Gaussian 16 GINC-BELVIS8 PAULAPLA Optimization propiconazole_RR CONF61 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-2622251/Gau-8799.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2622251/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF61/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RR CONF61 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 1.7328 1.7274 1.3983 1.427 1.4018 1.4209 1.3356 1.4393 1.334 1.3068 1.309 1.3462 1.5395 1.5262 1.5176 1.5212 1.0912 1.0901 1.0944 1.5246 1.0944 1.0946 1.0886 1.0895 1.3936 1.3923 1.522 1.0921 1.0925 1.3872 1.384 1.0799 1.0906 1.0909 1.092 1.3828 1.081 1.3833 1.0807 1.0789 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.5221 108.6605 122.3485 109.6134 127.555 102.2439 101.8 107.0611 107.2992 112.4959 110.1057 108.8835 110.9126 100.9492 112.8237 107.0114 113.4712 111.4558 110.6236 102.7231 108.8421 110.9426 113.7369 111.7999 108.6702 114.7902 109.9669 106.8745 109.3857 109.4101 106.0272 111.7364 108.019 109.0118 110.6827 109.7004 107.5768 122.9364 119.937 117.0604 114.0027 109.8786 107.9131 109.6114 109.1777 105.9287 122.0439 115.989 121.962 122.2148 119.7227 118.0617 110.9714 112.2072 111.3724 107.0608 107.4449 107.5415 118.944 120.2591 120.7963 118.8719 120.0981 121.0299 110.7008 122.9508 126.3212 119.1638 119.9148 120.9212 115.6287 121.4029 122.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16.6018 134.7787 -102.9705 -31.1054 90.331 -147.7722 6.7048 -109.6276 128.5734 -25.403 -146.2725 94.2044 -173.5062 -0.9264 80.679 -157.3476 -40.7347 -90.494 31.4794 148.0924 1.2451 179.457 173.3348 -8.4534 0.3495 -178.7815 -0.9427 -179.0804 0.3604 179.4764 175.014 54.5853 -63.9716 -68.8028 170.7685 52.2116 51.783 -68.6456 172.7974 -47.4368 135.6114 -165.9443 17.1039 72.7483 -104.2035 33.7164 151.1664 -85.2934 -87.2631 30.187 153.7271 147.0577 -95.4923 28.0479 54.0285 -69.8063 175.5373 168.0701 44.2353 -70.4211 -65.8084 170.3568 55.7004 59.8095 -63.6738 -178.7341 -176.0475 60.4693 -54.5911 -60.3061 176.2106 61.1503 0.2467 -178.9048 177.2806 -1.8709 178.5158 -1.8345 1.3884 -178.9619 173.3558 -66.9185 53.7017 -63.0164 56.7093 177.3296 52.6025 172.3282 -67.0515 -178.1664 1.5421 1.0334 -179.2581 -0.0783 179.8576 -179.7336 0.2023 -179.7791 0.3649 0.514 -179.3419 179.3154 -0.8298 -0.6199 179.235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2233.0799306373 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= 2.25D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.02D-07 NBFU= 599 Berny optimization. local minimum Step number 13 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00369 0.00465 0.00514 0.00663 0.00879 0.01156 0.01588 0.01767 0.01888 0.02216 0.02250 0.02277 0.02285 0.02305 0.02310 0.02325 0.02658 0.02688 0.03427 0.03499 0.03707 0.04105 0.04706 0.04881 0.04942 0.05118 0.05446 0.05482 0.05518 0.05594 0.05904 0.06180 0.06553 0.06788 0.07788 0.08613 0.08638 0.09359 0.09697 0.10251 0.11082 0.11706 0.12409 0.12459 0.13033 0.15302 0.15791 0.15991 0.16000 0.16001 0.16006 0.16015 0.16030 0.16073 0.16930 0.19310 0.20710 0.22028 0.22156 0.22417 0.22878 0.23666 0.23880 0.24922 0.24991 0.25370 0.26308 0.27255 0.28662 0.29483 0.29816 0.30233 0.30394 0.31624 0.32321 0.33033 0.34264 0.34294 0.34321 0.34535 0.34593 0.34675 0.34712 0.34737 0.34756 0.34819 0.34893 0.35180 0.35867 0.35907 0.36015 0.36166 0.36214 0.36850 0.38640 0.39794 0.41189 0.42174 0.43356 0.44897 0.46197 0.48000 0.48468 0.49459 0.50254 0.53953 0.56358 0.57788 0.61000 0.65062 -5.61507307e-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 3.33773 3.32913 2.68290 2.74636 2.68893 2.72761 2.57560 2.74672 2.54186 2.49649 2.50633 2.57512 2.92119 2.90017 2.87296 2.88737 2.05857 2.05856 2.06682 2.89722 2.06867 2.07181 2.05539 2.05669 2.64700 2.64248 2.89310 2.06809 2.06937 2.63212 2.62628 2.04211 2.06719 2.06698 2.06975 2.62286 2.04341 2.62346 2.04470 2.03816 2.03852 1.88544 1.88604 2.13433 1.90991 2.23293 1.79086 1.79102 1.86199 1.85561 1.96249 1.91464 1.90420 1.96176 1.75476 1.95763 1.84826 1.98543 1.95698 1.94770 1.78851 1.88269 1.91965 1.99114 1.95056 1.92492 1.99736 1.89920 1.86617 1.91033 1.91906 1.86695 1.96756 1.88799 1.89883 1.91898 1.88522 1.90448 2.15555 2.08405 2.04285 1.99088 1.90284 1.88650 1.91366 1.90870 1.85634 2.13742 2.01637 2.12935 2.13542 2.07221 2.07554 1.93602 1.94985 1.93786 1.87563 1.88144 1.88009 2.07084 2.10161 2.11073 2.06835 2.10466 2.11018 1.92761 2.14222 2.21332 2.07556 2.08826 2.11936 2.00525 2.12450 2.15341 0.28589 2.32844 -1.80094 -0.57472 1.54090 -2.61380 0.15047 -1.85254 2.27464 -0.49936 -2.60586 1.57718 -3.04659 -0.01396 1.49953 -2.65792 -0.59118 -1.51167 0.61407 2.68081 0.01590 -3.13450 3.04066 -0.10973 0.00795 -3.12586 -0.01021 3.14063 0.00114 3.13479 3.08193 0.97381 -1.10272 -1.19417 2.98090 0.90437 0.92766 -1.18046 3.02620 -0.87362 2.31038 -2.93572 0.24828 1.21969 -1.87949 0.64068 2.67056 -1.41402 -1.45506 0.57482 2.77344 2.59741 -1.65590 0.54272 0.90431 -1.23853 3.03384 2.88130 0.73846 -1.27236 -1.16640 2.97395 0.96313 1.05441 -1.09097 -3.10191 -3.09197 1.04582 -0.96511 -1.04597 3.09183 1.08089 0.00848 -3.12248 3.10859 -0.02237 3.11749 -0.02814 0.01560 -3.13003 3.06563 -1.12524 0.97397 -1.07807 1.01424 3.11346 0.95105 3.04336 -1.14061 -3.11758 0.02059 0.01407 -3.13095 -0.00072 3.14063 -3.13827 0.00308 3.14034 0.00189 0.00219 -3.13626 3.13638 -0.00838 -0.00497 3.13345 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -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 -0.00001 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 -0.00001 0.00002 -0.00001 -0.00001 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 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00002 0.00000 -0.00001 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0.00002 0.00004 -0.00000 -0.00009 -0.00008 0.00006 -0.00003 -0.00002 0.00003 -0.00006 -0.00005 -0.00014 -0.00015 -0.00016 -0.00005 -0.00007 -0.00007 -0.00008 -0.00009 -0.00010 -0.00005 -0.00005 0.00006 0.00006 0.00008 0.00005 -0.00002 -0.00006 0.00003 0.00004 0.00003 0.00006 0.00007 0.00006 0.00005 0.00006 0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00003 -0.00000 0.00001 0.00004 -0.00004 0.00001 -0.00004 0.00000 0.00008 0.00003 0.00005 0.00001 0.00003 0.00007 0.00000 0.00002 0.00001 0.00002 0.00003 0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00004 -0.00001 -0.00003 -0.00000 -0.00001 0.00001 -0.00009 0.00001 -0.00001 0.00004 0.00002 0.00001 0.00004 -0.00001 0.00001 -0.00000 -0.00005 0.00001 0.00001 -0.00003 0.00001 -0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00004 -0.00004 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00002 -0.00002 0.00006 -0.00004 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00005 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00013 0.00008 0.00005 -0.00005 -0.00001 -0.00005 -0.00016 -0.00006 -0.00011 0.00012 0.00010 0.00011 0.00002 0.00003 -0.00011 -0.00014 -0.00014 -0.00012 -0.00015 -0.00015 -0.00023 0.00006 -0.00022 0.00008 0.00018 -0.00008 0.00032 0.00001 -0.00032 -0.00005 0.00012 0.00012 0.00016 0.00008 0.00009 0.00013 0.00015 0.00015 0.00019 -0.00001 -0.00014 -0.00006 -0.00020 -0.00010 -0.00023 -0.00004 -0.00002 -0.00001 -0.00010 -0.00008 -0.00007 -0.00004 -0.00002 -0.00001 0.00001 -0.00006 -0.00005 0.00006 -0.00001 0.00000 0.00002 -0.00004 -0.00003 -0.00019 -0.00020 -0.00020 -0.00013 -0.00014 -0.00014 -0.00015 -0.00016 -0.00016 -0.00005 -0.00010 0.00008 0.00004 0.00010 0.00007 -0.00003 -0.00006 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00006 -0.00005 -0.00002 -0.00001 0.00000 -0.00000 0.00003 0.00003 -0.00002 -0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00003 0.00002 3.33776 3.32919 2.68290 2.74639 2.68894 2.72763 2.57563 2.74672 2.54183 2.49648 2.50633 2.57514 2.92117 2.90020 2.87296 2.88739 2.05857 2.05856 2.06682 2.89722 2.06867 2.07182 2.05538 2.05668 2.64701 2.64251 2.89312 2.06810 2.06937 2.63214 2.62629 2.04211 2.06719 2.06699 2.06975 2.62287 2.04340 2.62346 2.04470 2.03817 2.03852 1.88542 1.88605 2.13437 1.90991 2.23290 1.79086 1.79102 1.86201 1.85552 1.96251 1.91463 1.90424 1.96178 1.75477 1.95767 1.84826 1.98545 1.95698 1.94765 1.78852 1.88269 1.91961 1.99114 1.95056 1.92493 1.99736 1.89923 1.86617 1.91037 1.91902 1.86694 1.96757 1.88800 1.89886 1.91895 1.88523 1.90447 2.15553 2.08411 2.04281 1.99087 1.90286 1.88649 1.91366 1.90870 1.85634 2.13739 2.01635 2.12940 2.13543 2.07220 2.07555 1.93603 1.94984 1.93785 1.87564 1.88144 1.88008 2.07081 2.10163 2.11075 2.06836 2.10466 2.11017 1.92762 2.14220 2.21333 2.07556 2.08825 2.11937 2.00525 2.12451 2.15340 0.28602 2.32852 -1.80089 -0.57477 1.54089 -2.61385 0.15031 -1.85260 2.27454 -0.49924 -2.60576 1.57729 -3.04657 -0.01393 1.49942 -2.65806 -0.59132 -1.51179 0.61392 2.68066 0.01567 -3.13443 3.04045 -0.10965 0.00813 -3.12594 -0.00989 3.14064 0.00082 3.13475 3.08204 0.97393 -1.10256 -1.19409 2.98099 0.90450 0.92781 -1.18031 3.02639 -0.87363 2.31024 -2.93579 0.24808 1.21959 -1.87972 0.64064 2.67054 -1.41403 -1.45516 0.57474 2.77336 2.59737 -1.65592 0.54271 0.90432 -1.23858 3.03379 