Gaussian 16 GINC-CIBELES2-325 PAULAPLA Optimization penconazole CONF28 octanol EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 74 74 502 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C13H15Cl2N3)] C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 269.06519999999983 0 1 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2589428/Gau-29120.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2589428/" chk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF28/opt-b #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 penconazole CONF28 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7361 1.7293 1.3336 1.4491 1.3341 1.3088 1.3124 1.3462 1.5387 1.5284 1.5097 1.0929 1.5235 1.0949 1.0935 1.0875 1.0908 1.3949 1.3941 1.5215 1.093 1.0935 1.3868 1.3845 1.0811 1.0918 1.0908 1.0919 1.383 1.0811 1.3837 1.0811 1.0791 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.589 109.7178 128.6553 102.7836 102.499 110.7864 111.9041 105.8984 113.636 106.213 107.8921 116.1612 107.9207 108.0621 109.3703 109.0389 105.7897 112.4643 106.4676 108.9935 113.1257 108.7016 106.8763 121.7472 121.9221 116.302 111.6695 110.1125 110.6038 109.0749 108.9052 106.3157 120.5062 116.7878 122.7058 122.5306 119.9112 117.5581 111.5239 111.3021 111.3612 107.4684 107.5088 107.4627 118.6601 120.4822 120.8577 118.9426 120.0818 120.9754 110.1839 123.278 126.5369 119.238 119.9059 120.8561 114.8155 121.819 123.3653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 178.0847 0.142 -116.4903 7.94 122.8946 61.0296 -174.5401 -59.5855 -0.0804 -179.7 -177.8363 2.5442 -0.1627 179.9542 -0.0181 179.5861 0.117 179.998 -66.0612 57.1157 171.0865 61.8785 -174.9446 -60.9739 179.1898 -57.6333 56.3374 -178.6801 60.6469 -57.8973 54.3288 -66.3442 175.1117 -64.1284 175.1987 56.6545 85.8712 -92.1065 -147.7238 34.2985 -30.2364 151.7858 -179.1053 -57.7735 59.4387 58.4769 179.8087 -62.9791 -56.7655 64.5663 -178.2215 1.163 -178.6676 179.2483 -0.5823 178.48 -1.5868 0.3982 -179.6685 -60.038 179.9535 60.0622 178.0306 58.0221 -61.8692 62.3964 -57.6122 -177.5035 -179.537 0.498 0.2995 -179.6655 0.0609 179.9 -179.8739 -0.0347 -179.8472 0.1953 0.1177 -179.8399 179.6734 -0.3693 -0.1642 179.7931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 520 A 502 A 802 520 1558.3046171737 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= 502 RedAO= T EigKep= 1.29D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 5.41D-07 NBFU= 500 Berny optimization. local minimum Step number 20 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00329 0.00435 0.00479 0.00481 0.00721 0.01593 0.01761 0.02177 0.02227 0.02234 0.02259 0.02265 0.02292 0.02302 0.02324 0.02622 0.02645 0.03421 0.03683 0.04236 0.04489 0.04671 0.04996 0.05056 0.05216 0.05505 0.05556 0.05581 0.05770 0.07009 0.08227 0.08805 0.09691 0.11472 0.12308 0.12660 0.12935 0.15683 0.15993 0.16000 0.16001 0.16019 0.16047 0.16104 0.16605 0.18220 0.19398 0.20162 0.22029 0.22472 0.22804 0.23604 0.24403 0.24694 0.25003 0.25255 0.26670 0.27843 0.29635 0.29966 0.30106 0.30500 0.31646 0.33162 0.34152 0.34265 0.34413 0.34481 0.34595 0.34621 0.34672 0.34713 0.34886 0.35467 0.35727 0.35866 0.35912 0.35995 0.36139 0.36417 0.36955 0.41699 0.43414 0.45253 0.47436 0.48257 0.49016 0.49554 0.53853 0.56472 0.57633 0.67898 -1.95128536e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.34680 3.33313 2.56867 2.76703 2.53954 2.49907 2.50797 2.57022 2.92794 2.90479 2.87101 2.06413 2.89583 2.07249 2.06914 2.05483 2.06350 2.64841 2.64740 2.89235 2.06904 2.07015 2.63096 2.62822 2.04399 2.06993 2.06791 2.06980 2.62324 2.04408 2.62421 2.04543 2.03858 2.03993 2.12247 1.90964 2.25073 1.79585 1.79534 1.93526 1.95408 1.85324 1.98590 1.85080 1.87545 2.02679 1.88222 1.88164 1.90793 1.90199 1.85581 1.96181 1.85203 1.89497 1.97283 1.89990 1.87909 2.12722 2.12836 2.02706 1.95165 1.91394 1.92262 1.90847 1.90571 1.85909 2.10616 2.03027 2.14675 2.13959 2.08621 2.05738 1.94107 1.94217 1.93848 1.88014 1.87882 1.88032 2.06370 2.10673 2.11275 2.07196 2.10354 2.10768 1.92515 2.14702 2.21101 2.07725 2.08866 2.11727 1.99879 2.12737 2.15702 3.11824 0.00255 -2.08357 0.08117 2.09676 1.02660 -3.09185 -1.07626 -0.00290 3.13744 -3.11612 0.02422 -0.00145 3.14016 0.00187 -3.13841 -0.00022 3.14136 -1.14204 1.00505 3.00232 1.09653 -3.03957 -1.04230 3.13833 -0.99776 0.99950 -3.08432 1.10275 -0.98431 0.97762 -1.11849 3.07763 -1.07999 3.10708 1.02003 1.49489 -1.60990 -2.57686 0.60154 -0.53351 2.64489 -3.12215 -1.00214 1.03853 1.02745 -3.13574 -1.09506 -0.99405 1.12595 -3.11656 0.02089 -3.11617 3.12769 -0.00936 3.11401 -0.03159 0.00724 -3.13837 -1.04641 3.14049 1.04572 3.11362 1.01733 -1.07743 1.08582 -1.01047 -3.10523 -3.13272 0.01038 0.00452 -3.13556 -0.00041 3.13849 -3.13805 0.00085 -3.13818 0.00293 0.00190 -3.14017 3.13620 -0.00492 -0.00270 3.13938 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00010 -0.00017 -0.00005 0.00035 0.00018 -0.00006 0.00027 -0.00003 0.00028 -0.00006 -0.00007 0.00004 0.00001 0.00009 -0.00001 -0.00008 0.00012 -0.00002 0.00007 -0.00002 0.00003 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00007 0.00003 0.00008 -0.00000 0.00111 0.00005 -0.00122 0.00004 0.00002 0.00022 -0.00004 0.00027 0.00016 -0.00076 0.00012 0.00003 -0.00022 0.00002 -0.00012 0.00014 0.00017 -0.00033 0.00073 -0.00088 0.00052 -0.00028 0.00020 0.00005 -0.00007 0.00000 -0.00002 -0.00006 -0.00013 0.00003 0.00014 0.00004 0.00023 -0.00010 -0.00013 0.00009 -0.00026 0.00017 -0.00005 0.00002 -0.00008 0.00005 0.00001 0.00005 0.00015 -0.00008 -0.00007 -0.00006 0.00010 -0.00005 -0.00005 -0.00064 0.00068 -0.00006 0.00011 -0.00005 -0.00007 0.00002 0.00005 -0.00203 -0.00001 0.02276 0.02372 0.02391 0.02035 0.02131 0.02150 -0.00025 0.00076 0.00191 0.00292 0.00028 -0.00041 0.00039 -0.00067 -0.00042 0.00027 0.00170 0.00139 0.00148 0.00206 0.00175 0.00184 0.00234 0.00203 0.00213 0.00429 0.00319 0.00279 0.00403 0.00293 0.00253 0.00429 0.00319 0.00279 0.00422 0.00485 0.00462 0.00525 0.00384 0.00447 -0.00232 -0.00234 -0.00240 -0.00195 -0.00197 -0.00204 -0.00217 -0.00219 -0.00225 -0.00010 0.00036 -0.00070 -0.00025 -0.00069 -0.00070 -0.00009 -0.00010 -0.00023 -0.00027 -0.00030 -0.00016 -0.00020 -0.00023 -0.00031 -0.00035 -0.00038 0.00084 0.00086 0.00041 0.00042 0.00025 0.00021 0.00026 0.00021 -0.00032 -0.00023 -0.00034 -0.00025 0.00000 -0.00008 0.00005 -0.00004 0.00001 0.00004 -0.00014 0.00033 -0.00009 -0.00002 0.00005 -0.00026 0.00011 -0.00035 0.00008 0.00007 -0.00003 -0.00002 -0.00012 0.00004 0.00009 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00002 0.00005 0.00006 -0.00000 0.00000 -0.00000 0.00007 0.00003 -0.00007 -0.00003 -0.00011 -0.00002 -0.00124 0.00002 0.00129 0.00004 0.00008 -0.00038 0.00014 -0.00037 -0.00036 0.00114 -0.00010 -0.00013 0.00021 -0.00007 0.00019 -0.00011 -0.00010 0.00024 -0.00100 0.00122 -0.00070 0.00039 -0.00010 -0.00007 0.00005 0.00005 0.00001 0.00001 0.00006 -0.00002 -0.00007 0.00001 -0.00019 0.00015 0.00004 -0.00007 0.00024 -0.00017 0.00005 -0.00003 0.00002 -0.00001 0.00001 -0.00003 -0.00011 0.00010 0.00001 0.00002 -0.00005 0.00004 -0.00009 0.00067 -0.00058 0.00005 -0.00012 0.00008 -0.00005 -0.00000 0.00005 0.00274 0.00008 -0.03261 -0.03402 -0.03407 -0.02941 -0.03083 -0.03088 0.00012 -0.00140 -0.00274 -0.00426 -0.00025 0.00044 -0.00026 0.00133 0.00033 -0.00038 -0.00206 -0.00173 -0.00177 -0.00274 -0.00241 -0.00245 -0.00301 -0.00268 -0.00272 -0.00734 -0.00571 -0.00540 -0.00691 -0.00528 -0.00497 -0.00733 -0.00570 -0.00539 -0.00574 -0.00691 -0.00644 -0.00761 -0.00531 -0.00648 0.00308 0.00306 0.00312 0.00273 0.00272 0.00277 0.00281 0.00279 0.00285 -0.00002 -0.00065 0.00109 0.00045 0.00116 0.00123 0.00006 0.00013 0.00037 0.00037 0.00042 0.00036 0.00036 0.00042 0.00040 0.00041 0.00046 -0.00123 -0.00117 -0.00062 -0.00056 -0.00038 -0.00038 -0.00044 -0.00044 0.00039 0.00028 0.00033 0.00021 0.00008 0.00020 0.00008 0.00020 0.00001 0.00015 -0.00031 0.00028 0.00026 0.00016 -0.00002 0.00001 0.00008 -0.00007 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00013 -0.00003 0.00008 0.00001 0.00001 0.00001 0.00004 0.00004 0.00001 0.00001 0.00001 0.00006 0.00002 -0.00000 -0.00000 -0.00003 -0.00003 -0.00013 0.00007 0.00008 0.00008 0.00010 -0.00016 0.00010 -0.00010 -0.00021 0.00037 0.00002 -0.00010 -0.00000 -0.00005 0.00007 0.00003 0.00007 -0.00009 -0.00027 0.00034 -0.00017 0.00011 0.00010 -0.00001 -0.00002 0.00005 -0.00001 -0.00005 -0.00007 0.00000 0.00007 0.00005 0.00004 0.00005 -0.00009 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00006 0.00003 0.00002 0.00002 0.00003 0.00002 -0.00005 -0.00004 0.00005 -0.00001 -0.00013 0.00003 0.00010 -0.00002 -0.00001 0.00003 -0.00011 0.00002 0.00010 0.00071 0.00006 -0.00985 -0.01031 -0.01016 -0.00907 -0.00952 -0.00938 -0.00013 -0.00063 -0.00083 -0.00134 0.00002 0.00003 0.00013 0.00066 -0.00010 -0.00011 -0.00036 -0.00034 -0.00029 -0.00068 -0.00066 -0.00061 -0.00067 -0.00065 -0.00059 -0.00305 -0.00252 -0.00261 -0.00289 -0.00235 -0.00244 -0.00304 -0.00250 -0.00260 -0.00152 -0.00206 -0.00182 -0.00236 -0.00147 -0.00200 0.00076 0.00072 0.00072 0.00078 0.00074 