388 3.752037 3.052699 3.680649 4.765786 4.627485 2.598075 4.255168 3.762828 3.277918 1.400756 5.734838 6.656522 0.000000 4.047274 4.014240 2.744963 3.606566 3.415172 3.842427 4.072438 2.531406 3.346997 3.787573 3.505262 1.398350 4.719788 5.693916 2.387654 0.000000 2.680935 2.719058 4.865735 4.392648 4.646877 5.637642 5.036409 3.878368 5.298330 4.908384 4.535274 2.442891 6.811115 7.627479 1.392540 2.775780 0.000000 4.544245 2.729127 4.127392 4.799934 4.434566 4.868008 4.521869 3.833223 4.590714 4.928675 4.703212 2.443005 5.968840 6.791763 2.781102 1.389971 2.422527 0.000000 4.234120 5.856869 4.071468 4.559948 1.345209 2.211055 1.325716 3.371549 5.420185 5.640949 2.513104 3.226854 6.455665 7.858535 3.590010 3.567543 4.227134 4.205954 0.000000 3.983010 1.761430 4.993147 5.094985 4.946847 5.662403 4.974672 4.339109 5.415193 5.380372 5.104972 2.800076 6.889928 7.667194 2.391727 2.386954 1.388547 1.388230 4.487135 0.000000 6.093577 6.910000 4.226573 5.565016 2.094181 1.320694 1.362994 4.225284 5.642771 6.367739 3.492727 4.347503 6.333698 7.790314 5.178367 4.164987 5.775855 4.871536 2.098728 5.624552 0.000000 5.344109 6.490272 2.077969 3.121144 4.894874 5.018278 6.337296 2.888714 1.094182 2.182893 4.301932 3.139226 2.159986 2.739460 4.284940 3.002562 5.088151 4.052412 5.731095 4.970922 5.892229 0.000000 4.740095 8.060312 3.139083 2.051183 5.502778 6.036501 7.503188 3.155795 2.214559 1.089191 4.241226 4.066894 2.653200 2.977859 4.711753 4.872097 5.882434 6.014245 6.498113 6.430360 7.191411 2.946634 0.000000 3.899384 6.411690 3.056674 2.084655 5.281673 5.938925 6.973750 2.807528 2.200118 1.092793 4.233931 2.995188 3.383038 3.701522 3.475357 3.675138 4.416787 4.579951 5.995625 4.876565 6.877211 2.333877 1.785872 0.000000 2.801139 6.825651 3.327579 2.579658 2.065973 3.307979 3.936230 2.158017 4.359238 3.978254 1.087936 2.864826 5.331076 6.633632 3.104518 4.032703 4.358059 5.069589 2.671544 5.181771 4.142722 5.041363 4.560262 4.496641 0.000000 4.326180 7.853312 2.548891 2.641494 2.082270 2.645471 4.247678 2.146394 3.672971 3.737883 1.088260 3.477279 4.211203 5.646560 4.285570 4.347083 5.582864 5.629227 3.319014 6.131294 3.859868 4.542983 4.161657 4.589137 1.775215 0.000000 6.983759 8.669652 2.576116 4.167874 5.249303 4.875701 6.831546 3.918083 2.131547 3.496995 4.737171 4.858381 1.094433 2.162817 6.171367 4.790186 7.178976 6.014648 6.412142 7.090908 5.939737 2.513877 3.709082 4.246017 5.692554 4.418780 0.000000 6.352681 9.129139 2.680112 3.306075 5.207969 5.164456 7.160443 3.591416 2.137169 2.757227 4.277803 4.864388 1.095217 2.172958 5.986224 5.283710 7.192243 6.609928 6.464890 7.439496 6.409946 3.052163 2.547372 3.743046 5.038227 3.758625 1.764730 0.000000 7.541136 8.787692 4.085033 4.914216 7.079668 6.981992 8.635023 5.105432 2.793603 3.622090 6.364931 5.649252 2.177148 1.094404 6.723194 5.525896 7.531159 6.469710 8.088234 7.400300 7.963669 2.553432 