Gaussian 16 GINC-DEPAZ14 PAULAPLA Optimization propiconazole_RS CONF312 octanol EM64L-G16RevC.01 19-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=n-Octanol) 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-2651864/Gau-20741.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2651864/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/octanol/CONF312 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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_RS CONF312 octanol 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 1.7315 1.7278 1.3871 1.4224 1.4024 1.4191 1.3346 1.438 1.3363 1.3076 1.3104 1.3487 1.536 1.5277 1.5222 1.5158 1.0992 1.0956 1.0902 1.5263 1.0931 1.0949 1.0878 1.0899 1.3944 1.3919 1.5224 1.0941 1.0922 1.3873 1.3844 1.0804 1.0909 1.0904 1.0916 1.3832 1.0811 1.3832 1.081 1.0785 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 108.7214 109.4464 122.0199 109.8439 127.8999 102.6205 102.5078 106.9028 109.7226 112.129 108.4048 109.6068 109.9639 101.3858 108.3514 109.9232 116.982 110.0998 109.6863 103.6316 110.1622 108.9203 112.0667 113.2699 108.6602 114.882 107.3643 109.2729 108.3185 110.0979 106.5411 111.003 108.5827 108.654 111.4745 109.2883 107.7419 122.943 119.9034 117.1335 115.3507 109.6138 107.5211 109.7596 108.4002 105.7297 121.9883 116.1829 121.8271 122.2422 119.5376 118.2201 110.6194 112.9147 111.3921 106.6345 107.2489 107.7467 119.0502 120.2347 120.715 118.8412 120.1356 121.0231 110.0887 123.0238 126.8832 119.1916 119.9068 120.9013 114.9349 121.834 123.2309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -22.6958 -140.0499 97.4481 31.3661 155.0367 -85.1124 3.0348 121.2531 -118.7129 15.9518 -104.1048 136.8062 175.469 0.6421 -87.3906 35.4828 152.407 86.4393 -150.6872 -33.763 -0.6232 -179.9144 -175.0637 5.6451 -0.4744 179.3483 0.3042 179.5612 0.1181 -179.7018 61.2646 -59.9236 -178.9105 -55.1464 -176.3346 64.6784 -174.9572 63.8546 -55.1323 48.1114 -133.5672 166.6691 -15.0095 -74.2536 104.0678 -28.0987 90.6529 -145.9699 -145.6744 -26.9228 96.4543 88.2503 -152.9981 -29.621 173.6811 53.1482 -62.0243 -72.598 166.8692 51.6967 53.6819 -66.8509 177.9765 72.2095 -52.2606 -166.736 -167.7839 67.746 -46.7294 -51.6488 -176.1189 69.4057 -0.3639 179.1422 -178.7288 0.7772 -179.0299 1.1289 -0.6128 179.546 172.6675 -67.9186 53.4809 -62.9386 56.4753 177.8749 52.0906 171.5045 -67.096 179.1277 -0.807 -0.4055 179.6599 0.0779 -179.8832 179.9212 -0.04 -179.9598 -0.1647 -0.0255 179.7696 -179.8818 0.3245 0.079 -179.7147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2162.1749470382 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= 2.29D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.13D-07 NBFU= 599 Berny optimization. local minimum Step number 29 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00235 0.00422 0.00511 0.00569 0.00617 0.00724 0.01170 0.01557 0.01835 0.02139 0.02239 0.02264 0.02280 0.02302 0.02303 0.02310 0.02635 0.02645 0.03014 0.03379 0.03587 0.03812 0.04179 0.04453 0.04800 0.04882 0.05080 0.05195 0.05532 0.05637 0.05684 0.05913 0.07070 0.07940 0.08099 0.08787 0.08869 0.09061 0.09445 0.10191 0.11173 0.11842 0.12456 0.12685 0.12859 0.15126 0.15819 0.15972 0.15992 0.16002 0.16004 0.16023 0.16051 0.16120 0.16405 0.20287 0.20990 0.21329 0.22426 0.22759 0.23264 0.23679 0.24337 0.24580 0.24986 0.25034 0.26927 0.28063 0.28818 0.29926 0.30176 0.30237 0.30474 0.32473 0.32974 0.33816 0.34144 0.34270 0.34415 0.34458 0.34559 0.34591 0.34653 0.34753 0.34849 0.34982 0.35048 0.35851 0.35885 0.36000 0.36123 0.36213 0.38192 0.38727 0.39227 0.40529 0.41013 0.43442 0.45460 0.45961 0.46689 0.47947 0.48464 0.49184 0.51353 0.53354 0.54598 0.57360 0.60805 0.64345 -3.81755370e-06 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 3.33622 3.32900 2.65613 2.73304 2.69226 2.72752 2.57042 2.74228 2.54328 2.49559 2.50454 2.57465 2.90754 2.91000 2.89592 2.87268 2.07366 2.06540 2.06115 2.90157 2.06862 2.07122 2.05352 2.05980 2.64901 2.64257 2.89470 2.07265 2.06937 2.63217 2.62795 2.04396 2.06812 2.06605 2.06926 2.62421 2.04395 2.62366 2.04542 2.03704 2.03983 1.86552 1.90005 2.12132 1.91191 2.24646 1.79358 1.79616 1.84856 1.92173 1.95820 1.87829 1.92299 1.93075 1.77033 1.88566 1.89533 2.05174 1.92252 1.92680 1.81944 1.89371 1.90009 1.95300 1.97246 1.92050 2.00499 1.86135 1.89681 1.89999 1.92693 1.86800 1.94799 1.88169 1.90436 1.93931 1.88654 1.90341 2.15695 2.08209 2.04410 2.01034 1.90600 1.87748 1.91477 1.89612 1.85228 2.13417 2.02136 2.12765 2.13494 2.06726 2.08097 1.93052 1.96065 1.93823 1.87029 1.87908 1.88165 2.07223 2.10138 2.10958 2.06848 2.10570 2.10900 1.92273 2.14261 2.21785 2.07537 2.08891 2.11891 2.00036 2.12718 2.15563 -0.57414 -2.60003 1.52460 0.62333 2.79122 -1.40183 0.27103 2.32616 -1.85052 0.11392 -1.96980 2.22342 3.06653 0.00736 -1.69606 0.43839 2.50336 1.34594 -2.80280 -0.73783 -0.00839 3.13419 -3.05994 0.08264 -0.00414 3.13109 0.00542 -3.13722 -0.00067 -3.13578 0.92297 -1.17803 3.01725 -1.08417 3.09802 1.01011 3.09740 0.99640 -1.09150 0.89044 -2.26073 2.94541 -0.20577 -1.26306 1.86895 -0.43868 1.60439 -2.49914 -2.48962 -0.44655 1.73311 1.56639 -2.67372 -0.49406 2.98170 0.87503 -1.13334 -1.31362 2.86290 0.85452 0.91151 -1.19516 3.07965 1.23483 -0.92843 -2.93143 -2.96304 1.15688 -0.84611 -0.91732 -3.08058 1.19961 0.00503 -3.13936 -3.12717 0.01162 3.14129 0.00575 -0.00927 3.13838 3.04454 -1.14966 0.95922 -1.08000 1.00899 3.11787 0.93776 3.02675 -1.14756 3.13335 -0.00865 -0.00562 3.13557 0.00096 -3.13781 3.13645 -0.00232 3.14038 -0.00327 -0.00081 3.13872 -3.13813 0.00555 0.00063 -3.13888 -0.00001 -0.00002 -0.00003 0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00004 -0.00006 -0.00005 -0.00002 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00005 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 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-0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 3.33622 3.32900 2.65612 2.73304 2.69225 2.72753 2.57042 2.74228 2.54328 2.49559 2.50454 2.57465 2.90754 2.91000 2.89594 2.87268 2.07366 2.06539 2.06115 2.90157 2.06862 2.07122 2.05352 2.05980 2.64901 2.64257 2.89470 2.07265 2.06937 2.63217 2.62795 2.04396 2.06812 2.06605 2.06927 2.62421 2.04395 2.62366 2.04542 2.03704 2.03983 1.86551 1.90004 2.12131 1.91191 2.24646 1.79358 1.79616 1.84855 1.92175 1.95820 1.87828 1.92300 1.93076 1.77035 1.88567 1.89532 2.05172 1.92252 1.92679 1.81946 1.89369 1.90010 1.95300 1.97245 1.92050 2.00498 1.86135 1.89682 1.89998 1.92694 1.86800 1.94800 1.88169 1.90437 1.93932 1.88653 1.90340 2.15696 2.08208 2.04410 2.01035 1.90600 1.87748 1.91476 1.89613 1.85228 2.13417 2.02136 2.12765 2.13494 2.06726 2.08097 1.93052 1.96066 1.93823 1.87029 1.87908 1.88164 2.07223 2.10138 2.10958 2.06848 2.10570 2.10900 1.92273 2.14261 2.21785 2.07537 2.08891 2.11891 2.00036 2.12718 2.15563 -0.57427 -2.60015 1.52447 0.62327 2.79115 -1.40190 0.27131 2.32645 -1.85023 0.11361 -1.97012 2.22311 3.06656 0.00737 -1.69603 0.43843 2.50340 1.34600 -2.80273 -0.73776 -0.00839 3.13419 -3.05996 0.08261 -0.00415 3.13109 0.00541 -3.13722 -0.00066 -3.13578 0.92291 -1.17809 3.01720 -1.08421 3.09797 1.01007 3.09735 0.99634 -1.09155 0.89045 -2.26071 2.94541 -0.20575 -1.26306 1.86896 -0.43846 1.60460 -2.49894 -2.48942 -0.44636 1.73329 1.56661 -2.67351 -0.49386 2.98148 0.87483 -1.13356 -1.31381 2.86272 0.85434 0.91129 -1.19536 3.07944 1.23464 -0.92862 -2.93161 -2.96324 1.15669 -0.84630 -0.91752 -3.08078 1.19942 0.00505 -3.13934 -3.12716 0.01163 3.14127 0.00573 -0.00928 3.13837 3.04454 -1.14965 0.95923 -1.08001 1.00899 3.11787 0.93775 3.02675 -1.14756 3.13334 -0.00865 -0.00562 3.13557 0.00096 -3.13781 3.13645 -0.00231 3.14038 -0.00328 -0.00080 3.13872 -3.13813 0.00555 0.00064 -3.13887 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000012 0.001680 0.000340 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.809894e-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 1.7655 1.7616 1.4056 1.4463 1.4247 1.4433 1.3602 1.4512 1.3458 1.3206 1.3253 1.3624 1.5386 1.5399 1.5325 1.5202 1.0973 1.093 1.0907 1.5354 1.0947 1.096 1.0867 1.09 1.4018 1.3984 1.5318 1.0968 1.0951 1.3929 1.3906 1.0816 1.0944 1.0933 1.095 1.3887 1.0816 1.3884 1.0824 1.078 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 106.8862 108.8648 121.5425 109.5444 128.7126 102.7647 102.9126 105.9145 110.1073 112.1967 107.6181 110.1794 110.624 101.4324 108.0404 108.5946 117.5558 110.1523 110.3973 104.246 108.5016 108.867 111.8984 113.0138 110.0367 114.8774 106.6475 108.679 108.8616 110.405 107.0287 111.6115 107.8131 109.112 111.1145 108.091 109.0575 123.5843 119.295 117.1185 115.1838 109.206 107.5717 109.708 108.6399 106.1279 122.2791 115.8154 121.9053 122.3228 118.4455 119.2308 110.6105 112.3371 111.0523 107.16 107.6632 107.8104 118.7301 120.3999 120.8699 118.5151 120.6479 120.8368 110.1642 122.7625 127.0733 118.9097 119.6855 121.4047 114.612 121.8784 123.5085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -32.8958 -148.9708 87.3533 35.714 159.925 -80.3187 15.5288 133.2792 -106.027 6.5271 -112.8612 127.3925 175.6992 0.4217 -97.1768 25.1179 143.4321 77.1168 -160.5885 -42.2743 -0.4806 179.5759 -175.3215 4.735 -0.2373 179.398 0.3104 -179.7492 -0.0382 -179.6667 52.8822 -67.496 172.8759 -62.1185 177.5033 57.8752 177.4679 57.0897 -62.5384 51.0184 -129.5305 168.7594 -11.7895 -72.368 107.0831 -25.1345 91.9249 -143.1899 -142.6446 -25.5852 99.3 89.7475 -153.193 -28.3078 170.839 50.1357 -64.9357 -75.2647 164.0321 48.9607 52.2254 -68.4778 176.4508 70.7507 -53.1954 -167.9584 -169.7695 66.2844 -48.4786 -52.5583 -176.5044 68.7326 0.2884 -179.8718 -179.1738 0.666 179.9826 0.3296 -0.5312 179.8158 174.439 -65.8704 54.9593 -61.8797 57.8109 178.6406 53.7294 173.42 -65.7503 179.5275 -0.4955 -0.3221 179.655 0.0548 -179.7831 179.7052 -0.1328 179.9308 -0.1876 -0.0461 179.8355 -179.8013 0.318 0.0363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0471611155 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.326011 0.000000 2.956211 6.720728 0.000000 4.513608 6.632934 2.241002 0.000000 4.523127 8.133366 2.858214 2.784221 0.000000 4.676209 8.975026 3.060790 3.717189 1.334607 0.000000 6.606099 10.134579 4.497868 4.044206 2.169251 2.239583 0.000000 3.147952 6.049386 1.387119 1.402422 2.451582 3.233874 4.302067 0.000000 4.145404 7.243971 1.422449 2.312774 3.733440 3.911073 4.873736 2.283433 0.000000 5.079559 7.533236 2.279294 1.419090 3.396101 3.927528 4.180918 2.303422 1.522151 0.000000 4.898068 8.566070 2.382993 3.643780 4.355350 4.069350 5.083780 