Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF16 octanol EM64L-G16RevC.01 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 82 82 558 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C14H17Cl2N3O)] C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 297.0752999999998 0 1 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2523591/Gau-36612.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523591/" chk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/octanol/CONF16/opt- #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 hexaconazole CONF16 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7393 1.7279 1.4098 0.9702 1.3368 1.4459 1.3325 1.3106 1.3131 1.344 1.541 1.5454 1.5299 1.5241 1.0905 1.0936 1.0864 1.0914 1.5271 1.0937 1.094 1.3975 1.3953 1.5222 1.0933 1.0947 1.3878 1.3841 1.0787 1.0924 1.091 1.0911 1.3817 1.081 1.3817 1.0811 1.0787 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 107.9061 121.1736 109.5603 129.2377 102.9422 102.791 108.842 108.5811 106.3734 112.1734 112.6142 108.0275 113.8449 111.1787 106.9937 109.5693 109.2269 105.6572 112.1089 106.6485 108.9402 112.168 109.1614 107.6622 113.25 109.7286 109.7302 108.4507 109.1603 106.2759 125.0338 119.0776 115.8864 114.3405 108.285 109.5209 108.8668 109.5658 105.9133 122.8594 114.6634 122.4772 122.9319 119.354 117.7136 111.2827 112.4566 111.0303 107.5244 107.3964 106.8912 119.2511 120.063 120.6857 119.0338 119.9022 121.0641 110.1759 123.0155 126.8078 119.3743 120.2068 120.4188 114.5296 121.8738 123.5965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 -70.9868 51.386 167.4302 -178.3922 -0.1604 56.5788 179.7108 -64.3496 -121.2699 1.8621 117.8018 0.3104 -179.9905 178.357 -1.9438 -0.038 179.88 -0.3087 -179.9936 0.2172 -179.6991 -67.651 168.0177 53.1166 172.1735 47.8421 -67.0589 50.0471 -74.2842 170.8147 -69.1129 170.9242 51.6876 51.2142 -68.7488 172.0147 175.9161 55.9532 -63.2834 177.8132 -1.6193 58.6674 -120.7651 -65.7709 114.7966 174.0261 -64.6407 51.7778 -60.7813 60.5519 176.9704 54.5166 175.8498 -67.7317 -63.6793 174.7692 59.7122 174.2711 52.7196 -62.3374 58.8859 -62.6656 -177.7227 0.3714 -179.524 179.8201 -0.0753 179.2924 -0.4532 -0.1911 -179.9367 -54.68 66.0286 -174.2526 66.5511 -172.7403 -53.0215 -178.0472 -57.3387 62.3801 -179.6307 0.1992 0.2725 -179.8975 0.2534 -179.7629 -179.997 -0.0133 179.7944 -0.2082 -0.0344 179.963 179.9524 -0.045 -0.0311 179.9715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 578 A 558 A 890 578 1853.3379147763 37 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= 558 RedAO= T EigKep= 2.34D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.19D-07 NBFU= 555 Berny optimization. local minimum Step number 12 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00327 0.00369 0.00430 0.00450 0.00800 0.00950 0.01285 0.01542 0.01583 0.02164 0.02227 0.02254 0.02288 0.02312 0.02317 0.02330 0.02483 0.02650 0.02663 0.03322 0.03438 0.03561 0.03753 0.04573 0.04830 0.04857 0.04870 0.05061 0.05420 0.05481 0.05595 0.05943 0.07869 0.08453 0.08518 0.08671 0.08901 0.09573 0.12277 0.12378 0.12434 0.12791 0.15423 0.15911 0.16000 0.16001 0.16003 0.16005 0.16011 0.16048 0.16435 0.18568 0.19715 0.21237 0.21970 0.22229 0.22346 0.22543 0.23544 0.24082 0.24812 0.25032 0.25224 0.26160 0.27846 0.28554 0.29290 0.29802 0.30146 0.30505 0.32080 0.33068 0.33853 0.34289 0.34372 0.34436 0.34483 0.34552 0.34607 0.34654 0.34688 0.34757 0.35125 0.35589 0.35871 0.35925 0.36149 0.36224 0.36550 0.39793 0.40781 0.43585 0.44387 0.46336 0.47964 0.48633 0.49738 0.51081 0.53175 0.53592 0.58386 0.61189 0.63287 0.66627 -9.80975123e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.35005 3.33006 2.71429 1.83691 2.57287 2.75424 2.53758 2.50071 2.50818 2.56742 2.92427 2.93451 2.90551 2.89262 2.06140 2.06503 2.05415 2.06170 2.90181 2.06925 2.07113 2.65343 2.64865 2.89481 2.07109 2.07394 2.63296 2.62702 2.04073 2.07054 2.06716 2.06841 2.62139 2.04364 2.62119 2.04552 2.03878 2.03980 1.87628 2.11095 1.90871 2.26012 1.79697 1.79947 1.88636 1.88590 1.86054 1.95225 1.98922 1.88494 1.99136 1.92730 1.84940 1.91648 1.91627 1.85728 1.95198 1.86333 1.89646 1.95174 1.89668 1.90241 1.97793 1.90804 1.90792 1.89707 1.91009 1.85901 2.18244 2.07646 2.02428 1.99528 1.89106 1.90556 1.90059 1.91223 1.85375 2.14464 1.99982 2.13871 2.14559 2.06575 2.07184 1.93566 1.95576 1.93692 1.87887 1.87988 1.87349 2.07453 2.10006 2.10860 2.07150 2.10165 2.11003 1.92397 2.14275 2.21646 2.07868 2.09275 2.11175 1.99559 2.12803 2.15956 -1.27594 0.83973 2.86203 -3.06797 -0.00696 1.06745 -3.07566 -1.02622 -1.97558 0.16449 2.21394 0.01106 -3.13409 3.06308 -0.08207 0.00075 -3.13712 -0.00987 3.13546 0.00564 -3.13976 -1.24497 2.86983 0.86541 2.96424 0.79586 -1.20856 0.81976 -1.34862 2.93015 -1.21228 2.98205 0.88126 0.86196 -1.22689 2.95551 3.06460 0.97575 -1.12504 3.06654 -0.07913 0.98708 -2.15858 -1.19370 1.94382 3.04854 -1.11572 0.91299 -1.06047 1.05845 3.08716 0.97577 3.09470 -1.15978 -1.15399 3.00647 0.99471 3.00413 0.88140 -1.13036 0.98036 -1.14236 3.12906 -0.00588 3.14080 3.13968 0.00317 3.14089 0.00409 -0.00441 -3.14121 -0.97674 1.12343 -3.06558 1.14074 -3.04227 -0.94809 -3.12182 -1.02165 1.07253 -3.13719 0.00264 -0.00029 3.13953 0.00272 -3.13803 3.13950 -0.00125 3.14056 -0.00161 0.00074 -3.14143 3.14146 0.00045 -0.00099 3.14118 0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00002 -0.00005 -0.00004 -0.00003 -0.00004 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00011 -0.00013 -0.00014 0.00002 -0.00001 0.00004 0.00015 0.00012 0.00006 0.00008 0.00001 0.00011 0.00005 -0.00004 -0.00001 -0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00006 -0.00003 0.00000 0.00000 -0.00010 -0.00003 -0.00002 0.00001 -0.00000 0.00000 -0.00005 0.00005 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00012 -0.00003 -0.00011 0.00005 -0.00001 -0.00001 -0.00002 0.00009 0.00008 -0.00023 0.00010 -0.00008 -0.00015 0.00006 0.00005 0.00003 0.00011 -0.00000 -0.00011 -0.00004 0.00008 -0.00003 0.00010 0.00000 -0.00008 0.00002 -0.00002 0.00002 0.00006 -0.00007 0.00003 0.00003 -0.00001 -0.00007 0.00001 0.00001 0.00002 0.00005 0.00007 -0.00000 -0.00007 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00005 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0.00001 -0.00017 -0.00014 -0.00011 -0.00010 -0.00002 -0.00013 -0.00006 0.00004 -0.00001 0.00001 0.00002 -0.00003 0.00005 -0.00001 -0.00002 -0.00001 0.00006 0.00005 -0.00002 -0.00002 0.00009 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00006 -0.00004 -0.00002 0.00003 0.00002 -0.00003 -0.00004 0.00003 0.00001 -0.00007 -0.00002 -0.00001 -0.00008 -0.00004 -0.00006 0.00019 -0.00001 0.00004 0.00011 -0.00004 -0.00001 -0.00004 -0.00007 -0.00005 0.00006 0.00005 -0.00003 -0.00002 0.00001 -0.00003 0.00012 -0.00004 0.00003 -0.00004 -0.00004 0.00006 0.00000 -0.00006 -0.00002 0.00008 -0.00000 0.00000 -0.00003 -0.00004 -0.00006 -0.00004 0.00010 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00004 0.00001 -0.00002 -0.00002 -0.00013 0.00012 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00008 0.00009 0.00005 -0.00004 -0.00001 0.00033 0.00021 0.00013 0.00012 0.00010 -0.00002 -0.00006 -0.00000 -0.00000 -0.00004 0.00002 0.00009 -0.00014 0.00007 -0.00017 -0.00027 0.00005 -0.00024 0.00001 0.00033 -0.00000 -0.00007 -0.00017 -0.00013 0.00006 -0.00004 0.00001 -0.00001 -0.00011 -0.00007 -0.00005 -0.00006 -0.00004 -0.00015 -0.00016 -0.00014 0.00004 0.00003 0.00006 0.00014 -0.00002 0.00006 -0.00009 0.00002 -0.00013 -0.00018 -0.00007 -0.00008 -0.00002 0.00009 0.00009 -0.00013 -0.00002 -0.00003 -0.00001 -0.00006 -0.00006 -0.00016 -0.00021 -0.00022 -0.00011 -0.00016 -0.00016 -0.00001 -0.00006 0.00014 0.00009 0.00008 0.00007 -0.00006 -0.00007 0.00001 0.00001 0.00001 0.00011 0.00010 0.00011 0.00005 0.00005 0.00005 -0.00010 -0.00012 -0.00005 -0.00008 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00004 0.00002 0.00004 0.00004 0.00005 -0.00003 -0.00001 -0.00002 0.00005 -0.00002 -0.00002 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00000 -0.00004 0.00008 -0.00000 -0.00010 -0.00002 -0.00002 -0.00002 -0.00010 0.00005 0.00002 -0.00004 0.00008 -0.00004 -0.00004 0.00002 0.00004 -0.00002 0.00004 -0.00006 -0.00006 0.00001 0.00004 -0.00005 0.00011 -0.00003 0.00004 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00004 0.00005 -0.00000 -0.00003 0.00004 -0.00001 0.00002 -0.00004 0.00001 -0.00002 -0.00002 0.00005 0.00003 -0.00002 -0.00000 0.00058 0.00054 0.00061 0.00032 0.00001 -0.00001 -0.00003 0.00008 0.00038 0.00035 0.00046 0.00014 -0.00005 -0.00020 -0.00040 -0.00015 0.00008 -0.00022 -0.00001 0.00024 -0.00000 -0.00034 -0.00032 -0.00036 -0.00021 -0.00020 -0.00024 -0.00031 -0.00029 -0.00034 0.00001 0.00009 -0.00004 -0.00007 0.00002 -0.00011 -0.00004 0.00004 -0.00009 0.00000 0.00008 0.00001 0.00009 -0.00005 0.00003 0.00007 0.00009 0.00012 0.00001 0.00003 0.00007 0.00008 0.00010 0.00013 0.00011 0.00010 0.00007 0.00007 0.00007 0.00004 0.00005 0.00004 0.00002 0.00015 0.00011 0.00007 0.00003 -0.00008 -0.00009 -0.00001 -0.00002 0.00039 0.00039 0.00040 0.00039 0.00039 0.00040 0.00042 0.00041 0.00042 -0.00007 -0.00007 -0.00003 -0.00003 -0.00001 0.00002 -0.00000 0.00003 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00004 -0.00002 3.35009 3.33011 2.71426 1.83690 2.57285 2.75429 2.53756 2.50069 2.50812 2.56740 2.92426 2.93449 2.90550 2.89261 2.06139 2.06502 2.05414 2.06168 2.90182 2.06924 2.07112 2.65342 2.64865 2.89484 2.07108 2.07393 2.63295 2.62702 2.04072 2.07053 2.06714 2.06839 2.62138 2.04363 2.62116 2.04550 2.03878 2.03980 1.87623 2.11103 1.90870 2.26002 1.79695 1.79945 1.88635 1.88580 1.86059 1.95227 1.98918 1.88502 1.99132 1.92726 1.84943 1.91651 1.91625 1.85732 1.95192 1.86328 1.89647 1.95178 1.89663 1.90251 1.97790 1.90808 1.90790 1.89708 1.91007 1.85903 2.18243 2.07649 2.02425 1.99526 1.89107 1.90556 1.90060 1.91222 1.85377 2.14465 1.99978 2.13874 2.14561 2.06572 2.07185 1.93565 1.95574 1.93691 1.87888 1.87988 1.87351 2.07448 2.10010 2.10860 2.07148 2.10169 2.11002 1.92399 2.14271 2.21647 2.07866 2.09273 2.11180 1.99561 2.12801 2.15956 -1.27535 0.84027 2.86264 -3.06765 -0.00695 1.06744 -3.07569 -1.02615 -1.97520 0.16485 2.21439 0.01120 -3.13414 3.06288 -0.08247 0.00059 -3.13704 -0.01009 3.13545 0.00587 -3.13976 -1.24531 2.86951 0.86505 2.96403 0.79566 -1.20880 0.81945 -1.34892 2.92981 -1.21227 2.98214 0.88122 0.86190 -1.22687 2.95539 3.06456 0.97579 -1.12513 3.06654 -0.07904 0.98710 -2.15849 -1.19375 1.94385 3.04861 -1.11563 0.91311 -1.06046 1.05848 3.08723 0.97585 3.09479 -1.15965 -1.15388 3.00657 0.99478 3.00420 0.88147 -1.13032 0.98041 -1.14232 3.12907 -0.00572 3.14091 3.13975 0.00320 3.14080 0.00400 -0.00442 -3.14122 -0.97635 1.12382 -3.06518 1.14114 -3.04188 -0.94770 -3.12140 -1.02124 1.07295 -3.13726 0.00256 -0.00033 3.13950 0.00270 -3.13800 3.13949 -0.00122 3.14059 -0.00159 0.00077 -3.14141 3.14145 0.00046 -0.00103 3.14116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.001288 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.317762e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7728 1.7622 1.4363 0.972 1.3615 1.4575 1.3428 1.3233 1.3273 1.3586 1.5475 1.5529 1.5375 1.5307 1.0908 1.0928 1.087 1.091 1.5356 1.095 1.096 1.4041 1.4016 1.5319 1.096 1.0975 1.3933 1.3902 1.0799 1.0957 1.0939 1.0946 1.3872 1.0814 1.3871 1.0824 1.0789 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 107.5028 120.9484 109.361 129.4954 102.959 103.1022 108.0807 108.0541 106.6008 111.8557 113.974 107.9991 114.0965 110.4262 105.9631 109.806 109.7941 106.4141 111.8403 106.7612 108.6591 111.8263 108.6715 108.9998 113.3268 109.3226 109.316 108.6943 109.4399 106.5135 125.0449 118.9722 115.9825 114.3214 108.3498 109.1805 108.8955 109.5626 106.212 122.8789 114.5814 122.5391 122.9334 118.3586 118.7074 110.9051 112.0571 110.9774 107.6515 107.7089 107.3429 118.8616 120.3244 120.8139 118.6884 120.4157 120.8959 110.2354 122.7704 126.9938 119.0995 119.906 120.9944 114.3387 121.9272 123.7337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 -73.1059 48.1128 163.9821 -175.7819 -0.3986 61.1602 -176.2225 -58.7982 -113.1924 9.4249 126.8492 0.6337 -179.57 175.5015 -4.7022 0.0428 -179.7435 -0.5655 179.6489 0.3229 -179.8952 -71.3317 164.4291 49.5843 169.8385 45.5993 -69.2455 46.9689 -77.2703 167.8849 -69.4587 170.859 50.4924 49.3869 -70.2955 169.338 175.5888 55.9065 -64.4601 175.6996 -4.5336 56.5558 -123.6775 -68.3942 111.3725 174.6687 -63.926 52.3105 -60.7604 60.6449 176.8814 55.9077 177.313 -66.4505 -66.1186 172.2582 56.9925 172.124 50.5008 -64.7649 56.1708 -65.4525 179.2818 -0.3367 179.9547 179.8903 0.1816 179.9597 0.2344 -0.2528 -179.978 -55.963 64.3679 -175.6446 65.3598 -174.3093 -54.3217 -178.8673 -58.5364 61.4512 -179.7479 0.151 -0.0169 179.882 0.1556 -179.7957 179.8799 -0.0714 179.941 -0.092 0.0426 -179.9904 179.9923 0.0256 -0.0567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0449791086 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 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.308816 0.000000 4.602108 6.558726 0.000000 4.351698 8.168322 2.957943 0.000000 5.498434 8.870026 2.833295 1.336764 0.000000 5.944357 10.273174 4.822008 2.169466 2.233093 0.000000 3.226183 6.069775 1.409783 2.482127 2.991635 4.486315 0.000000 3.273723 6.829647 2.401116 2.927673 3.396761 4.393801 1.540987 0.000000 3.324474 6.740052 2.400898 1.445893 2.424567 3.580823 1.545426 2.561362 0.000000 3.924376 6.587631 3.022211 4.407191 4.681783 5.794790 2.568359 1.524108 3.931161 0.000000 2.759640 4.541396 2.354616 3.790542 4.426915 5.874316 1.529933 2.555083 2.488469 2.991103 0.000000 4.808036 7.802408 4.361714 5.295226 5.507235 6.221900 3.930719 2.548005 5.109006 1.527073 4.464144 0.000000 1.739285 3.979092 3.699017 4.491669 5.394791 6.461542 2.597756 3.192797 3.160268 3.559338 1.397469 4.828645 0.000000 4.010300 3.981449 2.609089 4.776046 5.151584 6.899809 2.522361 3.623290 3.516505 3.694139 1.395260 5.204655 2.366901 0.000000 5.914335 9.123336 4.647038 5.313863 5.226178 5.801693 4.500350 3.123832 5.512943 2.562286 5.404495 1.522230 5.986239 6.115480 0.000000 2.639236 2.690200 4.781975 5.818930 6.698186 7.818593 3.872885 4.489517 4.434527 4.573418 2.441655 5.791916 1.387797 2.753118 7.076126 0.000000 4.494736 2.701372 3.986618 6.043639 6.500342 8.188076 3.821426 4.806883 4.699012 4.677014 2.441787 6.108836 2.759503 1.384124 7.182803 2.398237 0.000000 4.704277 9.108616 4.225927 1.332491 2.180636 1.313062 3.590038 3.639628 2.510675 5.139662 4.833670 5.749309 5.278411 5.956503 5.655972 6.613701 7.172949 0.000000 3.942026 1.727949 4.886221 6.476577 7.164205 8.582931 4.341921 5.150920 5.063899 5.043516 2.813476 6.360596 2.389368 2.383544 7.604743 1.381714 1.381719 7.446430 0.000000 6.285341 10.079403 4.073751 2.071084 1.310603 1.344029 4.130260 4.203418 3.461136 5.491145 5.601710 6.037025 6.451565 6.420003 5.508933 7.796051 7.768266 2.076530 8.367375 0.000000 2.611512 6.950766 3.343958 3.079687 3.865061 4.348026 2.185903 1.090538 2.733165 2.150722 2.935565 2.797835 3.105775 