Gaussian 16 GINC-DEPAZ09 PAULAPLA Optimization imazalil CONF23 octanol EM64L-G16RevC.01 25-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-2904817/Gau-4994.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2904817/" chk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/octanol/CONF23/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 CONF23 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 1.7357 1.7284 1.4003 1.4166 1.4416 1.3678 1.3522 1.3056 1.3661 1.5303 1.5134 1.0983 1.0903 1.0894 1.3906 1.3922 1.3864 1.3835 1.0822 1.3642 1.0766 1.0799 1.4912 1.0985 1.0977 1.3836 1.0811 1.3849 1.0812 1.0793 1.326 1.0861 1.0825 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 114.1742 127.0529 125.847 106.8418 105.28 107.7001 112.2476 110.094 110.4125 106.5 109.7092 112.9729 109.6176 108.2724 109.379 109.3648 107.0568 122.5659 120.1543 117.1874 120.322 117.3498 122.3253 121.9519 119.4101 118.638 105.4818 122.5721 131.942 112.0567 121.8824 126.0567 108.3534 110.7054 110.686 109.309 110.8236 106.964 118.5092 120.544 120.9467 118.9471 120.1836 120.8687 119.1228 119.8002 121.0769 110.3334 121.8922 127.7728 123.9092 116.1193 119.9259 121.4055 122.0305 116.5619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -164.8612 73.3963 -49.1266 -177.5014 -57.6446 60.7886 75.638 -46.6181 -163.0809 -97.7431 140.0009 23.5381 -175.0759 5.5803 -0.678 179.9781 175.3221 -5.3814 0.8376 -179.8659 -0.6193 -179.8803 0.1654 179.7457 -68.4303 53.9592 170.9088 54.4454 176.8349 -66.2155 173.4928 -64.1177 52.8319 -155.6154 27.9783 84.2039 -92.2024 -32.8751 150.7187 2.3372 -177.0276 178.844 -0.5209 177.1125 -2.8155 0.5171 -179.4109 -179.1631 0.7667 0.2196 -179.8506 -0.2147 -179.9448 179.7138 -0.0163 0.3279 -179.2213 179.5844 0.0353 -130.406 52.0603 108.8667 -68.667 -8.7805 173.6858 -179.9291 0.1073 0.1414 -179.8222 179.9273 -0.1094 -0.3445 179.6188 -177.128 2.3317 0.3169 179.7766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1674.8609328126 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= 1.51D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 7.01D-07 NBFU= 516 Berny optimization. local minimum Step number 14 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00377 0.00429 0.00714 0.01214 0.01560 0.01775 0.01816 0.01924 0.02217 0.02244 0.02260 0.02276 0.02287 0.02296 0.02299 0.02311 0.02320 0.02448 0.02545 0.03055 0.03083 0.04317 0.04626 0.04983 0.05227 0.05701 0.06716 0.06740 0.07315 0.08078 0.09674 0.11323 0.12954 0.13895 0.14677 0.15624 0.15979 0.15999 0.16001 0.16002 0.16004 0.16013 0.16064 0.18508 0.18997 0.21118 0.21538 0.22084 0.22411 0.23147 0.23739 0.24254 0.24530 0.24889 0.24991 0.25317 0.27334 0.28526 0.29604 0.31978 0.32142 0.33611 0.33631 0.33932 0.34088 0.34379 0.34810 0.35296 0.35345 0.35563 0.35715 0.35850 0.35921 0.35949 0.36053 0.36247 0.36526 0.39573 0.41121 0.43450 0.44736 0.45289 0.45520 0.46839 0.47784 0.48142 0.48411 0.50455 0.51632 0.57238 0.60610 0.64017 -1.06118922e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 3.34354 3.33109 2.68738 2.71922 2.75325 2.60833 2.57610 2.49271 2.60990 2.90539 2.87618 2.07106 2.06137 2.05996 2.63964 2.64258 2.63056 2.62626 2.04614 2.58989 2.03494 2.03999 2.82506 2.07568 2.07360 2.62486 2.04404 2.62701 2.04534 2.04008 2.51502 2.05622 2.05100 2.05388 1.99019 2.21258 2.20134 1.86549 1.83801 1.86963 1.95830 1.90829 1.94449 1.86354 1.91655 1.97579 1.90434 1.88384 1.89642 1.90871 1.89320 2.14420 2.09252 2.04492 2.10346 2.04208 2.13761 2.12952 2.06802 2.08563 1.84467 2.12419 2.31432 1.95236 2.12534 2.20549 1.88691 1.91172 1.91503 1.91769 1.94506 1.88740 2.06186 2.10747 2.11385 2.07058 2.10563 2.10696 2.07430 2.08706 2.12182 1.92419 2.12494 2.23405 2.16564 2.01521 2.10217 2.12089 2.12188 2.04039 -2.83160 1.31235 -0.81840 -3.03086 -0.94155 1.12777 1.30384 -0.81018 -2.86417 -1.73200 2.43717 0.38317 -3.06143 0.07769 -0.00906 3.13006 3.06363 -0.07943 0.01052 -3.13254 -0.00728 3.13586 0.00125 3.13738 -1.19247 0.92601 2.98963 0.95533 3.07381 -1.14576 3.04786 -1.11685 0.94677 -2.72405 0.47893 1.46290 -1.61731 -0.59800 2.60498 0.03829 -3.09345 3.12006 -0.01168 3.09279 -0.04527 0.00916 -3.12890 -3.12475 0.01431 0.00731 -3.13681 -0.00246 -3.13732 3.13557 0.00071 0.00496 -3.13073 -3.13378 0.01371 -2.17499 0.98617 2.02266 -1.09937 -0.06906 3.09210 3.14081 -0.00005 0.00176 -3.13911 3.14004 -0.00228 -0.00829 3.13257 -3.10634 0.02658 0.01477 -3.13550 0.00000 -0.00000 0.00000 0.00001 -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 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00009 0.00013 0.00023 -0.00013 0.00003 -0.00014 -0.00011 -0.00011 -0.00016 -0.00007 0.00005 0.00007 0.00002 0.00002 0.00017 0.00022 0.00001 0.00000 0.00016 0.00002 0.00005 -0.00014 -0.00001 -0.00002 0.00005 -0.00006 0.00003 -0.00000 0.00001 0.00007 -0.00001 0.00000 -0.00001 -0.00007 0.00007 -0.00006 0.00002 0.00008 -0.00003 -0.00002 0.00002 -0.00005 0.00002 0.00007 0.00016 0.00019 0.00010 0.00012 0.00001 -0.00063 0.00027 -0.00014 -0.00013 0.00005 -0.00013 0.00008 0.00004 0.00013 -0.00018 -0.00006 0.00015 -0.00010 0.00002 0.00014 -0.00016 0.00044 -0.00011 -0.00015 -0.00009 -0.00001 -0.00008 -0.00001 -0.00002 0.00003 0.00009 -0.00015 0.00006 0.00013 -0.00006 -0.00007 -0.00007 0.00004 0.00003 -0.00003 0.00015 -0.00014 -0.00002 0.00016 -0.00014 0.00014 0.00024 0.00016 0.00106 0.00115 0.00089 -0.00055 -0.00095 -0.00036 -0.00095 -0.00135 -0.00076 -0.00015 -0.00064 0.00019 -0.00030 0.00020 0.00021 -0.00014 -0.00014 0.00003 0.00003 0.00009 -0.00001 -0.00081 -0.00037 -0.00105 -0.00089 -0.00045 -0.00113 -0.00083 -0.00039 -0.00107 0.00027 0.00032 0.00036 0.00041 0.00033 0.00038 -0.00017 -0.00012 -0.00022 -0.00017 0.00001 -0.00003 0.00005 0.00000 0.00023 0.00018 0.00019 0.00014 0.00006 0.00005 0.00011 0.00009 -0.00017 -0.00006 0.00039 0.00050 -0.00511 -0.00388 -0.00519 -0.00396 -0.00502 -0.00379 -0.00018 -0.00007 -0.00013 -0.00002 0.00006 -0.00005 0.00007 -0.00003 0.00100 0.00126 -0.00029 -0.00003 0.00006 0.00010 -0.00011 -0.00020 0.00013 -0.00003 0.00014 0.00012 0.00011 0.00015 0.00007 -0.00005 -0.00008 -0.00002 -0.00004 -0.00017 -0.00023 -0.00002 -0.00000 -0.00017 -0.00002 -0.00005 0.00013 0.00000 0.00001 -0.00007 0.00006 -0.00003 0.00000 -0.00001 -0.00007 0.00000 -0.00000 0.00001 0.00007 -0.00007 0.00006 -0.00002 -0.00007 0.00002 0.00003 -0.00003 0.00003 0.00001 -0.00006 -0.00019 -0.00021 -0.00009 -0.00012 -0.00000 0.00066 -0.00028 0.00015 0.00013 -0.00006 0.00013 -0.00007 -0.00005 -0.00014 0.00019 0.00006 -0.00016 0.00010 -0.00004 -0.00014 0.00017 -0.00046 0.00012 0.00015 0.00010 -0.00000 0.00009 0.00000 0.00002 -0.00003 -0.00009 0.00016 -0.00006 -0.00013 0.00005 0.00008 0.00006 -0.00002 -0.00003 0.00002 -0.00014 0.00014 0.00002 -0.00017 0.00014 -0.00011 -0.00019 -0.00011 -0.00100 -0.00108 -0.00081 0.00049 0.00091 0.00030 0.00091 0.00133 0.00072 0.00013 0.00061 -0.00022 0.00026 -0.00022 -0.00019 0.00014 0.00016 0.00001 -0.00002 -0.00015 -0.00002 0.00076 0.00029 0.00100 0.00083 0.00036 0.00108 0.00078 0.00031 0.00103 -0.00019 -0.00018 -0.00027 -0.00026 -0.00026 -0.00025 0.00019 0.00016 0.00018 0.00015 -0.00006 0.00001 -0.00003 0.00003 -0.00020 -0.00016 -0.00017 -0.00013 -0.00006 -0.00004 -0.00013 -0.00011 0.00023 0.00009 -0.00032 -0.00047 0.00497 0.00376 0.00504 0.00383 0.00486 0.00365 0.00016 0.00007 0.00011 0.00003 -0.00004 0.00004 -0.00007 0.00002 -0.00100 -0.00121 0.00026 0.00006 0.00002 0.00001 0.00002 0.00003 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00003 0.00005 0.00005 0.00006 0.00007 0.00008 -0.00006 -0.00003 -0.00006 -0.00004 -0.00002 -0.00005 -0.00002 -0.00003 -0.00003 -0.00004 -0.00001 0.00002 -0.00000 0.00003 0.00004 0.00001 -0.00006 -0.00003 -0.00005 -0.00009 -0.00005 -0.00005 -0.00009 -0.00005 -0.00005 -0.00008 -0.00004 0.00008 0.00014 0.00009 0.00015 0.00007 0.00013 0.00002 0.00004 -0.00004 -0.00002 -0.00004 -0.00002 0.00001 0.00003 0.00003 0.00003 0.00001 0.00001 -0.00000 0.00001 -0.00003 -0.00001 0.00006 0.00003 0.00006 0.00003 -0.00014 -0.00012 -0.00015 -0.00013 -0.00016 -0.00014 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00003 0.00003 3.34356 3.33109 2.68740 2.71925 2.75324 2.60834 2.57610 2.49272 2.60991 2.90539 2.87619 2.07105 2.06136 2.05996 2.63962 2.64257 2.63054 2.62625 2.04613 2.58988 2.03494 2.03999 2.82505 2.07567 2.07359 2.62484 2.04404 2.62701 2.04534 2.04008 2.51502 2.05622 2.05100 2.05388 1.99019 2.21258 2.20134 1.86549 1.83802 1.86962 1.95832 1.90827 1.94448 1.86356 1.91655 1.97576 1.90433 1.88385 1.89642 1.90872 1.89323 2.14418 2.09254 2.04492 2.10345 2.04208 2.13762 2.12952 2.06801 2.08565 1.84468 2.12418 2.31432 1.95235 2.12534 2.20550 1.88689 1.91173 1.91503 1.91770 1.94506 1.88741 2.06185 2.10747 2.11386 2.07057 2.10563 2.10696 2.07429 2.08706 2.12183 1.92418 2.12495 2.23404 2.16564 2.01521 2.10217 2.12089 2.12187 2.04039 -2.83157 1.31241 -0.81835 -3.03080 -0.94148 1.12786 1.30378 -0.81021 -2.86423 -1.73204 2.43715 0.38313 -3.06146 0.07766 -0.00909 3.13002 3.06362 -0.07942 0.01052 -3.13252 -0.00724 3.13587 0.00119 3.13735 -1.19252 0.92592 2.98958 0.95527 3.07372 -1.14581 3.04782 -1.11692 0.94673 -2.72397 0.47907 1.46299 -1.61716 -0.59793 2.60511 0.03831 -3.09341 3.12003 -0.01170 3.09275 -0.04529 0.00917 -3.12887 -3.12472 0.01434 0.00733 -3.13680 -0.00246 -3.13731 3.13554 0.00069 0.00501 -3.13071 -3.13372 0.01375 -2.17512 0.98605 2.02251 -1.09950 -0.06922 3.09195 3.14079 -0.00006 0.00174 -3.13911 3.14006 -0.00229 -0.00829 3.13256 -3.10634 0.02663 0.01474 -3.13547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000522 0.000133 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.596131e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 1.7693 1.7627 1.4221 1.4389 1.457 1.3803 1.3632 1.3191 1.3811 1.5375 1.522 1.096 1.0908 1.0901 1.3968 1.3984 1.392 1.3898 1.0828 1.3705 1.0768 1.0795 1.495 1.0984 1.0973 1.389 1.0817 1.3902 1.0823 1.0796 1.3309 1.0881 1.0853 1.