Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization imazalil CONF44 octanol EM64L-G16RevC.01 26-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 77 77 518 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C14H14Cl2N2O)] C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2904856/Gau-16448.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2904856/" chk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/octanol/CONF44/opt-b3ly #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imazalil CONF44 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 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 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 2 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7363 1.7286 1.4017 1.4217 1.4423 1.3679 1.3524 1.3068 1.366 1.5304 1.5142 1.0973 1.0903 1.0888 1.3908 1.3919 1.3862 1.3836 1.0818 1.3633 1.0777 1.079 1.4967 1.0915 1.0973 1.3837 1.0811 1.3846 1.0811 1.0793 1.3266 1.0865 1.0828 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 115.0341 126.1574 126.8417 106.8579 105.4545 107.6581 111.9694 110.8498 110.9116 105.851 109.4196 113.2638 109.3873 108.4065 109.1795 109.4344 106.9756 122.4237 120.3591 117.1522 120.2987 117.3245 122.3752 121.9462 119.4786 118.5748 105.6152 122.337 132.0456 111.8807 122.1427 125.9698 112.4138 106.537 110.6647 110.2656 109.8848 106.8809 118.4812 120.5594 120.9594 118.9778 120.1684 120.8536 119.1381 119.7967 121.0653 110.1872 122.0159 127.7962 123.6315 117.255 119.0911 121.4728 121.9831 116.5416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 33 -163.5153 74.3221 -48.1766 80.8386 -158.277 -42.4453 -94.2482 143.7198 27.4045 80.8242 -41.2077 -157.5231 176.4847 -3.9877 0.6037 -179.8686 -176.5419 4.353 -0.6976 -179.8027 0.4795 179.5432 -0.0773 -179.7916 -69.0459 53.102 169.8794 53.7691 175.9169 -67.3056 172.3556 -65.4966 51.2809 -157.0434 25.9727 82.6723 -94.3116 -33.7342 149.2819 2.0148 -177.517 179.09 -0.4417 177.712 -2.5201 0.5731 -179.659 -179.4505 0.6279 0.0945 -179.8271 -0.3553 179.8143 179.8749 0.0445 -0.3347 179.3587 -179.7973 -0.1039 121.1339 -60.6044 2.4157 -179.3226 -115.147 63.1147 -179.8311 0.1442 0.0902 -179.9346 179.9577 -0.0174 -0.2131 179.8118 178.1371 -1.271 -0.0945 -179.5026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 537 A 518 A 830 537 1674.5902528629 33 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= 518 RedAO= T EigKep= 1.19D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.85D-07 NBFU= 516 Berny optimization. local minimum Step number 9 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00338 0.00498 0.00813 0.01066 0.01184 0.01554 0.01712 0.01753 0.01786 0.02218 0.02255 0.02274 0.02288 0.02296 0.02300 0.02303 0.02324 0.02407 0.02460 0.02566 0.02862 0.03060 0.03063 0.04290 0.05110 0.05293 0.05400 0.05745 0.06613 0.07096 0.07889 0.09675 0.11655 0.12940 0.14121 0.14765 0.15398 0.15818 0.16000 0.16000 0.16001 0.16003 0.16008 0.16052 0.18047 0.18667 0.19601 0.20495 0.22084 0.22389 0.22934 0.23332 0.23780 0.24457 0.24810 0.25001 0.25373 0.26735 0.27869 0.29221 0.30515 0.32270 0.32558 0.32732 0.34033 0.34136 0.34684 0.34811 0.35049 0.35267 0.35523 0.35696 0.35846 0.35861 0.35915 0.36099 0.36138 0.36307 0.39230 0.41317 0.43496 0.44453 0.44961 0.45661 0.47181 0.47890 0.48233 0.48788 0.50830 0.51877 0.55763 0.60622 0.63676 -6.86225747e-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 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 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 3.34423 3.33163 2.68856 2.72925 2.75422 2.60922 2.57514 2.49449 2.60991 2.90508 2.87622 2.06848 2.06109 2.05880 2.63964 2.64186 2.63056 2.62632 2.04588 2.58858 2.03667 2.03844 2.83478 2.06346 2.07299 2.62526 2.04408 2.62690 2.04538 2.03993 2.51589 2.05620 2.05129 2.05425 2.00830 2.20256 2.21120 1.86570 1.83976 1.86642 1.95373 1.92022 1.94754 1.85896 1.91418 1.97541 1.90140 1.88724 1.89320 1.91262 1.89242 2.14148 2.09526 2.04499 2.10199 2.04311 2.13804 2.12931 2.06857 2.08530 1.84601 2.12433 2.31284 1.95068 2.12597 2.20653 1.95015 1.84725 1.91280 1.93495 1.93165 1.88414 2.06135 2.10784 2.11400 2.07094 2.10530 2.10693 2.07477 2.08669 2.12172 1.92256 2.12585 2.23477 2.15987 2.02956 2.09371 2.12315 2.12093 2.03907 -2.83484 1.31034 -0.82269 1.47005 -2.70523 -0.67760 -1.65014 2.52546 0.47210 1.38661 -0.72098 -2.77433 3.06321 -0.07683 0.00942 -3.13061 -3.06384 0.07927 -0.01062 3.13249 0.00711 -3.13609 -0.00085 -3.13864 -1.18312 0.92911 2.99215 0.95875 3.07098 -1.14917 3.04728 -1.12368 0.93936 -2.75712 0.44433 1.43496 -1.64678 -0.62064 2.58081 0.04152 -3.09032 3.12488 -0.00696 3.09054 -0.04765 0.00556 -3.13263 -3.12670 0.01367 0.00545 -3.13736 -0.00277 -3.13764 3.13539 0.00052 -0.00543 3.13206 3.13437 -0.01133 2.11369 -1.03782 0.05766 -3.09384 -2.03260 1.09908 3.13885 -0.00237 -0.00151 3.14044 -3.14013 0.00109 -0.00527 3.13596 3.12303 -0.00942 -0.00830 -3.14075 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00004 0.00003 0.00004 0.00001 0.00002 0.00002 0.00003 0.00003 0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00006 -0.00003 0.00001 -0.00002 -0.00002 -0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00005 0.00004 0.00000 -0.00004 0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00005 0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00011 0.00006 0.00007 0.00017 0.00012 0.00013 0.00003 0.00004 0.00002 -0.00007 -0.00005 -0.00008 0.00005 -0.00001 0.00013 0.00008 -0.00006 0.00002 -0.00014 -0.00006 0.00010 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00004 0.00010 0.00007 0.00012 0.00007 0.00004 0.00009 0.00005 0.00009 0.00000 0.00004 0.00004 0.00007 0.00004 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00007 -0.00005 -0.00001 0.00001 -0.00010 -0.00004 -0.00003 0.00003 -0.00004 0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 0.00006 0.00005 -0.00001 -0.00002 -0.00008 -0.00009 -0.00004 -0.00014 0.00003 -0.00005 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 -0.00000 0.00000 -0.00005 0.00001 -0.00000 0.00006 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00000 -0.00001 -0.00001 0.00008 0.00005 -0.00003 -0.00001 -0.00002 -0.00001 0.00009 0.00002 -0.00008 0.00002 -0.00004 -0.00007 0.00003 -0.00000 -0.00001 -0.00003 0.00009 -0.00007 0.00005 0.00002 0.00000 0.00003 -0.00003 -0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00004 -0.00001 0.00010 0.00001 -0.00000 -0.00008 -0.00000 0.00003 0.00001 -0.00004 -0.00000 0.00004 -0.00004 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00007 0.00006 0.00002 -0.00004 0.00002 0.00000 0.00006 0.00003 0.00005 0.00010 0.00015 0.00006 0.00011 -0.00002 0.00032 0.00036 0.00023 0.00007 0.00008 -0.00014 -0.00013 -0.00003 -0.00021 0.00018 0.00000 -0.00015 0.00004 0.00006 0.00008 -0.00010 -0.00012 -0.00003 -0.00005 -0.00007 0.00002 -0.00013 -0.00015 -0.00006 -0.00003 0.00007 -0.00002 0.00009 0.00003 0.00014 0.00003 0.00010 -0.00007 0.00000 -0.00004 -0.00006 0.00006 0.00004 0.00002 0.00002 -0.00005 -0.00005 -0.00006 -0.00003 -0.00004 -0.00001 0.00005 0.00003 0.00004 0.00002 0.00048 0.00039 0.00037 0.00028 0.00043 0.00034 -0.00003 0.00005 -0.00004 0.00005 0.00009 0.00001 0.00005 -0.00003 -0.00009 -0.00007 0.00001 0.00003 -0.00004 -0.00005 -0.00001 -0.00010 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00004 0.00000 -0.00001 0.00006 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00009 0.00005 -0.00004 0.00000 -0.00002 -0.00001 0.00014 -0.00001 -0.00007 -0.00000 -0.00006 -0.00008 0.00001 -0.00002 -0.00001 -0.00002 0.00013 -0.00012 0.00009 0.00002 -0.00004 0.00006 -0.00003 -0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00000 -0.00005 0.00005 -0.00001 0.00005 0.00005 -0.00002 -0.00007 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00004 -0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00009 0.00008 0.00002 -0.00005 0.00003 0.00011 0.00012 0.00010 0.00022 0.00023 0.00028 0.00009 0.00015 -0.00000 0.00025 0.00031 0.00016 0.00012 0.00008 -0.00001 -0.00005 -0.00010 -0.00019 0.00004 -0.00006 -0.00005 0.00005 0.00005 0.00005 -0.00008 -0.00013 0.00001 0.00004 -0.00001 0.00014 -0.00007 -0.00012 0.00003 0.00003 0.00016 -0.00001 0.00012 0.00007 0.00021 0.00006 0.00012 -0.00007 -0.00001 -0.00008 -0.00008 0.00006 0.00006 0.00002 0.00002 -0.00003 -0.00003 -0.00005 -0.00001 -0.00006 -0.00001 -0.00003 -0.00002 0.00003 0.00003 0.00038 0.00035 0.00034 0.00031 0.00039 0.00036 -0.00004 0.00003 -0.00004 0.00003 0.00008 0.00001 0.00003 -0.00004 -0.00003 -0.00002 0.00000 0.00001 3.34418 3.33158 2.68855 2.72916 2.75426 2.60920 2.57515 2.49450 2.60991 2.90508 2.87628 2.06848 2.06107 2.05879 2.63962 2.64184 2.63053 2.62632 2.04588 2.58854 