2.88135 0.73845 -1.27236 -1.16638 2.97391 0.96310 1.05422 -1.09117 -3.10211 -3.09210 1.04569 -0.96525 -1.04612 3.09167 1.08073 0.00843 -3.12258 3.10867 -0.02233 3.11758 -0.02807 0.01557 -3.13009 3.06561 -1.12526 0.97394 -1.07808 1.01424 3.11344 0.95104 3.04336 -1.14062 -3.11764 0.02053 0.01405 -3.13096 -0.00072 3.14063 -3.13824 0.00311 3.14032 0.00188 0.00216 -3.13627 3.13641 -0.00837 -0.00494 3.13347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.000689 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.607629e-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 1.7663 1.7617 1.4197 1.4533 1.4229 1.4434 1.3629 1.4535 1.3451 1.3211 1.3263 1.3627 1.5458 1.5347 1.5203 1.5279 1.0894 1.0893 1.0937 1.5331 1.0947 1.0964 1.0877 1.0884 1.4007 1.3983 1.531 1.0944 1.0951 1.3929 1.3898 1.0806 1.0939 1.0938 1.0953 1.388 1.0813 1.3883 1.082 1.0785 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.0279 108.0621 122.2881 109.43 127.9376 102.6085 102.6181 106.6844 106.3186 112.4425 109.7007 109.1027 112.4007 100.5405 112.1639 105.8976 113.7569 112.1269 111.5949 102.4739 107.8701 109.9876 114.0836 111.7588 110.2899 114.4405 108.8164 106.9237 109.454 109.954 106.9686 112.7327 108.1738 108.795 109.9497 108.0152 109.1189 123.5041 119.4073 117.0466 114.0693 109.0244 108.0882 109.6448 109.3603 106.3605 122.465 115.5297 122.0027 122.3506 118.7291 118.9198 110.9259 111.7183 111.031 107.4658 107.7985 107.721 118.6504 120.4132 120.9361 118.5078 120.5879 120.9042 110.4437 122.7403 126.8138 118.9207 119.6486 121.4304 114.8921 121.7249 123.3813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16.3804 133.4095 -103.1863 -32.9289 88.2869 -149.7596 8.6214 -106.1427 130.3274 -28.6114 -149.3049 90.3657 -174.5569 -0.7998 85.9165 -152.2875 -33.8718 -86.6123 35.1836 153.5993 0.9108 -179.5934 174.2172 -6.2871 0.4552 -179.0986 -0.585 179.9448 0.065 179.6105 176.5813 55.795 -63.1812 -68.4209 170.7927 51.8166 53.151 -67.6354 173.3885 -50.0548 132.375 -168.2045 14.2253 69.8832 -107.687 36.7082 153.0115 -81.0171 -83.3685 32.9348 158.9062 148.8208 -94.8758 31.0955 51.813 -70.9624 173.826 165.0861 42.3107 -72.901 -66.8296 170.395 55.1834 60.4134 -62.5083 -177.7264 -177.1571 59.9212 -55.2969 -59.9296 177.1488 61.9306 0.4858 -178.9049 178.1092 -1.2815 178.6188 -1.6123 0.8936 -179.3375 175.6478 -64.4717 55.8045 -61.7689 58.1116 178.3878 54.4911 174.3716 -65.3522 -178.6242 1.1795 0.8061 -179.3902 -0.0413 179.945 -179.8097 0.1765 179.928 0.1082 0.1254 -179.6945 179.7012 -0.4802 -0.285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0511438126 PCM SMD-Coulomb. 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2.293138 1.517647 0.000000 4.456665 6.775839 2.456531 3.101531 5.577571 6.090097 7.262288 3.131006 1.521182 2.540912 0.000000 3.415774 6.740324 2.367617 2.412230 1.439310 2.431588 3.567544 1.539530 3.482359 3.301667 4.574735 0.000000 2.739923 4.521663 2.432594 2.383081 2.883060 3.708452 4.077165 1.526192 3.256943 3.441781 3.446560 2.525227 0.000000 4.023533 6.633263 2.978704 4.309286 6.307953 7.056626 7.935424 3.896153 2.565748 3.907470 1.524555 5.223556 3.914152 0.000000 1.732797 3.974610 2.989837 3.692055 3.649100 4.719258 4.598377 2.565973 4.013773 4.581082 4.024574 3.235244 1.393602 3.956918 0.000000 4.001730 3.978119 3.598339 2.703681 3.345086 3.772646 3.955462 2.527569 4.070044 3.894376 4.003622 3.471490 1.392293 4.665474 2.376133 0.000000 4.666504 8.007553 3.571709 5.253444 7.172490 7.960964 8.981984 4.797834 3.105762 4.571513 2.555059 5.911700 5.116387 1.521956 5.073966 6.034379 0.000000 2.652086 2.687764 4.325629 4.800822 4.615530 5.601327 5.012140 3.845568 5.211128 5.750330 4.930296 4.489254 2.431704 4.700304 1.387205 2.762323 5.915808 0.000000 4.495401 2.698291 4.772232 4.078987 4.369214 4.813062 4.412802 3.818201 5.257278 5.213311 4.918176 4.659956 2.430722 5.323997 2.765129 1.384000 6.772843 2.406574 0.000000 4.232134 5.783592 4.517034 4.003065 1.334009 2.181640 1.309026 3.340129 5.626051 5.302780 6.357750 2.488337 3.166609 6.905066 3.563814 3.459734 7.864094 4.197425 4.100246 0.000000 3.947962 1.727389 5.049420 4.939305 4.907217 5.629227 4.920475 4.319912 5.723517 5.998248 5.306291 5.065251 2.794359 5.321531 2.386044 2.382823 6.702752 1.382815 1.383309 4.427161 0.000000 6.040731 6.862537 5.493972 4.137896 2.057180 1.306842 1.346239 4.167373 6.252631 5.427237 7.046768 3.445798 4.271207 7.945751 5.130265 4.061067 8.961199 5.740013 4.786985 2.060743 5.579794 0.000000 4.709036 8.339854 2.034266 3.207247 5.360744 5.864044 7.408992 3.159969 1.091171 2.169192 2.161932 4.073937 4.239444 2.876794 4.854656 5.141990 2.845250 6.087240 6.323599 6.403325 6.714654 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4.148799 2.533405 4.062766 3.922490 3.929673 3.533085 1.398341 4.521834 2.387198 0.000000 4.735889 7.928991 3.557623 5.247789 7.185597 8.030663 9.025480 4.779393 3.122713 4.602042 2.570787 5.903348 5.055457 1.530965 5.047949 5.917480 0.000000 2.679595 2.719369 4.374577 4.840846 4.697420 5.770913 5.152746 3.869346 5.282775 5.825884 4.983229 4.532957 2.443364 4.670818 1.392857 2.775614 5.867619 0.000000 4.543460 2.729576 4.790857 4.090392 4.511094 5.074517 4.641872 3.832570 5.262812 5.252999 4.858057 4.730017 2.442661 5.180908 2.779973 1.389765 6.645391 2.421428 0.000000 4.250677 5.909234 4.558776 4.012597 1.345095 2.210570 1.326292 3.355784 5.669732 5.313732 6.382210 2.515142 3.219056 6.895111 3.604087 3.565380 7.871841 4.263442 4.224305 0.000000 3.981840 1.761699 5.079539 4.961135 5.018608 5.845419 5.113052 4.334661 5.759126 6.054797 5.300316 5.120204 2.800877 5.226377 2.391715 2.387563 6.603005 1.387958 1.388275 4.524230 0.000000 6.138076 7.155967 5.590842 4.231881 2.094991 1.321087 1.362697 4.266615 6.350211 5.493010 7.150746 3.495698 4.453564 8.022271 5.286555 4.342244 9.044901 5.938619 5.096876 2.098958 5.839012 0.000000 4.824338 8.393558 2.041108 3.235159 5.393396 5.928800 7.469189 3.188249 1.089350 2.178441 2.178630 4.085869 4.264001 2.903707 4.912456 5.131224 2.884103 6.140250 6.320813 6.443466 6.735534 7.130360 0.000000 6.075513 8.014105 3.246364 2.057915 4.976380 4.942574 6.672814 3.200054 2.202186 1.089343 2.696016 4.265498 4.112566 4.211767 5.334772 4.225675 4.967139 6.370763 5.463207 6.059380 6.404239 6.015618 2.796302 0.000000 5.669605 8.649984 2.724546 2.087776 4.229368 4.247556 6.219567 2.829255 2.177229 1.093717 3.477979 3.315686 4.227675 4.738909 5.344774 4.765383 5.178206 6.604821 6.137899 5.496954 6.920396 5.512431 2.398290 1.791422 0.000000 4.644532 5.995696 2.806561 2.747287 5.281240 5.784301 6.765175 2.953570 2.147529 2.663610 1.094693 4.493732 2.919780 2.160281 3.714812 3.066194 3.501812 4.451466 3.923791 5.938957 4.521257 6.620351 3.062110 2.654852 3.732016 0.000000 5.682721 7.651772 3.384731 3.709830 6.470261 6.896118 8.199310 4.050710 2.124109 2.868354 1.096356 5.456164 4.460454 2.167897 5.168556 4.783297 2.825211 6.011731 5.683857 7.324679 6.222657 7.904428 2.442633 2.657566 3.706458 1.760933 0.000000 2.753541 6.827525 2.588185 3.359703 2.069264 3.295168 3.950076 2.172538 3.946529 4.093846 4.967460 1.087664 2.865920 5.284492 3.083076 4.049913 5.853368 4.343390 5.081975 2.695218 5.182287 4.140185 4.404986 5.119885 4.118742 4.990176 5.921780 0.000000 4.271823 7.872287 2.619103 2.594437 2.077622 2.613400 4.243280 2.148193 3.485340 3.080425 4.805368 1.088354 3.476993 5.568300 4.264027 4.377703 6.088396 5.574386 5.659610 3.326828 6.145414 3.837738 3.861478 4.080533 2.750993 4.874693 5.540430 1.772840 0.000000 3.096837 5.828975 2.659267 4.166548 5.728179 6.687498 7.294241 3.431219 2.835039 4.140834 2.154548 4.667761 3.179820 1.094387 2.995625 4.032430 2.160574 3.720864 4.613224 6.168266 4.458381 7.506165 3.302726 4.624725 4.941225 2.479521 3.063991 4.603384 5.201397 0.000000 4.811164 6.359248 3.956691 4.958446 7.070155 7.848133 8.563419 4.661044 3.491242 4.677600 2.142947 6.080386 4.379252 1.095063 4.416931 4.805481 2.157444 4.856558 5.224315 7.558298 5.229877 8.662611 3.878407 4.778068 5.590302 2.435773 2.487238 6.196420 6.521161 1.752710 0.000000 4.917110 4.862846 3.849692 2.294822 3.523837 3.705719 4.212962 2.699743 4.035216 3.517488 3.998748 3.681156 2.139116 4.911123 3.368246 1.080639 6.282463 3.856238 2.133485 3.842815 3.364688 4.079663 5.111885 3.634788 4.334535 3.088171 4.682263 4.433470 4.329770 4.626300 5.205390 0.000000 4.894303 8.015976 4.360689 6.166630 7.884074 8.829183 9.640871 5.552702 4.138979 5.636434 3.513235 6.619146 5.639036 2.176416 5.375098 6.523076 1.093908 6.027605 7.089249 8.447662 6.846648 9.784370 3.923623 6.022771 6.219594 4.319943 3.801765 6.428554 6.889524 2.520357 2.470809 7.013973 0.000000 4.423869 8.309901 3.098812 5.041543 6.741238 7.609219 8.699194 4.464832 2.863397 4.352841 2.885274 5.368636 4.993877 2.186225 5.003475 6.031099 1.093801 6.004850 6.899629 7.501900 6.866985 8.687343 2.383636 4.905838 4.732725 3.877044 3.254449 5.242774 5.440296 2.509002 3.077938 6.382096 1.763880 0.000000 5.778631 8.716770 4.221466 5.647349 7.875092 8.594561 9.758753 5.424473 3.436232 4.777894 2.809813 6.594394 5.812443 