Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RR CONF77 octanol EM64L-G16RevC.01 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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:2.4356,-.6032,-1.8753;.6532,-5.3922,-.3718;-.9655,.9666,.6483;.2205,1.2563,-1.2267;1.2444,2.6018,1.072;.6876,3.0719,2.1901;1.1565,4.7496,.786;.2359,.6316,.0194;-1.8532,1.5753,-.2906;-1.1362,1.3498,-1.6132;-3.237,.9683,-.2212;1.3979,1.1888,.8486;.3603,-.887,-.1099;-3.9488,1.2003,1.1051;1.3061,-1.5092,-.924;-.4798,-1.7135,.6309;-5.3482,.6057,1.1183;1.4021,-2.8904,-1.0114;-.4063,-3.0942,.564;1.5114,3.6119,.2405;.5385,-3.6719,-.2647;.6588,4.361,1.9766;-1.9111,2.6472,-.0659;-1.4728,.4295,-2.107;-1.248,2.1778,-2.3115;-3.175,-.104,-.4358;-3.8278,1.41,-1.031;2.3506,1.0033,.3551;1.4293,.6967,1.819;-4.0054,2.2749,1.303;-3.3632,.7699,1.9215;-1.2187,-1.271,1.2831;-5.85,.7871,2.0698;-5.9718,1.0352,.3316;-5.3229,-.4748,.9629;2.1421,-3.3457,-1.655;-1.0797,-3.7031,1.151;1.9663,3.4758,-.7274;.2686,5.0505,2.7094; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2639440/Gau-2499.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2639440/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF77/ #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_RR CONF77 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 1.7324 1.7274 1.3969 1.4283 1.394 1.4138 1.3346 1.4387 1.3353 1.307 1.3107 1.3477 1.5324 1.5292 1.5212 1.5127 1.0967 1.0973 1.0889 1.523 1.0953 1.0955 1.0888 1.0885 1.3945 1.3919 1.5205 1.0942 1.0931 1.3873 1.3843 1.0804 1.0909 1.0919 1.0919 1.3835 1.0813 1.3832 1.0812 1.0781 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.9253 106.5351 121.3717 109.7944 128.6714 102.6918 102.5549 106.5862 108.7471 110.2559 109.2125 111.7351 110.1974 102.4408 111.5501 108.3397 114.3028 110.3604 109.544 102.9696 111.2216 108.9134 111.7767 113.3548 108.5179 113.9793 109.4 107.3136 110.2551 109.2842 106.2855 111.1169 109.3359 107.9771 110.8734 109.8661 107.5606 123.2015 119.7075 117.0767 112.2182 109.3459 109.8767 109.5696 109.429 106.2218 121.9722 116.1654 121.8611 122.3064 119.3965 118.2971 111.4626 111.447 111.373 107.4718 107.415 107.4512 119.0299 120.2667 120.7034 118.805 120.1618 121.0332 110.0786 123.2224 126.6942 119.1885 119.8958 120.9154 114.8766 121.8136 123.3089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11.5554 129.1806 -109.8965 9.3812 132.0821 -107.2654 -29.5292 -146.8466 90.9771 34.5534 -85.303 155.146 -176.3197 -0.5717 95.5799 -141.7156 -24.9706 -79.2937 43.4108 160.1558 0.6326 179.8791 175.9818 -4.7716 0.3435 -179.3161 -0.3873 -179.6012 0.0192 179.6731 -54.4928 -176.3056 64.9356 61.452 -60.3608 -179.1196 -175.4516 62.7356 -56.0232 166.6224 -14.7942 48.2837 -133.1329 -73.3258 105.2577 -26.3641 93.1084 -143.8645 -147.1841 -27.7116 95.3154 88.822 -151.7055 -28.6784 64.4652 -59.4765 -174.3862 -179.9098 56.1486 -58.7612 -55.48 -179.4216 65.6686 178.5022 56.7074 -59.5091 -58.0182 -179.8131 63.9705 58.4557 -63.3391 -179.5555 -0.1448 179.422 -178.763 0.8038 -179.4375 0.6048 -0.7687 179.2736 -179.4579 -59.388 60.5948 -57.7909 62.279 -177.7382 58.2987 178.3686 -61.6487 179.2832 -0.7235 -0.3074 179.6859 0.2337 -179.6817 -179.8081 0.2764 179.9343 -0.2652 -0.059 179.7415 -179.8991 0.3018 0.0156 -179.7835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2156.9989692639 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.86D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.36D-07 NBFU= 599 Berny optimization. local minimum Step number 13 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00443 0.00465 0.00493 0.00540 0.00592 0.00843 0.01547 0.01605 0.01834 0.02188 0.02247 0.02262 0.02278 0.02300 0.02303 0.02309 0.02642 0.02659 0.03289 0.03538 0.03605 0.03642 0.04116 0.04533 0.04773 0.04849 0.04913 0.05054 0.05153 0.05557 0.05583 0.05607 0.05784 0.06960 0.08075 0.08367 0.08563 0.09102 0.09583 0.10467 0.11092 0.11116 0.12212 0.12349 0.12912 0.14802 0.15668 0.15926 0.15995 0.16000 0.16000 0.16001 0.16008 0.16039 0.16600 0.19421 0.20488 0.21730 0.21957 0.22319 0.22514 0.23263 0.23724 0.24386 0.24646 0.24947 0.25051 0.26234 0.27325 0.29780 0.30137 0.30299 0.30625 0.31383 0.32409 0.32837 0.33956 0.34058 0.34207 0.34227 0.34348 0.34487 0.34592 0.34626 0.34726 0.34895 0.34976 0.35078 0.35499 0.35831 0.35853 0.36085 0.36231 0.36363 0.38618 0.40358 0.40481 0.41687 0.43597 0.45440 0.45874 0.47941 0.48387 0.49075 0.51391 0.53676 0.55586 0.57356 0.60938 0.63428 -6.46498330e-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 3.33964 3.32889 2.67918 2.74663 2.67513 2.71206 2.57091 2.74232 2.54332 2.49590 2.50391 2.57479 2.91041 2.90955 2.88120 2.86733 2.07023 2.07184 2.05791 2.89344 2.07153 2.07389 2.05645 2.05707 2.64877 2.64268 2.89041 2.07219 2.06956 2.63251 2.62733 2.04314 2.06787 2.07014 2.07006 2.62404 2.04398 2.62379 2.04546 2.03772 2.03991 1.91359 1.85517 2.12802 1.91165 2.24076 1.79337 1.79604 1.85660 1.89918 1.92184 1.90466 1.95233 1.92729 1.78612 1.92883 1.87239 2.00874 1.92651 1.93191 1.79661 1.92444 1.88545 1.94835 1.98454 1.91965 1.98203 1.89554 1.87839 1.92244 1.91401 1.86748 1.94990 1.89524 1.88951 1.92425 1.90057 1.90358 2.16074 2.07893 2.04341 1.96274 1.90450 1.90555 1.91542 1.91505 1.85757 2.13660 2.01849 2.12810 2.13539 2.06674 2.08103 1.94337 1.94014 1.93909 1.88028 1.87984 1.87823 2.07210 2.10239 2.10870 2.06863 2.10496 2.10960 1.92322 2.14232 2.21765 2.07528 2.08927 2.11863 2.00047 2.12693 2.15576 0.16277 2.21263 -1.95593 0.21485 2.36242 -1.81308 -0.50311 -2.54933 1.59599 0.62640 -1.45421 2.73073 -3.07587 -0.00780 1.62316 -2.53405 -0.46953 -1.43000 0.69597 2.76050 0.00871 -3.13343 3.07069 -0.07145 0.00457 -3.13031 -0.00548 3.13669 0.00042 3.13518 -1.04011 3.13390 1.04606 0.97898 -1.13019 3.06515 3.13180 1.02263 -1.06521 2.92800 -0.22965 0.86744 -2.29022 -1.25746 1.86807 -0.50434 1.55957 -2.53931 -2.59702 -0.53311 1.65120 1.48412 -2.73515 -0.55085 1.11609 -1.02908 -3.04505 3.12818 0.98300 -1.03297 -0.95574 -3.10091 1.16630 -3.13999 1.01357 -1.01010 -1.00968 -3.13930 1.12021 1.04115 -1.08847 -3.11214 0.00032 3.14155 -3.12551 0.01572 -3.13837 0.00897 -0.01177 3.13558 -3.14010 -1.04345 1.04771 -1.01668 1.07997 -3.11205 1.01859 3.11524 -1.07678 3.13247 -0.00963 -0.00878 3.13230 0.00097 -3.13813 3.13677 -0.00234 3.14055 -0.00278 -0.00053 3.13932 -3.13676 0.00659 0.00234 -3.13750 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00006 -0.00002 0.00004 -0.00001 0.00003 0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00004 -0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00029 0.00022 0.00023 -0.00029 -0.00029 -0.00031 -0.00015 -0.00008 -0.00008 -0.00003 -0.00004 -0.00002 -0.00003 -0.00006 0.00008 0.00006 0.00006 0.00012 0.00010 0.00010 -0.00001 0.00002 -0.00005 -0.00003 0.00011 -0.00000 0.00007 0.00005 -0.00012 0.00000 0.00014 0.00016 0.00018 0.00008 0.00009 0.00011 0.00010 0.00012 0.00014 0.00009 0.00007 0.00006 0.00004 0.00007 0.00005 0.00019 0.00019 0.00017 0.00016 0.00016 0.00014 0.00018 0.00018 0.00016 0.00006 0.00006 0.00007 0.00010 0.00010 0.00011 0.00009 0.00008 0.00010 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 0.00001 0.00004 0.00003 0.00001 -0.00000 -0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00004 0.00005 -0.00003 -0.00004 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00004 0.00005 -0.00002 0.00000 0.00002 0.00005 0.00004 -0.00001 -0.00005 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00025 0.00019 0.00022 -0.00030 -0.00031 -0.00034 -0.00007 -0.00000 -0.00002 -0.00012 -0.00016 -0.00014 -0.00001 -0.00006 -0.00010 -0.00011 -0.00013 -0.00004 -0.00005 -0.00007 0.00001 -0.00000 -0.00005 -0.00006 0.00009 0.00000 0.00004 0.00006 -0.00009 0.00000 0.00011 0.00014 0.00016 0.00006 0.00009 0.00011 0.00006 0.00009 0.00011 0.00007 0.00009 0.00006 0.00007 0.00007 0.00008 0.00025 0.00026 0.00024 0.00019 0.00020 0.00018 0.00026 0.00027 0.00026 0.00011 0.00010 0.00011 0.00017 0.00016 0.00017 0.00012 0.00011 0.00012 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00003 0.00001 0.00002 0.00002 0.00002 0.00004 0.00003 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 3.33968 3.32894 2.67915 2.74659 2.67516 2.71208 2.57092 2.74232 2.54330 2.49588 2.50390 2.57478 2.91040 2.90955 2.88121 2.86735 2.07024 2.07183 2.05791 2.89345 2.07153 2.07389 2.05644 2.05708 2.64878 2.64270 2.89041 2.07219 2.06956 2.63252 2.62733 2.04314 2.06787 2.07014 2.07006 2.62404 2.04397 2.62378 2.04545 2.03772 2.03991 1.91362 1.85518 2.12801 1.91164 2.24077 1.79336 1.79604 1.85659 1.89913 1.92189 1.90464 1.95233 1.92731 1.78617 1.92887 1.87238 2.00869 1.92652 1.93187 1.79664 1.92443 1.88545 1.94838 1.98451 1.91963 1.98205 1.89554 1.87838 1.92244 1.91401 1.86748 1.94989 1.89523 1.88955 1.92426 1.90058 1.90355 2.16076 2.07893 2.04339 1.96274 1.90449 1.90555 1.91542 1.91505 1.85757 2.13660 2.01846 2.12813 2.13540 2.06674 2.08103 1.94339 1.94013 1.93910 1.88028 1.87984 1.87822 2.07207 2.10241 2.10870 2.06862 2.10496 2.10960 1.92322 2.14233 2.21764 2.07527 2.08926 2.11865 2.00048 2.12693 2.15576 0.16302 2.21282 -1.95571 0.21455 2.36211 -1.81342 -0.50319 -2.54933 1.59598 0.62628 -1.45436 2.73060 -3.07588 -0.00786 1.62306 -2.53417 -0.46966 -1.43004 0.69593 2.76043 0.00872 -3.13343 3.07064 -0.07152 0.00466 -3.13031 -0.00543 3.13675 0.00033 3.13518 -1.04000 3.13404 1.04622 0.97904 -1.13011 3.06526 3.13186 1.02272 -1.06510 2.92808 -0.22957 0.86749 -2.29015 -1.25739 1.86815 -0.50409 1.55983 -2.53907 -2.59683 -0.53290 1.65138 1.48439 -2.73487 -0.55059 1.11620 -1.02898 -3.04495 3.12834 0.98316 -1.03280 -0.95562 -3.10080 1.16642 -3.13999 1.01357 -1.01010 -1.00967 -3.13929 1.12023 1.04115 -1.08847 -3.11214 0.00033 3.14155 -3.12552 0.01571 -3.13839 0.00893 -0.01178 3.13554 -3.14008 -1.04344 1.04772 -1.01667 1.07997 -3.11205 1.01860 3.11524 -1.07678 3.13248 -0.00961 -0.00877 3.13233 0.00100 -3.13812 3.13681 -0.00230 3.14055 -0.00278 -0.00054 3.13931 -3.13678 0.00657 0.00232 -3.13751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001104 0.000220 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.123582e-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 1.7673 1.7616 1.4178 1.4535 1.4156 1.4352 1.3605 1.4512 1.3459 1.3208 1.325 1.3625 1.5401 1.5397 1.5247 1.5173 1.0955 1.0964 1.089 1.5311 1.0962 1.0975 1.0882 1.0886 1.4017 1.3984 1.5295 1.0966 1.0952 1.3931 1.3903 1.0812 1.0943 1.0955 1.0954 1.3886 1.0816 1.3885 1.0824 1.0783 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 39 109.6406 106.2936 121.9263 109.5293 128.3863 102.7523 102.9055 106.3754 108.8148 110.1131 109.1288 111.8604 110.4257 102.337 110.5138 107.2803 115.0921 110.3809 110.69 102.9384 110.2624 108.0281 111.6322 113.7058 109.9878 113.562 108.6065 107.624 110.1477 109.6649 106.9988 111.7213 108.5895 108.2611 110.2512 108.8949 109.0671 123.8012 119.1137 117.079 112.4566 109.1197 109.1798 109.7456 109.724 106.4309 122.418 115.6508 121.9312 122.349 118.4157 119.2345 111.3472 111.1617 111.1017 107.7323 107.707 107.6146 118.7225 120.4581 120.8194 118.5237 120.6052 120.8709 110.1922 122.7459 127.0619 118.9045 119.7066 121.3888 114.6185 121.8643 123.516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0462202328 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:1.5133,-2.662,1.1299;5.5425,.4586,-.6021;-1.1294,.8132,-.3111;-.8515,-.7472,1.3118;-2.3986,-1.6942,-.8702;-3.2785,-1.0359,-1.6723;-4.3801,-2.2914,-.1524;-.4691,-.4041,-.0073;-1.7492,1.3459,.8908;-1.124,.4898,1.9866;-1.486,2.8356,1.0092;-.9653,-1.4936,-.9761;1.055,-.2257,-.1343;-2.1136,3.6595,-.1184;1.9909,-1.1586,.3332;1.556,.9171,-.7656;-1.831,5.1559,.0244;3.3626,-.9574,.1975;2.9188,1.1445,-.9203;-3.0752,-2.4302,.0309;3.8088,.1985,-.4294;-4.4495,-1.429,-1.2049;-2.8241,1.1474,.818;-.1931,.9305,2.3622;-1.7977,.2799,2.8161;-.4022,2.9981,1.0375;-1.8856,3.1678,1.9758;-.4665,-2.4382,-.7682;-.7381,-1.1885,-1.9961;-3.1963,3.4864,-.13;-1.7323,3.3016,-1.0807;.8529,1.6484,-1.1396;-2.2885,5.7271,-.7891;-2.2269,5.5448,.9689;-.7543,5.3573,.0084;4.0641,-1.6892,.5747;3.2758,2.0409,-1.4109;-2.5843,-3.0331,.7781;-5.3787,-1.09,-1.6374; 0.3093051 0.1620825 0.1211118 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 616 616 616 616 