Gaussian 16 GINC-CIBELES2-325 PAULAPLA Optimization propiconazole_RR CONF187 water EM64L-G16RevC.01 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2622250/Gau-5052.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2622250/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF187/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RR CONF187 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7313 1.7272 1.3992 1.4299 1.3928 1.4148 1.3352 1.4386 1.3336 1.3061 1.3101 1.3461 1.5299 1.5294 1.5273 1.5147 1.0945 1.097 1.0888 1.5251 1.0941 1.0951 1.0873 1.0895 1.3942 1.3918 1.5212 1.093 1.0921 1.387 1.3844 1.0804 1.0902 1.0908 1.0905 1.3834 1.081 1.3831 1.0808 1.0774 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.569 106.2304 121.8588 109.7059 128.1126 102.2686 101.8761 106.0393 108.0804 110.4499 110.1375 112.0106 109.9854 102.8881 111.9257 107.4133 113.503 110.298 110.4355 103.5728 111.174 108.8168 111.7043 113.0857 108.4223 114.9833 109.086 107.1617 109.6842 109.3678 106.1706 111.4558 108.0947 109.2219 111.473 109.0516 107.4394 123.1024 119.8125 117.0726 114.0914 109.9007 107.9942 109.6816 109.0864 105.7343 121.9241 116.1828 121.8907 122.3091 119.5132 118.1777 112.4014 111.2629 110.9961 107.4718 107.0092 107.4493 118.9753 120.2838 120.7409 118.7571 120.1794 121.0634 110.5594 123.1974 126.2243 119.149 119.8729 120.9773 115.5831 121.4328 122.9838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 20.4515 138.5301 -101.1083 0.0259 122.2413 -116.3797 -33.9075 -150.6106 86.6455 33.1022 -86.9972 153.6605 174.7865 0.8147 -94.7571 28.0767 144.6813 78.0242 -159.1421 -42.5375 -0.8273 -179.3307 -174.3179 7.1788 -0.5749 179.2446 0.4345 178.882 0.1039 -179.7125 -61.4748 177.6475 59.1868 53.9475 -66.9302 174.609 177.8733 56.9956 -61.4651 165.4214 -15.9051 47.4649 -133.8615 -75.3652 103.3083 -19.9245 99.813 -137.5442 -141.0699 -21.3324 101.3104 94.403 -145.8595 -23.2166 59.9751 -63.6975 -178.2348 175.9027 52.2301 -62.3072 -59.6445 176.6829 62.1456 61.8598 -61.7978 -176.6838 -174.7854 61.557 -53.329 -58.7274 177.615 62.729 0.7737 -179.8088 -177.9338 1.4837 179.9802 0.0567 -1.2677 178.8088 -65.9772 54.611 174.2144 57.7985 178.3868 -62.0098 173.1723 -66.2394 53.364 178.8239 -1.1386 -0.6252 179.4123 0.1932 -179.6687 -179.8823 0.2557 179.83 -0.5213 -0.2077 179.441 -179.6218 0.732 0.2389 -179.4073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 624 A 602 A 962 624 2172.6866129666 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.75D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.45D-07 NBFU= 599 Berny optimization. local minimum Step number 25 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00315 0.00494 0.00509 0.00541 0.00614 0.00809 0.01100 0.01526 0.01853 0.02185 0.02258 0.02272 0.02283 0.02300 0.02300 0.02308 0.02646 0.02656 0.03273 0.03513 0.03604 0.03669 0.04026 0.04551 0.04800 0.04886 0.05033 0.05149 0.05495 0.05556 0.05619 0.05743 0.06828 0.07108 0.08316 0.08578 0.08657 0.09295 0.09680 0.10117 0.10907 0.11136 0.12411 0.12446 0.12735 0.14362 0.15617 0.15896 0.15961 0.15981 0.16002 0.16026 0.16032 0.16047 0.16833 0.18599 0.21085 0.21744 0.21859 0.22435 0.23350 0.23961 0.24497 0.24980 0.24985 0.25409 0.25913 0.27622 0.28568 0.29773 0.30177 0.30463 0.31972 0.32423 0.32746 0.33173 0.34038 0.34257 0.34402 0.34438 0.34522 0.34626 0.34720 0.34826 0.34884 0.34963 0.35175 0.35253 0.35846 0.35900 0.35993 0.36188 0.36397 0.38645 0.39487 0.40273 0.40675 0.41727 0.43574 0.45056 0.45912 0.47932 0.48438 0.49304 0.51009 0.53358 0.54179 0.58049 0.60784 0.63932 -6.03110211e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33889 3.32948 2.68411 2.74956 2.68143 2.72081 2.57612 2.74436 2.54079 2.49583 2.50728 2.57581 2.91171 2.90612 2.87126 2.86583 2.06759 2.07054 2.05658 2.90158 2.06932 2.07221 2.05270 2.05892 2.64860 2.64246 2.89394 2.06946 2.06910 2.63175 2.62783 2.04235 2.06707 2.06961 2.06707 2.62389 2.04335 2.62322 2.04480 2.03600 2.03863 1.90877 1.85316 2.13361 1.91080 2.23271 1.79077 1.79145 1.85672 1.88630 1.91661 1.92019 1.94766 1.93384 1.77580 1.92082 1.87752 2.02194 1.91346 1.94276 1.78522 1.92389 1.88613 1.94870 1.98752 1.92626 1.99152 1.89273 1.87272 1.91552 1.91445 1.87287 1.94800 1.89044 1.89341 1.94307 1.88513 1.90283 2.15717 2.08314 2.04286 1.99305 1.90331 1.88562 1.91229 1.90815 1.85637 2.13526 2.01817 2.12975 2.13500 2.06938 2.07878 1.95074 1.93824 1.93382 1.88072 1.87586 1.88155 2.07049 2.10220 2.11050 2.06858 2.10465 2.10995 1.92673 2.14252 2.21380 2.07499 2.08857 2.11963 2.00488 2.12500 2.15328 0.06745 2.12901 -2.04276 0.32337 2.47650 -1.68732 -0.46118 -2.50024 1.62897 0.65251 -1.42202 2.75475 3.04628 0.01422 -1.63062 0.51447 2.57760 1.37995 -2.75815 -0.69501 -0.01737 3.14086 -3.04149 0.11674 -0.00689 3.12761 0.01216 3.13628 -0.00304 -3.13741 -0.98445 -3.09922 1.09543 1.03604 -1.07873 3.11592 -3.08512 1.08331 -1.00523 2.97640 -0.17079 0.92196 -2.22524 -1.22425 1.91174 -0.58420 1.47274 -2.61450 -2.66700 -0.61006 1.58588 1.39987 -2.82637 -0.63043 1.03053 -1.11012 -3.12801 3.03220 0.89155 -1.12634 -1.04942 3.09311 1.07522 1.04613 -1.09936 -3.11011 -3.10890 1.02881 -0.98194 -1.05535 3.08236 1.07161 0.00123 -3.13662 -3.13488 0.01045 3.13952 0.00513 -0.00730 3.14148 -1.13773 0.96317 3.05376 1.00287 3.10376 -1.08883 3.03093 -1.15136 0.93923 3.13864 -0.00480 -0.00646 3.13329 0.00026 -3.13807 3.13462 -0.00371 3.14102 -0.00109 0.00128 -3.14083 -3.13801 0.00411 0.00031 -3.14075 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 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 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 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-0.00008 -0.00003 0.00002 -0.00014 -0.00009 -0.00004 0.00011 0.00007 0.00011 0.00004 0.00000 0.00004 -0.00001 -0.00005 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00005 -0.00010 -0.00009 -0.00008 -0.00007 -0.00006 -0.00005 -0.00010 -0.00009 -0.00008 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00004 -0.00005 -0.00001 -0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00007 -0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00003 0.00003 0.00002 0.00001 0.00003 -0.00004 0.00007 0.00005 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00010 0.00006 0.00008 -0.00005 0.00001 0.00001 -0.00003 -0.00003 0.00002 -0.00002 0.00004 0.00003 0.00001 0.00001 -0.00004 0.00002 -0.00002 -0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00005 -0.00001 0.00013 -0.00012 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00005 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00005 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00029 0.00033 0.00032 -0.00028 -0.00027 -0.00026 -0.00018 -0.00010 -0.00014 0.00000 0.00003 0.00005 -0.00036 -0.00024 -0.00004 0.00014 0.00012 -0.00019 -0.00001 -0.00002 0.00035 0.00004 0.00048 0.00016 0.00005 0.00010 -0.00029 0.00004 0.00015 0.00010 -0.00018 -0.00031 -0.00028 -0.00020 -0.00033 -0.00030 -0.00019 -0.00033 -0.00029 0.00025 0.00036 0.00025 0.00036 0.00017 0.00028 0.00016 0.00017 0.00012 0.00018 0.00019 0.00014 0.00012 0.00013 0.00009 -0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00008 -0.00007 -0.00006 -0.00011 -0.00010 -0.00009 -0.00011 -0.00010 -0.00009 0.00003 0.00005 -0.00008 -0.00006 -0.00005 -0.00004 0.00005 0.00007 -0.00002 -0.00004 -0.00003 -0.00003 -0.00005 -0.00004 -0.00003 -0.00005 -0.00004 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00003 0.00004 -0.00002 -0.00003 -0.00003 -0.00004 3.33887 3.32941 2.68410 2.74957 2.68144 2.72077 2.57613 2.74433 2.54082 2.49585 2.50729 2.57584 2.91167 2.90618 2.87131 2.86580 2.06759 2.07055 2.05659 2.90161 2.06932 2.07222 2.05270 2.05893 2.64861 2.64245 2.89393 2.06947 2.06910 2.63175 2.62784 2.04235 2.06707 2.06962 2.06708 2.62391 2.04336 2.62324 2.04480 2.03600 2.03863 1.90879 1.85315 2.13361 1.91081 2.23268 1.79077 1.79146 1.85671 1.88620 1.91667 1.92027 1.94762 1.93385 1.77581 1.92080 1.87749 2.02196 1.91345 1.94280 1.78524 1.92389 1.88614 1.94866 1.98754 1.92624 1.99152 1.89270 1.87275 1.91552 1.91444 1.87287 1.94798 1.89048 1.89339 1.94319 1.88501 1.90281 2.15715 2.08314 2.04289 1.99306 1.90330 1.88562 1.91229 1.90816 1.85636 2.13525 2.01822 2.12971 2.13500 2.06938 2.07878 1.95073 1.93826 1.93383 1.88070 1.87587 1.88153 2.07054 2.10217 2.11047 2.06859 2.10464 2.10994 1.92671 2.14253 2.21381 2.07500 2.08860 2.11959 2.00487 2.12501 2.15328 0.06774 2.12934 -2.04244 0.32309 2.47623 -1.68758 -0.46136 -2.50033 1.62883 0.65251 -1.42199 2.75480 3.04592 0.01398 -1.63066 0.51460 2.57772 1.37977 -2.75815 -0.69503 -0.01702 3.14089 -3.04101 0.11690 -0.00684 3.12770 0.01187 3.13631 -0.00289 -3.13731 -0.98463 -3.09953 1.09515 1.03584 -1.07906 3.11562 -3.08531 1.08298 -1.00552 2.97665 -0.17043 0.92220 -2.22487 -1.22409 1.91202 -0.58403 1.47291 -2.61437 -2.66682 -0.60988 1.58602 1.40000 -2.82624 -0.63034 1.03049 -1.11014 -3.12804 3.03217 0.89154 -1.12636 -1.04943 3.09312 1.07522 1.04605 -1.09943 -3.11016 -3.10901 1.02870 -0.98203 -1.05546 3.08225 1.07152 0.00126 -3.13657 -3.13496 0.01039 3.13947 0.00509 -0.00725 3.14155 -1.13775 0.96313 3.05373 1.00284 3.10372 -1.08887 3.03090 -1.15141 0.93919 3.13868 -0.00477 -0.00644 3.13330 0.00026 -3.13807 3.13460 -0.00372 3.14104 -0.00107 0.00132 -3.14079 -3.13804 0.00408 0.00028 -3.14079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001480 0.000362 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.869897e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7669 1.7619 1.4204 1.455 1.419 1.4398 1.3632 1.4523 1.3445 1.3207 1.3268 1.3631 1.5408 1.5379 1.5194 1.5165 1.0941 1.0957 1.0883 1.5355 1.095 1.0966 1.0862 1.0895 1.4016 1.3983 1.5314 1.0951 1.0949 1.3927 1.3906 1.0808 1.0938 1.0952 1.0938 1.3885 1.0813 1.3881 1.0821 1.0774 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.3644 106.178 122.2467 109.4807 127.9247 102.6036 102.6422 106.3824 108.0772 109.8135 110.0185 111.5928 110.8009 101.746 110.0551 107.5742 115.8486 109.6334 111.3118 102.2853 110.2306 108.0673 111.6522 113.8767 110.3667 114.1059 108.4452 107.2989 109.7512 109.69 107.3076 111.6119 108.3142 108.4841 111.3295 108.0098 109.0244 123.5969 119.3549 117.0475 114.1936 109.0515 108.0382 109.5662 109.3287 106.3621 122.3412 115.6326 122.0259 122.3267 118.567 119.1051 111.7691 111.0532 110.7995 107.7575 107.4791 107.8046 118.6303 120.4469 120.9226 118.521 120.5877 120.8911 110.3937 122.7574 126.8412 118.8879 119.666 121.4461 114.8712 121.7537 123.3738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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179.5243 0.0151 -179.7982 179.6007 -0.2125 179.9673 -0.0627 0.0735 -179.9565 -179.7949 0.2354 0.0178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0475450763 PCM SMD-Coulomb. 