2.178757 5.972530 6.548478 1.095265 6.790577 7.314195 8.657464 7.404624 9.659042 3.041138 4.952407 5.313391 3.797327 2.621919 6.662010 6.660063 3.076842 2.542072 6.771516 1.768812 1.767853 0.000000 2.781345 2.862540 5.066219 5.818383 5.485353 6.641489 5.860286 4.738051 6.040640 6.731337 5.713428 5.274908 3.419386 5.148081 2.152724 3.856930 6.191975 1.081325 3.402630 4.945161 2.153786 6.768394 6.801756 7.320488 7.476830 5.294744 6.742393 4.894444 6.311893 4.129963 5.285898 4.937558 6.168551 6.329760 7.177042 0.000000 5.625161 2.879259 5.696960 4.686802 5.199925 5.540397 5.044302 4.685654 6.011451 5.836266 5.521018 5.573896 3.419403 5.954053 3.861959 2.152342 7.459913 3.403001 1.082008 4.884184 2.154309 5.413752 7.091132 5.877468 6.734878 4.495567 6.219542 6.026288 6.445540 5.502802 5.878019 2.462981 7.925023 7.784246 8.041073 4.298767 0.000000 3.558806 5.410806 4.583616 4.502909 2.131141 3.237294 2.153284 3.558020 5.833866 5.752383 6.436523 2.834346 3.147976 6.708318 3.091031 3.685809 7.652254 3.624175 4.144715 1.078546 4.104126 3.156650 6.582973 6.552894 6.015978 6.034932 7.454675 2.626907 3.782785 5.857511 7.345619 4.235953 8.102955 7.298346 8.529822 4.136238 4.927263 0.000000 7.204476 7.833345 6.516804 4.940457 3.135201 2.099452 2.153652 5.187549 7.149489 6.141975 7.931888 4.484490 5.385506 8.900278 6.281883 5.096302 9.949432 6.863668 5.775044 3.140453 6.621904 1.078736 7.927615 6.537233 6.114071 7.355310 8.607527 5.182034 4.699013 8.444375 9.504866 4.681383 10.727170 9.613052 10.505951 7.713464 5.920916 4.169585 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2550773 0.2330232 0.1557881 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= 618 617 618 618 618 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 2207.5758449969 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 -0.0501766831 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 2209.5716691673 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 -0.0509946331 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 2211.5093525779 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 -0.0507170835 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 2207.2020941637 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 -0.0504598098 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 2213.0351150033 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 -0.0509508912 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 2210.6255986406 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 -0.0507178147 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 2210.7687249720 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 -0.0507419296 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 2210.6214168982 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 -0.0507522275 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 2210.0673882334 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 -0.0507254664 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 2209.9902585053 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 -0.0507165435 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 2210.0730921736 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 -0.0507223611 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 2210.1163965932 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 -0.0507253210 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.44D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.73D-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= 619 619 619 619 619 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.72628523357 -1816.94464313308 -0.218357899515 -1817.23396606385 -0.289322930768 -1817.24806184165 -0.014095777797 -1817.25901030171 -0.010948460064 -1817.25938724070 -0.000376938992 -1817.25942894364 -0.000041702932 -1817.25943155398 -0.000002610347 -1817.25943181706 -0.000000263073 -1817.25943184143 -0.000000024372 -1817.25943184409 -0.000000002665 -1817.25943184428 -0.000000000186 -1817.25943184444 -0.000000000163 -1817.25943184428 0.000000000157 -1817.25943184448 -0.000000000196 -1817.25943184 15 1.812066497561e+03 -8.742756359047e+03 2.880395787117e+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. 2.22539554e+00 1.23818493e-01 -2.61780182e-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 -0.006130485 0.000598816 0.014302849 0.006724466 -0.013844241 -0.001605341 -0.007229281 0.000115081 0.013794389 0.008542157 0.003794947 -0.011878352 -0.008119329 -0.003185884 0.009121228 -0.004759934 0.014277250 -0.011772401 0.014388943 -0.005320751 -0.000960825 0.010324171 -0.004490172 0.005936534 -0.010085494 0.003440919 -0.007771528 -0.009934120 0.007329595 -0.005550955 0.000291002 -0.002372056 -0.004301864 -0.005008909 0.004306663 0.007200269 -0.000015328 -0.000818707 -0.001423394 0.000472443 -0.002951896 0.000311333 0.002543314 -0.001500960 -0.004861180 0.000661448 0.002217895 -0.004289956 -0.003018229 0.000381986 0.002488635 -0.000198946 -0.003621497 0.003425178 0.002330456 0.000304360 -0.004684956 -0.002934309 -0.010269551 0.014053745 -0.003516970 0.007124888 0.000958581 0.013971647 0.006339733 -0.010851171 0.000951713 -0.000465652 0.000939920 0.000696806 -0.001219027 -0.000270691 0.001330270 0.000203516 0.001736600 0.001978056 0.000946724 0.000847091 -0.001223566 0.000911950 -0.000647171 -0.000482920 -0.001658899 -0.000983733 -0.001371738 -0.000632621 -0.002511465 0.001821176 0.000478372 0.000976895 -0.000435947 -0.001566581 -0.001103344 -0.000941597 0.001730935 0.000414241 -0.000806960 -0.001932455 0.001277781 0.000992702 0.001777429 0.000932167 -0.001258921 0.000747709 -0.001820094 -0.000009414 -0.000338574 0.000273596 0.000643501 -0.000826304 -0.000679411 -0.001371391 -0.000171516 -0.000449342 0.000189516 0.000158580 -0.000573854 0.014388943 0.005294552 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26435872221 -1817.26436280285 -0.000004080645 -1817.26436281874 -0.000000015883 -1817.26436285318 -0.000000034447 -1817.26436285498 -0.000000001799 -1817.26436285547 -0.000000000491 -1817.26436285552 -0.000000000048 -1817.26436285550 0.000000000025 -1817.26436285543 0.000000000063 -1817.26436286 9 1.811339733953e+03 -8.696241142393e+03 2.857564744327e+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) PT124096.700S Wed Sep 8 17:00:36 2021 2.27919163e+00 1.00825394e-01 -3.69900596e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2643629 4.499E-9 1.045E-5 -5.2082017,-2.3386503,7.546852,-7.1031539,3.8796732,-0.5480068 C01 [X(C15H17Cl2N3O2)] -2.2574611 0.2374629 -0.4349567 -0.000000436 0.000007014 0.000006901 0.000010763 -0.000020383 -0.000003102 0.000002878 0.000012529 0.000021214 0.000010739 0.000013130 -0.000000050 0.000007008 -0.000025279 -0.000008012 0.000014719 0.000001131 -0.000021864 -0.000013158 -0.000035621 -0.000035701 -0.000003983 -0.000009420 -0.000005963 0.000006731 0.000001950 0.000003271 -0.000010458 -0.000000454 -0.000002741 -0.000001609 -0.000004937 0.000001764 -0.000008137 -0.000007476 0.000000228 -0.000002818 0.000019952 0.000003356 0.000000942 0.000004178 -0.000000143 0.000007686 0.000003703 -0.000015839 0.000006611 -0.000010798 -0.000007342 -0.000001397 0.000001350 0.000007756 -0.000001097 -0.000018291 0.000020928 0.000002625 -0.000006330 -0.000004718 0.000002803 0.000046428 0.000019772 -0.000008578 0.000018291 -0.000005192 -0.000005160 0.000030350 0.000020015 -0.000002792 -0.000003833 0.000000086 -0.000002053 -0.000001160 -0.000001730 0.000001679 -0.000001638 -0.000001700 -0.000003589 0.000000744 -0.000001477 -0.000003459 -0.000004462 0.000001535 -0.000003170 0.000000324 -0.000001561 0.000000597 -0.000002916 0.000000322 0.000002174 -0.000003268 0.000004995 -0.000001437 -0.000002121 0.000002854 -0.000003003 -0.000000783 -0.000000408 -0.000000633 -0.000000348 0.000005827 0.000002354 0.000002550 0.000004097 -0.000001122 0.000000769 0.000003668 0.000002488 0.000003030 -0.000001483 -0.000002832 -0.000001414 -0.000000539 -0.000002662 -0.000004462 -0.000000332 0.000000788 -0.000002029 -0.000008692 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-BELVIS8 PAULAPLA Optimization propiconazole_RR CONF61 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 CONF61 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/CONF61/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 1.7663 1.7617 1.4197 1.4533 1.4229 1.4434 1.3629 1.4535 1.3451 1.3211 1.3263 1.3627 1.5458 1.5347 1.5203 1.5279 1.0894 1.0893 1.0937 1.5331 1.0947 1.0964 1.0877 1.0884 1.4007 1.3983 1.531 1.0944 1.0951 1.3929 1.3898 1.0806 1.0939 1.0938 1.0953 1.388 1.0813 1.3883 1.082 1.0785 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.0279 108.0621 122.2881 109.43 127.9376 102.6085 102.6181 106.6844 106.3186 112.4425 109.7007 109.1027 112.4007 100.5405 112.1639 105.8976 113.7569 112.1269 111.5949 102.4739 107.8701 109.9876 114.0836 111.7588 110.2899 114.4405 108.8164 106.9237 109.454 109.954 106.9686 112.7327 108.1738 108.795 109.9497 108.0152 109.1189 123.5041 119.4073 117.0466 114.0693 109.0244 108.0882 109.6448 109.3603 106.3605 