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= 1.97D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.75D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 9.58754369e-01 1.10117585e+00 6.72965812e-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 0.011643705 0.006181977 -0.009421946 0.001024030 -0.015418627 -0.000993779 -0.005792115 -0.001105075 0.014064141 0.009195751 0.007703794 -0.010123703 0.005383302 -0.009387716 -0.006634298 -0.006782590 -0.005998726 0.017570507 0.000077234 0.015398330 -0.004013729 0.008516279 -0.008614996 0.005977026 -0.008784455 0.005722042 -0.006067744 -0.010181451 0.002006978 -0.008324873 -0.001580364 -0.001423182 -0.001852645 0.006544454 -0.005634724 0.002092844 -0.000654232 -0.000992060 0.000922392 0.000476664 0.000969728 0.002195323 -0.003717816 -0.003571716 0.003535324 -0.003916911 0.001012525 0.003634621 -0.003308504 -0.001135433 0.000972515 0.003146625 -0.002584758 -0.003026677 -0.003584032 -0.001589186 0.003100608 0.008215901 -0.002749212 -0.014990036 -0.000314225 0.007613174 0.000251808 -0.006362728 0.013542722 0.010713456 0.001580749 -0.000097057 0.000848129 0.000946019 -0.001346275 0.001222078 0.001091797 0.001045088 0.000087474 0.001235315 -0.000896844 0.000528123 -0.000761512 0.000996740 -0.001174446 -0.000976302 0.000531337 -0.001717851 -0.002037619 -0.000292359 0.000086630 0.000256666 0.001809874 0.000006685 0.001774309 -0.000653193 0.000609278 -0.000161397 0.002041884 -0.000178456 -0.000999408 0.000453165 0.002164399 -0.001088823 0.001124819 -0.001897242 0.000400190 -0.002395285 -0.000515446 0.000320432 -0.000247240 -0.000302068 -0.000347128 -0.001059056 0.000401758 -0.000248026 -0.001192461 -0.000134662 -0.000229784 0.000231005 0.000384480 0.017570507 0.005289547 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.27236562108 -1817.27236682419 -0.000001203115 -1817.27236682674 -0.000000002549 -1817.27236684337 -0.000000016626 -1817.27236684396 -0.000000000588 -1817.27236684415 -0.000000000188 -1817.27236684407 0.000000000072 -1817.27236684405 0.000000000028 -1817.27236684 8 1.811341372740e+03 -8.548897642543e+03 2.783770861359e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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) PT149636.500S Wed Sep 8 19:46:00 2021 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 0.449835 0.375281 0.127017 0.033998 0.114178 -0.112536 -0.237576 -0.298710 0.581387 -0.578422 -0.703236 -0.970809 0.192072 -0.017105 -0.463972 -0.313281 -0.656606 -0.172929 -0.829292 -0.002555 0.499268 -0.038400 0.200024 0.194459 0.205706 0.170230 0.163298 0.230535 0.225040 0.150933 0.149892 0.178184 0.146743 0.142236 0.141087 0.190157 0.179626 0.188493 0.165748 -0.00000 -101.56518 -101.56346 -19.14779 -19.14027 -14.40606 -14.34478 -14.31344 -10.30443 -10.25793 -10.25324 -10.24127 -10.22737 -10.22482 -10.22269 -10.22251 -10.20914 -10.20287 -10.19597 -10.19538 -10.16515 -10.16026 -10.15187 -9.47972 -9.47834 -7.24427 -7.24295 -7.23463 -7.23422 -7.23327 -7.23262 -1.11051 -1.08667 -1.01050 -0.91905 -0.91349 -0.88349 -0.85504 -0.84052 -0.81578 -0.78187 -0.76154 -0.74628 -0.73255 -0.68632 -0.65015 -0.63844 -0.63327 -0.61274 -0.60634 -0.59531 -0.57656 -0.55034 -0.54220 -0.52296 -0.50933 -0.49344 -0.48826 -0.47348 -0.46765 -0.45970 -0.45122 -0.44733 -0.44405 -0.43458 -0.42775 -0.42173 -0.41542 -0.40904 -0.39835 -0.39268 -0.38511 -0.38356 -0.37250 -0.36906 -0.35814 -0.34346 -0.34032 -0.33391 -0.33077 -0.32605 -0.32491 -0.32078 -0.30367 -0.29414 -0.28838 -0.28269 -0.27153 -0.27025 -0.25977 -0.04105 -0.03811 -0.01336 -0.00765 0.00332 0.01082 0.01395 0.01949 0.02135 0.02662 0.03175 0.03433 0.03738 0.03968 0.04040 0.05106 0.05333 0.05466 0.05908 0.06025 0.06255 0.06516 0.07344 0.07582 0.07801 0.08234 0.08687 0.09039 0.09161 0.09377 0.09939 0.10394 0.10570 0.10920 0.10951 0.11227 0.11779 0.11796 0.12283 0.12779 0.13090 0.13310 0.13745 0.13792 0.14199 0.14636 0.14897 0.15377 0.15764 0.15899 0.16414 0.16802 0.17062 0.17332 0.17578 0.18167 0.18196 0.18444 0.18595 0.18963 0.19321 0.19604 0.19807 0.20055 0.20491 0.20703 0.20966 0.21291 0.21479 0.21665 0.21783 0.22104 0.22540 0.22592 0.22673 0.23011 0.23255 0.23574 0.24004 0.24080 0.24441 0.24927 0.25436 0.25467 0.25612 0.25798 0.26265 0.26463 0.26899 0.27168 0.27340 0.27889 0.28085 0.28249 0.28629 0.28905 0.29133 0.29308 0.29818 0.29950 0.30595 0.31155 0.31693 0.32137 0.32632 0.32955 0.33221 0.33978 0.34418 0.34819 0.35007 0.35840 0.36063 0.37023 0.37715 0.38702 0.39248 0.39844 0.40205 0.41284 0.41606 0.41976 0.42102 0.42926 0.43924 0.44317 0.44852 0.45192 0.45614 0.46124 0.46412 0.47001 0.48009 0.48194 0.48447 0.48768 0.49442 0.49983 0.50310 0.52427 0.52768 0.53213 0.54738 0.55265 0.55744 0.56188 0.56912 0.57943 0.58421 0.59299 0.59798 0.60099 0.60419 0.61169 0.61882 0.62577 0.63049 0.63447 0.63845 0.64103 0.65207 0.65346 0.65917 0.66060 0.67294 0.67915 0.68269 0.68715 0.69412 0.69783 0.69926 0.70306 0.71126 0.71343 0.71987 0.72607 0.72832 0.73921 0.74323 0.74843 0.75173 0.76463 0.77189 0.77398 0.78249 0.79086 0.79408 0.80251 0.81014 0.81316 0.82459 0.83218 0.84266 0.84775 0.85008 0.85780 0.86146 0.86375 0.87453 0.88233 0.88614 0.89586 0.89959 0.90375 0.90928 0.91420 0.91933 0.92728 0.93329 0.93663 0.94603 0.95191 0.95950 0.96964 0.97491 0.98266 0.99222 0.99925 1.00344 1.00377 1.00701 1.01921 1.02414 1.03471 1.04557 1.05342 1.07552 1.07985 1.09878 1.10345 1.11441 1.13220 1.15478 1.15818 1.16758 1.17952 1.19792 1.20434 1.20991 1.21337 1.23118 1.24364 1.24771 1.26102 1.26869 1.27349 1.27894 1.30139 1.30967 1.32134 1.32644 1.32819 1.34376 1.35131 1.35552 1.36700 1.38902 1.39382 1.40778 1.42677 1.44880 1.46454 1.47178 1.48634 1.49888 1.51104 1.51628 1.52670 1.53117 1.54455 1.55228 1.56609 1.56828 1.57193 1.57781 1.58215 1.59004 1.60094 1.61107 1.61398 1.62034 1.62412 1.62974 1.64211 1.65980 1.67151 1.67768 1.69150 1.69717 1.70145 1.70299 1.71020 1.71599 1.72536 1.73856 1.74405 1.75056 1.75716 1.76995 1.77086 1.78655 1.79142 1.79744 1.80521 1.81415 1.81646 1.82564 1.85181 1.85949 1.86711 1.87336 1.88678 1.90843 1.91211 1.92196 1.92717 1.94188 1.94467 1.95589 1.95868 1.97440 1.98740 1.99581 2.00417 2.01351 2.02053 2.03520 2.05424 2.07880 2.08132 2.09962 2.10417 2.11725 2.13437 2.14307 2.15855 2.16619 2.19514 2.19900 2.21862 2.23587 2.24097 2.25105 2.25291 2.26995 2.27645 2.28895 2.30095 2.30505 2.31047 2.31880 2.34707 2.35500 2.37296 2.38713 2.38913 2.39746 2.40483 2.41077 2.43003 2.45030 2.45718 2.46656 2.47649 2.51392 2.52341 2.52600 2.53079 2.54969 2.55940 2.56250 2.56814 2.58728 2.59917 2.60477 2.61487 2.61565 2.62811 2.63540 2.65158 2.65620 2.66194 2.67686 2.68091 2.69235 2.70359 2.70468 2.73239 2.73738 2.74398 2.75386 2.76394 2.76963 2.77818 2.78218 2.79437 2.80113 2.81680 2.82726 2.82987 2.83423 2.84589 2.86331 2.86449 2.88067 2.90216 2.90991 2.92241 2.92721 2.93278 2.95022 2.95623 2.97181 2.98226 2.99980 3.00489 3.05769 3.07832 3.08528 3.09402 3.10199 3.12894 3.13124 3.14377 3.16399 3.17671 3.20019 3.21289 3.22178 3.23512 3.25769 3.28905 3.36263 3.39215 3.41109 3.44117 3.49752 3.51686 3.52915 3.56122 3.57730 3.67451 3.67515 3.68448 3.78755 3.80400 3.81013 3.81179 3.81898 3.83588 3.84784 3.84835 3.86670 3.88655 3.94572 3.98609 4.00164 4.06724 4.07686 4.10776 4.13307 4.15434 4.16701 4.20597 4.27174 4.28636 4.31088 4.40217 4.46561 4.64222 4.81171 4.82721 5.10106 5.19632 5.27338 5.44396 5.44517 5.51965 5.57225 5.78020 9.76789 9.82869 23.47824 23.75207 23.84196 23.86606 23.88370 23.89231 23.90034 23.93708 23.94441 23.94746 23.96130 23.98212 24.03280 24.06586 24.15380 25.82735 25.93066 26.11155 26.34131 26.58302 26.73936 35.48271 35.54424 35.68036 49.97891 50.01216 215.75853 215.83195 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 0.467319 0.387418 0.082998 0.030444 0.141381 -0.136554 -0.252755 -0.309803 0.543069 -0.559208 -0.692114 -0.951586 0.204442 -0.010173 -0.467522 -0.328493 -0.660670 -0.148876 -0.867025 0.017960 0.490869 -0.046126 0.205935 0.196719 0.208384 0.171836 0.164509 0.230953 0.224883 0.151407 0.150358 0.183843 0.147916 0.143568 0.141935 0.193629 0.182939 0.193693 0.172498 -0.00000 9.20764259e-01 1.21766495e+00 6.11740249e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3403 3.0950 1.5549 4.1802 -168.6060 -141.4604 -143.9482 -12.2651 -4.9224 3.5647 -17.2678 9.8778 7.3900 -12.2651 -4.9224 3.5647 36.5608 0.3491 25.5308 28.7897 59.6093 4.3351 -0.7761 6.7677 -0.1171 -13.8248 -7724.3315 -3874.4417 -915.5068 -402.9800 160.3706 -74.6689 -41.6387 -55.4423 -7.9661 -1987.1253 -1357.4976 -774.9019 6.4525 -25.2273 -3.9733 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1817.2723668 5.229E-9 7.559E-6 11.2637705,-14.3606369,3.0968664,-5.1466511,1.3189991,-5.3353652 C01 [X(C15H17Cl2N3O2)] -1.1058802 -1.0655574 -0.5885213 0.000005292 0.000000290 -0.000012418 -0.000001569 -0.000017977 0.000006827 0.000010261 0.000013711 -0.000003082 0.000005164 0.000004887 -0.000009057 0.000013148 0.000003048 -0.000022398 -0.000007089 0.000016741 -0.000009107 -0.000005472 -0.000000637 -0.000018037 -0.000014124 -0.000014937 0.000008276 0.000004113 -0.000010274 -0.000002958 -0.000015282 -0.000000446 0.000004450 0.000000712 0.000002748 0.000008220 -0.000005148 0.000007204 -0.000006847 0.000003308 0.000013547 -0.000001480 0.000001015 0.000002422 0.000002828 -0.000012510 -0.000006030 0.000006536 -0.000002753 -0.000003123 0.000005244 0.000004036 0.000002373 0.000011197 0.000007463 -0.000010657 -0.000009115 -0.000001081 -0.000006861 0.000006953 -0.000002275 -0.000005229 0.000000830 -0.000006634 0.000015360 0.000008863 0.000015583 -0.000008866 -0.000005709 -0.000002345 0.000000710 0.000001631 -0.000004346 -0.000003322 -0.000001675 -0.000006927 -0.000004673 -0.000004910 -0.000001905 -0.000001392 0.000006620 -0.000003439 -0.000002528 0.000002316 0.000000325 0.000000042 -0.000006521 0.000009129 -0.000003567 -0.000003972 0.000003378 0.000003171 0.000004438 0.000005106 0.000003138 0.000006986 0.000002243 0.000001937 0.000006023 0.000002613 0.000003738 0.000011380 -0.000000879 0.000001432 0.000010115 0.000000606 0.000001101 0.000012215 -0.000006294 -0.000003745 0.000002377 0.000000456 0.000001983 0.000007654 0.000001126 -0.000000588 -0.000014598 0.000004996 0.000005271 -0.000010093 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:2.5583,-.5746,-1.8096;.7139,-5.4516,-.4737;-1.0176,.9054,.6723;.2123,1.2732,-1.198;1.2455,2.6153,1.0786;.5976,3.1712,2.1378;1.2798,4.7722,.6985;.2219,.6079,.0516;-1.8916,1.5738,-.2774;-1.1631,1.3568,-1.5991;-3.2918,.9928,-.2115;1.3606,1.1776,.9179;.3806,-.9149,-.1109;-3.9835,1.2144,1.1363;1.3697,-1.5158,-.9016;-.4903,-1.7669,.5757;-5.3912,.6174,1.1758;1.4778,-2.8996,-1.0208;-.4053,-3.1513,.4809;1.6373,3.5849,.2314;.5826,-3.7013,-.3251;.6477,4.4626,1.8651;-1.9015,2.638,-.0175;-1.4746,.4241,-2.0839;-1.2613,2.1888,-2.2949;-3.2367,-.0787,-.436;-3.8825,1.4582,-1.0108;2.3252,.9552,.4659;1.3161,.7195,1.9044;-4.0315,2.2903,1.3428;-3.3726,.7735,1.9311;-1.258,-1.3263,1.1965;-5.8689,.7873,2.1455;-6.0312,1.0623,.406;-5.366,-.4638,1.0016;2.2451,-3.3379,-1.6445;-1.0964,-3.7843,1.0224;2.1653,3.3795,-.6861;.2228,5.2017,2.5272; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RR CONF77 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:2.5583,-.5746,-1.8096;.7139,-5.4516,-.4737;-1.0176,.9054,.6723;.2123,1.2732,-1.198;1.2455,2.6153,1.0786;.5976,3.1712,2.1378;1.2798,4.7722,.6985;.2219,.6079,.0516;-1.8916,1.5738,-.2774;-1.1631,1.3568,-1.5991;-3.2917,.9928,-.2115;1.3606,1.1776,.9179;.3806,-.9149,-.1109;-3.9835,1.2144,1.1363;1.3697,-1.5158,-.9016;-.4903,-1.7669,.5757;-5.3912,.6174,1.1758;1.4778,-2.8996,-1.0208;-.4053,-3.1513,.4809;1.6373,3.5849,.2314;.5826,-3.7013,-.3251;.6477,4.4626,1.8651;-1.9015,2.638,-.0175;-1.4746,.4241,-2.0839;-1.2613,2.1888,-2.2949;-3.2367,-.0787,-.436;-3.8826,1.4582,-1.0108;2.3252,.9552,.4659;1.3161,.7195,1.9044;-4.0315,2.2903,1.3428;-3.3726,.7735,1.9311;-1.258,-1.3263,1.1965;-5.8689,.7873,2.1455;-6.0312,1.0623,.406;-5.366,-.4638,1.0016;2.2451,-3.3379,-1.6445;-1.0964,-3.7843,1.0224;2.1653,3.3795,-.6861;.2228,5.2017,2.5272; Optimization propiconazole_RR CONF77 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_RR/octanol/CONF77/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 