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2.245687 1.527309 0.000000 5.928707 7.057648 2.440544 3.586241 5.113833 5.943536 5.886936 3.429445 1.514673 2.544021 0.000000 3.443103 6.735903 2.372126 2.397396 1.438582 2.424833 3.569310 1.529851 3.521783 3.559116 4.751354 0.000000 2.737539 4.521027 2.406757 2.424015 3.788800 4.609520 5.745992 1.529447 3.230039 3.034297 3.823880 2.505807 0.000000 7.085738 7.649231 3.014334 4.765741 5.638837 6.644468 6.153932 4.288155 2.563479 3.923818 1.525090 5.353273 4.675939 0.000000 1.731298 3.974743 3.711319 2.984073 4.542060 5.084517 6.620502 2.571432 4.367139 3.749322 4.962784 3.240353 1.394231 5.959509 0.000000 3.999640 3.976876 2.734503 3.579521 4.696606 5.713686 6.498002 2.528421 3.567871 3.814328 3.659608 3.443210 1.391798 4.175579 2.376402 0.000000 8.033538 9.113445 3.692527 5.398764 5.822406 6.739435 5.776856 5.059276 3.126584 4.559313 2.556162 5.903583 5.786781 1.521205 7.103000 5.468432 0.000000 2.653367 2.687842 4.823032 4.313356 5.857579 6.437077 7.955122 3.849828 5.448551 4.889991 5.757960 4.493461 2.431255 6.672214 1.387023 2.761294 7.964250 0.000000 4.496528 2.697317 4.109062 4.750893 5.977873 6.949366 7.850001 3.820974 4.824239 4.942411 4.668384 4.642201 2.431736 5.120501 2.767327 1.384393 6.528572 2.407525 0.000000 5.692133 9.005082 3.020344 3.644416 1.333579 2.182168 1.310125 3.235403 3.765695 4.316567 5.078415 2.493218 4.630840 5.304655 5.604113 5.281059 5.175451 6.886446 6.620647 0.000000 3.949284 1.727165 4.965654 5.029782 6.458168 7.245508 8.483182 4.322895 5.621691 5.379000 5.616807 5.059164 2.793912 6.297988 2.386769 2.381532 7.698453 1.383394 1.383056 7.310767 0.000000 5.774267 10.073697 4.444304 3.998397 2.056629 1.306116 1.346061 4.219203 4.830921 4.814036 6.310388 3.443017 5.653877 6.857828 6.276620 6.642634 6.657910 7.642306 7.947568 2.062560 8.372186 0.000000 5.761928 8.316079 2.044331 2.859244 3.655284 4.288428 3.926071 3.001333 1.094529 2.165754 2.156366 3.888365 4.171204 2.826017 5.301746 4.554950 2.810586 6.457933 5.852669 3.403445 6.675657 4.373719 0.000000 3.925131 6.320734 2.921809 2.079935 4.736490 5.137700 6.001708 2.744587 2.185217 1.096959 2.601401 4.201089 2.967663 4.095755 3.477270 3.606199 4.988549 4.396014 4.503068 5.305306 4.824189 5.847694 3.028689 0.000000 4.606624 7.964948 3.189608 2.044735 4.236276 4.329088 4.969596 3.156924 2.195983 1.088826 3.165948 4.263932 4.067025 4.522899 4.647424 4.902480 4.890105 5.801629 6.012079 4.628520 6.383427 4.745866 2.369479 1.773066 0.000000 5.507877 6.063416 2.720951 3.652748 5.477691 6.328104 6.576713 3.402290 2.138913 2.722983 1.094065 4.835864 3.342102 2.155675 4.358611 3.005803 3.487393 4.957227 3.809233 5.654302 4.708692 6.883622 3.053094 2.376131 3.524959 0.000000 6.477940 7.755532 3.354698 4.063314 5.811374 6.477302 6.385667 4.228683 2.114797 2.771582 1.095103 5.581747 4.669703 2.152414 5.670826 4.615892 2.793282 6.453200 5.539020 5.750797 6.379545 6.752532 2.464180 2.734196 3.055286 1.750308 0.000000 2.788843 6.587872 3.325972 2.737201 2.055070 2.537989 4.201215 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6.499708 2.535483 3.758579 3.842130 4.132168 3.522769 1.398332 4.677760 2.387922 0.000000 8.143139 9.748903 3.633608 5.310832 5.095025 5.864664 4.574064 4.986275 3.110028 4.562846 2.574904 5.547933 5.989676 1.531408 7.342615 5.837122 0.000000 2.681466 2.719533 4.854502 4.367689 5.915803 6.588358 8.030083 3.873795 5.717353 5.093011 6.398013 4.510712 2.444208 7.263572 1.392662 2.776755 8.349706 0.000000 4.544763 2.729871 4.099745 4.750521 6.029636 7.055710 7.857390 3.835793 5.062818 5.009203 5.257609 4.721263 2.443091 5.770682 2.780259 1.390587 7.041743 2.421977 0.000000 5.782202 9.029267 3.005492 3.775519 1.344530 2.211028 1.326794 3.271246 3.511121 4.316963 4.666042 2.513370 4.646116 4.660512 5.635801 5.275378 4.240196 6.909099 6.612140 0.000000 3.983864 1.761884 4.973145 5.052571 6.510133 7.377031 8.518331 4.338533 5.891780 5.519846 6.277159 5.104821 2.801410 6.970402 2.391768 2.388321 8.198293 1.388504 1.388146 7.309336 0.000000 5.983483 10.226292 4.413225 4.109613 2.094865 1.320736 1.363062 4.270131 4.455619 4.751217 5.788723 3.494083 5.735911 6.117172 6.416386 6.694557 5.539361 7.790087 8.022224 2.099988 8.483525 0.000000 5.730601 8.545870 2.067725 2.712725 3.121568 3.607289 3.328720 2.880904 1.094121 2.150080 2.168658 3.561508 4.208895 2.835214 5.342567 4.678277 2.799634 6.565577 6.029257 2.929251 6.835786 3.660313 0.000000 4.307967 6.489723 2.776728 2.089149 4.700264 5.119223 5.943255 2.720418 2.176610 1.095681 2.702418 4.190939 3.028918 4.163145 3.721762 3.515429 5.079374 4.642798 4.478763 5.246057 4.947394 5.814345 3.056891 0.000000 4.823301 8.100175 3.249641 2.056526 4.248434 4.256294 5.037399 3.203063 2.198093 1.088297 3.124781 4.276495 4.145676 4.507055 4.795487 4.919311 4.901120 5.950828 6.053459 4.721477 6.481000 4.721858 2.411008 1.793015 0.000000 6.185968 6.958161 2.695115 3.814814 5.389247 6.190702 6.175227 3.651059 2.133035 2.746289 1.095036 5.012415 3.923709 2.166359 5.087010 3.577635 3.508263 5.802021 4.518335 5.384626 5.541738 6.571747 3.056756 2.436425 3.454076 0.000000 6.993609 8.608873 3.362857 4.136993 5.484710 6.019800 5.711911 4.368951 2.119277 2.830215 1.096568 5.552892 5.116700 2.166719 6.249997 5.096715 2.830039 7.169108 6.175609 5.283112 7.117228 6.103903 2.477680 2.961137 3.009740 1.765229 0.000000 2.720708 6.745362 3.350452 2.718645 2.068899 2.584146 4.236063 2.184393 4.282541 4.079555 5.655945 1.086242 2.808616 6.272529 3.014191 3.994124 6.592427 4.265106 5.014078 3.328818 5.104070 3.816824 4.418538 4.635160 4.688844 5.828170 6.388806 0.000000 4.027457 6.604230 2.644094 3.346453 2.073501 3.284308 3.965146 2.144588 3.944731 4.334341 5.064135 1.089531 2.723714 5.286426 3.517148 3.356572 5.623696 4.591949 4.466222 2.719348 4.968550 4.139645 4.124303 4.847038 5.152837 5.255404 5.978702 1.771601 0.000000 7.141609 7.811941 2.666507 4.794026 4.946841 6.038581 5.296311 4.054111 2.828045 4.208930 2.157456 4.821163 4.581531 1.095111 5.974257 4.047606 2.160500 6.757014 5.106063 4.426808 6.370308 6.151550 3.217995 4.395645 4.965287 2.480738 3.064230 5.863298 4.654764 0.000000 8.270914 8.760058 3.944332 5.693292 6.292104 7.198065 6.371787 5.298745 3.478582 4.709284 2.144210 6.274814 5.808247 1.094920 7.136633 5.255335 2.157322 7.862303 6.178906 5.744853 7.426069 7.185560 3.823633 4.748033 5.231389 2.447893 2.481148 7.282231 6.272641 1.753193 0.000000 4.915638 4.865936 2.293132 3.798836 4.668010 5.824977 6.149341 2.697544 3.328311 3.818664 3.456876 3.677660 2.137457 3.745660 3.368093 1.080766 4.937305 3.857509 2.136316 4.929238 3.366675 6.547154 4.220298 3.596902 4.899568 2.971829 4.498810 4.392062 3.413437 3.026634 4.297059 0.000000 7.600191 9.680995 3.216339 4.806757 4.150194 4.896155 3.490586 4.457042 2.861295 4.307925 2.895775 4.776404 5.633476 2.187282 6.952985 5.678797 1.093845 8.061819 6.975321 3.200312 8.050431 4.508221 2.290898 5.008874 4.640540 3.883674 3.271410 5.809481 4.882233 2.505329 3.077883 4.867661 0.000000 8.593525 10.433827 4.283364 5.610942 5.631031 6.195132 4.924284 5.549619 3.414527 4.691176 2.809831 6.189649 6.618118 2.179369 7.914969 6.564672 1.095188 8.958006 7.772552 4.824896 8.874940 5.768842 2.979387 5.222469 4.798102 3.804440 2.623677 7.181235 6.415048 3.077107 2.546275 5.727990 1.768238 0.000000 9.021701 10.320391 4.446170 6.292732 5.796109 6.635629 5.111539 5.825753 4.129324 5.612130 3.515461 6.262842 6.755123 2.175173 8.138671 6.465256 1.093847 9.087859 7.602060 4.796714 8.831927 6.225341 3.834531 6.090134 5.990087 4.324997 3.800629 7.334262 6.184461 2.522036 2.464586 5.486772 1.764017 1.768770 0.000000 2.784492 2.862185 5.832671 5.068130 6.634557 7.167279 8.790159 4.742851 6.637273 5.867064 7.373450 5.252213 3.420431 8.302599 2.152879 3.858041 9.366892 1.081296 3.402955 7.721748 2.154113 8.425121 7.449840 5.410523 6.625595 6.777693 8.088704 4.817647 5.391553 7.824079 8.904224 4.938795 9.048853 9.941982 10.130100 0.000000 5.626618 2.879430 4.694031 5.647499 6.814561 7.918188 8.509242 4.688599 5.616375 5.738949 5.548942 5.571459 3.419890 5.865894 3.862312 2.153122 7.212573 3.403514 1.082060 7.246117 2.154098 8.803928 6.597408 5.160813 6.790014 4.736814 6.474133 5.962361 5.200928 5.144253 6.111122 2.466934 7.272985 7.978618 7.656210 4.298958 0.000000 6.209093 8.795169 2.838733 4.222675 2.129833 3.236673 2.153005 3.428668 3.543618 4.612155 4.435359 2.832733 4.626065 4.131718 5.761677 4.974138 3.762461 6.926541 6.274941 1.077405 7.125871 3.156582 3.119455 5.418528 5.172400 5.110870 5.179423 3.795314 2.666800 3.724453 5.175018 4.462144 2.793566 4.539971 4.155200 7.821274 6.775703 0.000000 6.646508 11.151753 5.387193 4.848692 3.135316 2.099477 2.153961 5.209167 5.257183 5.425502 6.560101 4.483080 6.670727 6.936161 7.261778 7.686049 6.247698 8.644834 9.007480 3.141474 9.412922 1.078797 4.392947 6.504242 5.202047 7.382866 6.736483 4.673897 5.177563 7.073279 7.974577 7.563795 5.244467 6.328599 6.931633 9.216156 9.813932 4.169533 