Gaussian 16 GINC-DEPAZ03 PAULAPLA Optimization propiconazole_RS CONF18 octanol EM64L-G16RevC.01 18-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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7323,-.7275,-2.1797;5.5974,-.8287,-.0135;-1.1092,-.3961,.0753;-.5468,.8709,1.8376;-1.9391,2.1842,-.3473;-2.5278,2.867,.6374;-4.0549,2.119,-.8205;-.2543,.6133,.4912;-1.5432,-1.1252,1.2155;-1.511,-.059,2.3006;-2.9107,-1.7148,.9546;-.5348,1.8789,-.3345;1.2139,.2188,.3466;-2.9381,-2.7349,-.1764;1.7282,-.3741,-.8064;2.1095,.4846,1.3781;-4.3383,-3.2692,-.4328;3.0706,-.7029,-.9231;3.4552,.1717,1.2866;-2.8617,1.7354,-1.2018;3.9236,-.4256,.1303;-3.7925,2.8064,.3093;-.8243,-1.9248,1.4414;-2.4815,.4349,2.4174;-1.2054,-.4557,3.2698;-3.6135,-.9015,.743;-3.2534,-2.1854,1.8819;-.2028,1.7552,-1.3643;.0103,2.7227,.0863;-2.2665,-3.5642,.064;-2.5492,-2.2805,-1.0907;1.7528,.9504,2.2855;-4.7521,-3.7535,.454;-5.0231,-2.4682,-.7182;-4.3423,-4.0043,-1.2389;3.4413,-1.1677,-1.826;4.1217,.3938,2.1084;-2.6189,1.1504,-2.0746;-4.5573,3.2815,.9041; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2651741/Gau-10322.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2651741/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/octanol/CONF18/ #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 CONF18 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 1.7329 1.7277 1.3867 1.4213 1.4016 1.4173 1.335 1.4372 1.3352 1.308 1.3101 1.3483 1.5369 1.5271 1.5215 1.5119 1.0989 1.0953 1.0909 1.5234 1.0955 1.0949 1.089 1.0891 1.3947 1.3917 1.5204 1.0939 1.0926 1.387 1.3846 1.0805 1.0918 1.0918 1.0909 1.3836 1.0811 1.3831 1.0812 1.0784 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 108.7245 109.5868 122.2 109.8372 127.5496 102.5685 102.4697 107.0505 109.0082 112.1029 109.0695 109.8234 109.711 101.901 109.7455 109.7856 114.5515 110.4516 110.0859 103.956 109.9843 109.7695 111.9188 112.6281 108.5093 113.9272 108.9059 107.7374 110.0098 109.5918 106.3729 110.9788 108.2741 109.1429 111.0343 109.8174 107.5022 122.8657 119.9413 117.167 112.1527 109.4742 109.6571 109.6394 109.4427 106.3035 121.997 116.1803 121.8199 122.2271 119.4941 118.2789 111.5882 111.3357 111.3915 107.4634 107.4499 107.3894 119.0184 120.2677 120.7138 118.8146 120.1635 121.0218 110.1587 123.0082 126.8312 119.152 119.8984 120.9491 114.9588 121.7802 123.2598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -22.8771 -140.723 97.6138 29.9139 151.7043 -87.1709 4.9743 122.7801 -116.9581 13.1927 -106.7851 133.8966 -173.9153 -0.7771 83.788 -154.109 -37.373 -88.0627 34.0403 150.7762 0.882 -179.5844 173.5559 -6.9105 0.4464 -179.1661 -0.5575 179.9312 0.0586 179.6646 50.0294 -70.4515 170.7928 -66.5357 172.9833 54.2276 173.1334 52.6525 -66.1032 46.6434 -135.2642 165.5121 -16.3954 -74.6162 103.4762 -25.6393 93.0195 -144.4018 -144.0544 -25.3956 97.1831 90.9635 -150.3777 -27.799 63.518 -59.6889 -174.6739 177.4 54.1931 -60.792 -57.4256 179.3675 64.3824 -178.22 59.8507 -56.4127 -55.6158 -177.5452 66.1914 61.0025 -60.9268 -177.1902 -0.4894 178.8773 -178.6315 0.7352 -178.685 1.3319 -0.4859 179.531 -59.4381 60.6307 -179.5279 62.3968 -177.5344 -57.6929 178.6321 -61.2991 58.5423 178.9277 -0.9916 -0.4738 179.6069 -0.0201 179.9523 179.9632 -0.0643 -179.7911 -0.0648 0.1278 179.8542 -179.9702 0.3055 0.0576 -179.6667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2173.6018418307 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= 2.33D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.26D-07 NBFU= 599 Berny optimization. local minimum Step number 18 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00238 0.00358 0.00439 0.00491 0.00575 0.00618 0.00906 0.01560 0.01772 0.02194 0.02247 0.02262 0.02283 0.02301 0.02304 0.02313 0.02629 0.02665 0.03550 0.03627 0.03639 0.03971 0.04071 0.04441 0.04718 0.04871 0.04924 0.05125 0.05348 0.05561 0.05592 0.05636 0.05796 0.06842 0.08119 0.08351 0.08511 0.08942 0.09485 0.10117 0.11097 0.11656 0.12208 0.12323 0.12903 0.14973 0.15748 0.15839 0.15998 0.16000 0.16001 0.16007 0.16015 0.16052 0.16280 0.18117 0.20769 0.21665 0.21913 0.22259 0.22419 0.23044 0.23920 0.24326 0.24864 0.24985 0.25124 0.27139 0.27671 0.29034 0.29397 0.30165 0.30508 0.31123 0.31975 0.32600 0.33819 0.34193 0.34270 0.34273 0.34411 0.34528 0.34607 0.34665 0.34689 0.34871 0.34998 0.35186 0.35838 0.35854 0.35947 0.36081 0.36186 0.37520 0.38858 0.39605 0.40492 0.41153 0.43335 0.45127 0.45994 0.47979 0.48477 0.49109 0.53077 0.53349 0.54868 0.59224 0.60527 0.68374 -8.54059289e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.33995 3.32920 2.66225 2.73408 2.69292 2.72303 2.57115 2.74199 2.54323 2.49610 2.50364 2.57490 2.91148 2.90757 2.87987 2.86191 2.07416 2.06831 2.06163 2.89438 2.07122 2.07261 2.05619 2.05733 2.64907 2.64246 2.89016 2.07241 2.06934 2.63216 2.62777 2.04358 2.07010 2.06978 2.06791 2.62427 2.04369 2.62358 2.04540 2.03755 2.03993 1.86724 1.90029 2.13120 1.91164 2.23722 1.79311 1.79588 1.85715 1.90907 1.95230 1.89579 1.91912 1.92836 1.76665 1.91328 1.89319 2.02196 1.92464 1.93397 1.81066 1.90495 1.90021 1.94854 1.97529 1.91983 1.97896 1.89442 1.87912 1.92296 1.91666 1.86795 1.95073 1.89188 1.89326 1.92612 1.89827 1.90282 2.15653 2.08268 2.04394 1.96207 1.90527 1.90458 1.91539 1.91490 1.85871 2.13624 2.01915 2.12779 2.13497 2.06728 2.08092 1.94038 1.93870 1.94292 1.87869 1.88039 1.87991 2.07213 2.10218 2.10887 2.06864 2.10502 2.10953 1.92347 2.14207 2.21765 2.07535 2.08903 2.11880 2.00064 2.12716 2.15536 -0.49349 -2.53827 1.60263 0.62883 2.77321 -1.39615 0.13444 2.18804 -1.98301 0.25117 -1.82809 2.35923 -3.07129 -0.00816 1.59500 -2.56162 -0.49778 -1.45247 0.67409 2.73793 0.00910 -3.13059 3.06613 -0.07356 0.00480 -3.12961 -0.00570 3.13389 0.00041 3.13469 0.93120 -1.17554 3.02103 -1.08908 3.08736 1.00075 3.08768 0.98094 -1.10568 0.86752 -2.28387 2.92698 -0.22440 -1.26375 1.86805 -0.52546 1.52366 -2.58210 -2.59299 -0.54387 1.63355 1.47618 -2.75788 -0.58047 1.13061 -1.01231 -3.02865 3.11545 0.97252 -1.04381 -0.95841 -3.10134 1.16552 3.13322 1.00354 -1.02138 -1.02288 3.13062 1.10570 1.03042 -1.09926 -3.12418 0.00670 -3.13580 -3.12530 0.01539 3.13909 0.00415 -0.01167 3.13658 -1.04681 1.04485 3.13974 1.07712 -3.11441 -1.01951 3.11367 -1.07787 1.01703 3.13289 -0.00991 -0.00786 3.13253 0.00050 -3.13739 3.13539 -0.00250 3.13833 -0.00409 -0.00205 3.13872 -3.13475 0.00767 0.00313 -3.13764 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 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0.00002 0.00003 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00003 0.00004 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00003 -0.00003 0.00003 0.00002 0.00002 0.00001 0.00006 0.00005 0.00006 0.00005 0.00005 0.00005 0.00006 0.00006 0.00006 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00006 0.00001 0.00008 -0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00005 -0.00000 0.00000 0.00001 0.00002 0.00004 0.00000 -0.00005 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00004 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00005 0.00002 -0.00003 0.00002 0.00006 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00004 0.00004 0.00004 -0.00000 0.00010 -0.00004 -0.00018 -0.00026 -0.00021 -0.00001 -0.00009 -0.00004 0.00006 -0.00000 -0.00009 -0.00015 0.00001 0.00003 -0.00005 0.00002 0.00002 0.00000 -0.00007 0.00003 -0.00003 -0.00009 0.00001 -0.00005 -0.00001 0.00008 0.00002 -0.00001 -0.00005 -0.00001 -0.00005 -0.00005 -0.00009 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00007 0.00008 0.00006 0.00007 0.00008 0.00007 0.00010 0.00011 0.00010 -0.00008 -0.00007 -0.00004 -0.00003 0.00007 0.00007 0.00004 0.00003 0.00009 0.00008 0.00009 0.00007 0.00006 0.00007 0.00009 0.00009 0.00009 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 3.33989 3.32916 2.66220 2.73408 2.69299 2.72302 2.57112 2.74199 2.54326 2.49613 2.50363 2.57491 2.91146 2.90756 2.87988 2.86189 2.07415 2.06831 2.06163 2.89439 2.07121 2.07261 2.05618 2.05733 2.64907 2.64244 2.89016 2.07241 2.06933 2.63214 2.62776 2.04358 2.07010 2.06978 2.06791 2.62426 2.04370 2.62357 2.04540 2.03755 2.03992 1.86725 1.90027 2.13123 1.91165 2.23717 1.79311 1.79588 1.85716 1.90909 1.95234 1.89579 1.91906 1.92835 1.76664 1.91328 1.89319 2.02195 1.92465 1.93399 1.81066 1.90496 1.90021 1.94853 1.97525 1.91987 1.97895 1.89443 1.87911 1.92296 1.91664 1.86798 1.95072 1.89183 1.89327 1.92608 1.89829 1.90288 2.15651 2.08267 2.04396 1.96206 1.90525 1.90459 1.91539 1.91491 1.85872 2.13625 2.01917 2.12776 2.13496 2.06727 2.08093 1.94037 1.93869 1.94292 1.87870 1.88039 1.87992 2.07215 2.10217 2.10886 2.06863 2.10503 2.10952 1.92346 2.14205 2.21767 2.07534 2.08904 2.11880 2.00064 2.12716 2.15537 -0.49348 -2.53828 1.60259 0.62885 2.77321 -1.39613 0.13442 2.18805 -1.98306 0.25121 -1.82805 2.35922 -3.07119 -0.00820 1.59483 -2.56188 -0.49799 -1.45248 0.67400 2.73789 0.00916 -3.13060 3.06604 -0.07372 0.00481 -3.12958 -0.00575 3.13390 0.00043 3.13469 0.93113 -1.17552 3.02099 -1.08917 3.08737 1.00069 3.08767 0.98102 -1.10566 0.86751 -2.28391 2.92697 -0.22445 -1.26380 1.86796 -0.52549 1.52364 -2.58212 -2.59301 -0.54388 1.63355 1.47614 -2.75792 -0.58049 1.13064 -1.01229 -3.02866 3.11545 0.97252 -1.04385 -0.95839 -3.10132 1.16550 3.13329 1.00362 -1.02132 -1.02281 3.13071 1.10577 1.03052 -1.09915 -3.12408 0.00662 -3.13587 -3.12534 0.01536 3.13916 0.00422 -0.01163 3.13661 -1.04672 1.04493 3.13983 1.07719 -3.11435 -1.01945 3.11376 -1.07778 1.01712 3.13291 -0.00991 -0.00785 3.13252 0.00049 -3.13742 3.13538 -0.00253 3.13834 -0.00407 -0.00202 3.13875 -3.13476 0.00766 0.00313 -3.13763 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.000732 0.000121 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.698165e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.7674 1.7617 1.4088 1.4468 1.425 1.441 1.3606 1.451 1.3458 1.3209 1.3249 1.3626 1.5407 1.5386 1.524 1.5145 1.0976 1.0945 1.091 1.5316 1.096 1.0968 1.0881 1.0887 1.4018 1.3983 1.5294 1.0967 1.095 1.3929 1.3906 1.0814 1.0954 1.0953 1.0943 1.3887 1.0815 1.3883 1.0824 1.0782 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 106.9851 108.8788 122.1089 109.5288 128.183 102.7376 102.8961 106.4069 109.3815 111.8584 108.6208 109.9572 110.4871 101.2215 109.6229 108.472 115.8497 110.2738 110.8082 103.743 109.1458 108.8742 111.6432 113.1756 109.9981 113.3861 108.5423 107.6655 110.1773 109.8164 107.0259 111.7685 108.3969 108.4756 110.3583 108.763 109.0237 123.5599 119.3289 117.109 112.4183 109.1638 109.1247 109.7437 109.7159 106.496 122.3976 115.689 121.9134 122.3248 118.4463 119.2278 111.1758 111.0791 111.3214 107.6411 107.7381 107.7111 118.7243 120.4462 120.8294 118.5241 120.6085 120.8671 110.2068 122.7313 127.0618 118.9086 119.6929 121.3985 114.6282 121.8773 123.4931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0470330930 PCM SMD-Coulomb. 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0158,.6514,-2.3;-5.7779,.0601,.1404;.9753,.5319,-.0038;.6529,-.9693,1.6671;2.1763,-1.9461,-.5909;2.8084,-2.7895,.2695;4.3136,-1.6328,-.9542;.2792,-.6464,.3304;1.1952,1.2569,1.2288;1.4363,.1131,2.2066;2.3448,2.2265,1.0504;.7338,-1.7894,-.5973;-1.2451,-.4557,.2428;2.0556,3.3312,.0296;-1.8933,.1061,-.866;-2.0493,-.8678,1.3099;3.2258,4.3038,-.1245;-3.2761,.2689,-.906;-3.4323,-.7226,1.298;3.0905,-1.263,-1.3043;-4.029,-.1481,.1838;4.0844,-2.567,.0108;.2717,1.7905,1.4879;2.4897,-.1829,2.2298;1.0878,.3315,3.2171;3.2351,1.6606,.753;2.5596,2.6718,2.0294;.4138,-1.5974,-1.6194;.2842,-2.7194,-.2534;1.1566,3.8789,.3369;1.8254,2.8738,-.9384;-1.5721,-1.3085,2.1744;3.4583,4.7968,.8257;4.1297,3.7829,-.4581;3.001,5.0836,-.8585;-3.7508,.713,-1.7703;-4.0278,-1.0479,2.1412;2.8211,-.5267,-2.0444;4.8713,-3.0964,.5264; 0.3558939 0.1465901 0.1286731 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= 613 612 612 613 613 MxSgAt= 39 MxSgA2= 39. 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= 2.42D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.05D-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= 615 613 614 614 615 MxSgAt= 39 MxSgA2= 39. 