4.208932 3.502846 4.411180 5.254835 3.451613 5.327064 4.491701 0.000000 4.193654 7.860425 2.561732 2.629146 2.783744 3.689529 2.134422 1.093628 2.819167 2.148656 3.464384 2.745601 4.223923 4.425372 2.739177 5.546404 5.700629 3.227942 6.163724 3.391208 1.740414 0.000000 2.580488 6.587372 3.351904 2.042309 3.281870 3.866053 2.199025 2.905850 1.086426 4.264339 2.718278 5.343992 2.873739 3.928189 5.905212 4.114457 4.919979 2.600239 4.985298 4.097908 2.662636 3.331469 0.000000 3.970057 6.595270 2.583869 2.075111 2.749922 4.142417 2.164868 3.491317 1.091374 4.724484 2.735225 6.017563 3.494876 3.415236 6.420512 4.573168 4.513710 3.179610 4.992570 3.870082 3.773519 3.746334 1.758099 0.000000 3.456578 5.672079 3.494793 4.975834 5.429841 6.542308 2.852210 2.155110 4.218614 1.093709 2.690026 2.141339 2.942993 3.335825 3.480875 3.741069 4.058318 5.724823 4.223451 6.324779 2.485306 3.053665 4.376956 4.935312 0.000000 4.750769 6.671637 2.669272 4.695544 4.703662 6.142284 2.753775 2.155372 4.235424 1.094034 3.177316 2.150705 4.049092 3.494081 2.797888 4.965133 4.514125 5.601201 5.152403 5.601564 3.054756 2.529729 4.785736 4.856685 1.750373 0.000000 5.440624 7.794833 5.024033 6.303870 6.476594 7.300608 4.703302 3.470363 6.005414 2.138916 4.994064 1.093327 5.303635 5.534391 2.142174 6.066499 6.267379 6.821015 6.502993 7.058687 3.754365 3.760541 6.242626 6.849903 2.400219 2.475811 0.000000 4.414516 7.938731 4.970499 5.409220 5.831934 6.208393 4.255880 2.791160 5.231399 2.155784 4.725580 1.094666 4.805053 5.659933 2.152105 5.763676 6.498809 5.656707 6.535877 6.260092 2.596378 3.073324 5.250925 6.222389 2.481954 3.055234 1.746413 0.000000 5.134235 7.503665 0.970199 2.528956 2.036864 4.132785 1.941607 2.639571 2.480422 3.457184 3.198315 4.588472 4.470001 3.561816 4.569410 5.638680 4.938718 3.756629 5.821348 3.232056 3.552745 2.389004 3.522674 2.704134 4.133066 3.129093 5.351248 5.192182 0.000000 4.894249 4.815081 2.187498 4.786243 4.877659 6.846352 2.696951 3.837435 3.721549 3.885929 2.141455 5.377550 3.354192 1.078673 6.071211 3.831446 2.113764 6.062017 3.348662 6.169965 4.627628 4.427963 4.381773 3.513521 3.775885 3.405908 5.703495 5.996946 3.085524 0.000000 6.490137 9.216557 4.395304 5.495766 5.175090 6.070826 4.583611 3.450627 5.693924 2.797726 5.507580 2.171994 6.295787 6.003320 1.092364 7.353401 7.096719 6.013219 7.700796 5.537151 4.098099 2.994630 6.257870 6.479724 3.767623 2.589974 2.536050 3.069395 4.277838 5.776617 0.000000 5.734932 9.430583 4.486744 4.577743 4.487258 4.802402 4.263499 2.892354 5.008621 2.899841 5.388170 2.185466 5.982515 6.245445 1.091010 7.197978 7.416787 4.760952 7.829449 4.598529 3.164365 2.218532 5.389171 5.956259 3.891548 3.251412 3.067938 2.504730 4.235910 6.201773 1.761045 0.000000 6.697415 9.951923 5.737208 6.270180 6.183594 6.533119 5.560568 4.134057 6.531845 3.501521 6.414427 2.167916 6.893718 7.130872 1.091131 7.933577 8.138469 6.474437 8.495498 6.326413 4.361728 3.754869 6.856437 7.469929 4.291373 3.766566 2.445579 2.515412 5.640445 7.111402 1.759700 1.752896 0.000000 2.732330 2.840007 5.767575 6.498268 7.489239 8.391453 4.740499 5.193983 5.156729 5.277687 3.413463 6.336025 2.144175 3.834033 7.686729 1.080966 3.381067 7.140264 2.145241 8.512010 4.918624 6.260551 4.644633 5.349789 4.384497 5.799635 6.580781 6.142933 6.585561 4.912408 8.074867 7.801122 8.468544 0.000000 5.575702 2.865631 4.557339 6.850577 7.166458 8.994216 4.661431 5.674508 5.555729 5.433582 3.411083 6.843093 3.840447 2.139261 7.856923 3.383648 1.081075 8.042751 2.149279 8.461672 6.221801 6.498665 5.876587 5.255622 4.859426 5.094989 6.905329 7.333636 5.485935 2.424767 7.649018 8.154210 8.804484 4.283043 0.000000 4.279592 9.015919 4.884244 2.122640 3.207822 2.141284 3.986032 3.963424 2.843214 5.447844 5.006544 6.005771 5.161817 6.244470 6.087751 6.439792 7.347042 1.078739 7.420983 3.133945 3.484256 3.765286 2.489599 3.548325 5.885613 6.069605 7.067847 5.726280 4.574541 6.522151 6.592683 5.220606 6.846136 6.814522 8.289379 0.000000 7.309263 10.941616 4.676986 3.110373 2.091553 2.138866 4.967911 4.986748 4.444933 6.131221 6.459302 6.569257 7.400588 7.162303 5.826923 8.735841 8.530555 3.119060 9.228602 1.078774 5.373845 4.068119 5.150378 4.769189 7.045222 6.115156 7.546929 6.882693 3.745834 6.785353 5.721889 4.926702 6.570684 9.493273 9.148722 4.147718 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4538313 0.1596312 0.1463875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.371192 0.000000 4.659951 6.620817 0.000000 4.421718 8.218441 2.975138 0.000000 5.603735 8.943765 2.873701 1.361507 0.000000 5.978691 10.327416 4.811107 2.190377 2.253651 0.000000 3.257528 6.116441 1.436342 2.493923 3.049524 4.472709 0.000000 3.277661 6.918640 2.416060 2.915217 3.449569 4.301734 1.547458 0.000000 3.408786 6.778067 2.420127 1.457480 2.453352 3.613215 1.552877 2.568110 0.000000 3.838618 6.667019 3.074141 4.414303 4.772291 5.706002 2.582993 1.530707 3.944566 0.000000 2.795876 4.580477 2.385156 3.810411 4.481750 5.880541 1.537528 2.586910 2.500192 3.011810 0.000000 4.719479 7.908217 4.409702 5.298900 5.597554 6.095156 3.952990 2.561745 5.128143 1.535572 4.498961 0.000000 1.772770 4.015579 3.735969 4.530604 5.467356 6.484685 2.610545 3.219524 3.197716 3.534656 1.404136 4.822414 0.000000 4.054538 4.018560 2.633112 4.778943 5.181109 6.900781 2.533020 3.677078 3.503518 3.778949 1.401603 5.302278 2.379176 0.000000 5.903782 9.212520 4.682196 5.376841 5.358718 5.737239 4.546488 3.165897 5.579636 2.577249 5.449061 1.531870 6.011924 6.189858 0.000000 2.671887 2.721622 4.822772 5.857143 6.766926 7.849180 3.891171 4.532017 4.466677 4.572972 2.453055 5.810761 1.393303 2.768916 7.112193 0.000000 4.542948 2.732514 4.015412 6.053029 6.532947 8.199715 3.838222 4.871274 4.693288 4.765833 2.452681 6.218941 2.774179 1.390160 7.263367 2.414521 0.000000 4.727250 9.150728 4.212999 1.342829 2.206604 1.327270 3.560285 3.532925 2.533178 5.034940 4.826150 5.616462 5.288238 5.945659 5.598328 6.631537 7.173155 0.000000 3.979155 1.762191 4.916474 6.494752 7.208752 8.600903 4.354347 5.203181 5.070465 5.087597 2.818312 6.428375 2.394042 2.389104 7.661068 1.387180 1.387074 7.452237 0.000000 6.364693 10.151990 4.088518 2.100702 1.323317 1.358621 4.158845 4.192565 3.498327 5.507293 5.640161 6.037350 6.508082 6.443171 5.557102 7.854608 7.798408 2.103581 8.407128 0.000000 2.635124 7.079749 3.351736 3.014599 3.867468 4.194133 2.182391 1.090848 2.709584 2.159761 2.983801 2.814207 3.166091 4.277256 3.558388 4.492899 5.344902 3.276514 5.415441 4.429068 0.000000 4.230023 7.926678 2.523772 2.624940 2.829296 3.603430 2.125764 1.092765 2.827318 2.161039 3.475360 2.777456 4.250385 4.438810 2.806429 5.582168 5.727398 3.139733 6.192572 3.374722 1.748649 0.000000 2.680594 6.618012 3.372634 2.054169 3.313410 3.907587 2.201862 2.918952 1.087012 4.264961 2.723509 5.355246 2.909666 3.910042 5.979693 4.142624 4.907541 2.630561 4.985348 4.141629 2.652470 3.363404 0.000000 4.089591 6.634894 2.578200 2.081350 2.732205 4.199821 2.164831 3.491470 1.091007 4.737243 2.748575 6.034150 3.551819 3.382243 6.467745 4.623399 4.492559 3.241250 5.001772 3.894146 3.756375 3.728018 1.773158 0.000000 3.310930 5.765733 3.556065 4.961592 5.502385 6.440750 2.855656 2.156690 4.210314 1.095002 2.706413 2.152879 2.888064 3.445131 3.497205 3.724709 4.177135 5.601557 4.280504 6.328526 2.490157 3.060895 4.345330 4.937970 0.000000 4.668368 6.706309 2.723561 4.727695 4.819850 6.093665 2.766671 2.157342 4.258365 1.095995 3.173140 