122.465 115.5297 122.0027 122.3506 118.7291 118.9198 110.9259 111.7183 111.031 107.4658 107.7985 107.721 118.6504 120.4132 120.9361 118.5078 120.5879 120.9042 110.4437 122.7403 126.8138 118.9207 119.6486 121.4304 114.8921 121.7249 123.3813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16.3804 133.4095 -103.1863 -32.9289 88.2869 -149.7596 8.6214 -106.1427 130.3274 -28.6114 -149.3049 90.3657 -174.5569 -0.7998 85.9165 -152.2875 -33.8718 -86.6123 35.1836 153.5993 0.9108 -179.5934 174.2172 -6.2871 0.4552 -179.0986 -0.585 179.9448 0.065 179.6105 176.5813 55.795 -63.1812 -68.4209 170.7927 51.8166 53.151 -67.6354 173.3885 -50.0548 132.375 -168.2045 14.2253 69.8832 -107.687 36.7082 153.0115 -81.0171 -83.3685 32.9348 158.9062 148.8208 -94.8758 31.0955 51.813 -70.9624 173.826 165.0861 42.3107 -72.901 -66.8296 170.395 55.1834 60.4134 -62.5083 -177.7264 -177.1571 59.9212 -55.2969 -59.9296 177.1488 61.9306 0.4858 -178.9049 178.1092 -1.2815 178.6188 -1.6123 0.8936 -179.3375 175.6478 -64.4717 55.8045 -61.7689 58.1116 178.3878 54.4911 174.3716 -65.3522 -178.6242 1.1795 0.8061 -179.3902 -0.0413 179.945 -179.8097 0.1765 179.928 0.1082 0.1254 -179.6945 179.7012 -0.4802 -0.285 179.5336 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00179 0.00271 0.00304 0.00340 0.00462 0.00772 0.00803 0.00897 0.01079 0.01299 0.01736 0.01801 0.02084 0.02402 0.02471 0.02545 0.02725 0.02985 0.03379 0.03505 0.03672 0.03741 0.03864 0.03954 0.04157 0.04244 0.04402 0.04490 0.04611 0.05110 0.05794 0.05939 0.06073 0.06158 0.06628 0.07082 0.07263 0.07327 0.08257 0.08916 0.09115 0.09673 0.10527 0.11018 0.11235 0.11285 0.11712 0.11787 0.11972 0.12013 0.12271 0.12331 0.13372 0.14127 0.14729 0.15380 0.15533 0.15767 0.18307 0.19072 0.19564 0.20179 0.20628 0.20896 0.21351 0.22402 0.22507 0.22995 0.23975 0.24193 0.25248 0.25354 0.25950 0.26405 0.27357 0.27843 0.28666 0.29151 0.30191 0.30975 0.32028 0.32571 0.32703 0.32933 0.33138 0.33248 0.33481 0.33846 0.34033 0.34117 0.34445 0.34633 0.34750 0.35119 0.36031 0.36257 0.36449 0.36610 0.37092 0.37387 0.38418 0.38546 0.40997 0.41796 0.42769 0.45621 0.46478 0.48789 0.50438 0.54805 0.56499 Angle between quadratic step and forces= 72.08 degrees. 1 2 0.00040553 0.00000009 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33773 3.32913 2.68290 2.74636 2.68893 2.72761 2.57560 2.74672 2.54186 2.49649 2.50633 2.57512 2.92119 2.90017 2.87296 2.88737 2.05857 2.05856 2.06682 2.89722 2.06867 2.07181 2.05539 2.05669 2.64700 2.64248 2.89310 2.06809 2.06937 2.63212 2.62628 2.04211 2.06719 2.06698 2.06975 2.62286 2.04341 2.62346 2.04470 2.03816 2.03852 1.88544 1.88604 2.13433 1.90991 2.23293 1.79086 1.79102 1.86199 1.85561 1.96249 1.91464 1.90420 1.96176 1.75476 1.95763 1.84826 1.98543 1.95698 1.94770 1.78851 1.88269 1.91965 1.99114 1.95056 1.92492 1.99736 1.89920 1.86617 1.91033 1.91906 1.86695 1.96756 1.88799 1.89883 1.91898 1.88522 1.90448 2.15555 2.08405 2.04285 1.99088 1.90284 1.88650 1.91366 1.90870 1.85634 2.13742 2.01637 2.12935 2.13542 2.07221 2.07554 1.93602 1.94985 1.93786 1.87563 1.88144 1.88009 2.07084 2.10161 2.11073 2.06835 2.10466 2.11018 1.92761 2.14222 2.21332 2.07556 2.08826 2.11936 2.00525 2.12450 2.15341 0.28589 2.32844 -1.80094 -0.57472 1.54090 -2.61380 0.15047 -1.85254 2.27464 -0.49936 -2.60586 1.57718 -3.04659 -0.01396 1.49953 -2.65792 -0.59118 -1.51167 0.61407 2.68081 0.01590 -3.13450 3.04066 -0.10973 0.00795 -3.12586 -0.01021 3.14063 0.00114 3.13479 3.08193 0.97381 -1.10272 -1.19417 2.98090 0.90437 0.92766 -1.18046 3.02620 -0.87362 2.31038 -2.93572 0.24828 1.21969 -1.87949 0.64068 2.67056 -1.41402 -1.45506 0.57482 2.77344 2.59741 -1.65590 0.54272 0.90431 -1.23853 3.03384 2.88130 0.73846 -1.27236 -1.16640 2.97395 0.96313 1.05441 -1.09097 -3.10191 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0.00057 0.00006 0.00006 -0.00010 -0.00009 -0.00009 -0.00011 -0.00009 -0.00009 -0.00026 0.00006 -0.00025 0.00007 0.00016 -0.00009 0.00033 -0.00000 -0.00031 -0.00005 0.00017 0.00014 0.00018 0.00013 0.00010 0.00014 0.00017 0.00014 0.00018 -0.00012 -0.00025 -0.00020 -0.00033 -0.00019 -0.00032 -0.00020 -0.00015 -0.00017 -0.00033 -0.00028 -0.00030 -0.00021 -0.00016 -0.00018 -0.00006 -0.00017 -0.00014 0.00005 -0.00006 -0.00004 -0.00003 -0.00014 -0.00012 -0.00050 -0.00051 -0.00051 -0.00038 -0.00039 -0.00039 -0.00042 -0.00043 -0.00043 -0.00003 -0.00009 0.00010 0.00004 0.00010 0.00006 -0.00002 -0.00006 -0.00021 -0.00020 -0.00021 -0.00017 -0.00016 -0.00017 -0.00019 -0.00018 -0.00019 -0.00008 -0.00008 -0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00003 -0.00000 -0.00003 -0.00000 0.00005 0.00002 0.00006 0.00003 0.00007 0.00011 -0.00001 0.00001 0.00002 0.00004 0.00005 0.00001 -0.00005 -0.00003 -0.00001 0.00002 -0.00004 0.00004 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 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-0.00009 0.00033 -0.00000 -0.00031 -0.00005 0.00017 0.00014 0.00018 0.00013 0.00010 0.00014 0.00017 0.00014 0.00018 -0.00012 -0.00025 -0.00020 -0.00033 -0.00019 -0.00032 -0.00020 -0.00015 -0.00017 -0.00033 -0.00028 -0.00030 -0.00021 -0.00016 -0.00018 -0.00006 -0.00017 -0.00014 0.00005 -0.00006 -0.00004 -0.00003 -0.00014 -0.00012 -0.00050 -0.00051 -0.00051 -0.00038 -0.00039 -0.00039 -0.00042 -0.00043 -0.00043 -0.00003 -0.00009 0.00010 0.00004 0.00010 0.00006 -0.00002 -0.00006 -0.00021 -0.00020 -0.00021 -0.00017 -0.00016 -0.00017 -0.00019 -0.00018 -0.00019 -0.00008 -0.00008 -0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00003 -0.00000 -0.00003 -0.00000 0.00005 0.00002 0.00006 0.00003 3.33780 3.32924 2.68288 2.74637 2.68894 2.72765 2.57565 2.74672 2.54181 2.49647 2.50632 2.57514 2.92116 2.90021 2.87297 2.88739 2.05857 2.05857 2.06682 2.89722 2.06867 2.07182 2.05538 2.05668 2.64701 2.64251 2.89313 2.06810 2.06938 2.63215 2.62629 2.04211 2.06719 2.06699 2.06976 2.62288 2.04340 2.62346 2.04470 2.03818 2.03852 1.88539 1.88609 2.13438 1.90991 2.23289 1.79084 1.79101 1.86202 1.85552 1.96253 1.91459 1.90424 1.96179 1.75479 1.95772 1.84825 1.98546 1.95697 1.94760 1.78857 1.88270 1.91958 1.99111 1.95058 1.92491 1.99737 1.89926 1.86614 1.91038 1.91901 1.86692 1.96755 1.88801 1.89886 1.91899 1.88520 1.90446 2.15554 2.08412 2.04279 1.99087 1.90288 1.88648 1.91365 1.90870 1.85633 2.13738 2.01634 2.12942 2.13544 2.07218 2.07556 1.93603 1.94984 1.93785 1.87564 1.88144 1.88009 2.07078 2.10163 2.11076 2.06835 2.10465 2.11018 1.92763 2.14220 2.21333 2.07556 2.08824 2.11938 2.00526 2.12451 2.15339 0.28643 2.32889 -1.80048 -0.57492 1.54078 -2.61399 0.14979 -1.85311 2.27404 -0.49882 -2.60533 1.57775 -3.04654 -0.01390 1.49942 -2.65801 -0.59126 -1.51178 0.61398 2.68072 0.01564 -3.13444 3.04042 -0.10966 0.00811 -3.12595 -0.00988 3.14062 0.00083 3.13474 3.08210 0.97395 -1.10254 -1.19404 2.98099 0.90451 0.92783 -1.18032 3.02638 -0.87375 2.31013 -2.93592 0.24795 1.21950 -1.87981 0.64048 2.67040 -1.41418 -1.45539 0.57454 2.77314 2.59721 -1.65606 0.54254 0.90425 -1.23870 3.03369 2.88134 0.73840 -1.27240 -1.16643 2.97381 0.96302 1.05392 -1.09148 -3.10242 -3.09235 1.04543 -0.96551 -1.04639 3.09140 1.08046 0.00844 -3.12257 3.10869 -0.02232 3.11759 -0.02808 0.01557 -3.13009 3.06542 -1.12545 0.97376 -1.07824 1.01408 3.11329 0.95086 3.04318 -1.14080 -3.11766 0.02051 0.01404 -3.13098 -0.00073 3.14061 -3.13824 0.00310 3.14031 0.00189 0.00216 -3.13626 3.13643 -0.00836 -0.00491 3.13348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.001904 0.000406 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.282848e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2210.1163965932 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 -0.0507253210 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.379546 0.000000 3.047099 6.799944 0.000000 4.590967 6.671016 2.280416 0.000000 4.247323 6.602668 3.685444 2.994044 0.000000 5.559720 7.370262 4.522848 3.196127 1.362949 0.000000 5.529026 6.297882 5.684427 4.709277 2.194214 2.262232 0.000000 3.202927 6.096323 1.419727 1.422919 2.497752 3.293738 4.375463 0.000000 4.335993 7.430422 1.453313 2.311416 4.684841 5.223308 6.650893 2.324833 0.000000 5.202840 7.752057 2.287312 1.443388 4.179593 4.331545 6.065623 2.319835 1.520303 0.000000 4.606925 6.803682 2.474295 3.078543 5.606447 6.179091 7.324101 3.131643 1.527930 2.552939 0.000000 3.438004 6.829175 2.374554 2.428430 1.453500 2.467133 3.604711 1.545828 3.498041 3.291069 4.577302 0.000000 2.781682 4.562544 2.456527 2.410256 2.962725 3.878317 4.191988 1.534703 3.293193 3.491637 3.444676 2.559891 0.000000 4.127576 6.570943 2.963763 4.267096 6.305454 7.118397 7.966556 3.855399 2.573625 3.916246 1.533144 5.197972 3.839421 0.000000 1.766251 4.012029 3.039719 3.733541 3.707702 4.856913 4.699309 2.586626 4.090637 4.652797 4.086558 3.263599 1.400733 3.943105 0.000000 4.048452 4.014899 3.605039 2.708554 3.478751 4.024853 4.148799 2.533405 4.062766 3.922490 3.929673 3.533085 1.398341 4.521834 2.387198 0.000000 4.735889 7.928991 3.557623 5.247789 7.185597 8.030663 9.025480 4.779393 3.122713 4.602042 2.570787 5.903348 5.055457 1.530965 5.047949 5.917480 0.000000 2.679595 