3.566689 1.515785 2.590020 0.000000 3.431773 6.723201 2.391911 2.384562 1.437995 2.425724 3.565380 1.535954 3.531421 3.392184 4.512650 0.000000 2.738668 4.522184 2.419608 2.395530 3.784771 4.605927 5.740409 1.527708 3.188137 3.378205 4.581022 2.509055 0.000000 6.238495 9.399660 3.774449 4.588232 5.683022 5.436034 6.090398 4.818821 2.564001 3.278456 1.526312 5.891657 5.710149 0.000000 1.731458 3.976418 2.983330 3.704336 4.570042 5.160545 6.667717 2.568098 3.935155 4.521462 5.120512 3.230323 1.394405 6.309691 0.000000 4.001277 3.978507 3.574164 2.714791 4.656793 5.669155 6.413061 2.528179 3.975652 3.781962 5.474665 3.453668 1.391947 6.382518 2.377450 0.000000 7.300435 10.114830 4.536995 4.669087 5.882705 5.768776 5.841620 5.293688 3.249138 3.250942 2.576248 6.288678 6.308648 1.522386 7.158576 6.772372 0.000000 2.653733 2.688834 4.316501 4.813678 5.872082 6.520085 7.973153 3.846773 5.113048 5.661919 6.320837 4.479314 2.430899 7.387672 1.387300 2.761528 8.252822 0.000000 4.496835 2.698443 4.749282 4.091401 5.938708 6.932614 7.756474 3.819714 5.145401 5.083607 6.614926 4.643400 2.431078 7.451604 2.767371 1.384386 7.916505 2.406628 0.000000 5.789497 8.920699 3.829915 3.053038 1.336274 2.185769 1.310397 3.297365 4.356280 3.573509 4.944934 2.492833 4.628571 6.058778 5.623516 5.212858 5.917650 6.868941 6.530561 0.000000 3.950052 1.727767 5.033446 4.953255 6.443378 7.284404 8.438735 4.321633 5.611887 5.881340 6.968331 5.050335 2.794441 7.889893 2.387799 2.382696 8.579314 1.383244 1.383214 7.246404 0.000000 5.966583 10.097028 4.045115 4.304524 2.062401 1.307573 1.348708 4.193980 4.575467 4.314497 4.533849 3.448739 5.655507 5.684390 6.359846 6.578508 5.725531 7.720043 7.901204 2.074047 8.390022 0.000000 4.174658 6.647957 2.072938 2.805841 4.658660 4.924409 5.921448 2.754987 1.099161 2.162183 2.151343 4.200695 3.135829 2.771810 3.752376 3.743449 3.581824 4.722001 4.716665 5.306280 5.123741 5.657652 0.000000 5.721462 8.539471 2.812842 2.070269 3.161628 3.530459 3.390072 2.931465 2.184124 1.095624 2.698522 3.615608 4.238657 3.331162 5.362501 4.709827 3.010367 6.582093 6.054975 3.067062 6.861892 3.605116 3.050755 0.000000 5.842419 7.609310 3.201817 2.050775 4.403625 4.998002 5.020307 3.133094 2.194695 1.090209 3.178758 4.324779 3.886289 3.408676 5.071644 3.951099 3.116432 6.047099 5.132302 4.420131 6.058400 5.294815 2.388049 1.775751 0.000000 4.447133 8.474450 2.542672 4.314643 4.768545 4.327266 5.722499 3.899100 2.116948 3.478365 1.093101 4.783172 4.730809 2.138519 4.968606 5.774591 3.481269 6.123272 6.802094 5.571621 6.938332 4.968324 2.490945 3.691934 4.103187 0.000000 5.244639 9.233686 2.643388 3.767582 3.843985 3.351845 4.246006 3.726953 2.142863 2.786348 1.094859 4.333927 4.987786 2.162593 5.592734 5.936941 2.778356 6.889585 7.174945 4.331786 7.575307 3.614016 3.054175 2.479415 3.544252 1.753580 0.000000 2.781375 6.662080 2.678768 3.336742 2.061077 2.579699 4.196532 2.183051 4.031821 4.232359 4.863215 1.087777 2.799349 6.335744 3.027378 3.938487 6.931382 4.249016 4.946123 3.295374 5.059787 3.789937 4.636369 4.481381 5.197756 4.896303 4.699532 0.000000 4.049446 6.483834 3.322329 2.669778 2.063533 3.261738 3.916172 2.157043 4.335833 3.931412 5.453752 1.089856 2.697359 6.754488 3.510308 3.263771 7.021678 4.549392 4.357739 2.677029 4.890221 4.100179 4.900786 4.184982 4.714101 5.792985 5.300002 1.758855 0.000000 6.233654 8.913253 4.035873 4.814736 6.297051 6.181159 6.929862 5.022025 2.761489 3.584295 2.155848 6.279442 5.642532 1.094061 6.164176 6.198228 2.154253 7.089699 7.121277 6.740313 7.513621 6.565211 2.516415 3.923497 3.499619 2.516672 3.063592 6.703945 7.090331 0.000000 6.752103 10.232724 4.492545 5.559945 6.320293 5.862662 6.609421 5.663851 3.460946 4.282095 2.127507 6.622660 6.579969 1.092202 7.048857 7.353587 2.135478 8.134729 8.404126 6.736589 8.743774 6.049578 3.691768 4.211911 4.484585 2.348232 2.523393 6.957689 7.554735 1.742919 0.000000 4.876792 4.819224 3.845259 2.332105 4.584174 5.698251 6.061165 2.713634 4.008015 3.412011 5.516302 3.609530 2.141835 6.299919 3.363395 1.080369 6.444355 3.841738 2.120892 4.866514 3.353727 6.427427 3.878389 4.270072 3.416159 6.007961 5.904407 4.337328 3.312521 6.173846 7.331459 0.000000 8.251861 10.888341 5.568293 5.682375 6.966349 6.822958 6.820090 6.339621 4.243028 4.265867 3.506066 7.373428 7.278763 2.162731 8.100677 7.672340 1.090892 9.133694 8.752045 6.956166 9.417062 6.720044 4.418088 4.051067 3.971149 4.275983 3.753288 8.010718 8.093590 2.515590 2.425825 7.323452 0.000000 7.217117 9.539967 4.408577 4.064505 5.684162 5.820263 5.720970 4.907659 3.074600 2.683831 2.938028 5.982267 5.836425 2.190725 6.823570 6.105985 1.090389 7.857152 7.235487 5.618234 8.026116 5.815341 3.315840 2.583406 2.259770 3.939481 3.224798 6.740650 6.583770 2.508827 3.064882 5.660566 1.749290 0.000000 7.539633 10.693247 4.688774 4.786084 5.529012 5.297508 5.147688 5.416194 3.598861 3.433525 2.809395 6.174018 6.620819 2.172891 7.510122 7.164737 1.091571 8.701857 8.401794 5.434613 9.087448 5.041718 4.198026 2.845814 3.515285 3.743376 2.566154 6.826063 6.916858 3.070942 2.533516 6.796488 1.757204 1.762403 0.000000 2.766048 2.837800 5.003638 5.786432 6.601901 7.116971 8.742707 4.712702 5.857044 6.567070 6.925264 5.230625 3.406222 8.006109 2.145662 3.842627 8.995494 1.081114 3.388083 7.688210 2.147050 8.370086 5.446740 7.463722 6.992865 6.573785 7.505806 4.811965 5.361647 7.682122 8.660306 4.922851 9.856008 8.684503 9.453041 0.000000 5.577741 2.859447 5.655995 4.689438 6.703231 7.776587 8.383897 4.670023 5.904225 5.658293 7.395226 5.476052 3.404214 8.108017 3.848312 2.141897 8.436632 3.390013 1.080995 7.139388 2.150136 8.661734 5.436099 6.617363 5.535924 7.668177 7.964273 5.876775 5.066670 7.731556 9.104076 2.438021 9.215451 7.658833 8.952789 4.286901 0.000000 6.223265 8.689440 4.330095 2.988736 2.125956 3.211636 2.139347 3.506013 4.760467 3.726262 5.562303 2.818594 4.639150 6.575148 5.766921 4.938704 6.303853 6.895978 6.208898 1.078516 7.072288 3.132276 5.591411 3.345088 4.384034 6.263942 5.076632 3.753119 2.608816 7.161584 7.358274 4.430255 7.312363 5.828700 5.900783 7.792734 6.680636 0.000000 6.622818 11.023177 4.757120 5.252307 3.102604 2.088700 2.139764 5.115507 5.192678 5.073630 4.846154 4.436832 6.580060 5.889937 7.196946 7.563549 5.937894 8.571289 8.882938 3.115497 9.317188 1.079092 6.283266 4.286814 6.027971 5.198845 3.817840 4.650251 5.142306 6.855925 6.069732 7.437313 6.852021 6.200965 5.143377 9.159052 9.669283 4.145013 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3807526 0.1426101 0.1279543 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.383841 0.000000 3.065020 6.779064 0.000000 4.598982 6.694915 2.259092 0.000000 4.463493 8.235835 2.819168 2.867410 0.000000 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1.362446 4.289493 4.883552 4.820852 4.921338 3.489815 5.730388 6.259370 6.343295 6.737772 6.561223 7.716927 8.047315 2.102339 8.457062 0.000000 4.087972 6.332437 2.075557 2.852883 4.716857 5.192629 6.001483 2.698097 1.097332 2.170538 2.162817 4.173442 2.923239 2.781733 3.529456 3.472587 3.562649 4.441976 4.398495 5.264970 4.795997 5.905516 0.000000 5.857231 8.441505 2.844802 2.068572 3.555570 4.235553 3.816093 3.007279 2.189139 1.092960 2.714131 3.838881 4.224931 3.385424 5.379587 4.599726 3.074242 6.551305 5.918805 3.268343 6.759648 4.313499 3.054207 0.000000 5.821561 7.266133 3.215355 2.071483 4.657790 5.518624 5.418106 3.108930 2.201135 1.090713 3.216874 4.383332 3.703221 3.489908 4.902746 3.635854 3.177340 5.801277 4.764597 4.599221 5.723308 5.872144 2.389400 1.789161 0.000000 4.490756 8.317956 2.519535 4.318429 4.806409 4.607900 5.616172 3.888553 2.112491 3.485811 1.094668 4.837545 4.647895 2.154679 4.901686 5.634211 3.504049 6.013144 6.632928 5.404235 6.777180 5.115305 2.505580 3.693480 4.132934 0.000000 5.428637 9.152918 2.671607 3.761284 4.098637 3.994261 4.322669 3.794279 2.139956 2.780015 1.096043 4.548727 4.983289 2.175412 5.634352 5.840401 2.801293 6.882470 7.054817 4.287596 7.490834 4.105212 3.057219 2.467347 3.555307 1.761345 0.000000 2.763660 6.669271 2.751246 3.346249 2.061921 2.543249 4.221813 2.180084 4.128500 4.360643 5.065063 1.086677 2.762291 6.526934 2.988116 3.916051 7.185276 4.219342 4.928429 3.333880 5.032456 3.785853 4.594137 4.743359 5.243469 5.021815 5.026697 0.000000 4.139712 6.660444 3.331753 2.597930 2.080798 3.266610 3.985165 2.144051 4.345753 3.950947 5.524305 1.089997 2.761757 6.831403 3.605109 3.349449 7.137121 4.676742 4.478735 2.753930 5.022328 4.139686 4.827098 4.297286 4.664890 5.812397 5.434220 1.772699 0.000000 6.134755 8.414119 4.046436 4.903145 6.504657 6.679070 7.175827 5.022555 2.773670 3.652376 2.160686 6.363080 5.450610 1.096798 5.922720 5.905570 2.163920 6.727202 6.713943 6.812417 7.073637 7.059720 2.528777 3.991274 3.605493 2.519113 3.072975 6.789818 7.111189 0.000000 6.785596 9.884623 4.517410 5.615397 6.566972 6.448244 6.805796 5.702668 3.476441 4.326074 2.138223 6.782184 6.472676 1.095065 6.933129 7.139621 2.148928 7.919905 8.105042 6.772747 8.442282 6.581664 3.716911 4.252273 4.562690 2.378501 2.534067 7.178314 7.645733 1.751971 0.000000 4.913342 4.868252 3.810004 2.307582 4.694730 5.862485 6.267327 2.695724 3.830750 3.205818 5.339391 3.638666 2.136885 6.061767 3.368973 1.081617 6.158412 3.857736 2.138420 5.019002 3.368532 6.638644 3.637782 4.104827 3.069716 5.847210 5.754407 4.308102 3.354775 5.914940 7.110029 0.000000 8.251095 10.342857 5.604285 5.749647 7.380786 7.627247 7.373830 6.382660 4.241919 4.307590 3.524252 7.581181 7.112084 2.173568 7.911422 7.350617 1.094400 8.801836 8.295750 7.223748 8.960173 7.595999 4.394521 4.119562 4.034411 4.307177 3.786399 8.251719 8.200901 2.519612 2.451102 7.003656 0.000000 7.195186 9.048786 4.419214 4.115633 6.074883 6.567263 6.279877 4.925374 3.042780 2.703862 2.927138 6.152246 5.653443 2.194255 6.626016 5.776377 1.093307 7.538083 6.794017 5.893987 7.594220 6.644323 3.259261 2.639077 2.302732 3.932689 3.221018 6.923199 6.650870 2.519073 3.076016 5.327848 1.760418 0.000000 7.665400 10.378331 4.747349 4.836850 6.005990 6.195727 5.712893 5.508713 3.606125 3.463501 2.827239 6.461163 6.555046 2.179578 7.458389 6.957106 1.095008 8.547294 8.108130 5.710099 8.819857 5.994024 4.188355 2.899296 3.556544 3.772995 2.595303 7.182930 7.098325 3.080165 2.535022 6.554097 1.767478 1.768254 0.000000 2.787418 2.861843 5.066779 5.840045 6.607744 7.046844 8.752962 4.744629 5.753923 6.488109 6.831384 5.268774 3.419791 7.765553 2.152845 