Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RS CONF68 octanol EM64L-G16RevC.01 20-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 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2673681/Gau-76353.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2673681/" oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/octanol/CONF chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/octanol/CONF68/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=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 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=2,14=-2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RS CONF68 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) 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 1.7658 1.7615 1.4202 1.4521 1.4154 1.4379 1.3622 1.4514 1.3487 1.324 1.3261 1.3638 1.5407 1.5378 1.5293 1.5277 1.0933 1.0909 1.0968 1.5364 1.0969 1.0974 1.091 1.0884 1.4028 1.4001 1.5323 1.0968 1.0982 1.3949 1.3921 1.0833 1.0956 1.0965 1.0954 1.3919 1.0832 1.3911 1.0839 1.0802 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 109.3052 105.8873 121.2283 109.7002 128.7507 102.2973 102.578 106.4908 108.3208 111.2667 107.1056 110.9791 112.4041 102.3207 109.2814 107.1561 114.306 111.6195 111.5035 102.3673 107.7583 110.4737 114.298 111.898 109.7285 114.5102 107.7203 107.7705 109.6563 109.9161 106.9752 111.8616 109.3823 108.0858 107.6845 110.4091 109.3947 123.9633 118.8139 117.1562 114.2277 107.9867 109.7576 109.0612 109.5801 105.8802 122.0895 115.9778 121.9277 122.3474 118.3468 119.3054 110.8852 111.0271 112.1593 107.6959 107.2769 107.5894 118.6839 120.4737 120.8415 118.4869 120.6762 120.8363 110.3013 122.5342 127.1645 118.9095 119.7012 121.3888 115.1181 121.6089 123.2722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -9.2904 -124.1979 111.7668 -13.3562 108.1612 -130.8799 29.8892 145.6172 -91.3519 -37.408 -158.2423 81.8948 -174.6924 -0.656 94.4474 -146.3348 -27.3084 -78.3473 40.8705 159.8969 0.7591 -179.146 174.2178 -5.6873 0.3629 -179.3138 -0.4939 179.4056 0.0699 179.7406 -179.1641 60.6209 -58.7542 66.3318 -53.8832 -173.2583 -55.8124 -176.0274 64.5976 50.4798 -132.5778 168.8699 -14.1878 -71.2088 105.7336 30.4921 146.6975 -87.8065 -87.5104 28.6949 154.1909 144.7812 -99.0135 26.4825 171.5174 49.2553 -65.8489 -74.5257 163.2122 48.108 53.242 -69.0201 175.8757 -66.1516 172.3402 57.3605 55.0514 -66.4568 178.5636 172.3844 50.8762 -64.1035 -1.0583 178.0952 -178.0474 1.1061 -178.1495 1.6165 -0.9995 178.7665 -175.3371 -55.6523 64.7539 -54.423 65.2617 -174.3321 61.0551 -179.2601 -58.8539 178.6615 -0.9832 -0.5408 179.8146 0.3263 -179.9362 -179.4376 0.2999 -179.9211 -0.1828 -0.2778 179.4605 -179.9755 0.2882 0.2875 -179.4488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2156.3736085951 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.23D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.11D-07 NBFU= 599 Berny optimization. local minimum Step number 9 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00310 0.00341 0.00354 0.00423 0.00840 0.00935 0.01376 0.01454 0.01571 0.02099 0.02148 0.02159 0.02177 0.02198 0.02200 0.02201 0.02420 0.02438 0.02570 0.03193 0.03324 0.03406 0.03818 0.04474 0.04754 0.04782 0.04888 0.05216 0.05378 0.05488 0.05514 0.05778 0.05942 0.06570 0.07483 0.08556 0.08603 0.08728 0.09451 0.10393 0.10935 0.11132 0.12392 0.12399 0.13460 0.15160 0.15697 0.15937 0.15999 0.16000 0.16000 0.16003 0.16007 0.16012 0.16045 0.19203 0.20792 0.21889 0.22025 0.22311 0.22396 0.23465 0.23829 0.24604 0.24689 0.24996 0.25122 0.27603 0.27786 0.28702 0.28767 0.28996 0.29150 0.29288 0.29521 0.32213 0.33824 0.33946 0.34023 0.34040 0.34047 0.34064 0.34171 0.34196 0.34450 0.34649 0.34719 0.35122 0.35169 0.35524 0.35614 0.35785 0.35940 0.36194 0.37370 0.38066 0.39159 0.40275 0.42068 0.42267 0.44401 0.46182 0.46526 0.47014 0.48531 0.50288 0.52028 0.53160 0.59327 0.62049 -5.07407131e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33630 3.32994 2.68675 2.75116 2.67356 2.71947 2.57136 2.74586 2.54365 2.49587 2.50402 2.57438 2.91048 2.90583 2.88686 2.88367 2.06111 2.05716 2.06867 2.90269 2.07027 2.07063 2.05848 2.05344 2.64608 2.64147 2.89550 2.06958 2.07205 2.63136 2.62721 2.04421 2.06798 2.06990 2.06727 2.62420 2.04397 2.62319 2.04528 2.03809 2.03984 1.91151 1.85413 2.11980 1.91179 2.24809 1.79360 1.79712 1.85421 1.88943 1.94237 1.87258 1.93753 1.96290 1.78543 1.90997 1.86436 2.00069 1.94559 1.94590 1.79000 1.87986 1.92454 1.99330 1.95245 1.91806 1.99629 1.88014 1.88589 1.91113 1.91812 1.86764 1.95747 1.90560 1.88611 1.88041 1.92544 1.90845 2.16222 2.07540 2.04439 1.99375 1.88309 1.91652 1.90264 1.91297 1.84904 2.13214 2.02240 2.12850 2.13493 2.06985 2.07840 1.93421 1.93678 1.95739 1.87981 1.87317 1.87920 2.07116 2.10271 2.10928 2.06791 2.10521 2.11006 1.92235 2.14262 2.21821 2.07532 2.08851 2.11934 1.99988 2.12722 2.15607 -0.16848 -2.17500 1.94252 -0.22027 1.90823 -2.26604 0.51842 2.53637 -1.59569 -0.64412 -2.75258 1.43767 -3.06671 -0.00747 1.64602 -2.55430 -0.48009 -1.39594 0.68693 2.76114 0.00866 -3.13287 3.06009 -0.08144 0.00405 -3.13231 -0.00573 3.13580 0.00092 3.13718 -3.11092 1.07470 -1.00745 1.17783 -0.91974 -3.00188 -0.95760 -3.05517 1.14587 0.88724 -2.30809 2.94865 -0.24668 -1.23623 1.85163 0.51702 2.54545 -1.54514 -1.54823 0.48019 2.67279 2.50371 -1.75105 0.44155 3.00418 0.87529 -1.13686 -1.28550 2.86878 0.85664 0.94558 -1.18332 3.08772 -1.15439 3.01027 1.00264 0.95747 -1.16106 3.11450 3.00423 0.88570 -1.12192 -0.01367 3.10814 -3.10242 0.01939 -3.10783 0.02904 -0.01636 3.12052 -3.05452 -0.96681 1.13566 -0.94682 1.14089 -3.03982 1.06972 -3.12576 -1.02328 3.11193 -0.02097 -0.01105 3.13924 0.00502 3.14151 -3.13184 0.00465 -3.13715 -0.00116 -0.00429 3.13171 3.14006 0.00411 0.00359 -3.13237 -0.00000 -0.00000 -0.00002 -0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 -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 0.00001 -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 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 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-0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00003 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00000 -0.00031 -0.00031 -0.00027 0.00029 0.00027 0.00026 0.00020 0.00016 0.00017 -0.00001 -0.00002 0.00000 -0.00010 -0.00026 -0.00035 -0.00036 -0.00034 -0.00015 -0.00017 -0.00014 0.00018 0.00008 -0.00000 -0.00010 0.00027 0.00005 -0.00001 0.00009 -0.00017 0.00005 0.00025 0.00024 0.00025 0.00026 0.00026 0.00027 0.00023 0.00022 0.00023 0.00004 0.00000 0.00006 0.00003 0.00009 0.00005 -0.00016 -0.00014 -0.00018 -0.00013 -0.00011 -0.00016 -0.00009 -0.00007 -0.00012 -0.00007 -0.00008 -0.00005 -0.00006 -0.00007 -0.00005 -0.00010 -0.00011 -0.00008 0.00008 0.00007 0.00008 0.00008 0.00007 0.00008 0.00009 0.00008 0.00009 -0.00000 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00003 -0.00001 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00004 -0.00004 0.00002 0.00002 0.00003 0.00002 3.33630 3.32992 2.68671 2.75109 2.67358 2.71945 2.57138 2.74583 2.54365 2.49588 2.50402 2.57436 2.91049 2.90582 2.88690 2.88370 2.06112 2.05716 2.06868 2.90268 2.07027 2.07063 2.05849 2.05345 2.64607 2.64148 2.89549 2.06958 2.07205 2.63136 2.62721 2.04421 2.06798 2.06990 2.06727 2.62421 2.04398 2.62321 2.04528 2.03810 2.03985 1.91152 1.85408 2.11978 1.91179 2.24810 1.79358 1.79711 1.85420 1.88940 1.94238 1.87260 1.93756 1.96288 1.78546 1.90995 1.86440 2.00066 1.94559 1.94588 1.79001 1.87987 1.92456 1.99331 1.95245 1.91802 1.99629 1.88013 1.88587 1.91114 1.91814 1.86763 1.95746 1.90562 1.88613 1.88040 1.92543 1.90845 2.16219 2.07543 2.04439 1.99376 1.88310 1.91652 1.90264 1.91296 1.84903 2.13211 2.02242 2.12850 2.13493 2.06984 2.07841 1.93422 1.93679 1.95739 1.87981 1.87316 1.87919 2.07117 2.10271 2.10928 2.06792 2.10521 2.11005 1.92236 2.14260 2.21823 2.07533 2.08852 2.11933 1.99990 2.12721 2.15607 -0.16880 -2.17531 1.94225 -0.21998 1.90850 -2.26578 0.51862 2.53653 -1.59553 -0.64413 -2.75260 1.43767 -3.06681 -0.00773 1.64567 -2.55466 -0.48043 -1.39609 0.68676 2.76100 0.00884 -3.13279 3.06009 -0.08154 0.00431 -3.13226 -0.00574 3.13590 0.00075 3.13723 -3.11067 1.07493 -1.00719 1.17810 -0.91948 -3.00161 -0.95737 -3.05495 1.14611 0.88728 -2.30808 2.94871 -0.24665 -1.23614 1.85168 0.51687 2.54531 -1.54532 -1.54837 0.48008 2.67263 2.50362 -1.75112 0.44143 3.00412 0.87521 -1.13691 -1.28557 2.86871 0.85659 0.94548 -1.18343 3.08764 -1.15431 3.01034 1.00272 0.95755 -1.16099 3.11458 3.00432 0.88578 -1.12183 -0.01368 3.10812 -3.10238 0.01941 -3.10783 0.02905 -0.01639 3.12049 -3.05453 -0.96681 1.13566 -0.94681 1.14091 -3.03981 1.06971 -3.12575 -1.02329 3.11193 -0.02097 -0.01103 3.13926 0.00503 3.14151 -3.13182 0.00466 -3.13719 -0.00119 -0.00433 3.13167 3.14008 0.00412 0.00361 -3.13234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.001758 0.000383 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.474572e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7655 1.7621 1.4218 1.4558 1.4148 1.4391 1.3607 1.453 1.346 1.3208 1.3251 1.3623 1.5402 1.5377 1.5277 1.526 1.0907 1.0886 1.0947 1.536 1.0955 1.0957 1.0893 1.0866 1.4002 1.3978 1.5322 1.0952 1.0965 1.3925 1.3903 1.0817 1.0943 1.0953 1.094 1.3887 1.0816 1.3881 1.0823 1.0785 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 109.5215 106.2336 121.4557 109.5374 128.8063 102.7659 102.9674 106.2383 108.2566 111.2894 107.2912 111.0123 112.4658 102.2975 109.4334 106.8199 114.6311 111.4739 111.4918 102.5593 107.708 110.2679 114.2078 111.8674 109.8967 114.3789 107.724 108.0533 109.4997 109.9002 107.0081 112.155 109.183 108.0662 107.7397 