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 114.0297 126.7714 126.1274 106.8847 105.3102 107.1217 112.2025 109.3369 111.4113 106.7729 109.81 113.2043 109.1106 107.9363 108.6571 109.361 108.4724 122.8536 119.8928 117.1652 120.5192 117.0024 122.4762 122.0128 118.4889 119.498 105.692 121.7072 132.6005 111.862 121.7729 126.365 108.1121 109.5334 109.7234 109.8756 111.444 108.1399 118.136 120.7489 121.1149 118.6353 120.6436 120.72 118.8487 119.5798 121.5716 110.2477 121.75 128.0014 124.0823 115.4629 120.4453 121.518 121.5746 116.9057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -162.2389 75.1924 -46.8908 -173.6554 -53.9468 64.6166 74.7043 -46.42 -164.1051 -99.2363 139.6394 21.9543 -175.4072 4.4512 -0.5192 179.3393 175.5331 -4.5511 0.6027 -179.4815 -0.4173 179.6716 0.0718 179.7585 -68.3234 53.0564 171.293 54.7362 176.1161 -65.6473 174.6296 -63.9906 54.246 -156.0766 27.4406 83.8179 -92.6648 -34.2631 149.2541 2.1937 -177.2418 178.7664 -0.6691 177.204 -2.5936 0.5248 -179.2728 -179.0353 0.82 0.419 -179.7258 -0.141 -179.7552 179.6547 0.0405 0.284 -179.3779 -179.5524 0.7858 -124.6175 56.5034 115.8897 -62.9894 -3.9567 177.1642 179.9553 -0.003 0.1006 -179.8577 179.9111 -0.1309 -0.475 179.483 -177.9799 1.5229 0.8462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0388793000 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 5.349245 0.000000 4.406532 6.690721 0.000000 4.539528 6.444126 2.929718 0.000000 5.928083 6.144655 4.759854 2.204316 0.000000 3.090079 6.031194 1.400286 2.478344 4.405773 0.000000 3.584582 6.677959 2.367633 1.441613 3.587042 1.530314 0.000000 2.717295 4.519068 2.419910 2.907369 4.198561 1.513423 2.499571 0.000000 1.735749 3.971777 3.689952 3.827807 4.897880 2.547504 3.302530 1.390580 0.000000 3.989473 3.979321 2.810125 3.182078 3.865985 2.519007 3.343953 1.392181 2.375069 0.000000 5.770811 7.078894 3.105117 1.367787 2.241049 3.257419 2.515023 3.743311 4.882489 3.607316 0.000000 4.710953 5.844685 4.058579 1.352206 1.305607 3.408212 2.487949 3.283627 3.876036 3.359604 2.184270 0.000000 4.804984 6.890464 1.416559 4.311782 6.022835 2.364751 3.662523 3.019510 4.115893 3.308680 4.435831 5.352631 0.000000 2.673224 2.688766 4.828456 4.749270 5.287579 3.829638 4.515492 2.432625 1.386412 2.768849 5.719984 4.466329 5.144935 0.000000 4.495531 2.698984 4.179308 4.233427 4.329958 3.805195 4.541611 2.427076 2.760423 1.383469 4.657161 4.015225 4.510550 2.410529 0.000000 3.961511 1.728385 5.005359 4.902279 5.019713 4.302923 5.009706 2.790696 2.380700 2.384675 5.607876 4.513419 5.289979 1.383622 1.384919 0.000000 6.481048 6.894347 4.273149 2.174405 1.366065 4.320410 3.581785 4.417197 5.420059 3.982052 1.364199 2.123866 5.527163 5.983361 4.694890 5.652380 0.000000 6.287398 7.857515 2.358068 5.099660 6.628669 3.646513 4.703325 4.298380 5.496871 4.237598 4.824900 6.194355 1.491171 6.426259 5.367476 6.353117 5.863193 0.000000 7.194415 9.033474 3.478941 6.260078 7.879266 4.711202 5.738064 5.480323 6.592508 5.523608 5.963202 7.422642 2.487583 7.556047 6.625616 7.553343 7.054086 1.326006 0.000000 2.656900 6.511914 2.055215 3.381094 5.382584 1.098331 2.122011 2.148941 2.708570 3.370800 4.243465 4.281238 2.558970 4.076226 4.545249 4.810321 5.355509 3.958742 4.805682 0.000000 4.320421 7.746699 2.568125 2.079060 4.240967 2.153590 1.090320 3.440811 4.273727 4.261180 2.762768 3.276980 3.823608 5.546577 5.532340 6.062580 3.991826 4.687426 5.551429 2.465578 0.000000 3.011275 6.611778 3.303549 2.061538 3.877090 2.152747 1.089430 2.783127 3.115153 3.823635 3.349749 2.612177 4.466554 4.292194 4.834348 5.013255 4.203526 5.645531 6.648787 2.390170 1.752849 0.000000 4.857388 4.824942 2.473887 3.077427 3.740742 2.709204 3.439156 2.142164 3.361389 1.082164 3.082527 3.474022 3.023684 3.850919 2.126064 3.360086 3.494227 3.618942 4.941206 3.685974 4.183683 4.169162 0.000000 6.215218 7.797063 2.820554 2.148355 3.298374 3.373144 2.828267 4.150480 5.406829 4.055785 1.076595 3.212186 4.058825 6.357571 5.234243 6.266957 2.232348 4.196626 5.215984 4.271546 2.735470 3.818420 3.360762 0.000000 4.154402 5.491192 4.588497 2.130098 2.128534 3.645249 2.779956 3.317365 3.504400 3.622970 3.214487 1.079937 5.803389 3.984076 4.086520 4.241320 3.177342 6.823989 8.043050 4.339769 3.665363 2.474296 4.027403 4.194938 0.000000 4.572589 6.022316 2.076918 4.636217 6.112266 2.634282 4.090800 2.697772 3.654686 2.802456 4.855344 5.464331 1.098466 4.472994 3.792870 4.512258 5.771263 2.124493 3.123004 2.865103 4.498142 4.776169 2.709760 4.667018 5.815500 0.000000 4.649167 7.463973 2.076098 4.874646 6.773669 2.657027 3.936356 3.493149 4.347854 4.101668 5.166973 5.957708 1.097711 5.475585 5.274941 5.852939 6.347917 2.142977 2.627246 2.374448 3.952245 4.591469 3.997102 4.768119 6.292040 1.765001 0.000000 2.800705 2.841147 5.784626 5.615362 6.097797 4.694581 5.300597 3.408127 2.148130 3.849961 6.673919 5.240497 6.055282 1.081132 3.393010 2.149822 6.908631 7.385767 8.462040 4.772941 6.307512 4.900373 4.932043 7.341733 4.590926 5.376097 6.264419 0.000000 5.576629 2.856427 4.803217 4.824966 4.557686 4.660159 5.340371 3.401839 3.841541 2.141708 4.990800 4.543013 5.078377 3.392306 1.081152 2.150196 4.819694 5.688221 6.939870 5.476540 6.285688 5.728722 2.445743 5.543354 4.746673 4.349775 5.952626 4.290039 0.000000 7.521514 7.483732 5.026969 3.229259 2.142150 5.263169 4.604874 5.336614 6.380396 4.720552 2.197624 3.151828 6.189163 6.857088 5.318136 6.371972 1.079265 6.304119 7.450627 6.316241 4.924251 5.270980 4.091742 2.745354 4.168001 6.432189 7.077755 7.799145 5.240655 0.000000 6.756110 7.690365 2.642045 4.960801 6.190898 3.973870 4.878869 4.447191 5.741220 4.067304 4.449755 5.964024 2.197553 6.548206 5.115860 6.264578 5.321055 1.086112 2.091625 4.533205 4.942138 5.886858 3.237338 3.827776 6.702303 2.594400 3.091950 7.570476 5.253896 5.614964 0.000000 8.241540 9.771950 4.355507 6.985270 8.464677 5.662582 6.601981 6.396770 7.559992 6.288594 6.509877 8.139409 3.475356 8.470088 7.336199 8.353779 7.523728 2.103798 1.082476 5.838131 6.373836 7.563966 5.590665 5.684883 8.839203 4.038069 3.707399 9.404808 7.523015 7.782579 2.431983 0.000000 7.071437 9.412470 3.839353 6.694546 8.485113 4.885254 5.955209 5.740470 6.710062 6.009241 6.572021 7.887669 2.751633 7.737893 7.125632 7.905475 7.747352 2.111340 1.083918 4.731430 5.704656 6.761994 5.581183 5.851444 8.410125 3.398919 2.433808 8.560141 7.558038 8.239368 3.070386 1.842814 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3385841 0.2251198 0.1955507 0 0 0 0 0 0 0 0 0 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 5.408284 0.000000 4.471389 6.746190 0.000000 4.597492 6.539127 2.949184 0.000000 6.016610 6.300488 4.804359 2.222057 0.000000 3.131134 6.080888 1.422098 2.500342 4.455750 0.000000 3.626947 6.755066 2.381921 1.456955 3.621970 1.537468 0.000000 2.755322 4.560197 2.444317 2.953591 4.283450 1.522010 2.527615 0.000000 1.769324 4.008477 3.724444 3.878386 4.988800 2.564050 3.336998 1.396836 0.000000 4.033605 4.017594 2.822656 3.236827 3.972488 2.528534 3.377794 1.398392 2.385427 0.000000 5.834377 7.167024 3.108650 1.380271 2.257405 3.277388 2.536833 3.783426 4.929828 3.652719 0.000000 4.787740 5.985687 4.104373 1.363213 1.319086 3.453300 2.514569 3.364552 3.960656 3.458877 2.203748 0.000000 4.881534 6.978989 1.438950 4.361535 6.114256 2.399898 3.690416 3.072330 4.174585 3.359502 4.469752 5.440149 0.000000 2.702731 2.720176 4.864777 4.812846 5.402379 3.851497 4.560515 2.444797 1.392031 2.783643 5.779392 4.571448 5.208927 0.000000 4.542147 2.731125 4.197905 4.297390 4.457359 3.822197 4.585344 2.438722 2.773617 1.389754 4.711684 4.130099 4.566940 2.425660 0.000000 3.996427 1.762736 5.028780 4.965008 5.145455 4.318267 5.052086 2.797473 2.385520 2.390747 5.663870 4.625991 5.347425 1.389014 1.390153 0.000000 6.561964 7.017955 4.294831 2.192424 1.381101 4.356845 3.612966 