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3737050 0.1530124 0.1226549 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 614 615 616 616 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2151.1758366007 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0472648755 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2150.6904722458 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0472373586 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2153.0771536482 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0476179433 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2152.9572055031 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475460616 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2153.1048367859 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475170881 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2153.8053310963 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475802630 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2154.7893484177 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0476905856 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2153.7876552695 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475678991 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2157.1246588736 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481465557 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2152.7077040073 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0474618841 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2151.4483770242 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0474565734 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2151.7707421851 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475380723 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2151.6976028126 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0474433514 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2151.0583143186 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0473229818 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.8220257307 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0484334900 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2152.2310214361 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0476416534 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2151.7213781161 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0473762143 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2153.3411839028 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0474848772 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.6453229107 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0480069099 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2153.1753290834 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0477438915 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2153.4482465358 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0477514332 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2153.6015601773 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0477399776 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2153.7143845218 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0477506003 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2153.7139111739 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0477522288 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.93D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.78D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 615 615 615 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.72873398269 -1816.94642568032 -0.217691697629 -1817.23355396917 -0.287128288857 -1817.24831203092 -0.014758061744 -1817.25884957911 -0.010537548193 -1817.25922291933 -0.000373340219 -1817.25926303485 -0.000040115518 -1817.25926585317 -0.000002818323 -1817.25926611094 -0.000000257766 -1817.25926613803 -0.000000027092 -1817.25926614088 -0.000000002846 -1817.25926614115 -0.000000000278 -1817.25926614107 0.000000000082 -1817.25926614119 -0.000000000116 -1817.25926614112 0.000000000071 -1817.25926614 15 1.812081362990e+03 -8.621650475009e+03 2.819664599004e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.11037468e+00 2.09820025e+00 -1.96059981e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012900633 0.005993621 -0.007768861 0.000845334 -0.015583335 -0.000642186 -0.006233878 0.001188448 0.014471990 0.010328104 0.008161185 -0.009545339 -0.003637865 -0.011118280 0.006188949 0.015246135 -0.000775761 -0.011861492 -0.005577133 0.013881978 0.003774417 0.007240281 -0.009342908 0.008870238 -0.008078429 0.005253921 -0.007795294 -0.009672442 0.001122215 -0.010799679 -0.001725712 -0.003301863 -0.002525208 0.005235848 -0.005897004 0.004064725 -0.000486259 -0.000929635 0.000606331 -0.001106284 -0.002144111 0.001667981 -0.004484514 -0.003613922 0.002980317 -0.004391980 0.001233049 0.003356345 -0.001839278 0.003291116 0.002034731 0.003432159 -0.002818946 -0.002590024 -0.003876611 -0.001342693 0.002794131 -0.010831456 -0.007449116 0.010397571 -0.000069975 0.007897313 0.000221577 0.005511224 0.016827638 -0.006862855 0.001294323 -0.000450819 0.000859756 0.001122476 -0.001151655 0.001702849 0.000974222 0.000829282 0.000385056 0.001739566 -0.000442603 0.000717721 -0.000701870 0.001240308 -0.001167104 -0.000560438 -0.000007286 -0.001629054 -0.002384994 -0.000108377 -0.000271295 0.002050985 -0.000434759 0.000918017 -0.001723738 -0.001289730 -0.000583544 -0.000252722 0.002073727 -0.000670499 0.002428484 0.001021294 0.000350331 -0.001244320 0.000841513 -0.002654540 -0.001657300 -0.000324313 0.001910642 0.000386756 -0.000271474 -0.000284909 -0.000466257 -0.001082706 0.000309683 -0.000060441 -0.001422403 -0.000608802 0.000327367 0.000447092 -0.000322673 0.016827638 0.005403412 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26493546851 -1817.26493855913 -0.000003090624 -1817.26493857937 -0.000000020240 -1817.26493858511 -0.000000005735 -1817.26493858653 -0.000000001423 -1817.26493858667 -0.000000000138 -1817.26493858693 -0.000000000262 -1817.26493858670 0.000000000234 -1817.26493859 8 1.811342325363e+03 -8.583289570399e+03 2.801009671081e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT232938.300S Wed Sep 8 18:08:43 2021 6.62461783e-01 2.09245193e+00 -9.15850126e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2649386 5.024E-9 9.373E-6 7.3909931,-14.54685,7.155857,-0.8708777,5.0412563,-6.6382282 C01 [X(C15H17Cl2N3O2)] -1.750655 -1.3181086 0.1529553 -0.000010104 0.000000708 0.000001962 -0.000002715 0.000015951 0.000001860 0.000000385 0.000009566 0.000008305 -0.000019954 -0.000001643 -0.000014677 0.000010986 -0.000010619 -0.000026823 0.000006908 -0.000009537 0.000002201 -0.000020355 -0.000004521 -0.000025157 0.000002354 0.000008528 0.000009615 -0.000005243 -0.000000209 0.000007192 0.000021342 0.000001335 0.000000354 0.000003752 0.000003400 -0.000002068 -0.000006768 0.000000781 -0.000020005 -0.000004624 -0.000018347 0.000006035 -0.000005005 0.000004187 0.000007228 0.000022140 0.000008406 -0.000015737 -0.000000346 0.000006065 0.000002354 0.000000143 -0.000001353 0.000004812 -0.000011573 0.000009517 0.000005384 -0.000003082 0.000006010 0.000000616 0.000004989 0.000002678 0.000035983 0.000003543 -0.000041685 0.000000241 0.000012618 0.000021329 -0.000002500 0.000001061 -0.000001383 -0.000001239 -0.000004712 -0.000002171 0.000001778 -0.000005303 -0.000001094 -0.000001966 0.000001489 -0.000001842 0.000004309 -0.000004643 -0.000002134 0.000002329 0.000003817 -0.000001784 0.000000927 -0.000003707 -0.000004032 -0.000002883 0.000003216 -0.000000293 0.000004371 0.000000711 0.000000114 0.000005247 0.000000381 0.000000733 0.000000048 0.000004352 0.000001417 0.000001665 -0.000000283 0.000003499 0.000002217 0.000002012 0.000003449 0.000004147 -0.000001187 -0.000003555 -0.000003398 -0.000000856 -0.000000662 0.000003674 0.000003935 -0.000000740 -0.000001388 0.000000326 -0.000000073 -0.000007013 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-325 PAULAPLA Optimization propiconazole_RR CONF187 water EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF187 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF187/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7669 1.7619 1.4204 1.455 1.419 1.4398 1.3632 1.4523 1.3445 1.3207 1.3268 1.3631 1.5408 1.5379 1.5194 1.5165 1.0941 1.0957 1.0883 1.5355 1.095 1.0966 1.0862 1.0895 1.4016 1.3983 1.5314 1.0951 1.0949 1.3927 1.3906 1.0808 1.0938 1.0952 1.0938 1.3885 1.0813 1.3881 1.0821 1.0774 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.3644 106.178 122.2467 109.4807 127.9247 102.6036 102.6422 106.3824 108.0772 109.8135 110.0185 111.5928 110.8009 101.746 110.0551 107.5742 115.8486 109.6334 111.3118 102.2853 110.2306 108.0673 111.6522 113.8767 110.3667 114.1059 108.4452 107.2989 109.7512 109.69 107.3076 111.6119 108.3142 108.4841 111.3295 108.0098 109.0244 123.5969 119.3549 117.0475 114.1936 109.0515 108.0382 109.5662 109.3287 106.3621 122.3412 115.6326 122.0259 122.3267 118.567 119.1051 111.7691 111.0532 110.7995 107.7575 107.4791 107.8046 118.6303 120.4469 120.9226 118.521 120.5877 120.8911 110.3937 122.7574 126.8412 118.8879 119.666 121.4461 114.8712 121.7537 123.3738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 3.8648 121.9832 -117.0415 18.5279 141.8929 -96.6763 -26.4238 -143.2531 93.3331 37.386 -81.4759 157.8357 174.5391 0.8148 -93.4276 29.4767 147.6855 79.0656 -158.0301 -39.8213 -0.9951 179.958 -174.2644 6.6887 -0.395 179.1988 0.6968 179.6953 -0.1739 -179.7603 -56.4051 -177.5721 62.7636 59.3607 -61.8064 178.5293 -176.7641 62.0688 -57.5954 170.5354 -9.7854 52.8241 -127.4966 -70.1446 109.5346 -33.472 84.3819 -149.7997 -152.8081 -34.9541 90.8642 80.2069 -161.9391 -36.1208 59.0451 -63.6052 -179.2218 173.7324 51.0822 -64.5345 -60.1275 177.2222 61.6056 59.9386 -62.9885 -178.1959 -178.1266 58.9463 -56.2612 -60.4669 176.606 61.3986 0.0706 -179.7152 -179.6155 0.5987 179.8815 0.2938 -0.4185 179.9938 -65.1869 55.1855 174.9675 57.4602 177.8326 -62.3854 173.6594 -65.9681 53.8139 179.8308 -0.2749 -0.37 179.5243 0.0151 -179.7982 179.6007 -0.2125 179.9673 -0.0627 0.0735 -179.9565 -179.7949 0.2354 0.0178 -179.9519 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00222 0.00277 0.00328 0.00382 0.00481 0.00522 0.00743 0.00769 0.00964 0.01322 0.01695 0.01774 0.02063 0.02373 0.02444 0.02529 0.02750 0.03008 0.03350 0.03539 0.03655 0.03689 0.03802 0.03861 0.04045 0.04225 0.04389 0.04494 0.04591 0.04750 0.05289 0.05367 0.05899 0.06151 0.07002 0.07246 0.07280 0.07462 0.08387 0.08974 0.09054 0.10172 0.10292 0.10465 0.11082 0.11139 0.11554 0.11631 0.11826 0.11956 0.11966 0.12217 0.13394 0.14123 0.15004 0.15378 0.15776 0.16016 0.18211 0.18347 0.19282 0.19956 0.20652 0.20983 0.21220 0.22561 0.22702 0.23030 0.23762 0.24089 0.25110 0.25287 0.25461 0.26182 0.27762 0.28547 0.29219 0.30211 0.30475 0.31286 0.32368 0.32522 0.32701 0.32920 0.33024 0.33091 0.33298 0.33629 0.34075 0.34522 0.34624 0.34881 0.35209 0.35337 0.36164 0.36185 0.36394 0.36583 0.37139 0.37633 0.38442 0.39456 0.40652 0.41949 0.42781 0.45353 0.46399 0.48848 0.50277 0.52322 0.54871 Angle between quadratic step and forces= 68.45 degrees. 