110.3198 109.3459 123.8862 118.9115 117.1347 114.2335 107.8934 109.8085 109.013 109.605 105.942 122.1624 115.8748 121.9539 122.3225 118.5936 119.0834 110.8219 110.9692 112.15 107.7054 107.3248 107.6703 118.6684 120.4766 120.8531 118.4824 120.6195 120.8974 110.1425 122.7631 127.0943 118.9071 119.6627 121.4294 114.5845 121.8809 123.5338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 -9.6534 -124.6184 111.298 -12.6206 109.3336 -129.8347 29.7032 145.3231 -91.4263 -36.9055 -157.7111 82.3723 -175.7096 -0.4278 94.3098 -146.3507 -27.5071 -79.9812 39.3582 158.2018 0.4963 -179.5003 175.3303 -4.6663 0.2318 -179.4683 -0.3282 179.6682 0.0529 179.7474 -178.2423 61.5756 -57.7224 67.4849 -52.6972 -171.9952 -54.8663 -175.0484 65.6536 50.8349 -132.2436 168.945 -14.1335 -70.8309 106.0907 29.6232 145.8436 -88.5298 -88.7073 27.5131 153.1397 143.452 -100.3276 25.299 172.1271 50.1502 -65.1371 -73.654 164.3691 49.0818 54.1776 -67.7992 176.9135 -66.1417 172.4757 57.4471 54.8589 -66.5238 178.4477 172.1298 50.7472 -64.2814 -0.7834 178.083 -177.7554 1.1111 -178.0658 1.6641 -0.9373 178.7927 -175.0113 -55.3943 65.0686 -54.2487 65.3683 -174.1688 61.2904 -179.0926 -58.6297 178.3006 -1.2014 -0.6329 179.8651 0.2876 179.995 -179.4411 0.2664 -179.7457 -0.0664 -0.2456 179.4337 179.9121 0.2352 0.2055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0474754150 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.391271 0.000000 3.037345 6.794622 0.000000 4.594304 6.707079 2.271894 0.000000 4.332537 6.609758 3.694911 2.901522 0.000000 4.257761 5.954099 4.535119 3.985544 1.362237 0.000000 6.282144 7.101177 5.679752 4.215780 2.195178 2.268444 0.000000 3.207684 6.102622 1.420175 1.415417 2.479041 3.334685 4.329011 0.000000 4.386819 7.583246 1.452096 2.312630 4.627752 5.643965 6.370045 2.342866 0.000000 5.021722 7.115645 2.322736 1.437886 4.301878 5.337842 5.622720 2.277099 1.529312 0.000000 5.343347 9.026938 2.430534 3.134145 5.125627 6.300017 6.854795 3.311568 1.527701 2.568264 0.000000 3.474759 6.824416 2.401288 2.379068 1.451408 2.452018 3.607396 1.540687 3.457811 3.543980 3.902530 0.000000 2.778088 4.566443 2.442564 2.434530 2.966128 3.233223 4.492358 1.537828 3.380888 3.104166 4.643535 2.558261 0.000000 6.738340 10.100922 3.823221 4.187746 6.487002 7.707185 8.024550 4.663218 2.577183 3.265997 1.536403 5.362576 5.897946 0.000000 1.765822 4.016727 3.031817 3.757225 3.757484 3.628261 5.364335 2.596738 4.191235 4.276177 5.444036 3.282613 1.402782 6.753461 0.000000 4.049042 4.019291 3.590787 2.739134 3.435138 3.587708 4.286739 2.529915 4.167671 3.380542 5.476059 3.510036 1.400057 6.546047 2.391808 0.000000 7.040054 10.402190 4.421612 5.223261 7.605766 8.725896 9.264870 5.504144 3.185654 4.085100 2.576951 6.381068 6.524935 1.532302 7.178761 7.213831 0.000000 2.687299 2.722249 4.369403 4.870582 4.738495 4.298034 5.978386 3.878668 5.410263 5.336032 6.750585 4.544455 2.446028 7.986456 1.394870 2.780255 8.318037 0.000000 4.549761 2.732458 4.779970 4.124293 4.482065 4.262301 5.017360 3.833504 5.391888 4.638800 6.776219 4.712660 2.446155 7.808786 2.786160 1.392081 8.348753 2.426818 0.000000 5.613324 7.239337 4.555655 3.107649 1.348737 2.216638 1.326119 3.282748 5.176171 4.528932 5.556168 2.525131 3.822424 6.735025 4.837869 3.880563 7.996427 5.714812 4.916833 0.000000 3.991443 1.761493 5.073091 4.995838 5.026611 4.565915 5.810618 4.341230 5.899395 5.464973 7.310400 5.117385 2.804980 8.435554 2.397222 2.391734 8.830394 1.391865 1.391115 5.730947 0.000000 5.518217 6.295825 5.593381 4.576242 2.092132 1.324023 1.363764 4.273048 6.539227 5.977982 7.169633 3.486467 4.124237 8.480592 4.672322 4.065822 9.596193 5.142557 4.588861 2.099077 5.091887 0.000000 4.518073 7.582853 2.059212 3.218069 5.544325 6.442957 7.303550 3.123508 1.093259 2.183123 2.180256 4.357941 3.810157 2.805438 4.392301 4.567832 2.847668 5.480484 5.624882 6.161675 6.000115 7.383006 0.000000 6.078656 8.016198 3.254901 2.052944 4.884513 6.027514 5.954369 3.196462 2.214047 1.090950 2.700935 4.243937 4.110937 2.954427 5.340677 4.214843 3.943700 6.377380 5.454881 4.849297 6.405265 6.522512 2.829756 0.000000 5.066388 6.423885 2.827039 2.091335 4.808685 5.652988 6.001310 2.719228 2.189260 1.096783 3.480738 4.174051 2.985682 4.034183 4.077583 2.983133 4.559410 4.916675 4.042783 5.064419 4.882091 6.255273 2.387071 1.789111 0.000000 5.085200 9.328365 2.565436 3.881646 5.429080 6.514481 7.340194 3.688803 2.134741 3.468132 1.096890 4.070370 4.982661 2.167365 5.541872 6.013471 2.790688 6.878529 7.268673 6.046099 7.623347 7.510926 2.546236 3.760917 4.298399 0.000000 5.568442 9.171011 2.698927 2.822196 4.501265 5.771176 6.101278 3.165656 2.135762 2.701877 1.097390 3.418012 4.650551 2.171054 5.583773 5.418312 3.510232 6.921742 6.785967 4.779692 7.420577 6.537798 3.061044 2.694684 3.766576 1.763605 0.000000 4.278155 7.873729 2.626531 2.547506 2.085178 3.280368 3.993998 2.141332 3.376743 3.581650 3.382192 1.091026 3.477560 4.793505 4.272013 4.370838 5.952396 5.580836 5.656494 2.755318 6.148146 4.148850 4.383541 4.065387 4.433187 3.542505 2.686390 0.000000 2.798761 6.790695 2.651888 3.327321 2.066895 2.552126 4.233356 2.174375 3.955181 4.333804 4.390903 1.088413 2.845966 5.916544 3.083033 4.005607 6.786030 4.329470 5.036842 3.340092 5.149737 3.794426 4.709125 5.131113 4.882069 4.298054 4.048473 1.778665 0.000000 7.447402 11.047393 4.574930 4.880867 6.912847 8.184957 8.398327 5.365679 3.491291 4.158298 2.145742 5.815858 6.716540 1.096793 7.578243 7.400812 2.156064 8.863723 8.709424 7.088552 9.350701 8.926676 3.828568 3.744886 5.020536 2.515991 2.419101 5.076805 6.354086 0.000000 7.179095 9.989625 4.176226 3.978708 6.518481 7.761947 7.820417 4.756517 2.812398 2.954371 2.169671 5.568297 5.914653 1.098247 6.925317 6.334203 2.163799 8.087931 7.580006 6.582089 8.357376 8.398388 3.095298 2.323232 3.654552 3.074581 2.531100 5.049122 6.276157 1.751655 0.000000 4.913637 4.874040 3.830691 2.316558 3.430631 3.846419 3.962868 2.684863 4.117136 3.000411 5.303397 3.635321 2.138689 6.239426 3.372336 1.083308 7.044405 3.863517 2.141897 3.509124 3.373991 4.093697 4.640398 3.613845 2.679288 6.001905 5.130082 4.307180 4.373599 7.051772 5.874330 0.000000 8.128998 11.322273 5.483750 6.088678 8.552182 9.711019 10.110843 6.502968 4.190578 4.900656 3.519805 7.375730 7.521557 2.178325 8.221449 8.119540 1.095552 9.331721 9.240716 8.844280 9.780163 10.525966 3.852240 4.574251 5.329724 3.778111 4.328383 6.893500 7.828896 2.467970 2.518233 7.871950 0.000000 6.853274 10.669061 4.507118 5.711814 7.821693 8.889559 9.636968 5.747742 3.528553 4.711908 2.815454 6.494066 6.777654 2.180858 7.259847 7.636143 1.096548 8.427771 8.758582 8.352276 9.096290 9.861075 3.147424 4.741650 5.217627 2.582342 3.784479 6.054677 6.735128 2.539807 3.081855 7.590682 1.770021 0.000000 6.669568 9.651365 4.201470 5.030042 7.556712 8.588984 9.205869 5.271962 2.946443 3.751684 2.900899 6.361272 6.074185 2.194070 6.674861 6.684046 1.095371 7.703461 7.712022 7.994865 8.157055 9.464977 2.298395 3.753219 3.976422 3.208459 3.913147 6.111693 6.758329 3.082791 2.523148 6.575728 1.764332 1.768672 0.000000 2.795306 2.864868 5.067511 5.849294 5.544473 4.978824 6.829059 4.751710 6.171952 6.269255 7.470985 5.295562 3.424460 8.724959 2.156738 3.863444 8.948386 1.083207 3.409127 6.606920 2.157890 5.868338 6.148734 7.333893 5.858932 7.471758 7.700664 6.322695 4.892426 9.592275 8.914086 4.946685 9.976573 8.954213 8.322902 0.000000 5.633392 2.882505 5.687726 4.723065 5.152576 4.924300 5.280888 4.686689 6.143802 5.193058 7.512445 5.550674 3.425195 8.435152 3.870049 2.156939 8.999396 3.409867 1.083912 5.347951 2.157747 4.987847 6.376380 5.867101 4.520946 8.101058 7.483536 6.441230 5.974637 9.338473 8.083694 2.475355 9.825498 9.501244 8.337373 4.306283 0.000000 6.167719 7.966719 4.566157 2.871371 2.133782 3.242938 2.157824 3.432806 4.903467 4.174829 5.088061 2.848552 4.262968 6.110925 5.429219 4.304589 7.466169 6.405450 5.468497 1.080213 6.403620 3.159556 5.942163 4.269007 4.843158 5.690351 4.214931 2.715070 3.818477 6.384285 5.875149 3.726177 8.233125 7.897155 7.548826 7.343965 5.847754 0.000000 6.075685 6.219418 6.522169 5.569467 3.134913 2.103182 2.155806 5.213330 7.517846 6.941285 8.211054 4.475312 4.846901 9.532722 5.204915 4.672073 10.615008 5.425839 4.908184 3.142747 5.276035 1.081413 8.312087 7.511575 7.125864 8.528169 7.606439 5.185865 4.646662 9.998608 9.443718 4.789478 11.555571 10.869089 10.442018 6.043963 5.199907 4.175141 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3092513 0.1647004 0.1338116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.384904 0.000000 3.042962 6.791585 0.000000 4.591687 6.704832 2.268918 0.000000 4.303586 6.595570 3.699361 2.921794 0.000000 4.217643 5.945104 4.535959 4.007642 1.360705 0.000000 6.248729 7.099442 5.695888 4.263333 2.189982 2.257739 0.000000 3.204870 6.098086 1.421766 1.414785 2.484221 3.340674 4.346980 0.000000 4.395723 7.578650 1.455849 2.315340 4.647084 5.658623 6.410232 2.350373 0.000000 5.030727 7.120923 2.323926 1.439083 4.322414 5.359898 5.675307 2.282742 1.527660 0.000000 5.350525 9.026520 2.434416 3.153198 5.168503 6.334317 6.917741 3.330224 1.525973 2.570113 0.000000 3.462540 6.819368 2.401145 2.380973 1.453048 2.454872 3.605236 1.540162 3.466719 3.548040 3.929765 0.000000 2.776612 4.562011 2.444072 2.434393 2.964594 3.236545 4.506322 1.537697 3.383445 3.110938 4.654282 2.558637 0.000000 6.746555 10.089818 3.826282 4.197131 6.526052 7.738417 8.089829 4.674694 2.573524 3.257867 1.536038 5.384650 5.900397 0.000000 1.765494 4.012569 3.032504 3.754121 3.741216 3.610932 5.354531 2.593483 4.192342 4.281757 