0.00074 0.00064 0.00061 0.00060 -0.00012 -0.00030 0.00039 0.00021 0.00047 0.00053 -0.00003 0.00003 0.00013 0.00010 0.00012 0.00019 0.00016 0.00018 0.00009 0.00006 0.00008 -0.00039 -0.00031 -0.00022 -0.00013 -0.00012 -0.00017 -0.00018 -0.00023 0.00008 0.00005 -0.00001 -0.00004 0.00009 0.00012 0.00013 0.00016 3.34681 3.33327 2.56836 2.76731 2.53979 2.49923 2.50795 2.57023 2.92802 2.90471 2.87103 2.06413 2.89584 2.07248 2.06912 2.05486 2.06351 2.64854 2.64737 2.89243 2.06905 2.07016 2.63097 2.62827 2.04403 2.06994 2.06792 2.06981 2.62329 2.04409 2.62421 2.04543 2.03854 2.03990 2.12234 1.90971 2.25081 1.79593 1.79544 1.93510 1.95418 1.85314 1.98570 1.85117 1.87546 2.02668 1.88221 1.88159 1.90800 1.90202 1.85588 1.96172 1.85176 1.89531 1.97265 1.90001 1.87919 2.12721 2.12834 2.02711 1.95164 1.91389 1.92255 1.90847 1.90578 1.85914 2.10620 2.03032 2.14666 2.13961 2.08619 2.05738 1.94107 1.94216 1.93843 1.88018 1.87884 1.88034 2.06373 2.10676 2.11270 2.07192 2.10359 2.10767 1.92502 2.14705 2.21111 2.07723 2.08865 2.11730 1.99868 2.12738 2.15712 3.11895 0.00262 -2.09342 0.07086 2.08660 1.01753 -3.10137 -1.08564 -0.00303 3.13681 -3.11696 0.02288 -0.00143 3.14020 0.00200 -3.13776 -0.00031 3.14125 -1.14240 1.00471 3.00203 1.09585 -3.04023 -1.04291 3.13767 -0.99841 0.99891 -3.08738 1.10023 -0.98692 0.97473 -1.12084 3.07519 -1.08303 3.10458 1.01743 1.49337 -1.61196 -2.57869 0.59918 -0.53498 2.64288 -3.12139 -1.00142 1.03925 1.02822 -3.13499 -1.09432 -0.99341 1.12656 -3.11596 0.02078 -3.11647 3.12808 -0.00916 3.11449 -0.03106 0.00721 -3.13834 -1.04628 3.14059 1.04584 3.11381 1.01749 -1.07725 1.08591 -1.01041 -3.10516 -3.13311 0.01007 0.00431 -3.13570 -0.00053 3.13832 -3.13823 0.00062 -3.13811 0.00298 0.00189 -3.14020 3.13628 -0.00480 -0.00256 3.13954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.040007 0.005559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.787616e-08 Optimization completed on the basis of negligible forces. -- 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 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.771 1.7638 1.3593 1.4642 1.3439 1.3224 1.3272 1.3601 1.5494 1.5371 1.5193 1.0923 1.5324 1.0967 1.0949 1.0874 1.092 1.4015 1.4009 1.5306 1.0949 1.0955 1.3922 1.3908 1.0816 1.0954 1.0943 1.0953 1.3882 1.0817 1.3887 1.0824 1.0788 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.6084 109.4144 128.9574 102.8946 102.8653 110.8821 111.9605 106.1828 113.7838 106.0429 107.4551 116.1263 107.8431 107.8098 109.3162 108.9762 106.3302 112.4034 106.1136 108.5739 113.0346 108.856 107.6641 121.8806 121.946 116.1423 111.8214 109.6605 110.1582 109.3473 109.1889 106.5182 120.6739 116.3259 122.9997 122.5894 119.5309 117.8792 111.2153 111.2783 111.0668 107.7242 107.6485 107.7345 118.2412 120.7069 121.0519 118.7145 120.524 120.7613 110.3032 123.0154 126.6814 119.0177 119.6717 121.3106 114.5223 121.8892 123.5884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 178.662 0.1463 -119.3798 4.6504 120.1355 58.8198 -177.1499 -61.6649 -0.1664 179.7621 -178.5407 1.3877 -0.0828 179.9182 0.1073 -179.8179 -0.0125 179.9864 -65.434 57.5852 172.02 62.8265 -174.1543 -59.7194 179.8133 -57.1675 57.2674 -176.7187 63.1828 -56.3969 56.0136 -64.0849 176.3355 -61.8786 178.0229 58.4432 85.6508 -92.2404 -147.6433 34.4656 -30.568 151.5408 -178.8858 -57.4186 59.5035 58.8683 -179.6645 -62.7424 -56.9549 64.5123 -178.5656 1.197 -178.5432 179.2037 -0.5365 178.4199 -1.8102 0.4146 -179.8154 -59.955 179.9367 59.9155 178.3971 58.2888 -61.7324 62.2127 -57.8956 -177.9168 -179.4915 0.5948 0.2592 -179.6546 -0.0234 179.8222 -179.797 0.0486 -179.8045 0.1681 0.1089 -179.9185 179.6908 -0.2817 -0.1544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0376748656 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.342550 0.000000 4.783033 6.672632 0.000000 5.714207 6.495325 1.333638 0.000000 5.581336 7.131788 2.170348 2.236999 0.000000 3.078031 6.042871 2.475592 3.489871 4.279482 0.000000 3.607871 6.749432 3.823824 4.779385 5.761235 1.538667 0.000000 4.468855 6.814697 1.449086 2.429623 3.582035 1.528430 2.524439 0.000000 2.723713 4.533383 2.961142 3.563030 4.404779 1.509730 2.525861 2.542767 0.000000 4.761952 6.753835 4.486444 5.119187 6.574696 2.599174 1.523519 3.147060 3.117558 0.000000 1.736137 3.974757 4.022603 4.646376 5.005399 2.537948 3.337757 3.786243 1.394899 4.083629 0.000000 3.989068 3.981278 3.197370 3.262091 4.612516 2.539392 3.394058 2.966631 1.394079 3.401418 2.369075 0.000000 5.657168 7.829122 5.920825 6.598892 8.018459 3.930663 2.519543 4.521010 4.497190 1.521535 5.248895 4.832567 0.000000 2.665980 2.690678 4.988652 5.330597 5.694449 3.826302 4.566120 4.932541 2.441161 5.042168 1.386765 2.763193 6.154377 0.000000 4.493075 2.700256 4.338498 4.158069 5.347321 3.823700 4.603695 4.322471 2.436458 4.493447 2.757971 1.384548 5.792632 2.406334 0.000000 4.699566 7.048500 1.334101 2.181508 1.312391 3.141875 4.572976 2.508943 3.581497 5.512558 4.279449 4.073484 6.897565 5.227083 5.056630 0.000000 3.957202 1.729336 5.103392 5.108162 5.834855 4.313556 5.074300 5.132149 2.804067 5.199997 2.382348 2.384515 6.382386 1.383021 1.383718 5.549798 0.000000 6.084997 6.770822 2.064974 1.308842 1.346162 4.365913 5.790463 3.460867 4.326271 6.302977 5.146751 4.128795 7.791961 5.707791 4.795070 2.073457 5.537661 0.000000 2.590037 6.467623 2.714280 3.920833 4.119668 1.092926 2.117381 2.112676 2.118403 3.485417 2.647765 3.364635 4.636780 4.015901 4.525511 2.901142 4.769574 4.540074 0.000000 4.231245 7.807402 4.059532 5.133170 5.980061 2.145469 1.094893 2.712438 3.449951 2.150911 4.249250 4.342484 2.744846 5.548267 5.617136 4.714807 6.114106 6.115924 2.397531 0.000000 3.027805 6.599282 4.606855 5.595692 6.359494 2.146289 1.093496 3.451790 2.754594 2.145635 3.100039 3.797029 2.725696 4.278365 4.810923 5.177236 4.997345 6.506064 2.390384 1.745306 0.000000 5.208662 6.819370 2.043538 2.462342 4.183094 2.196475 2.813745 1.087535 2.891553 2.867226 4.267426 2.847033 4.251899 5.261121 4.169913 3.323857 5.204657 3.712725 3.050303 3.093819 3.835323 0.000000 4.965630 7.860625 2.078090 3.144890 3.994118 2.143588 2.726524 1.090762 3.463444 3.471431 4.599877 4.028104 4.615452 5.843989 5.395580 2.831452 6.159840 4.055337 2.396603 2.456536 3.674511 1.749640 0.000000 4.628197 5.816153 4.676443 5.127804 6.656923 2.844971 2.158958 3.533538 2.789482 1.093041 3.656507 2.792919 2.144020 4.371340 3.661945 5.719024 4.359896 6.283565 3.805514 3.059366 2.510098 3.179145 4.124534 0.000000 5.507017 7.177266 4.165329 4.646834 6.323393 2.865067 2.165504 2.839961 3.500802 1.093511 4.690555 3.523247 2.142195 5.640019 4.693266 5.330323 5.625992 5.907344 3.828508 2.512676 3.059679 2.254160 3.106971 1.749876 0.000000 4.868201 4.814604 2.965468 2.813581 4.605540 2.753238 3.498569 2.657507 2.148296 3.233451 3.360676 1.081058 4.692222 3.843828 2.114385 4.091963 3.351185 3.898275 3.719022 4.316577 4.156545 2.176554 3.690655 2.758749 3.020137 0.000000 6.110700 8.776671 6.112233 6.890993 8.215202 4.244971 2.788076 4.665525 5.107115 2.173940 5.903546 5.565578 1.091788 6.942329 6.647980 7.032283 7.259667 8.070494 4.814187 2.563321 3.084066 4.472081 4.500231 3.064488 2.511988 5.352918 0.000000 6.554414 8.082410 6.558245 7.067508 8.687351 4.757143 3.473864 5.195929 5.161492 2.170469 5.961532 5.234748 1.090842 6.720528 6.069426 7.639959 6.757337 8.314775 5.570346 3.749010 3.732795 4.724805 5.352347 2.482698 2.477764 4.975072 1.759815 0.000000 5.331445 7.694735 6.474505 7.225735 8.477726 4.233511 2.785853 5.121075 4.646267 2.171978 5.117184 5.130251 1.091866 5.951855 5.958203 7.335230 6.322026 8.351745 4.799569 3.108267 2.540823 5.004938 5.260830 2.508553 3.061889 5.206681 1.761095 1.759813 0.000000 2.787056 2.842201 5.893918 6.285300 6.395776 4.685397 5.347750 5.874766 3.415068 5.912723 2.147755 3.844242 6.903970 1.081080 3.388915 5.968527 2.148310 6.541528 4.701118 6.287214 4.890935 6.281541 6.727108 5.260084 6.596798 4.924908 7.682518 7.498970 6.564405 0.000000 5.574129 2.860139 4.891339 4.435687 5.837244 4.680552 5.403564 4.943764 3.408370 5.061855 3.838981 2.141538 6.320247 3.389575 1.081072 5.700317 2.150159 5.070311 5.463208 6.393892 5.703811 4.594400 6.021516 4.183662 5.105892 2.426679 7.202156 6.432501 6.573324 4.287958 0.000000 4.312957 7.491495 2.126967 3.209521 2.138439 3.154951 4.466339 2.840971 3.809359 5.636011 4.307736 4.611426 6.904742 5.384023 5.632976 1.079059 5.952640 3.130966 2.559529 4.468027 4.935857 3.839195 2.900761 5.949455 5.591125 4.759993 6.948467 7.755910 7.244974 6.007891 6.401098 0.000000 6.968876 6.974982 3.104594 2.089663 2.138760 5.353641 6.760832 4.446231 5.155989 7.153864 5.923936 4.748370 8.652784 6.297373 5.188956 3.115751 5.950059 1.079059 5.580126 7.130670 7.477786 4.547384 5.061160 7.048259 6.707620 4.474704 8.976274 9.096965 9.234836 7.106471 5.274107 4.144096 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3397279 0.2689689 0.2061542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.401457 0.000000 4.825862 6.760778 0.000000 5.807785 6.637101 1.359279 0.000000 5.629799 7.259961 