3.620930 3.857046 7.128953 6.260405 2.515990 3.085007 0.000000 6.969634 9.248952 4.164822 4.217246 7.066202 7.204653 8.915346 4.872115 2.805674 2.917705 6.046365 5.665643 2.183463 1.094227 6.563351 5.969894 7.552498 7.036263 8.147104 7.743736 8.338605 3.089436 2.415264 3.294553 6.632763 5.829212 3.081893 2.538158 1.768944 0.000000 8.232343 10.221857 4.581408 5.293202 7.446584 7.263969 9.200598 5.641620 3.477730 4.180902 6.624195 6.565865 2.171312 1.092757 7.676218 6.659191 8.680269 7.782225 8.624882 8.707642 8.388917 3.748961 3.808194 4.750018 7.393132 6.229170 2.503332 2.512694 1.768620 1.766108 0.000000 4.914055 4.864527 2.331977 3.842929 3.454455 3.502047 4.154963 2.689036 2.974791 3.844516 3.636643 2.137986 4.136697 5.161861 3.368109 1.081248 3.856995 2.135654 3.852860 3.365762 3.900723 2.581047 4.873653 3.925121 4.400348 4.276275 4.003049 4.782433 4.959276 5.619164 6.044293 0.000000 2.784567 2.861781 5.840990 5.088776 5.439306 6.521969 5.736524 4.749070 6.230010 5.661831 5.284226 3.419210 7.742859 8.508539 2.152734 3.857073 1.081308 3.403388 4.898467 2.154177 6.612135 6.053471 6.557542 5.101448 4.917237 6.330058 8.175612 8.072036 8.432877 8.340355 9.571040 4.938276 0.000000 5.625869 2.879383 4.725950 5.704574 5.115528 5.309486 4.917832 4.683834 5.137561 5.693084 5.538969 3.419762 6.391235 7.141941 3.863009 2.152698 3.404133 1.081927 4.866550 2.154590 5.161108 4.454529 6.766421 5.350740 6.007363 6.402779 6.291065 7.133993 6.688553 7.496252 8.084853 2.466089 4.299514 0.000000 3.558288 5.480862 4.588887 4.598320 2.130684 3.237397 2.153321 3.604270 5.813293 5.768609 2.831616 3.231585 6.978314 8.310667 3.151363 3.791197 3.684715 4.251105 1.078487 4.188498 3.156606 6.109598 6.621383 5.994095 2.583844 3.759343 7.075667 6.973144 8.542072 8.473314 9.142880 4.336553 4.170272 5.037245 0.000000 7.148705 7.515759 4.919162 6.483514 3.134556 2.099201 2.153627 5.134096 6.282126 7.172429 4.481759 5.254176 6.824670 8.253904 6.148569 4.874761 6.662393 5.487763 3.140067 6.351849 1.078766 6.462930 7.981475 7.698156 5.189376 4.728250 6.275578 6.946720 8.373651 8.906337 8.771415 4.452347 7.519452 5.587336 4.169467 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3058924 0.2024911 0.1697705 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.16D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.07D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93712770253 -1777.93712770262 -0.000000000088 -1777.93712770 2 1.772210223516e+03 -8.244448157370e+03 2.664565418531e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0187 247.04 0.0015 0.000 84 86 0.43355 85 86 0.12629 85 87 0.52969 -1777.75269292 2 Singlet-A 5.5116 224.95 0.1126 0.000 84 86 -0.10706 84 87 -0.30671 85 86 0.61133 85 87 -0.11163 3 Singlet-A 5.6682 218.74 0.0038 0.000 81 86 0.22341 82 86 0.11509 83 86 0.63915 84 86 -0.14065 4 Singlet-A 5.7862 214.27 0.0014 0.000 81 87 -0.10573 83 87 -0.35651 