5.448630 3.277305 1.400244 6.752448 0.000000 4.045070 4.015616 3.589262 2.740417 3.442942 3.607053 4.323610 2.529163 4.165975 3.385758 5.485510 3.512774 1.397806 6.543941 2.387447 0.000000 7.052611 10.372759 4.427901 5.224276 7.637768 8.748158 9.319446 5.511751 3.181842 4.070043 2.576667 6.402601 6.518270 1.532232 7.171418 7.195879 0.000000 2.683579 2.720147 4.367192 4.866726 4.720484 4.280077 5.966770 3.873898 5.407370 5.340396 6.750573 4.538327 2.442006 7.979299 1.392454 2.775501 8.300376 0.000000 4.543792 2.730034 4.776804 4.124002 4.482439 4.274749 5.045430 3.830645 5.387599 4.643375 6.780980 4.712398 2.442296 7.801537 2.780771 1.390262 8.322913 2.421908 0.000000 5.590613 7.234103 4.573913 3.150781 1.346040 2.210967 1.325069 3.300591 5.216135 4.574610 5.620480 2.524798 3.833668 6.799023 4.830873 3.905387 8.051931 5.705189 4.932127 0.000000 3.985113 1.762127 5.069099 4.992645 5.014875 4.560598 5.814372 4.336083 5.894215 5.468816 7.310584 5.112608 2.799908 8.425696 2.392200 2.387551 8.804625 1.388666 1.388131 5.729931 0.000000 5.479214 6.293055 5.605685 4.618671 2.095269 1.320757 1.362303 4.290793 6.571064 6.022476 7.222028 3.491694 4.138901 8.532735 4.660868 4.104050 9.636980 5.128893 4.618743 2.102810 5.095789 0.000000 4.518850 7.558208 2.056225 3.211059 5.549599 6.440808 7.330781 3.118507 1.090692 2.177906 2.176636 4.356829 3.795619 2.806576 4.377547 4.546897 2.848412 5.459774 5.600101 6.190038 5.975094 7.398401 0.000000 6.082347 8.024526 3.250189 2.051589 4.903048 6.048833 6.012680 3.196517 2.209666 1.088601 2.697995 4.240945 4.115231 2.944178 5.343420 4.221731 3.929157 6.380971 5.462725 4.896820 6.410857 6.570220 2.830184 0.000000 5.084604 6.434890 2.832566 2.088240 4.826058 5.675126 6.052783 2.725866 2.185827 1.094693 3.475997 4.178662 2.996253 4.015478 4.090402 2.988801 4.529241 4.928619 4.049533 5.105909 4.891610 6.300058 2.376649 1.787323 0.000000 5.097144 9.326059 2.575171 3.905489 5.483613 6.557717 7.407106 3.715415 2.132294 3.469771 1.095539 4.113991 4.997527 2.164036 5.549621 6.025091 2.785998 6.879206 7.273744 6.117426 7.623231 7.568291 2.534176 3.756895 4.292216 0.000000 5.572191 9.188834 2.699925 2.858102 4.557977 5.819750 6.180990 3.192410 2.136717 2.716569 1.095729 3.450255 4.674040 2.169289 5.596712 5.447685 3.508094 6.933515 6.811601 4.859760 7.437912 6.606884 3.059011 2.702537 3.776786 1.761558 0.000000 4.277003 7.865873 2.633725 2.541341 2.082811 3.278667 3.982284 2.140338 3.392040 3.580734 3.422304 1.089301 3.476091 4.827769 4.269755 4.366709 5.991257 5.575894 5.650102 2.745254 6.140616 4.146897 4.394564 4.054204 4.431687 3.607936 2.725248 0.000000 2.785897 6.798269 2.641072 3.325016 2.066742 2.556935 4.225126 2.171454 3.950992 4.330683 4.397054 1.086634 2.852947 5.920651 3.086262 4.016316 6.792695 4.334184 5.047189 3.333985 5.156787 3.795875 4.695743 5.119668 4.884303 4.319762 4.054349 1.775269 0.000000 7.452955 11.040792 4.576114 4.897018 6.962942 8.226523 8.476117 5.380948 3.486004 4.153097 2.143020 5.844580 6.723353 1.095174 7.579048 7.406040 2.154183 8.858908 8.709232 7.164429 9.345489 8.990345 3.825747 3.737141 5.004747 2.510928 2.414763 5.118945 6.361825 0.000000 7.184901 9.981274 4.175982 3.981727 6.548198 7.787122 7.882746 4.761597 2.809244 2.945003 2.168681 5.578909 5.914345 1.096479 6.922987 6.330460 2.162738 8.081460 7.573137 6.639199 8.348868 8.447327 3.101778 2.312747 3.636228 3.070581 2.530670 5.064758 6.271574 1.749664 0.000000 4.911261 4.866380 3.832133 2.323281 3.452622 3.879857 4.024566 2.688498 4.118497 3.006694 5.319985 3.644503 2.138079 6.242644 3.368284 1.081749 7.029462 3.857206 2.136600 3.554029 3.366835 4.152638 4.623106 3.623603 2.679093 6.021143 5.170185 4.306878 4.388023 7.064817 5.874369 0.000000 8.140883 11.291412 5.488691 6.088500 8.583829 9.733410 10.168285 6.509071 4.186646 4.885281 3.517650 7.395186 7.513924 2.176543 8.213338 8.100456 1.094326 9.313292 9.213578 8.900991 9.753317 10.568557 3.855540 4.559990 5.298764 3.770689 4.324212 6.928980 7.833473 2.463758 2.517583 7.855457 0.000000 6.864223 10.634022 4.512063 5.714124 7.856837 8.912760 9.689972 5.756311 3.521050 4.695904 2.811983 6.520631 6.769771 2.179159 7.249911 7.616834 1.095343 8.405897 8.729810 8.408815 9.066207 9.900376 3.138726 4.725795 5.186559 2.574851 3.778678 6.103515 6.745879 2.537409 3.078885 7.575991 1.768164 0.000000 6.686886 9.615630 4.210646 5.022968 7.577731 8.601261 9.248028 5.275144 2.945370 3.732904 2.902328 6.376331 6.062278 2.192811 6.665954 6.656490 1.093951 7.683216 7.676543 8.038181 8.125055 9.494384 2.305728 3.736098 3.941146 3.206449 3.913001 6.142544 6.762694 3.079428 2.520317 6.547981 1.762743 1.767467 0.000000 2.789929 2.861810 5.064130 5.843593 5.519637 4.949926 6.804424 4.745089 6.168119 6.272582 7.467649 5.286075 3.418936 8.716087 2.153276 3.857104 8.930969 1.081624 3.402755 6.588302 2.153807 5.839585 6.128507 7.336101 5.871032 7.468338 7.706597 6.316526 4.893127 9.584155 8.906608 4.938789 9.958536 8.931758 8.305251 0.000000 5.625792 2.879702 5.682593 4.721638 5.155666 4.942266 5.319419 4.682349 6.137022 5.195223 7.516027 5.549947 3.419562 8.425147 3.863058 2.153375 8.967610 3.403783 1.082315 5.367719 2.154363 5.027968 6.348923 5.874563 4.522971 8.104432 7.510831 6.432492 5.984748 9.337019 8.074361 2.467384 9.791957 9.466734 8.293785 4.298917 0.000000 6.157899 7.964103 4.595905 2.921804 2.132196 3.237276 2.154731 3.457057 4.958234 4.231528 5.169902 2.850427 4.278495 6.194213 5.429904 4.328119 7.541969 6.402208 5.482691 1.078513 6.405300 3.160799 5.988875 4.328825 4.892417 5.778310 4.312066 2.706142 3.813164 6.479723 5.950367 3.767138 8.310292 7.974467 7.611612 7.333500 5.863780 0.000000 6.030513 6.220767 6.531216 5.610701 3.136370 2.101319 2.155406 5.229125 7.546479 6.985498 8.259077 4.478915 4.861599 9.581154 5.192166 4.714112 10.650643 5.411749 4.945663 3.144842 5.284271 1.079438 8.323128 7.560416 7.172111 8.579609 7.671873 5.182392 4.647543 10.058669 9.490807 4.851659 11.593523 10.901841 10.466379 6.011845 5.251832 4.174461 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3080145 0.1647398 0.1336686 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.5082481496 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 -0.0473271745 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.2027320282 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 -0.0471751517 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.3674077149 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 -0.0472867440 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.1697904780 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 -0.0472974761 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.8178856935 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 -0.0472811327 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.8082669687 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 -0.0472783097 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.8391353895 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 -0.0472759058 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.8010365531 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 -0.0472721752 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.21D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.05D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.14774091280 -1817.26841520791 -0.120674295114 -1817.26827859777 0.000136610138 -1817.26930988289 -0.001031285115 -1817.26949264604 -0.000182763155 -1817.26950191483 -0.000009268786 -1817.26950266465 -0.000000749819 -1817.26950278138 -0.000000116736 -1817.26950279108 -0.000000009696 -1817.26950279203 -0.000000000947 -1817.26950279200 0.000000000021 -1817.26950279214 -0.000000000135 -1817.26950279216 -0.000000000020 -1817.26950279 13 1.811247184025e+03 -8.588893509622e+03 2.804055743793e+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. 2.50466088e+00 -7.90363755e-01 -9.51123845e-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 0.000176104 0.000444328 0.000164939 -0.000064591 0.000031406 0.000024044 0.000520650 0.000115101 0.000052249 0.000795769 -0.001034624 -0.000440428 -0.000167241 0.001384093 0.001189430 -0.002865940 0.004304435 0.004256621 0.001199334 -0.003842318 -0.002604869 0.000410621 0.001913911 -0.001494448 -0.001013201 -0.001902601 0.002182003 -0.000412193 -0.001319535 0.001824730 -0.000324861 0.000477233 -0.000336231 -0.000742380 -0.001306362 -0.000481408 0.002170783 0.000634247 -0.000010962 -0.000449770 0.000543979 0.000649224 0.000546494 0.000862736 0.001653282 0.000219376 -0.000459023 -0.000903690 0.000452179 -0.000770008 0.000045968 -0.000539843 0.000548151 0.001284134 0.000136840 -0.000659047 -0.001117946 -0.000360566 -0.001469517 -0.000597456 -0.002706189 -0.000781684 -0.000239033 0.002416996 0.001358042 -0.002311392 -0.000580275 0.001527995 -0.000473978 0.000809397 -0.000255764 -0.001245308 -0.000997984 0.000265608 -0.000714171 0.000104884 0.000213105 0.000886525 0.000193744 -0.001074901 -0.000014643 0.001018349 0.000357592 -0.000209458 -0.000371379 0.000223084 0.000982649 0.001022114 0.000024656 0.000022822 -0.000080315 -0.000479124 -0.000920761 0.001076419 -0.000110766 -0.000610359 0.000297490 0.000449660 -0.000568253 0.000003252 0.000428554 0.000621728 -0.000867439 0.000062134 -0.000155246 -0.000637587 0.000332280 0.000806392 -0.000463199 -0.000601989 -0.000792815 0.000772260 0.000490359 -0.000841876 -0.000698102 -0.000925429 0.000437990 0.004304435 0.001165129 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26971592887 -1817.26971983687 -0.000003907996 -1817.26971981998 0.000000016889 -1817.26971989708 -0.000000077106 -1817.26971989835 -0.000000001267 -1817.26971989900 -0.000000000649 -1817.26971989915 -0.000000000151 -1817.26971989917 -0.000000000022 -1817.26971990 8 1.811335586528e+03 -8.587850534491e+03 2.803496555772e+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) PT91155.500S Mon Sep 20 21:31:36 2021 2.53452812e+00 -7.86955245e-01 -9.48922416e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2697199 7.402E-9 1.292E-5 4.1556713,-8.8745097,4.7188384,7.051583,-1.6777751,-3.9372295 C01 [X(C15H17Cl2N3O2)] -1.3073077 -1.8680033 1.6568329 -0.000011267 0.000005044 0.000001414 -0.000006220 0.000003986 -0.000005413 -0.000027457 0.000008946 0.000022068 -0.000020111 -0.000001038 0.000023141 -0.000053974 -0.000013251 -0.000019287 0.000047152 -0.000013843 0.000007873 -0.000003411 0.000004564 0.000003327 0.000016211 -0.000022623 -0.000008228 0.000036431 0.000013519 -0.000043000 0.000001951 0.000015067 -0.000001246 -0.000011058 -0.000007617 0.000007298 0.000007973 0.000013950 -0.000002842 -0.000006837 -0.000005314 -0.000009522 0.000013004 -0.000003668 -0.000003268 -0.000012262 -0.000003249 -0.000006821 0.000005975 0.000010121 0.000004628 0.000002003 0.000002385 0.000002379 -0.000001056 0.000005211 -0.000000775 -0.000013311 0.000004083 0.000003914 0.000033518 0.000003081 0.000019941 0.000025926 0.000007463 -0.000009704 -0.000044769 -0.000001342 -0.000000710 0.000001584 -0.000004639 0.000004084 0.000004030 0.000000180 0.000002561 0.000004533 -0.000003180 0.000004902 0.000002213 -0.000001438 -0.000002043 0.000002586 -0.000000444 0.000000756 -0.000004924 -0.000004816 0.000003672 0.000001121 -0.000006561 -0.000002928 0.000001466 -0.000003788 0.000005250 0.000003453 -0.000002855 0.000004138 -0.000000387 0.000002006 -0.000000189 0.000007522 -0.000004074 0.000002551 0.000005667 -0.000003706 0.000000738 0.000007672 -0.000002641 0.000000875 -0.000001339 0.000004825 -0.000007273 0.000000593 0.000005127 -0.000001452 -0.000009518 -0.000002315 0.000001420 -0.000004681 0.000002847 -0.000002231 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RS CONF68 octanol EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RS CONF68 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/octanol/CONF68/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7655 1.7621 1.4218 1.4558 1.4148 1.4391 1.3607 1.453 1.346 1.3208 1.3251 1.3623 1.5402 1.5377 1.5277 1.526 1.0907 1.0886 1.0947 1.536 1.0955 1.0957 1.0893 1.0866 1.4002 1.3978 1.5322 1.0952 1.0965 1.3925 1.3903 1.0817 1.0943 1.0953 1.094 1.3887 1.0816 1.3881 1.0823 1.0785 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.5215 106.2336 121.4557 109.5374 128.8063 102.7659 102.9674 106.2383 108.2566 111.2894 107.2912 111.0123 112.4658 102.2975 109.4334 106.8199 114.6311 111.4739 111.4918 102.5593 107.708 110.2679 114.2078 111.8674 109.8967 114.3789 107.724 108.0533 109.4997 109.9002 107.0081 112.155 109.183 108.0662 107.7397 110.3198 109.3459 123.8862 118.9115 117.1347 114.2335 107.8934 109.8085 109.013 109.605 105.942 122.1624 115.8748 121.9539 122.3225 118.5936 119.0834 110.8219 110.9692 112.15 107.7054 107.3248 107.6703 118.6684 120.4766 120.8531 118.4824 120.6195 120.8974 110.1425 122.7631 127.0943 118.9071 119.6627 121.4294 114.5845 121.8809 123.5338 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -9.6534 -124.6184 111.298 -12.6206 109.3336 -129.8347 29.7032 145.3231 -91.4263 -36.9055 -157.7111 82.3723 -175.7096 -0.4278 94.3098 -146.3507 -27.5071 -79.9812 39.3582 158.2018 0.4963 -179.5003 175.3303 -4.6663 0.2318 -179.4683 -0.3282 179.6682 0.0529 179.7474 -178.2423 61.5756 -57.7224 67.4849 -52.6972 -171.9952 -54.8663 -175.0484 65.6536 50.8349 -132.2436 168.945 -14.1335 -70.8309 106.0907 29.6232 145.8436 -88.5298 -88.7073 27.5131 153.1397 143.452 -100.3276 25.299 172.1271 50.1502 -65.1371 -73.654 164.3691 49.0818 54.1776 -67.7992 176.9135 -66.1417 172.4757 57.4471 54.8589 -66.5238 178.4477 172.1298 50.7472 -64.2814 -0.7834 178.083 -177.7554 1.1111 -178.0658 1.6641 -0.9373 178.7927 -175.0113 -55.3943 65.0686 -54.2487 65.3683 -174.1688 61.2904 -179.0926 -58.6297 178.3006 -1.2014 -0.6329 179.8651 0.2876 179.995 -179.4411 0.2664 -179.7457 -0.0664 -0.2456 179.4337 179.9121 0.2352 0.2055 -179.4714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00117 0.00160 0.00284 0.00301 0.00386 0.00457 0.00699 0.00863 0.01065 0.01421 0.01734 0.01763 0.02089 0.02356 0.02424 0.02522 0.02722 0.02986 0.03411 0.03610 0.03676 0.03702 0.03825 0.03911 0.04033 0.04226 0.04345 0.04538 0.04600 0.04970 0.05093 0.05648 0.05816 0.05896 0.06701 0.07106 0.07311 0.07314 0.07960 0.08510 0.09245 0.10069 0.10406 0.10639 0.10872 0.11299 0.11581 0.11680 0.11941 0.12033 0.12094 0.12382 0.13980 0.14060 0.14376 0.15267 0.15439 0.15846 0.17160 0.18235 0.19083 0.19412 0.20155 0.21278 0.21818 0.22161 0.22729 0.23246 0.23486 0.24001 0.24577 0.25292 0.25344 0.26111 0.27263 0.27451 0.28690 0.28932 0.30058 0.30801 0.32095 0.32321 0.32510 0.32856 0.33009 0.33100 0.33149 0.33378 0.33966 0.34005 0.34112 0.34567 0.34913 0.35276 0.35947 0.36114 0.36297 0.36488 0.36906 0.37234 0.37620 0.38329 0.40335 0.42855 0.44431 0.45363 0.46467 0.49881 0.50440 0.52519 0.55601 Angle between quadratic step and forces= 79.24 degrees. 1 2 3 0.00179219 0.00000157 0.00000000 0.00000051 0.00000011 0.00000011 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 3.33630 3.32994 2.68675 2.75116 2.67356 2.71947 2.57136 2.74586 2.54365 2.49587 2.50402 2.57438 2.91048 2.90583 2.88686 2.88367 2.06111 2.05716 2.06867 2.90269 2.07027 2.07063 2.05848 2.05344 2.64608 2.64147 2.89550 2.06958 2.07205 2.63136 2.62721 2.04421 2.06798 2.06990 2.06727 2.62420 2.04397 2.62319 2.04528 2.03809 2.03984 1.91151 1.85413 2.11980 1.91179 2.24809 1.79360 1.79712 1.85421 1.88943 1.94237 1.87258 1.93753 1.96290 1.78543 1.90997 1.86436 2.00069 1.94559 1.94590 1.79000 1.87986 1.92454 1.99330 1.95245 1.91806 1.99629 1.88014 1.88589 1.91113 1.91812 1.86764 1.95747 1.90560 1.88611 1.88041 1.92544 1.90845 2.16222 2.07540 2.04439 1.99375 1.88309 1.91652 1.90264 1.91297 1.84904 2.13214 2.02240 2.12850 2.13493 2.06985 2.07840 1.93421 1.93678 1.95739 1.87981 1.87317 1.87920 2.07116 2.10271 2.10928 2.06791 2.10521 2.11006 1.92235 2.14262 2.21821 2.07532 2.08851 2.11934 1.99988 2.12722 2.15607 -0.16848 -2.17500 1.94252 -0.22027 1.90823 -2.26604 0.51842 2.53637 -1.59569 -0.64412 -2.75258 1.43767 -3.06671 -0.00747 1.64602 -2.55430 -0.48009 -1.39594 0.68693 2.76114 0.00866 -3.13287 3.06009 -0.08144 0.00405 -3.13231 -0.00573 3.13580 0.00092 3.13718 -3.11092 1.07470 -1.00745 1.17783 -0.91974 -3.00188 -0.95760 -3.05517 1.14587 0.88724 -2.30809 2.94865 -0.24668 -1.23623 1.85163 0.51702 2.54545 -1.54514 -1.54823 0.48019 2.67279 2.50371 -1.75105 0.44155 3.00418 0.87529 -1.13686 -1.28550 2.86878 0.85664 0.94558 -1.18332 3.08772 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-1.54940 0.47905 2.67149 2.50273 -1.75201 0.44044 3.00431 0.87537 -1.13673 -1.28529 2.86895 0.85686 0.94558 -1.18336 3.08772 -1.15424 3.01039 1.00280 0.95765 -1.16091 3.11468 3.00444 0.88588 -1.12171 -0.01373 3.10797 -3.10225 0.01946 -3.10768 0.02919 -0.01643 3.12044 -3.05451 -0.96679 1.13569 -0.94676 1.14095 -3.03976 1.06973 -3.12573 -1.02326 3.11182 -0.02103 -0.01106 3.13928 0.00504 3.14151 -3.13181 0.00466 -3.13716 -0.00120 -0.00435 3.13162 3.14006 0.00414 0.00361 -3.13231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.007493 0.001792 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.087986e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.8010365531 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 -0.0472721752 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.384904 0.000000 3.042962 6.791585 0.000000 4.591687 6.704832 2.268918 0.000000 4.303586 6.595570 3.699361 2.921794 0.000000 4.217643 5.945104 4.535959 4.007642 1.360705 0.000000 6.248729 7.099442 5.695888 4.263333 2.189982 2.257739 0.000000 3.204870 6.098086 1.421766 1.414785 2.484221 3.340674 4.346980 0.000000 4.395723 7.578650 1.455849 2.315340 4.647084 5.658623 6.410232 2.350373 0.000000 5.030727 7.120923 2.323926 1.439083 4.322414 5.359898 5.675307 2.282742 1.527660 0.000000 5.350525 9.026520 2.434416 3.153198 5.168503 6.334317 6.917741 3.330224 1.525973 2.570113 0.000000 3.462540 6.819368 2.401145 2.380973 1.453048 2.454872 3.605236 1.540162 3.466719 3.548040 3.929765 0.000000 2.776612 4.562011 2.444072 2.434393 2.964594 3.236545 4.506322 1.537697 3.383445 3.110938 4.654282 2.558637 0.000000 6.746555 10.089818 3.826282 4.197131 6.526052 7.738417 8.089829 4.674694 2.573524 3.257867 1.536038 5.384650 5.900397 0.000000 1.765494 4.012569 3.032504 3.754121 3.741216 3.610932 5.354531 2.593483 4.192342 4.281757 5.448630 3.277305 1.400244 6.752448 0.000000 4.045070 4.015616 3.589262 2.740417 3.442942 3.607053 4.323610 2.529163 4.165975 3.385758 5.485510 3.512774 1.397806 6.543941 2.387447 0.000000 7.052611 10.372759 4.427901 5.224276 7.637768 8.748158 9.319446 5.511751 3.181842 4.070043 2.576667 6.402601 6.518270 1.532232 7.171418 7.195879 0.000000 2.683579 2.720147 4.367192 4.866726 4.720484 4.280077 5.966770 3.873898 5.407370 5.340396 6.750573 4.538327 2.442006 7.979299 1.392454 2.775501 8.300376 0.000000 4.543792 2.730034 4.776804 4.124002 4.482439 4.274749 5.045430 3.830645 5.387599 4.643375 6.780980 4.712398 2.442296 7.801537 2.780771 1.390262 8.322913 2.421908 0.000000 5.590613 7.234103 4.573913 3.150781 1.346040 2.210967 1.325069 3.300591 5.216135 4.574610 5.620480 2.524798 3.833668 6.799023 4.830873 3.905387 8.051931 5.705189 4.932127 0.000000 3.985113 1.762127 5.069099 4.992645 5.014875 4.560598 5.814372 4.336083 5.894215 5.468816 