1 2 0.00037412 0.00000008 0.00000005 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 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33889 3.32948 2.68411 2.74956 2.68143 2.72081 2.57612 2.74436 2.54079 2.49583 2.50728 2.57581 2.91171 2.90612 2.87126 2.86583 2.06759 2.07054 2.05658 2.90158 2.06932 2.07221 2.05270 2.05892 2.64860 2.64246 2.89394 2.06946 2.06910 2.63175 2.62783 2.04235 2.06707 2.06961 2.06707 2.62389 2.04335 2.62322 2.04480 2.03600 2.03863 1.90877 1.85316 2.13361 1.91080 2.23271 1.79077 1.79145 1.85672 1.88630 1.91661 1.92019 1.94766 1.93384 1.77580 1.92082 1.87752 2.02194 1.91346 1.94276 1.78522 1.92389 1.88613 1.94870 1.98752 1.92626 1.99152 1.89273 1.87272 1.91552 1.91445 1.87287 1.94800 1.89044 1.89341 1.94307 1.88513 1.90283 2.15717 2.08314 2.04286 1.99305 1.90331 1.88562 1.91229 1.90815 1.85637 2.13526 2.01817 2.12975 2.13500 2.06938 2.07878 1.95074 1.93824 1.93382 1.88072 1.87586 1.88155 2.07049 2.10220 2.11050 2.06858 2.10465 2.10995 1.92673 2.14252 2.21380 2.07499 2.08857 2.11963 2.00488 2.12500 2.15328 0.06745 2.12901 -2.04276 0.32337 2.47650 -1.68732 -0.46118 -2.50024 1.62897 0.65251 -1.42202 2.75475 3.04628 0.01422 -1.63062 0.51447 2.57760 1.37995 -2.75815 -0.69501 -0.01737 3.14086 -3.04149 0.11674 -0.00689 3.12761 0.01216 3.13628 -0.00304 -3.13741 -0.98445 -3.09922 1.09543 1.03604 -1.07873 3.11592 -3.08512 1.08331 -1.00523 2.97640 -0.17079 0.92196 -2.22524 -1.22425 1.91174 -0.58420 1.47274 -2.61450 -2.66700 -0.61006 1.58588 1.39987 -2.82637 -0.63043 1.03053 -1.11012 -3.12801 3.03220 0.89155 -1.12634 -1.04942 3.09311 1.07522 1.04613 -1.09936 -3.11011 -3.10890 1.02881 -0.98194 -1.05535 3.08236 1.07161 0.00123 -3.13662 -3.13488 0.01045 3.13952 0.00513 -0.00730 3.14148 -1.13773 0.96317 3.05376 1.00287 3.10376 -1.08883 3.03093 -1.15136 0.93923 3.13864 -0.00480 -0.00646 3.13329 0.00026 -3.13807 3.13462 -0.00371 3.14102 -0.00109 0.00128 -3.14083 -3.13801 0.00411 0.00031 -3.14075 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 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 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00011 0.00000 0.00000 0.00002 -0.00007 -0.00001 -0.00001 0.00005 0.00002 0.00000 0.00003 -0.00004 0.00005 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00005 0.00002 0.00002 -0.00002 -0.00011 0.00007 0.00010 -0.00006 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00002 0.00004 -0.00003 -0.00002 -0.00001 -0.00000 -0.00004 0.00005 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00014 -0.00014 -0.00002 -0.00006 0.00002 0.00003 0.00001 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00007 -0.00006 -0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00006 -0.00002 -0.00005 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00004 -0.00006 -0.00003 0.00002 0.00001 0.00026 0.00031 0.00031 -0.00023 -0.00023 -0.00021 -0.00020 -0.00011 -0.00015 0.00005 0.00007 0.00005 -0.00038 -0.00009 0.00001 0.00019 0.00019 -0.00034 -0.00015 -0.00016 0.00019 0.00000 0.00050 0.00032 -0.00004 0.00005 -0.00020 -0.00001 0.00015 0.00006 -0.00025 -0.00037 -0.00034 -0.00028 -0.00040 -0.00037 -0.00028 -0.00040 -0.00037 0.00025 0.00035 0.00026 0.00036 0.00017 0.00027 0.00010 0.00011 0.00006 0.00010 0.00011 0.00006 0.00008 0.00009 0.00004 0.00009 0.00014 0.00013 0.00011 0.00015 0.00014 0.00010 0.00015 0.00014 -0.00006 -0.00004 -0.00003 -0.00012 -0.00010 -0.00009 -0.00012 -0.00010 -0.00009 -0.00001 0.00001 -0.00011 -0.00009 -0.00004 -0.00001 0.00006 0.00008 -0.00002 -0.00003 -0.00002 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00004 0.00007 0.00004 0.00005 0.00002 0.00001 -0.00000 -0.00001 -0.00003 0.00002 0.00003 0.00005 0.00006 -0.00005 -0.00006 -0.00004 -0.00004 -0.00006 -0.00011 0.00000 0.00000 0.00002 -0.00007 -0.00001 -0.00001 0.00005 0.00002 0.00000 0.00003 -0.00004 0.00005 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00005 0.00002 0.00002 -0.00002 -0.00011 0.00007 0.00010 -0.00006 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00002 0.00004 -0.00003 -0.00002 -0.00001 -0.00000 -0.00004 0.00005 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00014 -0.00014 -0.00002 -0.00006 0.00002 0.00003 0.00001 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00007 -0.00006 -0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00006 -0.00002 -0.00005 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00004 -0.00006 -0.00003 0.00002 0.00001 0.00026 0.00031 0.00031 -0.00023 -0.00023 -0.00021 -0.00020 -0.00011 -0.00015 0.00005 0.00007 0.00005 -0.00038 -0.00009 0.00001 0.00019 0.00019 -0.00034 -0.00015 -0.00016 0.00019 0.00000 0.00050 0.00032 -0.00004 0.00005 -0.00020 -0.00001 0.00015 0.00006 -0.00025 -0.00037 -0.00034 -0.00028 -0.00040 -0.00037 -0.00028 -0.00040 -0.00037 0.00025 0.00035 0.00026 0.00036 0.00017 0.00027 0.00010 0.00011 0.00006 0.00010 0.00011 0.00006 0.00008 0.00009 0.00004 0.00009 0.00014 0.00013 0.00011 0.00015 0.00014 0.00010 0.00015 0.00014 -0.00006 -0.00004 -0.00003 -0.00012 -0.00010 -0.00009 -0.00012 -0.00010 -0.00009 -0.00001 0.00001 -0.00011 -0.00009 -0.00004 -0.00001 0.00006 0.00008 -0.00002 -0.00003 -0.00002 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00004 0.00007 0.00004 0.00005 0.00002 0.00001 -0.00000 -0.00001 -0.00003 0.00002 0.00003 0.00005 0.00006 -0.00005 -0.00006 -0.00004 -0.00004 3.33884 3.32937 2.68412 2.74957 2.68146 2.72074 2.57611 2.74435 2.54084 2.49585 2.50728 2.57584 2.91167 2.90617 2.87130 2.86583 2.06758 2.07054 2.05659 2.90161 2.06932 2.07221 2.05269 2.05893 2.64863 2.64244 2.89394 2.06947 2.06910 2.63175 2.62784 2.04235 2.06707 2.06961 2.06707 2.62393 2.04336 2.62324 2.04480 2.03600 2.03863 1.90877 1.85314 2.13362 1.91080 2.23266 1.79079 1.79147 1.85671 1.88619 1.91668 1.92028 1.94760 1.93386 1.77582 1.92081 1.87751 2.02194 1.91344 1.94278 1.78523 1.92390 1.88617 1.94867 1.98750 1.92625 1.99152 1.89268 1.87277 1.91551 1.91445 1.87287 1.94797 1.89047 1.89341 1.94321 1.88498 1.90281 2.15712 2.08316 2.04290 1.99306 1.90329 1.88562 1.91229 1.90817 1.85637 2.13524 2.01824 2.12970 2.13500 2.06938 2.07879 1.95072 1.93826 1.93383 1.88071 1.87586 1.88154 2.07055 2.10218 2.11045 2.06860 2.10465 2.10993 1.92671 2.14251 2.21383 2.07500 2.08860 2.11958 2.00485 2.12502 2.15329 0.06772 2.12932 -2.04245 0.32314 2.47627 -1.68753 -0.46138 -2.50034 1.62881 0.65256 -1.42195 2.75481 3.04590 0.01413 -1.63061 0.51466 2.57779 1.37961 -2.75830 -0.69517 -0.01717 3.14086 -3.04098 0.11705 -0.00694 3.12766 0.01196 3.13627 -0.00288 -3.13735 -0.98470 -3.09959 1.09509 1.03576 -1.07913 3.11555 -3.08539 1.08290 -1.00560 2.97665 -0.17044 0.92221 -2.22487 -1.22409 1.91201 -0.58410 1.47286 -2.61444 -2.66690 -0.60995 1.58594 1.39996 -2.82628 -0.63039 1.03063 -1.10998 -3.12788 3.03231 0.89170 -1.12620 -1.04932 3.09326 1.07536 1.04607 -1.09940 -3.11013 -3.10902 1.02870 -0.98203 -1.05547 3.08225 1.07152 0.00122 -3.13661 -3.13499 0.01036 3.13948 0.00511 -0.00725 3.14157 -1.13775 0.96314 3.05374 1.00282 3.10371 -1.08888 3.03089 -1.15141 0.93919 3.13871 -0.00476 -0.00641 3.13331 0.00028 -3.13807 3.13461 -0.00374 3.14104 -0.00107 0.00134 -3.14078 -3.13807 0.00405 0.00027 -3.14079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001663 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.531964e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7669 1.7619 1.4204 1.455 1.419 1.4398 1.3632 1.4523 1.3445 1.3207 1.3268 1.3631 1.5408 1.5379 1.5194 1.5165 1.0941 1.0957 1.0883 1.5355 1.095 1.0966 1.0862 1.0895 1.4016 1.3983 1.5314 1.0951 1.0949 1.3927 1.3906 1.0808 1.0938 1.0952 1.0938 1.3885 1.0813 1.3881 1.0821 1.0774 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.3644 106.178 122.2467 109.4807 127.9247 102.6036 102.6422 106.3824 108.0772 109.8135 110.0185 111.5928 110.8009 101.746 110.0551 107.5742 115.8486 109.6334 111.3118 102.2853 110.2306 108.0673 111.6522 113.8767 110.3667 114.1059 108.4452 107.2989 109.7512 109.69 107.3076 111.6119 108.3142 108.4841 111.3295 108.0098 109.0244 123.5969 119.3549 117.0475 114.1936 109.0515 108.0382 109.5662 109.3287 106.3621 122.3412 115.6326 122.0259 122.3267 118.567 119.1051 111.7691 111.0532 110.7995 107.7575 107.4791 107.8046 118.6303 120.4469 120.9226 118.521 120.5877 120.8911 110.3937 122.7574 126.8412 118.8879 119.666 121.4461 114.8712 121.7537 123.3738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 3.8648 121.9832 -117.0415 18.5279 141.8929 -96.6763 -26.4238 -143.2531 93.3331 37.386 -81.4759 157.8357 174.5391 0.8148 -93.4276 29.4767 147.6855 79.0656 -158.0301 -39.8213 -0.9951 179.958 -174.2644 6.6887 -0.395 179.1988 0.6968 179.6953 -0.1739 -179.7603 -56.4051 -177.5721 62.7636 59.3607 -61.8064 178.5293 -176.7641 62.0688 -57.5954 170.5354 -9.7854 52.8241 -127.4966 -70.1446 109.5346 -33.472 84.3819 -149.7997 -152.8081 -34.9541 90.8642 80.2069 -161.9391 -36.1208 59.0451 -63.6052 -179.2218 173.7324 51.0822 -64.5345 -60.1275 177.2222 61.6056 59.9386 -62.9885 -178.1959 -178.1266 58.9463 -56.2612 -60.4669 176.606 61.3986 0.0706 -179.7152 -179.6155 0.5987 179.8815 0.2938 -0.4185 179.9938 -65.1869 55.1855 174.9675 57.4602 177.8326 -62.3854 173.6594 -65.9681 53.8139 179.8308 -0.2749 -0.37 179.5243 0.0151 -179.7982 179.6007 -0.2125 179.9673 -0.0627 0.0735 -179.9565 -179.7949 0.2354 0.0178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 624 A 602 A 602 962 624 89 89 2153.7139111739 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0477522288 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.381918 0.000000 4.599269 6.683389 0.000000 3.085041 6.769899 2.273276 0.000000 4.516379 8.238855 2.821550 2.885598 0.000000 4.687451 9.099474 3.855418 3.180957 1.363225 0.000000 6.613813 10.257025 4.063786 4.479028 2.193495 2.261985 0.000000 3.204752 6.100375 1.420372 1.418954 2.476181 3.335502 4.319844 0.000000 5.219998 7.567528 1.455005 2.304899 3.460129 4.119165 4.187203 2.346272 0.000000 4.290061 7.171911 2.307755 1.439791 3.809367 4.139530 4.908563 2.285799 1.519406 0.000000 6.398642 7.800746 2.435217 3.666400 4.848102 5.587697 5.315591 3.579420 1.516534 2.572496 0.000000 3.414973 6.815823 2.397864 2.425780 1.452252 2.465779 3.602931 1.540813 3.439272 3.567519 4.762467 0.000000 2.781327 4.563266 2.421411 2.446325 3.826156 4.695883 5.786681 1.537851 3.414612 3.143237 4.259082 2.534175 0.000000 7.438955 8.438782 2.974081 4.793159 5.203514 6.116287 5.317878 4.363870 2.561168 3.939330 1.535452 5.250160 5.050847 0.000000 1.766865 4.011962 3.746656 3.046767 4.592978 5.219102 6.702300 2.591291 4.592044 3.950545 5.494538 3.237020 1.401578 6.408528 0.000000 4.048913 4.016021 2.716076 3.566759 4.738953 5.792114 6.499708 2.535483 3.758579 3.842130 4.132168 3.522769 1.398332 4.677760 2.387922 0.000000 8.143139 9.748903 3.633608 5.310832 5.095025 5.864664 4.574064 4.986275 3.110028 4.562846 2.574904 5.547933 5.989676 1.531408 7.342615 5.837122 0.000000 2.681466 2.719533 4.854502 4.367689 5.915803 6.588358 8.030083 3.873795 5.717353 5.093011 6.398013 4.510712 2.444208 7.263572 1.392662 2.776755 8.349706 0.000000 4.544763 2.729871 4.099745 4.750521 6.029636 7.055710 7.857390 3.835793 5.062818 5.009203 5.257609 4.721263 2.443091 5.770682 2.780259 1.390587 7.041743 2.421977 0.000000 5.782202 9.029267 3.005492 3.775519 1.344530 2.211028 1.326794 3.271246 3.511121 4.316963 4.666042 2.513370 4.646116 4.660512 5.635801 5.275378 4.240196 6.909099 6.612140 0.000000 3.983864 1.761884 4.973145 5.052571 6.510133 7.377031 8.518331 4.338533 5.891780 5.519846 6.277159 5.104821 2.801410 6.970402 2.391768 2.388321 8.198293 1.388504 1.388146 7.309336 0.000000 5.983483 10.226292 4.413225 4.109613 2.094865 1.320736 1.363062 4.270131 4.455619 4.751217 5.788723 3.494083 5.735911 6.117172 6.416386 6.694557 5.539361 7.790087 8.022224 2.099988 8.483525 0.000000 5.730601 8.545870 2.067725 2.712725 3.121568 3.607289 3.328720 2.880904 1.094121 2.150080 2.168658 3.561508 4.208895 2.835214 5.342567 4.678277 2.799634 6.565577 6.029257 2.929251 6.835786 3.660313 0.000000 4.307967 6.489723 2.776728 2.089149 4.700264 5.119223 5.943255 2.720418 2.176610 1.095681 2.702418 4.190939 3.028918 4.163145 3.721762 3.515429 5.079374 4.642798 4.478763 5.246057 4.947394 5.814345 3.056891 0.000000 4.823301 8.100175 3.249641 2.056526 4.248434 4.256294 5.037399 3.203063 2.198093 1.088297 3.124781 4.276495 4.145676 4.507055 4.795487 4.919311 4.901120 5.950828 6.053459 4.721477 6.481000 4.721858 2.411008 1.793015 0.000000 6.185968 6.958161 2.695115 3.814814 5.389247 6.190702 6.175227 3.651059 2.133035 2.746289 1.095036 5.012415 3.923709 2.166359 5.087010 3.577635 3.508263 5.802021 4.518335 5.384626 5.541738 6.571747 3.056756 2.436425 3.454076 0.000000 6.993609 8.608873 3.362857 4.136993 5.484710 6.019800 5.711911 4.368951 2.119277 2.830215 1.096568 5.552892 5.116700 2.166719 6.249997 5.096715 2.830039 7.169108 6.175609 5.283112 7.117228 6.103903 2.477680 2.961137 3.009740 1.765229 0.000000 2.720708 6.745362 3.350452 2.718645 2.068899 2.584146 4.236063 2.184393 4.282541 4.079555 5.655945 1.086242 2.808616 6.272529 3.014191 3.994124 6.592427 4.265106 5.014078 3.328818 5.104070 3.816824 4.418538 4.635160 4.688844 5.828170 6.388806 0.000000 4.027457 6.604230 2.644094 3.346453 2.073501 3.284308 3.965146 2.144588 3.944731 4.334341 5.064135 1.089531 2.723714 5.286426 3.517148 3.356572 5.623696 4.591949 4.466222 2.719348 4.968550 4.139645 4.124303 4.847038 5.152837 5.255404 5.978702 1.771601 0.000000 7.141609 7.811941 2.666507 4.794026 4.946841 6.038581 5.296311 4.054111 2.828045 4.208930 2.157456 4.821163 4.581531 1.095111 5.974257 4.047606 2.160500 6.757014 5.106063 4.426808 6.370308 6.151550 3.217995 4.395645 4.965287 2.480738 3.064230 5.863298 4.654764 0.000000 8.270914 8.760058 3.944332 5.693292 6.292104 7.198065 6.371787 5.298745 3.478582 4.709284 2.144210 6.274814 5.808247 1.094920 7.136633 5.255335 2.157322 7.862303 6.178906 5.744853 7.426069 7.185560 3.823633 4.748033 5.231389 2.447893 2.481148 7.282231 6.272641 1.753193 0.000000 4.915638 4.865936 2.293132 3.798836 4.668010 5.824977 6.149341 2.697544 3.328311 3.818664 3.456876 3.677660 2.137457 3.745660 3.368093 1.080766 4.937305 3.857509 2.136316 4.929238 3.366675 6.547154 4.220298 3.596902 4.899568 2.971829 4.498810 4.392062 3.413437 3.026634 4.297059 0.000000 7.600191 9.680995 3.216339 4.806757 4.150194 4.896155 3.490586 4.457042 2.861295 4.307925 2.895775 4.776404 5.633476 2.187282 6.952985 5.678797 1.093845 8.061819 6.975321 3.200312 8.050431 4.508221 2.290898 5.008874 4.640540 3.883674 3.271410 5.809481 4.882233 2.505329 3.077883 4.867661 0.000000 8.593525 10.433827 4.283364 5.610942 5.631031 6.195132 4.924284 5.549619 3.414527 4.691176 2.809831 6.189649 6.618118 2.179369 7.914969 6.564672 1.095188 8.958006 7.772552 4.824896 8.874940 5.768842 2.979387 5.222469 4.798102 3.804440 2.623677 7.181235 6.415048 3.077107 2.546275 5.727990 1.768238 0.000000 9.021701 10.320391 4.446170 6.292732 5.796109 6.635629 5.111539 5.825753 4.129324 5.612130 3.515461 6.262842 6.755123 2.175173 8.138671 6.465256 1.093847 9.087859 7.602060 4.796714 8.831927 6.225341 3.834531 6.090134 5.990087 4.324997 3.800629 7.334262 6.184461 2.522036 2.464586 5.486772 1.764017 1.768770 0.000000 2.784492 2.862185 5.832671 5.068130 6.634557 7.167279 8.790159 4.742851 6.637273 5.867064 7.373450 5.252213 3.420431 8.302599 2.152879 3.858041 9.366892 1.081296 3.402955 7.721748 2.154113 8.425121 7.449840 5.410523 6.625595 6.777693 8.088704 4.817647 5.391553 7.824079 8.904224 4.938795 9.048853 9.941982 10.130100 0.000000 5.626618 2.879430 4.694031 5.647499 6.814561 7.918188 8.509242 4.688599 5.616375 5.738949 5.548942 5.571459 3.419890 5.865894 3.862312 2.153122 7.212573 3.403514 1.082060 7.246117 2.154098 8.803928 6.597408 5.160813 6.790014 4.736814 6.474133 5.962361 5.200928 5.144253 6.111122 2.466934 7.272985 7.978618 7.656210 4.298958 0.000000 6.209093 8.795169 2.838733 4.222675 2.129833 3.236673 2.153005 3.428668 3.543618 4.612155 4.435359 2.832733 4.626065 4.131718 5.761677 4.974138 3.762461 6.926541 6.274941 1.077405 7.125871 3.156582 3.119455 5.418528 5.172400 5.110870 5.179423 3.795314 2.666800 3.724453 5.175018 4.462144 2.793566 4.539971 4.155200 7.821274 6.775703 0.000000 6.646508 11.151753 5.387193 4.848692 3.135316 2.099477 2.153961 5.209167 5.257183 5.425502 6.560101 4.483080 6.670727 6.936161 7.261778 7.686049 6.247698 8.644834 9.007480 3.141474 9.412922 1.078797 4.392947 6.504242 5.202047 7.382866 6.736483 4.673897 5.177563 7.073279 7.974577 7.563795 5.244467 6.328599 6.931633 9.216156 9.813932 4.169533 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3737050 0.1530124 0.1226549 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.93D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.78D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 615 615 615 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26493858674 -1817.26493859 1 1.811342327606e+03 -8.583289568479e+03 2.801009666917e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12057 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.51D+02 6.80D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 4.56D+01 9.78D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.38D-01 4.55D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.11D-03 3.20D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.69D-06 2.69D-04. 103 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.51D-08 1.18D-05. 