2.163201 3.999408 3.553094 2.795994 4.929031 4.567525 5.535360 5.155087 5.650518 3.059988 2.529757 4.792281 4.873200 1.755700 0.000000 5.289407 7.876743 5.098274 6.315977 6.591443 7.186268 4.727723 3.484145 6.022666 2.149136 5.016847 1.095975 5.256888 5.642524 2.152947 6.041356 6.383141 6.691309 6.550890 7.084315 3.760022 3.799545 6.236472 6.870284 2.401099 2.509711 0.000000 4.324670 8.098132 4.993080 5.348500 5.853072 5.994477 4.254583 2.779228 5.209946 2.160978 4.767369 1.097483 4.822186 5.767736 2.162626 5.822832 6.636801 5.443640 6.645832 6.181587 2.586598 3.072247 5.227344 6.205855 2.506608 3.065413 1.754214 0.000000 5.186432 7.553573 0.972050 2.520973 2.055355 4.109675 1.961576 2.666504 2.468891 3.541423 3.218127 4.673371 4.498808 3.572310 4.658740 5.669638 4.954133 3.727815 5.839538 3.232526 3.550537 2.373042 3.516812 2.649651 4.211423 3.237197 5.470752 5.228143 0.000000 4.927829 4.863304 2.184225 4.757197 4.870410 6.817590 2.688454 3.875028 3.676420 3.988158 2.137422 5.489984 3.360747 1.079906 6.146517 3.848777 2.130949 6.023318 3.363337 6.159596 4.669322 4.414042 4.335716 3.433319 3.909232 3.502862 5.850953 6.104227 3.070001 0.000000 6.483348 9.256497 4.464312 5.633694 5.394968 6.113603 4.659182 3.518665 5.807340 2.816329 5.550071 2.178290 6.307876 6.066011 1.095681 7.359618 7.148172 6.046894 7.720312 5.689216 4.172333 3.100359 6.369075 6.569501 3.773903 2.589548 2.534964 3.078828 4.431965 5.853177 0.000000 5.782504 9.522853 4.460928 4.619982 4.566768 4.719977 4.285025 2.917138 5.061747 2.896476 5.422090 2.191296 6.030154 6.283597 1.093893 7.256388 7.469291 4.703010 7.884017 4.599701 3.224722 2.258429 5.473946 5.978956 3.900801 3.213674 3.078000 2.517845 4.248053 6.214135 1.767481 0.000000 6.664253 10.055339 5.776503 6.313483 6.301164 6.432433 5.601877 4.166676 6.585496 3.519710 6.460420 2.178350 6.915214 7.217746 1.094557 7.970347 8.235895 6.384384 8.563071 6.352181 4.401507 3.812283 6.914990 7.508495 4.311721 3.781232 2.464909 2.520583 5.729580 7.204108 1.768664 1.763088 0.000000 2.761452 2.864083 5.810615 6.547786 7.568248 8.433585 4.761294 5.233002 5.201885 5.255181 3.426844 6.330034 2.152290 3.850339 7.710805 1.081447 3.396534 7.170359 2.151910 8.581459 5.001976 6.302931 4.690412 5.420171 4.333955 5.742665 6.513415 6.184028 6.620452 4.930214 8.064621 7.865753 8.488883 0.000000 5.625135 2.884297 4.590052 6.857147 7.192904 9.006993 4.684170 5.749531 5.545400 5.551512 3.426706 6.985756 3.856583 2.151245 7.957157 3.398024 1.082440 8.044253 2.153497 8.489381 6.318877 6.530294 5.857877 5.220799 5.014278 5.183579 7.069361 7.501996 5.505053 2.456924 7.718482 8.212202 8.928011 4.295220 0.000000 4.265077 9.044640 4.857193 2.129670 3.234044 2.156134 3.929556 3.809918 2.863255 5.274196 4.975725 5.791839 5.146200 6.217688 5.964189 6.437271 7.333492 1.078874 7.411275 3.161115 3.250518 3.647870 2.522880 3.634248 5.687342 5.940222 6.843157 5.427661 4.534479 6.471041 6.556668 5.122563 6.681934 6.825564 8.278829 0.000000 7.393463 11.019414 4.700841 3.141422 2.104071 2.154021 5.008903 4.997179 4.483261 6.178081 6.506658 6.603844 7.463591 7.194581 5.904176 8.800270 8.568001 3.146521 9.274639 1.079417 5.332684 4.071800 5.194150 4.784928 7.080208 6.197943 7.616154 6.834605 3.762929 6.786121 5.912694 4.941464 6.629417 9.567302 9.184141 4.175553 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4496622 0.1572288 0.1448207 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= 570 568 568 570 570 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1836.3676170428 37 37 37 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 -0.0447173307 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 578 A 558 A 558 890 578 82 82 1839.6372342055 37 37 37 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 -0.0449726705 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 578 A 558 A 558 890 578 82 82 1838.9025715177 37 37 37 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 -0.0450176434 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 578 A 558 A 558 890 578 82 82 1839.8969892611 37 37 37 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 -0.0451084162 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 578 A 558 A 558 890 578 82 82 1839.9375017979 37 37 37 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 -0.0450534935 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 578 A 558 A 558 890 578 82 82 1840.0803436865 37 37 37 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 -0.0450660768 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 578 A 558 A 558 890 578 82 82 1840.3194956447 37 37 37 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 -0.0450991871 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 578 A 558 A 558 890 578 82 82 1840.5448213656 37 37 37 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 -0.0451278237 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 578 A 558 A 558 890 578 82 82 1840.7857942790 37 37 37 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 -0.0451567061 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 578 A 558 A 558 890 578 82 82 1840.8001017305 37 37 37 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 -0.0451551400 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 578 A 558 A 558 890 578 82 82 1840.8289416812 37 37 37 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 -0.0451574977 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= 558 RedAO= T EigKep= 1.04D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 5.93D-07 NBFU= 556 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= 570 568 568 569 570 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.36788192958 -1703.58179780030 -0.213915870718 -1703.89439889365 -0.312601093351 -1703.90854698835 -0.014148094699 -1703.92058192587 -0.012034937526 -1703.92098362589 -0.000401700017 -1703.92103287605 -0.000049250158 -1703.92103561187 -0.000002735820 -1703.92103585394 -0.000000242073 -1703.92103589806 -0.000000044118 -1703.92103590016 -0.000000002102 -1703.92103590045 -0.000000000284 -1703.92103590052 -0.000000000078 -1703.92103590038 0.000000000144 -1703.92103590051 -0.000000000133 -1703.92103590 15 1.698940077844e+03 -7.716232613637e+03 2.460084551628e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.94684858e-01 -1.14383083e-01 3.73008012e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002563159 -0.005695926 -0.013984708 -0.004941440 0.014491819 -0.000910973 0.001949374 -0.002607329 0.014211287 -0.004891219 0.009000756 -0.005888226 0.001114946 0.003399190 0.018258926 0.003516079 -0.013929258 -0.006299072 -0.001520056 0.003669622 -0.010554387 0.003345870 -0.004076491 -0.002008005 -0.006080274 0.003899110 -0.002969938 0.000009581 0.003172828 0.000687303 -0.000203404 -0.000354631 0.001198307 0.001656069 0.001868239 -0.001455767 -0.001435499 0.002875777 0.004815418 0.000010900 -0.000362874 0.004769878 0.002299603 -0.003226331 0.000687560 -0.000737228 0.002435880 -0.004190474 -0.000679290 0.001550778 0.004895152 -0.003818148 0.004712665 -0.015453707 0.002572196 -0.007361064 0.000366096 0.006352709 -0.012647741 0.009831038 -0.001039326 0.000363837 -0.000070495 -0.001733789 -0.000044154 0.001033657 0.001082499 -0.000082236 -0.000223976 0.000683692 0.000213645 0.001942141 -0.001014646 0.000812628 -0.000378771 -0.000496110 -0.000448382 0.001305379 0.001136168 0.001529051 0.000452370 -0.000474969 -0.000321698 -0.001951529 -0.000246561 -0.001800476 0.000365371 0.000742336 -0.001892664 -0.000050742 -0.000305425 0.000355258 0.002337816 -0.001333114 -0.001324028 -0.000554286 0.002362727 -0.000060373 -0.000793170 -0.000124280 0.000346457 -0.000451909 -0.000439253 0.001170225 0.000601526 -0.000023397 0.000742552 -0.000105655 0.000139521 -0.000374659 0.000536566 0.018258926 0.004708691 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1703.92463650955 -1703.92463805933 -0.000001549776 -1703.92463806955 -0.000000010221 -1703.92463807748 -0.000000007934 -1703.92463807905 -0.000000001568 -1703.92463807935 -0.000000000302 -1703.92463807920 0.000000000154 -1703.92463807918 0.000000000017 -1703.92463807926 -0.000000000072 -1703.92463807909 0.000000000161 -1703.92463808 10 1.698345042807e+03 -7.690708096070e+03 2.447660197396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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) PT120668.900S Wed Jul 14 18:13:23 2021 2.81705942e-01 -1.39032766e-01 3.89360033e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1703.9246381 1.3E-9 1.61E-5 5.1287328,-11.7402882,6.6115554,2.7650263,1.1940292,-0.7941291 C01 [X(C14H17Cl2N3O1)] -0.2255952 0.2143095 -0.3917497 0.000003125 -0.000001181 -0.000017426 -0.000005372 0.000026423 0.000005592 -0.000011041 -0.000025090 0.000005390 -0.000013218 -0.000041786 -0.000016158 0.000001967 -0.000038542 -0.000037648 -0.000032835 0.000024074 0.000011020 -0.000004586 0.000017655 -0.000022434 -0.000009763 -0.000009813 0.000003470 -0.000003897 0.000017176 -0.000003708 -0.000011935 0.000007720 0.000010020 0.000016719 -0.000020053 -0.000013380 0.000002983 0.000009554 -0.000006233 -0.000000300 0.000011393 0.000052644 -0.000004365 0.000015630 0.000004848 0.000005340 -0.000014413 0.000007689 -0.000002508 0.000020402 -0.000033968 -0.000006935 0.000017313 0.000000803 0.000036045 0.000005873 0.000057306 0.000019906 -0.000053258 0.000020033 0.000002687 0.000036659 -0.000034991 -0.000001121 0.000000180 0.000006755 0.000003200 0.000001719 0.000000626 0.000003732 -0.000000179 -0.000002750 0.000006357 0.000002923 -0.000003855 0.000001842 -0.000001500 0.000006304 0.000000049 -0.000003534 -0.000000059 -0.000000036 -0.000007645 0.000001773 0.000001676 -0.000000118 0.000006494 0.000012132 0.000002717 -0.000008913 -0.000002252 -0.000000907 -0.000001388 -0.000002952 -0.000004621 -0.000001715 0.000003855 0.000003072 -0.000001674 -0.000005270 -0.000000559 0.000006788 0.000005414 0.000005286 0.000013769 0.000001308 -0.000003082 -0.000000820 -0.000005549 0.000004481 -0.000008772 -0.000004403 -0.000003970 -0.000005433 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF16 octanol EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization hexaconazole CONF16 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/octanol/CONF16/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7728 1.7622 1.4363 0.972 1.3615 1.4575 1.3428 1.3233 1.3273 1.3586 1.5475 1.5529 1.5375 1.5307 1.0908 1.0928 1.087 1.091 1.5356 1.095 1.096 1.4041 1.4016 1.5319 1.096 1.0975 1.3933 1.3902 1.0799 1.0957 1.0939 1.0946 1.3872 1.0814 1.3871 1.0824 1.0789 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 107.5028 120.9484 109.361 129.4954 102.959 103.1022 108.0807 108.0541 106.6008 111.8557 113.974 107.9991 114.0965 110.4262 105.9631 109.806 109.7941 106.4141 111.8403 106.7612 108.6591 111.8263 108.6715 108.9998 113.3268 109.3226 109.316 108.6943 109.4399 106.5135 125.0449 118.9722 115.9825 114.3214 108.3498 109.1805 108.8955 109.5626 106.212 122.8789 114.5814 122.5391 122.9334 118.3586 118.7074 110.9051 112.0571 110.9774 107.6515 107.7089 107.3429 118.8616 120.3244 120.8139 118.6884 120.4157 120.8959 110.2354 122.7704 126.9938 119.0995 119.906 120.9944 114.3387 121.9272 123.7337 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 -73.1059 48.1128 163.9821 -175.7819 -0.3986 61.1602 -176.2225 -58.7982 -113.1924 9.4249 126.8492 0.6337 -179.57 175.5015 -4.7022 0.0428 -179.7435 -0.5655 179.6489 0.3229 -179.8952 -71.3317 164.4291 49.5843 169.8385 45.5993 -69.2455 46.9689 -77.2703 167.8849 -69.4587 170.859 50.4924 49.3869 -70.2955 169.338 175.5888 55.9065 -64.4601 175.6996 -4.5336 56.5558 -123.6775 -68.3942 111.3725 174.6687 -63.926 52.3105 -60.7604 60.6449 176.8814 55.9077 177.313 -66.4505 -66.1186 172.2582 56.9925 172.124 50.5008 -64.7649 56.1708 -65.4525 179.2818 -0.3367 179.9547 179.8903 0.1816 179.9597 0.2344 -0.2528 -179.978 -55.963 64.3679 -175.6446 65.3598 -174.3093 -54.3217 -178.8673 -58.5364 61.4512 -179.7479 0.151 -0.0169 179.882 0.1556 -179.7957 179.8799 -0.0714 179.941 -0.092 0.0426 -179.9904 179.9923 0.0256 -0.0567 179.9766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00137 0.00216 0.00269 0.00332 0.00355 0.00475 0.00774 0.00881 0.00939 0.01298 0.01713 0.01761 0.02057 0.02390 0.02409 0.02498 0.02682 0.02977 0.03364 0.03668 0.03674 0.03803 0.03827 0.03884 0.03963 0.04152 0.04258 0.04528 0.04624 0.04944 0.05660 0.05807 0.07071 0.07215 0.07324 0.07512 0.07820 0.08070 0.08392 0.10178 0.10949 0.10985 0.11300 0.11718 0.11824 0.11977 0.12292 0.12625 0.13054 0.13979 0.14780 0.15421 0.15758 0.16875 0.17850 0.18192 0.18692 0.19521 0.19631 0.20647 0.21117 0.22193 0.22710 0.23177 0.23824 0.24043 0.25137 0.25699 0.26136 0.26693 0.27950 0.29122 0.30126 0.30874 0.32017 0.32195 0.32434 0.32772 0.32948 0.33076 0.33362 0.33933 0.33989 0.34126 0.34610 0.34884 0.35184 0.36028 0.36143 0.36413 0.36904 0.36953 0.37309 0.39498 0.39648 0.40760 0.43554 0.45461 0.45909 0.46498 0.48529 0.50395 0.50690 0.56301 0.62107 Angle between quadratic step and forces= 75.53 degrees. 1 2 0.00045322 0.00000016 0.00000013 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 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.35005 3.33006 2.71429 1.83691 2.57287 2.75424 2.53758 2.50071 2.50818 2.56742 2.92427 2.93451 2.90551 2.89262 2.06140 2.06503 2.05415 2.06170 2.90181 2.06925 2.07113 2.65343 2.64865 2.89481 2.07109 2.07394 2.63296 2.62702 2.04073 2.07054 2.06716 2.06841 2.62139 2.04364 2.62119 2.04552 2.03878 2.03980 1.87628 2.11095 1.90871 2.26012 1.79697 1.79947 1.88636 1.88590 1.86054 1.95225 1.98922 1.88494 1.99136 1.92730 1.84940 1.91648 1.91627 1.85728 1.95198 1.86333 1.89646 1.95174 1.89668 1.90241 1.97793 1.90804 1.90792 1.89707 1.91009 1.85901 2.18244 2.07646 2.02428 1.99528 1.89106 1.90556 1.90059 1.91223 1.85375 2.14464 1.99982 2.13871 2.14559 2.06575 2.07184 1.93566 1.95576 1.93692 1.87887 1.87988 1.87349 2.07453 2.10006 2.10860 2.07150 2.10165 2.11003 1.92397 2.14275 2.21646 2.07868 2.09275 2.11175 1.99559 2.12803 2.15956 -1.27594 0.83973 2.86203 -3.06797 -0.00696 1.06745 -3.07566 -1.02622 -1.97558 0.16449 2.21394 0.01106 -3.13409 3.06308 -0.08207 0.00075 -3.13712 -0.00987 3.13546 0.00564 -3.13976 -1.24497 2.86983 0.86541 2.96424 0.79586 -1.20856 0.81976 -1.34862 2.93015 -1.21228 2.98205 0.88126 0.86196 -1.22689 2.95551 3.06460 0.97575 -1.12504 3.06654 -0.07913 0.98708 -2.15858 -1.19370 1.94382 3.04854 -1.11572 0.91299 -1.06047 1.05845 3.08716 0.97577 3.09470 -1.15978 -1.15399 3.00647 0.99471 3.00413 0.88140 -1.13036 0.98036 -1.14236 3.12906 -0.00588 3.14080 3.13968 0.00317 3.14089 0.00409 -0.00441 -3.14121 -0.97674 1.12343 -3.06558 1.14074 -3.04227 -0.94809 -3.12182 -1.02165 1.07253 -3.13719 0.00264 -0.00029 3.13953 0.00272 -3.13803 3.13950 -0.00125 3.14056 -0.00161 0.00074 -3.14143 3.14146 0.00045 -0.00099 3.14118 0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00002 -0.00005 -0.00004 -0.00003 -0.00004 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00016 0.00004 -0.00003 -0.00002 