7.310584 5.112608 2.799908 8.425696 2.392200 2.387551 8.804625 1.388666 1.388131 5.729931 0.000000 5.479214 6.293055 5.605685 4.618671 2.095269 1.320757 1.362303 4.290793 6.571064 6.022476 7.222028 3.491694 4.138901 8.532735 4.660868 4.104050 9.636980 5.128893 4.618743 2.102810 5.095789 0.000000 4.518850 7.558208 2.056225 3.211059 5.549599 6.440808 7.330781 3.118507 1.090692 2.177906 2.176636 4.356829 3.795619 2.806576 4.377547 4.546897 2.848412 5.459774 5.600101 6.190038 5.975094 7.398401 0.000000 6.082347 8.024526 3.250189 2.051589 4.903048 6.048833 6.012680 3.196517 2.209666 1.088601 2.697995 4.240945 4.115231 2.944178 5.343420 4.221731 3.929157 6.380971 5.462725 4.896820 6.410857 6.570220 2.830184 0.000000 5.084604 6.434890 2.832566 2.088240 4.826058 5.675126 6.052783 2.725866 2.185827 1.094693 3.475997 4.178662 2.996253 4.015478 4.090402 2.988801 4.529241 4.928619 4.049533 5.105909 4.891610 6.300058 2.376649 1.787323 0.000000 5.097144 9.326059 2.575171 3.905489 5.483613 6.557717 7.407106 3.715415 2.132294 3.469771 1.095539 4.113991 4.997527 2.164036 5.549621 6.025091 2.785998 6.879206 7.273744 6.117426 7.623231 7.568291 2.534176 3.756895 4.292216 0.000000 5.572191 9.188834 2.699925 2.858102 4.557977 5.819750 6.180990 3.192410 2.136717 2.716569 1.095729 3.450255 4.674040 2.169289 5.596712 5.447685 3.508094 6.933515 6.811601 4.859760 7.437912 6.606884 3.059011 2.702537 3.776786 1.761558 0.000000 4.277003 7.865873 2.633725 2.541341 2.082811 3.278667 3.982284 2.140338 3.392040 3.580734 3.422304 1.089301 3.476091 4.827769 4.269755 4.366709 5.991257 5.575894 5.650102 2.745254 6.140616 4.146897 4.394564 4.054204 4.431687 3.607936 2.725248 0.000000 2.785897 6.798269 2.641072 3.325016 2.066742 2.556935 4.225126 2.171454 3.950992 4.330683 4.397054 1.086634 2.852947 5.920651 3.086262 4.016316 6.792695 4.334184 5.047189 3.333985 5.156787 3.795875 4.695743 5.119668 4.884303 4.319762 4.054349 1.775269 0.000000 7.452955 11.040792 4.576114 4.897018 6.962942 8.226523 8.476117 5.380948 3.486004 4.153097 2.143020 5.844580 6.723353 1.095174 7.579048 7.406040 2.154183 8.858908 8.709232 7.164429 9.345489 8.990345 3.825747 3.737141 5.004747 2.510928 2.414763 5.118945 6.361825 0.000000 7.184901 9.981274 4.175982 3.981727 6.548198 7.787122 7.882746 4.761597 2.809244 2.945003 2.168681 5.578909 5.914345 1.096479 6.922987 6.330460 2.162738 8.081460 7.573137 6.639199 8.348868 8.447327 3.101778 2.312747 3.636228 3.070581 2.530670 5.064758 6.271574 1.749664 0.000000 4.911261 4.866380 3.832133 2.323281 3.452622 3.879857 4.024566 2.688498 4.118497 3.006694 5.319985 3.644503 2.138079 6.242644 3.368284 1.081749 7.029462 3.857206 2.136600 3.554029 3.366835 4.152638 4.623106 3.623603 2.679093 6.021143 5.170185 4.306878 4.388023 7.064817 5.874369 0.000000 8.140883 11.291412 5.488691 6.088500 8.583829 9.733410 10.168285 6.509071 4.186646 4.885281 3.517650 7.395186 7.513924 2.176543 8.213338 8.100456 1.094326 9.313292 9.213578 8.900991 9.753317 10.568557 3.855540 4.559990 5.298764 3.770689 4.324212 6.928980 7.833473 2.463758 2.517583 7.855457 0.000000 6.864223 10.634022 4.512063 5.714124 7.856837 8.912760 9.689972 5.756311 3.521050 4.695904 2.811983 6.520631 6.769771 2.179159 7.249911 7.616834 1.095343 8.405897 8.729810 8.408815 9.066207 9.900376 3.138726 4.725795 5.186559 2.574851 3.778678 6.103515 6.745879 2.537409 3.078885 7.575991 1.768164 0.000000 6.686886 9.615630 4.210646 5.022968 7.577731 8.601261 9.248028 5.275144 2.945370 3.732904 2.902328 6.376331 6.062278 2.192811 6.665954 6.656490 1.093951 7.683216 7.676543 8.038181 8.125055 9.494384 2.305728 3.736098 3.941146 3.206449 3.913001 6.142544 6.762694 3.079428 2.520317 6.547981 1.762743 1.767467 0.000000 2.789929 2.861810 5.064130 5.843593 5.519637 4.949926 6.804424 4.745089 6.168119 6.272582 7.467649 5.286075 3.418936 8.716087 2.153276 3.857104 8.930969 1.081624 3.402755 6.588302 2.153807 5.839585 6.128507 7.336101 5.871032 7.468338 7.706597 6.316526 4.893127 9.584155 8.906608 4.938789 9.958536 8.931758 8.305251 0.000000 5.625792 2.879702 5.682593 4.721638 5.155666 4.942266 5.319419 4.682349 6.137022 5.195223 7.516027 5.549947 3.419562 8.425147 3.863058 2.153375 8.967610 3.403783 1.082315 5.367719 2.154363 5.027968 6.348923 5.874563 4.522971 8.104432 7.510831 6.432492 5.984748 9.337019 8.074361 2.467384 9.791957 9.466734 8.293785 4.298917 0.000000 6.157899 7.964103 4.595905 2.921804 2.132196 3.237276 2.154731 3.457057 4.958234 4.231528 5.169902 2.850427 4.278495 6.194213 5.429904 4.328119 7.541969 6.402208 5.482691 1.078513 6.405300 3.160799 5.988875 4.328825 4.892417 5.778310 4.312066 2.706142 3.813164 6.479723 5.950367 3.767138 8.310292 7.974467 7.611612 7.333500 5.863780 0.000000 6.030513 6.220767 6.531216 5.610701 3.136370 2.101319 2.155406 5.229125 7.546479 6.985498 8.259077 4.478915 4.861599 9.581154 5.192166 4.714112 10.650643 5.411749 4.945663 3.144842 5.284271 1.079438 8.323128 7.560416 7.172111 8.579609 7.671873 5.182392 4.647543 10.058669 9.490807 4.851659 11.593523 10.901841 10.466379 6.011845 5.251832 4.174461 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3080145 0.1647398 0.1336686 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.21D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.05D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26971989904 -1817.26971989905 -0.000000000009 -1817.26971990 2 1.811335586946e+03 -8.587850526781e+03 2.803496547642e+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. 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. 12071 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= 2.24D+02 5.01D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 3.58D+01 1.05D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 2.82D-01 4.13D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.95D-03 3.15D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.16D-06 1.96D-04. 103 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.49D-08 1.06D-05. 49 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.31D-11 3.21D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.88D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 740 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.658 18.992 258.030 14.369 -23.659 288.196 362.034 25.179 284.081 17.074 -36.419 342.776 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT116531.300S Mon Sep 20 23:33:40 2021 2.53452738e+00 -7.86955449e-01 -9.48922974e-01 3.39658236e+02 1.89917131e+01 2.58030302e+02 1.43685320e+01 -2.36586943e+01 2.88196167e+02 -8.8709 -0.0006 0.0004 0.0020 6.0054 8.7544 17.8185 25.1701 37.8475 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 17.6718 24.9038 37.7998 41.0874 54.3184 76.0050 89.3301 91.5527 127.3926 155.3757 170.6874 177.3297 188.0309 207.9789 218.7232 270.3151 294.5011 310.4557 328.4079 342.5318 378.8121 402.0436 407.3860 417.5315 459.8247 468.5392 520.1221 539.6547 570.8143 625.0228 664.9752 681.6868 691.1654 722.1733 739.3438 742.2929 768.2413 774.3886 808.1848 838.8622 860.6760 877.8097 881.0827 884.7768 886.9736 904.4653 926.3547 947.2852 968.1745 987.1474 999.5738 1012.0534 1017.7254 1027.4933 1052.0920 1062.2665 1080.7264 1086.5130 1118.7840 1132.2004 1142.2134 1154.5462 1164.3855 1169.8291 1195.0561 1227.3432 1239.7612 1245.4304 1264.2114 1287.8046 1293.2831 1293.8969 1308.1660 1329.9985 1332.5185 1359.0480 1370.9639 1378.8043 1383.9737 1390.2347 1406.7465 1409.8843 1414.3148 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-0.000000391 0.000002006 -0.000000190 0.000007522 -0.000004073 0.000002549 0.000005667 -0.000003706 0.000000740 0.000007673 -0.000002641 0.000000875 -0.000001340 0.000004821 -0.000007276 0.000000586 0.000005121 -0.000001460 -0.000009524 -0.000002316 0.000001422 -0.000004684 0.000002842 -0.000002228 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 20-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RS CONF68 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 2155.8010365531 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 -0.0472721752 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384904 0.000000 3.042962 6.791585 0.000000 4.591687 6.704832 2.268918 0.000000 4.303586 6.595570 3.699361 2.921794 0.000000 4.217643 5.945104 4.535959 4.007642 1.360705 0.000000 6.248729 7.099442 5.695888 4.263333 2.189982 2.257739 0.000000 3.204870 6.098086 1.421766 1.414785 2.484221 3.340674 4.346980 0.000000 4.395723 7.578650 1.455849 2.315340 4.647084 5.658623 6.410232 2.350373 0.000000 5.030727 7.120923 2.323926 1.439083 4.322414 5.359898 5.675307 2.282742 1.527660 0.000000 5.350525 9.026520 2.434416 3.153198 5.168503 6.334317 6.917741 3.330224 1.525973 2.570113 0.000000 3.462540 6.819368 2.401145 2.380973 1.453048 2.454872 3.605236 1.540162 3.466719 3.548040 3.929765 0.000000 2.776612 4.562011 2.444072 2.434393 2.964594 3.236545 4.506322 1.537697 3.383445 3.110938 4.654282 2.558637 0.000000 6.746555 10.089818 3.826282 4.197131 6.526052 7.738417 8.089829 4.674694 2.573524 3.257867 1.536038 5.384650 5.900397 0.000000 1.765494 4.012569 3.032504 3.754121 3.741216 3.610932 5.354531 2.593483 4.192342 4.281757 5.448630 3.277305 1.400244 6.752448 0.000000 4.045070 4.015616 3.589262 2.740417 3.442942 3.607053 4.323610 2.529163 4.165975 3.385758 5.485510 3.512774 1.397806 6.543941 2.387447 0.000000 7.052611 10.372759 4.427901 5.224276 7.637768 8.748158 9.319446 5.511751 3.181842 4.070043 2.576667 6.402601 6.518270 1.532232 7.171418 7.195879 0.000000 2.683579 2.720147 4.367192 4.866726 4.720484 4.280077 5.966770 3.873898 5.407370 5.340396 6.750573 4.538327 2.442006 7.979299 1.392454 2.775501 8.300376 0.000000 