1 -8.63897931e-01 7.33997634e-01 7.93677350e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006762947 -0.003611619 -0.013897604 0.014934697 -0.003678834 -0.001257363 -0.007245907 -0.005054447 -0.012102202 0.004100237 0.009951908 0.010967873 0.010295953 -0.003542936 -0.006480300 0.003911778 0.010102346 0.015513418 -0.014670980 -0.001254565 -0.004683013 0.010996449 0.006049623 -0.005628926 -0.004347947 -0.008070020 0.008454648 -0.008193992 -0.005312397 0.008200566 -0.002424881 0.000212202 0.001393617 0.006796739 0.003924001 -0.004491569 0.000649491 0.000360600 0.000842997 0.001631619 -0.000926138 -0.001264550 0.003976047 0.001422630 0.004531479 -0.000407471 0.002223238 0.004778481 -0.002873618 -0.001836366 -0.001502761 0.002203183 -0.002395809 -0.003815064 0.001907205 0.001448406 0.004391441 0.004334250 -0.008597956 -0.014271128 -0.007371477 0.001699755 0.000379554 -0.014461849 0.007232902 0.008634547 0.001220380 0.001016840 -0.001134779 0.000060939 0.000942767 -0.001598267 0.001551759 0.000076079 0.000466645 0.000625527 0.001146134 -0.000766452 -0.000086201 -0.000745396 0.001420698 -0.000634371 -0.001669435 0.000210237 0.000001367 -0.000825116 0.002166799 0.001524235 -0.001199708 0.000740445 0.000796055 0.001402620 -0.001119306 -0.002106055 0.000341513 0.000084132 -0.000552659 -0.000944137 0.002354275 -0.001207038 0.002083065 -0.000425947 0.000105759 -0.001672231 -0.001814192 0.000238625 -0.000232744 -0.000493368 0.001118111 -0.000090446 0.000487781 0.000706542 -0.000317400 0.000325166 -0.000339554 0.000341070 0.000401991 0.015513418 0.005221097 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.27301643600 -1817.27301732990 -0.000000893902 -1817.27301732595 0.000000003945 -1817.27301734336 -0.000000017412 -1817.27301734393 -0.000000000566 -1817.27301734421 -0.000000000280 -1817.27301734411 0.000000000095 -1817.27301734418 -0.000000000061 -1817.27301734 8 1.811340732344e+03 -8.569394021716e+03 2.794049465300e+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) PT143245.700S 2021-09-18T06:41:20.000 Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.383603 0.378555 0.207059 0.006732 0.269833 -0.204251 -0.238700 -0.654123 0.561517 -0.549944 -0.648579 -0.801326 -0.089613 -0.030692 -0.323950 -0.303016 -0.679147 0.012167 -0.823723 0.013548 0.568309 -0.053520 0.184603 0.192216 0.194083 0.177078 0.165057 0.233726 0.218730 0.149530 0.152568 0.170584 0.141924 0.144377 0.146451 0.191027 0.180580 0.190675 0.166053 -0.00000 -101.56512 -101.56328 -19.14525 -19.14271 -14.40602 -14.34489 -14.31344 -10.30431 -10.25780 -10.25315 -10.24126 -10.22864 -10.22492 -10.22264 -10.22108 -10.20913 -10.20281 -10.19602 -10.19546 -10.16628 -10.16069 -10.15158 -9.47967 -9.47819 -7.24421 -7.24280 -7.23457 -7.23416 -7.23312 -7.23247 -1.11055 -1.08668 -1.01053 -0.91898 -0.91350 -0.88342 -0.85522 -0.84032 -0.81634 -0.78251 -0.76124 -0.74607 -0.73264 -0.68580 -0.65165 -0.63500 -0.63206 -0.61564 -0.60601 -0.59483 -0.58036 -0.54955 -0.53928 -0.52201 -0.50755 -0.50053 -0.48732 -0.47344 -0.46148 -0.46010 -0.45213 -0.44778 -0.44327 -0.43424 -0.42776 -0.42483 -0.41365 -0.41224 -0.40173 -0.39254 -0.38455 -0.37642 -0.37395 -0.37010 -0.35788 -0.34317 -0.34086 -0.33339 -0.33007 -0.32661 -0.32361 -0.32111 -0.30376 -0.29439 -0.28924 -0.28201 -0.27183 -0.27089 -0.25965 -0.04073 -0.03797 -0.01348 -0.00778 0.00299 0.01029 0.01420 0.01866 0.02226 0.02796 0.03090 0.03383 0.03656 0.04043 0.04108 0.05066 0.05469 0.05605 0.05843 0.05990 0.06301 0.06624 0.07281 0.07621 0.07853 0.08325 0.08574 0.08764 0.09369 0.09856 0.10204 0.10228 0.10517 0.10854 0.10926 0.11434 0.11494 0.11817 0.12084 0.12867 0.13089 0.13478 0.13609 0.13842 0.14510 0.14828 0.15188 0.15732 0.15771 0.16259 0.16364 0.16979 0.17088 0.17445 0.17649 0.17857 0.18082 0.18447 0.18665 0.18965 0.19207 0.19522 0.20023 0.20166 0.20397 0.20592 0.20802 0.21159 0.21355 0.21668 0.21806 0.21880 0.22226 0.22472 0.22942 0.23123 0.23495 0.23731 0.23872 0.24292 0.24533 0.24756 0.25067 0.25323 0.25623 0.25694 0.26264 0.26342 0.26666 0.26953 0.27402 0.27494 0.27939 0.28393 0.28543 0.28733 0.29140 0.29214 0.29757 0.30319 0.30643 0.30995 0.31538 0.31842 0.32278 0.32803 0.33042 0.33372 0.33882 0.34332 0.35666 0.35787 0.36588 0.37284 0.37955 0.38464 0.38911 0.39562 0.40426 0.41043 0.41416 0.41881 0.42424 0.43263 0.43389 0.44077 0.44951 0.45112 0.45942 0.46075 0.46243 0.47155 0.47753 0.48107 0.48372 0.48964 0.49427 0.49754 0.50859 0.51727 0.52977 0.53582 0.53972 0.55496 0.55557 0.56986 0.57592 0.58110 0.58799 0.59216 0.59845 0.59917 0.60315 0.61192 0.61768 0.62197 0.62783 0.63534 0.63980 0.64373 0.65192 0.66011 0.66209 0.66534 0.67377 0.67767 0.68438 0.68677 0.69185 0.69653 0.70119 0.70816 0.71282 0.71892 0.72132 0.72596 0.72760 0.73373 0.75116 0.75509 0.75820 0.76254 0.76444 0.77002 0.77636 0.78151 0.78747 0.79632 0.80610 0.80799 0.82286 0.83050 0.84239 0.84739 0.85472 0.85804 0.86031 0.86193 0.87584 0.87729 0.88509 0.89490 0.89888 0.90315 0.91206 0.91529 0.92318 0.92595 0.93153 0.93568 0.93821 0.95581 0.96107 0.96455 0.97161 0.98185 0.98794 0.99427 1.00173 1.00405 1.01321 1.02508 1.03924 1.05270 1.05648 1.05833 1.06305 1.08520 1.09102 1.09793 1.12180 1.14057 1.14949 1.15796 1.16674 1.17568 1.19022 1.19750 1.20391 1.21014 1.22661 1.24650 1.25215 1.26512 1.27101 1.27558 1.28764 1.30039 1.30923 1.30994 1.32592 1.33209 1.34038 1.34330 1.36679 1.37708 1.38327 1.40410 1.41431 1.42587 1.45004 1.46581 1.47000 1.48127 1.49834 1.50533 1.51721 1.52691 1.53663 1.54744 1.55689 1.56220 1.56528 1.57265 1.57752 1.58703 1.59292 1.60364 1.61280 1.61423 1.62780 1.62861 1.63328 1.64205 1.65854 1.66994 1.67678 1.68846 1.69630 1.70008 1.70919 1.71730 1.72299 1.72511 1.73134 1.74054 1.74762 1.75773 1.76742 1.77152 1.77921 1.78572 1.80265 1.81012 1.81144 1.82231 1.82751 1.84616 1.85728 1.86803 1.87715 1.88511 1.89434 1.90334 1.91980 1.93183 1.94009 1.94648 1.94872 1.96707 1.97301 1.98213 1.99129 2.01366 2.01938 2.02473 2.03802 2.05923 2.07037 2.08129 2.09786 2.11029 2.12187 2.13303 2.14593 2.15627 2.16856 2.18975 2.20693 2.21682 2.22802 2.24555 2.24737 2.25224 2.27728 2.28150 2.29303 2.30557 2.30778 2.31161 2.32255 2.34677 2.35508 2.37428 2.38038 2.38739 2.39640 2.40392 2.40863 2.43381 2.45541 2.45971 2.46814 2.47652 2.51855 2.51997 2.52591 2.53181 2.55162 2.55850 2.56288 2.56860 2.58297 2.60345 2.60798 2.61302 2.61796 2.62853 2.63916 2.65243 2.65953 2.66311 2.68020 2.69304 2.69479 2.69711 2.70797 2.72003 2.73516 2.74026 2.74628 2.76547 2.77487 2.78339 2.78541 2.79371 2.79753 2.81172 2.81715 2.82940 2.84041 2.84803 2.86330 2.87572 2.88308 2.89557 2.90218 2.91254 2.92680 2.93254 2.93870 2.95675 2.96557 2.98400 2.99731 3.03762 3.06373 3.08122 3.09623 3.10273 3.10858 3.12135 3.13331 3.15300 3.17008 3.17966 3.19374 3.20854 3.22125 3.24159 3.24944 3.29707 3.36139 3.37685 3.41622 3.43626 3.49582 3.51745 3.53369 3.55929 3.57898 3.67315 3.67615 3.68455 3.78935 3.80570 3.80891 3.81435 3.82244 3.83509 3.84636 3.84945 3.86606 3.87977 3.94931 3.98454 4.01026 4.07050 4.08970 4.10401 4.12843 4.15443 4.15739 4.21205 4.25744 4.28945 4.31482 4.41190 4.46703 4.64219 4.81251 4.82622 5.10038 5.21125 5.25491 5.43674 5.44356 5.53225 5.57309 5.77873 9.77016 9.84338 23.48117 23.75647 23.84745 23.86877 23.88057 23.89347 23.90457 23.93412 23.94341 23.94794 23.96177 23.98196 24.03273 24.06626 24.15356 25.82629 25.97358 26.10724 26.36020 26.58535 26.76436 35.48558 35.54374 35.68094 49.98272 50.00922 215.76123 215.84943 1-A. Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.384355 0.390399 0.136545 -0.010535 0.243078 -0.196907 -0.253264 -0.479668 0.546258 -0.567716 -0.634365 -0.913219 -0.115806 -0.040804 -0.341216 -0.250883 -0.683160 0.054745 -0.837983 0.022780 0.538324 -0.048011 0.196482 0.197437 0.198892 0.177960 0.167509 0.232988 0.222212 0.151905 0.157028 0.173756 0.142906 0.144203 0.147610 0.194953 0.183935 0.194946 0.172331 -0.00000 -9.27979919e-01 9.96691882e-01 8.25905245e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3587 2.5333 2.0992 4.0482 -167.8159 -147.8001 -136.5922 10.5784 4.8863 4.1189 -17.0799 2.9360 14.1439 10.5784 4.8863 4.1189 -45.1522 24.5802 13.6990 -10.5730 17.4535 45.3730 -8.5367 8.7618 -0.9353 5.2981 -8405.5593 -2889.6003 -1268.8709 10.0150 251.1845 11.1018 18.0203 -0.1828 -6.6304 -1751.5849 -1468.4315 -692.5945 -108.9259 22.1292 39.9671 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1817.2730173 4.718E-9 7.507E-6 -9.3776193,-0.6547826,10.0324018,10.3313138,-3.2250864,-3.3288766 C01 [X(C15H17Cl2N3O2)] 0.7307921 -1.2168507 0.7224114 0.000008403 -0.000000366 0.000010543 -0.000008907 0.000002858 0.000002878 0.000015953 0.000018386 0.000005999 -0.000000972 0.000004158 0.000025531 0.000002184 0.000018064 0.000004458 0.000010170 -0.000007897 -0.000004787 0.000010348 0.000000542 -0.000005057 -0.000013641 -0.000020274 -0.000045226 0.000002122 -0.000011841 0.000005952 -0.000007783 0.000006633 0.000000398 -0.000006160 0.000008873 0.000003850 0.000010036 0.000000546 0.000005611 0.000007705 0.000000277 0.000011235 0.000004809 -0.000003475 -0.000006263 0.000000678 -0.000003049 -0.000006986 -0.000001742 -0.000001879 -0.000002895 -0.000004299 -0.000001254 -0.000003240 -0.000005083 0.000006505 0.000009743 -0.000004227 -0.000001159 -0.000001540 -0.000012818 -0.000007252 0.000002608 -0.000001747 0.000000243 0.000002482 -0.000008826 -0.000002902 -0.000002269 -0.000001829 0.000003550 -0.000002096 0.000002448 -0.000001010 -0.000003804 0.000001039 -0.000003410 -0.000004581 0.000002798 -0.000002112 -0.000002387 0.000001634 -0.000000913 -0.000002622 -0.000006033 -0.000004157 0.000002678 -0.000003120 -0.000000531 0.000002784 -0.000002100 0.000001633 0.000000150 -0.000001256 -0.000000237 0.000001714 -0.000002877 -0.000001258 0.000000462 0.000001457 0.000002063 -0.000003367 0.000003393 -0.000000960 -0.000001615 0.000001927 0.000001447 0.000000515 0.000001442 -0.000000915 0.000001781 -0.000000004 -0.000000162 0.000001379 0.000003610 0.000001979 -0.000001024 0.000001268 -0.000000738 -0.000002995 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7124,-.5975,-2.32;5.5053,-1.098,.08;-1.2202,-.3161,.0117;-.6262,.9509,1.7982;-1.9479,2.3808,-.3425;-2.4136,3.2476,.5971;-4.1069,2.4951,-.6944;-.3197,.6821,.4327;-1.5676,-1.0927,1.182;-1.5939,-.0131,2.2572;-2.8756,-1.8172,.9417;-.5585,1.9648,-.3868;1.1438,.225,.3032;-2.795,-2.8636,-.1739;1.6767,-.3475,-.8601;2.0113,.3896,1.3875;-4.1237,-3.5895,-.3899;3.0062,-.7557,-.9375;3.3442,-.0037,1.3396;-2.9726,1.9402,-1.0955;3.8242,-.5789,.1708;-3.7092,3.2848,.3423;-.7572,-1.8061,1.3791;-2.5752,.467,2.3234;-1.29,-.3779,3.2395;-3.6476,-1.0748,.7086;-3.1671,-2.2989,1.8829;-.2803,1.8068,-1.4268;.0543,2.7639,.027;-2.0111,-3.5906,.0704;-2.4862,-2.3739,-1.1034;1.6239,.8335,2.2943;-4.4413,-4.1122,.5189;-4.9173,-2.8856,-.6626;-4.0464,-4.3308,-1.1912;3.3905,-1.2024,-1.8443;3.9903,.1333,2.1971;-2.8436,1.2339,-1.8999;-4.3852,3.9021,.9143; Gaussian 16 GINC-DEPAZ03 PAULAPLA Optimization propiconazole_RS CONF18 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7124,-.5975,-2.32;5.5053,-1.098,.08;-1.2202,-.3161,.0117;-.6262,.9509,1.7982;-1.9479,2.3808,-.3425;-2.4136,3.2476,.5971;-4.1069,2.4951,-.6944;-.3197,.6821,.4327;-1.5676,-1.0927,1.182;-1.5939,-.0131,2.2572;-2.8756,-1.8172,.9417;-.5585,1.9648,-.3868;1.1438,.225,.3032;-2.795,-2.8636,-.1739;1.6767,-.3475,-.8601;2.0113,.3896,1.3875;-4.1237,-3.5895,-.3899;3.0062,-.7557,-.9375;3.3442,-.0037,1.3396;-2.9726,1.9402,-1.0955;3.8242,-.5789,.1708;-3.7092,3.2848,.3423;-.7572,-1.8061,1.3791;-2.5752,.467,2.3234;-1.29,-.3779,3.2395;-3.6476,-1.0748,.7086;-3.1671,-2.2989,1.8829;-.2803,1.8068,-1.4268;.0543,2.7639,.027;-2.0111,-3.5906,.0704;-2.4862,-2.3739,-1.1034;1.6239,.8335,2.2943;-4.4413,-4.1122,.5189;-4.9173,-2.8856,-.6626;-4.0464,-4.3308,-1.1912;3.3905,-1.2024,-1.8443;3.9903,.1333,2.1971;-2.8436,1.2339,-1.8999;-4.3852,3.9021,.9143; Optimization propiconazole_RS CONF18 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/CONF18/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 1.7674 1.7617 1.4088 1.4468 1.425 1.441 1.3606 1.451 1.3458 1.3209 1.3249 1.3626 1.5407 1.5386 1.524 1.5145 1.0976 1.0945 1.091 1.5316 1.096 1.0968 1.0881 1.0887 1.4018 1.3983 1.5294 1.0967 1.095 1.3929 1.3906 1.0814 1.0954 1.0953 1.0943 1.3887 1.0815 1.3883 1.0824 1.0782 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 106.9851 108.8788 122.1089 109.5288 128.183 102.7376 102.8961 106.4069 109.3815 111.8584 108.6208 109.9572 110.4871 101.2215 109.6229 108.472 115.8497 110.2738 110.8082 103.743 109.1458 108.8742 111.6432 113.1756 109.9981 113.3861 108.5423 107.6655 110.1773 109.8164 107.0259 111.7685 108.3969 108.4756 110.3583 108.763 109.0237 123.5599 119.3289 117.109 112.4183 109.1638 109.1247 109.7437 109.7159 106.496 122.3976 115.689 121.9134 122.3248 118.4463 119.2278 111.1758 111.0791 111.3214 107.6411 107.7381 107.7111 118.7243 120.4462 120.8294 118.5241 120.6085 120.8671 110.2068 122.7313 127.0618 118.9086 119.6929 121.3985 114.6282 121.8773 123.4931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -28.2747 -145.4322 91.8238 36.029 158.8934 -79.9934 7.703 125.3657 -113.6183 14.391 -104.7419 135.1737 -175.972 -0.4675 91.3869 -146.7699 -28.5205 -83.2205 38.6227 156.8721 0.5213 -179.3698 175.6762 -4.2149 0.275 -179.3136 -0.3267 179.5585 0.0235 179.6046 53.3536 -67.3538 173.0921 -62.3998 176.8928 57.3386 176.9109 56.2035 -63.3506 49.7051 -130.856 167.7037 -12.8574 -72.4078 107.0311 -30.1066 87.2995 -147.9437 -148.5676 -31.1615 93.5954 84.5787 -158.0151 -33.2583 64.7793 -58.0013 -173.5287 178.5019 55.7212 -59.8061 -54.9129 -177.6935 66.7791 179.5204 57.4988 -58.5208 -58.6068 179.3716 63.352 59.0388 -62.9828 -179.0024 0.3837 -179.6679 -179.0668 0.8817 179.8566 0.2378 -0.6687 179.7126 -59.9776 59.8654 179.8941 61.7145 -178.4426 -58.4138 178.3999 -61.7571 58.2716 179.5016 -0.5676 -0.4501 179.4807 0.0287 -179.759 179.6446 -0.1431 179.813 -0.2342 -0.1175 179.8353 -179.608 0.4395 0.1791 -179.7733 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00107 0.00226 0.00242 0.00285 0.00355 0.00368 0.00606 0.00744 0.00831 0.01200 0.01704 0.01753 0.02074 0.02317 0.02415 0.02493 0.02724 0.03003 0.03343 0.03592 0.03670 0.03688 0.03740 0.03818 0.03910 0.04208 0.04466 0.04518 0.04549 0.04764 0.04964 0.05145 0.05822 0.06035 0.06962 0.07212 0.07326 0.07393 0.08371 0.08532 0.09167 0.09755 0.10037 0.10669 0.10936 0.11297 0.11696 0.11746 0.11897 0.12052 0.12196 0.12317 0.13574 0.13707 0.14944 0.15425 0.15682 0.15798 0.17550 0.18281 0.18351 0.19265 0.20009 0.20929 0.21130 0.21958 0.21980 0.23166 0.23494 0.23722 0.25030 0.25248 0.25452 0.25960 0.27975 0.28251 0.28428 0.29342 0.30179 0.30618 0.32128 0.32321 0.32574 0.32755 0.32960 0.32978 0.33126 0.33332 0.33606 0.33866 0.34059 0.34419 0.34602 0.35075 0.36022 0.36036 0.36257 0.36511 0.36880 0.37218 0.37600 0.37977 0.40338 0.42789 0.44311 0.45275 0.46405 0.49681 0.50207 0.52187 0.55489 Angle between quadratic step and forces= 66.87 degrees. 