1.7673 1.7616 1.4178 1.4535 1.4156 1.4352 1.3605 1.4512 1.3459 1.3208 1.325 1.3625 1.5401 1.5397 1.5247 1.5173 1.0955 1.0964 1.089 1.5311 1.0962 1.0975 1.0882 1.0886 1.4017 1.3984 1.5295 1.0966 1.0952 1.3931 1.3903 1.0812 1.0943 1.0955 1.0954 1.3886 1.0816 1.3885 1.0824 1.0783 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 39 109.6406 106.2936 121.9263 109.5293 128.3863 102.7523 102.9055 106.3754 108.8148 110.1131 109.1288 111.8604 110.4257 102.337 110.5138 107.2803 115.0921 110.3809 110.69 102.9384 110.2624 108.0281 111.6322 113.7058 109.9878 113.562 108.6065 107.624 110.1477 109.6649 106.9988 111.7213 108.5895 108.2611 110.2512 108.8949 109.0671 123.8012 119.1137 117.079 112.4566 109.1197 109.1798 109.7456 109.724 106.4309 122.418 115.6508 121.9312 122.349 118.4157 119.2345 111.3472 111.1617 111.1017 107.7323 107.707 107.6146 118.7225 120.4581 120.8194 118.5237 120.6052 120.8709 110.1922 122.7459 127.0619 118.9045 119.7066 121.3888 114.6185 121.8643 123.516 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9.3262 126.7745 -112.0667 12.31 135.3567 -103.8821 -28.8263 -146.0658 91.4437 35.8902 -83.3199 156.4596 -176.2344 -0.4467 93.0003 -145.1905 -26.9019 -81.9328 39.8764 158.165 0.4992 -179.5322 175.9374 -4.094 0.2617 -179.3536 -0.3137 179.7194 0.0242 179.6323 -59.5941 179.5593 59.9349 56.0912 -64.7554 175.6202 179.4388 58.5922 -61.0322 167.7622 -13.1581 49.7004 -131.2199 -72.0472 107.0324 -28.8966 89.3569 -145.4917 -148.7983 -30.5447 94.6067 85.0339 -156.7125 -31.5612 63.9474 -58.962 -174.4688 179.2314 56.322 -59.1847 -54.7597 -177.6691 66.8242 -179.9081 58.0733 -57.8745 -57.8501 -179.8687 64.1835 59.6537 -62.3649 -178.3127 0.0183 179.9974 -179.0787 0.9004 -179.8154 0.5142 -0.6743 179.6553 -179.9143 -59.7855 60.0296 -58.2513 61.8775 -178.3074 58.3611 178.4899 -61.695 179.4774 -0.5519 -0.503 179.4677 0.0557 -179.8016 179.7235 -0.1338 179.9401 -0.1594 -0.0305 179.87 -179.7229 0.3774 0.1341 -179.7657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00237 0.00246 0.00305 0.00367 0.00389 0.00600 0.00677 0.00829 0.01150 0.01664 0.01772 0.02057 0.02330 0.02357 0.02499 0.02727 0.03006 0.03300 0.03574 0.03600 0.03640 0.03709 0.03807 0.03911 0.04205 0.04484 0.04531 0.04553 0.04721 0.05110 0.05211 0.05833 0.06041 0.06939 0.07156 0.07335 0.07365 0.08383 0.08554 0.09091 0.09939 0.10242 0.10392 0.10915 0.11317 0.11669 0.11685 0.11804 0.12056 0.12153 0.12275 0.13590 0.13720 0.14932 0.15414 0.15641 0.15805 0.17578 0.17946 0.18244 0.19219 0.20018 0.20700 0.20862 0.21865 0.22034 0.23187 0.23387 0.24008 0.25061 0.25263 0.25440 0.26218 0.27921 0.28252 0.28661 0.29223 0.30215 0.30498 0.32015 0.32199 0.32467 0.32732 0.32889 0.32970 0.33029 0.33299 0.33562 0.34015 0.34179 0.34625 0.34729 0.35132 0.36007 0.36158 0.36264 0.36545 0.36888 0.37296 0.37935 0.38165 0.40324 0.42533 0.44264 0.45398 0.46386 0.49723 0.50273 0.53490 0.55487 Angle between quadratic step and forces= 82.16 degrees. 1 2 3 0.00411027 0.00000618 0.00000000 0.00000224 0.00000034 0.00000034 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 3.33964 3.32889 2.67918 2.74663 2.67513 2.71206 2.57091 2.74232 2.54332 2.49590 2.50391 2.57479 2.91041 2.90955 2.88120 2.86733 2.07023 2.07184 2.05791 2.89344 2.07153 2.07389 2.05645 2.05707 2.64877 2.64268 2.89041 2.07219 2.06956 2.63251 2.62733 2.04314 2.06787 2.07014 2.07006 2.62404 2.04398 2.62379 2.04546 2.03772 2.03991 1.91359 1.85517 2.12802 1.91165 2.24076 1.79337 1.79604 1.85660 1.89918 1.92184 1.90466 1.95233 1.92729 1.78612 1.92883 1.87239 2.00874 1.92651 1.93191 1.79661 1.92444 1.88545 1.94835 1.98454 1.91965 1.98203 1.89554 1.87839 1.92244 1.91401 1.86748 1.94990 1.89524 1.88951 1.92425 1.90057 1.90358 2.16074 2.07893 2.04341 1.96274 1.90450 1.90555 1.91542 1.91505 1.85757 2.13660 2.01849 2.12810 2.13539 2.06674 2.08103 1.94337 1.94014 1.93909 1.88028 1.87984 1.87823 2.07210 2.10239 2.10870 2.06863 2.10496 2.10960 1.92322 2.14232 2.21765 2.07528 2.08927 2.11863 2.00047 2.12693 2.15576 0.16277 2.21263 -1.95593 0.21485 2.36242 -1.81308 -0.50311 -2.54933 1.59599 0.62640 -1.45421 2.73073 -3.07587 -0.00780 1.62316 -2.53405 -0.46953 -1.43000 0.69597 2.76050 0.00871 -3.13343 3.07069 -0.07145 0.00457 -3.13031 -0.00548 3.13669 0.00042 3.13518 -1.04011 3.13390 1.04606 0.97898 -1.13019 3.06515 3.13180 1.02263 -1.06521 2.92800 -0.22965 0.86744 -2.29022 -1.25746 1.86807 -0.50434 1.55957 -2.53931 -2.59702 -0.53311 1.65120 1.48412 -2.73515 -0.55085 1.11609 -1.02908 -3.04505 3.12818 0.98300 -1.03297 -0.95574 -3.10091 1.16630 -3.13999 1.01357 -1.01010 -1.00968 -3.13930 1.12021 1.04115 -1.08847 -3.11214 0.00032 3.14155 -3.12551 0.01572 -3.13837 0.00897 -0.01177 3.13558 -3.14010 -1.04345 1.04771 -1.01668 1.07997 -3.11205 1.01859 3.11524 -1.07678 3.13247 -0.00963 -0.00878 3.13230 0.00097 -3.13813 3.13677 -0.00234 3.14055 -0.00278 -0.00053 3.13932 -3.13676 0.00659 0.00234 -3.13750 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 -0.00013 0.00005 -0.00005 -0.00000 0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00000 -0.00006 0.00008 0.00022 0.00006 -0.00003 -0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00023 0.00004 -0.00001 -0.00004 -0.00001 -0.00001 -0.00013 -0.00016 0.00021 0.00006 -0.00008 0.00008 0.00028 0.00021 -0.00033 -0.00026 0.00010 0.00000 0.00021 -0.00004 0.00001 0.00003 -0.00008 -0.00011 0.00006 -0.00001 0.00001 -0.00003 0.00002 -0.00005 0.00007 -0.00007 0.00011 -0.00002 -0.00001 -0.00008 0.00006 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00003 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00002 0.00003 0.00001 -0.00000 -0.00001 0.00380 0.00373 0.00386 -0.00371 -0.00374 -0.00382 -0.00224 -0.00202 -0.00211 -0.00010 -0.00022 -0.00007 0.00014 -0.00005 -0.00057 -0.00060 -0.00067 -0.00034 -0.00037 -0.00044 0.00002 0.00003 -0.00018 -0.00018 0.00006 0.00001 0.00002 0.00001 -0.00005 0.00000 -0.00072 -0.00066 -0.00055 -0.00093 -0.00086 -0.00075 -0.00093 -0.00087 -0.00075 0.00003 0.00028 0.00010 0.00035 0.00002 0.00027 0.00224 0.00232 0.00213 0.00193 0.00201 0.00182 0.00205 0.00213 0.00194 -0.00021 -0.00020 -0.00013 0.00013 0.00014 0.00020 0.00006 0.00007 0.00014 0.00015 0.00012 0.00014 0.00015 0.00012 0.00014 0.00008 0.00005 0.00007 0.00024 0.00026 -0.00002 0.00001 -0.00026 -0.00023 -0.00002 0.00001 -0.00005 -0.00004 -0.00006 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 0.00004 0.00002 0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00000 -0.00004 -0.00003 -0.00003 -0.00002 0.00003 0.00002 0.00001 -0.00000 0.00007 0.00007 -0.00013 0.00005 -0.00005 -0.00000 0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00000 -0.00006 0.00008 0.00022 0.00006 -0.00003 -0.00000 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0.00003 -0.00018 -0.00018 0.00006 0.00001 0.00002 0.00001 -0.00005 0.00000 -0.00072 -0.00066 -0.00055 -0.00093 -0.00086 -0.00075 -0.00093 -0.00087 -0.00075 0.00003 0.00028 0.00010 0.00036 0.00002 0.00027 0.00224 0.00232 0.00213 0.00193 0.00201 0.00182 0.00205 0.00213 0.00194 -0.00021 -0.00020 -0.00013 0.00013 0.00014 0.00020 0.00006 0.00007 0.00014 0.00015 0.00012 0.00014 0.00015 0.00012 0.00014 0.00008 0.00005 0.00007 0.00024 0.00026 -0.00002 0.00001 -0.00026 -0.00023 -0.00002 0.00001 -0.00005 -0.00004 -0.00006 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 0.00004 0.00002 0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00000 -0.00004 -0.00003 -0.00003 -0.00002 0.00003 0.00002 0.00001 -0.00000 3.33971 3.32896 2.67905 2.74668 2.67509 2.71206 2.57094 2.74230 2.54329 2.49586 2.50390 2.57479 2.91035 2.90963 2.88142 2.86739 2.07021 2.07183 2.05791 2.89342 2.07154 2.07391 2.05644 2.05708 2.64878 2.64270 2.89042 2.07219 2.06957 2.63252 2.62733 2.04314 2.06787 2.07014 2.07006 2.62405 2.04397 2.62379 2.04545 2.03773 2.03991 1.91361 1.85494 2.12805 1.91164 2.24072 1.79336 1.79603 1.85647 1.89902 1.92205 1.90472 1.95225 1.92737 1.78639 1.92904 1.87207 2.00848 1.92661 1.93191 1.79683 1.92440 1.88546 1.94838 1.98446 1.91954 1.98209 1.89553 1.87840 1.92241 1.91403 1.86743 1.94997 1.89517 1.88962 1.92423 1.90056 1.90350 2.16080 2.07889 2.04339 1.96273 1.90452 1.90554 1.91544 1.91504 1.85755 2.13659 2.01848 2.12812 2.13541 2.06671 2.08105 1.94340 1.94014 1.93910 1.88028 1.87983 1.87821 2.07207 2.10242 2.10870 2.06861 2.10497 2.10961 1.92323 2.14234 2.21761 2.07526 2.08926 2.11867 2.00048 2.12693 2.15575 0.16658 2.21636 -1.95207 0.21114 2.35868 -1.81690 -0.50536 -2.55135 1.59388 0.62630 -1.45443 2.73067 -3.07573 -0.00785 1.62260 -2.53465 -0.47020 -1.43034 0.69560 2.76006 0.00873 -3.13340 3.07050 -0.07163 0.00463 -3.13030 -0.00546 3.13671 0.00037 3.13518 -1.04083 3.13324 1.04552 0.97805 -1.13106 3.06440 3.13087 1.02176 -1.06597 2.92803 -0.22937 0.86753 -2.28986 -1.25745 1.86834 -0.50210 1.56190 -2.53718 -2.59509 -0.53109 1.65302 1.48617 -2.73302 -0.54891 1.11589 -1.02928 -3.04519 3.12831 0.98315 -1.03277 -0.95567 -3.10084 1.16644 -3.13984 1.01369 -1.00996 -1.00952 -3.13918 1.12035 1.04123 -1.08842 -3.11208 0.00055 -3.14138 -3.12553 0.01572 -3.13863 0.00874 -0.01179 3.13558 -3.14014 -1.04349 1.04766 -1.01669 1.07996 -3.11208 1.01856 3.11521 -1.07682 3.13251 -0.00961 -0.00876 3.13230 0.00098 -3.13810 3.13675 -0.00234 3.14050 -0.00281 -0.00056 3.13931 -3.13672 0.00661 0.00235 -3.13750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.019424 0.004111 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.599445e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2136.5643643227 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 -0.0458953238 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.382589 0.000000 4.597513 6.687583 0.000000 3.048274 6.782279 2.268413 0.000000 4.498891 8.232091 2.865384 2.837529 0.000000 5.784241 9.010421 3.144929 3.857280 1.360469 0.000000 6.042603 10.306382 4.497857 4.120603 2.190453 2.258365 0.000000 3.212655 6.102156 1.417760 1.415620 2.476324 3.326300 4.345008 0.000000 5.173446 7.495573 1.453456 2.316062 3.572849 3.818582 4.608717 2.346877 0.000000 4.198017 7.151514 2.320366 1.435159 3.815184 4.511891 4.786658 2.281152 1.524664 0.000000 6.263681 7.592422 2.441411 3.651040 4.988366 5.039050 6.000927 3.544401 1.517328 2.566906 0.000000 3.455995 6.804556 2.406332 2.409326 1.451174 2.458636 3.602199 1.540122 3.487543 3.568889 4.791089 0.000000 2.782772 4.563412 2.425263 2.449017 3.824292 4.669097 5.814381 1.539669 3.374025 3.123813 4.139501 2.529363 0.000000 7.394229 8.312313 3.017875 4.801819 5.413761 5.081218 6.368059 4.385185 2.550311 3.931636 1.531145 5.348751 5.013492 0.000000 1.767261 4.012942 3.746847 3.034146 4.582862 5.639405 6.489064 2.595464 4.535576 3.892767 5.338423 3.250453 1.401671 6.345448 0.000000 4.050308 4.016079 2.725537 3.589053 4.740153 5.292314 6.775528 2.534056 3.721744 3.865169 4.010445 3.494707 1.398447 4.626572 2.388502 0.000000 8.574794 8.764995 4.411863 6.120749 6.931586 6.581271 7.873527 5.724498 3.908133 5.111081 2.544222 6.779906 6.108706 1.529539 7.387511 5.482985 0.000000 2.682402 2.719548 4.855073 4.364026 5.905508 6.899753 7.864577 3.876849 5.649460 5.042355 6.209212 4.516192 2.443518 7.169700 1.393062 2.775839 8.023498 0.000000 4.546257 2.730398 4.107188 4.772430 6.027941 6.612576 8.103663 3.835302 5.011082 5.022313 5.097570 4.695654 2.443221 5.682752 2.781447 1.390321 6.288501 2.421632 0.000000 4.723891 9.110921 3.797666 3.068845 1.345865 2.210519 1.325013 3.301239 4.093486 4.019664 5.586639 2.518498 4.684518 6.166970 5.231906 5.769434 7.687468 6.606205 7.043503 0.000000 3.985398 1.761574 4.977651 5.063989 6.504504 7.300525 8.563514 4.340632 5.826647 5.500375 6.087491 5.094514 2.801875 6.866524 2.393321 2.388388 7.522534 1.388581 1.388451 7.383112 0.000000 6.521249 10.186572 4.104800 4.443465 2.094894 1.320771 1.362520 4.281206 4.402710 4.992600 5.645442 3.492338 5.735274 5.703494 6.627025 6.462473 7.192274 7.951041 7.810029 2.102034 8.452797 0.000000 5.781141 8.514104 2.063654 2.779247 3.332514 3.342928 3.897202 2.938428 1.095521 2.165216 2.162648 3.694457 4.223662 2.773579 5.360629 4.663237 4.205315 6.564337 6.000250 3.671712 6.815487 3.656743 0.000000 4.163750 6.473475 2.834982 2.086037 4.711911 5.446478 