3.857727 8.743858 1.081612 3.402902 7.741095 2.153978 8.317619 5.184066 7.452622 6.765649 6.481646 7.527536 4.786210 5.493033 7.310662 8.451936 4.939342 9.526117 8.373177 9.316433 0.000000 5.627286 2.879077 5.663091 4.709367 6.834926 7.910992 8.619637 4.690642 5.703938 5.446874 7.173546 5.544839 3.420682 7.738352 3.864293 2.154087 7.991174 3.403455 1.082392 7.348914 2.154019 8.856814 5.118555 6.446171 5.132303 7.478904 7.806391 5.867796 5.192811 7.289572 8.758557 2.470628 8.683263 7.154835 8.592184 4.298761 0.000000 6.211221 8.934608 4.067608 2.804813 2.131542 3.236230 2.154307 3.402035 4.538479 3.574057 5.306302 2.846969 4.679941 6.404207 5.817928 5.071236 6.224576 7.015503 6.399736 1.077956 7.245197 3.159796 5.392685 3.193887 4.299858 5.944953 4.787927 3.817497 2.725440 7.012968 7.148308 4.554952 7.260355 5.790293 5.822971 7.906502 6.918339 0.000000 6.446549 11.087518 4.816298 5.531946 3.135806 2.101159 2.155281 5.235423 5.592969 5.669957 5.373547 4.477301 6.657671 6.651479 7.163594 7.727666 7.003501 8.539769 9.023127 3.144382 9.363140 1.079434 6.622349 5.097161 6.722023 5.457576 4.479119 4.635464 5.172341 7.513845 6.806061 7.665455 7.983365 7.232506 6.358685 9.065504 9.862482 4.173492 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3446888 0.1474459 0.1265116 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= 615 613 614 614 615 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 2136.4024698143 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 -0.0462495363 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.1741985891 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 -0.0466910242 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.1581475811 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 -0.0467009605 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2140.1348117717 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 -0.0466215968 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2140.8353352041 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 -0.0465801878 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.8062134608 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 -0.0465123400 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.9145558738 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 -0.0465277347 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.5124169062 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 -0.0465130630 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.5319728451 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 -0.0465023499 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.4574487996 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 -0.0464901457 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.5412537837 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 -0.0464605232 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.7464959792 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 -0.0464528399 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.8095685435 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 -0.0464444669 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.8004956128 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 -0.0464291650 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.8109187038 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 -0.0464239513 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.8091598952 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 -0.0464407081 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.7672539085 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 -0.0464097511 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.8094531368 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 -0.0463953772 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.8027031766 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 -0.0464342251 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.6942813435 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 -0.0464008903 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.7912207013 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 -0.0464381197 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.7398758152 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 -0.0463947416 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.7930265208 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 -0.0464352344 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.7166834597 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 -0.0464018829 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.7853589003 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 -0.0464321327 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.7833497073 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 -0.0464310648 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.7857216652 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 -0.0464300116 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.7826401893 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 -0.0464288294 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 2.38D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.21D-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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.73463842410 -1816.94941139024 -0.214772966138 -1817.23918242525 -0.289771035010 -1817.25323873768 -0.014056312434 -1817.26506326527 -0.011824527592 -1817.26546255134 -0.000399286069 -1817.26550743148 -0.000044880140 -1817.26551034383 -0.000002912345 -1817.26551065266 -0.000000308834 -1817.26551068001 -0.000000027347 -1817.26551068304 -0.000000003035 -1817.26551068362 -0.000000000577 -1817.26551068374 -0.000000000121 -1817.26551068379 -0.000000000044 -1817.26551068378 0.000000000010 -1817.26551068 15 1.812050260129e+03 -8.600837927200e+03 2.809400230299e+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. 6.91724964e-01 1.09236354e+00 -1.04627418e+00 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 -0.004352751 -0.001108048 -0.015327637 0.015085349 -0.002552079 0.000838792 -0.004640130 -0.002413556 -0.013619378 0.001757601 0.008192757 0.013157671 0.011496451 0.001886410 0.004875006 -0.000313671 -0.007287639 -0.017704698 -0.013019742 0.005038550 0.006397793 0.011079941 0.007280676 -0.002574896 -0.004530752 -0.009494581 0.005184488 -0.009447810 -0.006402061 0.005913472 -0.001417816 -0.000537376 -0.003318756 0.006826986 0.004560330 -0.003122051 0.000374354 0.000156083 0.001003898 -0.000555914 -0.002871121 -0.000703808 0.003030762 0.000504577 0.005325852 -0.001390066 0.001062930 0.004844170 -0.001863399 -0.000003611 0.003747606 0.003070353 -0.001311210 -0.003744207 0.001123133 0.000612494 0.004853974 0.008287182 0.005780228 0.013139991 -0.007485394 0.001245612 -0.000634111 -0.016545447 -0.001398748 -0.007367363 0.001248087 0.001299166 -0.000457724 0.000689390 0.000962135 -0.001589742 0.001157211 0.000006235 0.000239629 0.001623551 0.000505092 -0.001116078 0.000277038 0.001303677 0.000488299 -0.000367501 -0.001693956 -0.000267964 -0.000223497 -0.000999208 0.001886147 0.001734776 -0.000988174 0.000508321 -0.001351696 -0.000891782 -0.001382495 -0.002147888 0.000215280 -0.000215992 -0.001147782 -0.002234790 0.000848539 0.001491402 0.000897183 0.000860267 -0.001318140 0.001795270 -0.000863234 0.000348789 -0.000209973 -0.000405272 0.001157649 -0.000134085 0.000788622 0.000617032 -0.000609657 -0.000064873 -0.000357641 -0.000163029 -0.000422262 0.017704698 0.005184508 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.27046043850 -1817.27046145335 -0.000001014851 -1817.27046145893 -0.000000005575 -1817.27046146321 -0.000000004283 -1817.27046146347 -0.000000000264 -1817.27046146374 -0.000000000270 -1817.27046146390 -0.000000000153 -1817.27046146371 0.000000000185 -1817.27046146 8 1.811337187930e+03 -8.559478459792e+03 2.789140026486e+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) PT244847.800S Sun Sep 19 08:58:56 2021 9.12288560e-01 1.54126513e+00 -1.08482424e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2704615 3.388E-9 1.93E-5 -9.1498831,4.0663785,5.0835046,13.2629747,-0.4324554,0.428049 C01 [X(C15H17Cl2N3O2)] 0.756325 -1.0770675 1.6286529 0.000011086 0.000004261 0.000007946 -0.000020976 0.000002153 0.000003485 0.000051291 0.000013576 -0.000002501 0.000021952 0.000019981 -0.000016602 -0.000035405 0.000008913 0.000034772 -0.000036688 -0.000040956 0.000010764 0.000018006 -0.000054646 0.000011002 -0.000009455 -0.000013614 0.000004925 -0.000023908 0.000028526 0.000034062 0.000004250 -0.000039422 -0.000016549 -0.000014966 -0.000000538 0.000002255 -0.000051566 -0.000014475 -0.000024803 -0.000025627 0.000000182 0.000009460 0.000016029 0.000006692 0.000001756 0.000000315 -0.000005692 -0.000007242 -0.000005470 -0.000006670 -0.000010620 0.000000992 -0.000021506 0.000000131 0.000005291 0.000000349 -0.000010790 0.000013981 -0.000014227 -0.000007398 0.000001373 0.000033731 -0.000061966 0.000006704 -0.000006090 0.000012942 0.000089857 0.000058226 0.000010457 -0.000009352 0.000002013 -0.000000862 -0.000000334 0.000001228 -0.000008360 -0.000006074 0.000010114 0.000010763 -0.000005406 -0.000000646 0.000000032 0.000001477 -0.000005398 -0.000004427 0.000006270 0.000021179 0.000006615 0.000018486 -0.000008558 0.000002024 -0.000012590 0.000007211 -0.000006540 0.000001843 0.000010559 -0.000002625 0.000004937 0.000004705 0.000003839 -0.000000153 0.000011178 0.000003297 -0.000003436 -0.000006596 0.000002080 -0.000000868 0.000000094 0.000001005 -0.000004249 -0.000005047 0.000005908 -0.000003929 -0.000001879 -0.000004420 -0.000003537 0.000001635 0.000003535 -0.000000155 -0.000000548 0.000002650 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-DEPAZ14 PAULAPLA Optimization propiconazole_RS CONF312 octanol 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_RS CONF312 octanol 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_RS/octanol/CONF312/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 1.7655 1.7616 1.4056 1.4463 1.4247 1.4433 1.3602 1.4512 1.3458 1.3206 1.3253 1.3624 1.5386 1.5399 1.5325 1.5202 1.0973 1.093 1.0907 1.5354 1.0947 1.096 1.0867 1.09 1.4018 1.3984 1.5318 1.0968 1.0951 1.3929 1.3906 1.0816 1.0944 1.0933 1.095 1.3887 1.0816 1.3884 1.0824 1.078 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 106.8862 108.8648 121.5425 109.5444 128.7126 102.7647 102.9126 105.9145 110.1073 112.1967 107.6181 110.1794 