0.00006 -0.00008 -0.00006 -0.00007 -0.00006 -0.00004 -0.00001 -0.00006 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00005 -0.00002 0.00001 0.00001 -0.00007 0.00012 -0.00004 -0.00013 -0.00000 -0.00003 -0.00002 -0.00011 0.00001 0.00003 -0.00003 0.00010 -0.00001 -0.00002 0.00006 0.00003 -0.00005 -0.00001 -0.00001 -0.00006 0.00002 0.00005 -0.00005 0.00005 -0.00003 0.00004 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00007 -0.00005 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00007 0.00010 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00012 0.00010 0.00002 -0.00003 0.00002 0.00001 0.00005 -0.00003 -0.00002 -0.00004 -0.00006 0.00010 0.00002 -0.00002 0.00000 0.00147 0.00144 0.00151 0.00047 -0.00009 0.00009 0.00011 0.00015 0.00076 0.00078 0.00082 0.00019 -0.00008 -0.00041 -0.00068 -0.00005 0.00010 -0.00020 0.00008 0.00016 0.00001 -0.00038 -0.00039 -0.00040 -0.00025 -0.00026 -0.00027 -0.00039 -0.00040 -0.00041 -0.00025 -0.00021 -0.00026 -0.00032 -0.00028 -0.00033 -0.00026 -0.00022 -0.00028 0.00001 0.00009 0.00004 0.00012 -0.00006 0.00002 0.00014 0.00016 0.00018 0.00012 0.00014 0.00016 0.00010 0.00011 0.00014 0.00014 0.00014 0.00012 0.00010 0.00010 0.00008 0.00011 0.00010 0.00009 0.00015 0.00014 0.00007 0.00006 -0.00009 -0.00009 -0.00001 -0.00002 0.00064 0.00065 0.00065 0.00065 0.00067 0.00066 0.00064 0.00066 0.00065 -0.00007 -0.00011 -0.00006 -0.00010 -0.00004 -0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00003 0.00004 0.00005 0.00004 0.00001 0.00001 0.00013 0.00016 0.00004 -0.00003 -0.00002 0.00006 -0.00008 -0.00006 -0.00007 -0.00006 -0.00004 -0.00001 -0.00006 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00005 -0.00002 0.00001 0.00001 -0.00007 0.00012 -0.00004 -0.00013 -0.00000 -0.00003 -0.00002 -0.00011 0.00001 0.00003 -0.00003 0.00010 -0.00001 -0.00002 0.00006 0.00003 -0.00005 -0.00001 -0.00001 -0.00006 0.00002 0.00005 -0.00005 0.00005 -0.00003 0.00004 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00007 -0.00005 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00007 0.00010 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00012 0.00010 0.00002 -0.00003 0.00002 0.00001 0.00005 -0.00003 -0.00002 -0.00004 -0.00006 0.00010 0.00002 -0.00002 0.00000 0.00147 0.00144 0.00151 0.00047 -0.00009 0.00009 0.00011 0.00015 0.00076 0.00078 0.00082 0.00019 -0.00008 -0.00041 -0.00068 -0.00005 0.00010 -0.00020 0.00008 0.00016 0.00001 -0.00038 -0.00039 -0.00040 -0.00025 -0.00026 -0.00027 -0.00039 -0.00040 -0.00041 -0.00025 -0.00021 -0.00026 -0.00032 -0.00028 -0.00033 -0.00026 -0.00022 -0.00028 0.00001 0.00009 0.00004 0.00012 -0.00006 0.00002 0.00014 0.00016 0.00018 0.00012 0.00014 0.00016 0.00010 0.00011 0.00014 0.00014 0.00014 0.00012 0.00010 0.00010 0.00008 0.00011 0.00010 0.00009 0.00015 0.00014 0.00007 0.00006 -0.00009 -0.00009 -0.00001 -0.00002 0.00064 0.00065 0.00065 0.00065 0.00067 0.00066 0.00064 0.00066 0.00065 -0.00007 -0.00011 -0.00006 -0.00010 -0.00004 -0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00003 0.00004 0.00005 0.00004 0.00001 0.00001 3.35018 3.33022 2.71434 1.83687 2.57286 2.75429 2.53750 2.50064 2.50811 2.56736 2.92424 2.93451 2.90545 2.89262 2.06139 2.06503 2.05415 2.06168 2.90184 2.06924 2.07112 2.65340 2.64869 2.89486 2.07107 2.07393 2.63297 2.62702 2.04072 2.07053 2.06714 2.06839 2.62138 2.04361 2.62114 2.04550 2.03879 2.03981 1.87621 2.11107 1.90867 2.25999 1.79697 1.79944 1.88635 1.88579 1.86055 1.95228 1.98919 1.88504 1.99135 1.92728 1.84947 1.91650 1.91622 1.85727 1.95197 1.86328 1.89648 1.95179 1.89662 1.90245 1.97790 1.90808 1.90792 1.89707 1.91007 1.85901 2.18242 2.07653 2.02423 1.99527 1.89108 1.90557 1.90059 1.91221 1.85375 2.14461 1.99976 2.13881 2.14560 2.06575 2.07183 1.93566 1.95575 1.93692 1.87889 1.87987 1.87349 2.07440 2.10015 2.10863 2.07147 2.10167 2.11004 1.92402 2.14272 2.21644 2.07864 2.09269 2.11185 1.99561 2.12801 2.15956 -1.27447 0.84116 2.86354 -3.06751 -0.00704 1.06754 -3.07555 -1.02607 -1.97482 0.16528 2.21476 0.01125 -3.13417 3.06267 -0.08275 0.00070 -3.13702 -0.01007 3.13555 0.00579 -3.13975 -1.24535 2.86944 0.86501 2.96399 0.79560 -1.20883 0.81937 -1.34902 2.92973 -1.21253 2.98185 0.88100 0.86164 -1.22716 2.95517 3.06434 0.97553 -1.12532 3.06654 -0.07904 0.98712 -2.15846 -1.19377 1.94383 3.04868 -1.11556 0.91317 -1.06034 1.05859 3.08732 0.97587 3.09481 -1.15964 -1.15385 3.00661 0.99483 3.00423 0.88150 -1.13028 0.98047 -1.14226 3.12915 -0.00572 3.14094 3.13975 0.00323 3.14080 0.00400 -0.00442 -3.14122 -0.97610 1.12409 -3.06493 1.14140 -3.04160 -0.94743 -3.12118 -1.02099 1.07318 -3.13726 0.00253 -0.00035 3.13944 0.00268 -3.13803 3.13946 -0.00125 3.14056 -0.00160 0.00078 -3.14138 3.14151 0.00049 -0.00097 3.14119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.001662 0.000453 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.804038e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7728 1.7622 1.4363 0.972 1.3615 1.4575 1.3428 1.3233 1.3273 1.3586 1.5475 1.5529 1.5375 1.5307 1.0908 1.0928 1.087 1.091 1.5356 1.095 1.096 1.4041 1.4016 1.5319 1.096 1.0975 1.3933 1.3902 1.0799 1.0957 1.0939 1.0946 1.3872 1.0814 1.3871 1.0824 1.0789 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 107.5028 120.9484 109.361 129.4954 102.959 103.1022 108.0807 108.0541 106.6008 111.8557 113.974 107.9991 114.0965 110.4262 105.9631 109.806 109.7941 106.4141 111.8403 106.7612 108.6591 111.8263 108.6715 108.9998 113.3268 109.3226 109.316 108.6943 109.4399 106.5135 125.0449 118.9722 115.9825 114.3214 108.3498 109.1805 108.8955 109.5626 106.212 122.8789 114.5814 122.5391 122.9334 118.3586 118.7074 110.9051 112.0571 110.9774 107.6515 107.7089 107.3429 118.8616 120.3244 120.8139 118.6884 120.4157 120.8959 110.2354 122.7704 126.9938 119.0995 119.906 120.9944 114.3387 121.9272 123.7337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 -73.1059 48.1128 163.9821 -175.7819 -0.3986 61.1602 -176.2225 -58.7982 -113.1924 9.4249 126.8492 0.6337 -179.57 175.5015 -4.7022 0.0428 -179.7435 -0.5655 179.6489 0.3229 -179.8952 -71.3317 164.4291 49.5843 169.8385 45.5993 -69.2455 46.9689 -77.2703 167.8849 -69.4587 170.859 50.4924 49.3869 -70.2955 169.338 175.5888 55.9065 -64.4601 175.6996 -4.5336 56.5558 -123.6775 -68.3942 111.3725 174.6687 -63.926 52.3105 -60.7604 60.6449 176.8814 55.9077 177.313 -66.4505 -66.1186 172.2582 56.9925 172.124 50.5008 -64.7649 56.1708 -65.4525 179.2818 -0.3367 179.9547 179.8903 0.1816 179.9597 0.2344 -0.2528 -179.978 -55.963 64.3679 -175.6446 65.3598 -174.3093 -54.3217 -178.8673 -58.5364 61.4512 -179.7479 0.151 -0.0169 179.882 0.1556 -179.7957 179.8799 -0.0714 179.941 -0.092 0.0426 -179.9904 179.9923 0.0256 -0.0567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1840.8289416812 37 37 37 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 -0.0451574977 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.371192 0.000000 4.659951 6.620817 0.000000 4.421718 8.218441 2.975138 0.000000 5.603735 8.943765 2.873701 1.361507 0.000000 5.978691 10.327416 4.811107 2.190377 2.253651 0.000000 3.257528 6.116441 1.436342 2.493923 3.049524 4.472709 0.000000 3.277661 6.918640 2.416060 2.915217 3.449569 4.301734 1.547458 0.000000 3.408786 6.778067 2.420127 1.457480 2.453352 3.613215 1.552877 2.568110 0.000000 3.838618 6.667019 3.074141 4.414303 4.772291 5.706002 2.582993 1.530707 3.944566 0.000000 2.795876 4.580477 2.385156 3.810411 4.481750 5.880541 1.537528 2.586910 2.500192 3.011810 0.000000 4.719479 7.908217 4.409702 5.298900 5.597554 6.095156 