2.192043 2.256506 0.000000 3.116258 6.095588 2.494492 3.550402 4.319246 0.000000 3.643316 6.806771 3.853617 4.853701 5.807657 1.549398 0.000000 4.514234 6.875214 1.464249 2.465353 3.620081 1.537146 2.541910 0.000000 2.762830 4.576593 2.999012 3.652414 4.469218 1.519271 2.543505 2.560200 0.000000 4.816651 6.826347 4.528508 5.207998 6.640597 2.615334 1.532409 3.161826 3.147201 0.000000 1.771048 4.011434 4.058528 4.735061 5.065580 2.553709 3.358729 3.809679 1.401478 4.120303 0.000000 4.033908 4.019959 3.254074 3.374972 4.703593 2.554054 3.417162 2.988554 1.400944 3.434359 2.378430 0.000000 5.710133 7.899455 5.971294 6.695312 8.089243 3.956650 2.536651 4.549034 4.531275 1.530568 5.287879 4.869275 0.000000 2.694798 2.722759 5.038382 5.436508 5.774205 3.848864 4.592936 4.963987 2.455170 5.087057 1.392243 2.778480 6.199064 0.000000 4.538663 2.732117 4.401588 4.278970 5.452462 3.844604 4.631948 4.350594 2.448644 4.534059 2.768899 1.390795 5.834920 2.420528 0.000000 4.715654 7.130122 1.343866 2.206352 1.327161 3.155179 4.592612 2.534645 3.610399 5.548747 4.301383 4.125962 6.939713 5.263714 5.116839 0.000000 3.991492 1.763815 5.158583 5.221575 5.930412 4.331791 5.098336 5.159031 2.812797 5.240497 2.386278 2.391348 6.423191 1.388158 1.388672 5.598080 0.000000 6.175549 6.935029 2.097332 1.322450 1.360102 4.430011 5.866146 3.506608 4.422548 6.397813 5.242701 4.253298 7.893322 5.826159 4.936474 2.101207 5.671195 0.000000 2.619348 6.512646 2.709407 3.954104 4.129871 1.092289 2.130041 2.117528 2.120573 3.503395 2.657010 3.372770 4.666585 4.030666 4.539335 2.886767 4.780341 4.573942 0.000000 4.254698 7.865225 4.081264 5.192853 6.011015 2.155167 1.096713 2.732446 3.467281 2.159372 4.266977 4.369135 2.764305 5.572363 5.648318 4.725345 6.138318 6.173840 2.407959 0.000000 3.053208 6.635626 4.632265 5.667627 6.400504 2.153443 1.094944 3.468477 2.757776 2.153696 3.106863 3.802852 2.743232 4.287311 4.819851 5.189959 5.001886 6.578921 2.407288 1.754129 0.000000 5.247642 6.849638 2.051874 2.482629 4.211717 2.203001 2.848614 1.087367 2.889705 2.900356 4.272575 2.840498 4.304817 5.269870 4.167825 3.343831 5.203875 3.745115 3.054643 3.144370 3.861894 0.000000 5.016125 7.923414 2.086858 3.160322 4.028156 2.154097 2.733614 1.091956 3.483067 3.464192 4.628979 4.048414 4.622570 5.879773 5.423040 2.862930 6.188646 4.085361 2.416380 2.467552 3.690613 1.759349 0.000000 4.685822 5.884867 4.712220 5.215730 6.723526 2.850559 2.162418 3.535119 2.808925 1.094889 3.689620 2.811319 2.156800 4.415002 3.692867 5.750633 4.396553 6.381270 3.815186 3.064660 2.511909 3.182695 4.109211 0.000000 5.558664 7.261705 4.202252 4.727381 6.384777 2.874061 2.169185 2.844659 3.531448 1.095477 4.727473 3.565434 2.155208 5.689984 4.745846 5.364203 5.676179 5.994827 3.835268 2.513754 3.064847 2.289156 3.080018 1.755247 0.000000 4.910020 4.856013 3.020355 2.923631 4.694495 2.760202 3.516611 2.671353 2.150894 3.258725 3.368544 1.081633 4.724828 3.859835 2.123940 4.145927 3.361412 4.017813 3.720768 4.341243 4.159354 2.163335 3.699988 2.764277 3.058856 0.000000 6.152033 8.847097 6.157162 6.977686 8.274533 4.268333 2.800845 4.694482 5.139210 2.180788 5.937504 5.604652 1.095361 6.982526 6.692392 7.067483 7.299150 8.159205 4.839978 2.578897 3.099459 4.536411 4.508083 3.075952 2.521613 5.390907 0.000000 6.615107 8.159602 6.611877 7.167264 8.765179 4.783939 3.493043 5.221711 5.198826 2.180766 6.005991 5.274241 1.094291 6.772763 6.116567 7.687602 6.805535 8.422507 5.600577 3.770298 3.752471 4.773608 5.353829 2.499112 2.494519 5.009834 1.768364 0.000000 5.374442 7.746961 6.519306 7.319438 8.541975 4.254411 2.798259 5.146275 4.669475 2.178877 5.145139 5.153107 1.095291 5.982233 5.984512 7.369173 6.346869 8.449486 4.827431 3.125727 2.554109 5.049403 5.271941 2.518366 3.073570 5.225994 1.768317 1.768423 0.000000 2.808070 2.868556 5.939844 6.385996 6.468591 4.708980 5.374859 5.906710 3.430065 5.958600 2.155550 3.860136 6.949501 1.081679 3.403260 5.999212 2.155469 6.653390 4.718296 6.310232 4.902347 6.291779 6.765045 5.307019 6.646536 4.941513 7.721941 7.552972 6.596794 0.000000 5.620968 2.879149 4.964328 4.565025 5.955288 4.706513 5.437559 4.978319 3.424527 5.107666 3.851286 2.152921 6.367857 3.401914 1.082397 5.772817 2.153496 5.224262 5.481305 6.432980 5.716786 4.599143 6.053983 4.217430 5.168552 2.446440 7.254678 6.485226 6.602942 4.299394 0.000000 4.279937 7.528016 2.132961 3.234497 2.153043 3.142409 4.457975 2.861977 3.800467 5.643949 4.285838 4.627207 6.918621 5.373770 5.652588 1.078770 5.955774 3.158146 2.521220 4.457990 4.917097 3.858014 2.946710 5.948632 5.601158 4.783325 6.959694 7.775209 7.247343 5.991202 6.434525 0.000000 7.074313 7.179326 3.138032 2.102966 2.153988 5.425115 6.846293 4.493050 5.267070 7.262958 6.038746 4.894211 8.768711 6.443056 5.363705 3.144006 6.118647 1.079485 5.619358 7.194610 7.561822 4.582020 5.087837 7.165432 6.808957 4.614679 9.076251 9.221957 9.348302 7.246522 5.468574 4.172024 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3338495 0.2618702 0.2014040 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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1540.7062840111 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 -0.0370394374 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 520 A 502 A 502 802 520 74 74 1543.7770546005 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 -0.0373998783 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 520 A 502 A 502 802 520 74 74 1542.9315733350 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 -0.0372827525 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 520 A 502 A 502 802 520 74 74 1542.7261310571 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 -0.0372611551 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 520 A 502 A 502 802 520 74 74 1543.0049817883 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 -0.0372916397 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 520 A 502 A 502 802 520 74 74 1543.0526681013 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 -0.0372932248 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 520 A 502 A 502 802 520 74 74 1543.0250743427 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 -0.0372902286 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 520 A 502 A 502 802 520 74 74 1543.1374607704 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 -0.0373136574 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 520 A 502 A 502 802 520 74 74 1543.0560037345 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 -0.0372987491 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 520 A 502 A 502 802 520 74 74 1542.9952031849 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 -0.0372905375 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 520 A 502 A 502 802 520 74 74 1543.0006122086 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 -0.0372933125 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 520 A 502 A 502 802 520 74 74 1543.0291593244 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 -0.0372953913 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 520 A 502 A 502 802 520 74 74 1543.0511958023 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 -0.0373008033 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 520 A 502 A 502 802 520 74 74 1543.0976876196 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 -0.0373068770 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 520 A 502 A 502 802 520 74 74 1543.0511827979 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 -0.0372985731 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 520 A 502 A 502 802 520 74 74 1543.1243717994 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 -0.0373099389 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 520 A 502 A 502 802 520 74 74 1543.1821045724 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 -0.0373177330 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 520 A 502 A 502 802 520 74 74 1543.0463023599 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 -0.0372978828 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 520 A 502 A 502 802 520 74 74 1543.1783239591 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 -0.0373175730 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= 502 RedAO= T EigKep= 1.43D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 5.76D-07 NBFU= 500 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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1588.86475324877 -1589.05634449933 -0.191591250563 -1589.32391925001 -0.267574750673 -1589.33514464689 -0.011225396889 -1589.34521561568 -0.010070968784 -1589.34554174074 -0.000326125063 -1589.34558629547 -0.000044554732 -1589.34558977665 -0.000003481175 -1589.34559001288 -0.000000236228 -1589.34559004310 -0.000000030227 -1589.34559004602 -0.000000002918 -1589.34559004661 -0.000000000589 -1589.34559004668 -0.000000000069 -1589.34559004656 0.000000000114 -1589.34559004678 -0.000000000216 -1589.34559005 15 1.584736321707e+03 -6.857157232183e+03 2.124814745260e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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. -1.07389287e+00 1.81933102e+00 -2.99757124e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005227536 -0.000430112 0.014415473 0.014817980 0.004198349 -0.001096153 -0.009093989 0.006265984 0.005972985 0.003557181 0.005875470 -0.017720879 0.006304176 -0.013065657 0.005488261 -0.001390860 -0.001052696 0.002629538 -0.002212594 0.001054720 0.002582621 -0.006864406 0.004217104 -0.002608942 -0.001285202 -0.000969481 -0.000893398 0.000813780 0.000990379 -0.002600114 0.003122980 0.000281095 -0.006030577 -0.001660262 -0.000266352 -0.004707931 -0.001773515 0.002983669 -0.000442164 0.002692545 0.001103050 0.004152530 0.000844279 -0.000028556 -0.004890889 -0.008132803 0.001373471 0.014517815 -0.007557272 -0.002059266 0.000493517 0.012043894 -0.010183290 -0.008944042 0.000743462 -0.000685484 -0.000539911 -0.001462985 -0.000514877 -0.000193034 0.000753356 0.000783258 0.000687311 0.000931231 0.000088963 -0.000096549 -0.000903344 -0.000890019 0.000525494 0.001427881 -0.000155256 0.000245376 -0.000218500 -0.001263986 -0.000797493 -0.000678178 -0.000169205 0.000209609 -0.002214742 -0.001043160 0.000430279 0.000068418 0.001434749 -0.002030233 0.000794057 0.001050403 0.002024132 0.000414199 0.000124101 0.000476015 0.001118862 0.000242507 -0.000708451 -0.000100889 0.000941693 -0.000098257 0.000328797 -0.000231566 -0.000451938 0.017720879 0.004689348 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1589.34758006217 -1589.34855458007 -0.000974517900 -1589.34856594484 -0.000011364771 -1589.34856716834 -0.000001223498 -1589.34856832046 -0.000001152117 -1589.34856836933 -0.000000048871 -1589.34856837784 -0.000000008507 -1589.34856837829 -0.000000000453 -1589.34856837833 -0.000000000041 -1589.34856837826 0.000000000074 -1589.34856838 10 1.584185152477e+03 -6.826440287235e+03 2.109771529280e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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) PT98244.500S Tue Jul 27 23:28:39 2021 -9.96895061e-01 1.88717687e+00 -3.48894940e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1589.3485684 7.496E-9 2.415E-6 6.9994578,-10.8483978,3.84894,0.6007058,-1.2920404,-1.7650811 C01 [X(C13H15Cl2N3)] -1.8233133 1.1449109 -0.2041368 -0.000002860 -0.000002138 0.000001738 0.000000069 0.000004866 0.000003558 0.000002240 0.000002624 -0.000006004 0.000001481 0.000003163 0.000000152 0.000005822 -0.000002653 -0.000002493 -0.000002712 0.000000262 -0.000001612 0.000001146 -0.000003137 -0.000002328 0.000004033 -0.000003146 -0.000001829 0.000001281 0.000001067 0.000005723 -0.000002537 -0.000001333 0.000002438 -0.000001139 0.000000684 -0.000002806 0.000000799 0.000002059 -0.000001390 -0.000002051 -0.000003672 0.000001187 -0.000000433 0.000001578 0.000001017 0.000000089 0.000002853 0.000002435 0.000000440 0.000000629 0.000001037 -0.000003337 0.000001800 0.000003325 0.000004910 0.000000511 -0.000005039 -0.000000524 -0.000002760 -0.000000558 -0.000001702 -0.000002869 -0.000000298 -0.000002200 -0.000002129 0.000000950 0.000000119 0.000001050 -0.000001593 0.000000609 -0.000001567 -0.000002288 -0.000000995 0.000000043 0.000001140 0.000000214 -0.000001503 -0.000000868 0.000000895 0.000002159 0.000000775 -0.000002792 -0.000002872 0.000000297 -0.000002537 -0.000000844 0.000001313 -0.000003653 -0.000001948 0.000002074 -0.000002222 0.000001069 0.000002652 -0.000000096 0.000004208 0.000001730 0.000002832 -0.000000793 -0.000002066 0.000004808 0.000002738 -0.000002365 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-325 PAULAPLA Optimization penconazole CONF28 octanol EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization penconazole CONF28 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF28/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 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.771 1.7638 1.3593 1.4642 1.3439 1.3224 1.3272 1.3601 1.5494 1.5371 1.5193 1.0923 1.5324 1.0967 1.0949 1.0874 1.092 1.4015 1.4009 1.5306 1.0949 1.0955 1.3922 1.3908 1.0816 1.0954 1.0943 1.0953 1.3882 1.0817 1.3887 1.0824 1.0788 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.6084 109.4144 128.9574 102.8946 102.8653 110.8821 111.9605 106.1828 113.7838 106.0429 107.4551 116.1263 107.8431 107.8098 109.3162 108.9762 106.3302 112.4034 106.1136 108.5739 113.0346 108.856 107.6641 121.8806 121.946 116.1423 111.8214 109.6605 110.1582 109.3473 109.1889 106.5182 120.6739 116.3259 122.9997 122.5894 119.5309 117.8792 111.2153 111.2783 111.0668 107.7242 107.6485 107.7345 118.2412 120.7069 121.0519 118.7145 120.524 120.7613 110.3032 123.0154 126.6814 119.0177 119.6717 121.3106 114.5223 121.8892 123.5884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 178.662 0.1463 -119.3798 4.6504 120.1355 58.8198 -177.1499 -61.6649 -0.1664 179.7621 -178.5407 1.3877 -0.0828 179.9182 0.1073 -179.8179 -0.0125 179.9864 -65.434 57.5852 172.02 62.8265 -174.1543 -59.7194 179.8133 -57.1675 57.2674 -176.7187 63.1828 -56.3969 56.0136 -64.0849 176.3355 -61.8786 178.0229 58.4432 85.6508 -92.2404 -147.6433 34.4656 -30.568 151.5408 -178.8858 -57.4186 59.5035 58.8683 -179.6645 -62.7424 -56.9549 64.5123 -178.5656 1.197 -178.5432 179.2037 -0.5365 178.4199 -1.8102 0.4146 -179.8154 -59.955 179.9367 59.9155 178.3971 58.2888 -61.7324 62.2127 -57.8956 -177.9168 -179.4915 0.5948 0.2592 -179.6546 -0.0234 179.8222 -179.797 0.0486 -179.8045 0.1681 0.1089 -179.9185 179.6908 -0.2817 -0.1544 179.8731 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00194 0.00277 0.00284 0.00407 0.00551 0.00793 0.01421 0.01661 0.01712 0.02029 0.02226 0.02299 0.02469 0.02678 0.02899 0.03080 0.03573 0.03631 0.03764 0.03870 0.03934 0.04317 0.04452 0.04518 0.04559 0.04799 0.05004 0.05463 0.05808 0.07177 0.07307 0.07603 0.08360 0.10015 0.10966 0.11378 0.11742 0.11972 0.12046 0.12339 0.12690 0.12803 0.13863 0.14834 0.15369 0.15839 0.17561 0.17618 0.18238 0.18626 0.19565 0.20354 0.20712 0.22366 0.23179 0.23440 0.24347 0.24733 0.25251 0.25439 0.27118 0.27864 0.29284 0.30874 0.32196 0.32265 0.32507 0.32706 0.32772 0.32887 0.33035 0.33499 0.33747 0.33990 0.34042 0.35057 0.35643 0.36174 0.36359 0.36819 0.36898 0.37114 0.37416 0.40396 0.41717 0.44440 0.44484 0.46421 0.48730 0.49718 0.50603 0.55461 Angle between quadratic step and forces= 77.74 degrees. 1 2 3 0.00274994 0.00000709 0.00000000 0.00000517 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.34680 3.33313 2.56867 2.76703 2.53954 2.49907 2.50797 2.57022 2.92794 2.90479 2.87101 2.06413 2.89583 2.07249 2.06914 2.05483 2.06350 2.64841 2.64740 2.89235 2.06904 2.07015 2.63096 2.62822 2.04399 2.06993 2.06791 2.06980 2.62324 2.04408 2.62421 2.04543 2.03858 2.03993 2.12247 1.90964 2.25073 1.79585 1.79534 1.93526 1.95408 1.85324 1.98590 1.85080 1.87545 2.02679 1.88222 1.88164 1.90793 1.90199 1.85581 1.96181 1.85203 1.89497 1.97283 1.89990 1.87909 2.12722 2.12836 2.02706 1.95165 1.91394 1.92262 1.90847 1.90571 1.85909 2.10616 2.03027 2.14675 2.13959 2.08621 2.05738 1.94107 1.94217 1.93848 1.88014 1.87882 1.88032 2.06370 2.10673 2.11275 2.07196 2.10354 2.10768 1.92515 2.14702 2.21101 2.07725 2.08866 2.11727 1.99879 2.12737 2.15702 3.11824 0.00255 -2.08357 0.08117 2.09676 1.02660 -3.09185 -1.07626 -0.00290 3.13744 -3.11612 0.02422 -0.00145 3.14016 0.00187 -3.13841 -0.00022 3.14136 -1.14204 1.00505 3.00232 1.09653 -3.03957 -1.04230 3.13833 -0.99776 0.99950 -3.08432 1.10275 -0.98431 0.97762 -1.11849 3.07763 -1.07999 3.10708 1.02003 1.49489 -1.60990 -2.57686 0.60154 -0.53351 2.64489 -3.12215 -1.00214 1.03853 1.02745 -3.13574 -1.09506 -0.99405 1.12595 -3.11656 0.02089 -3.11617 3.12769 -0.00936 3.11401 -0.03159 0.00724 -3.13837 -1.04641 3.14049 1.04572 3.11362 1.01733 -1.07743 1.08582 -1.01047 -3.10523 -3.13272 0.01038 0.00452 -3.13556 -0.00041 3.13849 -3.13805 0.00085 -3.13818 0.00293 0.00190 -3.14017 3.13620 -0.00492 -0.00270 3.13938 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00004 0.00000 0.00001 0.00003 -0.00002 -0.00000 -0.00004 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00015 -0.00000 0.00017 0.00001 0.00001 -0.00005 0.00003 -0.00006 -0.00007 0.00017 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00010 0.00019 -0.00008 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00006 -0.00005 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00049 -0.00001 -0.00540 -0.00556 -0.00556 -0.00479 -0.00495 -0.00495 0.00003 -0.00028 -0.00052 -0.00083 -0.00001 0.00008 -0.00004 0.00029 0.00003 -0.00006 -0.00033 -0.00028 -0.00029 -0.00044 -0.00039 -0.00040 -0.00047 -0.00042 -0.00043 -0.00115 -0.00098 -0.00090 -0.00110 -0.00092 -0.00085 -0.00115 -0.00098 -0.00090 -0.00068 -0.00088 -0.00078 -0.00098 -0.00063 -0.00082 0.00017 0.00017 0.00017 0.00013 0.00012 0.00012 0.00014 0.00013 0.00014 -0.00002 -0.00012 0.00016 0.00006 0.00016 0.00020 -0.00002 0.00002 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00015 -0.00012 -0.00005 -0.00003 -0.00003 -0.00001 -0.00006 -0.00005 0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00004 