4.481335 5.491284 4.059740 1.370513 2.146974 5.588638 6.072538 4.786980 5.744740 0.000000 6.359132 7.867686 2.375495 5.132533 6.675429 3.679484 4.738832 4.312799 5.521092 4.222992 4.835899 6.248541 1.494958 6.439998 5.346079 6.341926 5.883389 0.000000 7.311115 9.108930 3.467600 6.236600 7.868012 4.739795 5.731831 5.522123 6.663501 5.536203 5.892518 7.431106 2.497212 7.628847 6.647133 7.599113 6.995520 1.330889 0.000000 2.710717 6.563881 2.062918 3.403884 5.434895 1.095956 2.130126 2.155980 2.732963 3.375148 4.260131 4.329848 2.561341 4.103893 4.559720 4.827619 5.389964 3.982834 4.842344 0.000000 4.366004 7.817438 2.557394 2.086448 4.264265 2.150987 1.090828 3.458571 4.304968 4.280494 2.772189 3.295028 3.813248 5.587833 5.563644 6.097047 4.008572 4.706417 5.506055 2.463730 0.000000 3.048656 6.691111 3.322485 2.071042 3.906134 2.159475 1.090086 2.808583 3.150592 3.855785 3.370819 2.628864 4.498699 4.339413 4.878721 5.057896 4.233024 5.684743 6.660738 2.409236 1.769667 0.000000 4.891971 4.872321 2.458397 3.112558 3.834059 2.699067 3.451161 2.138303 3.366156 1.082769 3.112372 3.553343 3.053619 3.866396 2.141423 3.373424 3.562027 3.584378 4.914354 3.667420 4.177745 4.179919 0.000000 6.250248 7.844953 2.781106 2.151075 3.317274 3.360185 2.830696 4.151257 5.417811 4.056792 1.076846 3.227470 4.040029 6.378045 5.245121 6.280943 2.244066 4.172749 5.093914 4.252810 2.730267 3.825015 3.344975 0.000000 4.236485 5.650453 4.639074 2.138566 2.143354 3.691967 2.803844 3.404305 3.603634 3.725499 3.232882 1.079515 5.897008 4.109176 4.211881 4.372504 3.200969 6.884075 8.073611 4.396519 3.684899 2.490164 4.104294 4.207193 0.000000 4.576617 6.108549 2.081822 4.687921 6.234750 2.620236 4.091482 2.715996 3.663642 2.862785 4.913125 5.563494 1.098400 4.502278 3.864002 4.562106 5.871423 2.134928 3.179693 2.794675 4.463360 4.769658 2.776529 4.672896 5.910962 0.000000 4.781133 7.621225 2.083357 4.899635 6.845733 2.703327 3.943684 3.586806 4.467232 4.186854 5.162533 6.031358 1.097300 5.607418 5.379953 5.973330 6.376764 2.153697 2.644184 2.404760 3.899977 4.617175 4.039978 4.699953 6.385093 1.777933 0.000000 2.823527 2.865896 5.824257 5.678564 6.209872 4.718766 5.347020 3.421561 2.155782 3.865291 6.734458 5.341315 6.119674 1.081659 3.407908 2.156881 6.997622 7.404301 8.547655 4.806802 6.353837 4.950832 4.948037 7.365101 4.712949 5.397405 6.403116 0.000000 5.624338 2.877029 4.823101 4.892150 4.691982 4.681141 5.387774 3.417368 3.855940 2.153197 5.050348 4.659239 5.137678 3.405719 1.082346 2.154357 4.919628 5.660782 6.951121 5.492468 6.320066 5.775311 2.474595 5.561326 4.869244 4.441498 6.054599 4.302201 0.000000 7.601335 7.604540 5.044612 3.248235 2.154544 5.297837 4.636287 5.396583 6.447887 4.793086 2.205819 3.174230 6.246350 6.942647 5.406132 6.461234 1.079565 6.315904 7.373126 6.347435 4.941456 5.301154 4.159191 2.764711 4.191556 6.539177 7.097910 7.885084 5.339844 0.000000 6.773736 7.580708 2.676033 5.027012 6.254706 3.997036 4.943760 4.404788 5.692917 3.977198 4.521623 6.029483 2.194896 6.468352 4.993771 6.148229 5.385006 1.088105 2.103054 4.543481 5.021884 5.940355 3.147112 3.900343 6.756621 2.562854 3.098501 7.491604 5.120691 5.679037 0.000000 8.350455 9.806072 4.349825 6.959835 8.435084 5.691675 6.603248 6.423329 7.612770 6.276595 6.435510 8.136110 3.487793 8.516483 7.323201 8.365977 7.449287 2.111748 1.085345 5.878980 6.347568 7.580881 5.543458 5.571141 8.856565 4.091991 3.727303 9.464016 7.494290 7.684669 2.449702 0.000000 7.221641 9.571062 3.803172 6.632231 8.449538 4.903591 5.906974 5.809894 6.826173 6.059145 6.452248 7.872552 2.755621 7.873800 7.205295 8.019494 7.651234 2.113608 1.086867 4.763692 5.588819 6.742338 5.576529 5.663271 8.428102 3.474517 2.443123 8.716086 7.630051 8.121819 3.079556 1.851181 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3321602 0.2196737 0.1920559 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 1655.3800130327 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 -0.0380997805 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 1659.5742011094 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 -0.0385731408 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 1658.8330945006 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 -0.0384636203 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 1658.7078983155 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 -0.0384462685 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 1658.8593463089 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 -0.0384513330 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 1658.8857367088 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 -0.0384389508 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 1658.8506281996 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 -0.0384328623 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 1658.8809682681 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 -0.0384366937 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 1658.9260164513 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 -0.0384417158 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 1658.9350139023 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 -0.0384417820 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 1658.9305295932 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 -0.0384409438 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 1658.8997406681 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 -0.0384372284 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 1658.9135079757 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 -0.0384390770 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= 1.55D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 7.71D-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= 532 532 532 532 532 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1646.84837039680 -1647.03734993885 -0.188979542049 -1647.28134298756 -0.243993048706 -1647.29432114420 -0.012978156639 -1647.30263294521 -0.008311801018 -1647.30299241402 -0.000359468809 -1647.30302232324 -0.000029909218 -1647.30302510730 -0.000002784063 -1647.30302542071 -0.000000313408 -1647.30302544071 -0.000000019997 -1647.30302544415 -0.000000003446 -1647.30302544428 -0.000000000125 -1647.30302544451 -0.000000000231 -1647.30302544447 0.000000000036 -1647.30302544435 0.000000000126 -1647.30302544 15 1.642493760254e+03 -7.227538499627e+03 2.262922793278e+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. -1.37122998e+00 -1.90330618e+00 7.95193509e-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 -0.002801244 0.000295964 -0.014825491 0.012092135 -0.008780777 0.003984207 -0.008181194 0.001573767 0.006662697 -0.001243825 0.002328400 -0.004313013 0.002062354 -0.012940201 0.008689777 0.001338883 -0.005710848 -0.009228456 -0.003285296 0.002204545 -0.008404276 0.000518863 0.001484554 0.000546221 0.001685557 -0.000610357 0.006076064 -0.001385697 0.001990729 0.004326404 -0.005218686 0.008679368 0.005628361 0.005810815 -0.008808666 -0.014209928 0.006750836 0.008967018 -0.000392955 0.002863233 -0.002353900 -0.003519557 0.000393711 0.000381845 0.005108581 -0.006114396 0.004306739 -0.001982943 -0.004939714 0.003263087 0.012787499 0.001187117 -0.001028771 0.001475729 -0.001136598 0.004515128 0.000097716 -0.000108223 0.000811592 0.001419366 -0.000255403 0.001596984 0.001319970 0.001070848 -0.000989490 -0.000167938 -0.001373869 0.000883415 -0.000788035 0.000548509 0.000527108 -0.000942731 0.000271571 0.000678874 -0.000267277 0.000244078 -0.001944771 0.000574845 -0.001149820 -0.000424533 -0.000886991 0.000302744 -0.000278547 -0.000438791 0.000649488 -0.000520422 0.000824599 -0.000147866 0.000069901 0.000497343 -0.000148458 -0.001812957 0.000782172 -0.000395177 0.001269796 0.001642634 0.000094727 0.000375423 -0.002075803 0.014825491 0.004576730 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1647.30607664357 -1647.30607761291 -0.000000969338 -1647.30607762365 -0.000000010739 -1647.30607762607 -0.000000002419 -1647.30607762638 -0.000000000314 -1647.30607762645 -0.000000000070 -1647.30607762643 0.000000000026 -1647.30607762646 -0.000000000029 -1647.30607763 8 1.641966746015e+03 -7.195263095089e+03 2.247118225661e+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) PT75338S Thu Nov 25 20:51:05 2021 -1.37545399e+00 -2.01820423e+00 8.11388861e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1647.3060776 4.777E-9 4.067E-6 -3.5875313,-1.5126877,5.100219,-5.7389644,5.4245108,7.450977 C01 [X(C14H14Cl2N2O1)] 0.0431108 2.2553185 -1.238973 -0.000009016 -0.000001219 -0.000003352 0.000000096 -0.000000350 -0.000007809 -0.000005206 -0.000004488 0.000004533 0.000003632 0.000003984 -0.000000102 0.000007256 -0.000001199 0.000011350 -0.000003547 -0.000003091 -0.000002824 0.000001019 -0.000000820 0.000011348 -0.000000667 -0.000000706 -0.000003871 -0.000006189 0.000000080 -0.000003684 -0.000000254 0.000000427 0.000000651 -0.000000826 0.000008233 0.000003258 -0.000000200 -0.000003988 -0.000002342 0.000003845 0.000009517 -0.000001175 -0.000003143 -0.000000849 -0.000000966 0.000000190 0.000001824 -0.000004020 0.000005180 -0.000004474 -0.000006789 0.000001798 -0.000003141 0.000009107 0.000004024 -0.000007297 -0.000003655 0.000002075 0.000000557 -0.000002095 -0.000003581 -0.000000895 -0.000001209 -0.000003999 0.000000541 0.000004158 -0.000006745 -0.000000460 0.000002043 0.000003112 0.000000167 -0.000001250 0.000003808 0.000001492 0.000006923 -0.000001775 -0.000000280 0.000004680 0.000000283 -0.000001335 -0.000003695 -0.000003191 -0.000000532 -0.000001717 -0.000004528 -0.000001108 -0.000007095 0.000003734 0.000001023 -0.000003563 0.000005724 0.000002634 0.000006241 0.000003422 0.000002542 -0.000000085 0.000004263 0.000002013 -0.000000997 -0.000000593 0.000001197 -0.000001996 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-DEPAZ09 PAULAPLA Optimization imazalil CONF23 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 CONF23 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/CONF23/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 1.7693 1.7627 1.4221 1.4389 1.457 1.3803 1.3632 1.3191 1.3811 1.5375 1.522 1.096 1.0908 1.0901 1.3968 1.3984 1.392 1.3898 1.0828 1.3705 1.0768 1.0795 1.495 1.0984 1.0973 1.389 1.0817 1.3902 1.0823 1.0796 1.3309 1.0881 1.0853 1.0869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 33 114.0297 126.7714 126.1274 106.8847 105.3102 107.1217 112.2025 109.3369 111.4113 106.7729 109.81 113.2043 109.1106 107.9363 108.6571 109.361 108.4724 122.8536 119.8928 117.1652 120.5192 117.0024 122.4762 122.0128 118.4889 119.498 105.692 121.7072 132.6005 111.862 121.7729 126.365 108.1121 109.5334 109.7234 109.8756 111.444 108.1399 118.136 120.7489 121.1149 118.6353 120.6436 120.72 118.8487 119.5798 121.5716 110.2477 121.75 128.0014 124.0823 115.4629 120.4453 121.518 121.5746 116.9057 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -162.2389 75.1924 -46.8908 -173.6554 -53.9468 64.6166 74.7043 -46.42 -164.1051 -99.2363 139.6394 21.9543 -175.4072 4.4512 -0.5192 179.3393 175.5331 -4.5511 0.6027 -179.4815 -0.4173 179.6716 0.0718 179.7585 -68.3234 53.0564 171.293 54.7362 176.1161 -65.6473 174.6296 -63.9906 54.246 -156.0766 27.4406 83.8179 -92.6648 -34.2631 149.2541 2.1937 -177.2418 178.7664 -0.6691 177.204 -2.5936 0.5248 -179.2728 -179.0353 0.82 0.419 -179.7258 -0.141 -179.7552 179.6547 0.0405 0.284 -179.3779 -179.5524 0.7858 -124.6175 56.5034 115.8897 -62.9894 -3.9567 177.1642 179.9553 -0.003 0.1006 -179.8577 179.9111 -0.1309 -0.475 179.483 -177.9799 1.5229 0.8462 -179.651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00132 0.00321 0.00411 0.00506 0.00524 0.00697 0.01154 0.01243 0.01601 0.01697 0.01750 0.01831 0.01980 0.02081 0.02277 0.02508 0.02516 0.02759 0.02946 0.03100 0.03176 0.04104 0.04311 0.04970 0.05173 0.05243 0.05860 0.06207 0.06857 0.07177 0.07451 0.08493 0.09943 0.10167 0.10411 0.10636 0.11203 0.11366 0.11629 0.11848 0.12167 0.12345 0.12675 0.13932 0.14950 0.15413 0.16696 0.16937 0.18162 0.18929 0.19180 0.19764 0.20454 0.21663 0.22651 0.23080 0.23857 0.24470 0.24476 0.24940 0.25337 0.28860 0.29549 0.30915 0.31475 0.32131 0.32469 0.33552 0.33867 0.34097 0.34629 0.34904 0.35049 0.35292 0.35605 0.36209 0.36388 0.36511 0.36734 0.36863 0.37448 0.37996 0.40158 0.40268 0.42206 0.43710 0.43899 0.45913 0.46461 0.48060 0.50656 0.56522 0.62395 Angle between quadratic step and forces= 74.73 degrees. 1 2 0.00010115 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 3.34354 3.33109 2.68738 2.71922 2.75325 2.60833 2.57610 2.49271 2.60990 2.90539 2.87618 2.07106 2.06137 2.05996 2.63964 2.64258 2.63056 2.62626 2.04614 2.58989 2.03494 2.03999 2.82506 2.07568 2.07360 2.62486 2.04404 2.62701 2.04534 2.04008 2.51502 2.05622 2.05100 2.05388 1.99019 2.21258 2.20134 1.86549 1.83801 1.86963 1.95830 1.90829 1.94449 1.86354 1.91655 1.97579 1.90434 1.88384 1.89642 1.90871 1.89320 2.14420 2.09252 2.04492 2.10346 2.04208 2.13761 2.12952 2.06802 2.08563 1.84467 2.12419 2.31432 1.95236 2.12534 2.20549 1.88691 1.91172 1.91503 1.91769 1.94506 1.88740 2.06186 2.10747 2.11385 2.07058 2.10563 2.10696 2.07430 2.08706 2.12182 1.92419 2.12494 2.23405 2.16564 2.01521 2.10217 2.12089 2.12188 2.04039 -2.83160 1.31235 -0.81840 -3.03086 -0.94155 1.12777 1.30384 -0.81018 -2.86417 -1.73200 2.43717 0.38317 -3.06143 0.07769 -0.00906 3.13006 3.06363 -0.07943 0.01052 -3.13254 -0.00728 3.13586 0.00125 3.13738 -1.19247 0.92601 2.98963 0.95533 3.07381 -1.14576 3.04786 -1.11685 0.94677 -2.72405 0.47893 1.46290 -1.61731 -0.59800 2.60498 0.03829 -3.09345 3.12006 -0.01168 3.09279 -0.04527 0.00916 -3.12890 -3.12475 0.01431 0.00731 -3.13681 -0.00246 -3.13732 3.13557 0.00071 0.00496 -3.13073 -3.13378 0.01371 -2.17499 0.98617 2.02266 -1.09937 -0.06906 3.09210 3.14081 -0.00005 0.00176 -3.13911 3.14004 -0.00228 -0.00829 3.13257 -3.10634 0.02658 0.01477 -3.13550 0.00000 -0.00000 0.00000 0.00001 -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 0.00001 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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0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00003 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00006 0.00008 0.00007 -0.00000 0.00001 0.00001 0.00014 0.00015 0.00018 0.00015 0.00016 0.00018 0.00001 -0.00002 0.00001 -0.00003 -0.00003 -0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00003 -0.00002 -0.00004 -0.00004 -0.00007 -0.00006 -0.00007 -0.00009 -0.00005 -0.00005 -0.00008 -0.00005 -0.00002 -0.00002 0.00001 -0.00004 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00005 0.00004 0.00011 0.00009 0.00012 0.00010 0.00009 0.00007 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 3.34354 3.33108 2.68739 2.71925 2.75323 2.60834 2.57611 2.49272 2.60990 2.90539 2.87618 2.07106 2.06137 2.05997 2.63963 2.64258 2.63057 2.62625 2.04614 2.58990 2.03495 2.03999 2.82505 2.07568 2.07359 2.62486 2.04404 2.62702 2.04534 2.04008 2.51502 2.05622 2.05101 2.05388 1.99018 2.21256 2.20135 1.86549 1.83801 1.86961 1.95829 1.90830 1.94449 1.86355 1.91655 1.97578 1.90434 1.88386 1.89642 1.90873 1.89317 2.14420 2.09252 2.04492 2.10345 2.04209 2.13761 2.12952 2.06803 2.08563 1.84467 2.12420 2.31431 1.95236 2.12534 2.20548 1.88691 1.91170 1.91502 1.91771 1.94506 1.88741 2.06187 2.10745 2.11386 2.07058 2.10562 2.10696 2.07431 2.08706 2.12181 1.92419 2.12495 2.23404 2.16563 2.01524 2.10215 2.12089 2.12188 2.04038 -2.83154 1.31243 -0.81833 -3.03086 -0.94154 1.12778 1.30398 -0.81003 -2.86400 -1.73185 2.43733 0.38336 -3.06142 0.07767 -0.00906 3.13003 3.06360 -0.07944 0.01050 -3.13254 -0.00725 3.13586 0.00123 3.13736 -1.19250 0.92597 2.98956 0.95527 3.07374 -1.14585 3.04782 -1.11690 0.94669 -2.72410 0.47891 1.46288 -1.61730 -0.59804 2.60497 0.03830 -3.09343 3.12005 -0.01169 3.09277 -0.04528 0.00916 -3.12889 -3.12474 0.01433 0.00732 -3.13679 -0.00246 -3.13731 3.13556 0.00071 0.00497 -3.13073 -3.13373 0.01376 -2.17488 0.98626 2.02277 -1.09928 -0.06897 3.09216 3.14080 -0.00006 0.00174 -3.13912 3.14005 -0.00228 -0.00829 3.13256 -3.10634 0.02657 0.01478 -3.13549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000504 0.000101 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.372719e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 1.7693 1.7627 1.4221 1.4389 1.457 1.3803 1.3632 1.3191 1.3811 1.5375 1.522 1.096 1.0908 1.0901 1.3968 1.3984 1.392 1.3898 1.0828 1.3705 1.0768 1.0795 1.495 1.0984 1.0973 1.389 1.0817 1.3902 1.0823 1.0796 1.3309 1.0881 1.0853 1.