3.952990 2.561745 5.128143 1.535572 4.498961 0.000000 1.772770 4.015579 3.735969 4.530604 5.467356 6.484685 2.610545 3.219524 3.197716 3.534656 1.404136 4.822414 0.000000 4.054538 4.018560 2.633112 4.778943 5.181109 6.900781 2.533020 3.677078 3.503518 3.778949 1.401603 5.302278 2.379176 0.000000 5.903782 9.212520 4.682196 5.376841 5.358718 5.737239 4.546488 3.165897 5.579636 2.577249 5.449061 1.531870 6.011924 6.189858 0.000000 2.671887 2.721622 4.822772 5.857143 6.766926 7.849180 3.891171 4.532017 4.466677 4.572972 2.453055 5.810761 1.393303 2.768916 7.112193 0.000000 4.542948 2.732514 4.015412 6.053029 6.532947 8.199715 3.838222 4.871274 4.693288 4.765833 2.452681 6.218941 2.774179 1.390160 7.263367 2.414521 0.000000 4.727250 9.150728 4.212999 1.342829 2.206604 1.327270 3.560285 3.532925 2.533178 5.034940 4.826150 5.616462 5.288238 5.945659 5.598328 6.631537 7.173155 0.000000 3.979155 1.762191 4.916474 6.494752 7.208752 8.600903 4.354347 5.203181 5.070465 5.087597 2.818312 6.428375 2.394042 2.389104 7.661068 1.387180 1.387074 7.452237 0.000000 6.364693 10.151990 4.088518 2.100702 1.323317 1.358621 4.158845 4.192565 3.498327 5.507293 5.640161 6.037350 6.508082 6.443171 5.557102 7.854608 7.798408 2.103581 8.407128 0.000000 2.635124 7.079749 3.351736 3.014599 3.867468 4.194133 2.182391 1.090848 2.709584 2.159761 2.983801 2.814207 3.166091 4.277256 3.558388 4.492899 5.344902 3.276514 5.415441 4.429068 0.000000 4.230023 7.926678 2.523772 2.624940 2.829296 3.603430 2.125764 1.092765 2.827318 2.161039 3.475360 2.777456 4.250385 4.438810 2.806429 5.582168 5.727398 3.139733 6.192572 3.374722 1.748649 0.000000 2.680594 6.618012 3.372634 2.054169 3.313410 3.907587 2.201862 2.918952 1.087012 4.264961 2.723509 5.355246 2.909666 3.910042 5.979693 4.142624 4.907541 2.630561 4.985348 4.141629 2.652470 3.363404 0.000000 4.089591 6.634894 2.578200 2.081350 2.732205 4.199821 2.164831 3.491470 1.091007 4.737243 2.748575 6.034150 3.551819 3.382243 6.467745 4.623399 4.492559 3.241250 5.001772 3.894146 3.756375 3.728018 1.773158 0.000000 3.310930 5.765733 3.556065 4.961592 5.502385 6.440750 2.855656 2.156690 4.210314 1.095002 2.706413 2.152879 2.888064 3.445131 3.497205 3.724709 4.177135 5.601557 4.280504 6.328526 2.490157 3.060895 4.345330 4.937970 0.000000 4.668368 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6.471041 6.556668 5.122563 6.681934 6.825564 8.278829 0.000000 7.393463 11.019414 4.700841 3.141422 2.104071 2.154021 5.008903 4.997179 4.483261 6.178081 6.506658 6.603844 7.463591 7.194581 5.904176 8.800270 8.568001 3.146521 9.274639 1.079417 5.332684 4.071800 5.194150 4.784928 7.080208 6.197943 7.616154 6.834605 3.762929 6.786121 5.912694 4.941464 6.629417 9.567302 9.184141 4.175553 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4496622 0.1572288 0.1448207 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= 558 RedAO= T EigKep= 1.04D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 5.93D-07 NBFU= 556 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= 570 568 568 569 570 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.92463807923 -1703.92463808 1 1.698345042823e+03 -7.690708096187e+03 2.447660197497e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11440 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.89D-14 1.00D-09 XBig12= 2.53D+02 7.01D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.89D-14 1.00D-09 XBig12= 4.24D+01 1.13D+00. 111 vectors produced by pass 2 Test12= 3.89D-14 1.00D-09 XBig12= 3.48D-01 4.07D-02. 111 vectors produced by pass 3 Test12= 3.89D-14 1.00D-09 XBig12= 1.93D-03 2.98D-03. 111 vectors produced by pass 4 Test12= 3.89D-14 1.00D-09 XBig12= 5.75D-06 2.79D-04. 101 vectors produced by pass 5 Test12= 3.89D-14 1.00D-09 XBig12= 1.21D-08 1.19D-05. 43 vectors produced by pass 6 Test12= 3.89D-14 1.00D-09 XBig12= 1.73D-11 3.27D-07. 3 vectors produced by pass 7 Test12= 3.89D-14 1.00D-09 XBig12= 1.91D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 702 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.005 -2.699 204.140 -9.462 4.003 287.588 378.443 -3.129 220.002 -11.576 5.228 346.260 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT103390.800S Wed Jul 14 20:01:27 2021 2.81706017e-01 -1.39032743e-01 3.89360084e-01 3.57004673e+02 -2.69887987e+00 2.04139729e+02 -9.46229860e+00 4.00307140e+00 2.87587540e+02 -16.1330 -9.7678 0.0013 0.0014 0.0020 6.7595 26.6065 33.6394 43.9306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7261 33.0547 43.8710 47.8123 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-0.000001674 -0.000005270 -0.000000559 0.000006788 0.000005414 0.000005285 0.000013770 0.000001308 -0.000003083 -0.000000821 -0.000005549 0.000004481 -0.000008771 -0.000004402 -0.000003971 -0.000005432 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/octanol/CONF16/o #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 hexaconazole CONF16 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1840.8289416812 37 37 37 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 -0.0451574977 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.371192 0.000000 4.659951 6.620817 0.000000 4.421718 8.218441 2.975138 0.000000 5.603735 8.943765 2.873701 1.361507 0.000000 5.978691 10.327416 4.811107 2.190377 2.253651 0.000000 3.257528 6.116441 1.436342 2.493923 3.049524 4.472709 0.000000 3.277661 6.918640 2.416060 2.915217 3.449569 4.301734 1.547458 0.000000 3.408786 6.778067 2.420127 1.457480 2.453352 3.613215 1.552877 2.568110 0.000000 3.838618 6.667019 3.074141 4.414303 4.772291 5.706002 2.582993 1.530707 3.944566 0.000000 2.795876 4.580477 2.385156 3.810411 4.481750 5.880541 1.537528 2.586910 2.500192 3.011810 0.000000 4.719479 7.908217 4.409702 5.298900 5.597554 6.095156 3.952990 2.561745 5.128143 1.535572 4.498961 0.000000 1.772770 4.015579 3.735969 4.530604 5.467356 6.484685 2.610545 3.219524 3.197716 3.534656 1.404136 4.822414 0.000000 4.054538 4.018560 2.633112 4.778943 5.181109 6.900781 2.533020 3.677078 3.503518 3.778949 1.401603 5.302278 2.379176 0.000000 5.903782 9.212520 4.682196 5.376841 5.358718 5.737239 4.546488 3.165897 5.579636 2.577249 5.449061 1.531870 6.011924 6.189858 0.000000 2.671887 2.721622 4.822772 5.857143 6.766926 7.849180 3.891171 4.532017 4.466677 4.572972 2.453055 5.810761 1.393303 2.768916 7.112193 0.000000 4.542948 2.732514 4.015412 6.053029 6.532947 8.199715 3.838222 4.871274 4.693288 4.765833 2.452681 6.218941 2.774179 1.390160 7.263367 2.414521 0.000000 4.727250 9.150728 4.212999 1.342829 2.206604 1.327270 3.560285 3.532925 2.533178 5.034940 4.826150 5.616462 5.288238 5.945659 5.598328 6.631537 7.173155 0.000000 3.979155 1.762191 4.916474 6.494752 7.208752 8.600903 4.354347 5.203181 5.070465 5.087597 2.818312 6.428375 2.394042 2.389104 7.661068 1.387180 1.387074 7.452237 0.000000 6.364693 10.151990 4.088518 2.100702 1.323317 1.358621 4.158845 4.192565 3.498327 5.507293 5.640161 6.037350 6.508082 6.443171 5.557102 7.854608 7.798408 2.103581 8.407128 0.000000 2.635124 7.079749 3.351736 3.014599 3.867468 4.194133 2.182391 1.090848 2.709584 2.159761 2.983801 2.814207 3.166091 4.277256 3.558388 4.492899 5.344902 3.276514 5.415441 4.429068 0.000000 4.230023 7.926678 2.523772 2.624940 2.829296 3.603430 2.125764 1.092765 2.827318 2.161039 3.475360 2.777456 4.250385 4.438810 2.806429 5.582168 5.727398 3.139733 6.192572 3.374722 1.748649 0.000000 2.680594 6.618012 3.372634 2.054169 3.313410 3.907587 2.201862 2.918952 1.087012 4.264961 2.723509 5.355246 