2.719369 4.374577 4.840846 4.697420 5.770913 5.152746 3.869346 5.282775 5.825884 4.983229 4.532957 2.443364 4.670818 1.392857 2.775614 5.867619 0.000000 4.543460 2.729576 4.790857 4.090392 4.511094 5.074517 4.641872 3.832570 5.262812 5.252999 4.858057 4.730017 2.442661 5.180908 2.779973 1.389765 6.645391 2.421428 0.000000 4.250677 5.909234 4.558776 4.012597 1.345095 2.210570 1.326292 3.355784 5.669732 5.313732 6.382210 2.515142 3.219056 6.895111 3.604087 3.565380 7.871841 4.263442 4.224305 0.000000 3.981840 1.761699 5.079539 4.961135 5.018608 5.845419 5.113052 4.334661 5.759126 6.054797 5.300316 5.120204 2.800877 5.226377 2.391715 2.387563 6.603005 1.387958 1.388275 4.524230 0.000000 6.138076 7.155967 5.590842 4.231881 2.094991 1.321087 1.362697 4.266615 6.350211 5.493010 7.150746 3.495698 4.453564 8.022271 5.286555 4.342244 9.044901 5.938619 5.096876 2.098958 5.839012 0.000000 4.824338 8.393558 2.041108 3.235159 5.393396 5.928800 7.469189 3.188249 1.089350 2.178441 2.178630 4.085869 4.264001 2.903707 4.912456 5.131224 2.884103 6.140250 6.320813 6.443466 6.735534 7.130360 0.000000 6.075513 8.014105 3.246364 2.057915 4.976380 4.942574 6.672814 3.200054 2.202186 1.089343 2.696016 4.265498 4.112566 4.211767 5.334772 4.225675 4.967139 6.370763 5.463207 6.059380 6.404239 6.015618 2.796302 0.000000 5.669605 8.649984 2.724546 2.087776 4.229368 4.247556 6.219567 2.829255 2.177229 1.093717 3.477979 3.315686 4.227675 4.738909 5.344774 4.765383 5.178206 6.604821 6.137899 5.496954 6.920396 5.512431 2.398290 1.791422 0.000000 4.644532 5.995696 2.806561 2.747287 5.281240 5.784301 6.765175 2.953570 2.147529 2.663610 1.094693 4.493732 2.919780 2.160281 3.714812 3.066194 3.501812 4.451466 3.923791 5.938957 4.521257 6.620351 3.062110 2.654852 3.732016 0.000000 5.682721 7.651772 3.384731 3.709830 6.470261 6.896118 8.199310 4.050710 2.124109 2.868354 1.096356 5.456164 4.460454 2.167897 5.168556 4.783297 2.825211 6.011731 5.683857 7.324679 6.222657 7.904428 2.442633 2.657566 3.706458 1.760933 0.000000 2.753541 6.827525 2.588185 3.359703 2.069264 3.295168 3.950076 2.172538 3.946529 4.093846 4.967460 1.087664 2.865920 5.284492 3.083076 4.049913 5.853368 4.343390 5.081975 2.695218 5.182287 4.140185 4.404986 5.119885 4.118742 4.990176 5.921780 0.000000 4.271823 7.872287 2.619103 2.594437 2.077622 2.613400 4.243280 2.148193 3.485340 3.080425 4.805368 1.088354 3.476993 5.568300 4.264027 4.377703 6.088396 5.574386 5.659610 3.326828 6.145414 3.837738 3.861478 4.080533 2.750993 4.874693 5.540430 1.772840 0.000000 3.096837 5.828975 2.659267 4.166548 5.728179 6.687498 7.294241 3.431219 2.835039 4.140834 2.154548 4.667761 3.179820 1.094387 2.995625 4.032430 2.160574 3.720864 4.613224 6.168266 4.458381 7.506165 3.302726 4.624725 4.941225 2.479521 3.063991 4.603384 5.201397 0.000000 4.811164 6.359248 3.956691 4.958446 7.070155 7.848133 8.563419 4.661044 3.491242 4.677600 2.142947 6.080386 4.379252 1.095063 4.416931 4.805481 2.157444 4.856558 5.224315 7.558298 5.229877 8.662611 3.878407 4.778068 5.590302 2.435773 2.487238 6.196420 6.521161 1.752710 0.000000 4.917110 4.862846 3.849692 2.294822 3.523837 3.705719 4.212962 2.699743 4.035216 3.517488 3.998748 3.681156 2.139116 4.911123 3.368246 1.080639 6.282463 3.856238 2.133485 3.842815 3.364688 4.079663 5.111885 3.634788 4.334535 3.088171 4.682263 4.433470 4.329770 4.626300 5.205390 0.000000 4.894303 8.015976 4.360689 6.166630 7.884074 8.829183 9.640871 5.552702 4.138979 5.636434 3.513235 6.619146 5.639036 2.176416 5.375098 6.523076 1.093908 6.027605 7.089249 8.447662 6.846648 9.784370 3.923623 6.022771 6.219594 4.319943 3.801765 6.428554 6.889524 2.520357 2.470809 7.013973 0.000000 4.423869 8.309901 3.098812 5.041543 6.741238 7.609219 8.699194 4.464832 2.863397 4.352841 2.885274 5.368636 4.993877 2.186225 5.003475 6.031099 1.093801 6.004850 6.899629 7.501900 6.866985 8.687343 2.383636 4.905838 4.732725 3.877044 3.254449 5.242774 5.440296 2.509002 3.077938 6.382096 1.763880 0.000000 5.778631 8.716770 4.221466 5.647349 7.875092 8.594561 9.758753 5.424473 3.436232 4.777894 2.809813 6.594394 5.812443 2.178757 5.972530 6.548478 1.095265 6.790577 7.314195 8.657464 7.404624 9.659042 3.041138 4.952407 5.313391 3.797327 2.621919 6.662010 6.660063 3.076842 2.542072 6.771516 1.768812 1.767853 0.000000 2.781345 2.862540 5.066219 5.818383 5.485353 6.641489 5.860286 4.738051 6.040640 6.731337 5.713428 5.274908 3.419386 5.148081 2.152724 3.856930 6.191975 1.081325 3.402630 4.945161 2.153786 6.768394 6.801756 7.320488 7.476830 5.294744 6.742393 4.894444 6.311893 4.129963 5.285898 4.937558 6.168551 6.329760 7.177042 0.000000 5.625161 2.879259 5.696960 4.686802 5.199925 5.540397 5.044302 4.685654 6.011451 5.836266 5.521018 5.573896 3.419403 5.954053 3.861959 2.152342 7.459913 3.403001 1.082008 4.884184 2.154309 5.413752 7.091132 5.877468 6.734878 4.495567 6.219542 6.026288 6.445540 5.502802 5.878019 2.462981 7.925023 7.784246 8.041073 4.298767 0.000000 3.558806 5.410806 4.583616 4.502909 2.131141 3.237294 2.153284 3.558020 5.833866 5.752383 6.436523 2.834346 3.147976 6.708318 3.091031 3.685809 7.652254 3.624175 4.144715 1.078546 4.104126 3.156650 6.582973 6.552894 6.015978 6.034932 7.454675 2.626907 3.782785 5.857511 7.345619 4.235953 8.102955 7.298346 8.529822 4.136238 4.927263 0.000000 7.204476 7.833345 6.516804 4.940457 3.135201 2.099452 2.153652 5.187549 7.149489 6.141975 7.931888 4.484490 5.385506 8.900278 6.281883 5.096302 9.949432 6.863668 5.775044 3.140453 6.621904 1.078736 7.927615 6.537233 6.114071 7.355310 8.607527 5.182034 4.699013 8.444375 9.504866 4.681383 10.727170 9.613052 10.505951 7.713464 5.920916 4.169585 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2550773 0.2330232 0.1557881 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.44D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.73D-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= 619 619 619 619 619 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26436285570 -1817.26436286 1 1.811339733594e+03 -8.696241142220e+03 2.857564744511e+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. 12050 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 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= 1.91D+02 5.44D+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= 3.84D+01 9.78D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 2.81D-01 5.03D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.72D-03 3.41D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 4.88D-06 1.58D-04. 104 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.02D-08 7.92D-06. 47 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 1.63D-11 3.59D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.22D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 739 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.912 -39.533 320.591 27.866 20.113 306.723 324.529 -46.421 332.279 34.221 24.601 334.736 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT102964.700S Wed Sep 8 18:13:09 2021 2.27919132e+00 1.00825626e-01 -3.69900664e-01 3.13912017e+02 -3.95331368e+01 3.20591461e+02 2.78658780e+01 2.01131156e+01 3.06723096e+02 -3.8641 -0.0003 0.0010 0.0010 3.3308 11.8937 25.8123 38.1837 43.6779 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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-0.000001412 -0.000000539 -0.000002663 -0.000004460 -0.000000332 0.000000785 -0.000002032 -0.000008689 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/CONF61 #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 CONF61 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 2210.1163965932 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 -0.0507253210 PCM SMD-Coulomb. 