110.624 101.4324 108.0404 108.5946 117.5558 110.1523 110.3973 104.246 108.5016 108.867 111.8984 113.0138 110.0367 114.8774 106.6475 108.679 108.8616 110.405 107.0287 111.6115 107.8131 109.112 111.1145 108.091 109.0575 123.5843 119.295 117.1185 115.1838 109.206 107.5717 109.708 108.6399 106.1279 122.2791 115.8154 121.9053 122.3228 118.4455 119.2308 110.6105 112.3371 111.0523 107.16 107.6632 107.8104 118.7301 120.3999 120.8699 118.5151 120.6479 120.8368 110.1642 122.7625 127.0733 118.9097 119.6855 121.4047 114.612 121.8784 123.5085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -32.8958 -148.9708 87.3533 35.714 159.925 -80.3187 15.5288 133.2792 -106.027 6.5271 -112.8612 127.3925 175.6992 0.4217 -97.1768 25.1179 143.4321 77.1168 -160.5885 -42.2743 -0.4806 179.5759 -175.3215 4.735 -0.2373 179.398 0.3104 -179.7492 -0.0382 -179.6667 52.8822 -67.496 172.8759 -62.1185 177.5033 57.8752 177.4679 57.0897 -62.5384 51.0184 -129.5305 168.7594 -11.7895 -72.368 107.0831 -25.1345 91.9249 -143.1899 -142.6446 -25.5852 99.3 89.7475 -153.193 -28.3078 170.839 50.1357 -64.9357 -75.2647 164.0321 48.9607 52.2254 -68.4778 176.4508 70.7507 -53.1954 -167.9584 -169.7695 66.2844 -48.4786 -52.5583 -176.5044 68.7326 0.2884 -179.8718 -179.1738 0.666 179.9826 0.3296 -0.5312 179.8158 174.439 -65.8704 54.9593 -61.8797 57.8109 178.6406 53.7294 173.42 -65.7503 179.5275 -0.4955 -0.3221 179.655 0.0548 -179.7831 179.7052 -0.1328 179.9308 -0.1876 -0.0461 179.8355 -179.8013 0.318 0.0363 -179.8444 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00247 0.00304 0.00350 0.00444 0.00465 0.00549 0.00736 0.00810 0.01297 0.01754 0.01763 0.02087 0.02325 0.02367 0.02506 0.02736 0.03004 0.03371 0.03489 0.03507 0.03633 0.03795 0.03834 0.04130 0.04194 0.04466 0.04561 0.04628 0.04887 0.05122 0.05160 0.05765 0.06023 0.07057 0.07151 0.07314 0.07501 0.08370 0.08449 0.09307 0.09884 0.10303 0.10837 0.10874 0.11372 0.11600 0.11686 0.11783 0.11905 0.12041 0.12389 0.13376 0.14556 0.15046 0.15439 0.15638 0.15983 0.17470 0.18277 0.19266 0.19848 0.20096 0.20963 0.21654 0.21850 0.23164 0.23443 0.23722 0.24397 0.25073 0.25273 0.25418 0.26120 0.27873 0.28449 0.28711 0.28890 0.30075 0.30847 0.32238 0.32555 0.32763 0.32912 0.33102 0.33154 0.33262 0.33375 0.33798 0.34045 0.34350 0.34629 0.35221 0.35893 0.36064 0.36288 0.36480 0.36906 0.37223 0.37589 0.37811 0.38098 0.40333 0.42850 0.44325 0.45336 0.46396 0.49729 0.50292 0.51977 0.55429 Angle between quadratic step and forces= 83.69 degrees. 1 2 3 0.04866107 0.00108285 0.00000039 0.00068253 0.00006688 0.00006688 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 3.33622 3.32900 2.65613 2.73304 2.69226 2.72752 2.57042 2.74228 2.54328 2.49559 2.50454 2.57465 2.90754 2.91000 2.89592 2.87268 2.07366 2.06540 2.06115 2.90157 2.06862 2.07122 2.05352 2.05980 2.64901 2.64257 2.89470 2.07265 2.06937 2.63217 2.62795 2.04396 2.06812 2.06605 2.06926 2.62421 2.04395 2.62366 2.04542 2.03704 2.03983 1.86552 1.90005 2.12132 1.91191 2.24646 1.79358 1.79616 1.84856 1.92173 1.95820 1.87829 1.92299 1.93075 1.77033 1.88566 1.89533 2.05174 1.92252 1.92680 1.81944 1.89371 1.90009 1.95300 1.97246 1.92050 2.00499 1.86135 1.89681 1.89999 1.92693 1.86800 1.94799 1.88169 1.90436 1.93931 1.88654 1.90341 2.15695 2.08209 2.04410 2.01034 1.90600 1.87748 1.91477 1.89612 1.85228 2.13417 2.02136 2.12765 2.13494 2.06726 2.08097 1.93052 1.96065 1.93823 1.87029 1.87908 1.88165 2.07223 2.10138 2.10958 2.06848 2.10570 2.10900 1.92273 2.14261 2.21785 2.07537 2.08891 2.11891 2.00036 2.12718 2.15563 -0.57414 -2.60003 1.52460 0.62333 2.79122 -1.40183 0.27103 2.32616 -1.85052 0.11392 -1.96980 2.22342 3.06653 0.00736 -1.69606 0.43839 2.50336 1.34594 -2.80280 -0.73783 -0.00839 3.13419 -3.05994 0.08264 -0.00414 3.13109 0.00542 -3.13722 -0.00067 -3.13578 0.92297 -1.17803 3.01725 -1.08417 3.09802 1.01011 3.09740 0.99640 -1.09150 0.89044 -2.26073 2.94541 -0.20577 -1.26306 1.86895 -0.43868 1.60439 -2.49914 -2.48962 -0.44655 1.73311 1.56639 -2.67372 -0.49406 2.98170 0.87503 -1.13334 -1.31362 2.86290 0.85452 0.91151 -1.19516 3.07965 1.23483 -0.92843 -2.93143 -2.96304 1.15688 -0.84611 -0.91732 -3.08058 1.19961 0.00503 -3.13936 -3.12717 0.01162 3.14129 0.00575 -0.00927 3.13838 3.04454 -1.14966 0.95922 -1.08000 1.00899 3.11787 0.93776 3.02675 -1.14756 3.13335 -0.00865 -0.00562 3.13557 0.00096 -3.13781 3.13645 -0.00232 3.14038 -0.00327 -0.00081 3.13872 -3.13813 0.00555 0.00063 -3.13888 -0.00001 -0.00002 -0.00003 0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00004 -0.00006 -0.00005 -0.00002 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00005 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 -0.00018 -0.00064 -0.00071 -0.00179 0.00072 -0.00007 -0.00015 -0.00015 -0.00016 -0.00014 -0.00005 -0.00127 0.00068 0.00411 0.00027 -0.00016 -0.00070 0.00055 -0.00005 0.00005 -0.00005 0.00010 0.00004 -0.00020 0.00002 -0.00003 -0.00005 0.00003 0.00000 -0.00002 0.00010 -0.00008 0.00029 0.00005 0.00003 -0.00003 0.00001 0.00001 0.00004 -0.00001 -0.00315 -0.00193 -0.00021 0.00008 0.00020 -0.00011 -0.00005 -0.00251 0.00095 0.00049 -0.00074 0.00164 0.00004 0.00316 0.00237 -0.00126 -0.00218 -0.00001 -0.00160 0.00274 -0.00403 0.00312 0.00178 -0.00287 -0.00062 -0.00237 0.00059 0.00125 -0.00089 0.00116 0.00040 0.00096 0.00052 0.00014 -0.00065 -0.00040 -0.00059 0.00080 -0.00087 0.00008 0.00084 -0.00120 0.00033 -0.00073 0.00062 0.00014 -0.00044 0.00047 -0.00003 0.00004 0.00001 -0.00004 0.00018 0.00006 0.00011 0.00020 -0.00008 -0.00049 -0.00004 0.00000 0.00004 -0.00014 0.00011 0.00003 -0.00001 0.00010 -0.00009 -0.00004 -0.00006 0.00011 0.00009 0.00002 -0.00011 -0.02843 -0.02666 -0.02776 -0.00545 -0.00518 -0.00645 0.05237 0.05183 0.05238 -0.05410 -0.05567 -0.05438 0.00128 0.00043 0.00267 0.00281 0.00248 0.00369 0.00383 0.00351 -0.00025 -0.00036 -0.00116 -0.00127 -0.00047 0.00003 -0.00003 0.00007 0.00033 -0.00018 -0.00878 -0.00964 -0.00828 -0.00589 -0.00675 -0.00539 -0.00745 -0.00832 -0.00696 -0.00432 -0.00391 -0.00608 -0.00567 -0.00593 -0.00552 0.03529 0.03298 0.03132 0.03126 0.02896 0.02730 0.03542 0.03312 0.03146 -0.02466 -0.02248 -0.02386 -0.02023 -0.01805 -0.01943 -0.02364 -0.02146 -0.02284 -0.01864 -0.01733 -0.01705 -0.02008 -0.01877 -0.01849 -0.01946 -0.01815 -0.01787 0.00011 -0.00016 -0.00029 -0.00056 -0.00049 -0.00065 -0.00010 -0.00026 0.00483 0.00525 0.00474 0.00327 0.00369 0.00318 0.00337 0.00380 0.00328 0.00055 0.00053 0.00080 0.00079 0.00048 0.00031 0.00065 0.00047 -0.00041 -0.00039 -0.00040 -0.00038 -0.00021 -0.00023 -0.00004 -0.00006 -0.00045 -0.00018 -0.00063 -0.00065 -0.00185 0.00068 -0.00007 -0.00015 -0.00015 -0.00016 -0.00014 -0.00005 -0.00127 0.00068 0.00414 0.00027 -0.00016 -0.00070 0.00055 -0.00005 0.00005 -0.00005 0.00010 0.00004 -0.00020 0.00002 -0.00003 -0.00005 0.00003 0.00000 -0.00002 0.00010 -0.00008 0.00029 0.00005 0.00003 -0.00003 0.00001 0.00001 0.00004 -0.00001 -0.00347 -0.00261 -0.00021 0.00008 0.00020 -0.00011 -0.00005 -0.00269 0.00100 0.00055 -0.00065 0.00168 -0.00002 0.00301 0.00244 -0.00124 -0.00208 -0.00004 -0.00163 0.00235 -0.00391 0.00326 0.00188 -0.00281 -0.00065 -0.00237 0.00058 0.00125 -0.00089 0.00116 0.00040 0.00096 0.00052 0.00014 -0.00065 -0.00040 -0.00059 0.00080 -0.00087 0.00008 0.00084 -0.00120 0.00033 -0.00073 0.00061 0.00014 -0.00044 0.00047 -0.00003 0.00004 0.00001 -0.00004 0.00018 0.00006 0.00011 0.00020 -0.00008 -0.00049 -0.00004 0.00000 0.00004 -0.00014 0.00011 0.00003 -0.00001 0.00010 -0.00009 -0.00004 -0.00006 0.00011 0.00009 0.00002 -0.00011 -0.02837 -0.02663 -0.02773 -0.00559 -0.00523 -0.00649 0.05238 0.05185 0.05241 -0.05405 -0.05559 -0.05440 0.00128 0.00043 0.00267 0.00281 0.00248 0.00369 0.00383 0.00351 -0.00025 -0.00036 -0.00116 -0.00127 -0.00047 0.00003 -0.00003 0.00007 0.00033 -0.00018 -0.00885 -0.00972 -0.00836 -0.00582 -0.00668 -0.00532 -0.00745 -0.00831 -0.00695 -0.00424 -0.00383 -0.00617 -0.00575 -0.00592 -0.00551 0.03532 0.03298 0.03140 0.03126 0.02892 0.02734 0.03540 0.03306 0.03148 -0.02462 -0.02244 -0.02382 -0.02026 -0.01808 -0.01946 -0.02365 -0.02147 -0.02284 -0.01864 -0.01733 -0.01705 -0.02008 -0.01877 -0.01849 -0.01946 -0.01815 -0.01787 0.00011 -0.00016 -0.00029 -0.00056 -0.00048 -0.00065 -0.00010 -0.00026 0.00483 0.00525 0.00474 0.00327 0.00369 0.00318 0.00337 0.00380 0.00328 0.00055 0.00053 0.00080 0.00079 0.00048 0.00031 0.00065 0.00047 -0.00041 -0.00039 -0.00040 -0.00038 -0.00021 -0.00023 -0.00004 -0.00006 3.33577 3.32882 2.65550 2.73239 2.69041 2.72820 2.57034 2.74213 2.54313 2.49543 2.50440 2.57460 2.90628 2.91068 2.90006 2.87295 2.07350 2.06469 2.06170 2.90152 2.06868 2.07117 2.05362 2.05984 2.64880 2.64259 2.89468 2.07260 2.06940 2.63217 2.62792 2.04406 2.06804 2.06634 2.06932 2.62424 2.04392 2.62367 2.04544 2.03708 2.03983 1.86205 1.89744 2.12111 1.91199 2.24666 1.79347 1.79612 1.84586 1.92273 1.95876 1.87764 1.92467 1.93073 1.77334 1.88810 1.89409 2.04966 1.92248 1.92517 1.82178 1.88980 1.90335 1.95488 1.96966 1.91985 2.00262 1.86193 1.89806 1.89910 1.92809 1.86840 1.94895 1.88221 1.90450 1.93866 1.88614 1.90283 2.15775 2.08122 2.04418 2.01118 1.90481 1.87781 1.91403 1.89674 1.85242 2.13373 2.02183 2.12762 2.13497 2.06727 2.08093 1.93070 1.96071 1.93834 1.87050 1.87900 1.88115 2.07219 2.10138 2.10962 2.06833 2.10581 2.10903 1.92271 2.14271 2.21776 2.07532 2.08884 2.11902 2.00045 2.12720 2.15552 -0.60251 -2.62666 1.49687 0.61774 2.78599 -1.40831 0.32341 2.37801 -1.79811 0.05987 -2.02539 2.16901 3.06781 0.00779 -1.69339 0.44120 2.50585 1.34963 -2.79896 -0.73432 -0.00864 3.13384 -3.06110 0.08138 -0.00461 3.13111 0.00538 -3.13714 -0.00034 -3.13596 0.91412 -1.18774 3.00890 -1.08999 3.09133 1.00479 3.08995 0.98809 -1.09845 0.88620 -2.26457 2.93924 -0.21152 -1.26898 1.86344 -0.40336 1.63737 -2.46774 -2.45836 -0.41763 1.76045 1.60179 -2.64066 -0.46259 2.95708 0.85259 -1.15716 -1.33388 2.84482 0.83506 0.88786 -1.21663 3.05680 1.21619 -0.94576 -2.94848 -2.98312 1.13811 -0.86460 -0.93678 -3.09873 1.18174 0.00514 -3.13952 -3.12746 0.01106 3.14080 0.00510 -0.00937 3.13812 3.04936 -1.14440 0.96396 -1.07673 1.01268 3.12105 0.94113 3.03055 -1.14428 3.13389 -0.00811 -0.00482 3.13636 0.00144 -3.13750 3.13709 -0.00185 3.13997 -0.00367 -0.00120 3.13834 -3.13834 0.00532 0.00059 -3.13893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000012 0.222071 0.048791 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.822935e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.7826401893 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 -0.0464288294 