2.03668 2.03843 2.83484 2.06346 2.07299 2.62525 2.04408 2.62690 2.04538 2.03993 2.51586 2.05619 2.05129 2.05425 2.00839 2.20261 2.21117 1.86571 1.83974 1.86641 1.95387 1.92021 1.94747 1.85896 1.91412 1.97533 1.90141 1.88722 1.89319 1.91260 1.89256 2.14135 2.09535 2.04501 2.10196 2.04317 2.13801 2.12930 2.06854 2.08534 1.84601 2.12430 2.31287 1.95068 2.12592 2.20658 1.95014 1.84730 1.91284 1.93493 1.93159 1.88415 2.06138 2.10784 2.11397 2.07093 2.10534 2.10689 2.07476 2.08671 2.12171 1.92258 2.12585 2.23474 2.15989 2.02947 2.09378 2.12317 2.12089 2.03910 -2.83472 1.31045 -0.82260 1.47027 -2.70500 -0.67732 -1.65005 2.52561 0.47210 1.38686 -0.72067 -2.77418 3.06333 -0.07675 0.00942 -3.13066 -3.06394 0.07908 -0.01058 3.13243 0.00705 -3.13604 -0.00080 -3.13859 -1.18320 0.92898 2.99215 0.95880 3.07098 -1.14903 3.04721 -1.12380 0.93938 -2.75709 0.44449 1.43495 -1.64665 -0.62057 2.58102 0.04158 -3.09020 3.12481 -0.00697 3.09046 -0.04773 0.00562 -3.13257 -3.12668 0.01370 0.00542 -3.13739 -0.00282 -3.13765 3.13534 0.00051 -0.00545 3.13204 3.13439 -0.01130 2.11407 -1.03746 0.05801 -3.09353 -2.03221 1.09944 3.13882 -0.00234 -0.00155 3.14048 -3.14006 0.00110 -0.00523 3.13592 3.12300 -0.00944 -0.00830 -3.14074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.001431 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.373293e-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 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7697 1.763 1.4227 1.4443 1.4575 1.3807 1.3627 1.32 1.3811 1.5373 1.522 1.0946 1.0907 1.0895 1.3968 1.398 1.392 1.3898 1.0826 1.3698 1.0778 1.0787 1.5001 1.0919 1.097 1.3892 1.0817 1.3901 1.0824 1.0795 1.3313 1.0881 1.0855 1.0871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 115.0669 126.1976 126.6926 106.8969 105.4107 106.9383 111.9404 110.0205 111.5857 106.5106 109.6742 113.1824 108.942 108.1307 108.4724 109.5849 108.4279 122.6975 120.0493 117.1692 120.4353 117.0618 122.5006 122.0004 118.5203 119.479 105.7686 121.7153 132.516 111.766 121.809 126.4249 111.7352 105.8398 109.5953 110.8643 110.6756 107.9534 118.1068 120.7701 121.1231 118.656 120.6247 120.7181 118.8758 119.5584 121.5658 110.1544 121.8025 128.0427 123.7517 116.2853 119.9606 121.6476 121.5206 116.8299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 -162.4242 75.0769 -47.1369 84.2275 -154.9982 -38.8235 -94.5461 144.698 27.0495 79.447 -41.3089 -158.9575 175.5088 -4.402 0.54 -179.3708 -175.5451 4.5419 -0.6087 179.4784 0.4073 -179.6846 -0.0487 -179.8309 -67.7877 53.234 171.4374 54.9325 175.9543 -65.8424 174.5961 -64.3821 53.8212 -157.9714 25.4581 82.2171 -94.3535 -35.56 147.8695 2.379 -177.0622 179.0424 -0.3988 177.0749 -2.7303 0.3186 -179.4866 -179.1466 0.7835 0.3123 -179.7576 -0.1586 -179.7735 179.6448 0.0299 -0.3111 179.4539 179.586 -0.6491 121.1054 -59.4626 3.304 -177.264 -116.4596 62.9725 179.8431 -0.136 -0.0868 179.9341 -179.9164 0.0626 -0.3018 179.6771 178.9366 -0.5395 -0.4756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0389684844 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.349798 0.000000 4.413721 6.685943 0.000000 4.494852 6.473544 2.941256 0.000000 6.521868 7.091726 4.277265 2.203195 0.000000 3.086963 6.033021 1.401732 2.483163 4.354642 0.000000 3.553968 6.699610 2.368227 1.442311 3.593088 1.530421 0.000000 2.717677 4.519682 2.417802 2.917778 4.511195 1.514202 2.507839 0.000000 1.736337 3.971793 3.692001 3.814539 5.512573 2.546638 3.296721 1.390779 0.000000 3.989451 3.979667 2.800749 3.232823 4.139970 2.522016 3.373979 1.391881 2.374536 0.000000 4.639426 5.833559 4.057248 1.367911 2.238257 3.401638 2.505903 3.262703 3.825792 3.376698 0.000000 5.746839 7.165280 3.163757 1.352419 1.306805 3.290796 2.499698 3.798694 4.906962 3.724123 2.184766 0.000000 4.854720 6.904737 1.421718 4.334213 5.548686 2.381749 3.671184 3.042633 4.153183 3.307138 5.361591 4.510823 0.000000 2.673226 2.689253 4.828582 4.747816 6.114902 3.829722 4.518801 2.433205 1.386208 2.769077 4.421588 5.761629 5.177387 0.000000 4.495175 2.698897 4.170751 4.284015 4.891156 3.807767 4.572428 2.426879 2.759430 1.383621 4.031025 4.775452 4.510522 2.410213 0.000000 3.961591 1.728614 5.001048 4.928228 5.828564 4.304470 5.028840 2.791079 2.380255 2.384929 4.498298 5.689099 5.306667 1.383712 1.384624 0.000000 5.939314 6.268833 4.713840 2.175715 1.365984 4.396171 3.580350 4.226961 4.937656 3.930613 1.363303 2.127205 5.995544 5.360893 4.434027 5.122187 0.000000 5.163043 8.064922 2.425733 5.224860 6.657873 3.106937 4.251249 4.063976 4.939535 4.644369 6.365555 5.486064 1.496723 6.085147 5.839054 6.455383 7.126479 0.000000 6.458526 9.225402 3.484436 6.292011 7.526529 4.364989 5.389111 5.342806 6.253418 5.789021 7.498899 6.360723 2.489877 7.363604 6.962351 7.659313 8.152573 1.326612 0.000000 2.658126 6.503803 2.064867 3.376575 5.378381 1.097256 2.112698 2.145133 2.705115 3.364458 4.268122 4.261791 2.584536 4.070517 4.537097 4.802753 5.374721 2.787586 4.076317 0.000000 4.303118 7.764187 2.558646 2.076813 3.948037 2.151147 1.090335 3.444934 4.271859 4.279084 3.305767 2.719085 3.813411 5.551113 5.553082 6.077062 4.206812 4.106543 5.081131 2.462069 0.000000 2.969810 6.654753 3.303183 2.063351 4.241989 2.153249 1.088784 2.802586 3.118487 3.868566 2.643056 3.324096 4.476008 4.309794 4.884827 5.052000 3.918276 4.919369 6.110817 2.370471 1.751424 0.000000 4.857912 4.823993 2.459931 3.155014 3.661216 2.714591 3.481126 2.142293 3.361096 1.081759 3.522964 3.245592 2.998647 3.850734 2.125185 3.359385 3.797438 4.453572 5.453983 3.681245 4.209669 4.222420 0.000000 4.049824 5.408851 4.563726 2.147000 3.297205 3.617429 2.807757 3.248865 3.399471 3.578728 1.077672 3.212604 5.782514 3.872704 4.031413 4.154300 2.233355 6.712635 7.929707 4.308765 3.718970 2.534224 4.017996 0.000000 6.209164 7.909765 2.913803 2.132154 2.128016 3.422357 2.802745 4.228343 5.454269 4.194941 3.215247 1.079018 4.168839 6.423979 5.375644 6.373080 3.179076 5.012281 5.716097 4.303769 2.659218 3.775862 3.547821 4.195644 0.000000 5.870761 7.301225 2.023846 4.795863 5.603499 3.253453 4.391695 3.790508 4.996969 3.687560 5.816531 4.674626 1.091468 5.892943 4.809248 5.795449 6.227463 2.136157 2.611151 3.626571 4.476123 5.306824 3.095497 6.373301 4.205164 0.000000 4.436501 6.068421 2.080028 4.675931 5.939019 2.552031 4.035332 2.668782 3.586979 2.874674 5.492145 5.021665 1.097326 4.442687 3.874837 4.544151 6.186422 2.135781 3.168285 2.693041 4.418173 4.685649 2.830876 5.764237 4.879240 1.758127 0.000000 2.800545 2.841947 5.786301 5.602515 7.031603 4.693872 5.297132 3.408631 2.148078 3.850153 5.183615 6.698700 6.093491 1.081097 3.392759 2.150007 6.170652 6.868396 8.149391 4.767621 6.308331 4.908180 4.931826 4.471104 7.391324 6.863953 5.325230 0.000000 5.576280 2.855927 4.791780 4.892358 5.046647 4.663288 5.379216 3.401498 3.840529 2.141662 4.581380 5.136269 5.064973 3.391942 1.081126 2.149751 4.680831 6.479300 7.497848 5.467571 6.312454 5.788499 2.444392 4.713383 5.711788 5.147295 4.468913 4.289764 0.000000 6.635557 6.287596 5.718607 3.230475 2.143328 5.372426 4.601145 5.013695 5.577671 4.580889 2.197005 3.155417 6.949096 5.772373 4.799616 5.399629 1.079254 8.135425 9.169097 6.343568 5.260423 4.828197 4.505209 2.746972 4.169731 7.141297 7.059441 6.503609 4.896803 0.000000 4.500486 8.062487 2.801326 5.257202 6.965574 2.991985 4.068306 3.994702 4.624018 4.862688 6.351847 5.752964 2.215894 5.842089 6.030397 6.437468 7.280924 1.086526 2.083760 2.309422 3.925631 4.522209 4.885980 6.549995 5.390995 3.096324 2.588737 6.505706 6.806781 8.295413 0.000000 6.915457 10.073536 4.385943 7.072339 8.417403 5.110111 6.048554 6.154733 6.944336 6.733359 8.303428 7.204748 3.479877 8.091804 7.903790 8.505937 9.026878 2.105284 1.082783 4.640682 5.638280 6.669701 6.467599 8.682073 6.538477 3.692081 4.082138 8.799448 8.492293 10.063927 2.420334 0.000000 7.237330 9.476798 3.783109 6.606586 7.549135 4.893991 5.901879 5.780493 6.817045 5.985167 7.806953 6.469716 2.749402 7.847218 7.120120 7.963923 8.298329 2.111640 1.084193 4.812973 5.608616 6.737356 5.483225 8.343174 5.747332 2.411982 3.459445 8.703334 7.511028 9.283615 3.064983 1.843107 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3390310 0.2360582 0.1859684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.410513 0.000000 4.476526 6.743023 0.000000 4.561797 6.545450 2.940591 0.000000 6.604332 7.165340 4.259572 2.221145 0.000000 3.125661 6.081106 1.422723 2.500313 4.374724 0.000000 3.594185 6.756784 2.379464 1.457472 3.624983 1.537301 0.000000 2.754519 4.560481 2.441085 2.958614 4.553255 1.522028 2.530111 0.000000 1.769689 4.008936 3.726298 3.864265 5.569229 2.562166 3.323853 1.396836 0.000000 4.032951 4.017824 