1 2 0.00018460 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33995 3.32920 2.66225 2.73408 2.69292 2.72303 2.57115 2.74199 2.54323 2.49610 2.50364 2.57490 2.91148 2.90757 2.87987 2.86191 2.07416 2.06831 2.06163 2.89438 2.07122 2.07261 2.05619 2.05733 2.64907 2.64246 2.89016 2.07241 2.06934 2.63216 2.62777 2.04358 2.07010 2.06978 2.06791 2.62427 2.04369 2.62358 2.04540 2.03755 2.03993 1.86724 1.90029 2.13120 1.91164 2.23722 1.79311 1.79588 1.85715 1.90907 1.95230 1.89579 1.91912 1.92836 1.76665 1.91328 1.89319 2.02196 1.92464 1.93397 1.81066 1.90495 1.90021 1.94854 1.97529 1.91983 1.97896 1.89442 1.87912 1.92296 1.91666 1.86795 1.95073 1.89188 1.89326 1.92612 1.89827 1.90282 2.15653 2.08268 2.04394 1.96207 1.90527 1.90458 1.91539 1.91490 1.85871 2.13624 2.01915 2.12779 2.13497 2.06728 2.08092 1.94038 1.93870 1.94292 1.87869 1.88039 1.87991 2.07213 2.10218 2.10887 2.06864 2.10502 2.10953 1.92347 2.14207 2.21765 2.07535 2.08903 2.11880 2.00064 2.12716 2.15536 -0.49349 -2.53827 1.60263 0.62883 2.77321 -1.39615 0.13444 2.18804 -1.98301 0.25117 -1.82809 2.35923 -3.07129 -0.00816 1.59500 -2.56162 -0.49778 -1.45247 0.67409 2.73793 0.00910 -3.13059 3.06613 -0.07356 0.00480 -3.12961 -0.00570 3.13389 0.00041 3.13469 0.93120 -1.17554 3.02103 -1.08908 3.08736 1.00075 3.08768 0.98094 -1.10568 0.86752 -2.28387 2.92698 -0.22440 -1.26375 1.86805 -0.52546 1.52366 -2.58210 -2.59299 -0.54387 1.63355 1.47618 -2.75788 -0.58047 1.13061 -1.01231 -3.02865 3.11545 0.97252 -1.04381 -0.95841 -3.10134 1.16552 3.13322 1.00354 -1.02138 -1.02288 3.13062 1.10570 1.03042 -1.09926 -3.12418 0.00670 -3.13580 -3.12530 0.01539 3.13909 0.00415 -0.01167 3.13658 -1.04681 1.04485 3.13974 1.07712 -3.11441 -1.01951 3.11367 -1.07787 1.01703 3.13289 -0.00991 -0.00786 3.13253 0.00050 -3.13739 3.13539 -0.00250 3.13833 -0.00409 -0.00205 3.13872 -3.13475 0.00767 0.00313 -3.13764 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00004 -0.00012 0.00003 0.00014 -0.00002 -0.00004 0.00000 0.00002 0.00002 -0.00002 -0.00000 -0.00002 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00005 -0.00000 0.00001 0.00000 0.00004 0.00006 -0.00002 -0.00007 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00006 0.00004 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00006 0.00001 -0.00004 0.00002 0.00007 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00008 0.00005 0.00005 -0.00001 0.00017 -0.00005 -0.00019 -0.00029 -0.00023 0.00006 -0.00003 0.00003 0.00007 -0.00002 -0.00016 -0.00025 0.00001 0.00004 -0.00005 0.00004 0.00002 -0.00000 -0.00012 -0.00002 -0.00009 -0.00013 -0.00003 -0.00010 -0.00002 0.00008 0.00000 0.00001 -0.00005 0.00000 -0.00005 -0.00008 -0.00013 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00003 -0.00005 -0.00003 -0.00003 0.00007 0.00008 0.00004 0.00003 0.00003 0.00000 0.00008 0.00008 0.00005 0.00008 0.00009 0.00007 0.00007 0.00008 0.00006 0.00010 0.00011 0.00009 -0.00011 -0.00010 -0.00005 -0.00004 0.00009 0.00009 0.00004 0.00004 0.00014 0.00014 0.00015 0.00012 0.00012 0.00013 0.00015 0.00015 0.00016 0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00002 0.00002 0.00004 0.00004 -0.00003 -0.00003 -0.00001 -0.00001 -0.00006 -0.00004 -0.00012 0.00003 0.00014 -0.00002 -0.00004 0.00000 0.00002 0.00002 -0.00002 -0.00000 -0.00002 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00005 -0.00000 0.00001 0.00000 0.00004 0.00006 -0.00002 -0.00007 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00006 0.00004 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00006 0.00001 -0.00004 0.00002 0.00007 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00008 0.00005 0.00005 -0.00001 0.00017 -0.00005 -0.00019 -0.00029 -0.00023 0.00006 -0.00003 0.00003 0.00007 -0.00002 -0.00016 -0.00025 0.00001 0.00004 -0.00005 0.00004 0.00002 -0.00000 -0.00012 -0.00002 -0.00009 -0.00013 -0.00003 -0.00010 -0.00002 0.00008 0.00000 0.00001 -0.00005 0.00000 -0.00005 -0.00008 -0.00013 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00003 -0.00005 -0.00003 -0.00003 0.00007 0.00008 0.00004 0.00003 0.00003 0.00000 0.00008 0.00008 0.00005 0.00008 0.00009 0.00007 0.00007 0.00008 0.00006 0.00010 0.00011 0.00009 -0.00011 -0.00010 -0.00005 -0.00004 0.00009 0.00009 0.00004 0.00004 0.00014 0.00014 0.00015 0.00012 0.00012 0.00013 0.00015 0.00015 0.00016 0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00002 0.00002 0.00004 0.00004 -0.00003 -0.00003 -0.00001 -0.00001 3.33989 3.32916 2.66213 2.73411 2.69305 2.72300 2.57111 2.74199 2.54325 2.49612 2.50362 2.57489 2.91146 2.90756 2.87987 2.86189 2.07414 2.06830 2.06163 2.89439 2.07120 2.07260 2.05618 2.05732 2.64907 2.64244 2.89016 2.07240 2.06933 2.63213 2.62776 2.04358 2.07009 2.06977 2.06790 2.62425 2.04369 2.62356 2.04540 2.03755 2.03992 1.86727 1.90025 2.13123 1.91165 2.23716 1.79311 1.79588 1.85715 1.90911 1.95236 1.89577 1.91905 1.92836 1.76663 1.91327 1.89317 2.02194 1.92466 1.93401 1.81067 1.90497 1.90021 1.94853 1.97522 1.91987 1.97895 1.89442 1.87911 1.92296 1.91664 1.86798 1.95072 1.89183 1.89327 1.92608 1.89829 1.90289 2.15650 2.08269 2.04396 1.96206 1.90525 1.90458 1.91539 1.91490 1.85873 2.13625 2.01916 2.12777 2.13496 2.06727 2.08094 1.94037 1.93869 1.94292 1.87870 1.88039 1.87993 2.07214 2.10218 2.10887 2.06863 2.10503 2.10952 1.92346 2.14204 2.21767 2.07534 2.08904 2.11881 2.00063 2.12716 2.15537 -0.49347 -2.53824 1.60260 0.62884 2.77319 -1.39614 0.13440 2.18803 -1.98309 0.25122 -1.82804 2.35922 -3.07112 -0.00821 1.59481 -2.56190 -0.49800 -1.45241 0.67406 2.73796 0.00917 -3.13062 3.06597 -0.07381 0.00481 -3.12957 -0.00575 3.13393 0.00043 3.13469 0.93108 -1.17556 3.02094 -1.08921 3.08733 1.00065 3.08765 0.98101 -1.10567 0.86752 -2.28392 2.92698 -0.22446 -1.26383 1.86791 -0.52549 1.52365 -2.58211 -2.59299 -0.54384 1.63358 1.47613 -2.75792 -0.58050 1.13068 -1.01224 -3.02860 3.11547 0.97255 -1.04381 -0.95833 -3.10125 1.16557 3.13330 1.00363 -1.02131 -1.02281 3.13070 1.10576 1.03052 -1.09915 -3.12409 0.00659 -3.13589 -3.12535 0.01535 3.13918 0.00424 -0.01163 3.13661 -1.04666 1.04498 3.13989 1.07724 -3.11429 -1.01939 3.11382 -1.07772 1.01719 3.13292 -0.00990 -0.00784 3.13253 0.00050 -3.13741 3.13539 -0.00252 3.13835 -0.00407 -0.00201 3.13876 -3.13478 0.00765 0.00312 -3.13764 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001130 0.000185 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.481243e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.7674 1.7617 1.4088 1.4468 1.425 1.441 1.3606 1.451 1.3458 1.3209 1.3249 1.3626 1.5407 1.5386 1.524 1.5145 1.0976 1.0945 1.091 1.5316 1.096 1.0968 1.0881 1.0887 1.4018 1.3983 1.5294 1.0967 1.095 1.3929 1.3906 1.0814 1.0954 1.0953 1.0943 1.3887 1.0815 1.3883 1.0824 1.0782 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 106.9851 108.8788 122.1089 109.5288 128.183 102.7376 102.8961 106.4069 109.3815 111.8584 108.6208 109.9572 110.4871 101.2215 109.6229 108.472 115.8497 110.2738 110.8082 103.743 109.1458 108.8742 111.6432 113.1756 109.9981 113.3861 108.5423 107.6655 110.1773 109.8164 107.0259 111.7685 108.3969 108.4756 110.3583 108.763 109.0237 123.5599 119.3289 117.109 112.4183 109.1638 109.1247 109.7437 109.7159 106.496 122.3976 115.689 121.9134 122.3248 118.4463 119.2278 111.1758 111.0791 111.3214 107.6411 107.7381 107.7111 118.7243 120.4462 120.8294 118.5241 120.6085 120.8671 110.2068 122.7313 127.0618 118.9086 119.6929 121.3985 114.6282 121.8773 123.4931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -28.2747 -145.4322 91.8238 36.029 158.8934 -79.9934 7.703 125.3657 -113.6183 14.391 -104.7419 135.1737 -175.972 -0.4675 91.3869 -146.7699 -28.5205 -83.2205 38.6227 156.8721 0.5213 -179.3698 175.6762 -4.2149 0.275 -179.3136 -0.3267 179.5585 0.0235 179.6046 53.3536 -67.3538 173.0921 -62.3998 176.8928 57.3386 176.9109 56.2035 -63.3506 49.7051 -130.856 167.7037 -12.8574 -72.4078 107.0311 -30.1066 87.2995 -147.9437 -148.5676 -31.1615 93.5954 84.5787 -158.0151 -33.2583 64.7793 -58.0013 -173.5287 178.5019 55.7212 -59.8061 -54.9129 -177.6935 66.7791 179.5204 57.4988 -58.5208 -58.6068 179.3716 63.352 59.0388 -62.9828 -179.0024 0.3837 -179.6679 -179.0668 0.8817 179.8566 0.2378 -0.6687 179.7126 -59.9776 59.8654 179.8941 61.7145 -178.4426 -58.4138 178.3999 -61.7571 58.2716 179.5016 -0.5676 -0.4501 179.4807 0.0287 -179.759 179.6446 -0.1431 179.813 -0.2342 -0.1175 179.8353 -179.608 0.4395 0.1791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2146.7823855635 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 -0.0460827241 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.383518 0.000000 3.041575 6.771111 0.000000 4.598810 6.689182 2.269263 0.000000 4.456178 8.235828 2.815664 2.893711 0.000000 5.750348 9.047664 3.803560 3.148377 1.360594 0.000000 5.952464 10.290901 4.090739 4.551076 2.190494 2.258628 0.000000 3.206270 6.101050 1.408804 1.425030 2.477347 3.315636 4.347428 0.000000 4.208053 7.158229 1.446810 2.332858 3.812254 4.460500 4.779176 2.295395 0.000000 5.158674 7.504341 2.296490 1.440965 3.551676 3.749714 4.617179 2.331508 1.523962 0.000000 5.000014 8.455724 2.420439 3.668244 4.486947 5.097527 4.773724 3.610933 1.514457 2.574616 0.000000 3.452205 6.809333 2.408125 2.409671 1.450997 2.460757 3.600970 1.540690 3.581532 3.460472 4.630047 0.000000 2.782784 4.563187 2.442571 2.427921 3.823908 4.677355 5.806687 1.538621 3.140105 3.371905 4.553451 2.529910 0.000000 4.694925 8.489738 3.000657 4.810716 5.314980 6.171446 5.541404 4.366613 2.545763 3.934293 1.531638 5.325421 5.027983 0.000000 1.767425 4.013060 3.025443 3.749137 4.566078 5.637338 6.446536 2.591747 3.905277 4.530633 5.111776 3.250675 1.401827 5.176607 0.000000 4.050561 4.016248 3.582338 2.727665 4.757336 5.326618 6.796987 2.535820 3.879156 3.730373 5.380569 3.497543 1.398329 6.010065 2.388917 0.000000 6.005390 9.957163 4.393915 6.134758 6.354541 7.116504 6.092193 5.778768 3.903631 5.118426 2.543953 6.600030 6.540397 1.529407 6.661526 7.525273 0.000000 2.682950 2.719849 4.353939 4.857027 5.893562 6.910573 7.824480 3.873769 5.052278 5.649631 6.265293 4.517867 2.443284 6.219300 1.392880 2.776115 7.691904 0.000000 4.546679 2.730263 4.763898 4.109228 6.043266 6.653953 8.117863 3.836236 5.033554 5.022599 6.491022 4.699608 2.443037 6.939661 2.781662 1.390554 8.462756 2.421752 0.000000 4.638810 9.082200 3.063908 3.854514 1.345819 2.210579 1.324870 3.310008 4.044604 4.117864 4.275170 2.516136 4.673611 4.894559 5.187038 5.780006 5.692072 6.560417 7.043477 0.000000 3.985945 1.761737 5.053734 4.979438 6.506863 7.330355 8.549813 4.339373 5.509823 5.833422 6.856766 5.097908 2.801495 7.010828 2.393289 2.388496 8.517429 1.388701 1.388337 7.358359 0.000000 6.458355 10.207009 4.389843 4.131722 2.094862 1.320880 1.362578 4.274436 4.945058 4.360916 5.204286 3.492981 5.737146 6.237381 6.606624 6.496009 6.925597 7.941011 7.845950 2.101832 8.468103 0.000000 4.159784 6.434856 2.074676 2.791814 4.680987 5.375500 5.832691 2.697896 1.097598 2.164805 2.163170 4.168639 2.982742 2.771734 3.614607 3.533500 4.200354 4.542333 4.480128 5.006630 4.894389 5.975531 0.000000 5.788233 8.530936 2.791678 2.075774 3.341178 3.276972 3.945455 2.951094 2.179631 1.094504 2.686469 3.695432 4.239241 4.168668 5.373811 4.681693 5.120058 6.578839 6.019070 3.743955 6.832319 3.626427 3.060121 0.000000 5.913182 7.528341 3.229098 2.069706 4.568753 4.624862 5.627120 3.153275 2.195747 1.090970 3.141012 4.378695 3.861134 4.482737 5.060512 3.862264 5.613985 6.003872 5.022419 5.195811 5.967560 5.259437 2.405171 1.790216 0.000000 5.330067 9.174430 2.636937 3.797309 3.991873 4.496551 3.863127 3.773360 2.133214 2.782715 1.096041 4.470091 4.981065 2.169171 5.598033 5.884560 2.785096 6.861789 7.101437 3.577775 7.507490 4.375460 3.055936 2.476885 3.528389 0.000000 5.967389 8.938828 3.350106 4.126100 5.323367 5.743281 5.523410 4.370095 2.122406 2.800057 1.096778 5.489572 5.239206 2.165135 5.898692 5.855681 2.783220 6.960283 6.925312 5.184421 7.400532 5.817674 2.510849 2.862617 3.009036 1.763006 0.000000 2.750250 6.646851 2.731182 3.354474 2.070234 3.274622 3.956352 2.173493 4.107273 4.313872 5.047627 1.088088 2.742770 5.450266 2.965156 3.896132 6.705687 4.196062 4.905921 2.715906 5.009029 4.131740 4.599294 4.596325 5.250358 4.919568 6.012014 0.000000 4.152161 6.680546 3.333287 2.624301 2.071678 2.578677 4.231768 2.153607 4.340225 3.924526 5.514283 1.088692 2.776525 6.310844 3.619412 3.364223 7.615399 4.693763 4.495125 3.331747 5.040516 3.812387 4.834427 4.178988 4.690182 5.376259 6.281205 1.772412 0.000000 4.699983 7.918881 3.369140 5.052550 5.985922 6.870265 6.481698 4.609594 2.769800 4.213669 2.156710 5.760288 4.956407 1.096672 4.998301 5.809963 2.162169 5.850250 6.569283 5.733485 6.567393 7.087197 2.543443 4.675292 4.569947 3.068269 2.507970 5.862471 6.681813 0.000000 3.855686 8.178703 2.660977 4.788863 4.845175 5.873575 5.147927 4.048823 2.776398 4.202862 2.155003 4.801428 4.680738 1.095047 4.636257 5.836808 2.160603 5.728187 6.751247 4.341432 6.683261 5.967172 3.078074 4.452221 4.927054 2.513945 3.063900 4.737988 5.841964 1.756078 0.000000 4.916384 4.868116 3.823736 2.307189 4.701512 5.001024 6.673471 2.695544 3.890195 3.327514 5.394645 3.637417 2.136678 6.267966 3.368687 1.081416 7.733255 3.857529 2.138138 5.817508 3.368289 6.185545 