84 87 0.10247 85 88 0.14362 85 89 0.55771 5 Singlet-A 5.7889 214.17 0.0060 0.000 81 87 0.15093 82 86 -0.11307 83 87 0.52453 84 87 -0.17010 85 89 0.36701 6 Singlet-A 5.8241 212.88 0.0255 0.000 82 86 0.63370 83 86 -0.17929 83 87 0.10113 84 86 -0.16772 85 87 0.12193 7 Singlet-A 5.9491 208.41 0.0279 0.000 81 86 0.63880 83 86 -0.18200 84 86 0.12351 84 87 -0.13154 8 Singlet-A 5.9709 207.65 0.0356 0.000 82 87 0.60500 83 87 -0.17787 84 87 -0.25629 85 86 -0.12262 9 Singlet-A 6.0146 206.14 0.1516 0.000 81 86 -0.10662 81 87 0.13983 82 86 0.16169 84 86 0.22218 84 89 0.14315 85 87 -0.21272 85 88 0.52395 85 89 -0.16363 10 Singlet-A 6.0358 205.41 0.0027 0.000 84 88 0.15073 84 89 0.63629 85 88 -0.15279 PT35974.900S Sat Aug 28 07:39:53 2021 GINC-BELVIS9 PAULAPLA 28-Aug-2021 0 Electronic spectrum etaconazole_RS CONF56 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9371277 RMSD=4.617e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 0.7923245846 -1.3823971608 2.4956388184 0 3.9556362494 -1.7929672721 -1.8377583543 0 -2.1560775646 0.5769975246 -0.4293234345 0 -1.9781122294 -0.7595623028 1.3593376083 0 -0.1962201336 2.4293448644 0.8922944441 0 -0.6990373335 3.3364228027 0.0079235003 0 1.5549176145 3.4992087743 0.1170810335 0 -1.2669529659 0.2019914624 0.6034293306 0 -2.9237316691 -0.6008922562 -0.7994508652 0 -2.705695385 -1.5527366517 0.3990981075 0 -1.0268752952 1.415077842 1.5180583094 0 0.0450157476 -0.3588545966 0.0216708867 0 -4.3650305324 -0.1871919524 -1.0470572071 0 -5.2074752373 -1.3384897925 -1.6002148465 0 1.0041668039 -1.0480719343 0.7747480857 0 0.3461883672 -0.1137768289 -1.3216889647 0 2.1989351788 -1.4948729734 0.2161198513 0 1.5304984299 -0.5432628374 -1.9090311498 0 1.1442373651 2.53584474 0.9299740048 0 2.4443158366 -1.2349238981 -1.1256243691 0 0.3875634341 3.9524595074 -0.4210645204 0 -2.4879521763 -1.0267856593 -1.7082666735 0 -3.6348978103 -1.8666628231 0.8727745746 0 -2.1167005774 -2.4297371416 0.119540465 0 -0.5278700134 1.0871822362 2.4274992784 0 -1.9915959227 1.8492742083 1.7731985727 0 -4.3632772438 0.6466734472 -1.7558936013 0 -4.7873865242 0.1830368614 -0.1068198559 0 -4.8025964063 -1.6997252207 -2.5506367602 0 -5.237947172 -2.1835818241 -0.9057913867 0 -6.2363064555 -1.0140747349 -1.7745087294 0 -0.3693924847 0.432078791 -1.9209241237 0 2.9204472135 -2.0279181307 0.8198674587 0 1.7338400355 -0.339315521 -2.9519233654 0 1.7609335455 1.909840929 1.5552258761 0 0.3379512742 4.7574937152 -1.1374400659 Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF56/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etaconazole_RS CONF56 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1096 A 970 A 970 1417 1096 85 85 2029.7736537692 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0445603738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380840 0.000000 4.592135 6.704735 0.000000 3.058500 6.818997 2.239949 0.000000 