2.811547 3.269611 4.173655 2.530215 3.397254 1.398011 2.385152 0.000000 4.723977 5.909225 4.069877 1.380741 2.255556 3.430962 2.531323 3.314806 3.891139 3.420505 0.000000 5.815191 7.238040 3.138846 1.362705 1.320025 3.301806 2.520848 3.834056 4.954134 3.755763 2.203895 0.000000 4.936199 6.989242 1.444259 4.361086 5.550011 2.418915 3.702046 3.087169 4.210353 3.340482 5.406492 4.505858 0.000000 2.703898 2.720984 4.865648 4.803195 6.179312 3.850380 4.551143 2.445084 1.392032 2.784033 4.491866 5.816986 5.239658 0.000000 4.542055 2.731046 4.189106 4.325034 4.929883 3.823196 4.600518 2.438273 2.773067 1.389790 4.077847 4.813482 4.553577 2.425731 0.000000 3.997365 1.763024 5.025239 4.972544 5.878423 4.318254 5.054578 2.797463 2.385342 2.390986 4.553107 5.733333 5.357855 1.389229 1.390098 0.000000 6.025817 6.342267 4.713910 2.193358 1.381104 4.422722 3.611684 4.274600 4.999902 3.969602 1.369819 2.149148 6.023195 5.430246 4.476574 5.176108 0.000000 5.311299 8.208565 2.437374 5.236490 6.626738 3.164574 4.279219 4.146175 5.056971 4.703192 6.409356 5.443867 1.500100 6.211688 5.918743 6.560484 7.140719 0.000000 6.619276 9.359623 3.501163 6.294871 7.466694 4.428293 5.423618 5.421451 6.371349 5.836424 7.528539 6.299402 2.498401 7.488451 7.027982 7.756046 8.143271 1.331349 0.000000 2.713645 6.561161 2.070889 3.400399 5.400945 1.094595 2.125526 2.153253 2.733045 3.369024 4.313582 4.270721 2.596868 4.102930 4.553877 4.824239 5.412616 2.847981 4.150078 0.000000 4.337972 7.817941 2.552451 2.084669 3.974857 2.148350 1.090683 3.458538 4.293779 4.293712 3.329087 2.731187 3.817909 5.579347 5.574420 6.097912 4.236524 4.089563 5.078220 2.458897 0.000000 3.006324 6.698003 3.322229 2.073504 4.273216 2.161728 1.089471 2.816235 3.138814 3.881129 2.660971 3.345710 4.517967 4.332262 4.900827 5.065822 3.944642 4.980854 6.181791 2.404802 1.768555 0.000000 4.891186 4.871972 2.440440 3.166996 3.673209 2.702541 3.483547 2.138192 3.366002 1.082634 3.542811 3.253644 3.003509 3.866656 2.141141 3.373331 3.816148 4.463024 5.450852 3.660417 4.202079 4.216347 0.000000 4.133411 5.484843 4.578582 2.152349 3.316261 3.640947 2.821138 3.295014 3.465330 3.616405 1.077761 3.228439 5.833536 3.945640 4.075499 4.209662 2.243519 6.778814 7.985742 4.357322 3.734119 2.540389 4.032058 0.000000 6.257227 7.967053 2.867801 2.137786 2.144059 3.417147 2.814649 4.244379 5.481067 4.209440 3.232444 1.078694 4.132844 6.459169 5.397615 6.399138 3.202301 4.921965 5.608384 4.288157 2.664018 3.791739 3.541663 4.207647 0.000000 5.929309 7.324560 2.034479 4.798283 5.567280 3.273759 4.413320 3.795667 5.014274 3.668892 5.822343 4.646156 1.091935 5.906906 4.792951 5.790320 6.211373 2.146950 2.630830 3.634150 4.489085 5.334506 3.054493 6.382974 4.161301 0.000000 4.465130 6.171131 2.086129 4.702227 5.968422 2.546668 4.036354 2.693459 3.615646 2.925420 5.543927 5.034192 1.096980 4.493033 3.944856 4.607117 6.235707 2.148417 3.192618 2.642260 4.389811 4.688276 2.870684 5.815425 4.860482 1.770349 0.000000 2.825547 2.867074 5.827166 5.660565 7.101297 4.717140 5.331556 3.421924 2.156021 3.865701 5.257598 6.757838 6.159451 1.081678 3.408051 2.157176 6.245276 7.008566 8.292264 4.807133 6.340347 4.935044 4.948321 4.550505 7.429959 6.883133 5.372662 0.000000 5.624310 2.876639 4.811457 4.931049 5.080032 4.682615 5.409391 3.416830 3.855423 2.153051 4.619297 5.173621 5.108726 3.405848 1.082370 2.154307 4.714239 6.551334 7.551890 5.485524 6.336635 5.804461 2.473957 4.747085 5.737412 5.129991 4.553052 4.302436 0.000000 6.728270 6.364752 5.718226 3.249160 2.155018 5.399945 4.633694 5.062391 5.644382 4.619544 2.205490 3.176404 6.976700 5.848607 4.843551 5.459765 1.079485 8.153095 9.158920 6.385150 5.292052 4.857110 4.525090 2.763976 4.192956 7.118610 7.114606 6.587583 4.928876 0.000000 4.669206 8.244094 2.784921 5.246026 6.922081 3.028391 4.062154 4.083644 4.764558 4.931987 6.387032 5.687941 2.209048 6.000310 6.132848 6.573255 7.288484 1.088092 2.098414 2.360570 3.855606 4.561856 4.896942 6.614834 5.270260 3.098765 2.590088 6.683735 6.901212 8.312685 0.000000 7.107254 10.244354 4.399044 7.066887 8.342830 5.177751 6.077630 6.249594 7.090360 6.795510 8.332262 7.126424 3.491559 8.250722 7.991585 8.633407 9.011731 2.113610 1.085498 4.728069 5.619923 6.745147 6.471037 8.745219 6.406428 3.714417 4.112675 8.983426 8.566207 10.050038 2.444384 0.000000 7.370713 9.558049 3.801471 6.607446 7.479391 4.949737 5.941168 5.833056 6.900368 6.001375 7.821637 6.410026 2.751876 7.929340 7.143988 8.015085 8.272190 2.113639 1.087064 4.875118 5.627271 6.804849 5.457530 8.378881 5.654118 2.426080 3.477136 8.800465 7.521849 9.250340 3.076214 1.850726 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3362324 0.2288362 0.1826129 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= 532 532 532 532 532 MxSgAt= 33 MxSgA2= 33. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1657.3038053185 33 33 33 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 -0.0384241243 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 537 A 518 A 518 830 537 77 77 1660.6929682156 33 33 33 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 -0.0388217685 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 537 A 518 A 518 830 537 77 77 1660.1929875232 33 33 33 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 -0.0387573180 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 537 A 518 A 518 830 537 77 77 1660.0638464851 33 33 33 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 -0.0387438799 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 537 A 518 A 518 830 537 77 77 1660.1763331618 33 33 33 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 -0.0387487609 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 537 A 518 A 518 830 537 77 77 1660.1049659482 33 33 33 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 -0.0387397863 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 537 A 518 A 518 830 537 77 77 1660.0127585941 33 33 33 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 -0.0387364288 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 537 A 518 A 518 830 537 77 77 1659.9484070079 33 33 33 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 -0.0387342739 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= 518 RedAO= T EigKep= 1.27D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 7.44D-07 NBFU= 516 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= 532 531 531 532 532 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1646.84598141065 -1647.03547550164 -0.189494090986 -1647.27944195977 -0.243966458128 -1647.29257870042 -0.013136740656 -1647.30102009416 -0.008441393735 -1647.30139102124 -0.000370927081 -1647.30142317335 -0.000032152111 -1647.30142581280 -0.000002639450 -1647.30142613989 -0.000000327087 -1647.30142616418 -0.000000024293 -1647.30142616736 -0.000000003178 -1647.30142616778 -0.000000000422 -1647.30142616783 -0.000000000046 -1647.30142616789 -0.000000000060 -1647.30142616779 0.000000000095 -1647.30142617 15 1.642483054003e+03 -7.226823544788e+03 2.262490769935e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246137302 LenY= 4245848396 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -6.33742720e-01 -1.99749017e+00 8.94359453e-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 17 17 8 7 7 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 -0.003200148 0.003027570 -0.014271825 0.011791521 -0.009752464 0.001891490 -0.008069522 -0.000435567 0.007977628 -0.000979565 0.002901519 -0.003660667 -0.004442880 -0.004720677 0.014477586 0.000866349 -0.003758704 -0.010871779 -0.002797990 0.004054334 -0.007587247 0.000225799 0.001363421 0.000860617 0.001733810 -0.001670648 0.005587036 -0.001078227 0.001335231 0.004547807 0.004217457 -0.008476331 -0.006966677 -0.006038719 0.015654139 0.002870033 0.007683516 0.008244325 0.003221569 0.002669646 -0.001864387 -0.003915757 0.000429447 -0.000557662 0.005163787 -0.005925878 0.004646885 -0.001032325 0.003383262 -0.013483392 0.000504900 0.000756264 -0.000254667 -0.002390872 -0.000969809 0.004158820 0.001166026 0.000085622 0.000406324 0.002037894 0.000083415 0.001317554 0.001615928 0.000855927 -0.001058956 -0.000295708 -0.001521291 0.001131787 -0.000503364 0.000236739 0.000730091 -0.000230232 0.000584949 0.000544073 -0.000708993 -0.001140477 -0.000377521 0.000848881 0.000022797 -0.001659594 -0.000833401 0.000357743 -0.000214367 -0.000513612 0.000617381 -0.000733678 0.000738090 0.000100390 -0.000389049 0.000202455 -0.000134895 -0.001576771 -0.000901849 -0.000552461 0.001626926 -0.001137390 0.000149829 -0.000158568 0.002109968 0.015654139 0.004577102 