4.543792 2.730034 4.776804 4.124002 4.482439 4.274749 5.045430 3.830645 5.387599 4.643375 6.780980 4.712398 2.442296 7.801537 2.780771 1.390262 8.322913 2.421908 0.000000 5.590613 7.234103 4.573913 3.150781 1.346040 2.210967 1.325069 3.300591 5.216135 4.574610 5.620480 2.524798 3.833668 6.799023 4.830873 3.905387 8.051931 5.705189 4.932127 0.000000 3.985113 1.762127 5.069099 4.992645 5.014875 4.560598 5.814372 4.336083 5.894215 5.468816 7.310584 5.112608 2.799908 8.425696 2.392200 2.387551 8.804625 1.388666 1.388131 5.729931 0.000000 5.479214 6.293055 5.605685 4.618671 2.095269 1.320757 1.362303 4.290793 6.571064 6.022476 7.222028 3.491694 4.138901 8.532735 4.660868 4.104050 9.636980 5.128893 4.618743 2.102810 5.095789 0.000000 4.518850 7.558208 2.056225 3.211059 5.549599 6.440808 7.330781 3.118507 1.090692 2.177906 2.176636 4.356829 3.795619 2.806576 4.377547 4.546897 2.848412 5.459774 5.600101 6.190038 5.975094 7.398401 0.000000 6.082347 8.024526 3.250189 2.051589 4.903048 6.048833 6.012680 3.196517 2.209666 1.088601 2.697995 4.240945 4.115231 2.944178 5.343420 4.221731 3.929157 6.380971 5.462725 4.896820 6.410857 6.570220 2.830184 0.000000 5.084604 6.434890 2.832566 2.088240 4.826058 5.675126 6.052783 2.725866 2.185827 1.094693 3.475997 4.178662 2.996253 4.015478 4.090402 2.988801 4.529241 4.928619 4.049533 5.105909 4.891610 6.300058 2.376649 1.787323 0.000000 5.097144 9.326059 2.575171 3.905489 5.483613 6.557717 7.407106 3.715415 2.132294 3.469771 1.095539 4.113991 4.997527 2.164036 5.549621 6.025091 2.785998 6.879206 7.273744 6.117426 7.623231 7.568291 2.534176 3.756895 4.292216 0.000000 5.572191 9.188834 2.699925 2.858102 4.557977 5.819750 6.180990 3.192410 2.136717 2.716569 1.095729 3.450255 4.674040 2.169289 5.596712 5.447685 3.508094 6.933515 6.811601 4.859760 7.437912 6.606884 3.059011 2.702537 3.776786 1.761558 0.000000 4.277003 7.865873 2.633725 2.541341 2.082811 3.278667 3.982284 2.140338 3.392040 3.580734 3.422304 1.089301 3.476091 4.827769 4.269755 4.366709 5.991257 5.575894 5.650102 2.745254 6.140616 4.146897 4.394564 4.054204 4.431687 3.607936 2.725248 0.000000 2.785897 6.798269 2.641072 3.325016 2.066742 2.556935 4.225126 2.171454 3.950992 4.330683 4.397054 1.086634 2.852947 5.920651 3.086262 4.016316 6.792695 4.334184 5.047189 3.333985 5.156787 3.795875 4.695743 5.119668 4.884303 4.319762 4.054349 1.775269 0.000000 7.452955 11.040792 4.576114 4.897018 6.962942 8.226523 8.476117 5.380948 3.486004 4.153097 2.143020 5.844580 6.723353 1.095174 7.579048 7.406040 2.154183 8.858908 8.709232 7.164429 9.345489 8.990345 3.825747 3.737141 5.004747 2.510928 2.414763 5.118945 6.361825 0.000000 7.184901 9.981274 4.175982 3.981727 6.548198 7.787122 7.882746 4.761597 2.809244 2.945003 2.168681 5.578909 5.914345 1.096479 6.922987 6.330460 2.162738 8.081460 7.573137 6.639199 8.348868 8.447327 3.101778 2.312747 3.636228 3.070581 2.530670 5.064758 6.271574 1.749664 0.000000 4.911261 4.866380 3.832133 2.323281 3.452622 3.879857 4.024566 2.688498 4.118497 3.006694 5.319985 3.644503 2.138079 6.242644 3.368284 1.081749 7.029462 3.857206 2.136600 3.554029 3.366835 4.152638 4.623106 3.623603 2.679093 6.021143 5.170185 4.306878 4.388023 7.064817 5.874369 0.000000 8.140883 11.291412 5.488691 6.088500 8.583829 9.733410 10.168285 6.509071 4.186646 4.885281 3.517650 7.395186 7.513924 2.176543 8.213338 8.100456 1.094326 9.313292 9.213578 8.900991 9.753317 10.568557 3.855540 4.559990 5.298764 3.770689 4.324212 6.928980 7.833473 2.463758 2.517583 7.855457 0.000000 6.864223 10.634022 4.512063 5.714124 7.856837 8.912760 9.689972 5.756311 3.521050 4.695904 2.811983 6.520631 6.769771 2.179159 7.249911 7.616834 1.095343 8.405897 8.729810 8.408815 9.066207 9.900376 3.138726 4.725795 5.186559 2.574851 3.778678 6.103515 6.745879 2.537409 3.078885 7.575991 1.768164 0.000000 6.686886 9.615630 4.210646 5.022968 7.577731 8.601261 9.248028 5.275144 2.945370 3.732904 2.902328 6.376331 6.062278 2.192811 6.665954 6.656490 1.093951 7.683216 7.676543 8.038181 8.125055 9.494384 2.305728 3.736098 3.941146 3.206449 3.913001 6.142544 6.762694 3.079428 2.520317 6.547981 1.762743 1.767467 0.000000 2.789929 2.861810 5.064130 5.843593 5.519637 4.949926 6.804424 4.745089 6.168119 6.272582 7.467649 5.286075 3.418936 8.716087 2.153276 3.857104 8.930969 1.081624 3.402755 6.588302 2.153807 5.839585 6.128507 7.336101 5.871032 7.468338 7.706597 6.316526 4.893127 9.584155 8.906608 4.938789 9.958536 8.931758 8.305251 0.000000 5.625792 2.879702 5.682593 4.721638 5.155666 4.942266 5.319419 4.682349 6.137022 5.195223 7.516027 5.549947 3.419562 8.425147 3.863058 2.153375 8.967610 3.403783 1.082315 5.367719 2.154363 5.027968 6.348923 5.874563 4.522971 8.104432 7.510831 6.432492 5.984748 9.337019 8.074361 2.467384 9.791957 9.466734 8.293785 4.298917 0.000000 6.157899 7.964103 4.595905 2.921804 2.132196 3.237276 2.154731 3.457057 4.958234 4.231528 5.169902 2.850427 4.278495 6.194213 5.429904 4.328119 7.541969 6.402208 5.482691 1.078513 6.405300 3.160799 5.988875 4.328825 4.892417 5.778310 4.312066 2.706142 3.813164 6.479723 5.950367 3.767138 8.310292 7.974467 7.611612 7.333500 5.863780 0.000000 6.030513 6.220767 6.531216 5.610701 3.136370 2.101319 2.155406 5.229125 7.546479 6.985498 8.259077 4.478915 4.861599 9.581154 5.192166 4.714112 10.650643 5.411749 4.945663 3.144842 5.284271 1.079438 8.323128 7.560416 7.172111 8.579609 7.671873 5.182392 4.647543 10.058669 9.490807 4.851659 11.593523 10.901841 10.466379 6.011845 5.251832 4.174461 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3080145 0.1647398 0.1336686 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.21D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.05D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26971989905 -1817.26971990 1 1.811335586908e+03 -8.587850522943e+03 2.803496543844e+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. PT1083.800S Mon Sep 20 23:35:02 2021 GINC-DUBNIO PAULAPLA 20-Sep-2021 0 Wavefunction propiconazole_RS CONF68 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2697199 RMSD=3.036e-09 Dipole=-1.3073068,-1.8680027,1.6568333 Quadrupole=4.1556728,-8.8745091,4.7188363,7.0515864,-1.6777737,-3.9372301 PG=C01 [X(C15H17Cl2N3O2)] 0 0.9044777216 -1.273177516 -2.4206401935 0 5.0638276438 1.1850589712 -0.0428097087 0 -1.0987772821 -1.6668171066 -0.1641755897 0 -1.3863860246 -0.0019319101 1.3502309514 0 -1.4404906741 1.9587093056 -0.815373246 0 -0.5053455636 2.6077620126 -1.5608619592 0 -1.4459798975 4.0176870861 -0.0693171639 0 -0.8529779418 -0.286365079 0.0710948438 0 -1.5797912547 -2.2908573513 1.0600371564 0 -1.283693978 -1.2204285514 2.1089666754 0 -3.0575814911 -2.6386545586 0.9058716157 0 -1.6624865848 0.5294471814 -0.9542076937 0 0.6509070733 0.0299100759 0.018055771 0 -3.6358870366 -3.4739326818 2.0579502111 0 1.4926878488 -0.3533677262 -1.0332220817 0 1.2166090947 0.7970399532 1.0404811562 0 -3.0513248641 -4.8861446903 2.1660157849 0 2.8422748647 -0.0114772696 -1.0587847629 0 2.5591840918 1.1580298583 1.0430602855 0 -1.9834461459 2.8145933353 0.0703388645 0 3.3582772094 0.7431006745 -0.0134399557 0 -0.5487211428 3.8364194431 -1.0782459728 0 -0.9735843387 -3.1836187442 1.2184667277 0 -2.0138186388 -1.1711736368 2.9149095599 0 -0.2763718387 -1.3245401754 2.5246765046 0 -3.1751467388 -3.184682725 -0.0365914317 0 -3.6181291536 -1.7024765453 0.8059740025 0 -2.7177053101 0.3136418052 -0.791360732 0 -1.3883252519 0.2425348809 -1.9657854462 0 -4.7186843747 -3.546304823 1.9105815741 0 -3.4959504708 -2.9441575842 3.0076988206 0 0.5829391901 1.1228789592 1.8544051705 0 -3.5623031262 -5.46008862 2.9451422071 0 -3.164983923 -5.4306954998 1.2224473723 0 -1.9863997208 -4.8737133801 2.4160339378 0 3.4713890173 -0.3221261587 -1.8819636217 0 2.9684726059 1.7531063202 1.8491449574 0 -2.7448538588 2.5201237217 0.775133524 0 0.0792840998 4.6239037079 -1.4664013069 Gaussian 16 20-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propiconazole_RS CONF68 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 2155.8010365531 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 -0.0472721752 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384904 0.000000 3.042962 6.791585 0.000000 4.591687 6.704832 2.268918 0.000000 4.303586 6.595570 3.699361 2.921794 0.000000 4.217643 5.945104 4.535959 4.007642 1.360705 0.000000 6.248729 7.099442 5.695888 4.263333 2.189982 2.257739 0.000000 3.204870 6.098086 1.421766 1.414785 2.484221 3.340674 4.346980 0.000000 4.395723 7.578650 1.455849 2.315340 4.647084 5.658623 6.410232 2.350373 0.000000 5.030727 7.120923 2.323926 1.439083 4.322414 5.359898 5.675307 2.282742 1.527660 0.000000 5.350525 9.026520 2.434416 3.153198 5.168503 6.334317 6.917741 3.330224 1.525973 2.570113 0.000000 3.462540 6.819368 2.401145 2.380973 1.453048 2.454872 3.605236 1.540162 3.466719 3.548040 3.929765 0.000000 2.776612 4.562011 2.444072 2.434393 2.964594 3.236545 4.506322 1.537697 3.383445 3.110938 4.654282 2.558637 0.000000 6.746555 10.089818 3.826282 4.197131 6.526052 7.738417 8.089829 4.674694 2.573524 3.257867 1.536038 5.384650 5.900397 0.000000 1.765494 4.012569 3.032504 3.754121 3.741216 3.610932 5.354531 2.593483 4.192342 4.281757 5.448630 3.277305 1.400244 6.752448 0.000000 4.045070 4.015616 3.589262 2.740417 3.442942 3.607053 4.323610 2.529163 4.165975 3.385758 5.485510 3.512774 1.397806 6.543941 2.387447 0.000000 7.052611 10.372759 4.427901 5.224276 7.637768 8.748158 9.319446 5.511751 3.181842 4.070043 2.576667 6.402601 6.518270 1.532232 7.171418 7.195879 0.000000 2.683579 2.720147 4.367192 4.866726 4.720484 4.280077 5.966770 3.873898 5.407370 5.340396 