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.383841 0.000000 3.065020 6.779064 0.000000 4.598982 6.694915 2.259092 0.000000 4.463493 8.235835 2.819168 2.867410 0.000000 4.543621 9.023176 3.174483 3.960912 1.360205 0.000000 6.501331 10.300247 4.364502 4.153760 2.190337 2.258087 0.000000 3.203327 6.102147 1.405561 1.424684 2.473427 3.354695 4.322554 0.000000 4.186923 7.082510 1.446265 2.349524 3.863014 4.287524 4.959666 2.290902 0.000000 5.146012 7.381836 2.306231 1.443343 3.653163 4.441861 4.472996 2.332964 1.532453 0.000000 4.978068 8.382716 2.400891 3.671976 4.536644 4.563085 5.161243 3.599594 1.520155 2.610489 0.000000 3.451219 6.809616 2.414503 2.392480 1.451152 2.453809 3.603288 1.538605 3.601895 3.509670 4.647728 0.000000 2.779416 4.563012 2.445875 2.432003 3.824012 4.668458 5.807180 1.539906 3.092168 3.303561 4.510745 2.531347 0.000000 6.245853 9.024832 3.800865 4.655342 5.950235 6.038680 6.354449 4.852928 2.575323 3.330041 1.535447 6.043078 5.580529 0.000000 1.765452 4.012995 3.040873 3.754106 4.571166 5.133277 6.674839 2.593162 3.857902 4.471977 5.067712 3.253097 1.401794 6.165227 0.000000 4.047828 4.016142 3.576613 2.730781 4.753989 5.791660 6.578849 2.536558 3.814212 3.616575 5.322279 3.499136 1.398388 6.144098 2.389060 0.000000 7.335537 9.682079 4.576330 4.732531 6.287010 6.556811 6.347876 5.347029 3.248627 3.291007 2.589539 6.503402 6.175048 1.531811 7.016675 6.496870 0.000000 2.683031 2.719745 4.367948 4.862650 5.897592 6.493962 8.018867 3.875109 4.991979 5.565392 6.208737 4.519577 2.443162 7.141539 1.392882 2.776121 7.992087 0.000000 4.545107 2.730105 4.762185 4.113404 6.041118 7.031788 7.936522 3.837261 4.959036 4.895596 6.422007 4.701356 2.443149 7.124482 2.781905 1.390649 7.534637 2.421837 0.000000 5.735585 9.102417 3.653239 3.046182 1.345846 2.210494 1.325346 3.264375 4.321588 3.687182 4.901894 2.521913 4.679065 6.140645 5.647956 5.349909 6.156706 6.940734 6.695662 0.000000 3.985396 1.761631 5.060334 4.984784 6.507556 7.312846 8.556080 4.340555 5.437661 5.720461 6.789191 5.099274 2.801412 7.558097 2.393337 2.388503 8.206784 1.388671 1.388381 7.373185 0.000000 5.824176 10.191878 4.056784 4.537663 2.094743 1.320611 1.362446 4.289493 4.883552 4.820852 4.921338 3.489815 5.730388 6.259370 6.343295 6.737772 6.561223 7.716927 8.047315 2.102339 8.457062 0.000000 4.087972 6.332437 2.075557 2.852883 4.716857 5.192629 6.001483 2.698097 1.097332 2.170538 2.162817 4.173442 2.923239 2.781733 3.529456 3.472587 3.562649 4.441976 4.398495 5.264970 4.795997 5.905516 0.000000 5.857231 8.441505 2.844802 2.068572 3.555570 4.235553 3.816093 3.007279 2.189139 1.092960 2.714131 3.838881 4.224931 3.385424 5.379587 4.599726 3.074242 6.551305 5.918805 3.268343 6.759648 4.313499 3.054207 0.000000 5.821561 7.266133 3.215355 2.071483 4.657790 5.518624 5.418106 3.108930 2.201135 1.090713 3.216874 4.383332 3.703221 3.489908 4.902746 3.635854 3.177340 5.801277 4.764597 4.599221 5.723308 5.872144 2.389400 1.789161 0.000000 4.490756 8.317956 2.519535 4.318429 4.806409 4.607900 5.616172 3.888553 2.112491 3.485811 1.094668 4.837545 4.647895 2.154679 4.901686 5.634211 3.504049 6.013144 6.632928 5.404235 6.777180 5.115305 2.505580 3.693480 4.132934 0.000000 5.428637 9.152918 2.671607 3.761284 4.098637 3.994261 4.322669 3.794279 2.139956 2.780015 1.096043 4.548727 4.983289 2.175412 5.634352 5.840401 2.801293 6.882470 7.054817 4.287596 7.490834 4.105212 3.057219 2.467347 3.555307 1.761345 0.000000 2.763660 6.669271 2.751246 3.346249 2.061921 2.543249 4.221813 2.180084 4.128500 4.360643 5.065063 1.086677 2.762291 6.526934 2.988116 3.916051 7.185276 4.219342 4.928429 3.333880 5.032456 3.785853 4.594137 4.743359 5.243469 5.021815 5.026697 0.000000 4.139712 6.660444 3.331753 2.597930 2.080798 3.266610 3.985165 2.144051 4.345753 3.950947 5.524305 1.089997 2.761757 6.831403 3.605109 3.349449 7.137121 4.676742 4.478735 2.753930 5.022328 4.139686 4.827098 4.297286 4.664890 5.812397 5.434220 1.772699 0.000000 6.134755 8.414119 4.046436 4.903145 6.504657 6.679070 7.175827 5.022555 2.773670 3.652376 2.160686 6.363080 5.450610 1.096798 5.922720 5.905570 2.163920 6.727202 6.713943 6.812417 7.073637 7.059720 2.528777 3.991274 3.605493 2.519113 3.072975 6.789818 7.111189 0.000000 6.785596 9.884623 4.517410 5.615397 6.566972 6.448244 6.805796 5.702668 3.476441 4.326074 2.138223 6.782184 6.472676 1.095065 6.933129 7.139621 2.148928 7.919905 8.105042 6.772747 8.442282 6.581664 3.716911 4.252273 4.562690 2.378501 2.534067 7.178314 7.645733 1.751971 0.000000 4.913342 4.868252 3.810004 2.307582 4.694730 5.862485 6.267327 2.695724 3.830750 3.205818 5.339391 3.638666 2.136885 6.061767 3.368973 1.081617 6.158412 3.857736 2.138420 5.019002 3.368532 6.638644 3.637782 4.104827 3.069716 5.847210 5.754407 4.308102 3.354775 5.914940 7.110029 0.000000 8.251095 10.342857 5.604285 5.749647 7.380786 7.627247 7.373830 6.382660 4.241919 4.307590 3.524252 7.581181 7.112084 2.173568 7.911422 7.350617 1.094400 8.801836 8.295750 7.223748 8.960173 7.595999 4.394521 4.119562 4.034411 4.307177 3.786399 8.251719 8.200901 2.519612 2.451102 7.003656 0.000000 7.195186 9.048786 4.419214 4.115633 6.074883 6.567263 6.279877 4.925374 3.042780 2.703862 2.927138 6.152246 5.653443 2.194255 6.626016 5.776377 1.093307 7.538083 6.794017 5.893987 7.594220 6.644323 3.259261 2.639077 2.302732 3.932689 3.221018 6.923199 6.650870 2.519073 3.076016 5.327848 1.760418 0.000000 7.665400 10.378331 4.747349 4.836850 6.005990 6.195727 5.712893 5.508713 3.606125 3.463501 2.827239 6.461163 6.555046 2.179578 7.458389 6.957106 1.095008 8.547294 8.108130 5.710099 8.819857 5.994024 4.188355 2.899296 3.556544 3.772995 2.595303 7.182930 7.098325 3.080165 2.535022 6.554097 1.767478 1.768254 0.000000 2.787418 2.861843 5.066779 5.840045 6.607744 7.046844 8.752962 4.744629 5.753923 6.488109 6.831384 5.268774 3.419791 7.765553 2.152845 3.857727 8.743858 1.081612 3.402902 7.741095 2.153978 8.317619 5.184066 7.452622 6.765649 6.481646 7.527536 4.786210 5.493033 7.310662 8.451936 4.939342 9.526117 8.373177 9.316433 0.000000 5.627286 2.879077 5.663091 4.709367 6.834926 7.910992 8.619637 4.690642 5.703938 5.446874 7.173546 5.544839 3.420682 7.738352 3.864293 2.154087 7.991174 3.403455 1.082392 7.348914 2.154019 8.856814 5.118555 6.446171 5.132303 7.478904 7.806391 5.867796 5.192811 7.289572 8.758557 2.470628 8.683263 7.154835 8.592184 4.298761 0.000000 6.211221 8.934608 4.067608 2.804813 2.131542 3.236230 2.154307 3.402035 4.538479 3.574057 5.306302 2.846969 4.679941 6.404207 5.817928 5.071236 6.224576 7.015503 6.399736 1.077956 7.245197 3.159796 5.392685 3.193887 4.299858 5.944953 4.787927 3.817497 2.725440 7.012968 7.148308 4.554952 7.260355 5.790293 5.822971 7.906502 6.918339 0.000000 6.446549 11.087518 4.816298 5.531946 3.135806 2.101159 2.155281 5.235423 5.592969 5.669957 5.373547 4.477301 6.657671 6.651479 7.163594 7.727666 7.003501 8.539769 9.023127 3.144382 9.363140 1.079434 6.622349 5.097161 6.722023 5.457576 4.479119 4.635464 5.172341 7.513845 6.806061 7.665455 7.983365 7.232506 6.358685 9.065504 9.862482 4.173492 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3446888 0.1474459 0.1265116 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= 2.38D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.21D-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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27046146368 -1817.27046146 1 1.811337188000e+03 -8.559478462003e+03 2.789140028628e+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= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12057 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.53D+02 6.16D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 4.46D+01 8.44D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.44D-01 6.61D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.08D-03 4.21D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.87D-06 2.56D-04. 103 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.57D-08 1.22D-05. 47 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.32D-11 3.65D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.83D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 738 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.952 13.092 233.289 -6.512 -26.998 295.004 386.591 16.101 252.482 -5.816 -35.445 350.179 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT94507.600S Sun Sep 19 10:05:51 2021 9.12288563e-01 1.54126500e+00 -1.08482392e+00 3.61951716e+02 1.30924228e+01 2.33289002e+02 -6.51208833e+00 -2.69980035e+01 2.95004401e+02 -14.6245 -4.7699 -0.0010 0.0027 0.0027 3.0239 11.4640 27.5598 35.5389 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 -5.7230 27.4318 35.3005 48.6269 49.7064 66.2694 85.7257 100.6147 126.2998 140.0533 160.2464 171.7757 196.9420 205.8232 242.0134 263.9278 287.5733 300.5801 324.7298 342.7061 365.9455 391.2164 401.8521 438.5193 457.4265 466.3264 512.8467 538.8380 581.4692 643.4645 652.8527 672.0025 681.7797 692.2621 717.5415 746.3865 788.6794 793.2856 822.0625 839.4115 844.2580 873.5040 880.2366 894.0453 898.9696 903.5183 920.4778 945.6974 978.9912 989.4925 1000.5382 1018.4209 1024.5128 1029.4959 1060.7522 1069.3640 1075.1129 1092.1851 1118.1381 1140.1680 1141.7589 1165.4070 1171.1037 1199.3291 1214.5242 1219.5134 1229.8707 1231.8909 1267.3642 1286.7781 1289.7169 1298.4449 1307.7104 1335.2436 1348.0086 1361.2143 1376.8846 1386.1454 1392.2476 1397.4832 1407.4149 1414.5778 1422.7367 1456.7399 1477.3721 1479.5273 1480.4462 1492.5337 1492.6694 1499.2551 1513.6465 1532.1214 1591.3714 1618.3625 3006.9458 3012.2649 3019.5228 3021.5523 3046.5943 3048.7167 3066.6924 3077.4933 3089.2147 3100.5702 3109.9385 3168.5138 3201.4673 3213.7922 3215.4194 3247.9374 3270.1341 3.6844 10.7255 4.5295 3.2594 6.8509 4.9193 3.6166 4.6320 2.3809 6.0096 5.5326 6.5769 6.7874 4.1989 4.2790 5.0146 1.7361 7.7974 2.5324 6.6756 4.7680 1.8697 10.0223 4.1322 2.2100 3.1583 7.7270 5.5355 4.3643 3.9070 3.3080 5.3434 4.3146 3.8359 5.9403 4.7005 1.4464 4.2516 5.1324 2.3413 1.5372 1.5489 2.2365 1.4210 1.4228 1.5831 2.7931 7.1518 4.6309 1.4649 2.0243 3.3672 3.0030 4.0208 2.0854 2.8961 4.4030 2.5234 2.8305 2.1145 2.0043 1.9199 1.7455 2.9651 2.1973 3.1095 1.7391 1.2922 1.2592 2.0059 1.7873 1.1757 6.2669 2.4207 1.1960 1.4425 1.3937 1.3272 2.1131 1.6118 2.6650 1.2934 1.5366 1.3588 1.0660 2.3871 1.0877 1.1035 2.2237 1.0597 1.0829 3.7265 7.5319 6.3471 1.0831 1.0634 1.0383 1.0634 1.0904 1.0654 1.1027 1.1015 