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1647.30438467697 -1647.30439577992 -0.000011102952 -1647.30439586883 -0.000000088904 -1647.30439590373 -0.000000034900 -1647.30439590672 -0.000000002997 -1647.30439590803 -0.000000001301 -1647.30439590799 0.000000000033 -1647.30439590803 -0.000000000040 -1647.30439590799 0.000000000040 -1647.30439591 9 1.641963858987e+03 -7.197166796895e+03 2.247991759531e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246137302 LenY= 4245848396 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) PT49618.900S Fri Nov 26 11:09:51 2021 -6.16746155e-01 -2.03377526e+00 8.77590088e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1647.3043959 7.205E-9 1.277E-5 -7.7071533,7.9359599,-0.2288065,-4.7363988,11.7626289,5.8780167 C01 [X(C14H14Cl2N2O1)] 0.6485443 1.564953 -1.5547007 -0.000004991 0.000004660 0.000015059 -0.000009732 0.000002075 -0.000005042 0.000017264 0.000040944 -0.000011283 0.000024757 -0.000025651 0.000018804 0.000003440 0.000002620 -0.000003529 -0.000003732 -0.000004598 0.000003827 -0.000028494 0.000019474 -0.000033413 0.000015272 -0.000015543 0.000009309 -0.000000836 -0.000000767 -0.000005069 0.000005527 -0.000012096 -0.000009250 -0.000012312 0.000000554 0.000034356 -0.000011895 -0.000012198 -0.000003081 -0.000016565 -0.000050153 0.000012095 -0.000011190 0.000004489 0.000000720 0.000001574 -0.000004547 -0.000004048 -0.000001110 0.000002026 0.000005152 0.000001551 0.000024449 -0.000027616 -0.000010171 0.000038378 -0.000000157 0.000010029 -0.000001047 -0.000005064 0.000002465 -0.000002846 -0.000001636 0.000010689 0.000000305 0.000012004 0.000005186 -0.000000530 0.000008757 -0.000000867 -0.000002099 -0.000005480 -0.000001292 0.000003622 -0.000005453 0.000005448 0.000002875 -0.000002740 -0.000000268 0.000001697 -0.000000731 -0.000000179 0.000010448 0.000000063 -0.000000799 -0.000002582 0.000001575 0.000004317 -0.000004944 -0.000006163 -0.000002670 0.000000269 -0.000001123 0.000000689 -0.000009263 0.000004595 0.000005253 -0.000003603 0.000004352 0.000003641 -0.000006419 0.000000211 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization imazalil CONF44 octanol EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imazalil CONF44 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 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 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 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 2 2 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 14.2400000 14.2400000 5.6000000 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 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/imazalil/octanol/CONF44/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 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7697 1.763 1.4227 1.4443 1.4575 1.3807 1.3627 1.32 1.3811 1.5373 1.522 1.0946 1.0907 1.0895 1.3968 1.398 1.392 1.3898 1.0826 1.3698 1.0778 1.0787 1.5001 1.0919 1.097 1.3892 1.0817 1.3901 1.0824 1.0795 1.3313 1.0881 1.0855 1.0871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 115.0669 126.1976 126.6926 106.8969 105.4107 106.9383 111.9404 110.0205 111.5857 106.5106 109.6742 113.1824 108.942 108.1307 108.4724 109.5849 108.4279 122.6975 120.0493 117.1692 120.4353 117.0618 122.5006 122.0004 118.5203 119.479 105.7686 121.7153 132.516 111.766 121.809 126.4249 111.7352 105.8398 109.5953 110.8643 110.6756 107.9534 118.1068 120.7701 121.1231 118.656 120.6247 120.7181 118.8758 119.5584 121.5658 110.1544 121.8025 128.0427 123.7517 116.2853 119.9606 121.6476 121.5206 116.8299 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 33 -162.4242 75.0769 -47.1369 84.2275 -154.9982 -38.8235 -94.5461 144.698 27.0495 79.447 -41.3089 -158.9575 175.5088 -4.402 0.54 -179.3708 -175.5451 4.5419 -0.6087 179.4784 0.4073 -179.6846 -0.0487 -179.8309 -67.7877 53.234 171.4374 54.9325 175.9543 -65.8424 174.5961 -64.3821 53.8212 -157.9714 25.4581 82.2171 -94.3535 -35.56 147.8695 2.379 -177.0622 179.0424 -0.3988 177.0749 -2.7303 0.3186 -179.4866 -179.1466 0.7835 0.3123 -179.7576 -0.1586 -179.7735 179.6448 0.0299 -0.3111 179.4539 179.586 -0.6491 121.1054 -59.4626 3.304 -177.264 -116.4596 62.9725 179.8431 -0.136 -0.0868 179.9341 -179.9164 0.0626 -0.3018 179.6771 178.9366 -0.5395 -0.4756 -179.9517 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00119 0.00256 0.00354 0.00480 0.00675 0.00784 0.01100 0.01171 0.01546 0.01692 0.01752 0.01842 0.01971 0.02064 0.02388 0.02498 0.02500 0.02707 0.02961 0.03109 0.03300 0.04057 0.04330 0.04985 0.05244 0.05281 0.05783 0.06195 0.06789 0.07203 0.07546 0.08519 0.10070 0.10157 0.10435 0.10656 0.11333 0.11379 0.11614 0.11778 0.12280 0.12290 0.12874 0.13959 0.14925 0.15408 0.16707 0.16818 0.18168 0.18886 0.19085 0.19765 0.20883 0.22001 0.22363 0.23012 0.23989 0.24404 0.24585 0.24944 0.25563 0.28336 0.29399 0.30511 0.31607 0.32763 0.33146 0.33736 0.34097 0.34458 0.34770 0.34855 0.35120 0.35275 0.35553 0.36223 0.36398 0.36611 0.36774 0.37039 0.37332 0.37768 0.40058 0.40280 0.42336 0.43666 0.44317 0.45852 0.46429 0.48782 0.50822 0.56474 0.62194 Angle between quadratic step and forces= 81.12 degrees. 1 2 3 0.00131559 0.00000208 0.00000000 0.00000135 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.34423 3.33163 2.68856 2.72925 2.75422 2.60922 2.57514 2.49449 2.60991 2.90508 2.87622 2.06848 2.06109 2.05880 2.63964 2.64186 2.63056 2.62632 2.04588 2.58858 2.03667 2.03844 2.83478 2.06346 2.07299 2.62526 2.04408 2.62690 2.04538 2.03993 2.51589 2.05620 2.05129 2.05425 2.00830 2.20256 2.21120 1.86570 1.83976 1.86642 1.95373 1.92022 1.94754 1.85896 1.91418 1.97541 1.90140 1.88724 1.89320 1.91262 1.89242 2.14148 2.09526 2.04499 2.10199 2.04311 2.13804 2.12931 2.06857 2.08530 1.84601 2.12433 2.31284 1.95068 2.12597 2.20653 1.95015 1.84725 1.91280 1.93495 1.93165 1.88414 2.06135 2.10784 2.11400 2.07094 2.10530 2.10693 2.07477 2.08669 2.12172 1.92256 2.12585 2.23477 2.15987 2.02956 2.09371 2.12315 2.12093 2.03907 -2.83484 1.31034 -0.82269 1.47005 -2.70523 -0.67760 -1.65014 2.52546 0.47210 1.38661 -0.72098 -2.77433 3.06321 -0.07683 0.00942 -3.13061 -3.06384 0.07927 -0.01062 3.13249 0.00711 -3.13609 -0.00085 -3.13864 -1.18312 0.92911 2.99215 0.95875 3.07098 -1.14917 3.04728 -1.12368 0.93936 -2.75712 0.44433 1.43496 -1.64678 -0.62064 2.58081 0.04152 -3.09032 3.12488 -0.00696 3.09054 -0.04765 0.00556 -3.13263 -3.12670 0.01367 0.00545 -3.13736 -0.00277 -3.13764 3.13539 0.00052 -0.00543 3.13206 3.13437 -0.01133 2.11369 -1.03782 0.05766 -3.09384 -2.03260 1.09908 3.13885 -0.00237 -0.00151 3.14044 -3.14013 0.00109 -0.00527 3.13596 3.12303 -0.00942 -0.00830 -3.14075 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00002 -0.00003 0.00004 -0.00002 -0.00000 -0.00003 0.00004 -0.00000 -0.00004 0.00004 -0.00000 -0.00005 0.00005 -0.00010 0.00018 0.00010 -0.00000 -0.00011 -0.00006 0.00000 0.00004 -0.00004 -0.00002 0.00006 -0.00004 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00010 -0.00025 0.00014 0.00002 -0.00007 0.00005 0.00040 0.00037 0.00042 0.00112 0.00118 0.00126 0.00042 0.00057 0.00041 0.00099 0.00115 0.00099 0.00041 0.00038 -0.00007 -0.00010 -0.00040 -0.00054 0.00009 -0.00005 -0.00008 0.00007 0.00003 0.00004 0.00016 -0.00001 0.00018 0.00025 0.00009 0.00027 0.00017 0.00000 0.00019 -0.00007 0.00002 -0.00008 0.00001 -0.00008 0.00001 0.00012 0.00013 0.00004 0.00004 -0.00008 -0.00005 0.00001 0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00002 -0.00007 -0.00005 0.00002 0.00002 0.00006 0.00005 0.00290 0.00278 0.00274 0.00262 0.00289 0.00277 -0.00004 0.00001 -0.00005 0.00001 0.00009 0.00003 0.00006 0.00001 -0.00022 -0.00025 -0.00010 -0.00012 -0.00006 -0.00004 -0.00001 -0.00022 0.00005 -0.00004 -0.00002 -0.00002 -0.00000 0.00001 0.00004 0.00002 -0.00004 -0.00003 -0.00001 -0.00003 -0.00003 0.00001 -0.00000 -0.00006 0.00001 0.00000 0.00008 0.00001 0.00001 0.00000 -0.00000 -0.00003 -0.00001 0.00000 -0.00004 -0.00000 -0.00002 -0.00000 0.00006 0.00009 -0.00006 0.00001 -0.00002 -0.00003 0.00010 -0.00001 -0.00001 0.00005 -0.00009 -0.00009 -0.00006 0.00002 -0.00004 0.00003 0.00016 -0.00013 0.00011 0.00002 -0.00003 0.00004 -0.00002 -0.00000 -0.00003 0.00004 -0.00000 -0.00004 0.00004 -0.00000 -0.00005 0.00005 -0.00010 0.00018 0.00010 -0.00000 -0.00011 -0.00006 0.00000 0.00004 -0.00004 -0.00002 0.00006 -0.00004 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00010 -0.00025 0.00014 0.00002 -0.00007 0.00005 0.00040 0.00037 0.00042 0.00112 0.00118 0.00126 0.00042 0.00057 0.00041 0.00099 0.00115 0.00099 0.00041 0.00038 -0.00007 -0.00010 -0.00040 -0.00054 0.00009 -0.00005 -0.00008 0.00007 0.00003 0.00004 0.00016 -0.00001 0.00018 0.00025 0.00009 0.00027 0.00017 0.00000 0.00019 -0.00007 0.00002 -0.00008 0.00001 -0.00008 0.00001 0.00012 0.00013 0.00004 0.00004 -0.00008 -0.00005 0.00001 0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00002 -0.00007 -0.00005 0.00002 0.00002 0.00006 0.00005 0.00290 0.00278 0.00274 0.00262 0.00289 0.00277 -0.00004 0.00001 -0.00005 0.00001 0.00009 0.00003 0.00006 0.00001 -0.00022 -0.00025 -0.00010 -0.00012 3.34417 3.33160 2.68854 2.72903 2.75428 2.60918 2.57512 2.49447 2.60990 2.90509 2.87626 2.06850 2.06105 2.05878 2.63963 2.64182 2.63053 2.62633 2.04588 2.58852 2.03668 2.03844 2.83486 2.06346 2.07300 2.62526 2.04407 2.62687 2.04538 2.03993 2.51585 2.05620 2.05127 2.05425 2.00835 2.20266 2.21114 1.86571 1.83974 1.86639 1.95383 1.92021 1.94753 1.85901 1.91409 1.97531 1.90134 1.88725 1.89316 1.91265 1.89258 2.14134 2.09536 2.04501 2.10197 2.04316 2.13802 2.12930 2.06854 2.08534 1.84601 2.12430 2.31288 1.95068 2.12592 2.20658 1.95005 1.84743 1.91290 1.93495 1.93154 1.88408 2.06136 2.10787 2.11396 2.07092 2.10536 2.10688 2.07475 2.08669 2.12174 1.92258 2.12584 2.23476 2.15997 2.02932 2.09385 2.12317 2.12087 2.03912 -2.83444 1.31071 -0.82227 1.47117 -2.70405 -0.67634 -1.64972 2.52603 0.47251 1.38761 -0.71983 -2.77334 3.06362 -0.07645 0.00936 -3.13071 -3.06424 0.07873 -0.01053 3.13244 0.00703 -3.13602 -0.00082 -3.13860 -1.18296 0.92910 2.99233 0.95901 3.07107 -1.14889 3.04745 -1.12368 0.93954 -2.75719 0.44435 1.43487 -1.64677 -0.62072 2.58082 0.04164 -3.09019 3.12491 -0.00692 3.09046 -0.04771 0.00557 -3.13259 -3.12674 0.01364 0.00540 -3.13741 -0.00281 -3.13766 3.13532 0.00047 -0.00541 3.13208 3.13443 -0.01127 2.11659 -1.03503 0.06041 -3.09122 -2.02972 1.10185 3.13881 -0.00236 -0.00156 3.14045 -3.14004 0.00113 -0.00520 3.13597 3.12281 -0.00966 -0.00840 -3.14087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.010087 0.001315 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.693000e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1659.9484070079 33 33 33 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 -0.0387342739 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.410513 0.000000 4.476526 6.743023 0.000000 4.561797 6.545450 2.940591 0.000000 6.604332 7.165340 4.259572 2.221145 0.000000 3.125661 6.081106 1.422723 2.500313 4.374724 0.000000 3.594185 6.756784 2.379464 1.457472 3.624983 1.537301 0.000000 2.754519 4.560481 2.441085 2.958614 4.553255 1.522028 2.530111 0.000000 1.769689 4.008936 3.726298 3.864265 5.569229 2.562166 3.323853 1.396836 0.000000 4.032951 4.017824 2.811547 3.269611 4.173655 2.530215 3.397254 1.398011 2.385152 0.000000 4.723977 5.909225 4.069877 1.380741 2.255556 3.430962 2.531323 3.314806 3.891139 3.420505 0.000000 5.815191 7.238040 3.138846 1.362705 1.320025 3.301806 2.520848 3.834056 4.954134 3.755763 2.203895 0.000000 4.936199 6.989242 1.444259 4.361086 5.550011 2.418915 3.702046 3.087169 4.210353 3.340482 5.406492 4.505858 0.000000 2.703898 2.720984 4.865648 4.803195 6.179312 3.850380 4.551143 2.445084 1.392032 2.784033 4.491866 5.816986 5.239658 0.000000 4.542055 2.731046 4.189106 4.325034 4.929883 3.823196 4.600518 2.438273 2.773067 1.389790 4.077847 4.813482 4.553577 2.425731 0.000000 3.997365 1.763024 5.025239 4.972544 5.878423 4.318254 5.054578 2.797463 2.385342 2.390986 4.553107 5.733333 5.357855 1.389229 1.390098 0.000000 6.025817 6.342267 4.713910 2.193358 1.381104 4.422722 3.611684 4.274600 4.999902 3.969602 1.369819 2.149148 6.023195 5.430246 4.476574 5.176108 0.000000 5.311299 8.208565 2.437374 5.236490 6.626738 3.164574 4.279219 4.146175 5.056971 4.703192 6.409356 5.443867 1.500100 6.211688 5.918743 6.560484 7.140719 0.000000 6.619276 9.359623 3.501163 6.294871 7.466694 4.428293 5.423618 5.421451 6.371349 5.836424 7.528539 6.299402 2.498401 7.488451 7.027982 7.756046 8.143271 1.331349 0.000000 2.713645 6.561161 2.070889 3.400399 5.400945 1.094595 2.125526 2.153253 2.733045 3.369024 4.313582 4.270721 2.596868 4.102930 4.553877 4.824239 5.412616 2.847981 4.150078 0.000000 4.337972 7.817941 2.552451 2.084669 3.974857 2.148350 1.090683 3.458538 4.293779 4.293712 3.329087 2.731187 3.817909 5.579347 5.574420 6.097912 4.236524 4.089563 5.078220 2.458897 0.000000 3.006324 6.698003 3.322229 2.073504 4.273216 2.161728 1.089471 2.816235 3.138814 3.881129 2.660971 3.345710 4.517967 4.332262 4.900827 5.065822 3.944642 4.980854 6.181791 2.404802 1.768555 0.000000 4.891186 4.871972 2.440440 3.166996 3.673209 2.702541 3.483547 2.138192 3.366002 1.082634 3.542811 3.253644 3.003509 3.866656 2.141141 3.373331 3.816148 4.463024 5.450852 3.660417 4.202079 4.216347 0.000000 4.133411 5.484843 4.578582 2.152349 3.316261 3.640947 2.821138 3.295014 3.465330 3.616405 1.077761 3.228439 5.833536 3.945640 4.075499 4.209662 2.243519 6.778814 7.985742 4.357322 3.734119 2.540389 4.032058 0.000000 6.257227 7.967053 2.867801 2.137786 2.144059 3.417147 2.814649 4.244379 5.481067 4.209440 3.232444 1.078694 4.132844 6.459169 5.397615 6.399138 3.202301 4.921965 5.608384 4.288157 2.664018 3.791739 3.541663 4.207647 0.000000 5.929309 7.324560 2.034479 4.798283 5.567280 3.273759 4.413320 3.795667 5.014274 3.668892 5.822343 4.646156 1.091935 5.906906 4.792951 5.790320 6.211373 2.146950 2.630830 3.634150 4.489085 5.334506 3.054493 6.382974 4.161301 0.000000 4.465130 6.171131 2.086129 4.702227 5.968422 2.546668 4.036354 2.693459 3.615646 2.925420 5.543927 5.034192 1.096980 4.493033 3.944856 4.607117 6.235707 2.148417 3.192618 2.642260 4.389811 4.688276 2.870684 5.815425 4.860482 1.770349 0.000000 2.825547 2.867074 5.827166 5.660565 7.101297 4.717140 5.331556 3.421924 2.156021 3.865701 5.257598 6.757838 6.159451 1.081678 3.408051 2.157176 6.245276 7.008566 8.292264 4.807133 6.340347 4.935044 4.948321 4.550505 7.429959 6.883133 5.372662 0.000000 5.624310 2.876639 4.811457 4.931049 5.080032 4.682615 5.409391 3.416830 3.855423 2.153051 4.619297 5.173621 5.108726 3.405848 1.082370 2.154307 4.714239 6.551334 7.551890 5.485524 6.336635 5.804461 2.473957 4.747085 5.737412 5.129991 4.553052 4.302436 0.000000 6.728270 6.364752 5.718226 3.249160 2.155018 5.399945 4.633694 5.062391 5.644382 4.619544 2.205490 3.176404 6.976700 5.848607 4.843551 5.459765 1.079485 8.153095 9.158920 6.385150 5.292052 4.857110 4.525090 2.763976 4.192956 7.118610 7.114606 6.587583 4.928876 0.000000 4.669206 8.244094 2.784921 5.246026 6.922081 3.028391 4.062154 4.083644 4.764558 4.931987 6.387032 5.687941 2.209048 6.000310 6.132848 6.573255 7.288484 1.088092 2.098414 2.360570 3.855606 4.561856 4.896942 6.614834 5.270260 3.098765 2.590088 6.683735 6.901212 8.312685 0.000000 7.107254 10.244354 4.399044 7.066887 8.342830 5.177751 6.077630 6.249594 7.090360 6.795510 8.332262 7.126424 3.491559 8.250722 7.991585 8.633407 9.011731 2.113610 1.085498 4.728069 5.619923 6.745147 6.471037 8.745219 6.406428 3.714417 4.112675 8.983426 8.566207 10.050038 2.444384 0.000000 7.370713 9.558049 3.801471 6.607446 7.479391 4.949737 5.941168 5.833056 6.900368 6.001375 7.821637 6.410026 2.751876 7.929340 7.143988 8.015085 8.272190 2.113639 1.087064 4.875118 5.627271 6.804849 5.457530 8.378881 5.654118 2.426080 3.477136 8.800465 7.521849 9.250340 3.076214 1.850726 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3362324 0.2288362 0.1826129 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= 518 RedAO= T EigKep= 1.27D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 7.44D-07 NBFU= 516 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= 532 531 531 532 532 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30439590812 -1647.30439591 1 1.641963860142e+03 -7.197166800431e+03 2.247991761912e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246137302 LenY= 4245848396 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10185 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.38D-14 1.00D-09 XBig12= 2.46D+02 6.05D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.38D-14 1.00D-09 XBig12= 3.68D+01 8.91D-01. 99 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 3.16D-01 5.73D-02. 99 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 1.27D-03 3.28D-03. 99 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 3.43D-06 2.01D-04. 94 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 8.07D-09 1.05D-05. 