6.750573 4.538327 2.442006 7.979299 1.392454 2.775501 8.300376 0.000000 4.543792 2.730034 4.776804 4.124002 4.482439 4.274749 5.045430 3.830645 5.387599 4.643375 6.780980 4.712398 2.442296 7.801537 2.780771 1.390262 8.322913 2.421908 0.000000 5.590613 7.234103 4.573913 3.150781 1.346040 2.210967 1.325069 3.300591 5.216135 4.574610 5.620480 2.524798 3.833668 6.799023 4.830873 3.905387 8.051931 5.705189 4.932127 0.000000 3.985113 1.762127 5.069099 4.992645 5.014875 4.560598 5.814372 4.336083 5.894215 5.468816 7.310584 5.112608 2.799908 8.425696 2.392200 2.387551 8.804625 1.388666 1.388131 5.729931 0.000000 5.479214 6.293055 5.605685 4.618671 2.095269 1.320757 1.362303 4.290793 6.571064 6.022476 7.222028 3.491694 4.138901 8.532735 4.660868 4.104050 9.636980 5.128893 4.618743 2.102810 5.095789 0.000000 4.518850 7.558208 2.056225 3.211059 5.549599 6.440808 7.330781 3.118507 1.090692 2.177906 2.176636 4.356829 3.795619 2.806576 4.377547 4.546897 2.848412 5.459774 5.600101 6.190038 5.975094 7.398401 0.000000 6.082347 8.024526 3.250189 2.051589 4.903048 6.048833 6.012680 3.196517 2.209666 1.088601 2.697995 4.240945 4.115231 2.944178 5.343420 4.221731 3.929157 6.380971 5.462725 4.896820 6.410857 6.570220 2.830184 0.000000 5.084604 6.434890 2.832566 2.088240 4.826058 5.675126 6.052783 2.725866 2.185827 1.094693 3.475997 4.178662 2.996253 4.015478 4.090402 2.988801 4.529241 4.928619 4.049533 5.105909 4.891610 6.300058 2.376649 1.787323 0.000000 5.097144 9.326059 2.575171 3.905489 5.483613 6.557717 7.407106 3.715415 2.132294 3.469771 1.095539 4.113991 4.997527 2.164036 5.549621 6.025091 2.785998 6.879206 7.273744 6.117426 7.623231 7.568291 2.534176 3.756895 4.292216 0.000000 5.572191 9.188834 2.699925 2.858102 4.557977 5.819750 6.180990 3.192410 2.136717 2.716569 1.095729 3.450255 4.674040 2.169289 5.596712 5.447685 3.508094 6.933515 6.811601 4.859760 7.437912 6.606884 3.059011 2.702537 3.776786 1.761558 0.000000 4.277003 7.865873 2.633725 2.541341 2.082811 3.278667 3.982284 2.140338 3.392040 3.580734 3.422304 1.089301 3.476091 4.827769 4.269755 4.366709 5.991257 5.575894 5.650102 2.745254 6.140616 4.146897 4.394564 4.054204 4.431687 3.607936 2.725248 0.000000 2.785897 6.798269 2.641072 3.325016 2.066742 2.556935 4.225126 2.171454 3.950992 4.330683 4.397054 1.086634 2.852947 5.920651 3.086262 4.016316 6.792695 4.334184 5.047189 3.333985 5.156787 3.795875 4.695743 5.119668 4.884303 4.319762 4.054349 1.775269 0.000000 7.452955 11.040792 4.576114 4.897018 6.962942 8.226523 8.476117 5.380948 3.486004 4.153097 2.143020 5.844580 6.723353 1.095174 7.579048 7.406040 2.154183 8.858908 8.709232 7.164429 9.345489 8.990345 3.825747 3.737141 5.004747 2.510928 2.414763 5.118945 6.361825 0.000000 7.184901 9.981274 4.175982 3.981727 6.548198 7.787122 7.882746 4.761597 2.809244 2.945003 2.168681 5.578909 5.914345 1.096479 6.922987 6.330460 2.162738 8.081460 7.573137 6.639199 8.348868 8.447327 3.101778 2.312747 3.636228 3.070581 2.530670 5.064758 6.271574 1.749664 0.000000 4.911261 4.866380 3.832133 2.323281 3.452622 3.879857 4.024566 2.688498 4.118497 3.006694 5.319985 3.644503 2.138079 6.242644 3.368284 1.081749 7.029462 3.857206 2.136600 3.554029 3.366835 4.152638 4.623106 3.623603 2.679093 6.021143 5.170185 4.306878 4.388023 7.064817 5.874369 0.000000 8.140883 11.291412 5.488691 6.088500 8.583829 9.733410 10.168285 6.509071 4.186646 4.885281 3.517650 7.395186 7.513924 2.176543 8.213338 8.100456 1.094326 9.313292 9.213578 8.900991 9.753317 10.568557 3.855540 4.559990 5.298764 3.770689 4.324212 6.928980 7.833473 2.463758 2.517583 7.855457 0.000000 6.864223 10.634022 4.512063 5.714124 7.856837 8.912760 9.689972 5.756311 3.521050 4.695904 2.811983 6.520631 6.769771 2.179159 7.249911 7.616834 1.095343 8.405897 8.729810 8.408815 9.066207 9.900376 3.138726 4.725795 5.186559 2.574851 3.778678 6.103515 6.745879 2.537409 3.078885 7.575991 1.768164 0.000000 6.686886 9.615630 4.210646 5.022968 7.577731 8.601261 9.248028 5.275144 2.945370 3.732904 2.902328 6.376331 6.062278 2.192811 6.665954 6.656490 1.093951 7.683216 7.676543 8.038181 8.125055 9.494384 2.305728 3.736098 3.941146 3.206449 3.913001 6.142544 6.762694 3.079428 2.520317 6.547981 1.762743 1.767467 0.000000 2.789929 2.861810 5.064130 5.843593 5.519637 4.949926 6.804424 4.745089 6.168119 6.272582 7.467649 5.286075 3.418936 8.716087 2.153276 3.857104 8.930969 1.081624 3.402755 6.588302 2.153807 5.839585 6.128507 7.336101 5.871032 7.468338 7.706597 6.316526 4.893127 9.584155 8.906608 4.938789 9.958536 8.931758 8.305251 0.000000 5.625792 2.879702 5.682593 4.721638 5.155666 4.942266 5.319419 4.682349 6.137022 5.195223 7.516027 5.549947 3.419562 8.425147 3.863058 2.153375 8.967610 3.403783 1.082315 5.367719 2.154363 5.027968 6.348923 5.874563 4.522971 8.104432 7.510831 6.432492 5.984748 9.337019 8.074361 2.467384 9.791957 9.466734 8.293785 4.298917 0.000000 6.157899 7.964103 4.595905 2.921804 2.132196 3.237276 2.154731 3.457057 4.958234 4.231528 5.169902 2.850427 4.278495 6.194213 5.429904 4.328119 7.541969 6.402208 5.482691 1.078513 6.405300 3.160799 5.988875 4.328825 4.892417 5.778310 4.312066 2.706142 3.813164 6.479723 5.950367 3.767138 8.310292 7.974467 7.611612 7.333500 5.863780 0.000000 6.030513 6.220767 6.531216 5.610701 3.136370 2.101319 2.155406 5.229125 7.546479 6.985498 8.259077 4.478915 4.861599 9.581154 5.192166 4.714112 10.650643 5.411749 4.945663 3.144842 5.284271 1.079438 8.323128 7.560416 7.172111 8.579609 7.671873 5.182392 4.647543 10.058669 9.490807 4.851659 11.593523 10.901841 10.466379 6.011845 5.251832 4.174461 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3080145 0.1647398 0.1336686 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.21D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.05D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26971989904 -1817.26971990 1 1.811335586908e+03 -8.587850522943e+03 2.803496543844e+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 5.0027 247.83 0.0023 0.000 87 90 0.28224 88 90 -0.32210 89 91 0.54641 -1817.08587223 2 Singlet-A 5.4577 227.17 0.0597 0.000 87 90 0.39563 87 91 -0.12348 88 90 0.32102 88 91 0.13409 89 90 0.44088 3 Singlet-A 5.4802 226.24 0.0798 0.000 86 90 -0.10485 87 90 -0.29258 87 91 -0.12191 88 90 -0.37991 88 91 0.18906 89 90 0.44882 4 Singlet-A 5.5838 222.04 0.0052 0.000 87 91 0.46862 88 91 0.51556 5 Singlet-A 5.7416 215.94 0.0022 0.000 89 92 0.33281 89 93 0.60565 6 Singlet-A 5.9017 210.08 0.1789 0.000 86 90 0.49411 86 91 -0.13804 87 90 -0.29381 87 91 -0.15815 88 90 0.19075 88 91 0.10237 89 91 0.24595 7 Singlet-A 5.9564 208.15 0.0841 0.000 86 90 0.23893 86 91 0.41904 87 90 0.14441 87 91 -0.29402 88 90 -0.16133 88 91 0.22832 89 90 -0.13407 89 91 -0.21324 8 Singlet-A 6.0028 206.55 0.0262 0.000 84 92 -0.10258 86 91 0.10034 89 92 0.58950 89 93 -0.32506 9 Singlet-A 6.0184 206.01 0.0077 0.000 86 90 -0.11338 87 92 -0.17853 87 93 -0.38063 88 92 0.25260 88 93 0.45298 10 Singlet-A 6.0902 203.58 0.2558 0.000 84 90 0.12777 85 90 0.42039 86 90 0.31483 86 91 -0.11472 87 91 0.20303 87 92 -0.12271 88 90 -0.18008 88 91 -0.13975 89 90 0.10551 89 91 -0.15784 PT46846.700S Tue Sep 21 00:24:23 2021 GINC-DUBNIO PAULAPLA 21-Sep-2021 0 Electronic spectrum propiconazole_RS CONF68 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2697199 RMSD=2.415e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 0.9044777216 -1.273177516 -2.4206401935 0 5.0638276438 1.1850589712 -0.0428097087 0 -1.0987772821 -1.6668171066 -0.1641755897 0 -1.3863860246 -0.0019319101 1.3502309514 0 -1.4404906741 1.9587093056 -0.815373246 0 -0.5053455636 2.6077620126 -1.5608619592 0 -1.4459798975 4.0176870861 -0.0693171639 0 -0.8529779418 -0.286365079 0.0710948438 0 -1.5797912547 -2.2908573513 1.0600371564 0 -1.283693978 -1.2204285514 2.1089666754 0 -3.0575814911 -2.6386545586 0.9058716157 0 -1.6624865848 0.5294471814 -0.9542076937 0 0.6509070733 0.0299100759 0.018055771 0 -3.6358870366 -3.4739326818 2.0579502111 0 1.4926878488 -0.3533677262 -1.0332220817 0 1.2166090947 0.7970399532 1.0404811562 0 -3.0513248641 -4.8861446903 2.1660157849 0 2.8422748647 -0.0114772696 -1.0587847629 0 2.5591840918 1.1580298583 1.0430602855 0 -1.9834461459 2.8145933353 0.0703388645 0 3.3582772094 0.7431006745 -0.0134399557 0 -0.5487211428 3.8364194431 -1.0782459728 0 -0.9735843387 -3.1836187442 1.2184667277 0 -2.0138186388 -1.1711736368 2.9149095599 0 -0.2763718387 -1.3245401754 2.5246765046 0 -3.1751467388 -3.184682725 -0.0365914317 0 -3.6181291536 -1.7024765453 0.8059740025 0 -2.7177053101 0.3136418052 -0.791360732 0 -1.3883252519 0.2425348809 -1.9657854462 0 -4.7186843747 -3.546304823 1.9105815741 0 -3.4959504708 -2.9441575842 3.0076988206 0 0.5829391901 1.1228789592 1.8544051705 0 -3.5623031262 -5.46008862 2.9451422071 0 -3.164983923 -5.4306954998 1.2224473723 0 -1.9863997208 -4.8737133801 2.4160339378 0 3.4713890173 -0.3221261587 -1.8819636217 0 2.9684726059 1.7531063202 1.8491449574 0 -2.7448538588 2.5201237217 0.775133524 0 0.0792840998 4.6239037079 -1.4664013069 Gaussian 16 21-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/octanol/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RS CONF68 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 2155.8010365531 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 -0.0472721752 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384904 0.000000 3.042962 6.791585 0.000000 4.591687 6.704832 2.268918 0.000000 4.303586 6.595570 3.699361 2.921794 0.000000 4.217643 5.945104 4.535959 4.007642 1.360705 0.000000 6.248729 7.099442 5.695888 4.263333 2.189982 2.257739 0.000000 3.204870 6.098086 1.421766 1.414785 