3.670868 4.215252 3.294194 5.826257 5.738948 4.291829 3.366109 6.142626 6.222951 0.000000 6.853687 10.402547 5.004307 6.467365 7.008399 7.634442 6.726054 6.323077 4.220825 5.285157 2.810180 7.268162 7.074685 2.179335 7.314692 7.915587 1.095450 8.297751 8.841244 6.433822 8.995784 7.435244 4.430663 5.263805 5.592662 3.145067 2.602348 7.492252 8.229987 2.525732 3.078337 8.024951 0.000000 6.298889 10.600816 4.552546 6.260018 6.054318 6.743289 5.441471 5.921747 4.223442 5.274689 2.807769 6.527001 6.880803 2.177997 7.068391 7.933157 1.095281 8.209403 8.975900 5.220852 9.079057 6.367381 4.758191 5.063759 5.888336 2.602154 3.144354 6.641113 7.557048 3.079035 2.523245 8.084751 1.768296 0.000000 6.152871 10.163742 5.054902 6.966365 7.082998 7.955888 6.844169 6.454081 4.718214 6.045599 3.498245 7.242007 7.065859 2.180278 6.980696 8.101037 1.094291 7.911074 8.930263 6.362929 8.824849 7.775758 4.878422 6.126615 6.546293 3.790669 3.788338 7.204770 8.284546 2.506401 2.504284 8.424459 1.768591 1.768150 0.000000 2.786460 2.861149 5.048631 5.834225 6.602434 7.710423 8.438224 4.743551 5.809741 6.563601 6.885020 5.267774 3.420066 6.618845 2.153215 3.857584 8.017209 1.081474 3.402433 7.136202 2.153467 8.678767 5.287492 7.466378 6.959236 7.487824 7.622066 4.764879 5.510284 6.208545 6.037866 4.938998 8.682643 8.558550 8.094471 0.000000 5.628837 2.879813 5.668135 4.705342 6.838327 7.298611 8.916480 4.689390 5.781400 5.586446 7.247230 5.542784 3.420286 7.787398 3.864035 2.153578 9.294590 3.403587 1.082380 7.911294 2.154286 8.523763 5.193234 6.575272 5.406420 7.874845 7.565939 5.845645 5.207859 7.376140 7.689265 2.469738 9.588223 9.830475 9.797867 4.298506 0.000000 4.021835 8.891572 2.948212 4.321134 2.131437 3.236482 2.153999 3.480727 4.066787 4.516464 4.169484 2.836406 4.665840 4.446410 4.900498 5.923585 5.213795 6.253354 7.093263 1.078227 7.213347 3.159572 4.934201 4.300788 5.605760 3.575037 5.186024 2.668751 3.801459 5.277357 3.711925 6.140833 6.081430 4.775114 5.737135 6.693397 8.043551 0.000000 7.529459 11.113850 5.350247 4.860097 3.136028 2.101433 2.155291 5.208522 5.740929 4.992362 5.915259 4.482174 6.668126 7.034760 7.612809 7.312756 7.608792 8.930674 8.670619 3.143854 9.382207 1.079485 6.779585 4.130593 5.771082 5.035550 6.393347 5.169256 4.668162 7.905011 6.860500 6.886942 8.024268 6.988796 8.504622 9.701898 9.273546 4.173226 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0158,.6514,-2.3;-5.7779,.0601,.1404;.9753,.5319,-.0038;.6529,-.9693,1.6671;2.1763,-1.9461,-.5909;2.8084,-2.7895,.2695;4.3136,-1.6328,-.9542;.2792,-.6464,.3304;1.1952,1.2569,1.2288;1.4363,.1131,2.2066;2.3448,2.2265,1.0504;.7338,-1.7894,-.5973;-1.2451,-.4557,.2428;2.0556,3.3312,.0296;-1.8933,.1061,-.866;-2.0493,-.8678,1.3099;3.2258,4.3038,-.1245;-3.2761,.2689,-.906;-3.4323,-.7226,1.298;3.0905,-1.263,-1.3043;-4.029,-.1481,.1838;4.0844,-2.567,.0108;.2717,1.7905,1.4879;2.4897,-.1829,2.2298;1.0878,.3315,3.2171;3.2351,1.6606,.753;2.5596,2.6718,2.0294;.4138,-1.5974,-1.6194;.2842,-2.7194,-.2534;1.1566,3.8789,.3369;1.8254,2.8738,-.9384;-1.5721,-1.3085,2.1744;3.4583,4.7968,.8257;4.1297,3.7829,-.4581;3.001,5.0836,-.8585;-3.7508,.713,-1.7703;-4.0278,-1.0479,2.1412;2.8211,-.5267,-2.0444;4.8713,-3.0964,.5264; 0.3558939 0.1465901 0.1286731 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= 2.42D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.05D-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= 615 613 614 614 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27301734433 -1817.27301734 1 1.811340732878e+03 -8.569394024430e+03 2.794049467480e+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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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= 800000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.58D+02 5.53D+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= 4.59D+01 9.12D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.46D-01 5.58D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.89D-03 3.21D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.26D-06 2.79D-04. 105 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.41D-08 1.25D-05. 47 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.12D-11 3.64D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.36D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 740 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.363 -4.539 243.164 -7.696 -35.919 281.610 391.028 -4.413 268.865 -11.612 -48.668 329.808 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT94877S 2021-09-18T07:47:19.000 -101.56512 -101.56328 -19.14525 -19.14271 -14.40602 -14.34489 -14.31344 -10.30431 -10.25780 -10.25315 -10.24126 -10.22864 -10.22492 -10.22264 -10.22108 -10.20913 -10.20281 -10.19602 -10.19546 -10.16628 -10.16069 -10.15158 -9.47967 -9.47819 -7.24421 -7.24280 -7.23457 -7.23416 -7.23312 -7.23247 -1.11055 -1.08668 -1.01053 -0.91898 -0.91350 -0.88342 -0.85522 -0.84032 -0.81634 -0.78251 -0.76124 -0.74607 -0.73264 -0.68580 -0.65165 -0.63500 -0.63206 -0.61564 -0.60601 -0.59483 -0.58036 -0.54955 -0.53928 -0.52201 -0.50755 -0.50053 -0.48732 -0.47344 -0.46148 -0.46010 -0.45213 -0.44778 -0.44327 -0.43424 -0.42776 -0.42483 -0.41365 -0.41224 -0.40173 -0.39254 -0.38455 -0.37642 -0.37395 -0.37010 -0.35788 -0.34317 -0.34086 -0.33339 -0.33007 -0.32661 -0.32361 -0.32111 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2.52591 2.53181 2.55162 2.55850 2.56288 2.56860 2.58297 2.60345 2.60798 2.61302 2.61796 2.62853 2.63916 2.65243 2.65953 2.66311 2.68020 2.69304 2.69479 2.69711 2.70797 2.72003 2.73516 2.74026 2.74628 2.76547 2.77487 2.78339 2.78541 2.79371 2.79753 2.81172 2.81715 2.82940 2.84041 2.84803 2.86330 2.87572 2.88308 2.89557 2.90218 2.91254 2.92680 2.93254 2.93870 2.95675 2.96557 2.98400 2.99731 3.03762 3.06373 3.08122 3.09623 3.10273 3.10858 3.12135 3.13331 3.15300 3.17008 3.17966 3.19374 3.20854 3.22125 3.24159 3.24944 3.29707 3.36139 3.37685 3.41622 3.43626 3.49582 3.51745 3.53369 3.55929 3.57898 3.67315 3.67615 3.68455 3.78935 3.80570 3.80891 3.81435 3.82244 3.83509 3.84636 3.84945 3.86606 3.87977 3.94931 3.98454 4.01026 4.07050 4.08970 4.10401 4.12843 4.15443 4.15739 4.21205 4.25744 4.28945 4.31482 4.41190 4.46703 4.64219 4.81251 4.82622 5.10038 5.21125 5.25491 5.43674 5.44356 5.53225 5.57309 5.77873 9.77016 9.84338 23.48117 23.75647 23.84745 23.86877 23.88057 23.89347 23.90457 23.93412 23.94341 23.94794 23.96177 23.98196 24.03273 24.06626 24.15356 25.82629 25.97358 26.10724 26.36020 26.58535 26.76436 35.48558 35.54374 35.68094 49.98272 50.00922 215.76123 215.84943 1-A. Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.384355 0.390399 0.136545 -0.010535 0.243078 -0.196907 -0.253264 -0.479667 0.546258 -0.567716 -0.634365 -0.913219 -0.115806 -0.040804 -0.341215 -0.250883 -0.683160 0.054745 -0.837983 0.022780 0.538323 -0.048012 0.196482 0.197437 0.198892 0.177960 0.167509 0.232988 0.222212 0.151905 0.157028 0.173756 0.142906 0.144203 0.147610 0.194953 0.183935 0.194946 0.172331 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O N N N C C C C C C C C C C C C C C C 0.384355 0.390399 0.136545 -0.010535 0.243078 -0.196907 -0.253264 -0.479667 0.742740 -0.171387 -0.288896 -0.458019 -0.115806 0.268128 -0.341215 -0.077127 -0.248441 0.249698 -0.654048 0.217726 0.538323 0.124319 -0.00000 -9.27979809e-01 9.96691945e-01 8.25904942e-01 3.67362609e+02 -4.53859310e+00 2.43164366e+02 -7.69581066e+00 -3.59192967e+01 2.81610407e+02 -3.5933 -0.0024 -0.0016 0.0014 3.8382 6.8047 22.9913 25.2266 39.7418 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 22.8246 25.2155 39.5403 46.4689 48.9956 59.7349 83.4323 92.7340 104.6684 147.2864 166.0190 172.2733 183.0460 198.9131 239.7730 255.7007 282.9071 292.0469 302.8853 331.2666 371.1029 382.3287 401.0122 407.3090 461.9001 476.7933 513.3295 540.8854 575.6113 633.6054 662.2045 672.6394 680.7528 691.6559 717.4067 746.4655 757.3879 792.5321 816.8991 839.8906 853.9404 873.7830 887.0744 896.5195 902.5042 905.4647 922.6475 945.4150 978.8193 986.8230 1010.9660 1022.5934 1024.9143 1037.9805 1058.6235 1070.8868 1073.7124 1102.2515 1117.5737 1142.0803 1143.5316 1160.8003 1167.0623 1191.3750 1209.8829 1219.6549 1229.8518 1234.4093 1272.6107 1287.5775 1288.8530 1297.1270 1307.5818 1331.3915 1337.7492 1354.8368 1374.3904 1390.1430 1391.1230 1398.5592 1406.7029 1408.9419 1431.9076 1461.7202 1464.8809 1476.8105 1481.5493 1485.5796 1492.1490 1498.3511 1510.7956 1533.7622 1590.9693 1618.7090 3007.5458 3010.1191 3012.9826 3017.3150 3036.7723 3041.1980 3059.7433 3075.9628 3077.6798 3106.4845 3107.5895 3164.4334 3201.5289 3213.7209 3216.7652 3247.9694 3267.6380 5.2606 7.3516 6.8602 3.6761 3.9254 4.6211 2.1134 4.6131 3.4234 6.1895 6.7742 7.3953 2.3854 15.7233 6.5946 1.1536 7.5233 5.8817 4.9040 6.0090 4.1562 3.0609 9.0134 2.5916 3.5865 3.4128 6.3361 4.0021 4.2441 3.9625 3.5498 5.6351 4.2158 3.7491 5.6383 4.5650 1.1582 6.5695 4.8184 1.5145 1.9867 1.4950 1.4496 1.7460 1.4123 2.0211 2.8959 7.1547 3.9791 1.5160 1.8535 4.4266 6.5119 2.4699 2.8207 3.0489 3.6457 2.3044 2.8234 2.0784 2.2592 2.3392 1.5205 2.7620 2.3679 2.2807 1.4110 1.8014 1.3059 2.2176 1.6563 1.2591 6.3233 1.1053 2.4272 1.5033 1.2066 1.9991 1.4050 1.6756 2.5573 1.2770 1.6975 1.3507 1.0845 2.5161 1.0528 1.0391 2.4216 1.0914 1.0925 3.6699 7.5961 6.3893 1.0828 1.0483 1.0497 1.0627 1.0664 1.0933 1.1034 1.1035 1.1012 1.1046 1.0598 1.1082 1.0905 1.0933 1.0939 1.0963 1.1002 0.0016 0.0028 0.0063 0.0047 0.0056 0.0097 0.0087 0.0234 0.0221 0.0791 0.1100 0.1293 0.0471 0.3665 0.2234 0.0444 0.3548 0.2956 0.2651 0.3885 0.3372 0.2636 0.8540 0.2533 0.4508 0.4571 0.9837 0.6898 0.8285 0.9372 0.9172 1.5022 1.1511 1.0567 1.7098 1.4987 0.3915 2.4312 1.8945 0.6295 0.8536 0.6725 0.6721 0.8268 0.6778 0.9763 1.4525 3.7678 2.2461 0.8698 1.1162 2.7273 4.0302 1.5679 1.8625 2.0601 2.4763 1.6496 2.0776 1.5972 1.7406 1.8571 1.2202 2.3098 2.0422 1.9989 1.2574 1.6172 1.2461 2.1661 1.6210 1.2482 6.3699 1.1544 2.5592 1.6258 1.3429 2.2762 1.6020 1.9310 2.9815 1.4936 2.0507 1.7004 1.3711 3.2331 1.3616 1.3512 3.1767 1.4437 1.4693 5.0866 11.3283 9.8638 5.7704 5.5964 5.6144 5.7003 5.7944 5.9575 6.0861 6.1517 6.1457 6.2808 6.0302 6.5385 6.5858 6.6531 6.6691 6.8138 6.9214 1.3505 1.4892 1.2677 1.9286 4.7161 1.3344 0.0555 0.5594 1.7292 0.0628 0.2381 0.2047 0.6622 0.8849 0.9712 0.1596 7.2858 3.7327 0.7411 1.6777 2.4518 1.8702 9.7703 1.1971 11.4891 15.9428 33.4572 14.6536 8.8161 5.4748 12.5314 19.8746 39.9645 24.0251 4.4217 8.5194 3.4719 109.4055 21.2376 31.8110 57.7254 18.4759 25.4253 23.3031 11.8074 1.3278 51.7352 18.4426 63.3066 7.1248 23.5743 122.6123 116.6072 32.0336 32.5027 2.6093 86.7053 72.5727 63.1173 49.6984 26.8320 70.1964 28.3263 96.4338 23.1909 56.0049 21.8252 112.6012 3.9350 56.8992 7.2452 1.4418 6.4461 0.6125 10.5083 0.2559 4.7784 14.7479 0.2774 17.7978 44.7756 6.7067 1.6924 26.7794 3.1240 16.3841 2.5842 11.2243 96.8801 12.6439 4.8999 104.7745 46.2706 107.7627 26.9162 36.6346 16.3936 73.2363 65.6995 27.9850 17.6313 133.4764 65.9658 41.5792 8.8230 0.5321 0.0474 2.6225 1.8130 1.5449 3.9833 -0.03 0.08 0.04 -0.06 -0.14 -0.06 -0.03 0.04 0.02 -0.05 0.05 0.03 -0.04 0.06 0.02 -0.02 0.10 0.04 -0.04 0.08 -0.01 -0.04 0.04 0.03 0.09 0.01 0.02 0.07 -0.02 -0.01 0.15 -0.08 -0.03 -0.04 0.04 0.03 -0.04 0.03 0.02 0.19 -0.06 -0.02 -0.04 0.03 0.02 -0.04 -0.01 0.01 0.27 -0.16 -0.09 -0.04 -0.02 -0.00 -0.05 -0.06 -0.02 -0.05 0.05 -0.02 -0.05 -0.07 -0.02 -0.02 0.11 0.02 0.14 0.07 0.08 0.05 -0.09 -0.08 0.15 -0.01 0.02 0.09 -0.14 -0.07 0.22 -0.09 -0.04 -0.05 0.04 0.03 -0.03 0.04 0.03 0.25 0.02 0.02 0.10 -0.05 -0.01 -0.04 -0.00 0.01 0.36 -0.17 -0.10 0.20 -0.24 -0.13 0.30 -0.15 -0.08 -0.04 -0.03 -0.00 -0.05 -0.09 -0.03 -0.07 0.02 -0.04 -0.01 0.15 0.04 0.04 -0.17 -0.03 0.01 0.15 -0.01 -0.02 -0.07 0.04 -0.04 -0.07 0.04 0.01 0.03 -0.02 0.14 0.21 0.06 -0.04 0.19 -0.18 -0.02 -0.07 0.03 -0.04 -0.06 0.04 -0.06 -0.06 0.06 -0.03 -0.08 0.06 0.00 -0.08 0.05 -0.02 -0.06 0.01 0.01 -0.08 0.04 0.01 -0.08 -0.01 -0.04 0.02 0.03 0.03 -0.10 0.05 0.01 -0.02 -0.02 -0.03 0.08 0.02 -0.09 0.02 -0.16 -0.00 0.06 -0.01 0.11 0.30 -0.04 -0.04 -0.05 0.02 -0.06 -0.05 0.09 -0.09 -0.05 0.04 -0.03 -0.09 0.08 -0.04 -0.07 0.06 -0.06 -0.15 0.06 0.08 -0.09 0.12 0.01 -0.07 0.01 0.02 -0.09 0.04 -0.06 0.03 0.04 0.01 -0.09 0.05 0.03 -0.12 0.08 0.05 -0.11 0.04 0.03 -0.03 -0.04 -0.05 0.14 0.03 -0.20 -0.10 -0.25 0.19 0.44 -0.01 -0.10 -0.09 -0.09 -0.02 0.09 0.11 -0.06 0.02 -0.05 -0.02 -0.05 -0.10 0.05 0.06 -0.01 -0.02 -0.02 -0.04 0.08 0.18 0.29 -0.02 -0.02 -0.09 0.04 -0.06 -0.02 0.08 -0.12 -0.11 0.06 -0.08 -0.04 0.05 0.04 -0.12 -0.03 -0.05 -0.07 0.03 -0.01 0.04 -0.06 -0.05 -0.05 -0.00 -0.03 -0.04 0.05 -0.05 0.02 -0.05 -0.02 -0.01 0.00 0.00 0.01 0.11 0.18 0.19 -0.02 0.02 0.03 0.00 0.05 0.14 0.07 -0.05 0.08 0.07 -0.16 -0.22 0.18 -0.17 -0.06 0.02 -0.09 -0.13 0.13 -0.14 -0.03 0.13 0.10 -0.14 0.03 0.01 -0.21 0.07 0.00 0.13 -0.05 0.05 0.03 0.02 -0.03 -0.05 0.14 -0.11 0.03 0.01 -0.06 -0.07 0.03 0.00 0.08 -0.07 -0.01 0.01 0.03 0.03 0.03 0.18 0.27 0.25 -0.04 0.01 0.17 -0.01 -0.10 -0.04 -0.02 -0.04 -0.04 -0.00 0.04 0.01 -0.01 0.04 0.02 -0.03 0.00 0.01 -0.04 0.02 0.03 -0.03 -0.07 -0.06 -0.01 0.04 0.02 0.11 -0.01 0.02 0.18 -0.07 -0.06 0.10 -0.01 -0.02 -0.03 0.03 0.02 -0.01 0.05 0.02 -0.01 0.09 0.12 -0.01 -0.03 -0.02 -0.01 0.12 0.05 -0.04 0.13 0.12 -0.01 -0.05 -0.04 -0.01 0.10 0.04 -0.03 -0.05 -0.04 -0.01 0.01 -0.01 -0.04 -0.03 -0.01 0.14 -0.02 0.13 0.16 -0.15 -0.24 0.36 -0.09 0.00 0.07 0.01 -0.18 0.22 -0.11 -0.00 -0.03 0.02 0.02 -0.04 0.04 0.03 0.01 0.04 0.27 -0.09 0.19 0.10 -0.00 0.18 0.08 0.04 0.03 0.16 -0.06 0.19 -0.02 -0.13 0.21 0.23 -0.02 -0.12 -0.07 -0.01 0.16 0.06 -0.03 -0.08 -0.07 -0.04 -0.03 -0.01 0.03 0.10 0.06 0.01 0.06 -0.01 -0.01 -0.03 -0.00 -0.02 -0.02 0.01 0.00 -0.02 0.02 0.01 0.08 0.12 -0.00 -0.01 0.02 -0.01 -0.03 0.00 0.07 -0.07 0.01 0.15 -0.11 -0.07 0.03 -0.04 -0.07 0.00 -0.03 0.00 -0.01 -0.04 -0.01 -0.12 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Gaussian 16 18-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 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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 CONF18 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 2146.7823855635 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 -0.0460827241 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.383518 0.000000 3.041575 6.771111 0.000000 4.598810 6.689182 2.269263 0.000000 4.456178 8.235828 2.815664 2.893711 0.000000 5.750348 9.047664 3.803560 3.148377 1.360594 0.000000 5.952464 10.290901 4.090739 4.551076 2.190494 2.258628 0.000000 3.206270 6.101050 1.408804 1.425030 2.477347 3.315636 4.347428 0.000000 4.208053 7.158229 1.446810 2.332858 3.812254 4.460500 4.779176 2.295395 0.000000 5.158674 7.504341 2.296490 1.440965 3.551676 3.749714 4.617179 2.331508 1.523962 0.000000 5.000014 8.455724 2.420439 3.668244 4.486947 5.097527 4.773724 3.610933 1.514457 2.574616 0.000000 3.452205 6.809333 2.408125 2.409671 1.450997 2.460757 3.600970 1.540690 3.581532 3.460472 4.630047 0.000000 2.782784 4.563187 2.442571 2.427921 3.823908 4.677355 5.806687 1.538621 3.140105 3.371905 4.553451 2.529910 0.000000 4.694925 8.489738 3.000657 4.810716 5.314980 6.171446 5.541404 4.366613 2.545763 3.934293 1.531638 5.325421 5.027983 0.000000 1.767425 4.013060 3.025443 3.749137 4.566078 5.637338 6.446536 2.591747 3.905277 4.530633 5.111776 3.250675 1.401827 5.176607 0.000000 4.050561 4.016248 3.582338 2.727665 4.757336 5.326618 6.796987 2.535820 3.879156 3.730373 5.380569 3.497543 1.398329 6.010065 2.388917 0.000000 6.005390 9.957163 4.393915 6.134758 6.354541 7.116504 6.092193 5.778768 3.903631 5.118426 2.543953 6.600030 6.540397 1.529407 6.661526 7.525273 0.000000 2.682950 2.719849 4.353939 4.857027 5.893562 6.910573 7.824480 3.873769 5.052278 5.649631 6.265293 4.517867 2.443284 6.219300 1.392880 2.776115 7.691904 0.000000 4.546679 2.730263 4.763898 4.109228 6.043266 6.653953 8.117863 3.836236 5.033554 5.022599 6.491022 4.699608 2.443037 6.939661 2.781662 1.390554 8.462756 2.421752 0.000000 4.638810 9.082200 3.063908 3.854514 1.345819 2.210579 1.324870 3.310008 4.044604 4.117864 4.275170 2.516136 4.673611 4.894559 5.187038 5.780006 5.692072 6.560417 7.043477 0.000000 3.985945 1.761737 5.053734 4.979438 6.506863 7.330355 8.549813 4.339373 5.509823 5.833422 6.856766 5.097908 2.801495 7.010828 2.393289 2.388496 8.517429 1.388701 1.388337 7.358359 0.000000 6.458355 10.207009 4.389843 4.131722 2.094862 1.320880 1.362578 4.274436 4.945058 4.360916 5.204286 3.492981 5.737146 6.237381 6.606624 6.496009 6.925597 7.941011 7.845950 2.101832 8.468103 0.000000 4.159784 6.434856 2.074676 2.791814 4.680987 5.375500 5.832691 2.697896 1.097598 2.164805 2.163170 4.168639 2.982742 2.771734 3.614607 3.533500 4.200354 4.542333 4.480128 5.006630 4.894389 5.975531 0.000000 5.788233 8.530936 2.791678 2.075774 3.341178 3.276972 3.945455 2.951094 2.179631 1.094504 2.686469 3.695432 4.239241 4.168668 5.373811 4.681693 5.120058 6.578839 6.019070 3.743955 6.832319 3.626427 3.060121 0.000000 5.913182 7.528341 3.229098 2.069706 4.568753 4.624862 5.627120 3.153275 2.195747 1.090970 3.141012 4.378695 3.861134 4.482737 5.060512 3.862264 5.613985 6.003872 5.022419 5.195811 5.967560 5.259437 2.405171 1.790216 0.000000 5.330067 9.174430 2.636937 3.797309 3.991873 4.496551 3.863127 3.773360 2.133214 2.782715 1.096041 4.470091 4.981065 2.169171 5.598033 5.884560 2.785096 6.861789 7.101437 3.577775 7.507490 4.375460 3.055936 2.476885 3.528389 0.000000 5.967389 8.938828 3.350106 4.126100 5.323367 5.743281 5.523410 4.370095 2.122406 2.800057 1.096778 5.489572 5.239206 2.165135 5.898692 5.855681 2.783220 6.960283 6.925312 5.184421 7.400532 5.817674 2.510849 2.862617 3.009036 1.763006 0.000000 2.750250 6.646851 2.731182 3.354474 2.070234 3.274622 3.956352 2.173493 4.107273 4.313872 5.047627 1.088088 2.742770 5.450266 2.965156 3.896132 6.705687 4.196062 4.905921 2.715906 5.009029 4.131740 4.599294 4.596325 5.250358 4.919568 6.012014 0.000000 4.152161 6.680546 3.333287 2.624301 2.071678 2.578677 4.231768 2.153607 4.340225 3.924526 5.514283 1.088692 2.776525 6.310844 3.619412 3.364223 7.615399 4.693763 4.495125 3.331747 5.040516 3.812387 4.834427 4.178988 4.690182 5.376259 6.281205 1.772412 0.000000 4.699983 7.918881 3.369140 5.052550 5.985922 6.870265 6.481698 4.609594 2.769800 4.213669 2.156710 5.760288 4.956407 1.096672 4.998301 5.809963 2.162169 5.850250 6.569283 5.733485 6.567393 7.087197 2.543443 4.675292 4.569947 3.068269 2.507970 5.862471 6.681813 0.000000 3.855686 8.178703 2.660977 4.788863 4.845175 5.873575 5.147927 4.048823 2.776398 4.202862 2.155003 4.801428 4.680738 1.095047 4.636257 5.836808 2.160603 5.728187 6.751247 4.341432 6.683261 5.967172 3.078074 4.452221 4.927054 2.513945 3.063900 4.737988 5.841964 1.756078 0.000000 4.916384 4.868116 3.823736 2.307189 4.701512 5.001024 6.673471 2.695544 3.890195 3.327514 5.394645 3.637417 2.136678 6.267966 3.368687 1.081416 7.733255 3.857529 2.138138 5.817508 3.368289 6.185545 3.670868 4.215252 3.294194 5.826257 5.738948 4.291829 3.366109 6.142626 6.222951 0.000000 6.853687 10.402547 5.004307 6.467365 7.008399 7.634442 6.726054 6.323077 4.220825 5.285157 2.810180 7.268162 7.074685 2.179335 7.314692 7.915587 1.095450 8.297751 8.841244 6.433822 8.995784 7.435244 4.430663 5.263805 5.592662 3.145067 2.602348 7.492252 8.229987 2.525732 3.078337 8.024951 0.000000 6.298889 10.600816 4.552546 6.260018 6.054318 6.743289 5.441471 5.921747 4.223442 5.274689 2.807769 6.527001 6.880803 2.177997 7.068391 7.933157 1.095281 8.209403 8.975900 5.220852 9.079057 6.367381 4.758191 5.063759 5.888336 2.602154 3.144354 6.641113 7.557048 3.079035 2.523245 8.084751 1.768296 0.000000 6.152871 10.163742 5.054902 6.966365 7.082998 7.955888 6.844169 6.454081 4.718214 6.045599 3.498245 7.242007 7.065859 2.180278 6.980696 8.101037 1.094291 7.911074 8.930263 6.362929 8.824849 7.775758 4.878422 6.126615 6.546293 3.790669 3.788338 7.204770 8.284546 2.506401 2.504284 8.424459 1.768591 1.768150 0.000000 2.786460 2.861149 5.048631 5.834225 6.602434 7.710423 8.438224 4.743551 5.809741 6.563601 6.885020 5.267774 3.420066 6.618845 2.153215 3.857584 8.017209 1.081474 3.402433 7.136202 2.153467 8.678767 5.287492 7.466378 6.959236 7.487824 7.622066 4.764879 5.510284 6.208545 6.037866 4.938998 8.682643 8.558550 8.094471 0.000000 5.628837 2.879813 5.668135 4.705342 6.838327 7.298611 8.916480 4.689390 5.781400 5.586446 7.247230 5.542784 3.420286 7.787398 3.864035 2.153578 9.294590 3.403587 1.082380 7.911294 2.154286 8.523763 5.193234 6.575272 5.406420 7.874845 7.565939 5.845645 5.207859 7.376140 7.689265 2.469738 9.588223 9.830475 9.797867 4.298506 0.000000 4.021835 8.891572 2.948212 4.321134 2.131437 3.236482 2.153999 3.480727 4.066787 4.516464 4.169484 2.836406 4.665840 4.446410 4.900498 5.923585 5.213795 6.253354 7.093263 1.078227 7.213347 3.159572 4.934201 4.300788 5.605760 3.575037 5.186024 2.668751 3.801459 5.277357 3.711925 6.140833 6.081430 4.775114 5.737135 6.693397 8.043551 0.000000 7.529459 11.113850 5.350247 4.860097 3.136028 2.101433 2.155291 5.208522 5.740929 4.992362 5.915259 4.482174 6.668126 7.034760 7.612809 7.312756 7.608792 8.930674 8.670619 3.143854 9.382207 1.079485 6.779585 4.130593 5.771082 5.035550 6.393347 5.169256 4.668162 7.905011 6.860500 6.886942 8.024268 6.988796 8.504622 9.701898 9.273546 4.173226 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0158,.6514,-2.3;-5.7779,.0601,.1404;.9753,.5319,-.0038;.6529,-.9693,1.6671;2.1763,-1.9461,-.5909;2.8084,-2.7895,.2695;4.3136,-1.6328,-.9542;.2792,-.6464,.3304;1.1952,1.2569,1.2288;1.4363,.1131,2.2066;2.3448,2.2265,1.0504;.7338,-1.7894,-.5973;-1.2451,-.4557,.2428;2.0556,3.3312,.0296;-1.8933,.1061,-.866;-2.0493,-.8678,1.3099;3.2258,4.3038,-.1245;-3.2761,.2689,-.906;-3.4323,-.7226,1.298;3.0905,-1.263,-1.3043;-4.029,-.1481,.1838;4.0844,-2.567,.0108;.2717,1.7905,1.4879;2.4897,-.1829,2.2298;1.0878,.3315,3.2171;3.2351,1.6606,.753;2.5596,2.6718,2.0294;.4138,-1.5974,-1.6194;.2842,-2.7194,-.2534;1.1566,3.8789,.3369;1.8254,2.8738,-.9384;-1.5721,-1.3085,2.1744;3.4583,4.7968,.8257;4.1297,3.7829,-.4581;3.001,5.0836,-.8585;-3.7508,.713,-1.7703;-4.0278,-1.0479,2.1412;2.8211,-.5267,-2.0444;4.8713,-3.0964,.5264; 0.3558939 0.1465901 0.1286731 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= 2.42D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.05D-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= 615 613 614 614 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27301734418 -1817.27301734 1 1.811340731920e+03 -8.569394020795e+03 2.794049464804e+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. PT963.200S 2021-09-18T07:48:04.000 -101.56512 -101.56328 -19.14525 -19.14271 -14.40602 -14.34489 -14.31344 -10.30431 -10.25780 -10.25315 -10.24126 -10.22864 -10.22492 -10.22264 -10.22108 -10.20913 -10.20281 -10.19602 -10.19546 -10.16628 -10.16069 -10.15158 -9.47967 -9.47819 -7.24421 -7.24280 -7.23457 -7.23416 -7.23312 -7.23247 -1.11055 -1.08668 -1.01053 -0.91898 -0.91350 -0.88342 -0.85522 -0.84032 -0.81634 -0.78251 -0.76124 -0.74607 -0.73264 -0.68580 -0.65165 -0.63500 -0.63206 -0.61564 -0.60601 -0.59483 -0.58036 -0.54955 -0.53928 -0.52201 -0.50755 -0.50053 -0.48732 -0.47344 -0.46148 -0.46010 -0.45213 -0.44778 -0.44327 -0.43424 -0.42776 -0.42483 -0.41365 -0.41224 -0.40173 -0.39254 -0.38455 -0.37642 -0.37395 -0.37010 -0.35788 -0.34317 -0.34086 -0.33339 -0.33007 -0.32661 -0.32361 -0.32111 -0.30376 -0.29439 -0.28924 -0.28201 -0.27183 -0.27089 -0.25965 -0.04073 -0.03797 -0.01348 -0.00778 0.00299 0.01029 0.01420 0.01866 0.02226 0.02796 0.03090 0.03383 0.03656 0.04043 0.04108 0.05066 0.05469 0.05605 0.05843 0.05990 0.06301 0.06624 0.07281 0.07621 0.07853 0.08325 0.08574 0.08764 0.09369 0.09856 0.10204 0.10228 0.10517 0.10854 0.10926 0.11434 0.11494 0.11817 0.12084 0.12867 0.13089 0.13478 0.13609 0.13842 0.14510 0.14828 0.15188 0.15732 0.15771 0.16259 0.16364 0.16979 0.17088 0.17445 0.17649 0.17857 0.18082 0.18447 0.18665 0.18965 0.19207 0.19522 0.20023 0.20166 0.20397 0.20592 0.20802 0.21159 0.21355 0.21668 0.21806 0.21880 0.22226 0.22472 0.22942 0.23123 0.23495 0.23731 0.23872 0.24292 0.24533 0.24756 0.25067 0.25323 0.25623 0.25694 0.26264 0.26342 0.26666 0.26953 0.27402 0.27494 0.27939 0.28393 0.28543 0.28733 0.29140 0.29214 0.29757 0.30319 0.30643 0.30995 0.31538 0.31842 0.32278 0.32803 0.33042 0.33372 0.33882 0.34332 0.35666 0.35787 0.36588 0.37284 0.37955 0.38464 0.38911 0.39562 0.40426 0.41043 0.41416 0.41881 0.42424 0.43263 0.43389 0.44077 0.44951 0.45112 0.45942 0.46075 0.46243 0.47155 0.47753 0.48107 0.48372 0.48964 0.49427 0.49754 0.50859 0.51727 0.52977 0.53582 0.53972 0.55496 0.55557 0.56986 0.57592 0.58110 0.58799 0.59216 0.59845 0.59917 0.60315 0.61192 0.61768 0.62197 0.62783 0.63534 0.63980 0.64373 0.65192 0.66011 0.66209 0.66534 0.67377 0.67767 0.68438 0.68677 0.69185 0.69653 0.70119 0.70816 0.71282 0.71892 0.72132 0.72596 0.72760 0.73373 0.75116 0.75509 0.75820 0.76254 0.76444 0.77002 0.77636 0.78151 0.78747 0.79632 0.80610 0.80799 0.82286 0.83050 0.84239 0.84739 0.85472 0.85804 0.86031 0.86193 0.87584 0.87729 0.88509 0.89490 0.89888 0.90315 0.91206 0.91529 0.92318 0.92595 0.93153 0.93568 0.93821 0.95581 0.96107 0.96455 0.97161 0.98185 0.98794 0.99427 1.00173 1.00405 1.01321 1.02508 1.03924 1.05270 1.05648 1.05833 1.06305 1.08520 1.09102 1.09793 1.12180 1.14057 1.14949 1.15796 1.16674 1.17568 1.19022 1.19750 1.20391 1.21014 1.22661 1.24650 1.25215 1.26512 1.27101 1.27558 1.28764 1.30039 1.30923 1.30994 1.32592 1.33209 1.34038 1.34330 1.36679 1.37708 1.38327 1.40410 1.41431 1.42587 1.45004 1.46581 1.47000 1.48127 1.49834 1.50533 1.51721 1.52691 1.53663 1.54744 1.55689 1.56220 1.56528 1.57265 1.57752 1.58703 1.59292 1.60364 1.61280 1.61423 1.62780 1.62861 1.63328 1.64205 1.65854 1.66994 1.67678 1.68846 1.69630 1.70008 1.70919 1.71730 1.72299 1.72511 1.73134 1.74054 1.74762 1.75773 1.76742 1.77152 1.77921 1.78572 1.80265 1.81012 1.81144 1.82231 1.82751 1.84616 1.85728 1.86803 1.87715 1.88511 1.89434 1.90334 1.91980 1.93183 1.94009 1.94648 1.94872 1.96707 1.97301 1.98213 1.99129 2.01366 2.01938 2.02473 2.03802 2.05923 2.07037 2.08129 2.09786 2.11029 2.12187 2.13303 2.14593 2.15627 2.16856 2.18975 2.20693 2.21682 2.22802 2.24555 2.24737 2.25224 2.27728 2.28150 2.29303 2.30557 2.30778 2.31161 2.32255 2.34677 2.35508 2.37428 2.38038 2.38739 2.39640 2.40392 2.40863 2.43381 2.45541 2.45971 2.46814 2.47652 2.51855 2.51997 2.52591 2.53181 2.55162 2.55850 2.56288 2.56860 2.58297 2.60345 2.60798 2.61302 2.61796 2.62853 2.63916 2.65243 2.65953 2.66311 2.68020 2.69304 2.69479 2.69711 2.70797 2.72003 2.73516 2.74026 2.74628 2.76547 2.77487 2.78339 2.78541 2.79371 2.79753 2.81172 2.81715 2.82940 2.84041 2.84803 2.86330 2.87572 2.88308 2.89557 2.90218 2.91254 2.92680 2.93254 2.93870 2.95675 2.96557 2.98400 2.99731 3.03762 3.06373 3.08122 3.09623 3.10273 3.10858 3.12135 3.13331 3.15300 3.17008 3.17966 3.19374 3.20854 3.22125 3.24159 3.24944 3.29707 3.36139 3.37685 3.41622 3.43626 3.49582 3.51745 3.53369 3.55929 3.57898 3.67315 3.67615 3.68455 3.78935 3.80570 3.80891 3.81435 3.82244 3.83509 3.84636 3.84945 3.86606 3.87977 3.94931 3.98454 4.01026 4.07050 4.08970 4.10401 4.12843 4.15443 4.15739 4.21205 4.25744 4.28945 4.31482 4.41190 4.46703 4.64219 4.81251 4.82622 5.10038 5.21125 5.25491 5.43674 5.44356 5.53225 5.57309 5.77873 9.77016 9.84338 23.48117 23.75646 23.84745 23.86877 23.88057 23.89347 23.90457 23.93412 23.94341 23.94794 23.96177 23.98196 24.03273 24.06626 24.15356 25.82629 25.97358 26.10724 26.36020 26.58535 26.76436 35.48558 35.54374 35.68094 49.98272 50.00922 215.76123 215.84943 1-A. Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.384355 0.390399 0.136545 -0.010535 0.243078 -0.196907 -0.253264 -0.479668 0.546258 -0.567716 -0.634365 -0.913219 -0.115806 -0.040804 -0.341216 -0.250883 -0.683160 0.054745 -0.837983 0.022780 0.538324 -0.048011 0.196482 0.197437 0.198892 0.177960 0.167509 0.232988 0.222212 0.151905 0.157028 0.173756 0.142906 0.144203 0.147610 0.194953 0.183935 0.194946 0.172331 -0.00000 -2.3587 2.5333 2.0992 4.0482 -167.8159 -147.8001 -136.5922 10.5784 4.8863 4.1189 -17.0799 2.9360 14.1439 10.5784 4.8863 4.1189 -45.1522 24.5802 13.6990 -10.5730 17.4535 45.3730 -8.5367 8.7618 -0.9353 5.2981 -8405.5593 -2889.6003 -1268.8709 10.0150 251.1844 11.1017 18.0203 -0.1828 -6.6304 -1751.5848 -1468.4315 -692.5945 -108.9259 22.1292 39.9671 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ03 PAULAPLA 2021-09-18T00:00:00.000 0 Wavefunction propiconazole_RS CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2730173 RMSD=7.592e-09 Dipole=0.7307924,-1.2168507,0.7224118 Quadrupole=-9.377611,-0.6547874,10.0323984,10.3313107,-3.2250825,-3.3288763 PG=C01 [X(C15H17Cl2N3O2)] 0 0.712372826 -0.5975151061 -2.3200444777 0 5.5052580359 -1.0979655784 0.0799701286 0 -1.22021373 -0.3160978717 0.0117124178 0 -0.6262207733 0.9509317577 1.7981506621 0 -1.9478523337 2.3807572206 -0.342515995 0 -2.4136151596 3.2476406492 0.5970556169 0 -4.1068674675 2.4950807365 -0.6944368466 0 -0.3196534629 0.6821485632 0.4326905798 0 -1.5676344095 -1.0926646762 1.1819699523 0 -1.5938672798 -0.0130559237 2.2572450042 0 -2.8756411151 -1.8171959068 0.9416529829 0 -0.5584708481 1.9647662575 -0.3868121813 0 1.1437679382 0.225008904 0.3031674743 0 -2.7949724266 -2.8635711634 -0.1739221254 0 1.676716617 -0.3475468878 -0.8601313351 0 2.0112722847 0.3895810802 1.3874536155 0 -4.1236918457 -3.5894742507 -0.389923772 0 3.0062028442 -0.7557137328 -0.9374606813 0 3.3441893031 -0.0037217525 1.3396327485 0 -2.9726217451 1.9401647847 -1.0954803432 0 3.824176753 -0.5788888487 0.1707554612 0 -3.7091552653 3.2848217399 0.3422660394 0 -0.7571857668 -1.806139721 1.3790672102 0 -2.5752481135 0.4669942404 2.3234466376 0 -1.2899593731 -0.3778823064 3.2394657299 0 -3.6475823893 -1.074842589 0.7085787287 0 -3.1671049526 -2.2989036774 1.8828902242 0 -0.2803048185 1.8067728214 -1.4268106443 0 0.0542859744 2.763872418 0.0269612309 0 -2.0110909756 -3.5905713858 0.0703941084 0 -2.486154372 -2.3739192786 -1.103438517 0 1.6239347794 0.8335430616 2.2942770139 0 -4.4413438626 -4.1121759494 0.5188609924 0 -4.9173264615 -2.8856019231 -0.6625908806 0 -4.0464347571 -4.3307712638 -1.191161912 0 3.3904546425 -1.2024281072 -1.8443136752 0 3.9903366577 0.1333249881 2.1971044614 0 -2.8435501151 1.2338919491 -1.8999007453 0 -4.3851645136 3.9021462819 0.9142881206 Gaussian 16 18-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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7124,-.5975,-2.32;5.5053,-1.098,.08;-1.2202,-.3161,.0117;-.6262,.9509,1.7982;-1.9479,2.3808,-.3425;-2.4136,3.2476,.5971;-4.1069,2.4951,-.6944;-.3197,.6821,.4327;-1.5676,-1.0927,1.182;-1.5939,-.0131,2.2572;-2.8756,-1.8172,.9417;-.5585,1.9648,-.3868;1.1438,.225,.3032;-2.795,-2.8636,-.1739;1.6767,-.3475,-.8601;2.0113,.3896,1.3875;-4.1237,-3.5895,-.3899;3.0062,-.7557,-.9375;3.3442,-.0037,1.3396;-2.9726,1.9402,-1.0955;3.8242,-.5789,.1708;-3.7092,3.2848,.3423;-.7572,-1.8061,1.3791;-2.5752,.467,2.3234;-1.29,-.3779,3.2395;-3.6476,-1.0748,.7086;-3.1671,-2.2989,1.8829;-.2803,1.8068,-1.4268;.0543,2.7639,.027;-2.0111,-3.5906,.0704;-2.4862,-2.3739,-1.1034;1.6239,.8335,2.2943;-4.4413,-4.1122,.5189;-4.9173,-2.8856,-.6626;-4.0464,-4.3308,-1.1912;3.3905,-1.2024,-1.8443;3.9903,.1333,2.1971;-2.8436,1.2339,-1.8999;-4.3852,3.9021,.9143; 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 CONF18 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 2146.7823855635 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 -0.0460827241 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.383518 0.000000 3.041575 6.771111 0.000000 4.598810 6.689182 2.269263 0.000000 4.456178 8.235828 2.815664 2.893711 0.000000 5.750348 9.047664 3.803560 3.148377 1.360594 0.000000 5.952464 10.290901 4.090739 4.551076 2.190494 2.258628 0.000000 3.206270 6.101050 1.408804 1.425030 2.477347 3.315636 4.347428 0.000000 4.208053 7.158229 1.446810 2.332858 3.812254 4.460500 4.779176 2.295395 0.000000 5.158674 7.504341 2.296490 1.440965 3.551676 3.749714 4.617179 2.331508 1.523962 0.000000 5.000014 8.455724 2.420439 3.668244 4.486947 5.097527 4.773724 3.610933 1.514457 2.574616 0.000000 3.452205 6.809333 2.408125 2.409671 1.450997 2.460757 3.600970 1.540690 3.581532 3.460472 4.630047 0.000000 2.782784 4.563187 2.442571 2.427921 3.823908 4.677355 5.806687 1.538621 3.140105 3.371905 4.553451 2.529910 0.000000 4.694925 8.489738 3.000657 4.810716 5.314980 6.171446 5.541404 4.366613 2.545763 3.934293 1.531638 5.325421 5.027983 0.000000 1.767425 4.013060 3.025443 3.749137 4.566078 5.637338 6.446536 2.591747 3.905277 4.530633 5.111776 3.250675 1.401827 5.176607 0.000000 4.050561 4.016248 3.582338 2.727665 4.757336 5.326618 6.796987 2.535820 3.879156 3.730373 5.380569 3.497543 1.398329 6.010065 2.388917 0.000000 6.005390 9.957163 4.393915 6.134758 6.354541 7.116504 6.092193 5.778768 3.903631 5.118426 2.543953 6.600030 6.540397 1.529407 6.661526 7.525273 0.000000 2.682950 2.719849 4.353939 4.857027 5.893562 6.910573 7.824480 3.873769 5.052278 5.649631 6.265293 4.517867 2.443284 6.219300 1.392880 2.776115 7.691904 0.000000 4.546679 2.730263 4.763898 4.109228 6.043266 6.653953 8.117863 3.836236 5.033554 5.022599 6.491022 4.699608 2.443037 6.939661 2.781662 1.390554 8.462756 2.421752 0.000000 4.638810 9.082200 3.063908 3.854514 1.345819 2.210579 1.324870 3.310008 4.044604 4.117864 4.275170 2.516136 4.673611 4.894559 5.187038 5.780006 5.692072 6.560417 7.043477 0.000000 3.985945 1.761737 5.053734 4.979438 6.506863 7.330355 8.549813 4.339373 5.509823 5.833422 6.856766 5.097908 2.801495 7.010828 2.393289 2.388496 8.517429 1.388701 1.388337 7.358359 0.000000 6.458355 10.207009 4.389843 4.131722 2.094862 1.320880 1.362578 4.274436 4.945058 4.360916 5.204286 3.492981 5.737146 6.237381 6.606624 6.496009 6.925597 7.941011 7.845950 2.101832 8.468103 0.000000 4.159784 6.434856 2.074676 2.791814 4.680987 5.375500 5.832691 2.697896 1.097598 2.164805 2.163170 4.168639 2.982742 2.771734 3.614607 3.533500 4.200354 4.542333 4.480128 5.006630 4.894389 5.975531 0.000000 5.788233 8.530936 2.791678 2.075774 3.341178 3.276972 3.945455 2.951094 2.179631 1.094504 2.686469 3.695432 4.239241 4.168668 5.373811 4.681693 5.120058 6.578839 6.019070 3.743955 6.832319 3.626427 3.060121 0.000000 5.913182 7.528341 3.229098 2.069706 4.568753 4.624862 5.627120 3.153275 2.195747 1.090970 3.141012 4.378695 3.861134 4.482737 5.060512 3.862264 5.613985 6.003872 5.022419 5.195811 5.967560 5.259437 2.405171 1.790216 0.000000 5.330067 9.174430 2.636937 3.797309 3.991873 4.496551 3.863127 3.773360 2.133214 2.782715 1.096041 4.470091 4.981065 2.169171 5.598033 5.884560 2.785096 6.861789 7.101437 3.577775 7.507490 4.375460 3.055936 2.476885 3.528389 0.000000 5.967389 8.938828 3.350106 4.126100 5.323367 5.743281 5.523410 4.370095 2.122406 2.800057 1.096778 5.489572 5.239206 2.165135 5.898692 5.855681 2.783220 6.960283 6.925312 5.184421 7.400532 5.817674 2.510849 2.862617 3.009036 1.763006 0.000000 2.750250 6.646851 2.731182 3.354474 2.070234 3.274622 3.956352 2.173493 4.107273 4.313872 5.047627 1.088088 2.742770 5.450266 2.965156 3.896132 6.705687 4.196062 4.905921 2.715906 5.009029 4.131740 4.599294 4.596325 5.250358 4.919568 6.012014 0.000000 4.152161 6.680546 3.333287 2.624301 2.071678 2.578677 4.231768 2.153607 4.340225 3.924526 5.514283 1.088692 2.776525 6.310844 3.619412 3.364223 7.615399 4.693763 4.495125 3.331747 5.040516 3.812387 4.834427 4.178988 4.690182 5.376259 6.281205 1.772412 0.000000 4.699983 7.918881 3.369140 5.052550 5.985922 6.870265 6.481698 4.609594 2.769800 4.213669 2.156710 5.760288 4.956407 1.096672 4.998301 5.809963 2.162169 5.850250 6.569283 5.733485 6.567393 7.087197 2.543443 4.675292 4.569947 3.068269 2.507970 5.862471 6.681813 0.000000 3.855686 8.178703 2.660977 4.788863 4.845175 5.873575 5.147927 4.048823 2.776398 4.202862 2.155003 4.801428 4.680738 1.095047 4.636257 5.836808 2.160603 5.728187 6.751247 4.341432 6.683261 5.967172 3.078074 4.452221 4.927054 2.513945 3.063900 4.737988 5.841964 1.756078 0.000000 4.916384 4.868116 3.823736 2.307189 4.701512 5.001024 6.673471 2.695544 3.890195 3.327514 5.394645 3.637417 2.136678 6.267966 3.368687 1.081416 7.733255 3.857529 2.138138 5.817508 3.368289 6.185545 3.670868 4.215252 3.294194 5.826257 5.738948 4.291829 3.366109 6.142626 6.222951 0.000000 6.853687 10.402547 5.004307 6.467365 7.008399 7.634442 6.726054 6.323077 4.220825 5.285157 2.810180 7.268162 7.074685 2.179335 7.314692 7.915587 1.095450 8.297751 8.841244 6.433822 8.995784 7.435244 4.430663 5.263805 5.592662 3.145067 2.602348 7.492252 8.229987 2.525732 3.078337 8.024951 0.000000 6.298889 10.600816 4.552546 6.260018 6.054318 6.743289 5.441471 5.921747 4.223442 5.274689 2.807769 6.527001 6.880803 2.177997 7.068391 7.933157 1.095281 8.209403 8.975900 5.220852 9.079057 6.367381 4.758191 5.063759 5.888336 2.602154 3.144354 6.641113 7.557048 3.079035 2.523245 8.084751 1.768296 0.000000 6.152871 10.163742 5.054902 6.966365 7.082998 7.955888 6.844169 6.454081 4.718214 6.045599 3.498245 7.242007 7.065859 2.180278 6.980696 8.101037 1.094291 7.911074 8.930263 6.362929 8.824849 7.775758 4.878422 6.126615 6.546293 3.790669 3.788338 7.204770 8.284546 2.506401 2.504284 8.424459 1.768591 1.768150 0.000000 2.786460 2.861149 5.048631 5.834225 6.602434 7.710423 8.438224 4.743551 5.809741 6.563601 6.885020 5.267774 3.420066 6.618845 2.153215 3.857584 8.017209 1.081474 3.402433 7.136202 2.153467 8.678767 5.287492 7.466378 6.959236 7.487824 7.622066 4.764879 5.510284 6.208545 6.037866 4.938998 8.682643 8.558550 8.094471 0.000000 5.628837 2.879813 5.668135 4.705342 6.838327 7.298611 8.916480 4.689390 5.781400 5.586446 7.247230 5.542784 3.420286 7.787398 3.864035 2.153578 9.294590 3.403587 1.082380 7.911294 2.154286 8.523763 5.193234 6.575272 5.406420 7.874845 7.565939 5.845645 5.207859 7.376140 7.689265 2.469738 9.588223 9.830475 9.797867 4.298506 0.000000 4.021835 8.891572 2.948212 4.321134 2.131437 3.236482 2.153999 3.480727 4.066787 4.516464 4.169484 2.836406 4.665840 4.446410 4.900498 5.923585 5.213795 6.253354 7.093263 1.078227 7.213347 3.159572 4.934201 4.300788 5.605760 3.575037 5.186024 2.668751 3.801459 5.277357 3.711925 6.140833 6.081430 4.775114 5.737135 6.693397 8.043551 0.000000 7.529459 11.113850 5.350247 4.860097 3.136028 2.101433 2.155291 5.208522 5.740929 4.992362 5.915259 4.482174 6.668126 7.034760 7.612809 7.312756 7.608792 8.930674 8.670619 3.143854 9.382207 1.079485 6.779585 4.130593 5.771082 5.035550 6.393347 5.169256 4.668162 7.905011 6.860500 6.886942 8.024268 6.988796 8.504622 9.701898 9.273546 4.173226 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0158,.6514,-2.3;-5.7779,.0601,.1404;.9753,.5319,-.0038;.6529,-.9693,1.6671;2.1763,-1.9461,-.5909;2.8084,-2.7895,.2695;4.3136,-1.6328,-.9542;.2792,-.6464,.3304;1.1952,1.2569,1.2288;1.4363,.1131,2.2066;2.3448,2.2265,1.0504;.7338,-1.7894,-.5973;-1.2451,-.4557,.2428;2.0556,3.3312,.0296;-1.8933,.1061,-.866;-2.0493,-.8678,1.3099;3.2258,4.3038,-.1245;-3.2761,.2689,-.906;-3.4323,-.7226,1.298;3.0905,-1.263,-1.3043;-4.029,-.1481,.1838;4.0844,-2.567,.0108;.2717,1.7905,1.4879;2.4897,-.1829,2.2298;1.0878,.3315,3.2171;3.2351,1.6606,.753;2.5596,2.6718,2.0294;.4138,-1.5974,-1.6194;.2842,-2.7194,-.2534;1.1566,3.8789,.3369;1.8254,2.8738,-.9384;-1.5721,-1.3085,2.1744;3.4583,4.7968,.8257;4.1297,3.7829,-.4581;3.001,5.0836,-.8585;-3.7508,.713,-1.7703;-4.0278,-1.0479,2.1412;2.8211,-.5267,-2.0444;4.8713,-3.0964,.5264; 0.3558939 0.1465901 0.1286731 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= 2.42D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.05D-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= 615 613 614 614 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27301734419 -1817.27301734 1 1.811340731920e+03 -8.569394020795e+03 2.794049464804e+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 5.0174 247.11 0.0035 0.000 87 90 0.14039 88 90 -0.40308 89 90 0.11795 89 91 0.53139 -1817.08863080 2 Singlet-A 5.4626 226.97 0.1437 0.000 86 90 -0.12126 87 90 -0.25577 88 91 0.20868 89 90 0.59132 89 91 -0.10960 3 Singlet-A 5.5747 222.41 0.0157 0.000 86 90 0.30989 