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 114.0297 126.7714 126.1274 106.8847 105.3102 107.1217 112.2025 109.3369 111.4113 106.7729 109.81 113.2043 109.1106 107.9363 108.6571 109.361 108.4724 122.8536 119.8928 117.1652 120.5192 117.0024 122.4762 122.0128 118.4889 119.498 105.692 121.7072 132.6005 111.862 121.7729 126.365 108.1121 109.5334 109.7234 109.8756 111.444 108.1399 118.136 120.7489 121.1149 118.6353 120.6436 120.72 118.8487 119.5798 121.5716 110.2477 121.75 128.0014 124.0823 115.4629 120.4453 121.518 121.5746 116.9057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -162.2389 75.1924 -46.8908 -173.6554 -53.9468 64.6166 74.7043 -46.42 -164.1051 -99.2363 139.6394 21.9543 -175.4072 4.4512 -0.5192 179.3393 175.5331 -4.5511 0.6027 -179.4815 -0.4173 179.6716 0.0718 179.7585 -68.3234 53.0564 171.293 54.7362 176.1161 -65.6473 174.6296 -63.9906 54.246 -156.0766 27.4406 83.8179 -92.6648 -34.2631 149.2541 2.1937 -177.2418 178.7664 -0.6691 177.204 -2.5936 0.5248 -179.2728 -179.0353 0.82 0.419 -179.7258 -0.141 -179.7552 179.6547 0.0405 0.284 -179.3779 -179.5524 0.7858 -124.6175 56.5034 115.8897 -62.9894 -3.9567 177.1642 179.9553 -0.003 0.1006 -179.8577 179.9111 -0.1309 -0.475 179.483 -177.9799 1.5229 0.8462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1658.9135079757 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 -0.0384390770 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.408284 0.000000 4.471389 6.746190 0.000000 4.597492 6.539127 2.949184 0.000000 6.016610 6.300488 4.804359 2.222057 0.000000 3.131134 6.080888 1.422098 2.500342 4.455750 0.000000 3.626947 6.755066 2.381921 1.456955 3.621970 1.537468 0.000000 2.755322 4.560197 2.444317 2.953591 4.283450 1.522010 2.527615 0.000000 1.769324 4.008477 3.724444 3.878386 4.988800 2.564050 3.336998 1.396836 0.000000 4.033605 4.017594 2.822656 3.236827 3.972488 2.528534 3.377794 1.398392 2.385427 0.000000 5.834377 7.167024 3.108650 1.380271 2.257405 3.277388 2.536833 3.783426 4.929828 3.652719 0.000000 4.787740 5.985687 4.104373 1.363213 1.319086 3.453300 2.514569 3.364552 3.960656 3.458877 2.203748 0.000000 4.881534 6.978989 1.438950 4.361535 6.114256 2.399898 3.690416 3.072330 4.174585 3.359502 4.469752 5.440149 0.000000 2.702731 2.720176 4.864777 4.812846 5.402379 3.851497 4.560515 2.444797 1.392031 2.783643 5.779392 4.571448 5.208927 0.000000 4.542147 2.731125 4.197905 4.297390 4.457359 3.822197 4.585344 2.438722 2.773617 1.389754 4.711684 4.130099 4.566940 2.425660 0.000000 3.996427 1.762736 5.028780 4.965008 5.145455 4.318267 5.052086 2.797473 2.385520 2.390747 5.663870 4.625991 5.347425 1.389014 1.390153 0.000000 6.561964 7.017955 4.294831 2.192424 1.381101 4.356845 3.612966 4.481335 5.491284 4.059740 1.370513 2.146974 5.588638 6.072538 4.786980 5.744740 0.000000 6.359132 7.867686 2.375495 5.132533 6.675429 3.679484 4.738832 4.312799 5.521092 4.222992 4.835899 6.248541 1.494958 6.439998 5.346079 6.341926 5.883389 0.000000 7.311115 9.108930 3.467600 6.236600 7.868012 4.739795 5.731831 5.522123 6.663501 5.536203 5.892518 7.431106 2.497212 7.628847 6.647133 7.599113 6.995520 1.330889 0.000000 2.710717 6.563881 2.062918 3.403884 5.434895 1.095956 2.130126 2.155980 2.732963 3.375148 4.260131 4.329848 2.561341 4.103893 4.559720 4.827619 5.389964 3.982834 4.842344 0.000000 4.366004 7.817438 2.557394 2.086448 4.264265 2.150987 1.090828 3.458571 4.304968 4.280494 2.772189 3.295028 3.813248 5.587833 5.563644 6.097047 4.008572 4.706417 5.506055 2.463730 0.000000 3.048656 6.691111 3.322485 2.071042 3.906134 2.159475 1.090086 2.808583 3.150592 3.855785 3.370819 2.628864 4.498699 4.339413 4.878721 5.057896 4.233024 5.684743 6.660738 2.409236 1.769667 0.000000 4.891971 4.872321 2.458397 3.112558 3.834059 2.699067 3.451161 2.138303 3.366156 1.082769 3.112372 3.553343 3.053619 3.866396 2.141423 3.373424 3.562027 3.584378 4.914354 3.667420 4.177745 4.179919 0.000000 6.250248 7.844953 2.781106 2.151075 3.317274 3.360185 2.830696 4.151257 5.417811 4.056792 1.076846 3.227470 4.040029 6.378045 5.245121 6.280943 2.244066 4.172749 5.093914 4.252810 2.730267 3.825015 3.344975 0.000000 4.236485 5.650453 4.639074 2.138566 2.143354 3.691967 2.803844 3.404305 3.603634 3.725499 3.232882 1.079515 5.897008 4.109176 4.211881 4.372504 3.200969 6.884075 8.073611 4.396519 3.684899 2.490164 4.104294 4.207193 0.000000 4.576617 6.108549 2.081822 4.687921 6.234750 2.620236 4.091482 2.715996 3.663642 2.862785 4.913125 5.563494 1.098400 4.502278 3.864002 4.562106 5.871423 2.134928 3.179693 2.794675 4.463360 4.769658 2.776529 4.672896 5.910962 0.000000 4.781133 7.621225 2.083357 4.899635 6.845733 2.703327 3.943684 3.586806 4.467232 4.186854 5.162533 6.031358 1.097300 5.607418 5.379953 5.973330 6.376764 2.153697 2.644184 2.404760 3.899977 4.617175 4.039978 4.699953 6.385093 1.777933 0.000000 2.823527 2.865896 5.824257 5.678564 6.209872 4.718766 5.347020 3.421561 2.155782 3.865291 6.734458 5.341315 6.119674 1.081659 3.407908 2.156881 6.997622 7.404301 8.547655 4.806802 6.353837 4.950832 4.948037 7.365101 4.712949 5.397405 6.403116 0.000000 5.624338 2.877029 4.823101 4.892150 4.691982 4.681141 5.387774 3.417368 3.855940 2.153197 5.050348 4.659239 5.137678 3.405719 1.082346 2.154357 4.919628 5.660782 6.951121 5.492468 6.320066 5.775311 2.474595 5.561326 4.869244 4.441498 6.054599 4.302201 0.000000 7.601335 7.604540 5.044612 3.248235 2.154544 5.297837 4.636287 5.396583 6.447887 4.793086 2.205819 3.174230 6.246350 6.942647 5.406132 6.461234 1.079565 6.315904 7.373126 6.347435 4.941456 5.301154 4.159191 2.764711 4.191556 6.539177 7.097910 7.885084 5.339844 0.000000 6.773736 7.580708 2.676033 5.027012 6.254706 3.997036 4.943760 4.404788 5.692917 3.977198 4.521623 6.029483 2.194896 6.468352 4.993771 6.148229 5.385006 1.088105 2.103054 4.543481 5.021884 5.940355 3.147112 3.900343 6.756621 2.562854 3.098501 7.491604 5.120691 5.679037 0.000000 8.350455 9.806072 4.349825 6.959835 8.435084 5.691675 6.603248 6.423329 7.612770 6.276595 6.435510 8.136110 3.487793 8.516483 7.323201 8.365977 7.449287 2.111748 1.085345 5.878980 6.347568 7.580881 5.543458 5.571141 8.856565 4.091991 3.727303 9.464016 7.494290 7.684669 2.449702 0.000000 7.221641 9.571062 3.803172 6.632231 8.449538 4.903591 5.906974 5.809894 6.826173 6.059145 6.452248 7.872552 2.755621 7.873800 7.205295 8.019494 7.651234 2.113608 1.086867 4.763692 5.588819 6.742338 5.576529 5.663271 8.428102 3.474517 2.443123 8.716086 7.630051 8.121819 3.079556 1.851181 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3321602 0.2196737 0.1920559 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= 1.55D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 7.71D-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= 532 532 532 532 532 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30607762659 -1647.30607763 1 1.641966745700e+03 -7.195263092771e+03 2.247118223659e+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= 2.43D+02 6.73D+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= 4.16D+01 8.62D-01. 99 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 3.90D-01 5.25D-02. 99 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 1.91D-03 4.63D-03. 99 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 4.77D-06 1.84D-04. 94 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 1.01D-08 9.70D-06. 43 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 1.71D-11 3.72D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 2.31D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 635 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.204 14.753 222.127 -3.722 -29.083 279.383 351.712 17.438 242.020 -4.020 -38.656 324.708 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT59382.600S Thu Nov 25 21:32:26 2021 -1.37545409e+00 -2.01820448e+00 8.11388978e-01 3.18204110e+02 1.47530033e+01 2.22126615e+02 -3.72233510e+00 -2.90832773e+01 2.79382880e+02 -7.9381 -5.3313 -0.0022 -0.0020 -0.0019 10.3318 23.6491 32.5451 32.6875 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 23.1376 32.4948 32.6397 43.1882 53.5618 71.2342 85.4841 123.0321 148.7561 168.4701 173.5035 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4.066E-6 0.2550972 0.2730126 -1647.033065 -1647.0321208 -1647.1005264 -3.5875288,-1.5126884,5.1002172,-5.7389703,5.4245118,7.4509782 C01 [X(C14H14Cl2N2O1)] 0.0431108 2.2553187 -1.2389731 -0.1882896 0.0405351 -0.2007827 0.0430165 -0.1176389 0.0337777 -0.2018134 0.0378247 -1.0164021 -0.7478674 0.4625586 -0.2221992 0.47514 -0.4170701 0.1524997 -0.214972 0.1430061 -0.2146731 -0.7817036 -0.2742553 -0.0225527 0.0087386 -1.725957 -0.2519344 0.0473019 -0.4350908 -0.6841463 -0.2931805 -0.0958014 0.0061222 -0.185161 -0.4373086 0.3969283 0.0897384 0.5815576 -0.7810854 -0.4348315 -0.0181258 0.0159009 -0.0459571 -0.6941624 0.2378009 0.1122887 0.2565086 -0.6441493 0.5385029 -0.3006135 -0.0555428 -0.3217444 1.1098095 0.2435465 -0.0351601 0.5091727 0.4879409 0.2952024 0.0926195 -0.0580075 0.2949247 0.2653861 -0.2845812 -0.1276267 -0.4153651 0.63301 -0.0071033 0.0133579 -0.0394232 -0.0212904 -0.2140711 -0.0256056 -0.0247487 -0.0844411 -0.4189556 0.1846242 -0.1235312 0.3238446 -0.1314993 0.0480113 -0.0306295 0.2366937 0.0256553 1.4377794 -0.0399398 -0.0492511 0.054702 -0.0668414 -0.0708149 -0.0266179 0.0416595 -0.0170517 0.0545232 -0.1134709 0.0952079 -0.1206897 -0.0311297 -0.146714 0.0221592 -0.1589986 -0.2764844 0.3211309 -0.005649 -0.0298047 0.0144651 0.1408341 0.5430352 -0.4396904 -0.0351578 -0.4469624 0.3492146 0.5612395 0.5303327 0.1030084 0.1610483 1.1306845 0.0042945 0.0285274 0.0315664 0.3882807 -0.3091805 0.1438241 -0.1990783 0.1376945 -0.1867283 0.1004619 -0.1885656 0.0978192 -0.3791671 -0.2982741 0.1174255 -0.0035125 0.1299045 -0.2122565 -0.0006 -0.0156372 0.0158414 -0.0360412 0.9876195 -0.7273868 0.2944599 -0.729819 0.4920565 -0.1716571 0.3286082 -0.2071471 0.325243 -0.1502181 -0.1341189 -0.0671107 -0.1312844 0.1374231 -0.0444782 -0.0937034 0.1330242 0.091017 -0.2552897 -0.1595405 -0.0095143 -0.1529571 0.0918778 0.0172958 -0.0402359 -0.0109906 