0.00002 0.00002 0.00000 -0.00000 -0.00002 0.00004 0.00000 0.00001 0.00003 -0.00002 -0.00000 -0.00004 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00015 -0.00000 0.00017 0.00001 0.00001 -0.00005 0.00003 -0.00006 -0.00007 0.00017 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00010 0.00019 -0.00008 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00006 -0.00005 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00049 -0.00001 -0.00540 -0.00556 -0.00556 -0.00479 -0.00495 -0.00495 0.00003 -0.00028 -0.00052 -0.00083 -0.00001 0.00008 -0.00004 0.00029 0.00003 -0.00006 -0.00033 -0.00028 -0.00029 -0.00044 -0.00039 -0.00040 -0.00047 -0.00042 -0.00043 -0.00115 -0.00098 -0.00090 -0.00110 -0.00092 -0.00085 -0.00115 -0.00098 -0.00090 -0.00068 -0.00088 -0.00078 -0.00098 -0.00063 -0.00082 0.00017 0.00017 0.00017 0.00013 0.00012 0.00012 0.00014 0.00013 0.00014 -0.00002 -0.00012 0.00016 0.00006 0.00016 0.00020 -0.00002 0.00002 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00015 -0.00012 -0.00005 -0.00003 -0.00003 -0.00001 -0.00006 -0.00005 0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00004 0.00002 0.00002 3.34680 3.33313 2.56865 2.76707 2.53954 2.49908 2.50800 2.57020 2.92794 2.90474 2.87103 2.06414 2.89583 2.07249 2.06913 2.05483 2.06352 2.64840 2.64741 2.89235 2.06905 2.07015 2.63095 2.62822 2.04400 2.06993 2.06791 2.06980 2.62324 2.04408 2.62421 2.04543 2.03857 2.03993 2.12231 1.90964 2.25090 1.79586 1.79535 1.93521 1.95411 1.85318 1.98584 1.85096 1.87543 2.02678 1.88224 1.88163 1.90796 1.90197 1.85580 1.96182 1.85193 1.89516 1.97274 1.89992 1.87906 2.12721 2.12837 2.02707 1.95165 1.91392 1.92264 1.90848 1.90570 1.85909 2.10614 2.03029 2.14675 2.13958 2.08625 2.05735 1.94108 1.94217 1.93849 1.88014 1.87882 1.88032 2.06370 2.10673 2.11275 2.07196 2.10353 2.10768 1.92514 2.14709 2.21095 2.07725 2.08866 2.11727 1.99878 2.12738 2.15703 3.11873 0.00254 -2.08897 0.07561 2.09120 1.02181 -3.09680 -1.08120 -0.00287 3.13716 -3.11664 0.02339 -0.00146 3.14024 0.00184 -3.13812 -0.00019 3.14130 -1.14237 1.00477 3.00202 1.09609 -3.03995 -1.04270 3.13786 -0.99818 0.99907 -3.08548 1.10177 -0.98521 0.97652 -1.11942 3.07679 -1.08114 3.10611 1.01913 1.49420 -1.61077 -2.57765 0.60056 -0.53414 2.64407 -3.12197 -1.00198 1.03870 1.02757 -3.13561 -1.09494 -0.99391 1.12609 -3.11642 0.02087 -3.11629 3.12785 -0.00930 3.11418 -0.03139 0.00722 -3.13835 -1.04646 3.14043 1.04567 3.11358 1.01730 -1.07746 1.08578 -1.01050 -3.10526 -3.13286 0.01026 0.00447 -3.13559 -0.00044 3.13848 -3.13811 0.00080 -3.13818 0.00293 0.00188 -3.14019 3.13623 -0.00488 -0.00268 3.13940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.020091 0.002749 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.510529e-08 Optimization completed on the basis of negligible forces. -- 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 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.771 1.7638 1.3593 1.4642 1.3439 1.3224 1.3272 1.3601 1.5494 1.5371 1.5193 1.0923 1.5324 1.0967 1.0949 1.0874 1.092 1.4015 1.4009 1.5306 1.0949 1.0955 1.3922 1.3908 1.0816 1.0954 1.0943 1.0953 1.3882 1.0817 1.3887 1.0824 1.0788 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.6084 109.4144 128.9574 102.8946 102.8653 110.8821 111.9605 106.1828 113.7838 106.0429 107.4551 116.1263 107.8431 107.8098 109.3162 108.9762 106.3302 112.4034 106.1136 108.5739 113.0346 108.856 107.6641 121.8806 121.946 116.1423 111.8214 109.6605 110.1582 109.3473 109.1889 106.5182 120.6739 116.3259 122.9997 122.5894 119.5309 117.8792 111.2153 111.2783 111.0668 107.7242 107.6485 107.7345 118.2412 120.7069 121.0519 118.7145 120.524 120.7613 110.3032 123.0154 126.6814 119.0177 119.6717 121.3106 114.5223 121.8892 123.5884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 178.662 0.1463 -119.3798 4.6504 120.1355 58.8198 -177.1499 -61.6649 -0.1664 179.7621 -178.5407 1.3877 -0.0828 179.9182 0.1073 -179.8179 -0.0125 179.9864 -65.434 57.5852 172.02 62.8265 -174.1543 -59.7194 179.8133 -57.1675 57.2674 -176.7187 63.1828 -56.3969 56.0136 -64.0849 176.3355 -61.8786 178.0229 58.4432 85.6508 -92.2404 -147.6433 34.4656 -30.568 151.5408 -178.8858 -57.4186 59.5035 58.8683 -179.6645 -62.7424 -56.9549 64.5123 -178.5656 1.197 -178.5432 179.2037 -0.5365 178.4199 -1.8102 0.4146 -179.8154 -59.955 179.9367 59.9155 178.3971 58.2888 -61.7324 62.2127 -57.8956 -177.9168 -179.4915 0.5948 0.2592 -179.6546 -0.0234 179.8222 -179.797 0.0486 -179.8045 0.1681 0.1089 -179.9185 179.6908 -0.2817 -0.1544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1543.1783239591 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 -0.0373175730 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.401457 0.000000 4.825862 6.760778 0.000000 5.807785 6.637101 1.359279 0.000000 5.629799 7.259961 2.192043 2.256506 0.000000 3.116258 6.095588 2.494492 3.550402 4.319246 0.000000 3.643316 6.806771 3.853617 4.853701 5.807657 1.549398 0.000000 4.514234 6.875214 1.464249 2.465353 3.620081 1.537146 2.541910 0.000000 2.762830 4.576593 2.999012 3.652414 4.469218 1.519271 2.543505 2.560200 0.000000 4.816651 6.826347 4.528508 5.207998 6.640597 2.615334 1.532409 3.161826 3.147201 0.000000 1.771048 4.011434 4.058528 4.735061 5.065580 2.553709 3.358729 3.809679 1.401478 4.120303 0.000000 4.033908 4.019959 3.254074 3.374972 4.703593 2.554054 3.417162 2.988554 1.400944 3.434359 2.378430 0.000000 5.710133 7.899455 5.971294 6.695312 8.089243 3.956650 2.536651 4.549034 4.531275 1.530568 5.287879 4.869275 0.000000 2.694798 2.722759 5.038382 5.436508 5.774205 3.848864 4.592936 4.963987 2.455170 5.087057 1.392243 2.778480 6.199064 0.000000 4.538663 2.732117 4.401588 4.278970 5.452462 3.844604 4.631948 4.350594 2.448644 4.534059 2.768899 1.390795 5.834920 2.420528 0.000000 4.715654 7.130122 1.343866 2.206352 1.327161 3.155179 4.592612 2.534645 3.610399 5.548747 4.301383 4.125962 6.939713 5.263714 5.116839 0.000000 3.991492 1.763815 5.158583 5.221575 5.930412 4.331791 5.098336 5.159031 2.812797 5.240497 2.386278 2.391348 6.423191 1.388158 1.388672 5.598080 0.000000 6.175549 6.935029 2.097332 1.322450 1.360102 4.430011 5.866146 3.506608 4.422548 6.397813 5.242701 4.253298 7.893322 5.826159 4.936474 2.101207 5.671195 0.000000 2.619348 6.512646 2.709407 3.954104 4.129871 1.092289 2.130041 2.117528 2.120573 3.503395 2.657010 3.372770 4.666585 4.030666 4.539335 2.886767 4.780341 4.573942 0.000000 4.254698 7.865225 4.081264 5.192853 6.011015 2.155167 1.096713 2.732446 3.467281 2.159372 4.266977 4.369135 2.764305 5.572363 5.648318 4.725345 6.138318 6.173840 2.407959 0.000000 3.053208 6.635626 4.632265 5.667627 6.400504 2.153443 1.094944 3.468477 2.757776 2.153696 3.106863 3.802852 2.743232 4.287311 4.819851 5.189959 5.001886 6.578921 2.407288 1.754129 0.000000 5.247642 6.849638 2.051874 2.482629 4.211717 2.203001 2.848614 1.087367 2.889705 2.900356 4.272575 2.840498 4.304817 5.269870 4.167825 3.343831 5.203875 3.745115 3.054643 3.144370 3.861894 0.000000 5.016125 7.923414 2.086858 3.160322 4.028156 2.154097 2.733614 1.091956 3.483067 3.464192 4.628979 4.048414 4.622570 5.879773 5.423040 2.862930 6.188646 4.085361 2.416380 2.467552 3.690613 1.759349 0.000000 4.685822 5.884867 4.712220 5.215730 6.723526 2.850559 2.162418 3.535119 2.808925 1.094889 3.689620 2.811319 2.156800 4.415002 3.692867 5.750633 4.396553 6.381270 3.815186 3.064660 2.511909 3.182695 4.109211 0.000000 5.558664 7.261705 4.202252 4.727381 6.384777 2.874061 2.169185 2.844659 3.531448 1.095477 4.727473 3.565434 2.155208 5.689984 4.745846 5.364203 5.676179 5.994827 3.835268 2.513754 3.064847 2.289156 3.080018 1.755247 0.000000 4.910020 4.856013 3.020355 2.923631 4.694495 2.760202 3.516611 2.671353 2.150894 3.258725 3.368544 1.081633 4.724828 3.859835 2.123940 4.145927 3.361412 4.017813 3.720768 4.341243 4.159354 2.163335 3.699988 2.764277 3.058856 0.000000 6.152033 8.847097 6.157162 6.977686 8.274533 4.268333 2.800845 4.694482 5.139210 2.180788 5.937504 5.604652 1.095361 6.982526 6.692392 7.067483 7.299150 8.159205 4.839978 2.578897 3.099459 4.536411 4.508083 3.075952 2.521613 5.390907 0.000000 6.615107 8.159602 6.611877 7.167264 8.765179 4.783939 3.493043 5.221711 5.198826 2.180766 6.005991 5.274241 1.094291 6.772763 6.116567 7.687602 6.805535 8.422507 5.600577 3.770298 3.752471 4.773608 5.353829 2.499112 2.494519 5.009834 1.768364 0.000000 5.374442 7.746961 6.519306 7.319438 8.541975 4.254411 2.798259 5.146275 4.669475 2.178877 5.145139 5.153107 1.095291 5.982233 5.984512 7.369173 6.346869 8.449486 4.827431 3.125727 2.554109 5.049403 5.271941 2.518366 3.073570 5.225994 1.768317 1.768423 0.000000 2.808070 2.868556 5.939844 6.385996 6.468591 4.708980 5.374859 5.906710 3.430065 5.958600 2.155550 3.860136 6.949501 1.081679 3.403260 5.999212 2.155469 6.653390 4.718296 6.310232 4.902347 6.291779 6.765045 5.307019 6.646536 4.941513 7.721941 7.552972 6.596794 0.000000 5.620968 2.879149 4.964328 4.565025 5.955288 4.706513 5.437559 4.978319 3.424527 5.107666 3.851286 2.152921 6.367857 3.401914 1.082397 5.772817 2.153496 5.224262 5.481305 6.432980 5.716786 4.599143 6.053983 4.217430 5.168552 2.446440 7.254678 6.485226 6.602942 4.299394 0.000000 4.279937 7.528016 2.132961 3.234497 2.153043 3.142409 4.457975 2.861977 3.800467 5.643949 4.285838 4.627207 6.918621 5.373770 5.652588 1.078770 5.955774 3.158146 2.521220 4.457990 4.917097 3.858014 2.946710 5.948632 5.601158 4.783325 6.959694 7.775209 7.247343 5.991202 6.434525 0.000000 7.074313 7.179326 3.138032 2.102966 2.153988 5.425115 6.846293 4.493050 5.267070 7.262958 6.038746 4.894211 8.768711 6.443056 5.363705 3.144006 6.118647 1.079485 5.619358 7.194610 7.561822 4.582020 5.087837 7.165432 6.808957 4.614679 9.076251 9.221957 9.348302 7.246522 5.468574 4.172024 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3338495 0.2618702 0.2014040 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= 502 RedAO= T EigKep= 1.43D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 5.76D-07 NBFU= 500 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= 517 516 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34856837833 -1589.34856838 1 1.584185152744e+03 -6.826440287662e+03 2.109771529439e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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. 