4.251742 6.520661 3.003149 3.682716 0.000000 5.538966 7.168206 3.150965 4.498827 1.362985 0.000000 5.483536 6.131229 4.754930 5.671211 2.193638 2.262461 0.000000 3.214245 6.100385 1.413418 1.414825 2.488175 3.240650 4.367051 0.000000 5.027667 7.058670 1.453861 2.362147 4.414030 4.593862 6.140778 2.314651 0.000000 4.081745 7.030973 2.350347 1.442416 4.732619 5.299394 6.614719 2.278333 1.545984 0.000000 3.477214 6.810175 2.402035 2.378887 1.452689 2.465675 3.601665 1.538103 3.610131 3.588653 0.000000 2.779681 4.561481 2.433932 2.458244 2.930911 3.769467 4.144099 1.540861 3.089706 3.022287 2.556357 0.000000 6.370049 8.511006 2.417655 3.437401 5.290211 5.193106 7.070400 3.531806 1.519802 2.590265 4.504483 4.540942 0.000000 7.264678 9.177450 3.788285 4.418472 6.746989 6.690809 8.490135 4.770414 2.529972 3.209682 5.897727 5.583803 1.530093 0.000000 1.765819 4.011388 3.752037 3.052699 3.680649 4.765786 4.627485 2.598075 4.255168 3.762828 3.277918 1.400756 5.734838 6.656522 0.000000 4.047274 4.014240 2.744963 3.606566 3.415172 3.842427 4.072438 2.531406 3.346997 3.787573 3.505262 1.398350 4.719788 5.693916 2.387654 0.000000 2.680935 2.719058 4.865735 4.392648 4.646877 5.637642 5.036409 3.878368 5.298330 4.908384 4.535274 2.442891 6.811115 7.627479 1.392540 2.775780 0.000000 4.544245 2.729127 4.127392 4.799934 4.434566 4.868008 4.521869 3.833223 4.590714 4.928675 4.703212 2.443005 5.968840 6.791763 2.781102 1.389971 2.422527 0.000000 4.234120 5.856869 4.071468 4.559948 1.345209 2.211055 1.325716 3.371549 5.420185 5.640949 2.513104 3.226854 6.455665 7.858535 3.590010 3.567543 4.227134 4.205954 0.000000 3.983010 1.761430 4.993147 5.094985 4.946847 5.662403 4.974672 4.339109 5.415193 5.380372 5.104972 2.800076 6.889928 7.667194 2.391727 2.386954 1.388547 1.388230 4.487135 0.000000 6.093577 6.910000 4.226573 5.565016 2.094181 1.320694 1.362994 4.225284 5.642771 6.367739 3.492727 4.347503 6.333698 7.790314 5.178367 4.164987 5.775855 4.871536 2.098728 5.624552 0.000000 5.344109 6.490272 2.077969 3.121144 4.894874 5.018278 6.337296 2.888714 1.094182 2.182893 4.301932 3.139226 2.159986 2.739460 4.284940 3.002562 5.088151 4.052412 5.731095 4.970922 5.892229 0.000000 4.740095 8.060312 3.139083 2.051183 5.502778 6.036501 7.503188 3.155795 2.214559 1.089191 4.241226 4.066894 2.653200 2.977859 4.711753 4.872097 5.882434 6.014245 6.498113 6.430360 7.191411 2.946634 0.000000 3.899384 6.411690 3.056674 2.084655 5.281673 5.938925 6.973750 2.807528 2.200118 1.092793 4.233931 2.995188 3.383038 3.701522 3.475357 3.675138 4.416787 4.579951 5.995625 4.876565 6.877211 2.333877 1.785872 0.000000 2.801139 6.825651 3.327579 2.579658 2.065973 3.307979 3.936230 2.158017 4.359238 3.978254 1.087936 2.864826 5.331076 6.633632 3.104518 4.032703 4.358059 5.069589 2.671544 5.181771 4.142722 5.041363 4.560262 4.496641 0.000000 4.326180 7.853312 2.548891 2.641494 2.082270 2.645471 4.247678 