45 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.40D-11 3.32D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.79D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 736 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.789 12.238 317.799 -9.412 -40.198 249.038 384.244 9.506 340.324 -9.543 -50.264 263.541 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT105022.500S Wed Sep 8 19:21:54 2021 6.62460552e-01 2.09245174e+00 -9.15847838e-02 3.75789214e+02 1.22377170e+01 3.17799449e+02 -9.41171216e+00 -4.01982491e+01 2.49038276e+02 -2.2322 -1.2781 -0.0015 0.0006 0.0011 7.7316 25.6858 34.6768 37.9528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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-0.000000666 0.000003675 0.000003940 -0.000000746 -0.000001391 0.000000332 -0.000000075 -0.000007017 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF18 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RR CONF187 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2153.7139111739 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0477522288 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381918 0.000000 4.599269 6.683389 0.000000 3.085041 6.769899 2.273276 0.000000 4.516379 8.238855 2.821550 2.885598 0.000000 4.687451 9.099474 3.855418 3.180957 1.363225 0.000000 6.613813 10.257025 4.063786 4.479028 2.193495 2.261985 0.000000 3.204752 6.100375 1.420372 1.418954 2.476181 3.335502 4.319844 0.000000 5.219998 7.567528 1.455005 2.304899 3.460129 4.119165 4.187203 2.346272 0.000000 4.290061 7.171911 2.307755 1.439791 3.809367 4.139530 4.908563 2.285799 1.519406 0.000000 6.398642 7.800746 2.435217 3.666400 4.848102 5.587697 5.315591 3.579420 1.516534 2.572496 0.000000 3.414973 6.815823 2.397864 2.425780 1.452252 2.465779 3.602931 1.540813 3.439272 3.567519 4.762467 0.000000 2.781327 4.563266 2.421411 2.446325 3.826156 4.695883 5.786681 1.537851 3.414612 3.143237 4.259082 2.534175 0.000000 7.438955 8.438782 2.974081 4.793159 5.203514 6.116287 5.317878 4.363870 2.561168 3.939330 1.535452 5.250160 5.050847 0.000000 1.766865 4.011962 3.746656 3.046767 4.592978 5.219102 6.702300 2.591291 4.592044 3.950545 5.494538 3.237020 1.401578 6.408528 0.000000 4.048913 4.016021 2.716076 3.566759 4.738953 5.792114 6.499708 2.535483 3.758579 3.842130 4.132168 3.522769 1.398332 4.677760 2.387922 0.000000 8.143139 9.748903 3.633608 5.310832 5.095025 5.864664 4.574064 4.986275 3.110028 4.562846 2.574904 5.547933 5.989676 1.531408 7.342615 5.837122 0.000000 2.681466 2.719533 4.854502 4.367689 5.915803 6.588358 8.030083 3.873795 5.717353 5.093011 6.398013 4.510712 2.444208 7.263572 1.392662 2.776755 8.349706 0.000000 4.544763 2.729871 4.099745 4.750521 6.029636 7.055710 7.857390 3.835793 5.062818 5.009203 5.257609 4.721263 2.443091 5.770682 2.780259 1.390587 7.041743 2.421977 0.000000 5.782202 9.029267 3.005492 3.775519 1.344530 2.211028 1.326794 3.271246 3.511121 4.316963 4.666042 2.513370 4.646116 4.660512 5.635801 5.275378 4.240196 6.909099 6.612140 0.000000 3.983864 1.761884 4.973145 5.052571 6.510133 7.377031 8.518331 4.338533 5.891780 5.519846 6.277159 5.104821 2.801410 6.970402 2.391768 2.388321 8.198293 1.388504 1.388146 7.309336 0.000000 5.983483 10.226292 4.413225 4.109613 2.094865 1.320736 1.363062 4.270131 4.455619 4.751217 5.788723 3.494083 5.735911 6.117172 6.416386 6.694557 5.539361 7.790087 8.022224 2.099988 8.483525 0.000000 5.730601 8.545870 2.067725 2.712725 3.121568 3.607289 3.328720 2.880904 1.094121 2.150080 2.168658 3.561508 4.208895 2.835214 5.342567 4.678277 2.799634 6.565577 6.029257 2.929251 6.835786 3.660313 0.000000 4.307967 6.489723 2.776728 2.089149 4.700264 5.119223 5.943255 2.720418 2.176610 1.095681 2.702418 4.190939 3.028918 4.163145 3.721762 3.515429 5.079374 4.642798 4.478763 5.246057 4.947394 5.814345 3.056891 0.000000 4.823301 8.100175 3.249641 2.056526 4.248434 4.256294 5.037399 3.203063 2.198093 1.088297 3.124781 4.276495 4.145676 4.507055 4.795487 4.919311 4.901120 5.950828 6.053459 4.721477 6.481000 4.721858 2.411008 1.793015 0.000000 6.185968 6.958161 2.695115 3.814814 5.389247 6.190702 6.175227 3.651059 2.133035 2.746289 1.095036 5.012415 3.923709 2.166359 5.087010 3.577635 3.508263 5.802021 4.518335 5.384626 5.541738 6.571747 3.056756 2.436425 3.454076 0.000000 6.993609 8.608873 3.362857 4.136993 5.484710 6.019800 5.711911 4.368951 2.119277 2.830215 1.096568 5.552892 5.116700 2.166719 6.249997 5.096715 2.830039 7.169108 6.175609 5.283112 7.117228 6.103903 2.477680 2.961137 3.009740 1.765229 0.000000 2.720708 6.745362 3.350452 2.718645 2.068899 2.584146 4.236063 2.184393 4.282541 4.079555 5.655945 1.086242 2.808616 6.272529 3.014191 3.994124 6.592427 4.265106 5.014078 3.328818 5.104070 3.816824 4.418538 4.635160 4.688844 5.828170 6.388806 0.000000 4.027457 6.604230 2.644094 3.346453 2.073501 3.284308 3.965146 2.144588 3.944731 4.334341 5.064135 1.089531 2.723714 5.286426 3.517148 3.356572 5.623696 4.591949 4.466222 2.719348 4.968550 4.139645 4.124303 4.847038 5.152837 5.255404 5.978702 1.771601 0.000000 7.141609 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3.200312 8.050431 4.508221 2.290898 5.008874 4.640540 3.883674 3.271410 5.809481 4.882233 2.505329 3.077883 4.867661 0.000000 8.593525 10.433827 4.283364 5.610942 5.631031 6.195132 4.924284 5.549619 3.414527 4.691176 2.809831 6.189649 6.618118 2.179369 7.914969 6.564672 1.095188 8.958006 7.772552 4.824896 8.874940 5.768842 2.979387 5.222469 4.798102 3.804440 2.623677 7.181235 6.415048 3.077107 2.546275 5.727990 1.768238 0.000000 9.021701 10.320391 4.446170 6.292732 5.796109 6.635629 5.111539 5.825753 4.129324 5.612130 3.515461 6.262842 6.755123 2.175173 8.138671 6.465256 1.093847 9.087859 7.602060 4.796714 8.831927 6.225341 3.834531 6.090134 5.990087 4.324997 3.800629 7.334262 6.184461 2.522036 2.464586 5.486772 1.764017 1.768770 0.000000 2.784492 2.862185 5.832671 5.068130 6.634557 7.167279 8.790159 4.742851 6.637273 5.867064 7.373450 5.252213 3.420431 8.302599 2.152879 3.858041 9.366892 1.081296 3.402955 7.721748 2.154113 8.425121 7.449840 5.410523 6.625595 6.777693 8.088704 4.817647 5.391553 7.824079 8.904224 4.938795 9.048853 9.941982 10.130100 0.000000 5.626618 2.879430 4.694031 5.647499 6.814561 7.918188 8.509242 4.688599 5.616375 5.738949 5.548942 5.571459 3.419890 5.865894 3.862312 2.153122 7.212573 3.403514 1.082060 7.246117 2.154098 8.803928 6.597408 5.160813 6.790014 4.736814 6.474133 5.962361 5.200928 5.144253 6.111122 2.466934 7.272985 7.978618 7.656210 4.298958 0.000000 6.209093 8.795169 2.838733 4.222675 2.129833 3.236673 2.153005 3.428668 3.543618 4.612155 4.435359 2.832733 4.626065 4.131718 5.761677 4.974138 3.762461 6.926541 6.274941 1.077405 7.125871 3.156582 3.119455 5.418528 5.172400 5.110870 5.179423 3.795314 2.666800 3.724453 5.175018 4.462144 2.793566 4.539971 4.155200 7.821274 6.775703 0.000000 6.646508 11.151753 5.387193 4.848692 3.135316 2.099477 2.153961 5.209167 5.257183 5.425502 6.560101 4.483080 6.670727 6.936161 7.261778 7.686049 6.247698 8.644834 9.007480 3.141474 9.412922 1.078797 4.392947 6.504242 5.202047 7.382866 6.736483 4.673897 5.177563 7.073279 7.974577 7.563795 5.244467 6.328599 6.931633 9.216156 9.813932 4.169533 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3737050 0.1530124 0.1226549 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.93D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.78D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 615 615 615 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26493858664 -1817.26493859 1 1.811342324457e+03 -8.583289570166e+03 2.801009671754e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT999.700S Wed Sep 8 19:22:43 2021 GINC-CIBELES2-325 PAULAPLA 08-Sep-2021 0 Wavefunction propiconazole_RR CONF187 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2649386 RMSD=6.046e-09 Dipole=-1.7506546,-1.3181097,0.1529553 Quadrupole=7.3909979,-14.5468571,7.1558591,-0.8708729,5.0412564,-6.6382332 PG=C01 [X(C15H17Cl2N3O2)] 0 2.8350539114 -0.7504452196 -1.3027141568 0 0.9759564757 -5.6445259543 -0.0550085249 0 -1.181778067 0.6618685224 0.4361677188 0 0.2796967353 0.9778266031 -1.276153389 0 0.8420581737 2.5115051351 1.1025558014 0 1.4987480272 3.4313138623 0.3402620168 0 -0.1308762597 4.4248160832 1.5542854708 0 0.1482895582 0.3990619172 0.0127198755 0 -1.9063135745 1.3285269813 -0.635118194 0 -1.0438796605 1.0009149374 -1.8423770024 0 -3.3359571843 0.8253067687 -0.687700491 0 1.109456464 1.0877253787 1.000649618 0 0.3944634983 -1.1185917383 -0.02061986 0 -4.1260117519 1.0442689115 0.6105608895 0 1.539177105 -1.7065924367 -0.575874229 0 -0.5581059039 -1.9798705686 0.5326817069 0 -4.2524261767 2.512159447 1.0283256075 0 1.7259641402 -3.0865567061 -0.5936560755 0 -0.3997690114 -3.3614126443 0.5340342057 0 -0.1287177839 3.1218461053 1.8045808494 0 0.746999726 -3.8976918819 -0.0354172937 0 0.8819439023 4.5568858651 0.6516828065 0 -1.8703699347 2.4042693914 -0.438684643 0 -1.29312385 0.0204388478 -2.2631638833 0 -1.0654919001 1.7629800477 -2.619024161 0 -3.3189554095 -0.2412742288 -0.9351272532 0 -3.8340852032 1.3442967251 -1.5153350677 0 2.145232857 0.955526894 0.7012963945 0 0.9631936907 0.6376780861 1.9820478758 0 -3.6541853047 0.4728151348 1.4168418732 0 -5.1256822752 0.6186790283 0.4749789943 0 -1.4504133353 -1.5525708576 0.967718545 0 -3.2813300412 2.9466106536 1.2827309282 0 -4.6871615711 3.1142596246 0.223392789 0 -4.8971735653 2.6119919977 1.9062975242 0 2.6157023635 -3.513407421 -1.0356573837 0 -1.1566477931 -4.0019515739 0.9672751549 0 -0.7816127891 2.5924072921 2.4785420567 0 1.1736922809 5.5020528825 0.2211658661 Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF18 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propiconazole_RR CONF187 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2153.7139111739 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0477522288 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381918 0.000000 4.599269 6.683389 0.000000 3.085041 6.769899 2.273276 0.000000 4.516379 8.238855 2.821550 2.885598 0.000000 4.687451 9.099474 3.855418 3.180957 1.363225 0.000000 6.613813 10.257025 4.063786 4.479028 2.193495 2.261985 0.000000 3.204752 6.100375 1.420372 1.418954 2.476181 3.335502 4.319844 0.000000 5.219998 7.567528 1.455005 2.304899 3.460129 4.119165 4.187203 2.346272 0.000000 4.290061 7.171911 2.307755 1.439791 3.809367 4.139530 4.908563 2.285799 1.519406 0.000000 6.398642 7.800746 2.435217 3.666400 4.848102 5.587697 5.315591 3.579420 1.516534 2.572496 0.000000 3.414973 6.815823 2.397864 2.425780 1.452252 2.465779 3.602931 1.540813 3.439272 3.567519 4.762467 0.000000 2.781327 4.563266 2.421411 2.446325 3.826156 4.695883 5.786681 1.537851 3.414612 3.143237 4.259082 2.534175 0.000000 7.438955 8.438782 2.974081 4.793159 5.203514 6.116287 5.317878 4.363870 2.561168 3.939330 1.535452 5.250160 5.050847 0.000000 1.766865 4.011962 3.746656 3.046767 4.592978 5.219102 