87 90 0.46520 88 90 0.26858 88 91 0.24854 89 90 0.19628 4 Singlet-A 5.6591 219.09 0.0379 0.000 86 90 -0.10718 86 91 0.28820 87 91 0.52628 88 90 -0.11581 88 91 0.27161 89 91 -0.14063 5 Singlet-A 5.7588 215.30 0.0024 0.000 87 92 0.10307 89 92 0.58137 89 93 0.35797 6 Singlet-A 5.7975 213.86 0.0141 0.000 85 90 -0.27225 86 90 0.54031 87 90 -0.32080 87 91 0.11906 7 Singlet-A 5.9138 209.65 0.0283 0.000 85 91 -0.20613 86 91 0.54805 87 91 -0.30253 88 90 0.10271 88 91 0.11374 89 91 0.15319 8 Singlet-A 6.0242 205.81 0.0977 0.000 85 90 0.13311 87 92 -0.13299 88 91 -0.11820 88 92 0.51360 88 93 0.32460 9 Singlet-A 6.0316 205.56 0.5255 0.000 85 90 0.36440 85 91 0.12472 87 90 -0.18162 87 91 0.16945 88 90 0.31980 88 91 -0.13313 88 92 -0.19411 88 93 -0.11552 89 91 0.27160 10 Singlet-A 6.0888 203.63 0.2142 0.000 85 90 -0.27165 85 91 0.21240 86 90 -0.15863 86 91 -0.19160 87 90 -0.10040 88 90 0.26224 88 91 0.35918 89 90 -0.17400 89 91 0.21553 PT42257.100S 2021-09-18T08:17:33.000 -101.56512 -101.56328 -19.14525 -19.14271 -14.40602 -14.34489 -14.31344 -10.30431 -10.25780 -10.25315 -10.24126 -10.22864 -10.22492 -10.22264 -10.22108 -10.20913 -10.20281 -10.19602 -10.19546 -10.16628 -10.16069 -10.15158 -9.47967 -9.47819 -7.24421 -7.24280 -7.23457 -7.23416 -7.23312 -7.23247 -1.11055 -1.08668 -1.01053 -0.91898 -0.91350 -0.88342 -0.85522 -0.84032 -0.81634 -0.78251 -0.76124 -0.74607 -0.73264 -0.68580 -0.65165 -0.63500 -0.63206 -0.61564 -0.60601 -0.59483 -0.58036 -0.54955 -0.53928 -0.52201 -0.50755 -0.50053 -0.48732 -0.47344 -0.46148 -0.46010 -0.45213 -0.44778 -0.44327 -0.43424 -0.42776 -0.42483 -0.41365 -0.41224 -0.40173 -0.39254 -0.38455 -0.37642 -0.37395 -0.37010 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0.33372 0.33882 0.34332 0.35666 0.35787 0.36588 0.37284 0.37955 0.38464 0.38911 0.39562 0.40426 0.41043 0.41416 0.41881 0.42424 0.43263 0.43389 0.44077 0.44951 0.45112 0.45942 0.46075 0.46243 0.47155 0.47753 0.48107 0.48372 0.48964 0.49427 0.49754 0.50859 0.51727 0.52977 0.53582 0.53972 0.55496 0.55557 0.56986 0.57592 0.58110 0.58799 0.59216 0.59845 0.59917 0.60315 0.61192 0.61768 0.62197 0.62783 0.63534 0.63980 0.64373 0.65192 0.66011 0.66209 0.66534 0.67377 0.67767 0.68438 0.68677 0.69185 0.69653 0.70119 0.70816 0.71282 0.71892 0.72132 0.72596 0.72760 0.73373 0.75116 0.75509 0.75820 0.76254 0.76444 0.77002 0.77636 0.78151 0.78747 0.79632 0.80610 0.80799 0.82286 0.83050 0.84239 0.84739 0.85472 0.85804 0.86031 0.86193 0.87584 0.87729 0.88509 0.89490 0.89888 0.90315 0.91206 0.91529 0.92318 0.92595 0.93153 0.93568 0.93821 0.95581 0.96107 0.96455 0.97161 0.98185 0.98794 0.99427 1.00173 1.00405 1.01321 1.02508 1.03924 1.05270 1.05648 1.05833 1.06305 1.08520 1.09102 1.09793 1.12180 1.14057 1.14949 1.15796 1.16674 1.17568 1.19022 1.19750 1.20391 1.21014 1.22661 1.24650 1.25215 1.26512 1.27101 1.27558 1.28764 1.30039 1.30923 1.30994 1.32592 1.33209 1.34038 1.34330 1.36679 1.37708 1.38327 1.40410 1.41431 1.42587 1.45004 1.46581 1.47000 1.48127 1.49834 1.50533 1.51721 1.52691 1.53663 1.54744 1.55689 1.56220 1.56528 1.57265 1.57752 1.58703 1.59292 1.60364 1.61280 1.61423 1.62780 1.62861 1.63328 1.64205 1.65854 1.66994 1.67678 1.68846 1.69630 1.70008 1.70919 1.71730 1.72299 1.72511 1.73134 1.74054 1.74762 1.75773 1.76742 1.77152 1.77921 1.78572 1.80265 1.81012 1.81144 1.82231 1.82751 1.84616 1.85728 1.86803 1.87715 1.88511 1.89434 1.90334 1.91980 1.93183 1.94009 1.94648 1.94872 1.96707 1.97301 1.98213 1.99129 2.01366 2.01938 2.02473 2.03802 2.05923 2.07037 2.08129 2.09786 2.11029 2.12187 2.13303 2.14593 2.15627 2.16856 2.18975 2.20693 2.21682 2.22802 2.24555 2.24737 2.25224 2.27728 2.28150 2.29303 2.30557 2.30778 2.31161 2.32255 2.34677 2.35508 2.37428 2.38038 2.38739 2.39640 2.40392 2.40863 2.43381 2.45541 2.45971 2.46814 2.47652 2.51855 2.51997 2.52591 2.53181 2.55162 2.55850 2.56288 2.56860 2.58297 2.60345 2.60798 2.61302 2.61796 2.62853 2.63916 2.65243 2.65953 2.66311 2.68020 2.69304 2.69479 2.69711 2.70797 2.72003 2.73516 2.74026 2.74628 2.76547 2.77487 2.78339 2.78541 2.79371 2.79753 2.81172 2.81715 2.82940 2.84041 2.84803 2.86330 2.87572 2.88308 2.89557 2.90218 2.91254 2.92680 2.93254 2.93870 2.95675 2.96557 2.98400 2.99731 3.03762 3.06373 3.08122 3.09623 3.10273 3.10858 3.12135 3.13331 3.15300 3.17008 3.17966 3.19374 3.20854 3.22125 3.24159 3.24944 3.29707 3.36139 3.37685 3.41622 3.43626 3.49582 3.51745 3.53369 3.55929 3.57898 3.67315 3.67615 3.68455 3.78935 3.80570 3.80891 3.81435 3.82244 3.83509 3.84636 3.84945 3.86606 3.87977 3.94931 3.98454 4.01026 4.07050 4.08970 4.10401 4.12843 4.15443 4.15739 4.21205 4.25744 4.28945 4.31482 4.41190 4.46703 4.64219 4.81251 4.82622 5.10038 5.21125 5.25491 5.43674 5.44356 5.53225 5.57309 5.77873 9.77016 9.84338 23.48117 23.75646 23.84745 23.86877 23.88057 23.89347 23.90457 23.93412 23.94341 23.94794 23.96177 23.98196 24.03273 24.06626 24.15356 25.82629 25.97358 26.10724 26.36020 26.58535 26.76436 35.48558 35.54374 35.68094 49.98272 50.00922 215.76123 215.84943 1-A. Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.384355 0.390399 0.136545 -0.010535 0.243078 -0.196907 -0.253264 -0.479668 0.546258 -0.567716 -0.634365 -0.913219 -0.115806 -0.040804 -0.341216 -0.250883 -0.683160 0.054745 -0.837983 0.022780 0.538324 -0.048011 0.196482 0.197437 0.198892 0.177960 0.167509 0.232988 0.222212 0.151905 0.157028 0.173756 0.142906 0.144203 0.147610 0.194953 0.183935 0.194946 0.172331 -0.00000 -2.3587 2.5333 2.0992 4.0482 -167.8159 -147.8001 -136.5922 10.5784 4.8863 4.1189 -17.0799 2.9360 14.1439 10.5784 4.8863 4.1189 -45.1522 24.5802 13.6990 -10.5730 17.4535 45.3730 -8.5367 8.7618 -0.9353 5.2981 -8405.5593 -2889.6003 -1268.8709 10.0150 251.1844 11.1017 18.0203 -0.1828 -6.6304 -1751.5848 -1468.4315 -692.5945 -108.9259 22.1292 39.9671 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ03 PAULAPLA 2021-09-18T00:00:00.000 0 Electronic spectrum propiconazole_RS CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2730173 RMSD=7.929e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 0.712372826 -0.5975151061 -2.3200444777 0 5.5052580359 -1.0979655784 0.0799701286 0 -1.22021373 -0.3160978717 0.0117124178 0 -0.6262207733 0.9509317577 1.7981506621 0 -1.9478523337 2.3807572206 -0.342515995 0 -2.4136151596 3.2476406492 0.5970556169 0 -4.1068674675 2.4950807365 -0.6944368466 0 -0.3196534629 0.6821485632 0.4326905798 0 -1.5676344095 -1.0926646762 1.1819699523 0 -1.5938672798 -0.0130559237 2.2572450042 0 -2.8756411151 -1.8171959068 0.9416529829 0 -0.5584708481 1.9647662575 -0.3868121813 0 1.1437679382 0.225008904 0.3031674743 0 -2.7949724266 -2.8635711634 -0.1739221254 0 1.676716617 -0.3475468878 -0.8601313351 0 2.0112722847 0.3895810802 1.3874536155 0 -4.1236918457 -3.5894742507 -0.389923772 0 3.0062028442 -0.7557137328 -0.9374606813 0 3.3441893031 -0.0037217525 1.3396327485 0 -2.9726217451 1.9401647847 -1.0954803432 0 3.824176753 -0.5788888487 0.1707554612 0 -3.7091552653 3.2848217399 0.3422660394 0 -0.7571857668 -1.806139721 1.3790672102 0 -2.5752481135 0.4669942404 2.3234466376 0 -1.2899593731 -0.3778823064 3.2394657299 0 -3.6475823893 -1.074842589 0.7085787287 0 -3.1671049526 -2.2989036774 1.8828902242 0 -0.2803048185 1.8067728214 -1.4268106443 0 0.0542859744 2.763872418 0.0269612309 0 -2.0110909756 -3.5905713858 0.0703941084 0 -2.486154372 -2.3739192786 -1.103438517 0 1.6239347794 0.8335430616 2.2942770139 0 -4.4413438626 -4.1121759494 0.5188609924 0 -4.9173264615 -2.8856019231 -0.6625908806 0 -4.0464347571 -4.3307712638 -1.191161912 0 3.3904546425 -1.2024281072 -1.8443136752 0 3.9903366577 0.1333249881 2.1971044614 0 -2.8435501151 1.2338919491 -1.8999007453 0 -4.3851645136 3.9021462819 0.9142881206 Gaussian 16 18-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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7124,-.5975,-2.32;5.5053,-1.098,.08;-1.2202,-.3161,.0117;-.6262,.9509,1.7982;-1.9479,2.3808,-.3425;-2.4136,3.2476,.5971;-4.1069,2.4951,-.6944;-.3197,.6821,.4327;-1.5676,-1.0927,1.182;-1.5939,-.0131,2.2572;-2.8756,-1.8172,.9417;-.5585,1.9648,-.3868;1.1438,.225,.3032;-2.795,-2.8636,-.1739;1.6767,-.3475,-.8601;2.0113,.3896,1.3875;-4.1237,-3.5895,-.3899;3.0062,-.7557,-.9375;3.3442,-.0037,1.3396;-2.9726,1.9402,-1.0955;3.8242,-.5789,.1708;-3.7092,3.2848,.3423;-.7572,-1.8061,1.3791;-2.5752,.467,2.3234;-1.29,-.3779,3.2395;-3.6476,-1.0748,.7086;-3.1671,-2.2989,1.8829;-.2803,1.8068,-1.4268;.0543,2.7639,.027;-2.0111,-3.5906,.0704;-2.4862,-2.3739,-1.1034;1.6239,.8335,2.2943;-4.4413,-4.1122,.5189;-4.9173,-2.8856,-.6626;-4.0464,-4.3308,-1.1912;3.3905,-1.2024,-1.8443;3.9903,.1333,2.1971;-2.8436,1.2339,-1.8999;-4.3852,3.9021,.9143; 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 CONF18 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 2146.7823855635 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 -0.0460827241 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.383518 0.000000 3.041575 6.771111 0.000000 4.598810 6.689182 2.269263 0.000000 4.456178 8.235828 2.815664 2.893711 0.000000 5.750348 9.047664 3.803560 3.148377 1.360594 0.000000 5.952464 10.290901 4.090739 4.551076 2.190494 2.258628 0.000000 3.206270 6.101050 1.408804 1.425030 2.477347 3.315636 4.347428 0.000000 4.208053 7.158229 1.446810 2.332858 3.812254 4.460500 4.779176 2.295395 0.000000 5.158674 7.504341 2.296490 1.440965 3.551676 3.749714 4.617179 2.331508 1.523962 0.000000 5.000014 8.455724 2.420439 3.668244 4.486947 5.097527 4.773724 3.610933 1.514457 2.574616 0.000000 3.452205 6.809333 2.408125 2.409671 1.450997 2.460757 3.600970 1.540690 3.581532 3.460472 4.630047 0.000000 2.782784 4.563187 2.442571 2.427921 3.823908 4.677355 5.806687 1.538621 3.140105 3.371905 4.553451 2.529910 0.000000 4.694925 8.489738 3.000657 4.810716 5.314980 6.171446 5.541404 4.366613 2.545763 3.934293 1.531638 5.325421 5.027983 0.000000 1.767425 4.013060 3.025443 3.749137 4.566078 5.637338 6.446536 2.591747 3.905277 4.530633 5.111776 3.250675 1.401827 5.176607 0.000000 4.050561 4.016248 3.582338 2.727665 4.757336 5.326618 6.796987 2.535820 3.879156 3.730373 5.380569 3.497543 1.398329 6.010065 2.388917 0.000000 6.005390 9.957163 4.393915 6.134758 6.354541 7.116504 6.092193 5.778768 3.903631 5.118426 2.543953 6.600030 6.540397 1.529407 6.661526 7.525273 0.000000 2.682950 2.719849 4.353939 4.857027 5.893562 6.910573 7.824480 3.873769 5.052278 5.649631 6.265293 4.517867 2.443284 6.219300 1.392880 2.776115 7.691904 0.000000 4.546679 2.730263 4.763898 4.109228 6.043266 6.653953 8.117863 3.836236 5.033554 5.022599 6.491022 4.699608 2.443037 6.939661 2.781662 1.390554 8.462756 2.421752 0.000000 4.638810 9.082200 3.063908 3.854514 1.345819 2.210579 1.324870 3.310008 4.044604 4.117864 4.275170 2.516136 4.673611 4.894559 5.187038 5.780006 5.692072 6.560417 7.043477 0.000000 3.985945 1.761737 5.053734 4.979438 6.506863 7.330355 8.549813 4.339373 5.509823 5.833422 6.856766 5.097908 2.801495 7.010828 2.393289 2.388496 8.517429 1.388701 1.388337 7.358359 0.000000 6.458355 10.207009 4.389843 4.131722 2.094862 1.320880 1.362578 4.274436 4.945058 4.360916 5.204286 3.492981 5.737146 6.237381 6.606624 6.496009 6.925597 7.941011 7.845950 2.101832 8.468103 0.000000 4.159784 6.434856 2.074676 2.791814 4.680987 5.375500 5.832691 2.697896 1.097598 2.164805 2.163170 4.168639 2.982742 2.771734 3.614607 3.533500 4.200354 4.542333 4.480128 5.006630 4.894389 5.975531 0.000000 5.788233 8.530936 2.791678 2.075774 3.341178 3.276972 3.945455 2.951094 2.179631 1.094504 2.686469 3.695432 4.239241 4.168668 5.373811 4.681693 5.120058 6.578839 6.019070 3.743955 6.832319 3.626427 3.060121 0.000000 5.913182 7.528341 3.229098 2.069706 4.568753 4.624862 5.627120 3.153275 2.195747 1.090970 3.141012 4.378695 3.861134 4.482737 5.060512 3.862264 5.613985 6.003872 5.022419 5.195811 5.967560 5.259437 2.405171 1.790216 0.000000 5.330067 9.174430 2.636937 3.797309 3.991873 4.496551 3.863127 3.773360 2.133214 2.782715 1.096041 4.470091 4.981065 2.169171 5.598033 5.884560 2.785096 6.861789 7.101437 3.577775 7.507490 4.375460 3.055936 2.476885 3.528389 0.000000 5.967389 8.938828 3.350106 4.126100 5.323367 5.743281 5.523410 4.370095 2.122406 2.800057 1.096778 5.489572 5.239206 2.165135 5.898692 5.855681 2.783220 6.960283 6.925312 5.184421 7.400532 5.817674 2.510849 2.862617 3.009036 1.763006 0.000000 2.750250 6.646851 2.731182 3.354474 2.070234 3.274622 3.956352 2.173493 4.107273 4.313872 5.047627 1.088088 2.742770 5.450266 2.965156 3.896132 6.705687 4.196062 4.905921 2.715906 5.009029 4.131740 4.599294 4.596325 5.250358 4.919568 6.012014 0.000000 4.152161 6.680546 3.333287 2.624301 2.071678 2.578677 4.231768 2.153607 4.340225 3.924526 5.514283 1.088692 2.776525 6.310844 3.619412 3.364223 7.615399 4.693763 4.495125 3.331747 5.040516 3.812387 4.834427 4.178988 4.690182 5.376259 6.281205 1.772412 0.000000 4.699983 7.918881 3.369140 5.052550 5.985922 6.870265 6.481698 4.609594 2.769800 4.213669 2.156710 5.760288 4.956407 1.096672 4.998301 5.809963 2.162169 5.850250 6.569283 5.733485 6.567393 7.087197 2.543443 4.675292 4.569947 3.068269 2.507970 5.862471 6.681813 0.000000 3.855686 8.178703 2.660977 4.788863 4.845175 5.873575 5.147927 4.048823 2.776398 4.202862 2.155003 4.801428 4.680738 1.095047 4.636257 5.836808 2.160603 5.728187 6.751247 4.341432 6.683261 5.967172 3.078074 4.452221 4.927054 2.513945 3.063900 4.737988 5.841964 1.756078 0.000000 4.916384 4.868116 