5.851072 2.733495 2.181532 1.096368 2.670468 4.197319 3.021115 4.158063 3.640207 3.583624 5.099253 4.570914 4.528224 5.003560 4.933898 6.033968 3.058387 0.000000 4.739273 8.098978 3.241968 2.052553 4.224527 4.906098 4.700196 3.194458 2.201268 1.088999 3.145396 4.268389 4.134981 4.487016 4.752616 4.947873 5.618781 5.917500 6.078977 4.090638 6.478571 5.110807 2.407946 1.790020 0.000000 5.976206 6.669090 2.668608 3.782081 5.444498 5.647050 6.724438 3.559644 2.136672 2.777309 1.096208 4.954535 3.726893 2.168487 4.847813 3.378785 2.779204 5.525025 4.277697 6.133829 5.265156 6.403727 3.055915 2.464447 3.535446 0.000000 6.801082 8.316302 3.368402 4.103304 5.657016 5.737614 6.368250 4.324075 2.124861 2.784200 1.097456 5.593719 4.961388 2.163275 6.036786 4.942166 2.786372 6.908202 5.963549 6.044403 6.857613 6.149852 2.510632 2.831823 3.008948 1.763379 0.000000 2.751790 6.672831 3.349562 2.708155 2.072921 3.269692 3.964435 2.171743 4.326308 4.073597 5.657811 1.088227 2.758918 6.349575 2.981449 3.917740 7.756333 4.217543 4.931447 2.728306 5.034395 4.132035 4.574983 4.606779 4.691148 5.728692 6.400797 0.000000 4.124480 6.640854 2.645511 3.339088 2.069018 2.565487 4.228478 2.154704 3.972332 4.339018 5.077779 1.088555 2.758240 5.377791 3.587915 3.348191 6.747467 4.656258 4.469088 3.333539 5.005193 3.802488 4.210318 4.876647 5.141546 5.180997 6.005796 1.772892 0.000000 7.846737 9.260489 3.383988 5.049790 5.293684 4.778823 5.897924 4.752807 2.778130 4.213589 2.155623 5.522162 5.643890 1.096554 6.978370 5.439632 2.162221 7.929350 6.595791 5.920037 7.744090 5.185267 2.551180 4.665117 4.573573 3.067303 2.500815 6.554399 5.601778 0.000000 7.140429 7.825243 2.673603 4.784610 5.044429 4.642690 6.257341 4.059588 2.776991 4.205321 2.155363 4.857304 4.594212 1.095162 5.979518 4.074080 2.160908 6.762512 5.129564 5.991003 6.384127 5.456812 3.072091 4.454776 4.931529 2.519536 3.063285 5.886009 4.689058 1.755329 0.000000 4.915899 4.867925 2.305035 3.827868 4.670923 4.955511 6.624215 2.691113 3.314259 3.875992 3.390690 3.633796 2.136259 3.726554 3.367929 1.081182 4.567379 3.857020 2.137806 5.782202 3.368041 6.131045 4.195601 3.724472 4.954323 2.852496 4.417389 4.310283 3.363375 4.559993 3.069196 0.000000 9.408228 9.440174 5.071424 6.956703 7.422602 6.891952 8.311294 6.443124 4.723139 6.040757 3.498479 7.343386 6.858896 2.180698 8.184509 6.157685 1.094268 8.808637 6.937925 8.236088 8.238439 7.486832 4.883036 6.109787 6.550664 3.787125 3.789151 8.366167 7.189328 2.505852 2.505518 5.160196 0.000000 9.020367 9.418095 5.023068 6.449655 7.470908 7.168493 8.203620 6.279506 4.226661 5.273060 2.809005 7.410393 6.729537 2.179289 7.945393 6.223658 1.095469 8.609096 7.029284 8.074599 8.183337 7.635327 4.440323 5.231570 5.596034 3.133647 2.603951 8.357285 7.506288 2.526668 3.078519 5.395626 1.768523 0.000000 8.408878 8.001202 4.570736 6.242800 7.293747 7.075929 8.466073 5.768446 4.226007 5.267118 2.809975 6.924481 5.870591 2.178506 7.078006 5.064721 1.095427 7.540570 5.665899 8.125945 6.901160 7.821724 4.760520 5.044967 5.895064 2.597836 3.153480 7.839323 6.845785 3.079350 2.523556 4.202005 1.768204 1.768131 0.000000 2.785882 2.860699 5.832556 5.059012 6.622270 7.706428 8.496765 4.747598 6.565507 5.801547 7.173951 5.266701 3.420433 8.200799 2.153633 3.857463 9.050475 1.081628 3.402443 7.198150 2.153383 8.701518 7.453339 5.308629 6.577344 6.491022 7.807183 4.784416 5.469936 8.944128 7.826068 4.938644 9.859938 9.594953 8.555181 0.000000 5.628442 2.880208 4.703436 5.676333 6.814840 7.245207 8.886220 4.687412 5.570539 5.771258 5.400270 5.537900 3.420417 5.773713 3.863847 2.153357 6.151670 3.403536 1.082409 7.899588 2.154454 8.471290 6.555525 5.244274 6.834390 4.520963 6.275330 5.871942 5.184776 6.754146 5.174927 2.469459 6.703504 6.944130 5.408783 4.298579 0.000000 4.129377 8.952179 4.254071 2.917708 2.131696 3.236573 2.154206 3.464528 4.459396 4.000451 5.975038 2.840561 4.685968 6.768820 4.964293 5.927024 8.258098 6.325508 7.114896 1.078313 7.264515 3.159842 4.187547 4.892627 3.968355 6.419055 6.354032 2.688900 3.808869 6.610876 6.656552 6.116208 8.904260 8.587449 8.622055 6.785916 8.054688 0.000000 7.591312 11.078852 4.841219 5.413918 3.135966 2.101193 2.155455 5.218415 5.049618 5.807828 6.129225 4.480846 6.663162 5.960362 7.628748 7.271733 7.372857 8.932790 8.622969 3.144131 9.355669 1.079472 4.190556 6.853440 5.876489 6.973681 6.586760 5.167438 4.655494 5.289462 5.735118 6.824837 7.532707 7.793977 8.103081 9.716894 9.206139 4.173586 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:1.5133,-2.662,1.1299;5.5425,.4586,-.6021;-1.1294,.8132,-.3111;-.8515,-.7472,1.3118;-2.3986,-1.6942,-.8702;-3.2785,-1.0359,-1.6723;-4.3801,-2.2914,-.1524;-.4691,-.4041,-.0073;-1.7492,1.3459,.8908;-1.124,.4898,1.9866;-1.486,2.8356,1.0092;-.9653,-1.4936,-.9761;1.055,-.2257,-.1343;-2.1136,3.6595,-.1184;1.9909,-1.1586,.3332;1.556,.9171,-.7656;-1.831,5.1559,.0244;3.3626,-.9574,.1975;2.9188,1.1445,-.9203;-3.0752,-2.4302,.0309;3.8088,.1985,-.4294;-4.4495,-1.429,-1.2049;-2.8241,1.1474,.818;-.1931,.9305,2.3622;-1.7977,.2799,2.8161;-.4022,2.9981,1.0375;-1.8856,3.1678,1.9758;-.4665,-2.4382,-.7682;-.7381,-1.1885,-1.9961;-3.1963,3.4864,-.13;-1.7323,3.3016,-1.0807;.8529,1.6484,-1.1396;-2.2885,5.7271,-.7891;-2.2269,5.5448,.9689;-.7543,5.3573,.0084;4.0641,-1.6892,.5747;3.2758,2.0409,-1.4109;-2.5843,-3.0331,.7781;-5.3787,-1.09,-1.6374; 0.3093051 0.1620825 0.1211118 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.97D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.75D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27236684402 -1817.27236684 1 1.811341371419e+03 -8.548897641060e+03 2.783770861197e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.52D+02 6.66D+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= 4.11D+01 8.46D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.25D-01 4.79D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.81D-03 2.38D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 5.87D-06 2.63D-04. 104 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.33D-08 1.17D-05. 46 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 1.97D-11 3.46D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.12D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 738 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.877 10.388 292.032 -8.525 -39.962 239.581 384.995 10.670 325.587 -10.628 -55.272 278.391 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT136048.200S Wed Sep 8 22:08:44 2021 -101.56518 -101.56346 -19.14779 -19.14027 -14.40606 -14.34478 -14.31344 -10.30443 -10.25793 -10.25324 -10.24127 -10.22737 -10.22482 -10.22269 -10.22251 -10.20914 -10.20287 -10.19597 -10.19538 -10.16515 -10.16026 -10.15187 -9.47972 -9.47834 -7.24427 -7.24295 -7.23463 -7.23422 -7.23327 -7.23262 -1.11051 -1.08667 -1.01050 -0.91905 -0.91349 -0.88349 -0.85504 -0.84052 -0.81578 -0.78187 -0.76154 -0.74628 -0.73255 -0.68632 -0.65015 -0.63844 -0.63327 -0.61274 -0.60634 -0.59531 -0.57656 -0.55034 -0.54220 -0.52296 -0.50933 -0.49344 -0.48826 -0.47348 -0.46765 -0.45970 -0.45122 -0.44733 -0.44405 -0.43458 -0.42775 -0.42173 -0.41542 -0.40904 -0.39835 -0.39268 -0.38511 -0.38356 -0.37250 -0.36906 -0.35814 -0.34346 -0.34032 -0.33391 -0.33077 -0.32605 -0.32491 -0.32078 -0.30367 -0.29414 -0.28838 -0.28269 -0.27153 -0.27025 -0.25977 -0.04105 -0.03811 -0.01336 -0.00765 0.00332 0.01082 0.01395 0.01949 0.02135 0.02662 0.03175 0.03433 0.03738 0.03968 0.04040 0.05106 0.05333 0.05466 0.05908 0.06025 0.06255 0.06516 0.07344 0.07582 0.07801 0.08234 0.08687 0.09039 0.09161 0.09377 0.09939 0.10394 0.10570 0.10920 0.10951 0.11227 0.11779 0.11796 0.12283 0.12779 0.13090 0.13310 0.13745 0.13792 0.14199 0.14636 0.14897 0.15377 0.15764 0.15899 0.16414 0.16802 0.17062 0.17332 0.17578 0.18167 0.18196 0.18444 0.18595 0.18963 0.19321 0.19604 0.19807 0.20055 0.20491 0.20703 0.20966 0.21291 0.21479 0.21665 0.21783 0.22104 0.22540 0.22592 0.22673 0.23011 0.23255 0.23574 0.24004 0.24080 0.24441 0.24927 0.25436 0.25467 0.25612 0.25798 0.26265 0.26463 0.26899 0.27168 0.27340 0.27889 0.28085 0.28249 0.28629 0.28905 0.29133 0.29308 0.29818 0.29950 0.30595 0.31155 0.31693 0.32137 0.32632 0.32955 0.33221 0.33978 0.34418 0.34819 0.35007 0.35840 0.36063 0.37023 0.37715 0.38702 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1.24364 1.24771 1.26102 1.26869 1.27349 1.27894 1.30139 1.30967 1.32134 1.32644 1.32819 1.34376 1.35131 1.35552 1.36700 1.38902 1.39382 1.40778 1.42677 1.44880 1.46454 1.47178 1.48634 1.49888 1.51104 1.51628 1.52670 1.53117 1.54455 1.55228 1.56609 1.56828 1.57193 1.57781 1.58215 1.59004 1.60094 1.61107 1.61398 1.62034 1.62412 1.62974 1.64211 1.65980 1.67151 1.67768 1.69150 1.69717 1.70145 1.70299 1.71020 1.71599 1.72536 1.73856 1.74405 1.75056 1.75716 1.76995 1.77086 1.78655 1.79142 1.79744 1.80521 1.81415 1.81646 1.82564 1.85181 1.85949 1.86711 1.87336 1.88678 1.90843 1.91211 1.92196 1.92717 1.94188 1.94467 1.95589 1.95868 1.97440 1.98740 1.99581 2.00417 2.01351 2.02053 2.03520 2.05424 2.07880 2.08132 2.09962 2.10417 2.11725 2.13437 2.14307 2.15855 2.16619 2.19514 2.19900 2.21862 2.23587 2.24097 2.25105 2.25291 2.26995 2.27645 2.28895 2.30095 2.30505 2.31047 2.31880 2.34707 2.35500 2.37296 2.38713 2.38913 2.39746 2.40483 2.41077 2.43003 2.45030 2.45718 2.46656 2.47649 2.51392 2.52341 2.52600 2.53079 2.54969 2.55940 2.56250 2.56814 2.58728 2.59917 2.60477 2.61487 2.61565 2.62811 2.63540 2.65158 2.65620 2.66194 2.67686 2.68091 2.69235 2.70359 2.70468 2.73239 2.73738 2.74398 2.75386 2.76394 2.76963 2.77818 2.78218 2.79437 2.80113 2.81680 2.82726 2.82987 2.83423 2.84589 2.86331 2.86449 2.88067 2.90216 2.90991 2.92241 2.92721 2.93278 2.95022 2.95623 2.97181 2.98226 2.99980 3.00489 3.05769 3.07832 3.08528 3.09402 3.10199 3.12894 3.13124 3.14377 3.16399 3.17671 3.20019 3.21289 3.22178 3.23512 3.25769 3.28905 3.36263 3.39215 3.41109 3.44117 3.49752 3.51686 3.52915 3.56122 3.57730 3.67451 3.67515 3.68448 3.78755 3.80400 3.81013 3.81179 3.81898 3.83588 3.84784 3.84835 3.86670 3.88655 3.94572 3.98609 4.00164 4.06724 4.07686 4.10776 4.13307 4.15434 4.16701 4.20597 4.27174 4.28636 4.31088 4.40217 4.46561 4.64222 4.81171 4.82721 5.10106 5.19632 5.27338 5.44396 5.44517 5.51965 5.57225 5.78020 9.76789 9.82869 23.47824 23.75207 23.84196 23.86606 23.88370 23.89231 23.90034 23.93708 23.94441 23.94746 23.96130 23.98212 24.03280 24.06586 24.15380 25.82735 25.93066 26.11155 26.34131 26.58302 26.73936 35.48271 35.54424 35.68036 49.97891 50.01216 215.75853 215.83195 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 0.467320 0.387418 0.082998 0.030444 0.141381 -0.136554 -0.252755 -0.309803 0.543069 -0.559208 -0.692114 -0.951586 0.204442 -0.010174 -0.467523 -0.328493 -0.660670 -0.148876 -0.867025 0.017960 0.490869 -0.046126 0.205935 0.196719 0.208384 0.171836 0.164509 0.230953 0.224883 0.151407 0.150358 0.183843 0.147916 0.143568 0.141935 0.193629 0.182939 0.193693 0.172498 -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 0.467320 0.387418 0.082998 0.030444 0.141381 -0.136554 -0.252755 -0.309803 0.749004 -0.154104 -0.355769 -0.495749 0.204442 0.291592 -0.467523 -0.144650 -0.227251 0.044753 -0.684086 0.211653 0.490869 0.126372 -0.00000 9.20763803e-01 1.21766572e+00 6.11739879e-01 3.59877423e+02 1.03878422e+01 2.92032168e+02 -8.52468908e+00 -3.99622145e+01 2.39581499e+02 -10.0036 -5.1728 0.0021 0.0024 0.0027 8.0288 15.4644 25.2542 30.8639 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 13.5995 25.0656 30.5120 52.2263 58.3037 75.1221 91.5519 97.2911 111.9563 149.2240 163.6983 168.8019 192.4339 201.8266 243.7117 258.6560 268.0739 298.7490 324.9544 343.2574 369.1879 377.6956 400.6653 410.2000 460.3081 488.5503 504.8657 523.8720 575.0152 638.1533 663.5426 670.6039 680.9359 691.7973 713.6338 745.6799 758.9359 792.7972 815.0001 844.6453 847.3530 875.6837 885.3379 894.4133 899.4315 904.5222 917.0176 945.5926 979.7861 989.0357 1008.2175 1017.7719 1027.5130 1038.8129 1058.0988 1071.0366 1077.0955 1102.7890 1116.1894 1141.3861 1142.3853 1161.9790 1166.5866 1189.7176 1207.0044 1220.7541 1230.6743 1248.9138 1270.2719 1285.3577 1287.5455 1294.0893 1307.3058 1329.9634 