42 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 1.30D-11 3.41D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 1.64D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 634 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.791 8.794 230.159 -0.011 -34.539 264.552 356.225 6.843 251.615 2.175 -48.117 310.316 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT58629.900S Fri Nov 26 11:50:43 2021 -6.16746077e-01 -2.03377575e+00 8.77590703e-01 3.24790857e+02 8.79414643e+00 2.30159457e+02 -1.12567300e-02 -3.45388553e+01 2.64552344e+02 -7.8084 -0.0020 -0.0012 0.0018 7.5675 11.0375 22.3710 27.3090 38.8675 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1049 26.2867 38.4673 50.9291 52.8204 63.9442 94.2768 101.8707 161.0067 166.1922 172.8557 184.7539 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AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 26-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/octanol/CONF44/opt-b #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 imazalil CONF44 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 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 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 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 2 2 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 14.2400000 14.2400000 5.6000000 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 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 537 A 518 A 518 830 537 77 77 1659.9484070079 33 33 33 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 -0.0387342739 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.410513 0.000000 4.476526 6.743023 0.000000 4.561797 6.545450 2.940591 0.000000 6.604332 7.165340 4.259572 2.221145 0.000000 3.125661 6.081106 1.422723 2.500313 4.374724 0.000000 3.594185 6.756784 2.379464 1.457472 3.624983 1.537301 0.000000 2.754519 4.560481 2.441085 2.958614 4.553255 1.522028 2.530111 0.000000 1.769689 4.008936 3.726298 3.864265 5.569229 2.562166 3.323853 1.396836 0.000000 4.032951 4.017824 2.811547 3.269611 4.173655 2.530215 3.397254 1.398011 2.385152 0.000000 4.723977 5.909225 4.069877 1.380741 2.255556 3.430962 2.531323 3.314806 3.891139 3.420505 0.000000 5.815191 7.238040 3.138846 1.362705 1.320025 3.301806 2.520848 3.834056 4.954134 3.755763 2.203895 0.000000 4.936199 6.989242 1.444259 4.361086 5.550011 2.418915 3.702046 3.087169 4.210353 3.340482 5.406492 4.505858 0.000000 2.703898 2.720984 4.865648 4.803195 6.179312 3.850380 4.551143 2.445084 1.392032 2.784033 4.491866 5.816986 5.239658 0.000000 4.542055 2.731046 4.189106 4.325034 4.929883 3.823196 4.600518 2.438273 2.773067 1.389790 4.077847 4.813482 4.553577 2.425731 0.000000 3.997365 1.763024 5.025239 4.972544 5.878423 4.318254 5.054578 2.797463 2.385342 2.390986 4.553107 5.733333 5.357855 1.389229 1.390098 0.000000 6.025817 6.342267 4.713910 2.193358 1.381104 4.422722 3.611684 4.274600 4.999902 3.969602 1.369819 2.149148 6.023195 5.430246 4.476574 5.176108 0.000000 5.311299 8.208565 2.437374 5.236490 6.626738 3.164574 4.279219 4.146175 5.056971 4.703192 6.409356 5.443867 1.500100 6.211688 5.918743 6.560484 7.140719 0.000000 6.619276 9.359623 3.501163 6.294871 7.466694 4.428293 5.423618 5.421451 6.371349 5.836424 7.528539 6.299402 2.498401 7.488451 7.027982 7.756046 8.143271 1.331349 0.000000 2.713645 6.561161 2.070889 3.400399 5.400945 1.094595 2.125526 2.153253 2.733045 3.369024 4.313582 4.270721 2.596868 4.102930 4.553877 4.824239 5.412616 2.847981 4.150078 0.000000 4.337972 7.817941 2.552451 2.084669 3.974857 2.148350 1.090683 3.458538 4.293779 4.293712 3.329087 2.731187 3.817909 5.579347 5.574420 6.097912 4.236524 4.089563 5.078220 2.458897 0.000000 3.006324 6.698003 3.322229 2.073504 4.273216 2.161728 1.089471 2.816235 3.138814 3.881129 2.660971 3.345710 4.517967 4.332262 4.900827 5.065822 3.944642 4.980854 6.181791 2.404802 1.768555 0.000000 4.891186 4.871972 2.440440 3.166996 3.673209 2.702541 3.483547 2.138192 3.366002 1.082634 3.542811 3.253644 3.003509 3.866656 2.141141 3.373331 3.816148 4.463024 5.450852 3.660417 4.202079 4.216347 0.000000 4.133411 5.484843 4.578582 2.152349 3.316261 3.640947 2.821138 3.295014 3.465330 3.616405 1.077761 3.228439 5.833536 3.945640 4.075499 4.209662 2.243519 6.778814 7.985742 4.357322 3.734119 2.540389 4.032058 0.000000 6.257227 7.967053 2.867801 2.137786 2.144059 3.417147 2.814649 4.244379 5.481067 4.209440 3.232444 1.078694 4.132844 6.459169 5.397615 6.399138 3.202301 4.921965 5.608384 4.288157 2.664018 3.791739 3.541663 4.207647 0.000000 5.929309 7.324560 2.034479 4.798283 5.567280 3.273759 4.413320 3.795667 5.014274 3.668892 5.822343 4.646156 1.091935 5.906906 4.792951 5.790320 6.211373 2.146950 2.630830 3.634150 4.489085 5.334506 3.054493 6.382974 4.161301 0.000000 4.465130 6.171131 2.086129 4.702227 5.968422 2.546668 4.036354 2.693459 3.615646 2.925420 5.543927 5.034192 1.096980 4.493033 3.944856 4.607117 6.235707 2.148417 3.192618 2.642260 4.389811 4.688276 2.870684 5.815425 4.860482 1.770349 0.000000 2.825547 2.867074 5.827166 5.660565 7.101297 4.717140 5.331556 3.421924 2.156021 3.865701 5.257598 6.757838 6.159451 1.081678 3.408051 2.157176 6.245276 7.008566 8.292264 4.807133 6.340347 4.935044 4.948321 4.550505 7.429959 6.883133 5.372662 0.000000 5.624310 2.876639 4.811457 4.931049 5.080032 4.682615 5.409391 3.416830 3.855423 2.153051 4.619297 5.173621 5.108726 3.405848 1.082370 2.154307 4.714239 6.551334 7.551890 5.485524 6.336635 5.804461 2.473957 4.747085 5.737412 5.129991 4.553052 4.302436 0.000000 6.728270 6.364752 5.718226 3.249160 2.155018 5.399945 4.633694 5.062391 5.644382 4.619544 2.205490 3.176404 6.976700 5.848607 4.843551 5.459765 1.079485 8.153095 9.158920 6.385150 5.292052 4.857110 4.525090 2.763976 4.192956 7.118610 7.114606 6.587583 4.928876 0.000000 4.669206 8.244094 2.784921 5.246026 6.922081 3.028391 4.062154 4.083644 4.764558 4.931987 6.387032 5.687941 2.209048 6.000310 6.132848 6.573255 7.288484 1.088092 2.098414 2.360570 3.855606 4.561856 4.896942 6.614834 5.270260 3.098765 2.590088 6.683735 6.901212 8.312685 0.000000 7.107254 10.244354 4.399044 7.066887 8.342830 5.177751 6.077630 6.249594 7.090360 6.795510 8.332262 7.126424 3.491559 8.250722 7.991585 8.633407 9.011731 2.113610 1.085498 4.728069 5.619923 6.745147 6.471037 8.745219 6.406428 3.714417 4.112675 8.983426 8.566207 10.050038 2.444384 0.000000 7.370713 9.558049 3.801471 6.607446 7.479391 4.949737 5.941168 5.833056 6.900368 6.001375 7.821637 6.410026 2.751876 7.929340 7.143988 8.015085 8.272190 2.113639 1.087064 4.875118 5.627271 6.804849 5.457530 8.378881 5.654118 2.426080 3.477136 8.800465 7.521849 9.250340 3.076214 1.850726 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3362324 0.2288362 0.1826129 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= 518 RedAO= T EigKep= 1.27D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 7.44D-07 NBFU= 516 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= 532 531 531 532 532 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30439590814 -1647.30439591 1 1.641963858761e+03 -7.197166799994e+03 2.247991762856e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246137302 LenY= 4245848396 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. PT687S Fri Nov 26 11:51:15 2021 GINC-DEPAZ13 PAULAPLA 26-Nov-2021 0 Wavefunction imazalil CONF44 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3043959 RMSD=5.042e-09 Dipole=0.648544,1.564953,-1.5547001 Quadrupole=-7.7071535,7.9359586,-0.228805,-4.7363983,11.7626287,5.8780149 PG=C01 [X(C14H14Cl2N2O1)] 0 0.5775394043 0.1153916324 -3.0170855166 0 3.7927292465 -2.6634401765 0.331690322 0 -1.098783309 1.9632224705 0.6997341901 0 -2.4297581758 -0.6327847158 0.3305084626 0 -2.9993511447 -1.4990636553 2.2948429832 0 -0.8713681337 1.1591599884 -0.4517454108 0 -2.1607103672 0.3602064283 -0.7018710527 0 0.3305989875 0.2420106133 -0.2765815992 0 1.0303679908 -0.2995662544 -1.3574001985 0 0.7327518728 -0.1480668964 1.0042568438 0 -2.0751285476 -1.9666271601 0.2911634099 0 -2.9730226103 -0.4034641919 1.5590205622 0 -0.1781742144 3.0629937836 0.8696358345 0 2.0917661255 -1.1851162933 -1.1931163533 0 1.7864851042 -1.0309562659 1.2083854353 0 2.4539193921 -1.5399190824 0.1002971462 0 -2.4371569545 -2.4840771522 1.5067227987 0 -0.5990758121 4.2668662637 0.0798051999 0 -0.855644148 5.4550843775 0.6227612445 0 -0.7244155029 1.7955527936 -1.3301226857 0 -2.9969027271 1.0589841206 -0.747504404 0 -2.0906472701 -0.1559844709 -1.6587336189 0 0.1999115175 0.2519330114 1.8575895547 0 -1.6100472194 -2.4038586105 -0.5772237133 0 -3.3271849917 0.5727442984 1.8508555678 0 -0.1705513749 3.2827781802 1.9391957572 0 0.8317243609 2.7451062348 0.5825501375 0 2.6168048191 -1.5847115143 -2.0502542711 0 2.0768417374 -1.3207742407 2.2099958067 0 -2.3299547789 -3.4998945129 1.8558812323 0 -0.6817983514 4.1320723355 -0.9967319014 0 -1.1417687483 6.3086268958 0.016210163 0 -0.7801587488 5.6182735698 1.694852166 Gaussian 16 26-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/octanol/CONF44/opt-b #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 