10192 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 3.15D-14 1.00D-09 XBig12= 2.02D+02 6.82D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 4.32D+01 1.23D+00. 99 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 4.04D-01 5.64D-02. 99 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.80D-03 4.24D-03. 99 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.59D-06 2.02D-04. 88 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 8.61D-09 8.29D-06. 40 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-11 3.21D-07. 3 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 626 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.581 -27.209 238.958 -10.505 19.337 268.039 295.324 -30.982 257.022 -10.903 24.374 320.209 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT53794.500S Wed Jul 28 00:24:48 2021 -9.96895104e-01 1.88717686e+00 -3.48895010e-01 2.68581170e+02 -2.72088891e+01 2.38957924e+02 -1.05049860e+01 1.93369332e+01 2.68039413e+02 -11.2132 0.0005 0.0008 0.0024 4.3110 8.0485 10.9600 24.3289 35.6489 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 8.9248 24.2955 35.5674 56.3710 73.8642 75.5502 104.2598 157.6642 169.2692 175.3843 192.9178 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-0.000000524 -0.000002761 -0.000000560 -0.000001701 -0.000002869 -0.000000298 -0.000002200 -0.000002131 0.000000949 0.000000121 0.000001049 -0.000001599 0.000000609 -0.000001571 -0.000002289 -0.000000995 0.000000043 0.000001140 0.000000214 -0.000001503 -0.000000868 0.000000894 0.000002159 0.000000771 -0.000002792 -0.000002872 0.000000297 -0.000002538 -0.000000844 0.000001313 -0.000003654 -0.000001948 0.000002074 -0.000002214 0.000001071 0.000002660 -0.000000094 0.000004209 0.000001728 0.000002830 -0.000000794 -0.000002063 0.000004803 0.000002743 -0.000002354 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 28-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF28/op #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 penconazole CONF28 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1543.1783239591 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 -0.0373175730 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.401457 0.000000 4.825862 6.760778 0.000000 5.807785 6.637101 1.359279 0.000000 5.629799 7.259961 2.192043 2.256506 0.000000 3.116258 6.095588 2.494492 3.550402 4.319246 0.000000 3.643316 6.806771 3.853617 4.853701 5.807657 1.549398 0.000000 4.514234 6.875214 1.464249 2.465353 3.620081 1.537146 2.541910 0.000000 2.762830 4.576593 2.999012 3.652414 4.469218 1.519271 2.543505 2.560200 0.000000 4.816651 6.826347 4.528508 5.207998 6.640597 2.615334 1.532409 3.161826 3.147201 0.000000 1.771048 4.011434 4.058528 4.735061 5.065580 2.553709 3.358729 3.809679 1.401478 4.120303 0.000000 4.033908 4.019959 3.254074 3.374972 4.703593 2.554054 3.417162 2.988554 1.400944 3.434359 2.378430 0.000000 5.710133 7.899455 5.971294 6.695312 8.089243 3.956650 2.536651 4.549034 4.531275 1.530568 5.287879 4.869275 0.000000 2.694798 2.722759 5.038382 5.436508 5.774205 3.848864 4.592936 4.963987 2.455170 5.087057 1.392243 2.778480 6.199064 0.000000 4.538663 2.732117 4.401588 4.278970 5.452462 3.844604 4.631948 4.350594 2.448644 4.534059 2.768899 1.390795 5.834920 2.420528 0.000000 4.715654 7.130122 1.343866 2.206352 1.327161 3.155179 4.592612 2.534645 3.610399 5.548747 4.301383 4.125962 6.939713 5.263714 5.116839 0.000000 3.991492 1.763815 5.158583 5.221575 5.930412 4.331791 5.098336 5.159031 2.812797 5.240497 2.386278 2.391348 6.423191 1.388158 1.388672 5.598080 0.000000 6.175549 6.935029 2.097332 1.322450 1.360102 4.430011 5.866146 3.506608 4.422548 6.397813 5.242701 4.253298 7.893322 5.826159 4.936474 2.101207 5.671195 0.000000 2.619348 6.512646 2.709407 3.954104 4.129871 1.092289 2.130041 2.117528 2.120573 3.503395 2.657010 3.372770 4.666585 4.030666 4.539335 2.886767 4.780341 4.573942 0.000000 4.254698 7.865225 4.081264 5.192853 6.011015 2.155167 1.096713 2.732446 3.467281 2.159372 4.266977 4.369135 2.764305 5.572363 5.648318 4.725345 6.138318 6.173840 2.407959 0.000000 3.053208 6.635626 4.632265 5.667627 6.400504 2.153443 1.094944 3.468477 2.757776 2.153696 3.106863 3.802852 2.743232 4.287311 4.819851 5.189959 5.001886 6.578921 2.407288 1.754129 0.000000 5.247642 6.849638 2.051874 2.482629 4.211717 2.203001 2.848614 1.087367 2.889705 2.900356 4.272575 2.840498 4.304817 5.269870 4.167825 3.343831 5.203875 3.745115 3.054643 3.144370 3.861894 0.000000 5.016125 7.923414 2.086858 3.160322 4.028156 2.154097 2.733614 1.091956 3.483067 3.464192 4.628979 4.048414 4.622570 5.879773 5.423040 2.862930 6.188646 4.085361 2.416380 2.467552 3.690613 1.759349 0.000000 4.685822 5.884867 4.712220 5.215730 6.723526 2.850559 2.162418 3.535119 2.808925 1.094889 3.689620 2.811319 2.156800 4.415002 3.692867 5.750633 4.396553 6.381270 3.815186 3.064660 2.511909 3.182695 4.109211 0.000000 5.558664 7.261705 4.202252 4.727381 6.384777 2.874061 2.169185 2.844659 3.531448 1.095477 4.727473 3.565434 2.155208 5.689984 4.745846 5.364203 5.676179 5.994827 3.835268 2.513754 3.064847 2.289156 3.080018 1.755247 0.000000 4.910020 4.856013 3.020355 2.923631 4.694495 2.760202 3.516611 2.671353 2.150894 3.258725 3.368544 1.081633 4.724828 3.859835 2.123940 4.145927 3.361412 4.017813 3.720768 4.341243 4.159354 2.163335 3.699988 2.764277 3.058856 0.000000 6.152033 8.847097 6.157162 6.977686 8.274533 4.268333 2.800845 4.694482 5.139210 2.180788 5.937504 5.604652 1.095361 6.982526 6.692392 7.067483 7.299150 8.159205 4.839978 2.578897 3.099459 4.536411 4.508083 3.075952 2.521613 5.390907 0.000000 6.615107 8.159602 6.611877 7.167264 8.765179 4.783939 3.493043 5.221711 5.198826 2.180766 6.005991 5.274241 1.094291 6.772763 6.116567 7.687602 6.805535 8.422507 5.600577 3.770298 3.752471 4.773608 5.353829 2.499112 2.494519 5.009834 1.768364 0.000000 5.374442 7.746961 6.519306 7.319438 8.541975 4.254411 2.798259 5.146275 4.669475 2.178877 5.145139 5.153107 1.095291 5.982233 5.984512 7.369173 6.346869 8.449486 4.827431 3.125727 2.554109 5.049403 5.271941 2.518366 3.073570 5.225994 1.768317 1.768423 0.000000 2.808070 2.868556 5.939844 6.385996 6.468591 4.708980 5.374859 5.906710 3.430065 5.958600 2.155550 3.860136 6.949501 1.081679 3.403260 5.999212 2.155469 6.653390 4.718296 6.310232 4.902347 6.291779 6.765045 5.307019 6.646536 4.941513 7.721941 7.552972 6.596794 0.000000 5.620968 2.879149 4.964328 4.565025 5.955288 4.706513 5.437559 4.978319 3.424527 5.107666 3.851286 2.152921 6.367857 3.401914 1.082397 5.772817 2.153496 5.224262 5.481305 6.432980 5.716786 4.599143 6.053983 4.217430 5.168552 2.446440 7.254678 6.485226 6.602942 4.299394 0.000000 4.279937 7.528016 2.132961 3.234497 2.153043 3.142409 4.457975 2.861977 3.800467 5.643949 4.285838 4.627207 6.918621 5.373770 5.652588 1.078770 5.955774 3.158146 2.521220 4.457990 4.917097 3.858014 2.946710 5.948632 5.601158 4.783325 6.959694 7.775209 7.247343 5.991202 6.434525 0.000000 7.074313 7.179326 3.138032 2.102966 2.153988 5.425115 6.846293 4.493050 5.267070 7.262958 6.038746 4.894211 8.768711 6.443056 5.363705 3.144006 6.118647 1.079485 5.619358 7.194610 7.561822 4.582020 5.087837 7.165432 6.808957 4.614679 9.076251 9.221957 9.348302 7.246522 5.468574 4.172024 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3338495 0.2618702 0.2014040 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= 502 RedAO= T EigKep= 1.43D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 5.76D-07 NBFU= 500 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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34856837835 -1589.34856837828 0.000000000066 -1589.34856838 2 1.584185152547e+03 -6.826440285912e+03 2.109771527887e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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. PT937S