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0.000004941 0.000004704 0.000003838 -0.000000154 0.000011175 0.000003298 -0.000003436 -0.000006595 0.000002082 -0.000000867 0.000000093 0.000001006 -0.000004245 -0.000005048 0.000005909 -0.000003924 -0.000001880 -0.000004416 -0.000003539 0.000001635 0.000003535 -0.000000162 -0.000000547 0.000002647 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 19-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=n-Octanol) 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_RS/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RS CONF312 octanol 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 2141.7826401893 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 -0.0464288294 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.383841 0.000000 3.065020 6.779064 0.000000 4.598982 6.694915 2.259092 0.000000 4.463493 8.235835 2.819168 2.867410 0.000000 4.543621 9.023176 3.174483 3.960912 1.360205 0.000000 6.501331 10.300247 4.364502 4.153760 2.190337 2.258087 0.000000 3.203327 6.102147 1.405561 1.424684 2.473427 3.354695 4.322554 0.000000 4.186923 7.082510 1.446265 2.349524 3.863014 4.287524 4.959666 2.290902 0.000000 5.146012 7.381836 2.306231 1.443343 3.653163 4.441861 4.472996 2.332964 1.532453 0.000000 4.978068 8.382716 2.400891 3.671976 4.536644 4.563085 5.161243 3.599594 1.520155 2.610489 0.000000 3.451219 6.809616 2.414503 2.392480 1.451152 2.453809 3.603288 1.538605 3.601895 3.509670 4.647728 0.000000 2.779416 4.563012 2.445875 2.432003 3.824012 4.668458 5.807180 1.539906 3.092168 3.303561 4.510745 2.531347 0.000000 6.245853 9.024832 3.800865 4.655342 5.950235 6.038680 6.354449 4.852928 2.575323 3.330041 1.535447 6.043078 5.580529 0.000000 1.765452 4.012995 3.040873 3.754106 4.571166 5.133277 6.674839 2.593162 3.857902 4.471977 5.067712 3.253097 1.401794 6.165227 0.000000 4.047828 4.016142 3.576613 2.730781 4.753989 5.791660 6.578849 2.536558 3.814212 3.616575 5.322279 3.499136 1.398388 6.144098 2.389060 0.000000 7.335537 9.682079 4.576330 4.732531 6.287010 6.556811 6.347876 5.347029 3.248627 3.291007 2.589539 6.503402 6.175048 1.531811 7.016675 6.496870 0.000000 2.683031 2.719745 4.367948 4.862650 5.897592 6.493962 8.018867 3.875109 4.991979 5.565392 6.208737 4.519577 2.443162 7.141539 1.392882 2.776121 7.992087 0.000000 4.545107 2.730105 4.762185 4.113404 6.041118 7.031788 7.936522 3.837261 4.959036 4.895596 6.422007 4.701356 2.443149 7.124482 2.781905 1.390649 7.534637 2.421837 0.000000 5.735585 9.102417 3.653239 3.046182 1.345846 2.210494 1.325346 3.264375 4.321588 3.687182 4.901894 2.521913 4.679065 6.140645 5.647956 5.349909 6.156706 6.940734 6.695662 0.000000 3.985396 1.761631 5.060334 4.984784 6.507556 7.312846 8.556080 4.340555 5.437661 5.720461 6.789191 5.099274 2.801412 7.558097 2.393337 2.388503 8.206784 1.388671 1.388381 7.373185 0.000000 5.824176 10.191878 4.056784 4.537663 2.094743 1.320611 1.362446 4.289493 4.883552 4.820852 4.921338 3.489815 5.730388 6.259370 6.343295 6.737772 6.561223 7.716927 8.047315 2.102339 8.457062 0.000000 4.087972 6.332437 2.075557 2.852883 4.716857 5.192629 6.001483 2.698097 1.097332 2.170538 2.162817 4.173442 2.923239 2.781733 3.529456 3.472587 3.562649 4.441976 4.398495 5.264970 4.795997 5.905516 0.000000 5.857231 8.441505 2.844802 2.068572 3.555570 4.235553 3.816093 3.007279 2.189139 1.092960 2.714131 3.838881 4.224931 3.385424 5.379587 4.599726 3.074242 6.551305 5.918805 3.268343 6.759648 4.313499 3.054207 0.000000 5.821561 7.266133 3.215355 2.071483 4.657790 5.518624 5.418106 3.108930 2.201135 1.090713 3.216874 4.383332 3.703221 3.489908 4.902746 3.635854 3.177340 5.801277 4.764597 4.599221 5.723308 5.872144 2.389400 1.789161 0.000000 4.490756 8.317956 2.519535 4.318429 4.806409 4.607900 5.616172 3.888553 2.112491 3.485811 1.094668 4.837545 4.647895 2.154679 4.901686 5.634211 3.504049 6.013144 6.632928 5.404235 6.777180 5.115305 2.505580 3.693480 4.132934 0.000000 5.428637 9.152918 2.671607 3.761284 4.098637 3.994261 4.322669 3.794279 2.139956 2.780015 1.096043 4.548727 4.983289 2.175412 5.634352 5.840401 2.801293 6.882470 7.054817 4.287596 7.490834 4.105212 3.057219 2.467347 3.555307 1.761345 0.000000 2.763660 6.669271 2.751246 3.346249 2.061921 2.543249 4.221813 2.180084 4.128500 4.360643 5.065063 1.086677 2.762291 6.526934 2.988116 3.916051 7.185276 4.219342 4.928429 3.333880 5.032456 3.785853 4.594137 4.743359 5.243469 5.021815 5.026697 0.000000 4.139712 6.660444 3.331753 2.597930 2.080798 3.266610 3.985165 2.144051 4.345753 3.950947 5.524305 1.089997 2.761757 6.831403 3.605109 3.349449 7.137121 4.676742 4.478735 2.753930 5.022328 4.139686 4.827098 4.297286 4.664890 5.812397 5.434220 1.772699 0.000000 6.134755 8.414119 4.046436 4.903145 6.504657 6.679070 7.175827 5.022555 2.773670 3.652376 2.160686 6.363080 5.450610 1.096798 5.922720 5.905570 2.163920 6.727202 6.713943 6.812417 7.073637 7.059720 2.528777 3.991274 3.605493 2.519113 3.072975 6.789818 7.111189 0.000000 6.785596 9.884623 4.517410 5.615397 6.566972 6.448244 6.805796 5.702668 3.476441 4.326074 2.138223 6.782184 6.472676 1.095065 6.933129 7.139621 2.148928 7.919905 8.105042 6.772747 8.442282 6.581664 3.716911 4.252273 4.562690 2.378501 2.534067 7.178314 7.645733 1.751971 0.000000 4.913342 4.868252 3.810004 2.307582 4.694730 5.862485 6.267327 2.695724 3.830750 3.205818 5.339391 3.638666 2.136885 6.061767 3.368973 1.081617 6.158412 3.857736 2.138420 5.019002 3.368532 6.638644 3.637782 4.104827 3.069716 5.847210 5.754407 4.308102 3.354775 5.914940 7.110029 0.000000 8.251095 10.342857 5.604285 5.749647 7.380786 7.627247 7.373830 6.382660 4.241919 4.307590 3.524252 7.581181 7.112084 2.173568 7.911422 7.350617 1.094400 8.801836 8.295750 7.223748 8.960173 7.595999 4.394521 4.119562 4.034411 4.307177 3.786399 8.251719 8.200901 2.519612 2.451102 7.003656 0.000000 7.195186 9.048786 4.419214 4.115633 6.074883 6.567263 6.279877 4.925374 3.042780 2.703862 2.927138 6.152246 5.653443 2.194255 6.626016 5.776377 1.093307 7.538083 6.794017 5.893987 7.594220 6.644323 3.259261 2.639077 2.302732 3.932689 3.221018 6.923199 6.650870 2.519073 3.076016 5.327848 1.760418 0.000000 7.665400 10.378331 4.747349 4.836850 6.005990 6.195727 5.712893 5.508713 3.606125 3.463501 2.827239 6.461163 6.555046 2.179578 7.458389 6.957106 1.095008 8.547294 8.108130 5.710099 8.819857 5.994024 4.188355 2.899296 3.556544 3.772995 2.595303 7.182930 7.098325 3.080165 2.535022 6.554097 1.767478 1.768254 0.000000 2.787418 2.861843 5.066779 5.840045 6.607744 7.046844 8.752962 4.744629 5.753923 6.488109 6.831384 5.268774 3.419791 7.765553 2.152845 3.857727 8.743858 1.081612 3.402902 7.741095 2.153978 8.317619 5.184066 7.452622 6.765649 6.481646 7.527536 4.786210 5.493033 7.310662 8.451936 4.939342 9.526117 8.373177 9.316433 0.000000 5.627286 2.879077 5.663091 4.709367 6.834926 7.910992 8.619637 4.690642 5.703938 5.446874 7.173546 5.544839 3.420682 7.738352 3.864293 2.154087 7.991174 3.403455 1.082392 7.348914 2.154019 8.856814 5.118555 6.446171 5.132303 7.478904 7.806391 5.867796 5.192811 7.289572 8.758557 2.470628 8.683263 7.154835 8.592184 4.298761 0.000000 6.211221 8.934608 4.067608 2.804813 2.131542 3.236230 2.154307 3.402035 4.538479 3.574057 5.306302 2.846969 4.679941 6.404207 5.817928 5.071236 6.224576 7.015503 6.399736 1.077956 7.245197 3.159796 5.392685 3.193887 4.299858 5.944953 4.787927 3.817497 2.725440 7.012968 7.148308 4.554952 7.260355 5.790293 5.822971 7.906502 6.918339 0.000000 6.446549 11.087518 4.816298 5.531946 3.135806 2.101159 2.155281 5.235423 5.592969 5.669957 5.373547 4.477301 6.657671 6.651479 7.163594 7.727666 7.003501 8.539769 9.023127 3.144382 9.363140 1.079434 6.622349 5.097161 6.722023 5.457576 4.479119 4.635464 5.172341 7.513845 6.806061 7.665455 7.983365 7.232506 6.358685 9.065504 9.862482 4.173492 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3446888 0.1474459 0.1265116 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= 2.38D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.21D-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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27046146383 -1817.27046146 1 1.811337187729e+03 -8.559478460051e+03 2.789140026947e+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. PT1152.500S Sun Sep 19 10:06:48 2021 GINC-DEPAZ14 PAULAPLA 19-Sep-2021 0 Wavefunction propiconazole_RS CONF312 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2704615 RMSD=4.666e-09 Dipole=0.756325,-1.0770675,1.6286533 Quadrupole=-9.1498775,4.066376,5.0835016,13.2629716,-0.4324541,0.4280495 PG=C01 [X(C15H17Cl2N3O2)] 0 1.1176438557 -0.093433365 -2.5465589386 0 5.4647093659 -0.9586224334 0.5096165529 0 -1.2014315623 -0.3437730897 -0.5582015944 0 -0.9771044615 0.5773345426 1.4923437248 0 -2.005043211 2.3579352552 -0.5063669054 0 -2.6893137088 2.2285418345 -1.6747801994 0 -4.0704604618 2.9008431772 -0.0196666911 0 -0.4320829812 0.5752498898 0.1760338107 0 -1.6034228399 -1.3847720418 0.3618021793 0 -1.8187791127 -0.5844383099 1.6507940467 0 -2.8069209987 -2.0988392216 -0.2319754307 0 -0.6050275117 1.9906817566 -0.4018491815 0 1.0569026597 0.1847994696 0.2182285473 0 -3.2304295427 -3.3756748944 0.5082456907 0 1.8096556814 -0.1260717872 -0.9227128363 0 1.7183918798 0.1418689621 1.4495198241 0 -3.8650940311 -3.1513109222 1.8842210228 0 3.1551201268 -0.4776441144 -0.8437007632 0 3.0610800306 -0.202724283 1.5606428879 0 -2.8465693283 2.7528204666 0.4668752882 0 3.7637012141 -0.5127916727 0.4040175793 0 -3.918816646 2.5673520661 -1.3319347254 0 -0.7668894514 -2.0839619477 0.4862365829 0 -2.8543280074 -0.250847139 1.7552797306 0 -1.50837065 -1.1254777939 2.5455436088 0 -2.5410156591 -2.3584039938 -1.26164474 0 -3.6433401956 -1.3924934918 -0.2847950321 0 -0.1669677229 2.0648437828 -1.3935494879 0 -0.1008547463 2.6917644008 0.2632726902 0 -2.363881409 -4.041077823 0.604679148 0 -3.9496804116 -3.903031572 -0.1271594988 0 1.1586880257 0.3809079558 2.3436603809 0 -4.2265094793 -4.0967011895 2.3005468483 0 -3.1579782757 -2.7310624407 2.6044284316 0 -4.7194615879 -2.4697196022 1.8169056864 0 3.7114613371 -0.7183041778 -1.7394973501 0 3.5452958503 -0.2306660573 2.5282829188 0 -2.5275389725 2.9146527209 1.4837427887 0 -4.7270832352 2.5801196495 -2.0472804675 Gaussian 16 19-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=n-Octanol) 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_RS/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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_RS