1336.4515 1353.3802 1372.9780 1389.2986 1393.9178 1397.4530 1406.6999 1409.3112 1427.1899 1459.1331 1463.2658 1477.0848 1481.6925 1486.6575 1491.1940 1498.8332 1504.2212 1532.9871 1590.8352 1618.6090 3007.5613 3011.7868 3014.7316 3020.0324 3028.2635 3039.9101 3056.7732 3074.4277 3077.8178 3108.5258 3130.4530 3165.2168 3202.9658 3210.0634 3218.5559 3247.6538 3266.1225 4.7219 8.0720 7.7232 5.8586 4.4956 3.3570 2.0803 3.2809 3.9911 7.5172 6.3207 6.6809 2.7514 13.8192 3.8925 1.2258 6.0408 6.2407 6.3571 5.0698 3.7224 3.3746 8.8136 2.6519 3.6065 2.4717 8.6127 4.5817 4.5179 4.1480 3.4217 5.0733 4.3986 3.6913 5.5381 4.3693 1.1713 6.8639 5.5821 1.4502 2.2020 1.4949 1.4640 1.6484 1.4216 2.0189 2.5487 7.1412 4.1570 1.4926 1.8482 4.1750 5.2410 3.0465 2.9150 4.2077 2.6405 2.4437 2.7502 2.0706 2.1500 2.3545 1.5873 2.9734 2.3338 2.4420 1.7804 1.3610 1.2824 1.4994 2.4404 1.2948 6.4769 1.1056 2.3126 1.5651 1.1973 1.6880 1.7546 1.5490 2.6080 1.2696 1.6601 1.3297 1.0865 2.5742 1.0512 1.0393 2.4384 1.0917 1.0942 3.7002 7.5801 6.4256 1.0547 1.0402 1.0637 1.0730 1.0841 1.0944 1.1027 1.1035 1.1011 1.0595 1.0992 1.1082 1.0907 1.0938 1.0936 1.0962 1.1003 0.0005 0.0030 0.0042 0.0094 0.0090 0.0112 0.0103 0.0183 0.0295 0.0986 0.0998 0.1122 0.0600 0.3317 0.1362 0.0483 0.2558 0.3282 0.3955 0.3520 0.2989 0.2836 0.8336 0.2629 0.4502 0.3476 1.2934 0.7408 0.8801 0.9953 0.8876 1.3442 1.2016 1.0409 1.6618 1.4314 0.3975 2.5418 2.1845 0.6096 0.9315 0.6754 0.6761 0.7770 0.6776 0.9732 1.2628 3.7621 2.3512 0.8603 1.1069 2.5481 3.2602 1.9370 1.9228 2.8438 1.8049 1.7510 2.0188 1.5893 1.6531 1.8730 1.2728 2.4797 2.0032 2.1441 1.5887 1.2508 1.2191 1.4596 2.3836 1.2776 6.5219 1.1522 2.4337 1.6890 1.3298 1.9196 2.0087 1.7823 3.0406 1.4857 1.9923 1.6680 1.3706 3.3091 1.3597 1.3534 3.1946 1.4450 1.4588 5.1233 11.3026 9.9186 5.6212 5.5594 5.6962 5.7662 5.8574 5.9587 6.0707 6.1454 6.1458 6.0318 6.3466 6.5412 6.5925 6.6405 6.6747 6.8123 6.9153 0.9419 0.8054 0.3002 3.4777 1.2477 0.9807 0.0116 0.3104 3.5708 0.1126 0.1825 0.3896 0.4819 0.9267 1.8599 0.5016 2.1531 10.2577 1.2558 0.3592 0.8758 1.6263 11.2283 1.3942 11.7679 1.5946 51.5756 12.6572 8.4212 8.8059 9.8857 28.5947 22.4179 25.0499 9.1579 10.7181 7.0813 102.9627 20.4028 38.9572 34.8198 25.2208 27.5353 25.7962 11.1699 9.3033 56.7065 15.0066 99.8170 11.9542 73.7243 35.3224 82.2084 68.5703 76.2658 27.1647 46.1605 61.3033 61.9857 47.6532 30.3248 41.8714 7.7562 150.1689 32.1256 65.1119 91.0470 12.7035 6.6519 20.3919 40.1190 3.1804 7.7161 0.6945 9.7986 0.4034 3.3048 6.9022 7.4333 15.8362 49.2471 6.3507 1.4261 25.8705 5.6075 15.8750 2.0434 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/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_RR CONF77 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 2136.5643643227 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 -0.0458953238 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382589 0.000000 4.597513 6.687583 0.000000 3.048274 6.782279 2.268413 0.000000 4.498891 8.232091 2.865384 2.837529 0.000000 5.784241 9.010421 3.144929 3.857280 1.360469 0.000000 6.042603 10.306382 4.497857 4.120603 2.190453 2.258365 0.000000 3.212655 6.102156 1.417760 1.415620 2.476324 3.326300 4.345008 0.000000 5.173446 7.495573 1.453456 2.316062 3.572849 3.818582 4.608717 2.346877 0.000000 4.198017 7.151514 2.320366 1.435159 3.815184 4.511891 4.786658 2.281152 1.524664 0.000000 6.263681 7.592422 2.441411 3.651040 4.988366 5.039050 6.000927 3.544401 1.517328 2.566906 0.000000 3.455995 6.804556 2.406332 2.409326 1.451174 2.458636 3.602199 1.540122 3.487543 3.568889 4.791089 0.000000 2.782772 4.563412 2.425263 2.449017 3.824292 4.669097 5.814381 1.539669 3.374025 3.123813 4.139501 2.529363 0.000000 7.394229 8.312313 3.017875 4.801819 5.413761 5.081218 6.368059 4.385185 2.550311 3.931636 1.531145 5.348751 5.013492 0.000000 1.767261 4.012942 3.746847 3.034146 4.582862 5.639405 6.489064 2.595464 4.535576 3.892767 5.338423 3.250453 1.401671 6.345448 0.000000 4.050308 4.016079 2.725537 3.589053 4.740153 5.292314 6.775528 2.534056 3.721744 3.865169 4.010445 3.494707 1.398447 4.626572 2.388502 0.000000 8.574794 8.764995 4.411863 6.120749 6.931586 6.581271 7.873527 5.724498 3.908133 5.111081 2.544222 6.779906 6.108706 1.529539 7.387511 5.482985 0.000000 2.682402 2.719548 4.855073 4.364026 5.905508 6.899753 7.864577 3.876849 5.649460 5.042355 6.209212 4.516192 2.443518 7.169700 1.393062 2.775839 8.023498 0.000000 4.546257 2.730398 4.107188 4.772430 6.027941 6.612576 8.103663 3.835302 5.011082 5.022313 5.097570 4.695654 2.443221 5.682752 2.781447 1.390321 6.288501 2.421632 0.000000 4.723891 9.110921 3.797666 3.068845 1.345865 2.210519 1.325013 3.301239 4.093486 4.019664 5.586639 2.518498 4.684518 6.166970 5.231906 5.769434 7.687468 6.606205 7.043503 0.000000 3.985398 1.761574 4.977651 5.063989 6.504504 7.300525 8.563514 4.340632 5.826647 5.500375 6.087491 5.094514 2.801875 6.866524 2.393321 2.388388 7.522534 1.388581 1.388451 7.383112 0.000000 6.521249 10.186572 4.104800 4.443465 2.094894 1.320771 1.362520 4.281206 4.402710 4.992600 5.645442 3.492338 5.735274 5.703494 6.627025 6.462473 7.192274 7.951041 7.810029 2.102034 8.452797 0.000000 5.781141 8.514104 2.063654 2.779247 3.332514 3.342928 3.897202 2.938428 1.095521 2.165216 2.162648 3.694457 4.223662 2.773579 5.360629 4.663237 4.205315 6.564337 6.000250 3.671712 6.815487 3.656743 0.000000 4.163750 6.473475 2.834982 2.086037 4.711911 5.446478 5.851072 2.733495 2.181532 1.096368 2.670468 4.197319 3.021115 4.158063 3.640207 3.583624 5.099253 4.570914 4.528224 5.003560 4.933898 6.033968 3.058387 0.000000 4.739273 8.098978 3.241968 2.052553 4.224527 4.906098 4.700196 3.194458 2.201268 1.088999 3.145396 4.268389 4.134981 4.487016 4.752616 4.947873 5.618781 5.917500 6.078977 4.090638 6.478571 5.110807 2.407946 1.790020 0.000000 5.976206 6.669090 2.668608 3.782081 5.444498 5.647050 6.724438 3.559644 2.136672 2.777309 1.096208 4.954535 3.726893 2.168487 4.847813 3.378785 2.779204 5.525025 4.277697 6.133829 5.265156 6.403727 3.055915 2.464447 3.535446 0.000000 6.801082 8.316302 3.368402 4.103304 5.657016 5.737614 6.368250 4.324075 2.124861 2.784200 1.097456 5.593719 4.961388 2.163275 6.036786 4.942166 2.786372 6.908202 5.963549 6.044403 6.857613 6.149852 2.510632 2.831823 3.008948 1.763379 0.000000 2.751790 6.672831 3.349562 2.708155 2.072921 3.269692 3.964435 2.171743 4.326308 4.073597 5.657811 1.088227 2.758918 6.349575 2.981449 3.917740 7.756333 4.217543 4.931447 2.728306 5.034395 4.132035 4.574983 4.606779 4.691148 5.728692 6.400797 0.000000 4.124480 6.640854 2.645511 3.339088 2.069018 2.565487 4.228478 2.154704 3.972332 4.339018 5.077779 1.088555 2.758240 5.377791 3.587915 3.348191 6.747467 4.656258 4.469088 3.333539 5.005193 3.802488 4.210318 4.876647 5.141546 5.180997 6.005796 1.772892 0.000000 7.846737 9.260489 3.383988 5.049790 5.293684 4.778823 5.897924 4.752807 2.778130 4.213589 2.155623 5.522162 5.643890 1.096554 6.978370 5.439632 2.162221 7.929350 6.595791 5.920037 7.744090 5.185267 2.551180 4.665117 4.573573 3.067303 2.500815 6.554399 5.601778 0.000000 7.140429 7.825243 2.673603 4.784610 5.044429 4.642690 6.257341 4.059588 2.776991 4.205321 2.155363 4.857304 4.594212 1.095162 5.979518 4.074080 2.160908 6.762512 5.129564 5.991003 6.384127 5.456812 3.072091 4.454776 4.931529 2.519536 3.063285 5.886009 4.689058 1.755329 0.000000 4.915899 4.867925 2.305035 3.827868 4.670923 4.955511 6.624215 2.691113 3.314259 3.875992 3.390690 3.633796 2.136259 3.726554 3.367929 1.081182 4.567379 3.857020 2.137806 5.782202 3.368041 6.131045 4.195601 3.724472 4.954323 2.852496 4.417389 4.310283 3.363375 4.559993 3.069196 0.000000 9.408228 9.440174 5.071424 6.956703 7.422602 6.891952 8.311294 6.443124 4.723139 6.040757 3.498479 7.343386 6.858896 2.180698 8.184509 6.157685 1.094268 8.808637 6.937925 8.236088 8.238439 7.486832 4.883036 6.109787 6.550664 3.787125 3.789151 8.366167 7.189328 2.505852 2.505518 5.160196 0.000000 9.020367 9.418095 5.023068 6.449655 7.470908 7.168493 8.203620 6.279506 4.226661 5.273060 2.809005 7.410393 6.729537 2.179289 7.945393 6.223658 1.095469 8.609096 7.029284 8.074599 8.183337 7.635327 4.440323 5.231570 5.596034 3.133647 2.603951 8.357285 7.506288 2.526668 3.078519 5.395626 1.768523 0.000000 8.408878 8.001202 4.570736 6.242800 7.293747 7.075929 8.466073 5.768446 4.226007 5.267118 2.809975 6.924481 5.870591 2.178506 7.078006 5.064721 1.095427 7.540570 5.665899 8.125945 6.901160 7.821724 4.760520 5.044967 5.895064 2.597836 3.153480 7.839323 6.845785 3.079350 2.523556 4.202005 1.768204 1.768131 0.000000 2.785882 2.860699 5.832556 5.059012 6.622270 7.706428 8.496765 4.747598 6.565507 5.801547 7.173951 5.266701 3.420433 8.200799 2.153633 3.857463 9.050475 1.081628 3.402443 7.198150 2.153383 8.701518 7.453339 5.308629 6.577344 6.491022 7.807183 4.784416 5.469936 8.944128 7.826068 4.938644 9.859938 9.594953 8.555181 0.000000 5.628442 2.880208 4.703436 5.676333 6.814840 7.245207 8.886220 4.687412 5.570539 5.771258 5.400270 5.537900 3.420417 5.773713 3.863847 2.153357 6.151670 3.403536 1.082409 7.899588 2.154454 8.471290 6.555525 5.244274 6.834390 4.520963 6.275330 5.871942 5.184776 6.754146 5.174927 2.469459 6.703504 6.944130 5.408783 4.298579 0.000000 4.129377 8.952179 4.254071 2.917708 2.131696 3.236573 2.154206 3.464528 4.459396 4.000451 5.975038 2.840561 4.685968 6.768820 4.964293 5.927024 8.258098 6.325508 7.114896 1.078313 7.264515 3.159842 4.187547 4.892627 3.968355 6.419055 6.354032 2.688900 3.808869 6.610876 6.656552 6.116208 8.904260 8.587449 8.622055 6.785916 8.054688 0.000000 7.591312 11.078852 4.841219 5.413918 3.135966 2.101193 2.155455 5.218415 5.049618 5.807828 6.129225 4.480846 6.663162 5.960362 7.628748 7.271733 7.372857 8.932790 8.622969 3.144131 9.355669 1.079472 4.190556 6.853440 5.876489 6.973681 6.586760 5.167438 4.655494 5.289462 5.735118 6.824837 7.532707 7.793977 8.103081 9.716894 9.206139 4.173586 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:1.5133,-2.662,1.1299;5.5425,.4586,-.6021;-1.1294,.8132,-.3111;-.8515,-.7472,1.3118;-2.3986,-1.6942,-.8702;-3.2785,-1.0359,-1.6723;-4.3801,-2.2914,-.1524;-.4691,-.4041,-.0073;-1.7492,1.3459,.8908;-1.124,.4898,1.9866;-1.486,2.8356,1.0092;-.9653,-1.4936,-.9761;1.055,-.2257,-.1343;-2.1136,3.6595,-.1184;1.9909,-1.1586,.3332;1.556,.9171,-.7656;-1.831,5.1559,.0244;3.3626,-.9574,.1975;2.9188,1.1445,-.9203;-3.0752,-2.4302,.0309;3.8088,.1985,-.4294;-4.4495,-1.429,-1.2049;-2.8241,1.1474,.818;-.1931,.9305,2.3622;-1.7977,.2799,2.8161;-.4022,2.9981,1.0375;-1.8856,3.1678,1.9758;-.4665,-2.4382,-.7682;-.7381,-1.1885,-1.9961;-3.1963,3.4864,-.13;-1.7323,3.3016,-1.0807;.8529,1.6484,-1.1396;-2.2885,5.7271,-.7891;-2.2269,5.5448,.9689;-.7543,5.3573,.0084;4.0641,-1.6892,.5747;3.2758,2.0409,-1.4109;-2.5843,-3.0331,.7781;-5.3787,-1.09,-1.6374; 0.3093051 0.1620825 0.1211118 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.97D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.75D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27236684385 -1817.27236684 1 1.811341373265e+03 -8.548897643937e+03 2.783770862228e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. PT1339.800S Wed Sep 8 22:10:17 2021 -101.56518 -101.56346 -19.14779 -19.14027 -14.40606 -14.34478 -14.31344 -10.30443 -10.25793 -10.25324 -10.24127 -10.22737 -10.22482 -10.22269 -10.22251 -10.20914 -10.20287 -10.19597 -10.19538 -10.16515 -10.16026 -10.15187 -9.47972 -9.47834 -7.24427 -7.24295 -7.23463 -7.23422 -7.23327 -7.23262 -1.11051 -1.08667 -1.01050 -0.91905 -0.91349 -0.88349 -0.85504 -0.84052 -0.81578 -0.78187 -0.76154 -0.74628 -0.73255 -0.68632 -0.65015 -0.63844 -0.63327 -0.61274 -0.60634 -0.59531 -0.57656 -0.55034 -0.54220 -0.52296 -0.50933 -0.49344 -0.48826 -0.47348 -0.46765 -0.45970 -0.45122 -0.44733 -0.44405 -0.43458 -0.42775 -0.42173 -0.41542 -0.40904 -0.39835 -0.39268 -0.38511 -0.38356 -0.37250 -0.36906 -0.35814 -0.34346 -0.34032 -0.33391 -0.33077 -0.32605 -0.32491 -0.32078 -0.30367 -0.29414 -0.28838 -0.28269 -0.27153 -0.27025 -0.25977 -0.04105 -0.03811 -0.01336 -0.00765 0.00332 0.01082 0.01395 0.01949 0.02135 0.02662 0.03175 0.03433 0.03738 0.03968 