2.146394 3.672971 3.737883 1.088260 3.477279 4.211203 5.646560 4.285570 4.347083 5.582864 5.629227 3.319014 6.131294 3.859868 4.542983 4.161657 4.589137 1.775215 0.000000 6.983759 8.669652 2.576116 4.167874 5.249303 4.875701 6.831546 3.918083 2.131547 3.496995 4.737171 4.858381 1.094433 2.162817 6.171367 4.790186 7.178976 6.014648 6.412142 7.090908 5.939737 2.513877 3.709082 4.246017 5.692554 4.418780 0.000000 6.352681 9.129139 2.680112 3.306075 5.207969 5.164456 7.160443 3.591416 2.137169 2.757227 4.277803 4.864388 1.095217 2.172958 5.986224 5.283710 7.192243 6.609928 6.464890 7.439496 6.409946 3.052163 2.547372 3.743046 5.038227 3.758625 1.764730 0.000000 7.541136 8.787692 4.085033 4.914216 7.079668 6.981992 8.635023 5.105432 2.793603 3.622090 6.364931 5.649252 2.177148 1.094404 6.723194 5.525896 7.531159 6.469710 8.088234 7.400300 7.963669 2.553432 3.620930 3.857046 7.128953 6.260405 2.515990 3.085007 0.000000 6.969634 9.248952 4.164822 4.217246 7.066202 7.204653 8.915346 4.872115 2.805674 2.917705 6.046365 5.665643 2.183463 1.094227 6.563351 5.969894 7.552498 7.036263 8.147104 7.743736 8.338605 3.089436 2.415264 3.294553 6.632763 5.829212 3.081893 2.538158 1.768944 0.000000 8.232343 10.221857 4.581408 5.293202 7.446584 7.263969 9.200598 5.641620 3.477730 4.180902 6.624195 6.565865 2.171312 1.092757 7.676218 6.659191 8.680269 7.782225 8.624882 8.707642 8.388917 3.748961 3.808194 4.750018 7.393132 6.229170 2.503332 2.512694 1.768620 1.766108 0.000000 4.914055 4.864527 2.331977 3.842929 3.454455 3.502047 4.154963 2.689036 2.974791 3.844516 3.636643 2.137986 4.136697 5.161861 3.368109 1.081248 3.856995 2.135654 3.852860 3.365762 3.900723 2.581047 4.873653 3.925121 4.400348 4.276275 4.003049 4.782433 4.959276 5.619164 6.044293 0.000000 2.784567 2.861781 5.840990 5.088776 5.439306 6.521969 5.736524 4.749070 6.230010 5.661831 5.284226 3.419210 7.742859 8.508539 2.152734 3.857073 1.081308 3.403388 4.898467 2.154177 6.612135 6.053471 6.557542 5.101448 4.917237 6.330058 8.175612 8.072036 8.432877 8.340355 9.571040 4.938276 0.000000 5.625869 2.879383 4.725950 5.704574 5.115528 5.309486 4.917832 4.683834 5.137561 5.693084 5.538969 3.419762 6.391235 7.141941 3.863009 2.152698 3.404133 1.081927 4.866550 2.154590 5.161108 4.454529 6.766421 5.350740 6.007363 6.402779 6.291065 7.133993 6.688553 7.496252 8.084853 2.466089 4.299514 0.000000 3.558288 5.480862 4.588887 4.598320 2.130684 3.237397 2.153321 3.604270 5.813293 5.768609 2.831616 3.231585 6.978314 8.310667 3.151363 3.791197 3.684715 4.251105 1.078487 4.188498 3.156606 6.109598 6.621383 5.994095 2.583844 3.759343 7.075667 6.973144 8.542072 8.473314 9.142880 4.336553 4.170272 5.037245 0.000000 7.148705 7.515759 4.919162 6.483514 3.134556 2.099201 2.153627 5.134096 6.282126 7.172429 4.481759 5.254176 6.824670 8.253904 6.148569 4.874761 6.662393 5.487763 3.140067 6.351849 1.078766 6.462930 7.981475 