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5.845419 5.113052 4.334661 5.759126 6.054797 5.300316 5.120204 2.800877 5.226377 2.391715 2.387563 6.603005 1.387958 1.388275 4.524230 0.000000 6.138076 7.155967 5.590842 4.231881 2.094991 1.321087 1.362697 4.266615 6.350211 5.493010 7.150746 3.495698 4.453564 8.022271 5.286555 4.342244 9.044901 5.938619 5.096876 2.098958 5.839012 0.000000 4.824338 8.393558 2.041108 3.235159 5.393396 5.928800 7.469189 3.188249 1.089350 2.178441 2.178630 4.085869 4.264001 2.903707 4.912456 5.131224 2.884103 6.140250 6.320813 6.443466 6.735534 7.130360 0.000000 6.075513 8.014105 3.246364 2.057915 4.976380 4.942574 6.672814 3.200054 2.202186 1.089343 2.696016 4.265498 4.112566 4.211767 5.334772 4.225675 4.967139 6.370763 5.463207 6.059380 6.404239 6.015618 2.796302 0.000000 5.669605 8.649984 2.724546 2.087776 4.229368 4.247556 6.219567 2.829255 2.177229 1.093717 3.477979 3.315686 4.227675 4.738909 5.344774 4.765383 5.178206 6.604821 6.137899 5.496954 6.920396 5.512431 2.398290 1.791422 0.000000 4.644532 5.995696 2.806561 2.747287 5.281240 5.784301 6.765175 2.953570 2.147529 2.663610 1.094693 4.493732 2.919780 2.160281 3.714812 3.066194 3.501812 4.451466 3.923791 5.938957 4.521257 6.620351 3.062110 2.654852 3.732016 0.000000 5.682721 7.651772 3.384731 3.709830 6.470261 6.896118 8.199310 4.050710 2.124109 2.868354 1.096356 5.456164 4.460454 2.167897 5.168556 4.783297 2.825211 6.011731 5.683857 7.324679 6.222657 7.904428 2.442633 2.657566 3.706458 1.760933 0.000000 2.753541 6.827525 2.588185 3.359703 2.069264 3.295168 3.950076 2.172538 3.946529 4.093846 4.967460 1.087664 2.865920 5.284492 3.083076 4.049913 5.853368 4.343390 5.081975 2.695218 5.182287 4.140185 4.404986 5.119885 4.118742 4.990176 5.921780 0.000000 4.271823 7.872287 2.619103 2.594437 2.077622 2.613400 4.243280 2.148193 3.485340 3.080425 4.805368 1.088354 3.476993 5.568300 4.264027 4.377703 6.088396 5.574386 5.659610 3.326828 6.145414 3.837738 3.861478 4.080533 2.750993 4.874693 5.540430 1.772840 0.000000 3.096837 5.828975 2.659267 4.166548 5.728179 6.687498 7.294241 3.431219 2.835039 4.140834 2.154548 4.667761 3.179820 1.094387 2.995625 4.032430 2.160574 3.720864 4.613224 6.168266 4.458381 7.506165 3.302726 4.624725 4.941225 2.479521 3.063991 4.603384 5.201397 0.000000 4.811164 6.359248 3.956691 4.958446 7.070155 7.848133 8.563419 4.661044 3.491242 4.677600 2.142947 6.080386 4.379252 1.095063 4.416931 4.805481 2.157444 4.856558 5.224315 7.558298 5.229877 8.662611 3.878407 4.778068 5.590302 2.435773 2.487238 6.196420 6.521161 1.752710 0.000000 4.917110 4.862846 3.849692 2.294822 3.523837 3.705719 4.212962 2.699743 4.035216 3.517488 3.998748 3.681156 2.139116 4.911123 3.368246 1.080639 6.282463 3.856238 2.133485 3.842815 3.364688 4.079663 5.111885 3.634788 4.334535 3.088171 4.682263 4.433470 4.329770 4.626300 5.205390 0.000000 4.894303 8.015976 4.360689 6.166630 7.884074 8.829183 9.640871 5.552702 4.138979 5.636434 3.513235 6.619146 5.639036 2.176416 5.375098 6.523076 1.093908 6.027605 7.089249 8.447662 6.846648 9.784370 3.923623 6.022771 6.219594 4.319943 3.801765 6.428554 6.889524 2.520357 2.470809 7.013973 0.000000 4.423869 8.309901 3.098812 5.041543 6.741238 7.609219 8.699194 4.464832 2.863397 4.352841 2.885274 5.368636 4.993877 2.186225 5.003475 6.031099 1.093801 6.004850 6.899629 7.501900 6.866985 8.687343 2.383636 4.905838 4.732725 3.877044 3.254449 5.242774 5.440296 2.509002 3.077938 6.382096 1.763880 0.000000 5.778631 8.716770 4.221466 5.647349 7.875092 8.594561 9.758753 5.424473 3.436232 4.777894 2.809813 6.594394 5.812443 2.178757 5.972530 6.548478 1.095265 6.790577 7.314195 8.657464 7.404624 9.659042 3.041138 4.952407 5.313391 3.797327 2.621919 6.662010 6.660063 3.076842 2.542072 6.771516 1.768812 1.767853 0.000000 2.781345 2.862540 5.066219 5.818383 5.485353 6.641489 5.860286 4.738051 6.040640 6.731337 5.713428 5.274908 3.419386 5.148081 2.152724 3.856930 6.191975 1.081325 3.402630 4.945161 2.153786 6.768394 6.801756 7.320488 7.476830 5.294744 6.742393 4.894444 6.311893 4.129963 5.285898 4.937558 6.168551 6.329760 7.177042 0.000000 5.625161 2.879259 5.696960 4.686802 5.199925 5.540397 5.044302 4.685654 6.011451 5.836266 5.521018 5.573896 3.419403 5.954053 3.861959 2.152342 7.459913 3.403001 1.082008 4.884184 2.154309 5.413752 7.091132 5.877468 6.734878 4.495567 6.219542 6.026288 6.445540 5.502802 5.878019 2.462981 7.925023 7.784246 8.041073 4.298767 0.000000 3.558806 5.410806 4.583616 4.502909 2.131141 3.237294 2.153284 3.558020 5.833866 5.752383 6.436523 2.834346 3.147976 6.708318 3.091031 3.685809 7.652254 3.624175 4.144715 1.078546 4.104126 3.156650 6.582973 6.552894 6.015978 6.034932 7.454675 2.626907 3.782785 5.857511 7.345619 4.235953 8.102955 7.298346 8.529822 4.136238 4.927263 0.000000 7.204476 7.833345 6.516804 4.940457 3.135201 2.099452 2.153652 5.187549 7.149489 6.141975 7.931888 4.484490 5.385506 8.900278 6.281883 5.096302 9.949432 6.863668 5.775044 3.140453 6.621904 1.078736 7.927615 6.537233 6.114071 7.355310 8.607527 5.182034 4.699013 8.444375 9.504866 4.681383 10.727170 9.613052 10.505951 7.713464 5.920916 4.169585 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2550773 0.2330232 0.1557881 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.44D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.73D-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= 618 617 617 617 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26436285562 -1817.26436286 1 1.811339733629e+03 -8.696241142732e+03 2.857564744990e+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. PT1141.400S Wed Sep 8 18:14:07 2021 GINC-BELVIS8 PAULAPLA 08-Sep-2021 0 Wavefunction propiconazole_RR CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2643629 RMSD=3.236e-09 Dipole=-2.2574613,0.2374632,-0.4349566 Quadrupole=-5.2082023,-2.3386511,7.5468534,-7.1031541,3.8796739,-0.5480064 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.7643572165 -0.7398197583 2.4331808845 0 1.9203504128 -4.2604223142 -0.622505274 0 -1.9000005957 1.263981137 0.4382106757 0 -0.6074775321 1.8713169257 -1.339660588 0 1.654824498 2.2246293426 0.5894473992 0 2.1626948553 3.0997901438 -0.3236738994 0 3.7693431236 1.6746463575 0.3871998301 0 -0.5661455654 1.276032384 -0.0479069151 0 -2.7912709776 1.4847906203 -0.6882872268 0 -1.9338945036 2.4019328315 -1.5456531235 0 -3.1790146423 0.1793031936 -1.3810558519 0 0.2392057188 2.1773764662 0.9157169397 0 0.0280426424 -0.1342427434 -0.1635738548 0 -3.7239178389 -0.9009561598 -0.4394344099 0 -0.0095142484 -1.0764405445 0.8722379336 0 0.6901720214 -0.5061531921 -1.337722142 0 -4.9921812244 -0.4908980829 0.3137020192 0 0.5597620727 -2.3408536485 0.740954918 0 1.2751043476 -1.7566720807 -1.4974222074 0 2.6239612896 1.3813661228 0.9881461726 0 1.1961747617 -2.6637970495 -0.4494705734 0 3.4288618373 2.7312946998 -0.4030588281 0 -3.662669381 1.9979000479 -0.283234353 0 -2.1536823362 2.3481390774 -2.6112365222 0 -1.9794360713 3.4388875302 -1.2008822123 0 -2.3064056929 -0.2094169558 -1.9156620592 0 -3.9318027311 0.4307339687 -2.1374218716 0 0.138123669 1.8136262432 1.9357564571 0 -0.1685837673 3.1845804854 0.8543798618 0 -2.9436392848 -1.1766005187 0.2767139502 0 -3.9283889218 -1.7979981517 -1.0332952141 0 0.7449500827 0.2040235813 -2.1503899981 0 -5.3788365237 -1.322718285 0.9096945792 0 -4.805756059 0.3432217212 0.9962637323 0 -5.7800961828 -0.1827635037 -0.3818895676 0 0.5072383792 -3.051918919 1.5539068854 0 1.7798372934 -2.014786149 -2.4190317128 0 2.4536567846 0.5945601816 1.7059166582 0 4.129486366 3.2431330871 -1.0440103947 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/CONF61 #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 CONF61 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 2210.1163965932 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 -0.0507253210 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.379546 0.000000 3.047099 6.799944 0.000000 4.590967 6.671016 2.280416 0.000000 4.247323 6.602668 3.685444 2.994044 0.000000 5.559720 7.370262 4.522848 3.196127 1.362949 0.000000 5.529026 6.297882 5.684427 4.709277 2.194214 2.262232 0.000000 3.202927 6.096323 1.419727 1.422919 2.497752 3.293738 4.375463 0.000000 4.335993 7.430422 1.453313 2.311416 4.684841 5.223308 6.650893 2.324833 0.000000 5.202840 7.752057 2.287312 1.443388 4.179593 4.331545 6.065623 2.319835 1.520303 0.000000 4.606925 6.803682 2.474295 3.078543 5.606447 6.179091 7.324101 3.131643 1.527930 2.552939 0.000000 3.438004 6.829175 2.374554 2.428430 1.453500 2.467133 3.604711 1.545828 3.498041 3.291069 4.577302 0.000000 2.781682 4.562544 2.456527 2.410256 2.962725 3.878317 4.191988 1.534703 3.293193 3.491637 3.444676 2.559891 0.000000 4.127576 6.570943 2.963763 4.267096 6.305454 7.118397 7.966556 3.855399 2.573625 3.916246 1.533144 5.197972 3.839421 0.000000 1.766251 4.012029 3.039719 3.733541 3.707702 4.856913 4.699309 2.586626 4.090637 4.652797 4.086558 3.263599 1.400733 3.943105 0.000000 4.048452 4.014899 3.605039 2.708554 3.478751 4.024853 4.148799 2.533405 4.062766 3.922490 3.929673 3.533085 1.398341 4.521834 2.387198 0.000000 4.735889 7.928991 3.557623 5.247789 7.185597 8.030663 9.025480 4.779393 3.122713 4.602042 2.570787 5.903348 5.055457 1.530965 5.047949 5.917480 0.000000 2.679595 2.719369 4.374577 4.840846 4.697420 5.770913 5.152746 3.869346 5.282775 5.825884 4.983229 4.532957 2.443364 4.670818 1.392857 2.775614 5.867619 0.000000 4.543460 2.729576 4.790857 4.090392 4.511094 5.074517 4.641872 3.832570 5.262812 5.252999 4.858057 4.730017 2.442661 5.180908 2.779973 1.389765 6.645391 2.421428 0.000000 4.250677 5.909234 4.558776 4.012597 1.345095 2.210570 1.326292 3.355784 5.669732 5.313732 6.382210 2.515142 3.219056 6.895111 3.604087 3.565380 7.871841 4.263442 4.224305 0.000000 3.981840 1.761699 5.079539 4.961135 5.018608 5.845419 5.113052 4.334661 5.759126 6.054797 5.300316 5.120204 2.800877 5.226377 2.391715 2.387563 6.603005 1.387958 1.388275 4.524230 0.000000 6.138076 7.155967 5.590842 4.231881 2.094991 1.321087 1.362697 4.266615 6.350211 5.493010 7.150746 3.495698 4.453564 8.022271 5.286555 4.342244 9.044901 5.938619 5.096876 2.098958 5.839012 0.000000 4.824338 8.393558 2.041108 3.235159 5.393396 5.928800 7.469189 3.188249 1.089350 2.178441 2.178630 4.085869 4.264001 2.903707 4.912456 5.131224 2.884103 6.140250 6.320813 6.443466 6.735534 7.130360 0.000000 