imazalil CONF44 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 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 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 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 2 2 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 14.2400000 14.2400000 5.6000000 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 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 537 A 518 A 518 830 537 77 77 1659.9484070079 33 33 33 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 -0.0387342739 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.410513 0.000000 4.476526 6.743023 0.000000 4.561797 6.545450 2.940591 0.000000 6.604332 7.165340 4.259572 2.221145 0.000000 3.125661 6.081106 1.422723 2.500313 4.374724 0.000000 3.594185 6.756784 2.379464 1.457472 3.624983 1.537301 0.000000 2.754519 4.560481 2.441085 2.958614 4.553255 1.522028 2.530111 0.000000 1.769689 4.008936 3.726298 3.864265 5.569229 2.562166 3.323853 1.396836 0.000000 4.032951 4.017824 2.811547 3.269611 4.173655 2.530215 3.397254 1.398011 2.385152 0.000000 4.723977 5.909225 4.069877 1.380741 2.255556 3.430962 2.531323 3.314806 3.891139 3.420505 0.000000 5.815191 7.238040 3.138846 1.362705 1.320025 3.301806 2.520848 3.834056 4.954134 3.755763 2.203895 0.000000 4.936199 6.989242 1.444259 4.361086 5.550011 2.418915 3.702046 3.087169 4.210353 3.340482 5.406492 4.505858 0.000000 2.703898 2.720984 4.865648 4.803195 6.179312 3.850380 4.551143 2.445084 1.392032 2.784033 4.491866 5.816986 5.239658 0.000000 4.542055 2.731046 4.189106 4.325034 4.929883 3.823196 4.600518 2.438273 2.773067 1.389790 4.077847 4.813482 4.553577 2.425731 0.000000 3.997365 1.763024 5.025239 4.972544 5.878423 4.318254 5.054578 2.797463 2.385342 2.390986 4.553107 5.733333 5.357855 1.389229 1.390098 0.000000 6.025817 6.342267 4.713910 2.193358 1.381104 4.422722 3.611684 4.274600 4.999902 3.969602 1.369819 2.149148 6.023195 5.430246 4.476574 5.176108 0.000000 5.311299 8.208565 2.437374 5.236490 6.626738 3.164574 4.279219 4.146175 5.056971 4.703192 6.409356 5.443867 1.500100 6.211688 5.918743 6.560484 7.140719 0.000000 6.619276 9.359623 3.501163 6.294871 7.466694 4.428293 5.423618 5.421451 6.371349 5.836424 7.528539 6.299402 2.498401 7.488451 7.027982 7.756046 8.143271 1.331349 0.000000 2.713645 6.561161 2.070889 3.400399 5.400945 1.094595 2.125526 2.153253 2.733045 3.369024 4.313582 4.270721 2.596868 4.102930 4.553877 4.824239 5.412616 2.847981 4.150078 0.000000 4.337972 7.817941 2.552451 2.084669 3.974857 2.148350 1.090683 3.458538 4.293779 4.293712 3.329087 2.731187 3.817909 5.579347 5.574420 6.097912 4.236524 4.089563 5.078220 2.458897 0.000000 3.006324 6.698003 3.322229 2.073504 4.273216 2.161728 1.089471 2.816235 3.138814 3.881129 2.660971 3.345710 4.517967 4.332262 4.900827 5.065822 3.944642 4.980854 6.181791 2.404802 1.768555 0.000000 4.891186 4.871972 2.440440 3.166996 3.673209 2.702541 3.483547 2.138192 3.366002 1.082634 3.542811 3.253644 3.003509 3.866656 2.141141 3.373331 3.816148 4.463024 5.450852 3.660417 4.202079 4.216347 0.000000 4.133411 5.484843 4.578582 2.152349 3.316261 3.640947 2.821138 3.295014 3.465330 3.616405 1.077761 3.228439 5.833536 3.945640 4.075499 4.209662 2.243519 6.778814 7.985742 4.357322 3.734119 2.540389 4.032058 0.000000 6.257227 7.967053 2.867801 2.137786 2.144059 3.417147 2.814649 4.244379 5.481067 4.209440 3.232444 1.078694 4.132844 6.459169 5.397615 6.399138 3.202301 4.921965 5.608384 4.288157 2.664018 3.791739 3.541663 4.207647 0.000000 5.929309 7.324560 2.034479 4.798283 5.567280 3.273759 4.413320 3.795667 5.014274 3.668892 5.822343 4.646156 1.091935 5.906906 4.792951 5.790320 6.211373 2.146950 2.630830 3.634150 4.489085 5.334506 3.054493 6.382974 4.161301 0.000000 4.465130 6.171131 2.086129 4.702227 5.968422 2.546668 4.036354 2.693459 3.615646 2.925420 5.543927 5.034192 1.096980 4.493033 3.944856 4.607117 6.235707 2.148417 3.192618 2.642260 4.389811 4.688276 2.870684 5.815425 4.860482 1.770349 0.000000 2.825547 2.867074 5.827166 5.660565 7.101297 4.717140 5.331556 3.421924 2.156021 3.865701 5.257598 6.757838 6.159451 1.081678 3.408051 2.157176 6.245276 7.008566 8.292264 4.807133 6.340347 4.935044 4.948321 4.550505 7.429959 6.883133 5.372662 0.000000 5.624310 2.876639 4.811457 4.931049 5.080032 4.682615 5.409391 3.416830 3.855423 2.153051 4.619297 5.173621 5.108726 3.405848 1.082370 2.154307 4.714239 6.551334 7.551890 5.485524 6.336635 5.804461 2.473957 4.747085 5.737412 5.129991 4.553052 4.302436 0.000000 6.728270 6.364752 5.718226 3.249160 2.155018 5.399945 4.633694 5.062391 5.644382 4.619544 2.205490 3.176404 6.976700 5.848607 4.843551 5.459765 1.079485 8.153095 9.158920 6.385150 5.292052 4.857110 4.525090 2.763976 4.192956 7.118610 7.114606 6.587583 4.928876 0.000000 4.669206 8.244094 2.784921 5.246026 6.922081 3.028391 4.062154 4.083644 4.764558 4.931987 6.387032 5.687941 2.209048 6.000310 6.132848 6.573255 7.288484 1.088092 2.098414 2.360570 3.855606 4.561856 4.896942 6.614834 5.270260 3.098765 2.590088 6.683735 6.901212 8.312685 0.000000 7.107254 10.244354 4.399044 7.066887 8.342830 5.177751 6.077630 6.249594 7.090360 6.795510 8.332262 7.126424 3.491559 8.250722 7.991585 8.633407 9.011731 2.113610 1.085498 4.728069 5.619923 6.745147 6.471037 8.745219 6.406428 3.714417 4.112675 8.983426 8.566207 10.050038 2.444384 0.000000 7.370713 9.558049 3.801471 6.607446 7.479391 4.949737 5.941168 5.833056 6.900368 6.001375 7.821637 6.410026 2.751876 7.929340 7.143988 8.015085 8.272190 2.113639 1.087064 4.875118 5.627271 6.804849 5.457530 8.378881 5.654118 2.426080 3.477136 8.800465 7.521849 9.250340 3.076214 1.850726 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3362324 0.2288362 0.1826129 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= 518 RedAO= T EigKep= 1.27D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 7.44D-07 NBFU= 516 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= 532 531 531 532 532 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30439590814 -1647.30439590807 0.000000000069 -1647.30439591 2 1.641963859502e+03 -7.197166799903e+03 2.247991762025e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246137302 LenY= 4245848396 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 4.7214 262.60 0.0025 0.000 77 78 0.70232 -1647.13088628 2 Singlet-A 4.7355 261.82 0.0049 0.000 77 79 0.69145 3 Singlet-A 5.0322 246.38 0.0061 0.000 74 79 -0.19222 75 78 -0.23715 75 79 -0.25300 76 78 0.45161 76 79 -0.33636 77 79 -0.12655 4 Singlet-A 5.4756 226.43 0.1419 0.000 75 78 0.26899 76 78 0.39566 76 79 0.46448 77 80 -0.13949 5 Singlet-A 5.4936 225.69 0.0032 0.000 76 79 0.10234 76 80 -0.20361 77 80 0.65327 6 Singlet-A 5.6430 219.71 0.0045 0.000 77 81 0.64618 77 82 -0.25034 7 Singlet-A 5.7007 217.49 0.0046 0.000 75 80 -0.12388 76 80 0.62857 77 80 0.21243 8 Singlet-A 5.7162 216.90 0.0449 0.000 71 78 -0.19025 72 78 0.10988 73 78 0.26466 74 78 0.39791 75 78 -0.37566 76 79 0.23053 9 Singlet-A 5.7390 216.04 0.0145 0.000 71 79 0.20171 72 79 -0.11832 73 79 -0.25295 74 79 -0.39510 75 78 -0.14009 75 79 0.43440 10 Singlet-A 5.7701 214.87 0.0296 0.000 77 81 0.26254 77 82 0.60376 77 84 -0.11747 77 86 0.13291 PT24649.400S Fri Nov 26 12:08:29 2021 GINC-DEPAZ13 PAULAPLA 26-Nov-2021 0 Electronic spectrum imazalil CONF44 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3043959 RMSD=2.794e-09 PG=C01 [X(C14H14Cl2N2O1)] 0 0.5775394043 0.1153916324 -3.0170855166 0 3.7927292465 -2.6634401765 0.331690322 0 -1.098783309 1.9632224705 0.6997341901 0 -2.4297581758 -0.6327847158 0.3305084626 0 -2.9993511447 -1.4990636553 2.2948429832 0 -0.8713681337 1.1591599884 -0.4517454108 0 -2.1607103672 0.3602064283 -0.7018710527 0 0.3305989875 0.2420106133 -0.2765815992 0 1.0303679908 -0.2995662544 -1.3574001985 0 0.7327518728 -0.1480668964 1.0042568438 0 -2.0751285476 -1.9666271601 0.2911634099 0 -2.9730226103 -0.4034641919 1.5590205622 0 -0.1781742144 3.0629937836 0.8696358345 0 2.0917661255 -1.1851162933 -1.1931163533 0 1.7864851042 -1.0309562659 1.2083854353 0 2.4539193921 -1.5399190824 0.1002971462 0 -2.4371569545 -2.4840771522 1.5067227987 0 -0.5990758121 4.2668662637 0.0798051999 0 -0.855644148 5.4550843775 0.6227612445 0 -0.7244155029 1.7955527936 -1.3301226857 0 -2.9969027271 1.0589841206 -0.747504404 0 -2.0906472701 -0.1559844709 -1.6587336189 0 0.1999115175 0.2519330114 1.8575895547 0 -1.6100472194 -2.4038586105 -0.5772237133 0 -3.3271849917 0.5727442984 1.8508555678 0 -0.1705513749 3.2827781802 1.9391957572 0 0.8317243609 2.7451062348 0.5825501375 0 2.6168048191 -1.5847115143 -2.0502542711 0 2.0768417374 -1.3207742407 