CONF312 octanol 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 2141.7826401893 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 -0.0464288294 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.383841 0.000000 3.065020 6.779064 0.000000 4.598982 6.694915 2.259092 0.000000 4.463493 8.235835 2.819168 2.867410 0.000000 4.543621 9.023176 3.174483 3.960912 1.360205 0.000000 6.501331 10.300247 4.364502 4.153760 2.190337 2.258087 0.000000 3.203327 6.102147 1.405561 1.424684 2.473427 3.354695 4.322554 0.000000 4.186923 7.082510 1.446265 2.349524 3.863014 4.287524 4.959666 2.290902 0.000000 5.146012 7.381836 2.306231 1.443343 3.653163 4.441861 4.472996 2.332964 1.532453 0.000000 4.978068 8.382716 2.400891 3.671976 4.536644 4.563085 5.161243 3.599594 1.520155 2.610489 0.000000 3.451219 6.809616 2.414503 2.392480 1.451152 2.453809 3.603288 1.538605 3.601895 3.509670 4.647728 0.000000 2.779416 4.563012 2.445875 2.432003 3.824012 4.668458 5.807180 1.539906 3.092168 3.303561 4.510745 2.531347 0.000000 6.245853 9.024832 3.800865 4.655342 5.950235 6.038680 6.354449 4.852928 2.575323 3.330041 1.535447 6.043078 5.580529 0.000000 1.765452 4.012995 3.040873 3.754106 4.571166 5.133277 6.674839 2.593162 3.857902 4.471977 5.067712 3.253097 1.401794 6.165227 0.000000 4.047828 4.016142 3.576613 2.730781 4.753989 5.791660 6.578849 2.536558 3.814212 3.616575 5.322279 3.499136 1.398388 6.144098 2.389060 0.000000 7.335537 9.682079 4.576330 4.732531 6.287010 6.556811 6.347876 5.347029 3.248627 3.291007 2.589539 6.503402 6.175048 1.531811 7.016675 6.496870 0.000000 2.683031 2.719745 4.367948 4.862650 5.897592 6.493962 8.018867 3.875109 4.991979 5.565392 6.208737 4.519577 2.443162 7.141539 1.392882 2.776121 7.992087 0.000000 4.545107 2.730105 4.762185 4.113404 6.041118 7.031788 7.936522 3.837261 4.959036 4.895596 6.422007 4.701356 2.443149 7.124482 2.781905 1.390649 7.534637 2.421837 0.000000 5.735585 9.102417 3.653239 3.046182 1.345846 2.210494 1.325346 3.264375 4.321588 3.687182 4.901894 2.521913 4.679065 6.140645 5.647956 5.349909 6.156706 6.940734 6.695662 0.000000 3.985396 1.761631 5.060334 4.984784 6.507556 7.312846 8.556080 4.340555 5.437661 5.720461 6.789191 5.099274 2.801412 7.558097 2.393337 2.388503 8.206784 1.388671 1.388381 7.373185 0.000000 5.824176 10.191878 4.056784 4.537663 2.094743 1.320611 1.362446 4.289493 4.883552 4.820852 4.921338 3.489815 5.730388 6.259370 6.343295 6.737772 6.561223 7.716927 8.047315 2.102339 8.457062 0.000000 4.087972 6.332437 2.075557 2.852883 4.716857 5.192629 6.001483 2.698097 1.097332 2.170538 2.162817 4.173442 2.923239 2.781733 3.529456 3.472587 3.562649 4.441976 4.398495 5.264970 4.795997 5.905516 0.000000 5.857231 8.441505 2.844802 2.068572 3.555570 4.235553 3.816093 3.007279 2.189139 1.092960 2.714131 3.838881 4.224931 3.385424 5.379587 4.599726 3.074242 6.551305 5.918805 3.268343 6.759648 4.313499 3.054207 0.000000 5.821561 7.266133 3.215355 2.071483 4.657790 5.518624 5.418106 3.108930 2.201135 1.090713 3.216874 4.383332 3.703221 3.489908 4.902746 3.635854 3.177340 5.801277 4.764597 4.599221 5.723308 5.872144 2.389400 1.789161 0.000000 4.490756 8.317956 2.519535 4.318429 4.806409 4.607900 5.616172 3.888553 2.112491 3.485811 1.094668 4.837545 4.647895 2.154679 4.901686 5.634211 3.504049 6.013144 6.632928 5.404235 6.777180 5.115305 2.505580 3.693480 4.132934 0.000000 5.428637 9.152918 2.671607 3.761284 4.098637 3.994261 4.322669 3.794279 2.139956 2.780015 1.096043 4.548727 4.983289 2.175412 5.634352 5.840401 2.801293 6.882470 7.054817 4.287596 7.490834 4.105212 3.057219 2.467347 3.555307 1.761345 0.000000 2.763660 6.669271 2.751246 3.346249 2.061921 2.543249 4.221813 2.180084 4.128500 4.360643 5.065063 1.086677 2.762291 6.526934 2.988116 3.916051 7.185276 4.219342 4.928429 3.333880 5.032456 3.785853 4.594137 4.743359 5.243469 5.021815 5.026697 0.000000 4.139712 6.660444 3.331753 2.597930 2.080798 3.266610 3.985165 2.144051 4.345753 3.950947 5.524305 1.089997 2.761757 6.831403 3.605109 3.349449 7.137121 4.676742 4.478735 2.753930 5.022328 4.139686 4.827098 4.297286 4.664890 5.812397 5.434220 1.772699 0.000000 6.134755 8.414119 4.046436 4.903145 6.504657 6.679070 7.175827 5.022555 2.773670 3.652376 2.160686 6.363080 5.450610 1.096798 5.922720 5.905570 2.163920 6.727202 6.713943 6.812417 7.073637 7.059720 2.528777 3.991274 3.605493 2.519113 3.072975 6.789818 7.111189 0.000000 6.785596 9.884623 4.517410 5.615397 6.566972 6.448244 6.805796 5.702668 3.476441 4.326074 2.138223 6.782184 6.472676 1.095065 6.933129 7.139621 2.148928 7.919905 8.105042 6.772747 8.442282 6.581664 3.716911 4.252273 4.562690 2.378501 2.534067 7.178314 7.645733 1.751971 0.000000 4.913342 4.868252 3.810004 2.307582 4.694730 5.862485 6.267327 2.695724 3.830750 3.205818 5.339391 3.638666 2.136885 6.061767 3.368973 1.081617 6.158412 3.857736 2.138420 5.019002 3.368532 6.638644 3.637782 4.104827 3.069716 5.847210 5.754407 4.308102 3.354775 5.914940 7.110029 0.000000 8.251095 10.342857 5.604285 5.749647 7.380786 7.627247 7.373830 6.382660 4.241919 4.307590 3.524252 7.581181 7.112084 2.173568 7.911422 7.350617 1.094400 8.801836 8.295750 7.223748 8.960173 7.595999 4.394521 4.119562 4.034411 4.307177 3.786399 8.251719 8.200901 2.519612 2.451102 7.003656 0.000000 7.195186 9.048786 4.419214 4.115633 6.074883 6.567263 6.279877 4.925374 3.042780 2.703862 2.927138 6.152246 5.653443 2.194255 6.626016 5.776377 1.093307 7.538083 6.794017 5.893987 7.594220 6.644323 3.259261 2.639077 2.302732 3.932689 3.221018 6.923199 6.650870 2.519073 3.076016 5.327848 1.760418 0.000000 7.665400 10.378331 4.747349 4.836850 6.005990 6.195727 5.712893 5.508713 3.606125 3.463501 2.827239 6.461163 6.555046 2.179578 7.458389 6.957106 1.095008 8.547294 8.108130 5.710099 8.819857 5.994024 4.188355 2.899296 3.556544 3.772995 2.595303 7.182930 7.098325 3.080165 2.535022 6.554097 1.767478 1.768254 0.000000 2.787418 2.861843 5.066779 5.840045 6.607744 7.046844 8.752962 4.744629 5.753923 6.488109 6.831384 5.268774 3.419791 7.765553 2.152845 3.857727 8.743858 1.081612 3.402902 7.741095 2.153978 8.317619 5.184066 7.452622 6.765649 6.481646 7.527536 4.786210 5.493033 7.310662 8.451936 4.939342 9.526117 8.373177 9.316433 0.000000 5.627286 2.879077 5.663091 4.709367 6.834926 7.910992 8.619637 4.690642 5.703938 5.446874 7.173546 5.544839 3.420682 7.738352 3.864293 2.154087 7.991174 3.403455 1.082392 7.348914 2.154019 8.856814 5.118555 6.446171 5.132303 7.478904 7.806391 5.867796 5.192811 7.289572 8.758557 2.470628 8.683263 7.154835 8.592184 4.298761 0.000000 6.211221 8.934608 4.067608 2.804813 2.131542 3.236230 2.154307 3.402035 4.538479 3.574057 5.306302 2.846969 4.679941 6.404207 5.817928 5.071236 6.224576 7.015503 6.399736 1.077956 7.245197 3.159796 5.392685 3.193887 4.299858 5.944953 4.787927 3.817497 2.725440 7.012968 7.148308 4.554952 7.260355 5.790293 5.822971 7.906502 6.918339 0.000000 6.446549 11.087518 4.816298 5.531946 3.135806 2.101159 2.155281 5.235423 5.592969 5.669957 5.373547 4.477301 6.657671 6.651479 7.163594 7.727666 7.003501 8.539769 9.023127 3.144382 9.363140 1.079434 6.622349 5.097161 6.722023 5.457576 4.479119 4.635464 5.172341 7.513845 6.806061 7.665455 7.983365 7.232506 6.358685 9.065504 9.862482 4.173492 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3446888 0.1474459 0.1265116 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= 2.38D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.21D-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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27046146383 -1817.27046146367 0.000000000159 -1817.27046146 2 1.811337187920e+03 -8.559478463362e+03 2.789140030067e+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 5.0140 247.28 0.0040 0.000 88 90 -0.41321 89 90 0.16438 89 91 0.52464 -1817.08620043 2 Singlet-A 5.4866 225.97 0.1671 0.000 88 90 0.12082 88 91 0.26675 89 90 0.60695 89 91 -0.15332 3 Singlet-A 5.6437 219.69 0.0057 0.000 85 90 0.21679 86 90 0.41744 87 90 0.49494 88 91 0.12863 4 Singlet-A 5.7490 215.66 0.0258 0.000 85 91 0.18167 86 91 0.42092 87 91 0.50553 89 91 -0.10027 5 Singlet-A 5.7896 214.15 0.0028 0.000 89 92 0.55598 89 93 -0.40800 6 Singlet-A 5.8142 213.24 0.0039 0.000 85 90 -0.30116 86 90 0.52318 87 90 -0.31390 88 90 0.14542 7 Singlet-A 5.9361 208.86 0.1496 0.000 85 90 0.43392 86 91 0.34431 87 90 -0.19302 87 91 -0.13316 88 90 0.27840 89 91 0.19907 8 Singlet-A 5.9397 208.74 0.0719 0.000 85 90 -0.27148 85 91 -0.19350 86 91 0.38953 87 90 0.14381 87 91 -0.32705 88 90 -0.10061 88 91 0.27698 9 Singlet-A 6.0214 205.91 0.1292 0.000 85 91 0.44104 86 91 -0.10123 88 90 0.26255 88 91 0.33941 88 92 -0.10261 89 90 -0.14168 89 91 0.22326 10 Singlet-A 6.0563 204.72 0.0244 0.000 85 91 0.10236 87 92 0.12040 88 92 0.51546 88 93 -0.39380 PT42670.800S Sun Sep 19 10:36:55 2021 GINC-DEPAZ14 PAULAPLA 19-Sep-2021 0 Electronic spectrum propiconazole_RS CONF312 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2704615 RMSD=3.137e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 1.1176438557 -0.093433365 -2.5465589386 0 5.4647093659 -0.9586224334 0.5096165529 0 -1.2014315623 -0.3437730897 -0.5582015944 0 -0.9771044615 0.5773345426 1.4923437248 0 -2.005043211 2.3579352552 -0.5063669054 0 -2.6893137088 2.2285418345 -1.6747801994 0 -4.0704604618 2.9008431772 -0.0196666911 0 -0.4320829812 0.5752498898 0.1760338107 0 -1.6034228399 -1.3847720418 0.3618021793 0 -1.8187791127 -0.5844383099 1.6507940467 0 -2.8069209987 -2.0988392216 -0.2319754307 0 -0.6050275117 1.9906817566 -0.4018491815 0 1.0569026597 0.1847994696 0.2182285473 0 -3.2304295427 -3.3756748944 0.5082456907 0 1.8096556814 -0.1260717872 -0.9227128363 0 1.7183918798 0.1418689621 1.4495198241 0 -3.8650940311 -3.1513109222 1.8842210228 0 3.1551201268 -0.4776441144 -0.8437007632 0 3.0610800306 -0.202724283 1.5606428879 0 -2.8465693283 2.7528204666 0.4668752882 0 3.7637012141 -0.5127916727 0.4040175793 0 -3.918816646 2.5673520661 -1.3319347254 0 -0.7668894514 -2.0839619477 0.4862365829 0 -2.8543280074 -0.250847139 1.7552797306 0 -1.50837065 -1.1254777939 2.5455436088 0 -2.5410156591 -2.3584039938 -1.26164474 0 -3.6433401956 -1.3924934918 -0.2847950321 0 -0.1669677229 2.0648437828 -1.3935494879 0 -0.1008547463 2.6917644008 0.2632726902 0 -2.363881409 -4.041077823 0.604679148 0 -3.9496804116 -3.903031572 -0.1271594988 0 1.1586880257 0.3809079558 2.3436603809 0 -4.2265094793 -4.0967011895 2.3005468483 0 -3.1579782757 -2.7310624407 2.6044284316 0 -4.7194615879 -2.4697196022 