6.075513 8.014105 3.246364 2.057915 4.976380 4.942574 6.672814 3.200054 2.202186 1.089343 2.696016 4.265498 4.112566 4.211767 5.334772 4.225675 4.967139 6.370763 5.463207 6.059380 6.404239 6.015618 2.796302 0.000000 5.669605 8.649984 2.724546 2.087776 4.229368 4.247556 6.219567 2.829255 2.177229 1.093717 3.477979 3.315686 4.227675 4.738909 5.344774 4.765383 5.178206 6.604821 6.137899 5.496954 6.920396 5.512431 2.398290 1.791422 0.000000 4.644532 5.995696 2.806561 2.747287 5.281240 5.784301 6.765175 2.953570 2.147529 2.663610 1.094693 4.493732 2.919780 2.160281 3.714812 3.066194 3.501812 4.451466 3.923791 5.938957 4.521257 6.620351 3.062110 2.654852 3.732016 0.000000 5.682721 7.651772 3.384731 3.709830 6.470261 6.896118 8.199310 4.050710 2.124109 2.868354 1.096356 5.456164 4.460454 2.167897 5.168556 4.783297 2.825211 6.011731 5.683857 7.324679 6.222657 7.904428 2.442633 2.657566 3.706458 1.760933 0.000000 2.753541 6.827525 2.588185 3.359703 2.069264 3.295168 3.950076 2.172538 3.946529 4.093846 4.967460 1.087664 2.865920 5.284492 3.083076 4.049913 5.853368 4.343390 5.081975 2.695218 5.182287 4.140185 4.404986 5.119885 4.118742 4.990176 5.921780 0.000000 4.271823 7.872287 2.619103 2.594437 2.077622 2.613400 4.243280 2.148193 3.485340 3.080425 4.805368 1.088354 3.476993 5.568300 4.264027 4.377703 6.088396 5.574386 5.659610 3.326828 6.145414 3.837738 3.861478 4.080533 2.750993 4.874693 5.540430 1.772840 0.000000 3.096837 5.828975 2.659267 4.166548 5.728179 6.687498 7.294241 3.431219 2.835039 4.140834 2.154548 4.667761 3.179820 1.094387 2.995625 4.032430 2.160574 3.720864 4.613224 6.168266 4.458381 7.506165 3.302726 4.624725 4.941225 2.479521 3.063991 4.603384 5.201397 0.000000 4.811164 6.359248 3.956691 4.958446 7.070155 7.848133 8.563419 4.661044 3.491242 4.677600 2.142947 6.080386 4.379252 1.095063 4.416931 4.805481 2.157444 4.856558 5.224315 7.558298 5.229877 8.662611 3.878407 4.778068 5.590302 2.435773 2.487238 6.196420 6.521161 1.752710 0.000000 4.917110 4.862846 3.849692 2.294822 3.523837 3.705719 4.212962 2.699743 4.035216 3.517488 3.998748 3.681156 2.139116 4.911123 3.368246 1.080639 6.282463 3.856238 2.133485 3.842815 3.364688 4.079663 5.111885 3.634788 4.334535 3.088171 4.682263 4.433470 4.329770 4.626300 5.205390 0.000000 4.894303 8.015976 4.360689 6.166630 7.884074 8.829183 9.640871 5.552702 4.138979 5.636434 3.513235 6.619146 5.639036 2.176416 5.375098 6.523076 1.093908 6.027605 7.089249 8.447662 6.846648 9.784370 3.923623 6.022771 6.219594 4.319943 3.801765 6.428554 6.889524 2.520357 2.470809 7.013973 0.000000 4.423869 8.309901 3.098812 5.041543 6.741238 7.609219 8.699194 4.464832 2.863397 4.352841 2.885274 5.368636 4.993877 2.186225 5.003475 6.031099 1.093801 6.004850 6.899629 7.501900 6.866985 8.687343 2.383636 4.905838 4.732725 3.877044 3.254449 5.242774 5.440296 2.509002 3.077938 6.382096 1.763880 0.000000 5.778631 8.716770 4.221466 5.647349 7.875092 8.594561 9.758753 5.424473 3.436232 4.777894 2.809813 6.594394 5.812443 2.178757 5.972530 6.548478 1.095265 6.790577 7.314195 8.657464 7.404624 9.659042 3.041138 4.952407 5.313391 3.797327 2.621919 6.662010 6.660063 3.076842 2.542072 6.771516 1.768812 1.767853 0.000000 2.781345 2.862540 5.066219 5.818383 5.485353 6.641489 5.860286 4.738051 6.040640 6.731337 5.713428 5.274908 3.419386 5.148081 2.152724 3.856930 6.191975 1.081325 3.402630 4.945161 2.153786 6.768394 6.801756 7.320488 7.476830 5.294744 6.742393 4.894444 6.311893 4.129963 5.285898 4.937558 6.168551 6.329760 7.177042 0.000000 5.625161 2.879259 5.696960 4.686802 5.199925 5.540397 5.044302 4.685654 6.011451 5.836266 5.521018 5.573896 3.419403 5.954053 3.861959 2.152342 7.459913 3.403001 1.082008 4.884184 2.154309 5.413752 7.091132 5.877468 6.734878 4.495567 6.219542 6.026288 6.445540 5.502802 5.878019 2.462981 7.925023 7.784246 8.041073 4.298767 0.000000 3.558806 5.410806 4.583616 4.502909 2.131141 3.237294 2.153284 3.558020 5.833866 5.752383 6.436523 2.834346 3.147976 6.708318 3.091031 3.685809 7.652254 3.624175 4.144715 1.078546 4.104126 3.156650 6.582973 6.552894 6.015978 6.034932 7.454675 2.626907 3.782785 5.857511 7.345619 4.235953 8.102955 7.298346 8.529822 4.136238 4.927263 0.000000 7.204476 7.833345 6.516804 4.940457 3.135201 2.099452 2.153652 5.187549 7.149489 6.141975 7.931888 4.484490 5.385506 8.900278 6.281883 5.096302 9.949432 6.863668 5.775044 3.140453 6.621904 1.078736 7.927615 6.537233 6.114071 7.355310 8.607527 5.182034 4.699013 8.444375 9.504866 4.681383 10.727170 9.613052 10.505951 7.713464 5.920916 4.169585 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2550773 0.2330232 0.1557881 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.44D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.73D-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= 618 617 617 617 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26436285562 -1817.26436286 1 1.811339733629e+03 -8.696241142732e+03 2.857564744990e+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 5.0021 247.87 0.0008 0.000 87 90 0.27374 88 90 -0.36050 89 91 0.53473 -1817.08054069 2 Singlet-A 5.4003 229.59 0.0211 0.000 87 90 0.35220 88 90 0.46540 88 91 0.18593 89 90 0.31447 89 91 0.11192 3 Singlet-A 5.4868 225.97 0.0134 0.000 87 90 -0.24721 88 90 -0.21420 88 91 0.53849 89 90 0.29247 4 Singlet-A 5.5497 223.41 0.0934 0.000 87 91 -0.41116 88 90 -0.12330 88 91 -0.25901 89 90 0.46245 89 91 -0.14028 5 Singlet-A 5.7571 215.36 0.0007 0.000 88 93 -0.11071 89 92 -0.26442 89 93 0.63088 6 Singlet-A 5.9034 210.02 0.0053 0.000 86 90 0.69056 7 Singlet-A 5.9850 207.16 0.0878 0.000 87 90 -0.15314 87 92 0.10173 87 93 -0.34424 88 92 -0.25652 88 93 0.40277 89 91 0.13999 89 92 0.17198 89 93 0.17007 8 Singlet-A 6.0071 206.40 0.1235 0.000 87 90 -0.19695 87 92 -0.10790 87 93 0.18638 88 90 0.11188 88 93 -0.26873 89 91 0.18354 89 92 0.48859 89 93 0.17296 9 Singlet-A 6.0261 205.75 0.0009 0.000 86 91 0.68635 87 91 0.11742 10 Singlet-A 6.0622 204.52 0.0632 0.000 85 90 0.59272 87 91 -0.26750 88 91 0.13757 89 90 -0.13111 89 92 0.10858 PT43683.500S Wed Sep 8 18:44:44 2021 GINC-BELVIS8 PAULAPLA 08-Sep-2021 0 Electronic spectrum propiconazole_RR CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2643629 RMSD=3.545e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.7643572165 -0.7398197583 2.4331808845 0 1.9203504128 -4.2604223142 -0.622505274 0 -1.9000005957 1.263981137 0.4382106757 0 -0.6074775321 1.8713169257 -1.339660588 0 1.654824498 2.2246293426 0.5894473992 0 2.1626948553 3.0997901438 -0.3236738994 0 3.7693431236 1.6746463575 0.3871998301 0 -0.5661455654 1.276032384 -0.0479069151 0 -2.7912709776 1.4847906203 -0.6882872268 0 -1.9338945036 2.4019328315 -1.5456531235 0 -3.1790146423 0.1793031936 -1.3810558519 0 0.2392057188 2.1773764662 0.9157169397 0 0.0280426424 -0.1342427434 -0.1635738548 0 -3.7239178389 -0.9009561598 -0.4394344099 0 -0.0095142484 -1.0764405445 0.8722379336 0 0.6901720214 -0.5061531921 -1.337722142 0 -4.9921812244 -0.4908980829 0.3137020192 0 0.5597620727 -2.3408536485 0.740954918 0 1.2751043476 -1.7566720807 -1.4974222074 0 2.6239612896 1.3813661228 0.9881461726 0 1.1961747617 -2.6637970495 -0.4494705734 0 3.4288618373 2.7312946998 -0.4030588281 0 -3.662669381 1.9979000479 -0.283234353 0 -2.1536823362 2.3481390774 -2.6112365222 0 -1.9794360713 3.4388875302 -1.2008822123 0 -2.3064056929 -0.2094169558 -1.9156620592 0 -3.9318027311 0.4307339687 -2.1374218716 0 0.138123669 1.8136262432 1.9357564571 0 -0.1685837673 3.1845804854 0.8543798618 0 -2.9436392848 -1.1766005187 0.2767139502 0 -3.9283889218 -1.7979981517 -1.0332952141 0 0.7449500827 0.2040235813 -2.1503899981 0 -5.3788365237 -1.322718285 0.9096945792 0 -4.805756059 0.3432217212 0.9962637323 0 -5.7800961828 -0.1827635037 -0.3818895676 0 0.5072383792 -3.051918919 1.5539068854 0 1.7798372934 -2.014786149 -2.4190317128 0 2.4536567846 0.5945601816 1.7059166582 0 4.129486366 3.2431330871 -1.0440103947 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/CONF61 #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 CONF61 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 2210.1163965932 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 -0.0507253210 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.379546 0.000000 3.047099 6.799944 0.000000 4.590967 6.671016 2.280416 0.000000 4.247323 6.602668 3.685444 2.994044 0.000000 5.559720 7.370262 4.522848 3.196127 1.362949 0.000000 5.529026 6.297882 5.684427 4.709277 2.194214 2.262232 0.000000 3.202927 6.096323 1.419727 1.422919 2.497752 3.293738 4.375463 0.000000 4.335993 7.430422 1.453313 2.311416 4.684841 5.223308 6.650893 2.324833 0.000000 5.202840 7.752057 2.287312 1.443388 4.179593 4.331545 6.065623 2.319835 1.520303 0.000000 4.606925 6.803682 2.474295 3.078543 5.606447 6.179091 7.324101 3.131643 1.527930 2.552939 0.000000 3.438004 6.829175 2.374554 2.428430 1.453500 2.467133 3.604711 1.545828 3.498041 3.291069 4.577302 0.000000 2.781682 4.562544 2.456527 2.410256 2.962725 3.878317 4.191988 1.534703 3.293193 3.491637 3.444676 2.559891 0.000000 4.127576 