6.702300 2.591291 4.592044 3.950545 5.494538 3.237020 1.401578 6.408528 0.000000 4.048913 4.016021 2.716076 3.566759 4.738953 5.792114 6.499708 2.535483 3.758579 3.842130 4.132168 3.522769 1.398332 4.677760 2.387922 0.000000 8.143139 9.748903 3.633608 5.310832 5.095025 5.864664 4.574064 4.986275 3.110028 4.562846 2.574904 5.547933 5.989676 1.531408 7.342615 5.837122 0.000000 2.681466 2.719533 4.854502 4.367689 5.915803 6.588358 8.030083 3.873795 5.717353 5.093011 6.398013 4.510712 2.444208 7.263572 1.392662 2.776755 8.349706 0.000000 4.544763 2.729871 4.099745 4.750521 6.029636 7.055710 7.857390 3.835793 5.062818 5.009203 5.257609 4.721263 2.443091 5.770682 2.780259 1.390587 7.041743 2.421977 0.000000 5.782202 9.029267 3.005492 3.775519 1.344530 2.211028 1.326794 3.271246 3.511121 4.316963 4.666042 2.513370 4.646116 4.660512 5.635801 5.275378 4.240196 6.909099 6.612140 0.000000 3.983864 1.761884 4.973145 5.052571 6.510133 7.377031 8.518331 4.338533 5.891780 5.519846 6.277159 5.104821 2.801410 6.970402 2.391768 2.388321 8.198293 1.388504 1.388146 7.309336 0.000000 5.983483 10.226292 4.413225 4.109613 2.094865 1.320736 1.363062 4.270131 4.455619 4.751217 5.788723 3.494083 5.735911 6.117172 6.416386 6.694557 5.539361 7.790087 8.022224 2.099988 8.483525 0.000000 5.730601 8.545870 2.067725 2.712725 3.121568 3.607289 3.328720 2.880904 1.094121 2.150080 2.168658 3.561508 4.208895 2.835214 5.342567 4.678277 2.799634 6.565577 6.029257 2.929251 6.835786 3.660313 0.000000 4.307967 6.489723 2.776728 2.089149 4.700264 5.119223 5.943255 2.720418 2.176610 1.095681 2.702418 4.190939 3.028918 4.163145 3.721762 3.515429 5.079374 4.642798 4.478763 5.246057 4.947394 5.814345 3.056891 0.000000 4.823301 8.100175 3.249641 2.056526 4.248434 4.256294 5.037399 3.203063 2.198093 1.088297 3.124781 4.276495 4.145676 4.507055 4.795487 4.919311 4.901120 5.950828 6.053459 4.721477 6.481000 4.721858 2.411008 1.793015 0.000000 6.185968 6.958161 2.695115 3.814814 5.389247 6.190702 6.175227 3.651059 2.133035 2.746289 1.095036 5.012415 3.923709 2.166359 5.087010 3.577635 3.508263 5.802021 4.518335 5.384626 5.541738 6.571747 3.056756 2.436425 3.454076 0.000000 6.993609 8.608873 3.362857 4.136993 5.484710 6.019800 5.711911 4.368951 2.119277 2.830215 1.096568 5.552892 5.116700 2.166719 6.249997 5.096715 2.830039 7.169108 6.175609 5.283112 7.117228 6.103903 2.477680 2.961137 3.009740 1.765229 0.000000 2.720708 6.745362 3.350452 2.718645 2.068899 2.584146 4.236063 2.184393 4.282541 4.079555 5.655945 1.086242 2.808616 6.272529 3.014191 3.994124 6.592427 4.265106 5.014078 3.328818 5.104070 3.816824 4.418538 4.635160 4.688844 5.828170 6.388806 0.000000 4.027457 6.604230 2.644094 3.346453 2.073501 3.284308 3.965146 2.144588 3.944731 4.334341 5.064135 1.089531 2.723714 5.286426 3.517148 3.356572 5.623696 4.591949 4.466222 2.719348 4.968550 4.139645 4.124303 4.847038 5.152837 5.255404 5.978702 1.771601 0.000000 7.141609 7.811941 2.666507 4.794026 4.946841 6.038581 5.296311 4.054111 2.828045 4.208930 2.157456 4.821163 4.581531 1.095111 5.974257 4.047606 2.160500 6.757014 5.106063 4.426808 6.370308 6.151550 3.217995 4.395645 4.965287 2.480738 3.064230 5.863298 4.654764 0.000000 8.270914 8.760058 3.944332 5.693292 6.292104 7.198065 6.371787 5.298745 3.478582 4.709284 2.144210 6.274814 5.808247 1.094920 7.136633 5.255335 2.157322 7.862303 6.178906 5.744853 7.426069 7.185560 3.823633 4.748033 5.231389 2.447893 2.481148 7.282231 6.272641 1.753193 0.000000 4.915638 4.865936 2.293132 3.798836 4.668010 5.824977 6.149341 2.697544 3.328311 3.818664 3.456876 3.677660 2.137457 3.745660 3.368093 1.080766 4.937305 3.857509 2.136316 4.929238 3.366675 6.547154 4.220298 3.596902 4.899568 2.971829 4.498810 4.392062 3.413437 3.026634 4.297059 0.000000 7.600191 9.680995 3.216339 4.806757 4.150194 4.896155 3.490586 4.457042 2.861295 4.307925 2.895775 4.776404 5.633476 2.187282 6.952985 5.678797 1.093845 8.061819 6.975321 3.200312 8.050431 4.508221 2.290898 5.008874 4.640540 3.883674 3.271410 5.809481 4.882233 2.505329 3.077883 4.867661 0.000000 8.593525 10.433827 4.283364 5.610942 5.631031 6.195132 4.924284 5.549619 3.414527 4.691176 2.809831 6.189649 6.618118 2.179369 7.914969 6.564672 1.095188 8.958006 7.772552 4.824896 8.874940 5.768842 2.979387 5.222469 4.798102 3.804440 2.623677 7.181235 6.415048 3.077107 2.546275 5.727990 1.768238 0.000000 9.021701 10.320391 4.446170 6.292732 5.796109 6.635629 5.111539 5.825753 4.129324 5.612130 3.515461 6.262842 6.755123 2.175173 8.138671 6.465256 1.093847 9.087859 7.602060 4.796714 8.831927 6.225341 3.834531 6.090134 5.990087 4.324997 3.800629 7.334262 6.184461 2.522036 2.464586 5.486772 1.764017 1.768770 0.000000 2.784492 2.862185 5.832671 5.068130 6.634557 7.167279 8.790159 4.742851 6.637273 5.867064 7.373450 5.252213 3.420431 8.302599 2.152879 3.858041 9.366892 1.081296 3.402955 7.721748 2.154113 8.425121 7.449840 5.410523 6.625595 6.777693 8.088704 4.817647 5.391553 7.824079 8.904224 4.938795 9.048853 9.941982 10.130100 0.000000 5.626618 2.879430 4.694031 5.647499 6.814561 7.918188 8.509242 4.688599 5.616375 5.738949 5.548942 5.571459 3.419890 5.865894 3.862312 2.153122 7.212573 3.403514 1.082060 7.246117 2.154098 8.803928 6.597408 5.160813 6.790014 4.736814 6.474133 5.962361 5.200928 5.144253 6.111122 2.466934 7.272985 7.978618 7.656210 4.298958 0.000000 6.209093 8.795169 2.838733 4.222675 2.129833 3.236673 2.153005 3.428668 3.543618 4.612155 4.435359 2.832733 4.626065 4.131718 5.761677 4.974138 3.762461 6.926541 6.274941 1.077405 7.125871 3.156582 3.119455 5.418528 5.172400 5.110870 5.179423 3.795314 2.666800 3.724453 5.175018 4.462144 2.793566 4.539971 4.155200 7.821274 6.775703 0.000000 6.646508 11.151753 5.387193 4.848692 3.135316 2.099477 2.153961 5.209167 5.257183 5.425502 6.560101 4.483080 6.670727 6.936161 7.261778 7.686049 6.247698 8.644834 9.007480 3.141474 9.412922 1.078797 4.392947 6.504242 5.202047 7.382866 6.736483 4.673897 5.177563 7.073279 7.974577 7.563795 5.244467 6.328599 6.931633 9.216156 9.813932 4.169533 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3737050 0.1530124 0.1226549 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.93D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.78D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 615 615 615 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26493858664 -1817.26493859 1 1.811342324457e+03 -8.583289570166e+03 2.801009671754e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0226 246.85 0.0029 0.000 88 90 0.41987 88 91 0.11109 89 90 -0.15863 89 91 0.52225 -1817.08036183 2 Singlet-A 5.5005 225.40 0.1558 0.000 87 90 -0.17991 88 91 -0.27054 89 90 0.59191 89 91 0.15375 3 Singlet-A 5.5826 222.09 0.0059 0.000 85 90 0.13323 86 90 0.27725 87 90 0.56026 88 90 0.20600 88 91 -0.15412 89 90 0.12699 4 Singlet-A 5.7079 217.21 0.0319 0.000 85 91 0.11832 86 91 0.27985 87 91 0.57723 88 91 0.21776 5 Singlet-A 5.7699 214.88 0.0010 0.000 89 92 0.50991 89 93 0.46569 6 Singlet-A 5.8471 212.05 0.0104 0.000 85 90 -0.27978 86 90 0.56630 87 90 -0.26125 88 90 0.13583 7 Singlet-A 5.9871 207.09 0.0273 0.000 85 91 -0.20664 86 91 0.54763 87 91 -0.29385 88 91 0.18384 8 Singlet-A 6.0246 205.80 0.0991 0.000 85 90 0.18659 87 90 -0.10042 88 90 0.18017 88 92 0.43890 88 93 0.39462 89 91 -0.14404 9 Singlet-A 6.0326 205.52 0.3510 0.000 85 90 0.40307 87 90 -0.17514 87 91 -0.10264 88 90 0.24658 88 91 0.19952 88 92 -0.21891 88 93 -0.20664 89 91 -0.22565 89 93 -0.10154 10 Singlet-A 6.0950 203.42 0.2030 0.000 85 90 0.17523 85 91 0.26710 86 90 0.17740 86 91 -0.17411 88 90 -0.30670 88 91 0.32169 88 93 0.11226 89 90 0.15757 89 91 0.25463 PT47856.600S Wed Sep 8 19:56:20 2021 GINC-CIBELES2-325 PAULAPLA 08-Sep-2021 0 Electronic spectrum propiconazole_RR CONF187 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2649386 RMSD=5.433e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 2.8350539114 -0.7504452196 -1.3027141568 0 0.9759564757 -5.6445259543 -0.0550085249 0 -1.181778067 0.6618685224 0.4361677188 0 0.2796967353 0.9778266031 -1.276153389 0 0.8420581737 2.5115051351 1.1025558014 0 1.4987480272 3.4313138623 0.3402620168 0 -0.1308762597 4.4248160832 1.5542854708 0 0.1482895582 0.3990619172 0.0127198755 0 -1.9063135745 1.3285269813 -0.635118194 0 -1.0438796605 1.0009149374 -1.8423770024 0 -3.3359571843 0.8253067687 -0.687700491 0 1.109456464 1.0877253787 1.000649618 0 0.3944634983 -1.1185917383 -0.02061986 0 -4.1260117519 1.0442689115 0.6105608895 0 1.539177105 -1.7065924367 -0.575874229 0 -0.5581059039 -1.9798705686 0.5326817069 0 -4.2524261767 2.512159447 1.0283256075 0 1.7259641402 -3.0865567061 -0.5936560755 0 -0.3997690114 -3.3614126443 0.5340342057 0 -0.1287177839 3.1218461053 1.8045808494 0 0.746999726 -3.8976918819 -0.0354172937 0 0.8819439023 4.5568858651 0.6516828065 0 -1.8703699347 2.4042693914 -0.438684643 0 -1.29312385 0.0204388478 -2.2631638833 0 -1.0654919001 1.7629800477 -2.619024161 0 -3.3189554095 -0.2412742288 -0.9351272532 0 -3.8340852032 1.3442967251 -1.5153350677 0 2.145232857 0.955526894 0.7012963945 0 0.9631936907 0.6376780861 1.9820478758 0 -3.6541853047 0.4728151348 1.4168418732 0 -5.1256822752 0.6186790283 0.4749789943 0 -1.4504133353 -1.5525708576 0.967718545 0 -3.2813300412 2.9466106536 1.2827309282 0 -4.6871615711 3.1142596246 0.223392789 0 -4.8971735653 2.6119919977 1.9062975242 0 2.6157023635 -3.513407421 -1.0356573837 0 -1.1566477931 -4.0019515739 0.9672751549 0 -0.7816127891 2.5924072921 2.4785420567 0 1.1736922809 5.5020528825 0.2211658661 Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF18 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RR CONF187 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1159 A 1027 A 1027 1497 1159 89 89 2153.7139111739 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0477522288 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381918 