7.698156 5.189376 4.728250 6.275578 6.946720 8.373651 8.906337 8.771415 4.452347 7.519452 5.587336 4.169467 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3058924 0.2024911 0.1697705 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 970 RedAO= T EigKep= 1.25D-06 NBF= 970 NBsUse= 966 1.00D-06 EigRej= 9.99D-07 NBFU= 966 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1081 1081 1081 1081 1081 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94120359044 -1778.00497765475 -0.063774064313 -1778.00490835148 0.000069303273 -1778.00543145479 -0.000523103313 -1778.00546585916 -0.000034404374 -1778.00546976217 -0.000003903008 -1778.00547023907 -0.000000476896 -1778.00547027373 -0.000000034662 -1778.00547027872 -0.000000004995 -1778.00547027884 -0.000000000111 -1778.00547027886 -0.000000000024 -1778.00547027892 -0.000000000060 -1778.00547028 12 1.771900374904e+03 -8.244573742339e+03 2.664932509536e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244294130 LenY= 4243091818 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT35385.100S Sat Aug 28 08:09:14 2021 GINC-BELVIS9 PAULAPLA 28-Aug-2021 0 Single Point etaconazole_RS CONF56 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0054703 RMSD=5.907e-09 Dipole=-1.3543003,-1.6233746,-0.1626592 Quadrupole=1.0981755,-7.6851529,6.5869774,2.0353456,4.7838482,2.0658429 PG=C01 [X(C14H15Cl2N3O2)] 0 0.7923245846 -1.3823971608 2.4956388184 0 3.9556362494 -1.7929672721 -1.8377583543 0 -2.1560775646 0.5769975246 -0.4293234345 0 -1.9781122294 -0.7595623028 1.3593376083 0 -0.1962201336 2.4293448644 0.8922944441 0 -0.6990373335 3.3364228027 0.0079235003 0 1.5549176145 3.4992087743 0.1170810335 0 -1.2669529659 0.2019914624 0.6034293306 0 -2.9237316691 -0.6008922562 -0.7994508652 0 -2.705695385 -1.5527366517 0.3990981075 0 -1.0268752952 1.415077842 1.5180583094 0 0.0450157476 -0.3588545966 0.0216708867 0 -4.3650305324 -0.1871919524 -1.0470572071 0 -5.2074752373 -1.3384897925 -1.6002148465 0 1.0041668039 -1.0480719343 0.7747480857 0 0.3461883672 -0.1137768289 -1.3216889647 0 2.1989351788 -1.4948729734 0.2161198513 0 1.5304984299 -0.5432628374 -1.9090311498 0 1.1442373651 2.53584474 0.9299740048 0 2.4443158366 -1.2349238981 -1.1256243691 0 0.3875634341 3.9524595074 -0.4210645204 0 -2.4879521763 -1.0267856593 -1.7082666735 0 -3.6348978103 -1.8666628231 0.8727745746 0 -2.1167005774 -2.4297371416 0.119540465 0 -0.5278700134 1.0871822362 2.4274992784 0 -1.9915959227 1.8492742083 1.7731985727 0 -4.3632772438 0.6466734472 -1.7558936013 0 -4.7873865242 0.1830368614 -0.1068198559 0 -4.8025964063 -1.6997252207 -2.5506367602 0 -5.237947172 -2.1835818241 -0.9057913867 0 -6.2363064555 -1.0140747349 -1.7745087294 0 -0.3693924847 0.432078791 -1.9209241237 0 2.9204472135 -2.0279181307 0.8198674587 0 1.7338400355 -0.339315521 -2.9519233654 0 1.7609335455 1.909840929 1.5552258761 0 0.3379512742 4.7574937152 -1.1374400659