6.570943 2.963763 4.267096 6.305454 7.118397 7.966556 3.855399 2.573625 3.916246 1.533144 5.197972 3.839421 0.000000 1.766251 4.012029 3.039719 3.733541 3.707702 4.856913 4.699309 2.586626 4.090637 4.652797 4.086558 3.263599 1.400733 3.943105 0.000000 4.048452 4.014899 3.605039 2.708554 3.478751 4.024853 4.148799 2.533405 4.062766 3.922490 3.929673 3.533085 1.398341 4.521834 2.387198 0.000000 4.735889 7.928991 3.557623 5.247789 7.185597 8.030663 9.025480 4.779393 3.122713 4.602042 2.570787 5.903348 5.055457 1.530965 5.047949 5.917480 0.000000 2.679595 2.719369 4.374577 4.840846 4.697420 5.770913 5.152746 3.869346 5.282775 5.825884 4.983229 4.532957 2.443364 4.670818 1.392857 2.775614 5.867619 0.000000 4.543460 2.729576 4.790857 4.090392 4.511094 5.074517 4.641872 3.832570 5.262812 5.252999 4.858057 4.730017 2.442661 5.180908 2.779973 1.389765 6.645391 2.421428 0.000000 4.250677 5.909234 4.558776 4.012597 1.345095 2.210570 1.326292 3.355784 5.669732 5.313732 6.382210 2.515142 3.219056 6.895111 3.604087 3.565380 7.871841 4.263442 4.224305 0.000000 3.981840 1.761699 5.079539 4.961135 5.018608 5.845419 5.113052 4.334661 5.759126 6.054797 5.300316 5.120204 2.800877 5.226377 2.391715 2.387563 6.603005 1.387958 1.388275 4.524230 0.000000 6.138076 7.155967 5.590842 4.231881 2.094991 1.321087 1.362697 4.266615 6.350211 5.493010 7.150746 3.495698 4.453564 8.022271 5.286555 4.342244 9.044901 5.938619 5.096876 2.098958 5.839012 0.000000 4.824338 8.393558 2.041108 3.235159 5.393396 5.928800 7.469189 3.188249 1.089350 2.178441 2.178630 4.085869 4.264001 2.903707 4.912456 5.131224 2.884103 6.140250 6.320813 6.443466 6.735534 7.130360 0.000000 6.075513 8.014105 3.246364 2.057915 4.976380 4.942574 6.672814 3.200054 2.202186 1.089343 2.696016 4.265498 4.112566 4.211767 5.334772 4.225675 4.967139 6.370763 5.463207 6.059380 6.404239 6.015618 2.796302 0.000000 5.669605 8.649984 2.724546 2.087776 4.229368 4.247556 6.219567 2.829255 2.177229 1.093717 3.477979 3.315686 4.227675 4.738909 5.344774 4.765383 5.178206 6.604821 6.137899 5.496954 6.920396 5.512431 2.398290 1.791422 0.000000 4.644532 5.995696 2.806561 2.747287 5.281240 5.784301 6.765175 2.953570 2.147529 2.663610 1.094693 4.493732 2.919780 2.160281 3.714812 3.066194 3.501812 4.451466 3.923791 5.938957 4.521257 6.620351 3.062110 2.654852 3.732016 0.000000 5.682721 7.651772 3.384731 3.709830 6.470261 6.896118 8.199310 4.050710 2.124109 2.868354 1.096356 5.456164 4.460454 2.167897 5.168556 4.783297 2.825211 6.011731 5.683857 7.324679 6.222657 7.904428 2.442633 2.657566 3.706458 1.760933 0.000000 2.753541 6.827525 2.588185 3.359703 2.069264 3.295168 3.950076 2.172538 3.946529 4.093846 4.967460 1.087664 2.865920 5.284492 3.083076 4.049913 5.853368 4.343390 5.081975 2.695218 5.182287 4.140185 4.404986 5.119885 4.118742 4.990176 5.921780 0.000000 4.271823 7.872287 2.619103 2.594437 2.077622 2.613400 4.243280 2.148193 3.485340 3.080425 4.805368 1.088354 3.476993 5.568300 4.264027 4.377703 6.088396 5.574386 5.659610 3.326828 6.145414 3.837738 3.861478 4.080533 2.750993 4.874693 5.540430 1.772840 0.000000 3.096837 5.828975 2.659267 4.166548 5.728179 6.687498 7.294241 3.431219 2.835039 4.140834 2.154548 4.667761 3.179820 1.094387 2.995625 4.032430 2.160574 3.720864 4.613224 6.168266 4.458381 7.506165 3.302726 4.624725 4.941225 2.479521 3.063991 4.603384 5.201397 0.000000 4.811164 6.359248 3.956691 4.958446 7.070155 7.848133 8.563419 4.661044 3.491242 4.677600 2.142947 6.080386 4.379252 1.095063 4.416931 4.805481 2.157444 4.856558 5.224315 7.558298 5.229877 8.662611 3.878407 4.778068 5.590302 2.435773 2.487238 6.196420 6.521161 1.752710 0.000000 4.917110 4.862846 3.849692 2.294822 3.523837 3.705719 4.212962 2.699743 4.035216 3.517488 3.998748 3.681156 2.139116 4.911123 3.368246 1.080639 6.282463 3.856238 2.133485 3.842815 3.364688 4.079663 5.111885 3.634788 4.334535 3.088171 4.682263 4.433470 4.329770 4.626300 5.205390 0.000000 4.894303 8.015976 4.360689 6.166630 7.884074 8.829183 9.640871 5.552702 4.138979 5.636434 3.513235 6.619146 5.639036 2.176416 5.375098 6.523076 1.093908 6.027605 7.089249 8.447662 6.846648 9.784370 3.923623 6.022771 6.219594 4.319943 3.801765 6.428554 6.889524 2.520357 2.470809 7.013973 0.000000 4.423869 8.309901 3.098812 5.041543 6.741238 7.609219 8.699194 4.464832 2.863397 4.352841 2.885274 5.368636 4.993877 2.186225 5.003475 6.031099 1.093801 6.004850 6.899629 7.501900 6.866985 8.687343 2.383636 4.905838 4.732725 3.877044 3.254449 5.242774 5.440296 2.509002 3.077938 6.382096 1.763880 0.000000 5.778631 8.716770 4.221466 5.647349 7.875092 8.594561 9.758753 5.424473 3.436232 4.777894 2.809813 6.594394 5.812443 2.178757 5.972530 6.548478 1.095265 6.790577 7.314195 8.657464 7.404624 9.659042 3.041138 4.952407 5.313391 3.797327 2.621919 6.662010 6.660063 3.076842 2.542072 6.771516 1.768812 1.767853 0.000000 2.781345 2.862540 5.066219 5.818383 5.485353 6.641489 5.860286 4.738051 6.040640 6.731337 5.713428 5.274908 3.419386 5.148081 2.152724 3.856930 6.191975 1.081325 3.402630 4.945161 2.153786 6.768394 6.801756 7.320488 7.476830 5.294744 6.742393 4.894444 6.311893 4.129963 5.285898 4.937558 6.168551 6.329760 7.177042 0.000000 5.625161 2.879259 5.696960 4.686802 5.199925 5.540397 5.044302 4.685654 6.011451 5.836266 5.521018 5.573896 3.419403 5.954053 3.861959 2.152342 7.459913 3.403001 1.082008 4.884184 2.154309 5.413752 7.091132 5.877468 6.734878 4.495567 6.219542 6.026288 6.445540 5.502802 5.878019 2.462981 7.925023 7.784246 8.041073 4.298767 0.000000 3.558806 5.410806 4.583616 4.502909 2.131141 3.237294 2.153284 3.558020 5.833866 5.752383 6.436523 2.834346 3.147976 6.708318 3.091031 3.685809 7.652254 3.624175 4.144715 1.078546 4.104126 3.156650 6.582973 6.552894 6.015978 6.034932 7.454675 2.626907 3.782785 5.857511 7.345619 4.235953 8.102955 7.298346 8.529822 4.136238 4.927263 0.000000 7.204476 7.833345 6.516804 4.940457 3.135201 2.099452 2.153652 5.187549 7.149489 6.141975 7.931888 4.484490 5.385506 8.900278 6.281883 5.096302 9.949432 6.863668 5.775044 3.140453 6.621904 1.078736 7.927615 6.537233 6.114071 7.355310 8.607527 5.182034 4.699013 8.444375 9.504866 4.681383 10.727170 9.613052 10.505951 7.713464 5.920916 4.169585 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2550773 0.2330232 0.1557881 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= 1.34D-06 NBF= 1027 NBsUse= 1023 1.00D-06 EigRej= 9.73D-07 NBFU= 1023 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= 1145 1145 1145 1145 1145 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26888273225 -1817.33439598374 -0.065513251489 -1817.33432850472 0.000067479019 -1817.33485780350 -0.000529298779 -1817.33489210445 -0.000034300951 -1817.33489610811 -0.000004003662 -1817.33489655220 -0.000000444090 -1817.33489658729 -0.000000035092 -1817.33489659216 -0.000000004868 -1817.33489659267 -0.000000000513 -1817.33489659278 -0.000000000106 -1817.33489659279 -0.000000000010 -1817.33489659 12 1.811028012960e+03 -8.696357325992e+03 2.857922115180e+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. PT41960.900S Wed Sep 8 19:14:13 2021 GINC-BELVIS8 PAULAPLA 08-Sep-2021 0 Single Point propiconazole_RR CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3348966 RMSD=5.156e-09 Dipole=-2.2216554,0.2393151,-0.418795 Quadrupole=-5.1292598,-2.4057057,7.5349655,-6.8448115,3.7825153,-0.4511494 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.7643572165 -0.7398197583 2.4331808845 0 1.9203504128 -4.2604223142 -0.622505274 0 -1.9000005957 1.263981137 0.4382106757 0 -0.6074775321 1.8713169257 -1.339660588 0 1.654824498 2.2246293426 0.5894473992 0 2.1626948553 3.0997901438 -0.3236738994 0 3.7693431236 1.6746463575 0.3871998301 0 -0.5661455654 1.276032384 -0.0479069151 0 -2.7912709776 1.4847906203 -0.6882872268 0 -1.9338945036 2.4019328315 -1.5456531235 0 -3.1790146423 0.1793031936 -1.3810558519 0 0.2392057188 2.1773764662 0.9157169397 0 0.0280426424 -0.1342427434 -0.1635738548 0 -3.7239178389 -0.9009561598 -0.4394344099 0 -0.0095142484 -1.0764405445 0.8722379336 0 0.6901720214 -0.5061531921 -1.337722142 0 -4.9921812244 -0.4908980829 0.3137020192 0 0.5597620727 -2.3408536485 0.740954918 0 1.2751043476 -1.7566720807 -1.4974222074 0 2.6239612896 1.3813661228 0.9881461726 0 1.1961747617 -2.6637970495 -0.4494705734 0 3.4288618373 2.7312946998 -0.4030588281 0 -3.662669381 1.9979000479 -0.283234353 0 -2.1536823362 2.3481390774 -2.6112365222 0 -1.9794360713 3.4388875302 -1.2008822123 0 -2.3064056929 -0.2094169558 -1.9156620592 0 -3.9318027311 0.4307339687 -2.1374218716 0 0.138123669 1.8136262432 1.9357564571 0 -0.1685837673 3.1845804854 0.8543798618 0 -2.9436392848 -1.1766005187 0.2767139502 0 -3.9283889218 -1.7979981517 -1.0332952141 0 0.7449500827 0.2040235813 -2.1503899981 0 -5.3788365237 -1.322718285 0.9096945792 0 -4.805756059 0.3432217212 0.9962637323 0 -5.7800961828 -0.1827635037 -0.3818895676 0 0.5072383792 -3.051918919 1.5539068854 0 1.7798372934 -2.014786149 -2.4190317128 0 2.4536567846 0.5945601816 1.7059166582 0 4.129486366 3.2431330871 -1.0440103947