0.1074794 -0.3599793 -0.0723099 -0.0060476 -0.0437582 -0.1772762 -0.056252 -0.0030171 -0.0501747 0.0948727 -0.0028529 0.0094973 0.0671922 -0.0049417 -0.0456902 0.1145007 -0.0154003 0.0119246 -0.0955997 -0.1168383 0.1105433 -0.0425427 0.0143855 0.0222388 0.0994132 0.0556072 0.0687231 0.0420865 0.1312031 -0.0355042 0.0618551 -0.0093987 -0.0436387 -0.0798437 0.0301185 0.0019423 -0.0226238 0.1184953 0.0504956 0.0348769 0.041232 0.1446704 -0.0387692 0.0321148 -0.051115 0.042488 0.233481 0.0484294 0.0240794 0.0627324 0.0557903 -0.0066794 0.0232956 0.0186382 0.1238204 0.1788511 0.0458956 0.0563418 0.0405482 0.1106288 -0.0133773 0.0577791 -0.0132198 0.0296543 -0.1445557 -0.0200564 -0.0123537 0.1029744 -0.0901104 -0.0400232 -0.0098379 -0.0557614 0.0465925 0.0489029 -0.0231084 -0.0727676 -0.0169124 -0.0783295 0.0655123 0.0029626 0.110967 -0.1502816 0.1217571 0.0537384 0.0228465 0.0523889 0.1431695 -0.0338774 0.0236386 -0.0288583 0.0916887 0.1281911 0.0351296 -0.0503397 0.0461092 0.1521016 0.0173194 -0.047854 0.0136242 0.0116225 0.183199 0.0365867 0.0670723 0.0212251 0.1167159 0.009294 0.0873733 -0.0146334 -0.0344467 0.1695547 0.0904559 0.0144089 0.0396165 0.0363085 0.0637969 -0.0016313 0.0594392 -0.0874641 0.1812825 0.0488911 0.0188239 0.0465089 0.0047485 -0.0615508 0.0316805 -0.1034595 -0.0363097 0.1871177 0.037884 0.0024648 0.0336725 0.0531107 0.0275666 -0.0150278 0.0935204 -0.0770988 251.4558242|-54.8363663|278.7721991|1.753042|-4.3299599|289.485582 -0.000009016 -0.000001219 -0.000003346 0.000000089 -0.000000345 -0.000007812 -0.000005198 -0.000004494 0.000004529 0.000003630 0.000003990 -0.000000083 0.000007259 -0.000001213 0.000011355 -0.000003571 -0.000003059 -0.000002801 0.000001015 -0.000000827 0.000011349 -0.000000671 -0.000000699 -0.000003891 -0.000006185 0.000000068 -0.000003725 -0.000000254 0.000000424 0.000000676 -0.000000821 0.000008230 0.000003246 -0.000000205 -0.000003978 -0.000002351 0.000003837 0.000009505 -0.000001181 -0.000003137 -0.000000860 -0.000000976 0.000000208 0.000001821 -0.000004013 0.000005185 -0.000004475 -0.000006780 0.000001793 -0.000003122 0.000009103 0.000004025 -0.000007289 -0.000003655 0.000002073 0.000000561 -0.000002094 -0.000003577 -0.000000898 -0.000001212 -0.000003994 0.000000538 0.000004159 -0.000006745 -0.000000460 0.000002043 0.000003105 0.000000172 -0.000001244 0.000003811 0.000001483 0.000006923 -0.000001773 -0.000000284 0.000004678 0.000000287 -0.000001333 -0.000003695 -0.000003189 -0.000000530 -0.000001717 -0.000004529 -0.000001108 -0.000007095 0.000003732 0.000001025 -0.000003562 0.000005723 0.000002631 0.000006245 0.000003422 0.000002539 -0.000000082 0.000004263 0.000002010 -0.000001001 -0.000000593 0.000001194 -0.000001992 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 25-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/CONF23/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 CONF23 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 1658.9135079757 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 -0.0384390770 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.408284 0.000000 4.471389 6.746190 0.000000 4.597492 6.539127 2.949184 0.000000 6.016610 6.300488 4.804359 2.222057 0.000000 3.131134 6.080888 1.422098 2.500342 4.455750 0.000000 3.626947 6.755066 2.381921 1.456955 3.621970 1.537468 0.000000 2.755322 4.560197 2.444317 2.953591 4.283450 1.522010 2.527615 0.000000 1.769324 4.008477 3.724444 3.878386 4.988800 2.564050 3.336998 1.396836 0.000000 4.033605 4.017594 2.822656 3.236827 3.972488 2.528534 3.377794 1.398392 2.385427 0.000000 5.834377 7.167024 3.108650 1.380271 2.257405 3.277388 2.536833 3.783426 4.929828 3.652719 0.000000 4.787740 5.985687 4.104373 1.363213 1.319086 3.453300 2.514569 3.364552 3.960656 3.458877 2.203748 0.000000 4.881534 6.978989 1.438950 4.361535 6.114256 2.399898 3.690416 3.072330 4.174585 3.359502 4.469752 5.440149 0.000000 2.702731 2.720176 4.864777 4.812846 5.402379 3.851497 4.560515 2.444797 1.392031 2.783643 5.779392 4.571448 5.208927 0.000000 4.542147 2.731125 4.197905 4.297390 4.457359 3.822197 4.585344 2.438722 2.773617 1.389754 4.711684 4.130099 4.566940 2.425660 0.000000 3.996427 1.762736 5.028780 4.965008 5.145455 4.318267 5.052086 2.797473 2.385520 2.390747 5.663870 4.625991 5.347425 1.389014 1.390153 0.000000 6.561964 7.017955 4.294831 2.192424 1.381101 4.356845 3.612966 4.481335 5.491284 4.059740 1.370513 2.146974 5.588638 6.072538 4.786980 5.744740 0.000000 6.359132 7.867686 2.375495 5.132533 6.675429 3.679484 4.738832 4.312799 5.521092 4.222992 4.835899 6.248541 1.494958 6.439998 5.346079 6.341926 5.883389 0.000000 7.311115 9.108930 3.467600 6.236600 7.868012 4.739795 5.731831 5.522123 6.663501 5.536203 5.892518 7.431106 2.497212 7.628847 6.647133 7.599113 6.995520 1.330889 0.000000 2.710717 6.563881 2.062918 3.403884 5.434895 1.095956 2.130126 2.155980 2.732963 3.375148 4.260131 4.329848 2.561341 4.103893 4.559720 4.827619 5.389964 3.982834 4.842344 0.000000 4.366004 7.817438 2.557394 2.086448 4.264265 2.150987 1.090828 3.458571 4.304968 4.280494 2.772189 3.295028 3.813248 5.587833 5.563644 6.097047 4.008572 4.706417 5.506055 2.463730 0.000000 3.048656 6.691111 3.322485 2.071042 3.906134 2.159475 1.090086 2.808583 3.150592 3.855785 3.370819 2.628864 4.498699 4.339413 4.878721 5.057896 4.233024 5.684743 6.660738 2.409236 1.769667 0.000000 4.891971 4.872321 2.458397 3.112558 3.834059 2.699067 3.451161 2.138303 3.366156 1.082769 3.112372 3.553343 3.053619 3.866396 2.141423 3.373424 3.562027 3.584378 4.914354 3.667420 4.177745 4.179919 0.000000 6.250248 7.844953 2.781106 2.151075 3.317274 3.360185 2.830696 4.151257 5.417811 4.056792 1.076846 3.227470 4.040029 6.378045 5.245121 6.280943 2.244066 4.172749 5.093914 4.252810 2.730267 3.825015 3.344975 0.000000 4.236485 5.650453 4.639074 2.138566 2.143354 3.691967 2.803844 3.404305 3.603634 3.725499 3.232882 1.079515 5.897008 4.109176 4.211881 4.372504 3.200969 6.884075 8.073611 4.396519 3.684899 2.490164 4.104294 4.207193 0.000000 4.576617 6.108549 2.081822 4.687921 6.234750 2.620236 4.091482 2.715996 3.663642 2.862785 4.913125 5.563494 1.098400 4.502278 3.864002 4.562106 5.871423 2.134928 3.179693 2.794675 4.463360 4.769658 2.776529 4.672896 5.910962 0.000000 4.781133 7.621225 2.083357 4.899635 6.845733 2.703327 3.943684 3.586806 4.467232 4.186854 5.162533 6.031358 1.097300 5.607418 5.379953 5.973330 6.376764 2.153697 2.644184 2.404760 3.899977 4.617175 4.039978 4.699953 6.385093 1.777933 0.000000 2.823527 2.865896 5.824257 5.678564 6.209872 4.718766 5.347020 3.421561 2.155782 3.865291 6.734458 5.341315 6.119674 1.081659 3.407908 2.156881 6.997622 7.404301 8.547655 4.806802 6.353837 4.950832 4.948037 7.365101 4.712949 5.397405 6.403116 0.000000 5.624338 2.877029 4.823101 4.892150 4.691982 4.681141 5.387774 3.417368 3.855940 2.153197 5.050348 4.659239 5.137678 3.405719 1.082346 2.154357 4.919628 5.660782 6.951121 5.492468 6.320066 5.775311 2.474595 5.561326 4.869244 4.441498 6.054599 4.302201 0.000000 7.601335 7.604540 5.044612 3.248235 2.154544 5.297837 4.636287 5.396583 6.447887 4.793086 2.205819 3.174230 6.246350 6.942647 5.406132 6.461234 1.079565 6.315904 7.373126 6.347435 4.941456 5.301154 4.159191 2.764711 4.191556 6.539177 7.097910 7.885084 5.339844 0.000000 6.773736 7.580708 2.676033 5.027012 6.254706 3.997036 4.943760 4.404788 5.692917 3.977198 4.521623 6.029483 2.194896 6.468352 4.993771 6.148229 5.385006 1.088105 2.103054 4.543481 5.021884 5.940355 3.147112 3.900343 6.756621 2.562854 3.098501 7.491604 5.120691 5.679037 0.000000 8.350455 9.806072 4.349825 6.959835 8.435084 5.691675 6.603248 6.423329 7.612770 6.276595 6.435510 8.136110 3.487793 8.516483 7.323201 8.365977 7.449287 2.111748 1.085345 5.878980 6.347568 7.580881 5.543458 5.571141 8.856565 4.091991 3.727303 9.464016 7.494290 7.684669 2.449702 0.000000 7.221641 9.571062 3.803172 6.632231 8.449538 4.903591 5.906974 5.809894 6.826173 6.059145 6.452248 7.872552 2.755621 7.873800 7.205295 8.019494 7.651234 2.113608 1.086867 4.763692 5.588819 6.742338 5.576529 5.663271 8.428102 3.474517 2.443123 8.716086 7.630051 8.121819 3.079556 1.851181 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3321602 0.2196737 0.1920559 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= 1.55D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 7.71D-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= 532 532 532 532 532 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30607762639 -1647.30607763 1 1.641966746545e+03 -7.195263094415e+03 2.247118224458e+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. PT676.700S Thu Nov 25 21:32:57 2021 GINC-DEPAZ09 PAULAPLA 25-Nov-2021 0 Wavefunction imazalil CONF23 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3060776 RMSD=5.769e-09 Dipole=0.0431107,2.2553182,-1.2389728 