0.04040 0.05106 0.05333 0.05466 0.05908 0.06025 0.06255 0.06516 0.07344 0.07582 0.07801 0.08234 0.08687 0.09039 0.09161 0.09377 0.09939 0.10394 0.10570 0.10920 0.10951 0.11227 0.11779 0.11796 0.12283 0.12779 0.13090 0.13310 0.13745 0.13792 0.14199 0.14636 0.14897 0.15377 0.15764 0.15899 0.16414 0.16802 0.17062 0.17332 0.17578 0.18167 0.18196 0.18444 0.18595 0.18963 0.19321 0.19604 0.19807 0.20055 0.20491 0.20703 0.20966 0.21291 0.21479 0.21665 0.21783 0.22104 0.22540 0.22592 0.22673 0.23011 0.23255 0.23574 0.24004 0.24080 0.24441 0.24927 0.25436 0.25467 0.25612 0.25798 0.26265 0.26463 0.26899 0.27168 0.27340 0.27889 0.28085 0.28249 0.28629 0.28905 0.29133 0.29308 0.29818 0.29950 0.30595 0.31155 0.31693 0.32137 0.32632 0.32955 0.33221 0.33978 0.34418 0.34819 0.35007 0.35840 0.36063 0.37023 0.37715 0.38702 0.39248 0.39844 0.40205 0.41284 0.41606 0.41976 0.42102 0.42926 0.43924 0.44317 0.44852 0.45192 0.45614 0.46124 0.46412 0.47001 0.48009 0.48194 0.48447 0.48768 0.49442 0.49983 0.50310 0.52427 0.52768 0.53213 0.54738 0.55265 0.55744 0.56188 0.56912 0.57943 0.58421 0.59299 0.59798 0.60099 0.60419 0.61169 0.61882 0.62577 0.63049 0.63447 0.63845 0.64103 0.65207 0.65346 0.65917 0.66060 0.67294 0.67915 0.68269 0.68715 0.69412 0.69783 0.69926 0.70306 0.71126 0.71343 0.71987 0.72607 0.72832 0.73921 0.74323 0.74843 0.75173 0.76463 0.77189 0.77398 0.78249 0.79086 0.79408 0.80251 0.81014 0.81316 0.82459 0.83218 0.84266 0.84775 0.85008 0.85780 0.86146 0.86375 0.87453 0.88233 0.88614 0.89586 0.89959 0.90375 0.90928 0.91420 0.91933 0.92728 0.93329 0.93663 0.94603 0.95191 0.95950 0.96964 0.97491 0.98266 0.99222 0.99925 1.00344 1.00377 1.00701 1.01921 1.02414 1.03471 1.04557 1.05342 1.07552 1.07985 1.09878 1.10345 1.11441 1.13220 1.15478 1.15818 1.16758 1.17952 1.19792 1.20434 1.20991 1.21337 1.23118 1.24364 1.24771 1.26102 1.26869 1.27349 1.27894 1.30139 1.30967 1.32134 1.32644 1.32819 1.34376 1.35131 1.35552 1.36700 1.38902 1.39382 1.40778 1.42677 1.44880 1.46454 1.47178 1.48634 1.49888 1.51104 1.51628 1.52670 1.53117 1.54455 1.55228 1.56609 1.56828 1.57193 1.57781 1.58215 1.59004 1.60094 1.61107 1.61398 1.62034 1.62412 1.62974 1.64211 1.65980 1.67151 1.67768 1.69150 1.69717 1.70145 1.70299 1.71020 1.71599 1.72536 1.73856 1.74405 1.75056 1.75716 1.76995 1.77086 1.78655 1.79142 1.79744 1.80521 1.81415 1.81646 1.82564 1.85181 1.85949 1.86711 1.87336 1.88678 1.90843 1.91211 1.92196 1.92717 1.94188 1.94467 1.95589 1.95868 1.97440 1.98740 1.99581 2.00417 2.01351 2.02053 2.03520 2.05424 2.07880 2.08132 2.09962 2.10417 2.11725 2.13437 2.14307 2.15855 2.16619 2.19514 2.19900 2.21862 2.23587 2.24097 2.25105 2.25291 2.26995 2.27645 2.28895 2.30095 2.30505 2.31047 2.31880 2.34707 2.35500 2.37296 2.38713 2.38913 2.39746 2.40483 2.41077 2.43003 2.45030 2.45718 2.46656 2.47649 2.51392 2.52341 2.52600 2.53079 2.54969 2.55940 2.56250 2.56814 2.58728 2.59917 2.60477 2.61487 2.61565 2.62811 2.63540 2.65158 2.65620 2.66194 2.67686 2.68091 2.69235 2.70359 2.70468 2.73239 2.73738 2.74398 2.75386 2.76394 2.76963 2.77818 2.78218 2.79437 2.80113 2.81680 2.82726 2.82987 2.83423 2.84589 2.86331 2.86449 2.88067 2.90216 2.90991 2.92241 2.92721 2.93278 2.95022 2.95623 2.97181 2.98226 2.99980 3.00489 3.05769 3.07832 3.08528 3.09402 3.10199 3.12894 3.13124 3.14377 3.16399 3.17671 3.20019 3.21289 3.22178 3.23512 3.25769 3.28905 3.36263 3.39215 3.41109 3.44117 3.49752 3.51686 3.52915 3.56122 3.57730 3.67451 3.67515 3.68448 3.78755 3.80400 3.81013 3.81179 3.81898 3.83588 3.84784 3.84835 3.86670 3.88655 3.94572 3.98609 4.00164 4.06724 4.07686 4.10776 4.13307 4.15434 4.16701 4.20597 4.27174 4.28636 4.31088 4.40217 4.46561 4.64222 4.81171 4.82721 5.10106 5.19632 5.27338 5.44396 5.44517 5.51965 5.57225 5.78020 9.76789 9.82869 23.47824 23.75207 23.84196 23.86606 23.88370 23.89231 23.90034 23.93708 23.94441 23.94746 23.96130 23.98212 24.03280 24.06586 24.15380 25.82735 25.93066 26.11155 26.34131 26.58302 26.73936 35.48271 35.54424 35.68036 49.97891 50.01216 215.75853 215.83195 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 0.467319 0.387418 0.082998 0.030444 0.141381 -0.136554 -0.252755 -0.309803 0.543069 -0.559208 -0.692114 -0.951586 0.204442 -0.010174 -0.467522 -0.328493 -0.660670 -0.148875 -0.867025 0.017960 0.490869 -0.046126 0.205935 0.196719 0.208384 0.171836 0.164509 0.230953 0.224883 0.151407 0.150358 0.183843 0.147916 0.143568 0.141935 0.193629 0.182939 0.193693 0.172498 0.00000 2.3404 3.0950 1.5549 4.1802 -168.6060 -141.4604 -143.9482 -12.2652 -4.9223 3.5647 -17.2678 9.8778 7.3900 -12.2652 -4.9223 3.5647 36.5609 0.3491 25.5308 28.7897 59.6094 4.3351 -0.7761 6.7677 -0.1171 -13.8248 -7724.3319 -3874.4417 -915.5069 -402.9803 160.3706 -74.6689 -41.6387 -55.4423 -7.9661 -1987.1254 -1357.4976 -774.9019 6.4525 -25.2274 -3.9733 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-09-08T00:00:00.000 0 Wavefunction propiconazole_RR CONF77 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2723668 RMSD=7.732e-09 Dipole=-1.1058797,-1.0655576,-0.5885214 Quadrupole=11.2637778,-14.3606516,3.0968739,-5.1466549,1.319,-5.3353655 PG=C01 [X(C15H17Cl2N3O2)] 0 2.5583096375 -0.5745652907 -1.8095760078 0 0.7138798554 -5.4516353577 -0.4737114573 0 -1.0175982859 0.9054440384 0.6722750286 0 0.2123068012 1.2731833514 -1.1979652724 0 1.2455445259 2.6152692249 1.0786105478 0 0.5976059964 3.1712418164 2.1378298642 0 1.2798135305 4.7722168429 0.6984949835 0 0.2218555206 0.6079277267 0.0515644065 0 -1.8916003708 1.5737878923 -0.2774468789 0 -1.1631095927 1.3567801668 -1.5991162462 0 -3.2917500201 0.9928243924 -0.2115170619 0 1.3606376879 1.1776170868 0.9179396994 0 0.3805721233 -0.9148954838 -0.1109138909 0 -3.9835253355 1.2144468374 1.1363461632 0 1.3697073584 -1.515835724 -0.9015862595 0 -0.4902920695 -1.766852455 0.5756858444 0 -5.3911594972 0.617370178 1.1757745632 0 1.4777996476 -2.8995701233 -1.0208245926 0 -0.4052535309 -3.1513257812 0.48085081 0 1.6372939936 3.5848990248 0.2314377054 0 0.5825527031 -3.7012583975 -0.3251327357 0 0.6477096954 4.4625819706 1.8651279942 0 -1.9014681113 2.6379740069 -0.0174935893 0 -1.4745944236 0.4240540036 -2.0839076901 0 -1.261279107 2.1887499955 -2.2948953236 0 -3.2367318965 -0.0787394542 -0.436009768 0 -3.8825499506 1.4581596611 -1.0107838696 0 2.3252315965 0.9551815101 0.4659233331 0 1.3160748029 0.7195002608 1.9043954807 0 -4.0315472795 2.2903178526 1.3428061168 0 -3.3725967997 0.7734655876 1.931129925 0 -1.2580282155 -1.3262719722 1.1965116573 0 -5.8688907218 0.7872620364 2.1454817888 0 -6.0311525534 1.062282266 0.4060254996 0 -5.365956259 -0.4638352208 1.0016474301 0 2.2451444588 -3.3378643814 -1.6445228507 0 -1.0963939238 -3.7842786356 1.0224267027 0 2.1653048956 3.3795471901 -0.6860559047 0 0.2227755494 5.2017349889 2.5272028381 Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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:2.5583,-.5746,-1.8096;.7139,-5.4516,-.4737;-1.0176,.9054,.6723;.2123,1.2732,-1.198;1.2455,2.6153,1.0786;.5976,3.1712,2.1378;1.2798,4.7722,.6985;.2219,.6079,.0516;-1.8916,1.5738,-.2774;-1.1631,1.3568,-1.5991;-3.2917,.9928,-.2115;1.3606,1.1776,.9179;.3806,-.9149,-.1109;-3.9835,1.2144,1.1363;1.3697,-1.5158,-.9016;-.4903,-1.7669,.5757;-5.3912,.6174,1.1758;1.4778,-2.8996,-1.0208;-.4053,-3.1513,.4809;1.6373,3.5849,.2314;.5826,-3.7013,-.3251;.6477,4.4626,1.8651;-1.9015,2.638,-.0175;-1.4746,.4241,-2.0839;-1.2613,2.1888,-2.2949;-3.2367,-.0787,-.436;-3.8826,1.4582,-1.0108;2.3252,.9552,.4659;1.3161,.7195,1.9044;-4.0315,2.2903,1.3428;-3.3726,.7735,1.9311;-1.258,-1.3263,1.1965;-5.8689,.7873,2.1455;-6.0312,1.0623,.406;-5.366,-.4638,1.0016;2.2451,-3.3379,-1.6445;-1.0964,-3.7843,1.0224;2.1653,3.3795,-.6861;.2228,5.2017,2.5272; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/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_RR CONF77 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 2136.5643643227 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 -0.0458953238 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382589 0.000000 4.597513 6.687583 0.000000 3.048274 6.782279 2.268413 0.000000 4.498891 8.232091 2.865384 2.837529 0.000000 5.784241 9.010421 3.144929 3.857280 1.360469 0.000000 6.042603 10.306382 4.497857 4.120603 2.190453 2.258365 0.000000 3.212655 6.102156 1.417760 1.415620 2.476324 3.326300 4.345008 0.000000 5.173446 7.495573 1.453456 2.316062 3.572849 3.818582 4.608717 2.346877 0.000000 4.198017 7.151514 2.320366 1.435159 3.815184 4.511891 4.786658 2.281152 1.524664 0.000000 6.263681 7.592422 2.441411 3.651040 4.988366 5.039050 6.000927 3.544401 1.517328 2.566906 0.000000 3.455995 6.804556 2.406332 2.409326 1.451174 2.458636 3.602199 1.540122 3.487543 3.568889 4.791089 0.000000 2.782772 4.563412 2.425263 2.449017 3.824292 4.669097 5.814381 1.539669 3.374025 3.123813 4.139501 2.529363 0.000000 7.394229 8.312313 3.017875 4.801819 5.413761 5.081218 6.368059 4.385185 2.550311 3.931636 1.531145 5.348751 5.013492 0.000000 1.767261 4.012942 3.746847 3.034146 4.582862 5.639405 6.489064 2.595464 4.535576 3.892767 5.338423 3.250453 1.401671 6.345448 0.000000 4.050308 4.016079 2.725537 3.589053 4.740153 5.292314 6.775528 2.534056 3.721744 3.865169 4.010445 3.494707 1.398447 4.626572 2.388502 0.000000 8.574794 8.764995 4.411863 6.120749 6.931586 6.581271 7.873527 5.724498 3.908133 5.111081 2.544222 6.779906 6.108706 1.529539 7.387511 5.482985 0.000000 2.682402 2.719548 4.855073 4.364026 5.905508 6.899753 7.864577 3.876849 5.649460 5.042355 6.209212 4.516192 2.443518 7.169700 1.393062 2.775839 8.023498 0.000000 4.546257 2.730398 4.107188 4.772430 6.027941 6.612576 8.103663 3.835302 5.011082 5.022313 5.097570 4.695654 2.443221 5.682752 2.781447 1.390321 6.288501 2.421632 0.000000 4.723891 9.110921 3.797666 3.068845 1.345865 2.210519 1.325013 3.301239 4.093486 4.019664 5.586639 2.518498 4.684518 6.166970 5.231906 5.769434 7.687468 6.606205 7.043503 0.000000 3.985398 1.761574 4.977651 5.063989 6.504504 7.300525 8.563514 4.340632 5.826647 5.500375 6.087491 5.094514 2.801875 6.866524 2.393321 2.388388 7.522534 1.388581 1.388451 7.383112 0.000000 6.521249 10.186572 4.104800 4.443465 2.094894 1.320771 1.362520 4.281206 4.402710 4.992600 5.645442 3.492338 5.735274 5.703494 6.627025 6.462473 7.192274 7.951041 7.810029 2.102034 8.452797 0.000000 5.781141 8.514104 2.063654 2.779247 3.332514 3.342928 3.897202 2.938428 1.095521 2.165216 2.162648 3.694457 4.223662 2.773579 5.360629 4.663237 4.205315 6.564337 6.000250 3.671712 6.815487 3.656743 0.000000 4.163750 6.473475 2.834982 2.086037 4.711911 5.446478 5.851072 2.733495 2.181532 1.096368 2.670468 4.197319 3.021115 4.158063 3.640207 3.583624 5.099253 4.570914 4.528224 5.003560 4.933898 6.033968 3.058387 0.000000 4.739273 8.098978 3.241968 2.052553 4.224527 4.906098 4.700196 3.194458 2.201268 1.088999 3.145396 4.268389 4.134981 4.487016 4.752616 4.947873 5.618781 5.917500 6.078977 4.090638 6.478571 5.110807 2.407946 1.790020 0.000000 5.976206 6.669090 2.668608 3.782081 5.444498 5.647050 6.724438 3.559644 2.136672 2.777309 1.096208 4.954535 3.726893 2.168487 4.847813 3.378785 2.779204 5.525025 4.277697 6.133829 5.265156 6.403727 3.055915 2.464447 3.535446 0.000000 6.801082 8.316302 3.368402 4.103304 5.657016 5.737614 6.368250 4.324075 2.124861 2.784200 1.097456 5.593719 4.961388 2.163275 6.036786 4.942166 2.786372 6.908202 5.963549 6.044403 6.857613 6.149852 2.510632 2.831823 3.008948 1.763379 0.000000 2.751790 6.672831 3.349562 2.708155 2.072921 3.269692 3.964435 2.171743 4.326308 4.073597 5.657811 1.088227 2.758918 6.349575 2.981449 3.917740 7.756333 4.217543 4.931447 2.728306 5.034395 4.132035 4.574983 4.606779 4.691148 5.728692 6.400797 0.000000 4.124480 6.640854 2.645511 3.339088 2.069018 2.565487 4.228478 2.154704 3.972332 4.339018 5.077779 1.088555 2.758240 5.377791 3.587915 3.348191 6.747467 4.656258 4.469088 3.333539 5.005193 3.802488 4.210318 4.876647 5.141546 5.180997 6.005796 1.772892 0.000000 7.846737 9.260489 3.383988 5.049790 5.293684 4.778823 5.897924 4.752807 2.778130 4.213589 2.155623 5.522162 5.643890 1.096554 6.978370 5.439632 2.162221 7.929350 6.595791 5.920037 7.744090 5.185267 2.551180 4.665117 