3.823736 2.307189 4.701512 5.001024 6.673471 2.695544 3.890195 3.327514 5.394645 3.637417 2.136678 6.267966 3.368687 1.081416 7.733255 3.857529 2.138138 5.817508 3.368289 6.185545 3.670868 4.215252 3.294194 5.826257 5.738948 4.291829 3.366109 6.142626 6.222951 0.000000 6.853687 10.402547 5.004307 6.467365 7.008399 7.634442 6.726054 6.323077 4.220825 5.285157 2.810180 7.268162 7.074685 2.179335 7.314692 7.915587 1.095450 8.297751 8.841244 6.433822 8.995784 7.435244 4.430663 5.263805 5.592662 3.145067 2.602348 7.492252 8.229987 2.525732 3.078337 8.024951 0.000000 6.298889 10.600816 4.552546 6.260018 6.054318 6.743289 5.441471 5.921747 4.223442 5.274689 2.807769 6.527001 6.880803 2.177997 7.068391 7.933157 1.095281 8.209403 8.975900 5.220852 9.079057 6.367381 4.758191 5.063759 5.888336 2.602154 3.144354 6.641113 7.557048 3.079035 2.523245 8.084751 1.768296 0.000000 6.152871 10.163742 5.054902 6.966365 7.082998 7.955888 6.844169 6.454081 4.718214 6.045599 3.498245 7.242007 7.065859 2.180278 6.980696 8.101037 1.094291 7.911074 8.930263 6.362929 8.824849 7.775758 4.878422 6.126615 6.546293 3.790669 3.788338 7.204770 8.284546 2.506401 2.504284 8.424459 1.768591 1.768150 0.000000 2.786460 2.861149 5.048631 5.834225 6.602434 7.710423 8.438224 4.743551 5.809741 6.563601 6.885020 5.267774 3.420066 6.618845 2.153215 3.857584 8.017209 1.081474 3.402433 7.136202 2.153467 8.678767 5.287492 7.466378 6.959236 7.487824 7.622066 4.764879 5.510284 6.208545 6.037866 4.938998 8.682643 8.558550 8.094471 0.000000 5.628837 2.879813 5.668135 4.705342 6.838327 7.298611 8.916480 4.689390 5.781400 5.586446 7.247230 5.542784 3.420286 7.787398 3.864035 2.153578 9.294590 3.403587 1.082380 7.911294 2.154286 8.523763 5.193234 6.575272 5.406420 7.874845 7.565939 5.845645 5.207859 7.376140 7.689265 2.469738 9.588223 9.830475 9.797867 4.298506 0.000000 4.021835 8.891572 2.948212 4.321134 2.131437 3.236482 2.153999 3.480727 4.066787 4.516464 4.169484 2.836406 4.665840 4.446410 4.900498 5.923585 5.213795 6.253354 7.093263 1.078227 7.213347 3.159572 4.934201 4.300788 5.605760 3.575037 5.186024 2.668751 3.801459 5.277357 3.711925 6.140833 6.081430 4.775114 5.737135 6.693397 8.043551 0.000000 7.529459 11.113850 5.350247 4.860097 3.136028 2.101433 2.155291 5.208522 5.740929 4.992362 5.915259 4.482174 6.668126 7.034760 7.612809 7.312756 7.608792 8.930674 8.670619 3.143854 9.382207 1.079485 6.779585 4.130593 5.771082 5.035550 6.393347 5.169256 4.668162 7.905011 6.860500 6.886942 8.024268 6.988796 8.504622 9.701898 9.273546 4.173226 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0158,.6514,-2.3;-5.7779,.0601,.1404;.9753,.5319,-.0038;.6529,-.9693,1.6671;2.1763,-1.9461,-.5909;2.8084,-2.7895,.2695;4.3136,-1.6328,-.9542;.2792,-.6464,.3304;1.1952,1.2569,1.2288;1.4363,.1131,2.2066;2.3448,2.2265,1.0504;.7338,-1.7894,-.5973;-1.2451,-.4557,.2428;2.0556,3.3312,.0296;-1.8933,.1061,-.866;-2.0493,-.8678,1.3099;3.2258,4.3038,-.1245;-3.2761,.2689,-.906;-3.4323,-.7226,1.298;3.0905,-1.263,-1.3043;-4.029,-.1481,.1838;4.0844,-2.567,.0108;.2717,1.7905,1.4879;2.4897,-.1829,2.2298;1.0878,.3315,3.2171;3.2351,1.6606,.753;2.5596,2.6718,2.0294;.4138,-1.5974,-1.6194;.2842,-2.7194,-.2534;1.1566,3.8789,.3369;1.8254,2.8738,-.9384;-1.5721,-1.3085,2.1744;3.4583,4.7968,.8257;4.1297,3.7829,-.4581;3.001,5.0836,-.8585;-3.7508,.713,-1.7703;-4.0278,-1.0479,2.1412;2.8211,-.5267,-2.0444;4.8713,-3.0964,.5264; 0.3558939 0.1465901 0.1286731 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= 1.04D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 5.09D-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 -1817.27755944505 -1817.34339038460 -0.065830939556 -1817.34330449791 0.000085886693 -1817.34385302808 -0.000548530175 -1817.34388973458 -0.000036706493 -1817.34389402206 -0.000004287481 -1817.34389450868 -0.000000486618 -1817.34389454280 -0.000000034119 -1817.34389454828 -0.000000005483 -1817.34389454871 -0.000000000433 -1817.34389454844 0.000000000271 -1817.34389454848 -0.000000000045 -1817.34389455 12 1.811019577312e+03 -8.569509981574e+03 2.794415702986e+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. PT38935.300S 2021-09-18T08:44:42.000 -101.56299 -101.56121 -19.14426 -19.14165 -14.40441 -14.34340 -14.31207 -10.30141 -10.25549 -10.25089 -10.23883 -10.22650 -10.22243 -10.22054 -10.21877 -10.20700 -10.20063 -10.19415 -10.19362 -10.16486 -10.15978 -10.15050 -9.47770 -9.47623 -7.24151 -7.24010 -7.23299 -7.23258 -7.23154 -7.23091 -1.10609 -1.08233 -1.00714 -0.91574 -0.91026 -0.88005 -0.85212 -0.83765 -0.81407 -0.78086 -0.75903 -0.74397 -0.73054 -0.68411 -0.64930 -0.63272 -0.62983 -0.61355 -0.60403 -0.59287 -0.57931 -0.54748 -0.53723 -0.52008 -0.50575 -0.49841 -0.48525 -0.47164 -0.46019 -0.45805 -0.45091 -0.44566 -0.44168 -0.43244 -0.42675 -0.42365 -0.41250 -0.41064 -0.39981 -0.39151 -0.38292 -0.37530 -0.37323 -0.36937 -0.35711 -0.34230 -0.34032 -0.33280 -0.32921 -0.32636 -0.32274 -0.32011 -0.30282 -0.29347 -0.28848 -0.28105 -0.27079 -0.27011 -0.25867 -0.04138 -0.03852 -0.01441 -0.00832 0.00172 0.00928 0.01298 0.01743 0.02085 0.02688 0.02934 0.03210 0.03525 0.03906 0.03914 0.04879 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1.01595 1.02376 1.02939 1.03516 1.03917 1.04108 1.04896 1.06088 1.06806 1.07115 1.07999 1.08361 1.08558 1.09101 1.09542 1.09887 1.10210 1.10540 1.11016 1.11604 1.12454 1.12810 1.13330 1.14151 1.14329 1.14363 1.14981 1.15295 1.15887 1.16325 1.16843 1.17306 1.17509 1.18205 1.19031 1.19136 1.19571 1.20083 1.20230 1.20631 1.21064 1.22066 1.22205 1.22423 1.22797 1.23368 1.23991 1.24239 1.24611 1.24736 1.25377 1.25996 1.26305 1.26716 1.27103 1.27700 1.27803 1.28377 1.28850 1.29542 1.30263 1.30423 1.30718 1.31257 1.31294 1.31531 1.32057 1.32906 1.33484 1.33764 1.34173 1.34557 1.35465 1.35851 1.36300 1.36873 1.37550 1.38151 1.38613 1.39072 1.39329 1.39768 1.40846 1.41099 1.42009 1.42868 1.43476 1.43961 1.44171 1.44853 1.44952 1.45614 1.46398 1.46972 1.47590 1.48596 1.48956 1.49645 1.50241 1.51483 1.52129 1.52557 1.52920 1.53961 1.54544 1.54871 1.55052 1.55431 1.55834 1.56174 1.57763 1.58298 1.59331 1.60228 1.61097 1.61386 1.62398 1.62479 1.62823 1.63384 1.64055 1.64327 1.65349 1.65845 1.67713 1.67973 1.68847 1.69806 1.69865 1.70634 1.70957 1.71467 1.72979 1.73492 1.74129 1.75083 1.75879 1.76574 1.77278 1.77893 1.78801 1.79431 1.80573 1.81534 1.83158 1.83511 1.85512 1.85743 1.86194 1.86987 1.87332 1.88942 1.89828 1.90559 1.90854 1.92105 1.92776 1.94079 1.94510 1.94954 1.95105 1.96598 1.97815 1.98338 1.98918 1.99871 2.01160 2.02147 2.02561 2.03781 2.05165 2.05791 2.06575 2.07903 2.08639 2.08906 2.09780 2.10161 2.10803 2.11156 2.12516 2.13452 2.13845 2.14764 2.16070 2.16447 2.17201 2.17972 2.18388 2.19392 2.20892 2.21030 2.21737 2.21940 2.22248 2.22852 2.24222 2.24991 2.25780 2.26725 2.27864 2.28533 2.29049 2.30069 2.30605 2.32167 2.33474 2.34785 2.35069 2.36347 2.36861 2.37735 2.38613 2.40360 2.40527 2.41186 2.42290 2.43812 2.45016 2.46072 2.46508 2.46903 2.47736 2.48347 2.50657 2.52919 2.54271 2.55071 2.56036 2.56641 2.58585 2.59580 2.61399 2.62437 2.65852 2.66467 2.67601 2.68384 2.70174 2.71047 2.72645 2.74059 2.75380 2.76164 2.77738 2.78729 2.79088 2.79726 2.80812 2.81540 2.82160 2.82827 2.83738 2.84627 2.85549 2.86433 2.87079 2.87704 2.88438 2.89004 2.90244 2.90661 2.90862 2.91450 2.92023 2.92754 2.93498 2.93960 2.95239 2.95676 2.96022 2.97241 2.97865 2.98881 3.00068 3.00247 3.01196 3.01891 3.03309 3.03971 3.06637 3.06835 3.07685 3.08100 3.08909 3.10185 3.10875 3.11547 3.13413 3.14378 3.14949 3.15427 3.15912 3.16515 3.17502 3.17880 3.18252 3.19318 3.19835 3.20469 3.20972 3.21446 3.22465 3.23302 3.24219 3.25042 3.25599 3.26305 3.26924 3.27179 3.27731 3.28499 3.30198 3.30990 3.31560 3.31700 3.32259 3.32369 3.33951 3.34540 3.35098 3.35834 3.36845 3.37324 3.37692 3.39208 3.40792 3.41111 3.41866 3.42372 3.42705 3.44072 3.44994 3.45649 3.47360 3.48047 3.49569 3.50250 3.50386 3.50750 3.53133 3.55762 3.56504 3.56829 3.58973 3.59441 3.60562 3.61456 3.62290 3.63108 3.63852 3.65132 3.65945 3.66013 3.67913 3.68720 3.69323 3.70021 3.70823 3.72110 3.72483 3.74084 3.74460 3.77228 3.78024 3.79952 3.80659 3.81184 3.83707 3.84442 3.85243 3.87157 3.87899 3.89451 3.89636 3.90194 3.92646 3.93559 3.95980 3.96576 3.97493 3.99868 4.00695 4.01987 4.03289 4.04137 4.04400 4.05619 4.05911 4.07931 4.08685 4.10044 4.11131 4.11871 4.12708 4.14991 4.15918 4.16672 4.17304 4.18242 4.18309 4.19631 4.21539 4.22497 4.23384 4.24772 4.25767 4.26805 4.27351 4.27448 4.30064 4.31218 4.31652 4.32216 4.32740 4.33518 4.34368 4.36034 4.36748 4.37220 4.38049 4.39140 4.40159 4.40788 4.40849 4.41991 4.43048 4.44395 4.45770 4.46080 4.47357 4.48218 4.48740 4.50493 4.50650 4.51876 4.52434 4.53329 4.54234 4.55390 4.56990 4.57944 4.58857 4.60662 4.61108 4.61465 4.61835 4.62636 4.64047 4.65076 4.66987 4.68010 4.69515 4.70103 4.71960 4.73739 4.74894 4.77129 4.78343 4.80288 4.80816 4.82891 4.86409 4.88100 4.88836 4.89864 4.91077 4.93249 4.94427 4.95999 4.97500 4.99416 5.02016 5.03190 5.06446 5.10879 5.12177 5.14694 5.15016 5.19645 5.21560 5.23623 5.24043 5.26237 5.26654 5.27104 5.29087 5.29360 5.33454 5.34942 5.38546 5.42024 5.42906 5.44754 5.46819 5.48412 5.49928 5.52815 5.53966 5.55899 5.57436 5.58480 5.61532 5.65188 5.66628 5.71527 5.71846 5.74922 5.75959 5.76933 5.78666 5.79949 5.80318 5.81032 5.82356 5.84400 5.85894 5.86173 5.88168 5.89242 5.92104 5.93923 5.95787 5.97806 6.01144 6.05281 6.08313 6.13487 6.15685 6.18037 6.21677 6.24867 6.42369 6.49211 6.51579 6.55819 6.57574 6.68594 6.74707 7.09383 7.11751 7.15131 7.17838 7.18322 7.18995 7.19179 7.20476 7.24393 7.26328 7.27196 7.27911 7.29713 7.30208 7.33109 7.34707 7.36164 7.37284 7.38153 7.39521 7.40677 7.41549 7.43197 7.43463 7.44442 7.46490 7.48637 7.51243 7.52630 7.57826 7.59832 7.61551 7.62113 7.63599 7.68192 7.71803 7.73580 7.75155 7.79776 7.81774 7.82707 7.84657 7.85702 7.89638 7.89988 7.91331 7.94163 7.96203 7.96626 7.97470 7.98015 8.01726 8.03735 8.06377 8.08523 8.13175 8.17856 8.20333 8.25246 8.26448 8.27848 8.29997 8.32404 8.33569 8.39515 8.41435 8.43209 8.46140 8.53723 8.67183 8.69141 8.77439 8.80677 8.87409 9.35316 10.02520 10.10517 10.18958 10.44845 10.49784 10.53763 10.55446 10.58218 10.67214 10.71356 10.79445 10.91483 10.98356 11.09278 11.28503 11.49237 12.29417 14.52604 14.54669 14.57224 14.61685 14.64972 14.68360 14.92090 14.96606 15.04628 15.32023 23.99873 24.27759 24.38902 24.43980 24.47322 24.52061 24.52701 24.59859 24.91562 24.94378 24.98858 25.15150 25.33405 25.39152 25.77156 26.02622 26.25500 27.07949 27.29840 28.09602 28.47447 36.18688 36.22272 36.33331 50.36993 50.37773 216.03301 216.13803 1-A. Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.599555 -0.341197 -0.530753 -0.738476 -0.385194 -0.600308 -0.938266 1.081647 0.309923 -0.311337 -0.443550 -0.271709 0.618168 -0.168024 0.882317 -0.209526 -0.632841 -1.106946 -0.755964 0.411733 1.218083 0.500764 0.157766 0.181742 0.176414 0.189960 0.153975 0.209891 0.187525 0.162217 0.170331 0.180687 0.154038 0.157271 0.145505 0.166577 0.168657 0.251783 0.196670 -0.00000 -2.3185 2.4520 2.0372 3.9419 -167.5671 -147.2643 -136.4685 10.4254 4.6666 4.0100 -17.1338 3.1690 13.9648 10.4254 4.6666 4.0100 -43.0843 23.3191 13.1996 -11.3049 16.7226 44.1811 -8.5247 8.0952 -0.8618 4.9689 -8394.1941 -2886.5047 -1270.3263 8.4214 245.9561 8.0807 18.2027 -0.6990 -6.2949 -1748.6340 -1465.9172 -691.4045 -106.3679 22.1744 38.5493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ03 PAULAPLA 2021-09-18T00:00:00.000 0 Single Point propiconazole_RS CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3438945 RMSD=5.856e-09 Dipole=0.7210773,-1.1805255,0.7010936 Quadrupole=-9.4510616,-0.4588599,9.9099214,10.2487484,-3.0562709,-3.2504229 PG=C01 [X(C15H17Cl2N3O2)] 0 0.712372826 -0.5975151061 -2.3200444777 0 5.5052580359 -1.0979655784 0.0799701286 0 -1.22021373 -0.3160978717 0.0117124178 0 -0.6262207733 0.9509317577 1.7981506621 0 -1.9478523337 2.3807572206 -0.342515995 0 -2.4136151596 3.2476406492 0.5970556169 0 -4.1068674675 2.4950807365 -0.6944368466 0 -0.3196534629 0.6821485632 0.4326905798 0 -1.5676344095 -1.0926646762 1.1819699523 0 -1.5938672798 -0.0130559237 2.2572450042 0 -2.8756411151 -1.8171959068 0.9416529829 0 -0.5584708481 1.9647662575 -0.3868121813 0 1.1437679382 0.225008904 0.3031674743 0 -2.7949724266 -2.8635711634 -0.1739221254 0 1.676716617 -0.3475468878 -0.8601313351 0 2.0112722847 0.3895810802 1.3874536155 0 -4.1236918457 -3.5894742507 -0.389923772 0 3.0062028442 -0.7557137328 -0.9374606813 0 3.3441893031 -0.0037217525 1.3396327485 0 -2.9726217451 1.9401647847 -1.0954803432 0 3.824176753 -0.5788888487 0.1707554612 0 -3.7091552653 3.2848217399 0.3422660394 0 -0.7571857668 -1.806139721 1.3790672102 0 -2.5752481135 0.4669942404 2.3234466376 0 -1.2899593731 -0.3778823064 3.2394657299 0 -3.6475823893 -1.074842589 0.7085787287 0 -3.1671049526 -2.2989036774 1.8828902242 0 -0.2803048185 1.8067728214 -1.4268106443 0 0.0542859744 2.763872418 0.0269612309 0 -2.0110909756 -3.5905713858 0.0703941084 0 -2.486154372 -2.3739192786 -1.103438517 0 1.6239347794 0.8335430616 2.2942770139 0 -4.4413438626 -4.1121759494 0.5188609924 0 -4.9173264615 -2.8856019231 -0.6625908806 0 -4.0464347571 -4.3307712638 -1.191161912 0 3.3904546425 -1.2024281072 -1.8443136752 0 3.9903366577 0.1333249881 2.1971044614 0 -2.8435501151 1.2338919491 -1.8999007453 0 -4.3851645136 3.9021462819 0.9142881206