Quadrupole=-3.5875325,-1.5126877,5.1002202,-5.7389612,5.4245103,7.4509757 PG=C01 [X(C14H14Cl2N2O1)] 0 0.6204632409 -0.4048315795 -3.1433817173 0 3.8579552453 -2.3508337428 0.7271809419 0 -1.2205432504 2.0469590697 0.111267072 0 -2.4362597779 -0.6344959039 0.2830783425 0 -2.3654437086 -2.3366734094 1.7096520636 0 -0.947254332 1.0287113959 -0.8431169707 0 -2.1990247912 0.1400673756 -0.9279089716 0 0.2873690461 0.2162122893 -0.4797085822 0 1.0415712929 -0.4807567408 -1.426579698 0 0.6662506347 0.0856456032 0.8600303401 0 -2.9242519855 -0.1611660862 1.4843153776 0 -2.1086107673 -1.9434597377 0.4770095925 0 -0.3389303147 3.181069088 0.0268316572 0 2.1364476802 -1.2668025405 -1.0785452237 0 1.7513864378 -0.691953899 1.2463422156 0 2.4754912864 -1.3595410048 0.2652589071 0 -2.876541112 -1.2239082547 2.3483799005 0 -0.6389210894 4.0894676785 1.1756210636 0 -0.9558991947 5.3755830419 1.0464026962 0 -0.8148417702 1.4836729578 -1.8313460678 0 -3.0649740887 0.7745835609 -1.1213715188 0 -2.0906226082 -0.5587153629 -1.7575111786 0 0.0890374988 0.6071709101 1.6131735886 0 -3.246373878 0.8596647415 1.6015333397 0 -1.6921948218 -2.5484246322 -0.3141715368 0 0.7038711243 2.8405481607 0.0824480746 0 -0.4812992663 3.6899991244 -0.9348274597 0 2.7036917071 -1.7912693435 -1.8356146974 0 2.0227282304 -0.7805854476 2.2903688337 0 -3.1826568646 -1.2534323412 3.3832142584 0 -0.5651012793 3.6362179454 2.1620729984 0 -1.1344928696 6.0056580093 1.9118985944 0 -1.040151358 5.8456268821 0.0700626821 Gaussian 16 25-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/CONF23/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 CONF23 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 1658.9135079757 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 -0.0384390770 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.408284 0.000000 4.471389 6.746190 0.000000 4.597492 6.539127 2.949184 0.000000 6.016610 6.300488 4.804359 2.222057 0.000000 3.131134 6.080888 1.422098 2.500342 4.455750 0.000000 3.626947 6.755066 2.381921 1.456955 3.621970 1.537468 0.000000 2.755322 4.560197 2.444317 2.953591 4.283450 1.522010 2.527615 0.000000 1.769324 4.008477 3.724444 3.878386 4.988800 2.564050 3.336998 1.396836 0.000000 4.033605 4.017594 2.822656 3.236827 3.972488 2.528534 3.377794 1.398392 2.385427 0.000000 5.834377 7.167024 3.108650 1.380271 2.257405 3.277388 2.536833 3.783426 4.929828 3.652719 0.000000 4.787740 5.985687 4.104373 1.363213 1.319086 3.453300 2.514569 3.364552 3.960656 3.458877 2.203748 0.000000 4.881534 6.978989 1.438950 4.361535 6.114256 2.399898 3.690416 3.072330 4.174585 3.359502 4.469752 5.440149 0.000000 2.702731 2.720176 4.864777 4.812846 5.402379 3.851497 4.560515 2.444797 1.392031 2.783643 5.779392 4.571448 5.208927 0.000000 4.542147 2.731125 4.197905 4.297390 4.457359 3.822197 4.585344 2.438722 2.773617 1.389754 4.711684 4.130099 4.566940 2.425660 0.000000 3.996427 1.762736 5.028780 4.965008 5.145455 4.318267 5.052086 2.797473 2.385520 2.390747 5.663870 4.625991 5.347425 1.389014 1.390153 0.000000 6.561964 7.017955 4.294831 2.192424 1.381101 4.356845 3.612966 4.481335 5.491284 4.059740 1.370513 2.146974 5.588638 6.072538 4.786980 5.744740 0.000000 6.359132 7.867686 2.375495 5.132533 6.675429 3.679484 4.738832 4.312799 5.521092 4.222992 4.835899 6.248541 1.494958 6.439998 5.346079 6.341926 5.883389 0.000000 7.311115 9.108930 3.467600 6.236600 7.868012 4.739795 5.731831 5.522123 6.663501 5.536203 5.892518 7.431106 2.497212 7.628847 6.647133 7.599113 6.995520 1.330889 0.000000 2.710717 6.563881 2.062918 3.403884 5.434895 1.095956 2.130126 2.155980 2.732963 3.375148 4.260131 4.329848 2.561341 4.103893 4.559720 4.827619 5.389964 3.982834 4.842344 0.000000 4.366004 7.817438 2.557394 2.086448 4.264265 2.150987 1.090828 3.458571 4.304968 4.280494 2.772189 3.295028 3.813248 5.587833 5.563644 6.097047 4.008572 4.706417 5.506055 2.463730 0.000000 3.048656 6.691111 3.322485 2.071042 3.906134 2.159475 1.090086 2.808583 3.150592 3.855785 3.370819 2.628864 4.498699 4.339413 4.878721 5.057896 4.233024 5.684743 6.660738 2.409236 1.769667 0.000000 4.891971 4.872321 2.458397 3.112558 3.834059 2.699067 3.451161 2.138303 3.366156 1.082769 3.112372 3.553343 3.053619 3.866396 2.141423 3.373424 3.562027 3.584378 4.914354 3.667420 4.177745 4.179919 0.000000 6.250248 7.844953 2.781106 2.151075 3.317274 3.360185 2.830696 4.151257 5.417811 4.056792 1.076846 3.227470 4.040029 6.378045 5.245121 6.280943 2.244066 4.172749 5.093914 4.252810 2.730267 3.825015 3.344975 0.000000 4.236485 5.650453 4.639074 2.138566 2.143354 3.691967 2.803844 3.404305 3.603634 3.725499 3.232882 1.079515 5.897008 4.109176 4.211881 4.372504 3.200969 6.884075 8.073611 4.396519 3.684899 2.490164 4.104294 4.207193 0.000000 4.576617 6.108549 2.081822 4.687921 6.234750 2.620236 4.091482 2.715996 3.663642 2.862785 4.913125 5.563494 1.098400 4.502278 3.864002 4.562106 5.871423 2.134928 3.179693 2.794675 4.463360 4.769658 2.776529 4.672896 5.910962 0.000000 4.781133 7.621225 2.083357 4.899635 6.845733 2.703327 3.943684 3.586806 4.467232 4.186854 5.162533 6.031358 1.097300 5.607418 5.379953 5.973330 6.376764 2.153697 2.644184 2.404760 3.899977 4.617175 4.039978 4.699953 6.385093 1.777933 0.000000 2.823527 2.865896 5.824257 5.678564 6.209872 4.718766 5.347020 3.421561 2.155782 3.865291 6.734458 5.341315 6.119674 1.081659 3.407908 2.156881 6.997622 7.404301 8.547655 4.806802 6.353837 4.950832 4.948037 7.365101 4.712949 5.397405 6.403116 0.000000 5.624338 2.877029 4.823101 4.892150 4.691982 4.681141 5.387774 3.417368 3.855940 2.153197 5.050348 4.659239 5.137678 3.405719 1.082346 2.154357 4.919628 5.660782 6.951121 5.492468 6.320066 5.775311 2.474595 5.561326 4.869244 4.441498 6.054599 4.302201 0.000000 7.601335 7.604540 5.044612 3.248235 2.154544 5.297837 4.636287 5.396583 6.447887 4.793086 2.205819 3.174230 6.246350 6.942647 5.406132 6.461234 1.079565 6.315904 7.373126 6.347435 4.941456 5.301154 4.159191 2.764711 4.191556 6.539177 7.097910 7.885084 5.339844 0.000000 6.773736 7.580708 2.676033 5.027012 6.254706 3.997036 4.943760 4.404788 5.692917 3.977198 4.521623 6.029483 2.194896 6.468352 4.993771 6.148229 5.385006 1.088105 2.103054 4.543481 5.021884 5.940355 3.147112 3.900343 6.756621 2.562854 3.098501 7.491604 5.120691 5.679037 0.000000 8.350455 9.806072 4.349825 6.959835 8.435084 5.691675 6.603248 6.423329 7.612770 6.276595 6.435510 8.136110 3.487793 8.516483 7.323201 8.365977 7.449287 2.111748 1.085345 5.878980 6.347568 7.580881 5.543458 5.571141 8.856565 4.091991 3.727303 9.464016 7.494290 7.684669 2.449702 0.000000 7.221641 9.571062 3.803172 6.632231 8.449538 4.903591 5.906974 5.809894 6.826173 6.059145 6.452248 7.872552 2.755621 7.873800 7.205295 8.019494 7.651234 2.113608 1.086867 4.763692 5.588819 6.742338 5.576529 5.663271 8.428102 3.474517 2.443123 8.716086 7.630051 8.121819 3.079556 1.851181 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3321602 0.2196737 0.1920559 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= 1.55D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 7.71D-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= 532 532 532 532 532 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30607762639 -1647.30607763 1 1.641966746545e+03 -7.195263094415e+03 2.247118224458e+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 4.7647 260.22 0.0008 0.000 77 78 0.70132 -1647.13097921 2 Singlet-A 4.8065 257.95 0.0009 0.000 77 79 0.69678 3 Singlet-A 5.0124 247.35 0.0064 0.000 74 79 -0.13421 75 78 -0.31319 75 79 0.19794 76 78 0.35285 76 79 0.44333 4 Singlet-A 5.4797 226.26 0.1727 0.000 75 78 0.20163 75 79 0.17321 76 78 0.52040 76 79 -0.37011 5 Singlet-A 5.5787 222.24 0.0053 0.000 76 80 0.17463 77 80 0.67659 6 Singlet-A 5.6474 219.54 0.0024 0.000 71 78 0.19044 73 78 0.10527 74 78 0.57558 75 78 0.19496 77 81 -0.24943 7 Singlet-A 5.6537 219.30 0.0006 0.000 74 78 0.22652 76 80 0.11033 77 81 0.61643 77 82 -0.15690 8 Singlet-A 5.6762 218.43 0.0014 0.000 76 80 0.63872 76 81 0.10324 76 82 -0.10049 77 80 -0.16866 77 81 -0.12860 9 Singlet-A 5.7144 216.97 0.0035 0.000 71 79 0.17091 73 79 0.13677 74 79 0.60773 75 79 0.24802 10 Singlet-A 5.7989 213.81 0.0441 0.000 77 81 0.18351 77 82 0.63972 77 84 0.10657 77 86 -0.15110 PT23992.100S Thu Nov 25 21:49:47 2021 GINC-DEPAZ09 PAULAPLA 25-Nov-2021 0 Electronic spectrum imazalil CONF23 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3060776 RMSD=5.237e-09 PG=C01 [X(C14H14Cl2N2O1)] 0 0.6204632409 -0.4048315795 -3.1433817173 0 3.8579552453 -2.3508337428 0.7271809419 0 -1.2205432504 2.0469590697 0.111267072 0 -2.4362597779 -0.6344959039 0.2830783425 0 -2.3654437086 -2.3366734094 1.7096520636 0 -0.947254332 1.0287113959 -0.8431169707 0 -2.1990247912 0.1400673756 -0.9279089716 0 0.2873690461 0.2162122893 -0.4797085822 0 1.0415712929 -0.4807567408 -1.426579698 0 0.6662506347 0.0856456032 0.8600303401 0 -2.9242519855 -0.1611660862 1.4843153776 0 -2.1086107673 -1.9434597377 0.4770095925 0 -0.3389303147 3.181069088 0.0268316572 0 2.1364476802 -1.2668025405 -1.0785452237 0 1.7513864378 -0.691953899 1.2463422156 0 2.4754912864 -1.3595410048 0.2652589071 0 -2.876541112 -1.2239082547 2.3483799005 0 -0.6389210894 4.0894676785 1.1756210636 0 -0.9558991947 5.3755830419 1.0464026962 0 -0.8148417702 1.4836729578 -1.8313460678 0 -3.0649740887 0.7745835609 -1.1213715188 0 -2.0906226082 -0.5587153629 -1.7575111786 0 0.0890374988 0.6071709101 1.6131735886 0 -3.246373878 0.8596647415 1.6015333397 0 -1.6921948218 -2.5484246322 -0.3141715368 0 0.7038711243 2.8405481607 0.0824480746 0 -0.4812992663 3.6899991244 -0.9348274597 0 2.7036917071 -1.7912693435 -1.8356146974 0 2.0227282304 -0.7805854476 2.2903688337 0 -3.1826568646 -1.2534323412 3.3832142584 0 -0.5651012793 3.6362179454 2.1620729984 0 -1.1344928696 6.0056580093 1.9118985944 0 -1.040151358 5.8456268821 0.0700626821 Gaussian 16 25-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/CONF23/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 CONF23 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 1658.9135079757 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 -0.0384390770 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.408284 0.000000 4.471389 6.746190 0.000000 4.597492 6.539127 2.949184 0.000000 6.016610 6.300488 4.804359 2.222057 0.000000 3.131134 6.080888 1.422098 2.500342 4.455750 0.000000 3.626947 6.755066 2.381921 1.456955 3.621970 1.537468 0.000000 2.755322 4.560197 2.444317 2.953591 4.283450 1.522010 2.527615 0.000000 1.769324 4.008477 3.724444 3.878386 4.988800 2.564050 3.336998 1.396836 0.000000 4.033605 4.017594 2.822656 3.236827 3.972488 2.528534 3.377794 1.398392 2.385427 0.000000 5.834377 7.167024 3.108650 1.380271 2.257405 3.277388 2.536833 3.783426 4.929828 3.652719 0.000000 4.787740 5.985687 4.104373 1.363213 1.319086 3.453300 2.514569 3.364552 3.960656 3.458877 2.203748 0.000000 4.881534 6.978989 1.438950 4.361535 6.114256 2.399898 3.690416 3.072330 4.174585 3.359502 4.469752 5.440149 0.000000 2.702731 2.720176 4.864777 4.812846 5.402379 3.851497 4.560515 2.444797 1.392031 2.783643 5.779392 4.571448 5.208927 0.000000 4.542147 2.731125 4.197905 4.297390 4.457359 3.822197 4.585344 2.438722 2.773617 1.389754 4.711684 4.130099 4.566940 2.425660 0.000000 3.996427 1.762736 5.028780 4.965008 5.145455 4.318267 5.052086 2.797473 2.385520 2.390747 5.663870 4.625991 5.347425 1.389014 1.390153 0.000000 6.561964 7.017955 4.294831 2.192424 1.381101 4.356845 3.612966 4.481335 5.491284 4.059740 1.370513 2.146974 5.588638 6.072538 4.786980 5.744740 0.000000 6.359132 7.867686 2.375495 5.132533 6.675429 3.679484 4.738832 4.312799 5.521092 4.222992 4.835899 6.248541 1.494958 6.439998 5.346079 6.341926 5.883389 0.000000 7.311115 9.108930 3.467600 6.236600 7.868012 4.739795 5.731831 5.522123 6.663501 5.536203 5.892518 7.431106 2.497212 7.628847 6.647133 7.599113 6.995520 1.330889 0.000000 2.710717 6.563881 2.062918 3.403884 5.434895 1.095956 2.130126 2.155980 2.732963 3.375148 4.260131 4.329848 2.561341 4.103893 4.559720 4.827619 5.389964 3.982834 4.842344 0.000000 4.366004 7.817438 2.557394 2.086448 4.264265 2.150987 1.090828 3.458571 4.304968 4.280494 2.772189 3.295028 3.813248 5.587833 5.563644 6.097047 4.008572 4.706417 5.506055 2.463730 0.000000 3.048656 6.691111 3.322485 2.071042 3.906134 2.159475 1.090086 2.808583 3.150592 3.855785 3.370819 2.628864 4.498699 4.339413 4.878721 5.057896 4.233024 5.684743 6.660738 2.409236 1.769667 0.000000 4.891971 4.872321 2.458397 3.112558 3.834059 2.699067 3.451161 2.138303 3.366156 1.082769 3.112372 3.553343 3.053619 3.866396 2.141423 3.373424 3.562027 3.584378 4.914354 3.667420 4.177745 4.179919 0.000000 6.250248 7.844953 2.781106 2.151075 3.317274 3.360185 2.830696 4.151257 5.417811 4.056792 1.076846 3.227470 4.040029 6.378045 5.245121 6.280943 2.244066 4.172749 5.093914 4.252810 2.730267 3.825015 3.344975 0.000000 4.236485 5.650453 4.639074 2.138566 2.143354 3.691967 2.803844 3.404305 3.603634 3.725499 3.232882 1.079515 5.897008 4.109176 4.211881 4.372504 3.200969 6.884075 8.073611 4.396519 3.684899 2.490164 4.104294 4.207193 0.000000 4.576617 6.108549 2.081822 4.687921 6.234750 2.620236 4.091482 2.715996 3.663642 2.862785 4.913125 5.563494 1.098400 4.502278 3.864002 4.562106 5.871423 2.134928 3.179693 2.794675 4.463360 4.769658 2.776529 4.672896 5.910962 0.000000 4.781133 7.621225 2.083357 4.899635 6.845733 2.703327 3.943684 3.586806 4.467232 4.186854 5.162533 6.031358 1.097300 5.607418 5.379953 5.973330 6.376764 2.153697 2.644184 2.404760 3.899977 4.617175 4.039978 4.699953 6.385093 1.777933 0.000000 2.823527 2.865896 5.824257 5.678564 6.209872 4.718766 5.347020 3.421561 2.155782 3.865291 6.734458 5.341315 6.119674 1.081659 3.407908 2.156881 6.997622 7.404301 8.547655 4.806802 6.353837 4.950832 4.948037 7.365101 4.712949 5.397405 6.403116 0.000000 5.624338 2.877029 4.823101 4.892150 4.691982 4.681141 5.387774 3.417368 3.855940 2.153197 5.050348 4.659239 5.137678 3.405719 1.082346 2.154357 4.919628 5.660782 6.951121 5.492468 6.320066 5.775311 2.474595 5.561326 4.869244 4.441498 6.054599 4.302201 0.000000 7.601335 7.604540 5.044612 3.248235 2.154544 5.297837 4.636287 5.396583 6.447887 4.793086 2.205819 3.174230 6.246350 6.942647 5.406132 6.461234 1.079565 6.315904 7.373126 6.347435 4.941456 5.301154 4.159191 2.764711 4.191556 6.539177 7.097910 7.885084 5.339844 0.000000 6.773736 7.580708 2.676033 5.027012 6.254706 3.997036 4.943760 4.404788 5.692917 3.977198 4.521623 6.029483 2.194896 6.468352 4.993771 6.148229 5.385006 1.088105 2.103054 4.543481 5.021884 5.940355 3.147112 3.900343 6.756621 2.562854 3.098501 7.491604 5.120691 5.679037 0.000000 8.350455 9.806072 4.349825 6.959835 8.435084 5.691675 6.603248 6.423329 7.612770 6.276595 6.435510 8.136110 3.487793 8.516483 7.323201 8.365977 7.449287 2.111748 1.085345 5.878980 6.347568 7.580881 5.543458 5.571141 8.856565 4.091991 3.727303 9.464016 7.494290 7.684669 2.449702 0.000000 7.221641 9.571062 3.803172 6.632231 8.449538 4.903591 5.906974 5.809894 6.826173 6.059145 6.452248 7.872552 2.755621 7.873800 7.205295 8.019494 7.651234 2.113608 1.086867 4.763692 5.588819 6.742338 5.576529 5.663271 8.428102 3.474517 2.443123 8.716086 7.630051 8.121819 3.079556 1.851181 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3321602 0.2196737 0.1920559 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= 8.20D-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= 984 984 984 984 984 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.31018816462 -1647.36608398407 -0.055895819445 -1647.36601192302 0.000072061049 -1647.36642976948 -0.000417846465 -1647.36646148071 -0.000031711223 -1647.36646454276 -0.000003062052 -1647.36646492300 -0.000000380239 -1647.36646493996 -0.000000016959 -1647.36646494418 -0.000000004225 -1647.36646494429 -0.000000000112 -1647.36646494403 0.000000000259 -1647.36646494420 -0.000000000172 -1647.36646494 12 1.641705350423e+03 -7.195360816078e+03 2.247416954924e+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. PT25811.800S Thu Nov 25 22:07:47 2021 GINC-DEPAZ09 PAULAPLA 25-Nov-2021 0 Single Point imazalil CONF23octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3664649 RMSD=4.793e-09 Dipole=0.0217382,2.2156079,-1.2151068 Quadrupole=-3.4070647,-1.5044567,4.9115214,-5.5776321,5.3391692,7.3585863 PG=C01 [X(C14H14Cl2N2O1)] 0 0.6204632409 -0.4048315795 -3.1433817173 0 3.8579552453 -2.3508337428 0.7271809419 0 -1.2205432504 2.0469590697 0.111267072 0 -2.4362597779 -0.6344959039 0.2830783425 0 -2.3654437086 -2.3366734094 1.7096520636 0 -0.947254332 1.0287113959 -0.8431169707 0 -2.1990247912 0.1400673756 -0.9279089716 0 0.2873690461 0.2162122893 -0.4797085822 0 1.0415712929 -0.4807567408 -1.426579698 0 0.6662506347 0.0856456032 0.8600303401 0 -2.9242519855 -0.1611660862 1.4843153776 0 -2.1086107673 -1.9434597377 0.4770095925 0 -0.3389303147 3.181069088 0.0268316572 0 2.1364476802 -1.2668025405 -1.0785452237 0 1.7513864378 -0.691953899 1.2463422156 0 2.4754912864 -1.3595410048 0.2652589071 0 -2.876541112 -1.2239082547 2.3483799005 0 -0.6389210894 4.0894676785 1.1756210636 0 -0.9558991947 5.3755830419 1.0464026962 0 -0.8148417702 1.4836729578 -1.8313460678 0 -3.0649740887 0.7745835609 -1.1213715188 0 -2.0906226082 -0.5587153629 -1.7575111786 0 0.0890374988 0.6071709101 1.6131735886 0 -3.246373878 0.8596647415 1.6015333397 0 -1.6921948218 -2.5484246322 -0.3141715368 0 0.7038711243 2.8405481607 0.0824480746 0 -0.4812992663 3.6899991244 -0.9348274597 0 2.7036917071 -1.7912693435 -1.8356146974 0 2.0227282304 -0.7805854476 2.2903688337 0 -3.1826568646 -1.2534323412 3.3832142584 0 -0.5651012793 3.6362179454 2.1620729984 0 -1.1344928696 6.0056580093 1.9118985944 0 -1.040151358 5.8456268821 0.0700626821