Wed Jul 28 00:25:50 2021 GINC-CIBELES2-325 PAULAPLA 28-Jul-2021 0 Wavefunction penconazole CONF28 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3485684 RMSD=5.292e-09 Dipole=-1.8233133,1.1449108,-0.2041369 Quadrupole=6.9994576,-10.8483983,3.8489407,0.6007053,-1.2920409,-1.7650799 PG=C01 [X(C13H15Cl2N3)] 0 -0.1463429044 0.5330424978 2.8885697092 0 4.1764953436 1.6244820489 -0.1606206624 0 -1.3161837562 -2.2521854665 -0.8747959174 0 -0.5999085917 -2.612839171 -1.972301821 0 -0.2851079609 -4.10091328 -0.3054621892 0 -1.6723643781 -0.0462377232 0.2339965514 0 -2.6022698405 1.1922471527 0.2794270373 0 -2.1264533299 -1.0327388152 -0.8538622808 0 -0.2081220925 0.3461010133 0.1327641 0 -2.5866636913 2.093622752 -0.9597483978 0 0.5597650017 0.6394398249 1.2678593902 0 0.4403932912 0.4776104821 -1.1020540555 0 -3.5171969803 3.2981410096 -0.7988667593 0 1.8944704323 1.0297401879 1.2002843862 0 1.7710558714 0.8670261095 -1.211612597 0 -1.1134151797 -3.1488494169 0.105435706 0 2.485014358 1.1366132951 -0.0514420177 0 -0.0013139817 -3.7254288633 -1.581530759 0 -1.8078187907 -0.5637234157 1.1863391439 0 -3.6248732631 0.8383012841 0.4577056704 0 -2.325180099 1.7871169221 1.1559279619 0 -2.0702895911 -0.6158334346 -1.8565603697 0 -3.1663014162 -1.3092265541 -0.6677487774 0 -1.5668177061 2.4455144653 -1.1464808764 0 -2.8863088302 1.5229105736 -1.8455078855 0 -0.1019247958 0.2677657884 -2.0140777923 0 -4.5530458427 2.9801672935 -0.6384769451 0 -3.4983700442 3.9360280764 -1.68780967 0 -3.2217461184 3.9121320853 0.05868029 0 2.4541792 1.2420087573 2.1012275562 0 2.2398542689 0.9551733876 -2.1832301321 0 -1.5753139493 -3.0718290771 1.0772697292 0 0.6562960426 -4.2788496848 -2.2346484773 Gaussian 16 28-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF28/op #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 penconazole CONF28 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1543.1783239591 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 -0.0373175730 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.401457 0.000000 4.825862 6.760778 0.000000 5.807785 6.637101 1.359279 0.000000 5.629799 7.259961 2.192043 2.256506 0.000000 3.116258 6.095588 2.494492 3.550402 4.319246 0.000000 3.643316 6.806771 3.853617 4.853701 5.807657 1.549398 0.000000 4.514234 6.875214 1.464249 2.465353 3.620081 1.537146 2.541910 0.000000 2.762830 4.576593 2.999012 3.652414 4.469218 1.519271 2.543505 2.560200 0.000000 4.816651 6.826347 4.528508 5.207998 6.640597 2.615334 1.532409 3.161826 3.147201 0.000000 1.771048 4.011434 4.058528 4.735061 5.065580 2.553709 3.358729 3.809679 1.401478 4.120303 0.000000 4.033908 4.019959 3.254074 3.374972 4.703593 2.554054 3.417162 2.988554 1.400944 3.434359 2.378430 0.000000 5.710133 7.899455 5.971294 6.695312 8.089243 3.956650 2.536651 4.549034 4.531275 1.530568 5.287879 4.869275 0.000000 2.694798 2.722759 5.038382 5.436508 5.774205 3.848864 4.592936 4.963987 2.455170 5.087057 1.392243 2.778480 6.199064 0.000000 4.538663 2.732117 4.401588 4.278970 5.452462 3.844604 4.631948 4.350594 2.448644 4.534059 2.768899 1.390795 5.834920 2.420528 0.000000 4.715654 7.130122 1.343866 2.206352 1.327161 3.155179 4.592612 2.534645 3.610399 5.548747 4.301383 4.125962 6.939713 5.263714 5.116839 0.000000 3.991492 1.763815 5.158583 5.221575 5.930412 4.331791 5.098336 5.159031 2.812797 5.240497 2.386278 2.391348 6.423191 1.388158 1.388672 5.598080 0.000000 6.175549 6.935029 2.097332 1.322450 1.360102 4.430011 5.866146 3.506608 4.422548 6.397813 5.242701 4.253298 7.893322 5.826159 4.936474 2.101207 5.671195 0.000000 2.619348 6.512646 2.709407 3.954104 4.129871 1.092289 2.130041 2.117528 2.120573 3.503395 2.657010 3.372770 4.666585 4.030666 4.539335 2.886767 4.780341 4.573942 0.000000 4.254698 7.865225 4.081264 5.192853 6.011015 2.155167 1.096713 2.732446 3.467281 2.159372 4.266977 4.369135 2.764305 5.572363 5.648318 4.725345 6.138318 6.173840 2.407959 0.000000 3.053208 6.635626 4.632265 5.667627 6.400504 2.153443 1.094944 3.468477 2.757776 2.153696 3.106863 3.802852 2.743232 4.287311 4.819851 5.189959 5.001886 6.578921 2.407288 1.754129 0.000000 5.247642 6.849638 2.051874 2.482629 4.211717 2.203001 2.848614 1.087367 2.889705 2.900356 4.272575 2.840498 4.304817 5.269870 4.167825 3.343831 5.203875 3.745115 3.054643 3.144370 3.861894 0.000000 5.016125 7.923414 2.086858 3.160322 4.028156 2.154097 2.733614 1.091956 3.483067 3.464192 4.628979 4.048414 4.622570 5.879773 5.423040 2.862930 6.188646 4.085361 2.416380 2.467552 3.690613 1.759349 0.000000 4.685822 5.884867 4.712220 5.215730 6.723526 2.850559 2.162418 3.535119 2.808925 1.094889 3.689620 2.811319 2.156800 4.415002 3.692867 5.750633 4.396553 6.381270 3.815186 3.064660 2.511909 3.182695 4.109211 0.000000 5.558664 7.261705 4.202252 4.727381 6.384777 2.874061 2.169185 2.844659 3.531448 1.095477 4.727473 3.565434 2.155208 5.689984 4.745846 5.364203 5.676179 5.994827 3.835268 2.513754 3.064847 2.289156 3.080018 1.755247 0.000000 4.910020 4.856013 3.020355 2.923631 4.694495 2.760202 3.516611 2.671353 2.150894 3.258725 3.368544 1.081633 4.724828 3.859835 2.123940 4.145927 3.361412 4.017813 3.720768 4.341243 4.159354 2.163335 3.699988 2.764277 3.058856 0.000000 6.152033 8.847097 6.157162 6.977686 8.274533 4.268333 2.800845 4.694482 5.139210 2.180788 5.937504 5.604652 1.095361 6.982526 6.692392 7.067483 7.299150 8.159205 4.839978 2.578897 3.099459 4.536411 4.508083 3.075952 2.521613 5.390907 0.000000 6.615107 8.159602 6.611877 7.167264 8.765179 4.783939 3.493043 5.221711 5.198826 2.180766 6.005991 5.274241 1.094291 6.772763 6.116567 7.687602 6.805535 8.422507 5.600577 3.770298 3.752471 4.773608 5.353829 2.499112 2.494519 5.009834 1.768364 0.000000 5.374442 7.746961 6.519306 7.319438 8.541975 4.254411 2.798259 5.146275 4.669475 2.178877 5.145139 5.153107 1.095291 5.982233 5.984512 7.369173 6.346869 8.449486 4.827431 3.125727 2.554109 5.049403 5.271941 2.518366 3.073570 5.225994 1.768317 1.768423 0.000000 2.808070 2.868556 5.939844 6.385996 6.468591 4.708980 5.374859 5.906710 3.430065 5.958600 2.155550 3.860136 6.949501 1.081679 3.403260 5.999212 2.155469 6.653390 4.718296 6.310232 4.902347 6.291779 6.765045 5.307019 6.646536 4.941513 7.721941 7.552972 6.596794 0.000000 5.620968 2.879149 4.964328 4.565025 5.955288 4.706513 5.437559 4.978319 3.424527 5.107666 3.851286 2.152921 6.367857 3.401914 1.082397 5.772817 2.153496 5.224262 5.481305 6.432980 5.716786 4.599143 6.053983 4.217430 5.168552 2.446440 7.254678 6.485226 6.602942 4.299394 0.000000 4.279937 7.528016 2.132961 3.234497 2.153043 3.142409 4.457975 2.861977 3.800467 5.643949 4.285838 4.627207 6.918621 5.373770 5.652588 1.078770 5.955774 3.158146 2.521220 4.457990 4.917097 3.858014 2.946710 5.948632 5.601158 4.783325 6.959694 7.775209 7.247343 5.991202 6.434525 0.000000 7.074313 7.179326 3.138032 2.102966 2.153988 5.425115 6.846293 4.493050 5.267070 7.262958 6.038746 4.894211 8.768711 6.443056 5.363705 3.144006 6.118647 1.079485 5.619358 7.194610 7.561822 4.582020 5.087837 7.165432 6.808957 4.614679 9.076251 9.221957 9.348302 7.246522 5.468574 4.172024 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3338495 0.2618702 0.2014040 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= 502 RedAO= T EigKep= 1.43D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 5.76D-07 NBFU= 500 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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34856837835 -1589.34856837822 0.000000000131 -1589.34856838 2 1.584185152547e+03 -6.826440285912e+03 2.109771527886e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0003 247.96 0.0094 0.000 73 76 -0.39081 74 75 0.58343 -1589.16481250 2 Singlet-A 5.5314 224.14 0.1181 0.000 73 75 0.33371 74 76 0.61721 3 Singlet-A 5.6188 220.66 0.0002 0.000 74 78 0.68905 4 Singlet-A 5.8759 211.00 0.0171 0.000 72 75 0.66552 73 75 -0.14794 5 Singlet-A 5.9313 209.03 0.0286 0.000 72 75 -0.11361 72 76 0.60122 73 76 -0.20569 74 77 -0.24671 6 Singlet-A 5.9463 208.51 0.0059 0.000 72 76 0.28935 74 77 0.61807 7 Singlet-A 5.9617 207.97 0.0002 0.000 73 78 0.67161 8 Singlet-A 6.1035 203.14 0.6169 0.000 72 75 0.13396 72 76 -0.14502 73 75 0.54974 73 76 -0.14824 74 75 -0.10757 74 76 -0.29595 9 Singlet-A 6.1230 202.49 0.3883 0.000 72 75 0.12287 72 76 0.15048 73 75 0.16511 73 76 0.50221 74 75 0.33817 74 77 -0.16012 10 Singlet-A 6.2228 199.24 0.0020 0.000 74 79 0.66923 74 81 -0.11566 PT26847S Wed Jul 28 00:53:57 2021 GINC-CIBELES2-325 PAULAPLA 28-Jul-2021 0 Electronic spectrum penconazole CONF28 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3485684 RMSD=5.248e-09 PG=C01 [X(C13H15Cl2N3)] 0 -0.1463429044 0.5330424978 2.8885697092 0 4.1764953436 1.6244820489 -0.1606206624 0 -1.3161837562 -2.2521854665 -0.8747959174 0 -0.5999085917 -2.612839171 -1.972301821 0 -0.2851079609 -4.10091328 -0.3054621892 0 -1.6723643781 -0.0462377232 0.2339965514 0 -2.6022698405 1.1922471527 0.2794270373 0 -2.1264533299 -1.0327388152 -0.8538622808 0 -0.2081220925 0.3461010133 0.1327641 0 -2.5866636913 