2.484221 3.340674 4.346980 0.000000 4.395723 7.578650 1.455849 2.315340 4.647084 5.658623 6.410232 2.350373 0.000000 5.030727 7.120923 2.323926 1.439083 4.322414 5.359898 5.675307 2.282742 1.527660 0.000000 5.350525 9.026520 2.434416 3.153198 5.168503 6.334317 6.917741 3.330224 1.525973 2.570113 0.000000 3.462540 6.819368 2.401145 2.380973 1.453048 2.454872 3.605236 1.540162 3.466719 3.548040 3.929765 0.000000 2.776612 4.562011 2.444072 2.434393 2.964594 3.236545 4.506322 1.537697 3.383445 3.110938 4.654282 2.558637 0.000000 6.746555 10.089818 3.826282 4.197131 6.526052 7.738417 8.089829 4.674694 2.573524 3.257867 1.536038 5.384650 5.900397 0.000000 1.765494 4.012569 3.032504 3.754121 3.741216 3.610932 5.354531 2.593483 4.192342 4.281757 5.448630 3.277305 1.400244 6.752448 0.000000 4.045070 4.015616 3.589262 2.740417 3.442942 3.607053 4.323610 2.529163 4.165975 3.385758 5.485510 3.512774 1.397806 6.543941 2.387447 0.000000 7.052611 10.372759 4.427901 5.224276 7.637768 8.748158 9.319446 5.511751 3.181842 4.070043 2.576667 6.402601 6.518270 1.532232 7.171418 7.195879 0.000000 2.683579 2.720147 4.367192 4.866726 4.720484 4.280077 5.966770 3.873898 5.407370 5.340396 6.750573 4.538327 2.442006 7.979299 1.392454 2.775501 8.300376 0.000000 4.543792 2.730034 4.776804 4.124002 4.482439 4.274749 5.045430 3.830645 5.387599 4.643375 6.780980 4.712398 2.442296 7.801537 2.780771 1.390262 8.322913 2.421908 0.000000 5.590613 7.234103 4.573913 3.150781 1.346040 2.210967 1.325069 3.300591 5.216135 4.574610 5.620480 2.524798 3.833668 6.799023 4.830873 3.905387 8.051931 5.705189 4.932127 0.000000 3.985113 1.762127 5.069099 4.992645 5.014875 4.560598 5.814372 4.336083 5.894215 5.468816 7.310584 5.112608 2.799908 8.425696 2.392200 2.387551 8.804625 1.388666 1.388131 5.729931 0.000000 5.479214 6.293055 5.605685 4.618671 2.095269 1.320757 1.362303 4.290793 6.571064 6.022476 7.222028 3.491694 4.138901 8.532735 4.660868 4.104050 9.636980 5.128893 4.618743 2.102810 5.095789 0.000000 4.518850 7.558208 2.056225 3.211059 5.549599 6.440808 7.330781 3.118507 1.090692 2.177906 2.176636 4.356829 3.795619 2.806576 4.377547 4.546897 2.848412 5.459774 5.600101 6.190038 5.975094 7.398401 0.000000 6.082347 8.024526 3.250189 2.051589 4.903048 6.048833 6.012680 3.196517 2.209666 1.088601 2.697995 4.240945 4.115231 2.944178 5.343420 4.221731 3.929157 6.380971 5.462725 4.896820 6.410857 6.570220 2.830184 0.000000 5.084604 6.434890 2.832566 2.088240 4.826058 5.675126 6.052783 2.725866 2.185827 1.094693 3.475997 4.178662 2.996253 4.015478 4.090402 2.988801 4.529241 4.928619 4.049533 5.105909 4.891610 6.300058 2.376649 1.787323 0.000000 5.097144 9.326059 2.575171 3.905489 5.483613 6.557717 7.407106 3.715415 2.132294 3.469771 1.095539 4.113991 4.997527 2.164036 5.549621 6.025091 2.785998 6.879206 7.273744 6.117426 7.623231 7.568291 2.534176 3.756895 4.292216 0.000000 5.572191 9.188834 2.699925 2.858102 4.557977 5.819750 6.180990 3.192410 2.136717 2.716569 1.095729 3.450255 4.674040 2.169289 5.596712 5.447685 3.508094 6.933515 6.811601 4.859760 7.437912 6.606884 3.059011 2.702537 3.776786 1.761558 0.000000 4.277003 7.865873 2.633725 2.541341 2.082811 3.278667 3.982284 2.140338 3.392040 3.580734 3.422304 1.089301 3.476091 4.827769 4.269755 4.366709 5.991257 5.575894 5.650102 2.745254 6.140616 4.146897 4.394564 4.054204 4.431687 3.607936 2.725248 0.000000 2.785897 6.798269 2.641072 3.325016 2.066742 2.556935 4.225126 2.171454 3.950992 4.330683 4.397054 1.086634 2.852947 5.920651 3.086262 4.016316 6.792695 4.334184 5.047189 3.333985 5.156787 3.795875 4.695743 5.119668 4.884303 4.319762 4.054349 1.775269 0.000000 7.452955 11.040792 4.576114 4.897018 6.962942 8.226523 8.476117 5.380948 3.486004 4.153097 2.143020 5.844580 6.723353 1.095174 7.579048 7.406040 2.154183 8.858908 8.709232 7.164429 9.345489 8.990345 3.825747 3.737141 5.004747 2.510928 2.414763 5.118945 6.361825 0.000000 7.184901 9.981274 4.175982 3.981727 6.548198 7.787122 7.882746 4.761597 2.809244 2.945003 2.168681 5.578909 5.914345 1.096479 6.922987 6.330460 2.162738 8.081460 7.573137 6.639199 8.348868 8.447327 3.101778 2.312747 3.636228 3.070581 2.530670 5.064758 6.271574 1.749664 0.000000 4.911261 4.866380 3.832133 2.323281 3.452622 3.879857 4.024566 2.688498 4.118497 3.006694 5.319985 3.644503 2.138079 6.242644 3.368284 1.081749 7.029462 3.857206 2.136600 3.554029 3.366835 4.152638 4.623106 3.623603 2.679093 6.021143 5.170185 4.306878 4.388023 7.064817 5.874369 0.000000 8.140883 11.291412 5.488691 6.088500 8.583829 9.733410 10.168285 6.509071 4.186646 4.885281 3.517650 7.395186 7.513924 2.176543 8.213338 8.100456 1.094326 9.313292 9.213578 8.900991 9.753317 10.568557 3.855540 4.559990 5.298764 3.770689 4.324212 6.928980 7.833473 2.463758 2.517583 7.855457 0.000000 6.864223 10.634022 4.512063 5.714124 7.856837 8.912760 9.689972 5.756311 3.521050 4.695904 2.811983 6.520631 6.769771 2.179159 7.249911 7.616834 1.095343 8.405897 8.729810 8.408815 9.066207 9.900376 3.138726 4.725795 5.186559 2.574851 3.778678 6.103515 6.745879 2.537409 3.078885 7.575991 1.768164 0.000000 6.686886 9.615630 4.210646 5.022968 7.577731 8.601261 9.248028 5.275144 2.945370 3.732904 2.902328 6.376331 6.062278 2.192811 6.665954 6.656490 1.093951 7.683216 7.676543 8.038181 8.125055 9.494384 2.305728 3.736098 3.941146 3.206449 3.913001 6.142544 6.762694 3.079428 2.520317 6.547981 1.762743 1.767467 0.000000 2.789929 2.861810 5.064130 5.843593 5.519637 4.949926 6.804424 4.745089 6.168119 6.272582 7.467649 5.286075 3.418936 8.716087 2.153276 3.857104 8.930969 1.081624 3.402755 6.588302 2.153807 5.839585 6.128507 7.336101 5.871032 7.468338 7.706597 6.316526 4.893127 9.584155 8.906608 4.938789 9.958536 8.931758 8.305251 0.000000 5.625792 2.879702 5.682593 4.721638 5.155666 4.942266 5.319419 4.682349 6.137022 5.195223 7.516027 5.549947 3.419562 8.425147 3.863058 2.153375 8.967610 3.403783 1.082315 5.367719 2.154363 5.027968 6.348923 5.874563 4.522971 8.104432 7.510831 6.432492 5.984748 9.337019 8.074361 2.467384 9.791957 9.466734 8.293785 4.298917 0.000000 6.157899 7.964103 4.595905 2.921804 2.132196 3.237276 2.154731 3.457057 4.958234 4.231528 5.169902 2.850427 4.278495 6.194213 5.429904 4.328119 7.541969 6.402208 5.482691 1.078513 6.405300 3.160799 5.988875 4.328825 4.892417 5.778310 4.312066 2.706142 3.813164 6.479723 5.950367 3.767138 8.310292 7.974467 7.611612 7.333500 5.863780 0.000000 6.030513 6.220767 6.531216 5.610701 3.136370 2.101319 2.155406 5.229125 7.546479 6.985498 8.259077 4.478915 4.861599 9.581154 5.192166 4.714112 10.650643 5.411749 4.945663 3.144842 5.284271 1.079438 8.323128 7.560416 7.172111 8.579609 7.671873 5.182392 4.647543 10.058669 9.490807 4.851659 11.593523 10.901841 10.466379 6.011845 5.251832 4.174461 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3080145 0.1647398 0.1336686 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1027 RedAO= T EigKep= 1.03D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.70D-07 NBFU= 1024 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1129 1125 1125 1125 1129 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27423132553 -1817.34016299923 -0.065931673704 -1817.34008231601 0.000080683224 -1817.34062542819 -0.000543112181 -1817.34066227116 -0.000036842973 -1817.34066679251 -0.000004521350 -1817.34066739115 -0.000000598638 -1817.34066743485 -0.000000043700 -1817.34066744012 -0.000000005268 -1817.34066744087 -0.000000000754 -1817.34066744075 0.000000000118 -1817.34066744067 0.000000000087 -1817.34066744 12 1.811019181360e+03 -8.587974894074e+03 2.803866372981e+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. PT46915.800S Tue Sep 21 01:13:26 2021 GINC-DUBNIO PAULAPLA 21-Sep-2021 0 Single Point propiconazole_RSCONF68 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3406674 RMSD=6.377e-09 Dipole=-1.3091778,-1.8390094,1.6191061 Quadrupole=4.037802,-8.6692556,4.6314536,6.7850705,-1.6057604,-3.7543768 PG=C01 [X(C15H17Cl2N3O2)] 0 0.9044777216 -1.273177516 -2.4206401935 0 5.0638276438 1.1850589712 -0.0428097087 0 -1.0987772821 -1.6668171066 -0.1641755897 0 -1.3863860246 -0.0019319101 1.3502309514 0 -1.4404906741 1.9587093056 -0.815373246 0 -0.5053455636 2.6077620126 -1.5608619592 0 -1.4459798975 4.0176870861 -0.0693171639 0 -0.8529779418 -0.286365079 0.0710948438 0 -1.5797912547 -2.2908573513 1.0600371564 0 -1.283693978 -1.2204285514 2.1089666754 0 -3.0575814911 -2.6386545586 0.9058716157 0 -1.6624865848 0.5294471814 -0.9542076937 0 0.6509070733 0.0299100759 0.018055771 0 -3.6358870366 -3.4739326818 2.0579502111 0 1.4926878488 -0.3533677262 -1.0332220817 0 1.2166090947 0.7970399532 1.0404811562 0 -3.0513248641 -4.8861446903 2.1660157849 0 2.8422748647 -0.0114772696 -1.0587847629 0 2.5591840918 1.1580298583 1.0430602855 0 -1.9834461459 2.8145933353 0.0703388645 0 3.3582772094 0.7431006745 -0.0134399557 0 -0.5487211428 3.8364194431 -1.0782459728 0 -0.9735843387 -3.1836187442 1.2184667277 0 -2.0138186388 -1.1711736368 2.9149095599 0 -0.2763718387 -1.3245401754 2.5246765046 0 -3.1751467388 -3.184682725 -0.0365914317 0 -3.6181291536 -1.7024765453 0.8059740025 0 -2.7177053101 0.3136418052 -0.791360732 0 -1.3883252519 0.2425348809 -1.9657854462 0 -4.7186843747 -3.546304823 1.9105815741 0 -3.4959504708 -2.9441575842 3.0076988206 0 0.5829391901 1.1228789592 1.8544051705 0 -3.5623031262 -5.46008862 2.9451422071 0 -3.164983923 -5.4306954998 1.2224473723 0 -1.9863997208 -4.8737133801 2.4160339378 0 3.4713890173 -0.3221261587 -1.8819636217 0 2.9684726059 1.7531063202 1.8491449574 0 -2.7448538588 2.5201237217 0.775133524 0 0.0792840998 4.6239037079 -1.4664013069