4.573573 3.067303 2.500815 6.554399 5.601778 0.000000 7.140429 7.825243 2.673603 4.784610 5.044429 4.642690 6.257341 4.059588 2.776991 4.205321 2.155363 4.857304 4.594212 1.095162 5.979518 4.074080 2.160908 6.762512 5.129564 5.991003 6.384127 5.456812 3.072091 4.454776 4.931529 2.519536 3.063285 5.886009 4.689058 1.755329 0.000000 4.915899 4.867925 2.305035 3.827868 4.670923 4.955511 6.624215 2.691113 3.314259 3.875992 3.390690 3.633796 2.136259 3.726554 3.367929 1.081182 4.567379 3.857020 2.137806 5.782202 3.368041 6.131045 4.195601 3.724472 4.954323 2.852496 4.417389 4.310283 3.363375 4.559993 3.069196 0.000000 9.408228 9.440174 5.071424 6.956703 7.422602 6.891952 8.311294 6.443124 4.723139 6.040757 3.498479 7.343386 6.858896 2.180698 8.184509 6.157685 1.094268 8.808637 6.937925 8.236088 8.238439 7.486832 4.883036 6.109787 6.550664 3.787125 3.789151 8.366167 7.189328 2.505852 2.505518 5.160196 0.000000 9.020367 9.418095 5.023068 6.449655 7.470908 7.168493 8.203620 6.279506 4.226661 5.273060 2.809005 7.410393 6.729537 2.179289 7.945393 6.223658 1.095469 8.609096 7.029284 8.074599 8.183337 7.635327 4.440323 5.231570 5.596034 3.133647 2.603951 8.357285 7.506288 2.526668 3.078519 5.395626 1.768523 0.000000 8.408878 8.001202 4.570736 6.242800 7.293747 7.075929 8.466073 5.768446 4.226007 5.267118 2.809975 6.924481 5.870591 2.178506 7.078006 5.064721 1.095427 7.540570 5.665899 8.125945 6.901160 7.821724 4.760520 5.044967 5.895064 2.597836 3.153480 7.839323 6.845785 3.079350 2.523556 4.202005 1.768204 1.768131 0.000000 2.785882 2.860699 5.832556 5.059012 6.622270 7.706428 8.496765 4.747598 6.565507 5.801547 7.173951 5.266701 3.420433 8.200799 2.153633 3.857463 9.050475 1.081628 3.402443 7.198150 2.153383 8.701518 7.453339 5.308629 6.577344 6.491022 7.807183 4.784416 5.469936 8.944128 7.826068 4.938644 9.859938 9.594953 8.555181 0.000000 5.628442 2.880208 4.703436 5.676333 6.814840 7.245207 8.886220 4.687412 5.570539 5.771258 5.400270 5.537900 3.420417 5.773713 3.863847 2.153357 6.151670 3.403536 1.082409 7.899588 2.154454 8.471290 6.555525 5.244274 6.834390 4.520963 6.275330 5.871942 5.184776 6.754146 5.174927 2.469459 6.703504 6.944130 5.408783 4.298579 0.000000 4.129377 8.952179 4.254071 2.917708 2.131696 3.236573 2.154206 3.464528 4.459396 4.000451 5.975038 2.840561 4.685968 6.768820 4.964293 5.927024 8.258098 6.325508 7.114896 1.078313 7.264515 3.159842 4.187547 4.892627 3.968355 6.419055 6.354032 2.688900 3.808869 6.610876 6.656552 6.116208 8.904260 8.587449 8.622055 6.785916 8.054688 0.000000 7.591312 11.078852 4.841219 5.413918 3.135966 2.101193 2.155455 5.218415 5.049618 5.807828 6.129225 4.480846 6.663162 5.960362 7.628748 7.271733 7.372857 8.932790 8.622969 3.144131 9.355669 1.079472 4.190556 6.853440 5.876489 6.973681 6.586760 5.167438 4.655494 5.289462 5.735118 6.824837 7.532707 7.793977 8.103081 9.716894 9.206139 4.173586 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:1.5133,-2.662,1.1299;5.5425,.4586,-.6021;-1.1294,.8132,-.3111;-.8515,-.7472,1.3118;-2.3986,-1.6942,-.8702;-3.2785,-1.0359,-1.6723;-4.3801,-2.2914,-.1524;-.4691,-.4041,-.0073;-1.7492,1.3459,.8908;-1.124,.4898,1.9866;-1.486,2.8356,1.0092;-.9653,-1.4936,-.9761;1.055,-.2257,-.1343;-2.1136,3.6595,-.1184;1.9909,-1.1586,.3332;1.556,.9171,-.7656;-1.831,5.1559,.0244;3.3626,-.9574,.1975;2.9188,1.1445,-.9203;-3.0752,-2.4302,.0309;3.8088,.1985,-.4294;-4.4495,-1.429,-1.2049;-2.8241,1.1474,.818;-.1931,.9305,2.3622;-1.7977,.2799,2.8161;-.4022,2.9981,1.0375;-1.8856,3.1678,1.9758;-.4665,-2.4382,-.7682;-.7381,-1.1885,-1.9961;-3.1963,3.4864,-.13;-1.7323,3.3016,-1.0807;.8529,1.6484,-1.1396;-2.2885,5.7271,-.7891;-2.2269,5.5448,.9689;-.7543,5.3573,.0084;4.0641,-1.6892,.5747;3.2758,2.0409,-1.4109;-2.5843,-3.0331,.7781;-5.3787,-1.09,-1.6374; 0.3093051 0.1620825 0.1211118 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.97D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.75D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27236684385 -1817.27236684 1 1.811341373265e+03 -8.548897643937e+03 2.783770862228e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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 5.0134 247.30 0.0035 0.000 87 90 0.28702 88 90 0.31253 88 91 0.13211 89 90 -0.14568 89 91 0.52223 -1817.08812704 2 Singlet-A 5.4500 227.49 0.1326 0.000 86 90 -0.14557 87 90 0.27260 87 91 -0.12712 88 90 -0.18602 88 91 -0.14455 89 90 0.55492 89 91 0.13594 3 Singlet-A 5.5423 223.71 0.0269 0.000 86 90 0.24222 87 90 -0.29758 88 90 0.43638 88 91 -0.28402 89 90 0.25504 4 Singlet-A 5.6306 220.20 0.0478 0.000 86 91 0.25151 87 91 -0.39602 88 90 0.14557 88 91 0.45645 89 90 0.13502 89 91 -0.13408 5 Singlet-A 5.7656 215.04 0.0022 0.000 87 92 -0.10380 89 92 0.57782 89 93 0.36118 6 Singlet-A 5.8094 213.42 0.0184 0.000 85 90 -0.35913 86 90 0.51312 87 90 0.27155 87 91 0.11788 7 Singlet-A 5.9309 209.05 0.0324 0.000 85 91 -0.26820 86 91 0.50714 87 90 -0.12694 87 91 0.32340 89 91 0.15863 8 Singlet-A 6.0038 206.51 0.4242 0.000 85 90 0.45623 85 91 -0.10893 87 90 0.29745 87 91 0.21817 88 90 0.17951 89 91 -0.25191 9 Singlet-A 6.0271 205.71 0.0057 0.000 87 92 0.35505 87 93 0.23236 88 92 0.44334 88 93 0.27612 10 Singlet-A 6.0747 204.10 0.2239 0.000 85 90 0.24582 85 91 0.31051 86 90 0.24630 86 91 -0.14184 87 90 -0.18863 87 91 0.12853 88 90 -0.22724 88 91 0.23347 89 90 0.12414 89 91 0.24457 PT53714.900S Wed Sep 8 23:06:30 2021 -101.56518 -101.56346 -19.14779 -19.14027 -14.40606 -14.34478 -14.31344 -10.30443 -10.25793 -10.25324 -10.24127 -10.22737 -10.22482 -10.22269 -10.22251 -10.20914 -10.20287 -10.19597 -10.19538 -10.16515 -10.16026 -10.15187 -9.47972 -9.47834 -7.24427 -7.24295 -7.23463 -7.23422 -7.23327 -7.23262 -1.11051 -1.08667 -1.01050 -0.91905 -0.91349 -0.88349 -0.85504 -0.84052 -0.81578 -0.78187 -0.76154 -0.74628 -0.73255 -0.68632 -0.65015 -0.63844 -0.63327 -0.61274 -0.60634 -0.59531 -0.57656 -0.55034 -0.54220 -0.52296 -0.50933 -0.49344 -0.48826 -0.47348 -0.46765 -0.45970 -0.45122 -0.44733 -0.44405 -0.43458 -0.42775 -0.42173 -0.41542 -0.40904 -0.39835 -0.39268 -0.38511 -0.38356 -0.37250 -0.36906 -0.35814 -0.34346 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0.35007 0.35840 0.36063 0.37023 0.37715 0.38702 0.39248 0.39844 0.40205 0.41284 0.41606 0.41976 0.42102 0.42926 0.43924 0.44317 0.44852 0.45192 0.45614 0.46124 0.46412 0.47001 0.48009 0.48194 0.48447 0.48768 0.49442 0.49983 0.50310 0.52427 0.52768 0.53213 0.54738 0.55265 0.55744 0.56188 0.56912 0.57943 0.58421 0.59299 0.59798 0.60099 0.60419 0.61169 0.61882 0.62577 0.63049 0.63447 0.63845 0.64103 0.65207 0.65346 0.65917 0.66060 0.67294 0.67915 0.68269 0.68715 0.69412 0.69783 0.69926 0.70306 0.71126 0.71343 0.71987 0.72607 0.72832 0.73921 0.74323 0.74843 0.75173 0.76463 0.77189 0.77398 0.78249 0.79086 0.79408 0.80251 0.81014 0.81316 0.82459 0.83218 0.84266 0.84775 0.85008 0.85780 0.86146 0.86375 0.87453 0.88233 0.88614 0.89586 0.89959 0.90375 0.90928 0.91420 0.91933 0.92728 0.93329 0.93663 0.94603 0.95191 0.95950 0.96964 0.97491 0.98266 0.99222 0.99925 1.00344 1.00377 1.00701 1.01921 1.02414 1.03471 1.04557 1.05342 1.07552 1.07985 1.09878 1.10345 1.11441 1.13220 1.15478 1.15818 1.16758 1.17952 1.19792 1.20434 1.20991 1.21337 1.23118 1.24364 1.24771 1.26102 1.26869 1.27349 1.27894 1.30139 1.30967 1.32134 1.32644 1.32819 1.34376 1.35131 1.35552 1.36700 1.38902 1.39382 1.40778 1.42677 1.44880 1.46454 1.47178 1.48634 1.49888 1.51104 1.51628 1.52670 1.53117 1.54455 1.55228 1.56609 1.56828 1.57193 1.57781 1.58215 1.59004 1.60094 1.61107 1.61398 1.62034 1.62412 1.62974 1.64211 1.65980 1.67151 1.67768 1.69150 1.69717 1.70145 1.70299 1.71020 1.71599 1.72536 1.73856 1.74405 1.75056 1.75716 1.76995 1.77086 1.78655 1.79142 1.79744 1.80521 1.81415 1.81646 1.82564 1.85181 1.85949 1.86711 1.87336 1.88678 1.90843 1.91211 1.92196 1.92717 1.94188 1.94467 1.95589 1.95868 1.97440 1.98740 1.99581 2.00417 2.01351 2.02053 2.03520 2.05424 2.07880 2.08132 2.09962 2.10417 2.11725 2.13437 2.14307 2.15855 2.16619 2.19514 2.19900 2.21862 2.23587 2.24097 2.25105 2.25291 2.26995 2.27645 2.28895 2.30095 2.30505 2.31047 2.31880 2.34707 2.35500 2.37296 2.38713 2.38913 2.39746 2.40483 2.41077 2.43003 2.45030 2.45718 2.46656 2.47649 2.51392 2.52341 2.52600 2.53079 2.54969 2.55940 2.56250 2.56814 2.58728 2.59917 2.60477 2.61487 2.61565 2.62811 2.63540 2.65158 2.65620 2.66194 2.67686 2.68091 2.69235 2.70359 2.70468 2.73239 2.73738 2.74398 2.75386 2.76394 2.76963 2.77818 2.78218 2.79437 2.80113 2.81680 2.82726 2.82987 2.83423 2.84589 2.86331 2.86449 2.88067 2.90216 2.90991 2.92241 2.92721 2.93278 2.95022 2.95623 2.97181 2.98226 2.99980 3.00489 3.05769 3.07832 3.08528 3.09402 3.10199 3.12894 3.13124 3.14377 3.16399 3.17671 3.20019 3.21289 3.22178 3.23512 3.25769 3.28905 3.36263 3.39215 3.41109 3.44117 3.49752 3.51686 3.52915 3.56122 3.57730 3.67451 3.67515 3.68448 3.78755 3.80400 3.81013 3.81179 3.81898 3.83588 3.84784 3.84835 3.86670 3.88655 3.94572 3.98609 4.00164 4.06724 4.07686 4.10776 4.13307 4.15434 4.16701 4.20597 4.27174 4.28636 4.31088 4.40217 4.46561 4.64222 4.81171 4.82721 5.10106 5.19632 5.27338 5.44396 5.44517 5.51965 5.57225 5.78020 9.76789 9.82869 23.47824 23.75207 23.84196 23.86606 23.88370 23.89231 23.90034 23.93708 23.94441 23.94746 23.96130 23.98212 24.03280 24.06586 24.15380 25.82735 25.93066 26.11155 26.34131 26.58302 26.73936 35.48271 35.54424 35.68036 49.97891 50.01216 215.75853 215.83195 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 0.467319 0.387418 0.082998 0.030444 0.141381 -0.136554 -0.252755 -0.309803 0.543069 -0.559208 -0.692114 -0.951586 0.204442 -0.010174 -0.467522 -0.328493 -0.660670 -0.148875 -0.867025 0.017960 0.490869 -0.046126 0.205935 0.196719 0.208384 0.171836 0.164509 0.230953 0.224883 0.151407 0.150358 0.183843 0.147916 0.143568 0.141935 0.193629 0.182939 0.193693 0.172498 -0.00000 2.3404 3.0950 1.5549 4.1802 -168.6060 -141.4604 -143.9482 -12.2652 -4.9223 3.5647 -17.2678 9.8778 7.3900 -12.2652 -4.9223 3.5647 36.5609 0.3491 25.5308 28.7897 59.6094 4.3351 -0.7761 6.7677 -0.1171 -13.8248 -7724.3319 -3874.4417 -915.5069 -402.9803 160.3706 -74.6689 -41.6387 -55.4423 -7.9661 -1987.1254 -1357.4976 -774.9019 6.4525 -25.2274 -3.9733 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-09-08T00:00:00.000 0 Electronic spectrum propiconazole_RR CONF77 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2723668 RMSD=8.341e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 2.5583096375 -0.5745652907 -1.8095760078 0 0.7138798554 -5.4516353577 -0.4737114573 0 -1.0175982859 0.9054440384 0.6722750286 0 0.2123068012 1.2731833514 -1.1979652724 0 1.2455445259 2.6152692249 1.0786105478 0 0.5976059964 3.1712418164 2.1378298642 0 1.2798135305 4.7722168429 0.6984949835 0 0.2218555206 0.6079277267 0.0515644065 0 -1.8916003708 1.5737878923 -0.2774468789 0 -1.1631095927 1.3567801668 -1.5991162462 0 -3.2917500201 0.9928243924 -0.2115170619 0 1.3606376879 1.1776170868 0.9179396994 0 0.3805721233 -0.9148954838 -0.1109138909 0 -3.9835253355 1.2144468374 1.1363461632 0 1.3697073584 -1.515835724 -0.9015862595 0 -0.4902920695 -1.766852455 0.5756858444 0 -5.3911594972 0.617370178 1.1757745632 0 1.4777996476 -2.8995701233 -1.0208245926 0 -0.4052535309 -3.1513257812 0.48085081 0 1.6372939936 3.5848990248 0.2314377054 0 0.5825527031 -3.7012583975 -0.3251327357 0 0.6477096954 4.4625819706 1.8651279942 0 -1.9014681113 2.6379740069 -0.0174935893 0 -1.4745944236 0.4240540036 -2.0839076901 0 -1.261279107 2.1887499955 -2.2948953236 0 -3.2367318965 -0.0787394542 -0.436009768 0 -3.8825499506 1.4581596611 -1.0107838696 0 2.3252315965 0.9551815101 0.4659233331 0 1.3160748029 0.7195002608 1.9043954807 0 -4.0315472795 2.2903178526 1.3428061168 0 -3.3725967997 0.7734655876 1.931129925 0 -1.2580282155 -1.3262719722 1.1965116573 0 -5.8688907218 0.7872620364 2.1454817888 0 -6.0311525534 1.062282266 0.4060254996 0 -5.365956259 -0.4638352208 1.0016474301 0 2.2451444588 -3.3378643814 -1.6445228507 0 -1.0963939238 -3.7842786356 1.0224267027 0 2.1653048956 3.3795471901 -0.6860559047 0 0.2227755494 5.2017349889 2.5272028381 Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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:2.5583,-.5746,-1.8096;.7139,-5.4516,-.4737;-1.0176,.9054,.6723;.2123,1.2732,-1.198;1.2455,2.6153,1.0786;.5976,3.1712,2.1378;1.2798,4.7722,.6985;.2219,.6079,.0516;-1.8916,1.5738,-.2774;-1.1631,1.3568,-1.5991;-3.2917,.9928,-.2115;1.3606,1.1776,.9179;.3806,-.9149,-.1109;-3.9835,1.2144,1.1363;1.3697,-1.5158,-.9016;-.4903,-1.7669,.5757;-5.3912,.6174,1.1758;1.4778,-2.8996,-1.0208;-.4053,-3.1513,.4809;1.6373,3.5849,.2314;.5826,-3.7013,-.3251;.6477,4.4626,1.8651;-1.9015,2.638,-.0175;-1.4746,.4241,-2.0839;-1.2613,2.1888,-2.2949;-3.2367,-.0787,-.436;-3.8826,1.4582,-1.0108;2.3252,.9552,.4659;1.3161,.7195,1.9044;-4.0315,2.2903,1.3428;-3.3726,.7735,1.9311;-1.258,-1.3263,1.1965;-5.8689,.7873,2.1455;-6.0312,1.0623,.406;-5.366,-.4638,1.0016;2.2451,-3.3379,-1.6445;-1.0964,-3.7843,1.0224;2.1653,3.3795,-.6861;.2228,5.2017,2.5272; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/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_RR CONF77 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 2136.5643643227 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 -0.0458953238 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382589 0.000000 4.597513 6.687583 0.000000 3.048274 6.782279 2.268413 0.000000 4.498891 8.232091 2.865384 2.837529 0.000000 5.784241 9.010421 3.144929 3.857280 1.360469 0.000000 6.042603 10.306382 4.497857 4.120603 2.190453 2.258365 0.000000 3.212655 6.102156 1.417760 1.415620 2.476324 3.326300 4.345008 0.000000 5.173446 7.495573 1.453456 2.316062 3.572849 3.818582 4.608717 2.346877 0.000000 4.198017 7.151514 2.320366 1.435159 3.815184 4.511891 4.786658 2.281152 1.524664 0.000000 6.263681 7.592422 2.441411 3.651040 4.988366 5.039050 6.000927 3.544401 1.517328 2.566906 0.000000 3.455995 6.804556 2.406332 2.409326 1.451174 2.458636 3.602199 1.540122 3.487543 3.568889 4.791089 0.000000 2.782772 4.563412 2.425263 2.449017 3.824292 4.669097 5.814381 1.539669 3.374025 3.123813 4.139501 2.529363 0.000000 7.394229 8.312313 3.017875 4.801819 5.413761 5.081218 6.368059 4.385185 2.550311 3.931636 1.531145 5.348751 5.013492 0.000000 1.767261 4.012942 3.746847 3.034146 4.582862 5.639405 6.489064 2.595464 4.535576 3.892767 5.338423 3.250453 1.401671 6.345448 0.000000 4.050308 4.016079 2.725537 3.589053 4.740153 5.292314 6.775528 2.534056 3.721744 3.865169 4.010445 3.494707 1.398447 4.626572 2.388502 0.000000 8.574794 8.764995 4.411863 6.120749 6.931586 6.581271 7.873527 5.724498 3.908133 5.111081 2.544222 6.779906 6.108706 1.529539 7.387511 5.482985 0.000000 2.682402 2.719548 4.855073 4.364026 5.905508 6.899753 7.864577 3.876849 5.649460 5.042355 6.209212 4.516192 2.443518 7.169700 1.393062 2.775839 8.023498 0.000000 4.546257 2.730398 4.107188 4.772430 6.027941 6.612576 8.103663 3.835302 5.011082 5.022313 5.097570 4.695654 2.443221 5.682752 2.781447 1.390321 6.288501 2.421632 0.000000 4.723891 9.110921 3.797666 3.068845 1.345865 2.210519 1.325013 3.301239 4.093486 4.019664 5.586639 2.518498 4.684518 6.166970 5.231906 5.769434 7.687468 6.606205 7.043503 0.000000 3.985398 1.761574 4.977651 5.063989 6.504504 7.300525 8.563514 4.340632 5.826647 5.500375 6.087491 5.094514 2.801875 6.866524 2.393321 2.388388 7.522534 1.388581 1.388451 7.383112 0.000000 6.521249 10.186572 4.104800 4.443465 2.094894 1.320771 1.362520 4.281206 4.402710 4.992600 5.645442 3.492338 5.735274 5.703494 6.627025 6.462473 7.192274 7.951041 7.810029 2.102034 8.452797 0.000000 5.781141 8.514104 2.063654 2.779247 3.332514 3.342928 3.897202 2.938428 1.095521 2.165216 2.162648 3.694457 4.223662 2.773579 5.360629 4.663237 4.205315 6.564337 6.000250 3.671712 6.815487 3.656743 0.000000 4.163750 6.473475 2.834982 2.086037 4.711911 5.446478 5.851072 2.733495 2.181532 1.096368 2.670468 4.197319 3.021115 4.158063 3.640207 3.583624 5.099253 4.570914 4.528224 5.003560 4.933898 6.033968 3.058387 0.000000 4.739273 8.098978 3.241968 2.052553 4.224527 4.906098 4.700196 3.194458 2.201268 1.088999 3.145396 4.268389 4.134981 4.487016 4.752616 4.947873 5.618781 5.917500 6.078977 4.090638 6.478571 5.110807 2.407946 1.790020 0.000000 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4.655494 5.289462 5.735118 6.824837 7.532707 7.793977 8.103081 9.716894 9.206139 4.173586 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:1.5133,-2.662,1.1299;5.5425,.4586,-.6021;-1.1294,.8132,-.3111;-.8515,-.7472,1.3118;-2.3986,-1.6942,-.8702;-3.2785,-1.0359,-1.6723;-4.3801,-2.2914,-.1524;-.4691,-.4041,-.0073;-1.7492,1.3459,.8908;-1.124,.4898,1.9866;-1.486,2.8356,1.0092;-.9653,-1.4936,-.9761;1.055,-.2257,-.1343;-2.1136,3.6595,-.1184;1.9909,-1.1586,.3332;1.556,.9171,-.7656;-1.831,5.1559,.0244;3.3626,-.9574,.1975;2.9188,1.1445,-.9203;-3.0752,-2.4302,.0309;3.8088,.1985,-.4294;-4.4495,-1.429,-1.2049;-2.8241,1.1474,.818;-.1931,.9305,2.3622;-1.7977,.2799,2.8161;-.4022,2.9981,1.0375;-1.8856,3.1678,1.9758;-.4665,-2.4382,-.7682;-.7381,-1.1885,-1.9961;-3.1963,3.4864,-.13;-1.7323,3.3016,-1.0807;.8529,1.6484,-1.1396;-2.2885,5.7271,-.7891;-2.2269,5.5448,.9689;-.7543,5.3573,.0084;4.0641,-1.6892,.5747;3.2758,2.0409,-1.4109;-2.5843,-3.0331,.7781;-5.3787,-1.09,-1.6374; 0.3093051 0.1620825 0.1211118 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= 4.39D-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= 1128 1128 1128 1128 1128 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27691702761 -1817.34269583430 -0.065778806686 -1817.34260950355 0.000086330746 -1817.34315827917 -0.000548775622 -1817.34319468929 -0.000036410116 -1817.34319894772 -0.000004258437 -1817.34319943170 -0.000000483971 -1817.34319946469 -0.000000032993 -1817.34319947011 -0.000000005417 -1817.34319947043 -0.000000000323 -1817.34319947061 -0.000000000176 -1817.34319947049 0.000000000116 -1817.34319947 12 1.811019676035e+03 -8.549016145973e+03 2.784140228868e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 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. 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2.82871 2.83514 2.83969 2.84637 2.85519 2.86053 2.86856 2.87158 2.87733 2.88925 2.89478 2.90833 2.91203 2.91548 2.92303 2.92381 2.93537 2.94154 2.95367 2.95940 2.96515 2.96887 2.97718 2.98276 2.98985 3.00176 3.00961 3.01916 3.03691 3.04622 3.05120 3.06432 3.06821 3.07902 3.08883 3.10927 3.11545 3.12145 3.12962 3.14104 3.14333 3.15411 3.15887 3.16589 3.16908 3.17759 3.18713 3.19517 3.19872 3.20993 3.21411 3.21748 3.22037 3.22819 3.23788 3.24993 3.25777 3.26282 3.26990 3.27836 3.28168 3.29190 3.29478 3.30817 3.30904 3.31586 3.32126 3.32192 3.33163 3.34150 3.35122 3.35890 3.37177 3.38302 3.38821 3.39727 3.39995 3.41161 3.41841 3.42350 3.43531 3.43851 3.44936 3.46072 3.47041 3.47328 3.50075 3.50223 3.51308 3.52548 3.53709 3.55743 3.55831 3.57584 3.59130 3.60008 3.61013 3.61685 3.62186 3.62533 3.63957 3.64510 3.65596 3.66999 3.67360 3.68549 3.68789 3.68981 3.70359 3.71777 3.72513 3.74580 3.75766 3.76811 3.78954 3.79967 3.80441 3.83326 3.83792 3.84341 3.85766 3.87283 3.87610 3.89011 3.90009 3.90846 3.92479 3.94039 3.94525 3.95414 3.97099 3.98282 4.00498 4.01527 4.02214 4.03523 4.04494 4.04852 4.07175 4.07952 4.08830 4.09239 4.09850 4.12015 4.13060 4.14694 4.15694 4.17438 4.17766 4.18850 4.20045 4.20568 4.21950 4.22736 4.23457 4.24985 4.25299 4.26057 4.27441 4.27841 4.29566 4.31284 4.32111 4.32520 4.33262 4.33753 4.34044 4.36128 4.37491 4.37908 4.38631 4.39103 4.40118 4.40741 4.41422 4.42440 4.42592 4.43661 4.44959 4.45389 4.47721 4.48733 4.49150 4.50006 4.50218 4.51643 4.52465 4.53657 4.54279 4.55099 4.56698 4.57956 4.58666 4.58845 4.60750 4.61134 4.62518 4.63985 4.64066 4.65276 4.66639 4.67435 4.69912 4.70628 4.71224 4.72216 4.76130 4.77083 4.77969 4.79532 4.81084 4.83602 4.86370 4.87494 4.88527 4.90015 4.90885 4.93408 4.93917 4.96294 4.97047 5.00292 5.02279 5.02619 5.06577 5.11217 5.11973 5.14998 5.15191 5.19738 5.22085 5.22511 5.24484 5.26143 5.26226 5.27290 5.28694 5.29310 5.32737 5.35818 5.37083 5.41067 5.42812 5.44331 5.46440 5.48171 5.49629 5.52183 5.53248 5.56675 5.58236 5.59364 5.61790 5.64143 5.67354 5.71177 5.72673 5.74354 5.75409 5.76243 5.78359 5.79949 5.80266 5.81790 5.82431 5.85120 5.85449 5.86178 5.87351 5.87993 5.89944 5.92219 5.96456 5.98085 6.00223 6.07740 6.08910 6.12333 6.15366 6.17426 6.21165 6.24981 6.42621 6.49777 6.51384 6.55785 6.58825 6.68593 6.73803 7.09426 7.11884 7.15331 7.18100 7.18455 7.18781 7.19014 7.20205 7.25266 7.25916 7.26720 7.27904 7.29798 7.30331 7.32647 7.33733 7.36056 7.37320 7.38438 7.39556 7.40509 7.41881 7.43161 7.43608 7.45336 7.45502 7.47728 7.51822 7.53905 7.57335 7.58775 7.61207 7.62239 7.63576 7.68746 7.72051 7.73218 7.74905 7.79201 7.82099 7.82161 7.84676 7.85347 7.88209 7.90037 7.91490 7.94224 7.95962 7.96489 7.97415 7.98151 8.01536 8.03765 8.06086 8.09158 8.13410 8.17811 8.19894 8.25249 8.26300 8.27901 8.29523 8.31993 8.33886 8.39506 8.41729 8.44036 8.45786 8.54242 8.67022 8.70177 8.76697 8.81143 8.87672 9.35323 10.02545 10.08940 10.18967 10.44713 10.49928 10.53657 10.55334 10.58128 10.67255 10.71130 10.79477 10.91382 10.98383 11.09153 11.28453 11.49138 12.29515 14.52785 14.54265 14.57083 14.61071 14.64021 14.71806 14.91488 14.96131 15.05469 15.31139 24.00146 24.27095 24.38677 24.42745 24.47730 24.52303 24.52932 24.58604 24.91529 24.94333 24.98545 25.14998 25.33378 25.39167 25.77151 26.02421 26.20454 27.07846 27.27554 28.10883 28.44436 36.18535 36.22386 36.33302 50.36175 50.39379 216.03319 216.11758 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 -0.563398 -0.347522 -0.612379 -0.658659 -0.419097 -0.560417 -0.960904 1.073736 0.339045 -0.112708 -0.728410 -0.285703 0.684623 -0.094228 0.923831 -0.144757 -0.627795 -1.239595 -0.929002 0.499209 1.269026 0.487425 0.173941 0.174674 0.172843 0.193053 0.155918 0.206640 0.185416 0.157767 0.160368 0.199730 0.146221 0.154146 0.156611 0.166691 0.168161 0.237854 0.197641 -0.00000 2.2748 3.0047 1.5032 4.0574 -168.2763 -141.2746 -143.4956 -12.0075 -4.7799 3.4338 -17.2608 9.7409 7.5199 -12.0075 -4.7799 3.4338 34.5638 -1.1910 24.9971 28.1588 58.3449 4.4651 -0.2884 6.0790 -0.1998 -13.1316 -7713.8372 -3875.9435 -914.6274 -396.5357 159.6086 -70.3550 -40.0447 -54.4180 -8.6536 -1980.5153 -1353.9362 -774.1889 6.6704 -25.3606 -3.5571 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-09-09T00:00:00.000 0 Single Point propiconazole_RRCONF77 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3431995 RMSD=6.060e-09 Dipole=-1.0729117,-1.0359158,-0.5691535 Quadrupole=11.055125,-14.299044,3.243919,-4.9719557,1.2932427,-5.29587 PG=C01 [X(C15H17Cl2N3O2)] 0 2.5583096375 -0.5745652907 -1.8095760078 0 0.7138798554 -5.4516353577 -0.4737114573 0 -1.0175982859 0.9054440384 0.6722750286 0 0.2123068012 1.2731833514 -1.1979652724 0 1.2455445259 2.6152692249 1.0786105478 0 0.5976059964 3.1712418164 2.1378298642 0 1.2798135305 4.7722168429 0.6984949835 0 0.2218555206 0.6079277267 0.0515644065 0 -1.8916003708 1.5737878923 -0.2774468789 0 -1.1631095927 1.3567801668 -1.5991162462 0 -3.2917500201 0.9928243924 -0.2115170619 0 1.3606376879 1.1776170868 0.9179396994 0 0.3805721233 -0.9148954838 -0.1109138909 0 -3.9835253355 1.2144468374 1.1363461632 0 1.3697073584 -1.515835724 -0.9015862595 0 -0.4902920695 -1.766852455 0.5756858444 0 -5.3911594972 0.617370178 1.1757745632 0 1.4777996476 -2.8995701233 -1.0208245926 0 -0.4052535309 -3.1513257812 0.48085081 0 1.6372939936 3.5848990248 0.2314377054 0 0.5825527031 -3.7012583975 -0.3251327357 0 0.6477096954 4.4625819706 1.8651279942 0 -1.9014681113 2.6379740069 -0.0174935893 0 -1.4745944236 0.4240540036 -2.0839076901 0 -1.261279107 2.1887499955 -2.2948953236 0 -3.2367318965 -0.0787394542 -0.436009768 0 -3.8825499506 1.4581596611 -1.0107838696 0 2.3252315965 0.9551815101 0.4659233331 0 1.3160748029 0.7195002608 1.9043954807 0 -4.0315472795 2.2903178526 1.3428061168 0 -3.3725967997 0.7734655876 1.931129925 0 -1.2580282155 -1.3262719722 1.1965116573 0 -5.8688907218 0.7872620364 2.1454817888 0 -6.0311525534 1.062282266 0.4060254996 0 -5.365956259 -0.4638352208 1.0016474301 0 2.2451444588 -3.3378643814 -1.6445228507 0 -1.0963939238 -3.7842786356 1.0224267027 0 2.1653048956 3.3795471901 -0.6860559047 0 0.2227755494 5.2017349889 2.5272028381