0.000000 4.599269 6.683389 0.000000 3.085041 6.769899 2.273276 0.000000 4.516379 8.238855 2.821550 2.885598 0.000000 4.687451 9.099474 3.855418 3.180957 1.363225 0.000000 6.613813 10.257025 4.063786 4.479028 2.193495 2.261985 0.000000 3.204752 6.100375 1.420372 1.418954 2.476181 3.335502 4.319844 0.000000 5.219998 7.567528 1.455005 2.304899 3.460129 4.119165 4.187203 2.346272 0.000000 4.290061 7.171911 2.307755 1.439791 3.809367 4.139530 4.908563 2.285799 1.519406 0.000000 6.398642 7.800746 2.435217 3.666400 4.848102 5.587697 5.315591 3.579420 1.516534 2.572496 0.000000 3.414973 6.815823 2.397864 2.425780 1.452252 2.465779 3.602931 1.540813 3.439272 3.567519 4.762467 0.000000 2.781327 4.563266 2.421411 2.446325 3.826156 4.695883 5.786681 1.537851 3.414612 3.143237 4.259082 2.534175 0.000000 7.438955 8.438782 2.974081 4.793159 5.203514 6.116287 5.317878 4.363870 2.561168 3.939330 1.535452 5.250160 5.050847 0.000000 1.766865 4.011962 3.746656 3.046767 4.592978 5.219102 6.702300 2.591291 4.592044 3.950545 5.494538 3.237020 1.401578 6.408528 0.000000 4.048913 4.016021 2.716076 3.566759 4.738953 5.792114 6.499708 2.535483 3.758579 3.842130 4.132168 3.522769 1.398332 4.677760 2.387922 0.000000 8.143139 9.748903 3.633608 5.310832 5.095025 5.864664 4.574064 4.986275 3.110028 4.562846 2.574904 5.547933 5.989676 1.531408 7.342615 5.837122 0.000000 2.681466 2.719533 4.854502 4.367689 5.915803 6.588358 8.030083 3.873795 5.717353 5.093011 6.398013 4.510712 2.444208 7.263572 1.392662 2.776755 8.349706 0.000000 4.544763 2.729871 4.099745 4.750521 6.029636 7.055710 7.857390 3.835793 5.062818 5.009203 5.257609 4.721263 2.443091 5.770682 2.780259 1.390587 7.041743 2.421977 0.000000 5.782202 9.029267 3.005492 3.775519 1.344530 2.211028 1.326794 3.271246 3.511121 4.316963 4.666042 2.513370 4.646116 4.660512 5.635801 5.275378 4.240196 6.909099 6.612140 0.000000 3.983864 1.761884 4.973145 5.052571 6.510133 7.377031 8.518331 4.338533 5.891780 5.519846 6.277159 5.104821 2.801410 6.970402 2.391768 2.388321 8.198293 1.388504 1.388146 7.309336 0.000000 5.983483 10.226292 4.413225 4.109613 2.094865 1.320736 1.363062 4.270131 4.455619 4.751217 5.788723 3.494083 5.735911 6.117172 6.416386 6.694557 5.539361 7.790087 8.022224 2.099988 8.483525 0.000000 5.730601 8.545870 2.067725 2.712725 3.121568 3.607289 3.328720 2.880904 1.094121 2.150080 2.168658 3.561508 4.208895 2.835214 5.342567 4.678277 2.799634 6.565577 6.029257 2.929251 6.835786 3.660313 0.000000 4.307967 6.489723 2.776728 2.089149 4.700264 5.119223 5.943255 2.720418 2.176610 1.095681 2.702418 4.190939 3.028918 4.163145 3.721762 3.515429 5.079374 4.642798 4.478763 5.246057 4.947394 5.814345 3.056891 0.000000 4.823301 8.100175 3.249641 2.056526 4.248434 4.256294 5.037399 3.203063 2.198093 1.088297 3.124781 4.276495 4.145676 4.507055 4.795487 4.919311 4.901120 5.950828 6.053459 4.721477 6.481000 4.721858 2.411008 1.793015 0.000000 6.185968 6.958161 2.695115 3.814814 5.389247 6.190702 6.175227 3.651059 2.133035 2.746289 1.095036 5.012415 3.923709 2.166359 5.087010 3.577635 3.508263 5.802021 4.518335 5.384626 5.541738 6.571747 3.056756 2.436425 3.454076 0.000000 6.993609 8.608873 3.362857 4.136993 5.484710 6.019800 5.711911 4.368951 2.119277 2.830215 1.096568 5.552892 5.116700 2.166719 6.249997 5.096715 2.830039 7.169108 6.175609 5.283112 7.117228 6.103903 2.477680 2.961137 3.009740 1.765229 0.000000 2.720708 6.745362 3.350452 2.718645 2.068899 2.584146 4.236063 2.184393 4.282541 4.079555 5.655945 1.086242 2.808616 6.272529 3.014191 3.994124 6.592427 4.265106 5.014078 3.328818 5.104070 3.816824 4.418538 4.635160 4.688844 5.828170 6.388806 0.000000 4.027457 6.604230 2.644094 3.346453 2.073501 3.284308 3.965146 2.144588 3.944731 4.334341 5.064135 1.089531 2.723714 5.286426 3.517148 3.356572 5.623696 4.591949 4.466222 2.719348 4.968550 4.139645 4.124303 4.847038 5.152837 5.255404 5.978702 1.771601 0.000000 7.141609 7.811941 2.666507 4.794026 4.946841 6.038581 5.296311 4.054111 2.828045 4.208930 2.157456 4.821163 4.581531 1.095111 5.974257 4.047606 2.160500 6.757014 5.106063 4.426808 6.370308 6.151550 3.217995 4.395645 4.965287 2.480738 3.064230 5.863298 4.654764 0.000000 8.270914 8.760058 3.944332 5.693292 6.292104 7.198065 6.371787 5.298745 3.478582 4.709284 2.144210 6.274814 5.808247 1.094920 7.136633 5.255335 2.157322 7.862303 6.178906 5.744853 7.426069 7.185560 3.823633 4.748033 5.231389 2.447893 2.481148 7.282231 6.272641 1.753193 0.000000 4.915638 4.865936 2.293132 3.798836 4.668010 5.824977 6.149341 2.697544 3.328311 3.818664 3.456876 3.677660 2.137457 3.745660 3.368093 1.080766 4.937305 3.857509 2.136316 4.929238 3.366675 6.547154 4.220298 3.596902 4.899568 2.971829 4.498810 4.392062 3.413437 3.026634 4.297059 0.000000 7.600191 9.680995 3.216339 4.806757 4.150194 4.896155 3.490586 4.457042 2.861295 4.307925 2.895775 4.776404 5.633476 2.187282 6.952985 5.678797 1.093845 8.061819 6.975321 3.200312 8.050431 4.508221 2.290898 5.008874 4.640540 3.883674 3.271410 5.809481 4.882233 2.505329 3.077883 4.867661 0.000000 8.593525 10.433827 4.283364 5.610942 5.631031 6.195132 4.924284 5.549619 3.414527 4.691176 2.809831 6.189649 6.618118 2.179369 7.914969 6.564672 1.095188 8.958006 7.772552 4.824896 8.874940 5.768842 2.979387 5.222469 4.798102 3.804440 2.623677 7.181235 6.415048 3.077107 2.546275 5.727990 1.768238 0.000000 9.021701 10.320391 4.446170 6.292732 5.796109 6.635629 5.111539 5.825753 4.129324 5.612130 3.515461 6.262842 6.755123 2.175173 8.138671 6.465256 1.093847 9.087859 7.602060 4.796714 8.831927 6.225341 3.834531 6.090134 5.990087 4.324997 3.800629 7.334262 6.184461 2.522036 2.464586 5.486772 1.764017 1.768770 0.000000 2.784492 2.862185 5.832671 5.068130 6.634557 7.167279 8.790159 4.742851 6.637273 5.867064 7.373450 5.252213 3.420431 8.302599 2.152879 3.858041 9.366892 1.081296 3.402955 7.721748 2.154113 8.425121 7.449840 5.410523 6.625595 6.777693 8.088704 4.817647 5.391553 7.824079 8.904224 4.938795 9.048853 9.941982 10.130100 0.000000 5.626618 2.879430 4.694031 5.647499 6.814561 7.918188 8.509242 4.688599 5.616375 5.738949 5.548942 5.571459 3.419890 5.865894 3.862312 2.153122 7.212573 3.403514 1.082060 7.246117 2.154098 8.803928 6.597408 5.160813 6.790014 4.736814 6.474133 5.962361 5.200928 5.144253 6.111122 2.466934 7.272985 7.978618 7.656210 4.298958 0.000000 6.209093 8.795169 2.838733 4.222675 2.129833 3.236673 2.153005 3.428668 3.543618 4.612155 4.435359 2.832733 4.626065 4.131718 5.761677 4.974138 3.762461 6.926541 6.274941 1.077405 7.125871 3.156582 3.119455 5.418528 5.172400 5.110870 5.179423 3.795314 2.666800 3.724453 5.175018 4.462144 2.793566 4.539971 4.155200 7.821274 6.775703 0.000000 6.646508 11.151753 5.387193 4.848692 3.135316 2.099477 2.153961 5.209167 5.257183 5.425502 6.560101 4.483080 6.670727 6.936161 7.261778 7.686049 6.247698 8.644834 9.007480 3.141474 9.412922 1.078797 4.392947 6.504242 5.202047 7.382866 6.736483 4.673897 5.177563 7.073279 7.974577 7.563795 5.244467 6.328599 6.931633 9.216156 9.813932 4.169533 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3737050 0.1530124 0.1226549 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1027 RedAO= T EigKep= 1.03D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.37D-07 NBFU= 1024 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1136 1136 1136 1136 1136 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26948043359 -1817.33487120767 -0.065390774087 -1817.33480533829 0.000065869390 -1817.33532786242 -0.000522524132 -1817.33536172982 -0.000033867404 -1817.33536569275 -0.000003962925 -1817.33536612292 -0.000000430172 -1817.33536615499 -0.000000032072 -1817.33536615973 -0.000000004743 -1817.33536616033 -0.000000000602 -1817.33536616039 -0.000000000056 -1817.33536616035 0.000000000041 -1817.33536616 12 1.811024268709e+03 -8.583403631859e+03 2.801371361621e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT42005.400S Wed Sep 8 20:25:45 2021 GINC-CIBELES2-325 PAULAPLA 08-Sep-2021 0 Single Point propiconazole_RR CONF187 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3353662 RMSD=5.690e-09 Dipole=-1.7221549,-1.2929847,0.1675197 Quadrupole=7.3259175,-14.6027971,7.2768796,-0.7777052,4.9287015,-6.5115317 PG=C01 [X(C15H17Cl2N3O2)] 0 2.8350539114 -0.7504452196 -1.3027141568 0 0.9759564757 -5.6445259543 -0.0550085249 0 -1.181778067 0.6618685224 0.4361677188 0 0.2796967353 0.9778266031 -1.276153389 0 0.8420581737 2.5115051351 1.1025558014 0 1.4987480272 3.4313138623 0.3402620168 0 -0.1308762597 4.4248160832 1.5542854708 0 0.1482895582 0.3990619172 0.0127198755 0 -1.9063135745 1.3285269813 -0.635118194 0 -1.0438796605 1.0009149374 -1.8423770024 0 -3.3359571843 0.8253067687 -0.687700491 0 1.109456464 1.0877253787 1.000649618 0 0.3944634983 -1.1185917383 -0.02061986 0 -4.1260117519 1.0442689115 0.6105608895 0 1.539177105 -1.7065924367 -0.575874229 0 -0.5581059039 -1.9798705686 0.5326817069 0 -4.2524261767 2.512159447 1.0283256075 0 1.7259641402 -3.0865567061 -0.5936560755 0 -0.3997690114 -3.3614126443 0.5340342057 0 -0.1287177839 3.1218461053 1.8045808494 0 0.746999726 -3.8976918819 -0.0354172937 0 0.8819439023 4.5568858651 0.6516828065 0 -1.8703699347 2.4042693914 -0.438684643 0 -1.29312385 0.0204388478 -2.2631638833 0 -1.0654919001 1.7629800477 -2.619024161 0 -3.3189554095 -0.2412742288 -0.9351272532 0 -3.8340852032 1.3442967251 -1.5153350677 0 2.145232857 0.955526894 0.7012963945 0 0.9631936907 0.6376780861 1.9820478758 0 -3.6541853047 0.4728151348 1.4168418732 0 -5.1256822752 0.6186790283 0.4749789943 0 -1.4504133353 -1.5525708576 0.967718545 0 -3.2813300412 2.9466106536 1.2827309282 0 -4.6871615711 3.1142596246 0.223392789 0 -4.8971735653 2.6119919977 1.9062975242 0 2.6157023635 -3.513407421 -1.0356573837 0 -1.1566477931 -4.0019515739 0.9672751549 0 -0.7816127891 2.5924072921 2.4785420567 0 1.1736922809 5.5020528825 0.2211658661