1.8169056864 0 3.7114613371 -0.7183041778 -1.7394973501 0 3.5452958503 -0.2306660573 2.5282829188 0 -2.5275389725 2.9146527209 1.4837427887 0 -4.7270832352 2.5801196495 -2.0472804675 Gaussian 16 19-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=n-Octanol) 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_RS/octanol/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RS CONF312 octanol 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 2141.7826401893 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 -0.0464288294 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.383841 0.000000 3.065020 6.779064 0.000000 4.598982 6.694915 2.259092 0.000000 4.463493 8.235835 2.819168 2.867410 0.000000 4.543621 9.023176 3.174483 3.960912 1.360205 0.000000 6.501331 10.300247 4.364502 4.153760 2.190337 2.258087 0.000000 3.203327 6.102147 1.405561 1.424684 2.473427 3.354695 4.322554 0.000000 4.186923 7.082510 1.446265 2.349524 3.863014 4.287524 4.959666 2.290902 0.000000 5.146012 7.381836 2.306231 1.443343 3.653163 4.441861 4.472996 2.332964 1.532453 0.000000 4.978068 8.382716 2.400891 3.671976 4.536644 4.563085 5.161243 3.599594 1.520155 2.610489 0.000000 3.451219 6.809616 2.414503 2.392480 1.451152 2.453809 3.603288 1.538605 3.601895 3.509670 4.647728 0.000000 2.779416 4.563012 2.445875 2.432003 3.824012 4.668458 5.807180 1.539906 3.092168 3.303561 4.510745 2.531347 0.000000 6.245853 9.024832 3.800865 4.655342 5.950235 6.038680 6.354449 4.852928 2.575323 3.330041 1.535447 6.043078 5.580529 0.000000 1.765452 4.012995 3.040873 3.754106 4.571166 5.133277 6.674839 2.593162 3.857902 4.471977 5.067712 3.253097 1.401794 6.165227 0.000000 4.047828 4.016142 3.576613 2.730781 4.753989 5.791660 6.578849 2.536558 3.814212 3.616575 5.322279 3.499136 1.398388 6.144098 2.389060 0.000000 7.335537 9.682079 4.576330 4.732531 6.287010 6.556811 6.347876 5.347029 3.248627 3.291007 2.589539 6.503402 6.175048 1.531811 7.016675 6.496870 0.000000 2.683031 2.719745 4.367948 4.862650 5.897592 6.493962 8.018867 3.875109 4.991979 5.565392 6.208737 4.519577 2.443162 7.141539 1.392882 2.776121 7.992087 0.000000 4.545107 2.730105 4.762185 4.113404 6.041118 7.031788 7.936522 3.837261 4.959036 4.895596 6.422007 4.701356 2.443149 7.124482 2.781905 1.390649 7.534637 2.421837 0.000000 5.735585 9.102417 3.653239 3.046182 1.345846 2.210494 1.325346 3.264375 4.321588 3.687182 4.901894 2.521913 4.679065 6.140645 5.647956 5.349909 6.156706 6.940734 6.695662 0.000000 3.985396 1.761631 5.060334 4.984784 6.507556 7.312846 8.556080 4.340555 5.437661 5.720461 6.789191 5.099274 2.801412 7.558097 2.393337 2.388503 8.206784 1.388671 1.388381 7.373185 0.000000 5.824176 10.191878 4.056784 4.537663 2.094743 1.320611 1.362446 4.289493 4.883552 4.820852 4.921338 3.489815 5.730388 6.259370 6.343295 6.737772 6.561223 7.716927 8.047315 2.102339 8.457062 0.000000 4.087972 6.332437 2.075557 2.852883 4.716857 5.192629 6.001483 2.698097 1.097332 2.170538 2.162817 4.173442 2.923239 2.781733 3.529456 3.472587 3.562649 4.441976 4.398495 5.264970 4.795997 5.905516 0.000000 5.857231 8.441505 2.844802 2.068572 3.555570 4.235553 3.816093 3.007279 2.189139 1.092960 2.714131 3.838881 4.224931 3.385424 5.379587 4.599726 3.074242 6.551305 5.918805 3.268343 6.759648 4.313499 3.054207 0.000000 5.821561 7.266133 3.215355 2.071483 4.657790 5.518624 5.418106 3.108930 2.201135 1.090713 3.216874 4.383332 3.703221 3.489908 4.902746 3.635854 3.177340 5.801277 4.764597 4.599221 5.723308 5.872144 2.389400 1.789161 0.000000 4.490756 8.317956 2.519535 4.318429 4.806409 4.607900 5.616172 3.888553 2.112491 3.485811 1.094668 4.837545 4.647895 2.154679 4.901686 5.634211 3.504049 6.013144 6.632928 5.404235 6.777180 5.115305 2.505580 3.693480 4.132934 0.000000 5.428637 9.152918 2.671607 3.761284 4.098637 3.994261 4.322669 3.794279 2.139956 2.780015 1.096043 4.548727 4.983289 2.175412 5.634352 5.840401 2.801293 6.882470 7.054817 4.287596 7.490834 4.105212 3.057219 2.467347 3.555307 1.761345 0.000000 2.763660 6.669271 2.751246 3.346249 2.061921 2.543249 4.221813 2.180084 4.128500 4.360643 5.065063 1.086677 2.762291 6.526934 2.988116 3.916051 7.185276 4.219342 4.928429 3.333880 5.032456 3.785853 4.594137 4.743359 5.243469 5.021815 5.026697 0.000000 4.139712 6.660444 3.331753 2.597930 2.080798 3.266610 3.985165 2.144051 4.345753 3.950947 5.524305 1.089997 2.761757 6.831403 3.605109 3.349449 7.137121 4.676742 4.478735 2.753930 5.022328 4.139686 4.827098 4.297286 4.664890 5.812397 5.434220 1.772699 0.000000 6.134755 8.414119 4.046436 4.903145 6.504657 6.679070 7.175827 5.022555 2.773670 3.652376 2.160686 6.363080 5.450610 1.096798 5.922720 5.905570 2.163920 6.727202 6.713943 6.812417 7.073637 7.059720 2.528777 3.991274 3.605493 2.519113 3.072975 6.789818 7.111189 0.000000 6.785596 9.884623 4.517410 5.615397 6.566972 6.448244 6.805796 5.702668 3.476441 4.326074 2.138223 6.782184 6.472676 1.095065 6.933129 7.139621 2.148928 7.919905 8.105042 6.772747 8.442282 6.581664 3.716911 4.252273 4.562690 2.378501 2.534067 7.178314 7.645733 1.751971 0.000000 4.913342 4.868252 3.810004 2.307582 4.694730 5.862485 6.267327 2.695724 3.830750 3.205818 5.339391 3.638666 2.136885 6.061767 3.368973 1.081617 6.158412 3.857736 2.138420 5.019002 3.368532 6.638644 3.637782 4.104827 3.069716 5.847210 5.754407 4.308102 3.354775 5.914940 7.110029 0.000000 8.251095 10.342857 5.604285 5.749647 7.380786 7.627247 7.373830 6.382660 4.241919 4.307590 3.524252 7.581181 7.112084 2.173568 7.911422 7.350617 1.094400 8.801836 8.295750 7.223748 8.960173 7.595999 4.394521 4.119562 4.034411 4.307177 3.786399 8.251719 8.200901 2.519612 2.451102 7.003656 0.000000 7.195186 9.048786 4.419214 4.115633 6.074883 6.567263 6.279877 4.925374 3.042780 2.703862 2.927138 6.152246 5.653443 2.194255 6.626016 5.776377 1.093307 7.538083 6.794017 5.893987 7.594220 6.644323 3.259261 2.639077 2.302732 3.932689 3.221018 6.923199 6.650870 2.519073 3.076016 5.327848 1.760418 0.000000 7.665400 10.378331 4.747349 4.836850 6.005990 6.195727 5.712893 5.508713 3.606125 3.463501 2.827239 6.461163 6.555046 2.179578 7.458389 6.957106 1.095008 8.547294 8.108130 5.710099 8.819857 5.994024 4.188355 2.899296 3.556544 3.772995 2.595303 7.182930 7.098325 3.080165 2.535022 6.554097 1.767478 1.768254 0.000000 2.787418 2.861843 5.066779 5.840045 6.607744 7.046844 8.752962 4.744629 5.753923 6.488109 6.831384 5.268774 3.419791 7.765553 2.152845 3.857727 8.743858 1.081612 3.402902 7.741095 2.153978 8.317619 5.184066 7.452622 6.765649 6.481646 7.527536 4.786210 5.493033 7.310662 8.451936 4.939342 9.526117 8.373177 9.316433 0.000000 5.627286 2.879077 5.663091 4.709367 6.834926 7.910992 8.619637 4.690642 5.703938 5.446874 7.173546 5.544839 3.420682 7.738352 3.864293 2.154087 7.991174 3.403455 1.082392 7.348914 2.154019 8.856814 5.118555 6.446171 5.132303 7.478904 7.806391 5.867796 5.192811 7.289572 8.758557 2.470628 8.683263 7.154835 8.592184 4.298761 0.000000 6.211221 8.934608 4.067608 2.804813 2.131542 3.236230 2.154307 3.402035 4.538479 3.574057 5.306302 2.846969 4.679941 6.404207 5.817928 5.071236 6.224576 7.015503 6.399736 1.077956 7.245197 3.159796 5.392685 3.193887 4.299858 5.944953 4.787927 3.817497 2.725440 7.012968 7.148308 4.554952 7.260355 5.790293 5.822971 7.906502 6.918339 0.000000 6.446549 11.087518 4.816298 5.531946 3.135806 2.101159 2.155281 5.235423 5.592969 5.669957 5.373547 4.477301 6.657671 6.651479 7.163594 7.727666 7.003501 8.539769 9.023127 3.144382 9.363140 1.079434 6.622349 5.097161 6.722023 5.457576 4.479119 4.635464 5.172341 7.513845 6.806061 7.665455 7.983365 7.232506 6.358685 9.065504 9.862482 4.173492 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3446888 0.1474459 0.1265116 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= 1.05D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 5.03D-07 NBFU= 1024 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1129 1129 1129 1129 1129 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27497919931 -1817.34084413948 -0.065864940165 -1817.34075465982 0.000089479658 -1817.34131187982 -0.000557219998 -1817.34134820924 -0.000036329428 -1817.34135244055 -0.000004231310 -1817.34135292621 -0.000000485657 -1817.34135296083 -0.000000034622 -1817.34135296601 -0.000000005180 -1817.34135296648 -0.000000000466 -1817.34135296653 -0.000000000050 -1817.34135296661 -0.000000000078 -1817.34135297 12 1.811017632583e+03 -8.559602448908e+03 2.789512679447e+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. PT38149.900S Sun Sep 19 11:03:37 2021 GINC-DEPAZ14 PAULAPLA 19-Sep-2021 0 Single Point propiconazole_RS CONF312 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.341353 RMSD=6.344e-09 Dipole=0.7365237,-1.0360211,1.5995022 Quadrupole=-9.2469054,4.1840618,5.0628437,13.0680388,-0.3926809,0.5764544 PG=C01 [X(C15H17Cl2N3O2)] 0 1.1176438557 -0.093433365 -2.5465589386 0 5.4647093659 -0.9586224334 0.5096165529 0 -1.2014315623 -0.3437730897 -0.5582015944 0 -0.9771044615 0.5773345426 1.4923437248 0 -2.005043211 2.3579352552 -0.5063669054 0 -2.6893137088 2.2285418345 -1.6747801994 0 -4.0704604618 2.9008431772 -0.0196666911 0 -0.4320829812 0.5752498898 0.1760338107 0 -1.6034228399 -1.3847720418 0.3618021793 0 -1.8187791127 -0.5844383099 1.6507940467 0 -2.8069209987 -2.0988392216 -0.2319754307 0 -0.6050275117 1.9906817566 -0.4018491815 0 1.0569026597 0.1847994696 0.2182285473 0 -3.2304295427 -3.3756748944 0.5082456907 0 1.8096556814 -0.1260717872 -0.9227128363 0 1.7183918798 0.1418689621 1.4495198241 0 -3.8650940311 -3.1513109222 1.8842210228 0 3.1551201268 -0.4776441144 -0.8437007632 0 3.0610800306 -0.202724283 1.5606428879 0 -2.8465693283 2.7528204666 0.4668752882 0 3.7637012141 -0.5127916727 0.4040175793 0 -3.918816646 2.5673520661 -1.3319347254 0 -0.7668894514 -2.0839619477 0.4862365829 0 -2.8543280074 -0.250847139 1.7552797306 0 -1.50837065 -1.1254777939 2.5455436088 0 -2.5410156591 -2.3584039938 -1.26164474 0 -3.6433401956 -1.3924934918 -0.2847950321 0 -0.1669677229 2.0648437828 -1.3935494879 0 -0.1008547463 2.6917644008 0.2632726902 0 -2.363881409 -4.041077823 0.604679148 0 -3.9496804116 -3.903031572 -0.1271594988 0 1.1586880257 0.3809079558 2.3436603809 0 -4.2265094793 -4.0967011895 2.3005468483 0 -3.1579782757 -2.7310624407 2.6044284316 0 -4.7194615879 -2.4697196022 1.8169056864 0 3.7114613371 -0.7183041778 -1.7394973501 0 3.5452958503 -0.2306660573 2.5282829188 0 -2.5275389725 2.9146527209 1.4837427887 0 -4.7270832352 2.5801196495 -2.0472804675