2.093622752 -0.9597483978 0 0.5597650017 0.6394398249 1.2678593902 0 0.4403932912 0.4776104821 -1.1020540555 0 -3.5171969803 3.2981410096 -0.7988667593 0 1.8944704323 1.0297401879 1.2002843862 0 1.7710558714 0.8670261095 -1.211612597 0 -1.1134151797 -3.1488494169 0.105435706 0 2.485014358 1.1366132951 -0.0514420177 0 -0.0013139817 -3.7254288633 -1.581530759 0 -1.8078187907 -0.5637234157 1.1863391439 0 -3.6248732631 0.8383012841 0.4577056704 0 -2.325180099 1.7871169221 1.1559279619 0 -2.0702895911 -0.6158334346 -1.8565603697 0 -3.1663014162 -1.3092265541 -0.6677487774 0 -1.5668177061 2.4455144653 -1.1464808764 0 -2.8863088302 1.5229105736 -1.8455078855 0 -0.1019247958 0.2677657884 -2.0140777923 0 -4.5530458427 2.9801672935 -0.6384769451 0 -3.4983700442 3.9360280764 -1.68780967 0 -3.2217461184 3.9121320853 0.05868029 0 2.4541792 1.2420087573 2.1012275562 0 2.2398542689 0.9551733876 -2.1832301321 0 -1.5753139493 -3.0718290771 1.0772697292 0 0.6562960426 -4.2788496848 -2.2346484773 Gaussian 16 28-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF28/op #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 penconazole CONF28 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 961 A 853 A 853 1243 961 74 74 1543.1783239591 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 -0.0373175730 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.401457 0.000000 4.825862 6.760778 0.000000 5.807785 6.637101 1.359279 0.000000 5.629799 7.259961 2.192043 2.256506 0.000000 3.116258 6.095588 2.494492 3.550402 4.319246 0.000000 3.643316 6.806771 3.853617 4.853701 5.807657 1.549398 0.000000 4.514234 6.875214 1.464249 2.465353 3.620081 1.537146 2.541910 0.000000 2.762830 4.576593 2.999012 3.652414 4.469218 1.519271 2.543505 2.560200 0.000000 4.816651 6.826347 4.528508 5.207998 6.640597 2.615334 1.532409 3.161826 3.147201 0.000000 1.771048 4.011434 4.058528 4.735061 5.065580 2.553709 3.358729 3.809679 1.401478 4.120303 0.000000 4.033908 4.019959 3.254074 3.374972 4.703593 2.554054 3.417162 2.988554 1.400944 3.434359 2.378430 0.000000 5.710133 7.899455 5.971294 6.695312 8.089243 3.956650 2.536651 4.549034 4.531275 1.530568 5.287879 4.869275 0.000000 2.694798 2.722759 5.038382 5.436508 5.774205 3.848864 4.592936 4.963987 2.455170 5.087057 1.392243 2.778480 6.199064 0.000000 4.538663 2.732117 4.401588 4.278970 5.452462 3.844604 4.631948 4.350594 2.448644 4.534059 2.768899 1.390795 5.834920 2.420528 0.000000 4.715654 7.130122 1.343866 2.206352 1.327161 3.155179 4.592612 2.534645 3.610399 5.548747 4.301383 4.125962 6.939713 5.263714 5.116839 0.000000 3.991492 1.763815 5.158583 5.221575 5.930412 4.331791 5.098336 5.159031 2.812797 5.240497 2.386278 2.391348 6.423191 1.388158 1.388672 5.598080 0.000000 6.175549 6.935029 2.097332 1.322450 1.360102 4.430011 5.866146 3.506608 4.422548 6.397813 5.242701 4.253298 7.893322 5.826159 4.936474 2.101207 5.671195 0.000000 2.619348 6.512646 2.709407 3.954104 4.129871 1.092289 2.130041 2.117528 2.120573 3.503395 2.657010 3.372770 4.666585 4.030666 4.539335 2.886767 4.780341 4.573942 0.000000 4.254698 7.865225 4.081264 5.192853 6.011015 2.155167 1.096713 2.732446 3.467281 2.159372 4.266977 4.369135 2.764305 5.572363 5.648318 4.725345 6.138318 6.173840 2.407959 0.000000 3.053208 6.635626 4.632265 5.667627 6.400504 2.153443 1.094944 3.468477 2.757776 2.153696 3.106863 3.802852 2.743232 4.287311 4.819851 5.189959 5.001886 6.578921 2.407288 1.754129 0.000000 5.247642 6.849638 2.051874 2.482629 4.211717 2.203001 2.848614 1.087367 2.889705 2.900356 4.272575 2.840498 4.304817 5.269870 4.167825 3.343831 5.203875 3.745115 3.054643 3.144370 3.861894 0.000000 5.016125 7.923414 2.086858 3.160322 4.028156 2.154097 2.733614 1.091956 3.483067 3.464192 4.628979 4.048414 4.622570 5.879773 5.423040 2.862930 6.188646 4.085361 2.416380 2.467552 3.690613 1.759349 0.000000 4.685822 5.884867 4.712220 5.215730 6.723526 2.850559 2.162418 3.535119 2.808925 1.094889 3.689620 2.811319 2.156800 4.415002 3.692867 5.750633 4.396553 6.381270 3.815186 3.064660 2.511909 3.182695 4.109211 0.000000 5.558664 7.261705 4.202252 4.727381 6.384777 2.874061 2.169185 2.844659 3.531448 1.095477 4.727473 3.565434 2.155208 5.689984 4.745846 5.364203 5.676179 5.994827 3.835268 2.513754 3.064847 2.289156 3.080018 1.755247 0.000000 4.910020 4.856013 3.020355 2.923631 4.694495 2.760202 3.516611 2.671353 2.150894 3.258725 3.368544 1.081633 4.724828 3.859835 2.123940 4.145927 3.361412 4.017813 3.720768 4.341243 4.159354 2.163335 3.699988 2.764277 3.058856 0.000000 6.152033 8.847097 6.157162 6.977686 8.274533 4.268333 2.800845 4.694482 5.139210 2.180788 5.937504 5.604652 1.095361 6.982526 6.692392 7.067483 7.299150 8.159205 4.839978 2.578897 3.099459 4.536411 4.508083 3.075952 2.521613 5.390907 0.000000 6.615107 8.159602 6.611877 7.167264 8.765179 4.783939 3.493043 5.221711 5.198826 2.180766 6.005991 5.274241 1.094291 6.772763 6.116567 7.687602 6.805535 8.422507 5.600577 3.770298 3.752471 4.773608 5.353829 2.499112 2.494519 5.009834 1.768364 0.000000 5.374442 7.746961 6.519306 7.319438 8.541975 4.254411 2.798259 5.146275 4.669475 2.178877 5.145139 5.153107 1.095291 5.982233 5.984512 7.369173 6.346869 8.449486 4.827431 3.125727 2.554109 5.049403 5.271941 2.518366 3.073570 5.225994 1.768317 1.768423 0.000000 2.808070 2.868556 5.939844 6.385996 6.468591 4.708980 5.374859 5.906710 3.430065 5.958600 2.155550 3.860136 6.949501 1.081679 3.403260 5.999212 2.155469 6.653390 4.718296 6.310232 4.902347 6.291779 6.765045 5.307019 6.646536 4.941513 7.721941 7.552972 6.596794 0.000000 5.620968 2.879149 4.964328 4.565025 5.955288 4.706513 5.437559 4.978319 3.424527 5.107666 3.851286 2.152921 6.367857 3.401914 1.082397 5.772817 2.153496 5.224262 5.481305 6.432980 5.716786 4.599143 6.053983 4.217430 5.168552 2.446440 7.254678 6.485226 6.602942 4.299394 0.000000 4.279937 7.528016 2.132961 3.234497 2.153043 3.142409 4.457975 2.861977 3.800467 5.643949 4.285838 4.627207 6.918621 5.373770 5.652588 1.078770 5.955774 3.158146 2.521220 4.457990 4.917097 3.858014 2.946710 5.948632 5.601158 4.783325 6.959694 7.775209 7.247343 5.991202 6.434525 0.000000 7.074313 7.179326 3.138032 2.102966 2.153988 5.425115 6.846293 4.493050 5.267070 7.262958 6.038746 4.894211 8.768711 6.443056 5.363705 3.144006 6.118647 1.079485 5.619358 7.194610 7.561822 4.582020 5.087837 7.165432 6.808957 4.614679 9.076251 9.221957 9.348302 7.246522 5.468574 4.172024 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3338495 0.2618702 0.2014040 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= 853 RedAO= T EigKep= 1.32D-06 NBF= 853 NBsUse= 849 1.00D-06 EigRej= 9.84D-07 NBFU= 849 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= 955 952 952 955 955 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.35260825476 -1589.40299815540 -0.050389900643 -1589.40291769851 0.000080456899 -1589.40331600992 -0.000398311418 -1589.40334660396 -0.000030594032 -1589.40334910423 -0.000002500277 -1589.40334945098 -0.000000346742 -1589.40334946257 -0.000000011593 -1589.40334946728 -0.000000004715 -1589.40334946760 -0.000000000319 -1589.40334946740 0.000000000203 -1589.40334947 11 1.583952353410e+03 -6.826557355371e+03 2.110066615393e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829283964 LenY= 2828359482 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. PT21166.700S Wed Jul 28 01:16:10 2021 GINC-CIBELES2-325 PAULAPLA 28-Jul-2021 0 Single Point penconazoleCONF28 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.4033495 RMSD=9.861e-09 Dipole=-1.8087309,1.1277048,-0.2009449 Quadrupole=6.805986,-10.5899059,3.7839199,0.569766,-1.2459806,-1.7911159 PG=C01 [X(C13H15Cl2N3)] 0 -0.1463429044 0.5330424978 2.8885697092 0 4.1764953436 1.6244820489 -0.1606206624 0 -1.3161837562 -2.2521854665 -0.8747959174 0 -0.5999085917 -2.612839171 -1.972301821 0 -0.2851079609 -4.10091328 -0.3054621892 0 -1.6723643781 -0.0462377232 0.2339965514 0 -2.6022698405 1.1922471527 0.2794270373 0 -2.1264533299 -1.0327388152 -0.8538622808 0 -0.2081220925 0.3461010133 0.1327641 0 -2.5866636913 2.093622752 -0.9597483978 0 0.5597650017 0.6394398249 1.2678593902 0 0.4403932912 0.4776104821 -1.1020540555 0 -3.5171969803 3.2981410096 -0.7988667593 0 1.8944704323 1.0297401879 1.2002843862 0 1.7710558714 0.8670261095 -1.211612597 0 -1.1134151797 -3.1488494169 0.105435706 0 2.485014358 1.1366132951 -0.0514420177 0 -0.0013139817 -3.7254288633 -1.581530759 0 -1.8078187907 -0.5637234157 1.1863391439 0 -3.6248732631 0.8383012841 0.4577056704 0 -2.325180099 1.7871169221 1.1559279619 0 -2.0702895911 -0.6158334346 -1.8565603697 0 -3.1663014162 -1.3092265541 -0.6677487774 0 -1.5668177061 2.4455144653 -1.1464808764 0 -2.8863088302 1.5229105736 -1.8455078855 0 -0.1019247958 0.2677657884 -2.0140777923 0 -4.5530458427 2.9801672935 -0.6384769451 0 -3.4983700442 3.9360280764 -1.68780967 0 -3.2217461184 3.9121320853 0.05868029 0 2.4541792 1.2420087573 2.1012275562 0 2.2398542689 0.9551733876 -2.1832301321 0 -1.5753139493 -3.0718290771 1.0772697292 0 0.6562960426 -4.2788496848 -2.2346484773