2.2099958067 0 -2.3299547789 -3.4998945129 1.8558812323 0 -0.6817983514 4.1320723355 -0.9967319014 0 -1.1417687483 6.3086268958 0.016210163 0 -0.7801587488 5.6182735698 1.694852166 Gaussian 16 26-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/octanol/CONF44/opt-b #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 imazalil CONF44 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 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 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 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 2 2 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 14.2400000 14.2400000 5.6000000 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 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 997 A 883 A 883 1290 997 77 77 1659.9484070079 33 33 33 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 -0.0387342739 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.410513 0.000000 4.476526 6.743023 0.000000 4.561797 6.545450 2.940591 0.000000 6.604332 7.165340 4.259572 2.221145 0.000000 3.125661 6.081106 1.422723 2.500313 4.374724 0.000000 3.594185 6.756784 2.379464 1.457472 3.624983 1.537301 0.000000 2.754519 4.560481 2.441085 2.958614 4.553255 1.522028 2.530111 0.000000 1.769689 4.008936 3.726298 3.864265 5.569229 2.562166 3.323853 1.396836 0.000000 4.032951 4.017824 2.811547 3.269611 4.173655 2.530215 3.397254 1.398011 2.385152 0.000000 4.723977 5.909225 4.069877 1.380741 2.255556 3.430962 2.531323 3.314806 3.891139 3.420505 0.000000 5.815191 7.238040 3.138846 1.362705 1.320025 3.301806 2.520848 3.834056 4.954134 3.755763 2.203895 0.000000 4.936199 6.989242 1.444259 4.361086 5.550011 2.418915 3.702046 3.087169 4.210353 3.340482 5.406492 4.505858 0.000000 2.703898 2.720984 4.865648 4.803195 6.179312 3.850380 4.551143 2.445084 1.392032 2.784033 4.491866 5.816986 5.239658 0.000000 4.542055 2.731046 4.189106 4.325034 4.929883 3.823196 4.600518 2.438273 2.773067 1.389790 4.077847 4.813482 4.553577 2.425731 0.000000 3.997365 1.763024 5.025239 4.972544 5.878423 4.318254 5.054578 2.797463 2.385342 2.390986 4.553107 5.733333 5.357855 1.389229 1.390098 0.000000 6.025817 6.342267 4.713910 2.193358 1.381104 4.422722 3.611684 4.274600 4.999902 3.969602 1.369819 2.149148 6.023195 5.430246 4.476574 5.176108 0.000000 5.311299 8.208565 2.437374 5.236490 6.626738 3.164574 4.279219 4.146175 5.056971 4.703192 6.409356 5.443867 1.500100 6.211688 5.918743 6.560484 7.140719 0.000000 6.619276 9.359623 3.501163 6.294871 7.466694 4.428293 5.423618 5.421451 6.371349 5.836424 7.528539 6.299402 2.498401 7.488451 7.027982 7.756046 8.143271 1.331349 0.000000 2.713645 6.561161 2.070889 3.400399 5.400945 1.094595 2.125526 2.153253 2.733045 3.369024 4.313582 4.270721 2.596868 4.102930 4.553877 4.824239 5.412616 2.847981 4.150078 0.000000 4.337972 7.817941 2.552451 2.084669 3.974857 2.148350 1.090683 3.458538 4.293779 4.293712 3.329087 2.731187 3.817909 5.579347 5.574420 6.097912 4.236524 4.089563 5.078220 2.458897 0.000000 3.006324 6.698003 3.322229 2.073504 4.273216 2.161728 1.089471 2.816235 3.138814 3.881129 2.660971 3.345710 4.517967 4.332262 4.900827 5.065822 3.944642 4.980854 6.181791 2.404802 1.768555 0.000000 4.891186 4.871972 2.440440 3.166996 3.673209 2.702541 3.483547 2.138192 3.366002 1.082634 3.542811 3.253644 3.003509 3.866656 2.141141 3.373331 3.816148 4.463024 5.450852 3.660417 4.202079 4.216347 0.000000 4.133411 5.484843 4.578582 2.152349 3.316261 3.640947 2.821138 3.295014 3.465330 3.616405 1.077761 3.228439 5.833536 3.945640 4.075499 4.209662 2.243519 6.778814 7.985742 4.357322 3.734119 2.540389 4.032058 0.000000 6.257227 7.967053 2.867801 2.137786 2.144059 3.417147 2.814649 4.244379 5.481067 4.209440 3.232444 1.078694 4.132844 6.459169 5.397615 6.399138 3.202301 4.921965 5.608384 4.288157 2.664018 3.791739 3.541663 4.207647 0.000000 5.929309 7.324560 2.034479 4.798283 5.567280 3.273759 4.413320 3.795667 5.014274 3.668892 5.822343 4.646156 1.091935 5.906906 4.792951 5.790320 6.211373 2.146950 2.630830 3.634150 4.489085 5.334506 3.054493 6.382974 4.161301 0.000000 4.465130 6.171131 2.086129 4.702227 5.968422 2.546668 4.036354 2.693459 3.615646 2.925420 5.543927 5.034192 1.096980 4.493033 3.944856 4.607117 6.235707 2.148417 3.192618 2.642260 4.389811 4.688276 2.870684 5.815425 4.860482 1.770349 0.000000 2.825547 2.867074 5.827166 5.660565 7.101297 4.717140 5.331556 3.421924 2.156021 3.865701 5.257598 6.757838 6.159451 1.081678 3.408051 2.157176 6.245276 7.008566 8.292264 4.807133 6.340347 4.935044 4.948321 4.550505 7.429959 6.883133 5.372662 0.000000 5.624310 2.876639 4.811457 4.931049 5.080032 4.682615 5.409391 3.416830 3.855423 2.153051 4.619297 5.173621 5.108726 3.405848 1.082370 2.154307 4.714239 6.551334 7.551890 5.485524 6.336635 5.804461 2.473957 4.747085 5.737412 5.129991 4.553052 4.302436 0.000000 6.728270 6.364752 5.718226 3.249160 2.155018 5.399945 4.633694 5.062391 5.644382 4.619544 2.205490 3.176404 6.976700 5.848607 4.843551 5.459765 1.079485 8.153095 9.158920 6.385150 5.292052 4.857110 4.525090 2.763976 4.192956 7.118610 7.114606 6.587583 4.928876 0.000000 4.669206 8.244094 2.784921 5.246026 6.922081 3.028391 4.062154 4.083644 4.764558 4.931987 6.387032 5.687941 2.209048 6.000310 6.132848 6.573255 7.288484 1.088092 2.098414 2.360570 3.855606 4.561856 4.896942 6.614834 5.270260 3.098765 2.590088 6.683735 6.901212 8.312685 0.000000 7.107254 10.244354 4.399044 7.066887 8.342830 5.177751 6.077630 6.249594 7.090360 6.795510 8.332262 7.126424 3.491559 8.250722 7.991585 8.633407 9.011731 2.113610 1.085498 4.728069 5.619923 6.745147 6.471037 8.745219 6.406428 3.714417 4.112675 8.983426 8.566207 10.050038 2.444384 0.000000 7.370713 9.558049 3.801471 6.607446 7.479391 4.949737 5.941168 5.833056 6.900368 6.001375 7.821637 6.410026 2.751876 7.929340 7.143988 8.015085 8.272190 2.113639 1.087064 4.875118 5.627271 6.804849 5.457530 8.378881 5.654118 2.426080 3.477136 8.800465 7.521849 9.250340 3.076214 1.850726 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3362324 0.2288362 0.1826129 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= 883 RedAO= T EigKep= 1.03D-06 NBF= 883 NBsUse= 880 1.00D-06 EigRej= 7.47D-07 NBFU= 880 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= 983 983 983 983 983 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30852078033 -1647.36431634985 -0.055795569515 -1647.36424393820 0.000072411648 -1647.36466441951 -0.000420481315 -1647.36469651412 -0.000032094607 -1647.36469961011 -0.000003095994 -1647.36469999471 -0.000000384594 -1647.36470001262 -0.000000017907 -1647.36470001622 -0.000000003608 -1647.36470001659 -0.000000000367 -1647.36470001671 -0.000000000116 -1647.36470001679 -0.000000000082 -1647.36470002 12 1.641704009232e+03 -7.197271046529e+03 2.248295554811e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244711786 LenY= 4243716780 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. PT25409.900S Fri Nov 26 12:26:12 2021 GINC-DEPAZ13 PAULAPLA 26-Nov-2021 0 Single Point imazalil CONF44octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3647 RMSD=4.586e-09 Dipole=0.6125244,1.5496973,-1.5156586 Quadrupole=-7.4068908,7.6102156,-0.2033248,-4.6052356,11.4876048,5.8544115 PG=C01 [X(C14H14Cl2N2O1)] 0 0.5775394043 0.1153916324 -3.0170855166 0 3.7927292465 -2.6634401765 0.331690322 0 -1.098783309 1.9632224705 0.6997341901 0 -2.4297581758 -0.6327847158 0.3305084626 0 -2.9993511447 -1.4990636553 2.2948429832 0 -0.8713681337 1.1591599884 -0.4517454108 0 -2.1607103672 0.3602064283 -0.7018710527 0 0.3305989875 0.2420106133 -0.2765815992 0 1.0303679908 -0.2995662544 -1.3574001985 0 0.7327518728 -0.1480668964 1.0042568438 0 -2.0751285476 -1.9666271601 0.2911634099 0 -2.9730226103 -0.4034641919 1.5590205622 0 -0.1781742144 3.0629937836 0.8696358345 0 2.0917661255 -1.1851162933 -1.1931163533 0 1.7864851042 -1.0309562659 1.2083854353 0 2.4539193921 -1.5399190824 0.1002971462 0 -2.4371569545 -2.4840771522 1.5067227987 0 -0.5990758121 4.2668662637 0.0798051999 0 -0.855644148 5.4550843775 0.6227612445 0 -0.7244155029 1.7955527936 -1.3301226857 0 -2.9969027271 1.0589841206 -0.747504404 0 -2.0906472701 -0.1559844709 -1.6587336189 0 0.1999115175 0.2519330114 1.8575895547 0 -1.6100472194 -2.4038586105 -0.5772237133 0 -3.3271849917 0.5727442984 1.8508555678 0 -0.1705513749 3.2827781802 1.9391957572 0 0.8317243609 2.7451062348 0.5825501375 0 2.6168048191 -1.5847115143 -2.0502542711 0 2.0768417374 -1.3207742407 2.2099958067 0 -2.3299547789 -3.4998945129 1.8558812323 0 -0.6817983514 4.1320723355 -0.9967319014 0 -1.1417687483 6.3086268958 0.016210163 0 -0.7801587488 5.6182735698 1.694852166