2.909666 3.910042 5.979693 4.142624 4.907541 2.630561 4.985348 4.141629 2.652470 3.363404 0.000000 4.089591 6.634894 2.578200 2.081350 2.732205 4.199821 2.164831 3.491470 1.091007 4.737243 2.748575 6.034150 3.551819 3.382243 6.467745 4.623399 4.492559 3.241250 5.001772 3.894146 3.756375 3.728018 1.773158 0.000000 3.310930 5.765733 3.556065 4.961592 5.502385 6.440750 2.855656 2.156690 4.210314 1.095002 2.706413 2.152879 2.888064 3.445131 3.497205 3.724709 4.177135 5.601557 4.280504 6.328526 2.490157 3.060895 4.345330 4.937970 0.000000 4.668368 6.706309 2.723561 4.727695 4.819850 6.093665 2.766671 2.157342 4.258365 1.095995 3.173140 2.163201 3.999408 3.553094 2.795994 4.929031 4.567525 5.535360 5.155087 5.650518 3.059988 2.529757 4.792281 4.873200 1.755700 0.000000 5.289407 7.876743 5.098274 6.315977 6.591443 7.186268 4.727723 3.484145 6.022666 2.149136 5.016847 1.095975 5.256888 5.642524 2.152947 6.041356 6.383141 6.691309 6.550890 7.084315 3.760022 3.799545 6.236472 6.870284 2.401099 2.509711 0.000000 4.324670 8.098132 4.993080 5.348500 5.853072 5.994477 4.254583 2.779228 5.209946 2.160978 4.767369 1.097483 4.822186 5.767736 2.162626 5.822832 6.636801 5.443640 6.645832 6.181587 2.586598 3.072247 5.227344 6.205855 2.506608 3.065413 1.754214 0.000000 5.186432 7.553573 0.972050 2.520973 2.055355 4.109675 1.961576 2.666504 2.468891 3.541423 3.218127 4.673371 4.498808 3.572310 4.658740 5.669638 4.954133 3.727815 5.839538 3.232526 3.550537 2.373042 3.516812 2.649651 4.211423 3.237197 5.470752 5.228143 0.000000 4.927829 4.863304 2.184225 4.757197 4.870410 6.817590 2.688454 3.875028 3.676420 3.988158 2.137422 5.489984 3.360747 1.079906 6.146517 3.848777 2.130949 6.023318 3.363337 6.159596 4.669322 4.414042 4.335716 3.433319 3.909232 3.502862 5.850953 6.104227 3.070001 0.000000 6.483348 9.256497 4.464312 5.633694 5.394968 6.113603 4.659182 3.518665 5.807340 2.816329 5.550071 2.178290 6.307876 6.066011 1.095681 7.359618 7.148172 6.046894 7.720312 5.689216 4.172333 3.100359 6.369075 6.569501 3.773903 2.589548 2.534964 3.078828 4.431965 5.853177 0.000000 5.782504 9.522853 4.460928 4.619982 4.566768 4.719977 4.285025 2.917138 5.061747 2.896476 5.422090 2.191296 6.030154 6.283597 1.093893 7.256388 7.469291 4.703010 7.884017 4.599701 3.224722 2.258429 5.473946 5.978956 3.900801 3.213674 3.078000 2.517845 4.248053 6.214135 1.767481 0.000000 6.664253 10.055339 5.776503 6.313483 6.301164 6.432433 5.601877 4.166676 6.585496 3.519710 6.460420 2.178350 6.915214 7.217746 1.094557 7.970347 8.235895 6.384384 8.563071 6.352181 4.401507 3.812283 6.914990 7.508495 4.311721 3.781232 2.464909 2.520583 5.729580 7.204108 1.768664 1.763088 0.000000 2.761452 2.864083 5.810615 6.547786 7.568248 8.433585 4.761294 5.233002 5.201885 5.255181 3.426844 6.330034 2.152290 3.850339 7.710805 1.081447 3.396534 7.170359 2.151910 8.581459 5.001976 6.302931 4.690412 5.420171 4.333955 5.742665 6.513415 6.184028 6.620452 4.930214 8.064621 7.865753 8.488883 0.000000 5.625135 2.884297 4.590052 6.857147 7.192904 9.006993 4.684170 5.749531 5.545400 5.551512 3.426706 6.985756 3.856583 2.151245 7.957157 3.398024 1.082440 8.044253 2.153497 8.489381 6.318877 6.530294 5.857877 5.220799 5.014278 5.183579 7.069361 7.501996 5.505053 2.456924 7.718482 8.212202 8.928011 4.295220 0.000000 4.265077 9.044640 4.857193 2.129670 3.234044 2.156134 3.929556 3.809918 2.863255 5.274196 4.975725 5.791839 5.146200 6.217688 5.964189 6.437271 7.333492 1.078874 7.411275 3.161115 3.250518 3.647870 2.522880 3.634248 5.687342 5.940222 6.843157 5.427661 4.534479 6.471041 6.556668 5.122563 6.681934 6.825564 8.278829 0.000000 7.393463 11.019414 4.700841 3.141422 2.104071 2.154021 5.008903 4.997179 4.483261 6.178081 6.506658 6.603844 7.463591 7.194581 5.904176 8.800270 8.568001 3.146521 9.274639 1.079417 5.332684 4.071800 5.194150 4.784928 7.080208 6.197943 7.616154 6.834605 3.762929 6.786121 5.912694 4.941464 6.629417 9.567302 9.184141 4.175553 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4496622 0.1572288 0.1448207 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= 558 RedAO= T EigKep= 1.04D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 5.93D-07 NBFU= 556 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= 570 568 568 569 570 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.92463807906 -1703.92463808 1 1.698345042796e+03 -7.690708096265e+03 2.447660197601e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. PT1003.300S Wed Jul 14 20:02:35 2021 GINC-DUBNIO PAULAPLA 14-Jul-2021 0 Wavefunction hexaconazole CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9246381 RMSD=3.894e-09 Dipole=-0.2255952,0.2143094,-0.3917497 Quadrupole=5.1287331,-11.7402887,6.6115556,2.7650265,1.1940292,-0.7941297 PG=C01 [X(C14H17Cl2N3O1)] 0 -0.2646704973 0.6680619543 -2.366500969 0 -1.9635862208 5.0947471002 0.1569592843 0 0.1599356527 -0.8988727431 2.0015157451 0 -0.6196680513 -3.0124658732 0.0582228127 0 -0.3053229286 -3.6280410394 1.2312337628 0 0.0977431393 -5.0029674037 -0.5083234177 0 0.0422611323 -0.6672739805 0.5888606855 0 1.4221648109 -0.935007433 -0.0582943437 0 -1.0510367715 -1.6204896861 0.0343277599 0 2.4790698042 0.1247564662 0.2625102875 0 -0.456972125 0.7771819063 0.4206185777 0 3.8731522272 -0.2233574501 -0.2790923376 0 -0.6242784905 1.4343829877 -0.8088913218 0 -0.7829083053 1.5203025058 1.5634349124 0 4.5156180495 -1.4507099982 0.3747183722 0 -1.0821322273 2.747097553 -0.9007762949 0 -1.2407014016 2.8317101239 1.5070463757 0 -0.3645361777 -3.845198175 -0.9638606013 0 -1.385508384 3.4336335925 0.2658000072 0 0.1191646227 -4.8179693717 0.8374731077 0 1.3215146767 -1.0412716195 -1.1392787178 0 1.7472332602 -1.9078161905 0.3186780281 0 -1.3042843744 -1.388446691 -0.9969898113 0 -1.9458484437 -1.521730274 0.6506508162 0 2.1683120822 1.0859356568 -0.1600937814 0 2.5340443586 0.2649386084 1.3481121142 0 4.5279079525 0.6425504336 -0.1285622292 0 3.8107906805 -0.3753871835 -1.36420431 0 0.2221016497 -1.8595529546 2.136086764 0 -0.668183745 1.0520322479 2.5297463336 0 4.5705039071 -1.3305319816 1.4624046789 0 3.9535767137 -2.3666029174 0.1701404257 0 5.5343710877 -1.6035614348 0.0048085744 0 -1.19596874 3.2192978831 -1.8670037969 0 -1.4775445072 3.3690467598 2.4163601464 0 -0.5298044315 -3.5724830312 -1.9945311123 0 0.4478669372 -5.5681860009 1.5405175638 Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/octanol/CONF16/o #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 hexaconazole CONF16 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1840.8289416812 37 37 37 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 -0.0451574977 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.371192 0.000000 4.659951 6.620817 0.000000 4.421718 8.218441 2.975138 0.000000 5.603735 8.943765 2.873701 1.361507 0.000000 5.978691 10.327416 4.811107 2.190377 2.253651 0.000000 3.257528 6.116441 1.436342 2.493923 3.049524 4.472709 0.000000 3.277661 6.918640 2.416060 2.915217 3.449569 4.301734 1.547458 0.000000 3.408786 6.778067 2.420127 1.457480 2.453352 3.613215 1.552877 2.568110 0.000000 3.838618 6.667019 3.074141 4.414303 4.772291 5.706002 2.582993 1.530707 3.944566 0.000000 2.795876 4.580477 2.385156 3.810411 4.481750 5.880541 1.537528 2.586910 2.500192 3.011810 0.000000 4.719479 7.908217 4.409702 5.298900 5.597554 6.095156 3.952990 2.561745 5.128143 1.535572 4.498961 0.000000 1.772770 4.015579 3.735969 4.530604 5.467356 6.484685 2.610545 3.219524 3.197716 3.534656 1.404136 4.822414 0.000000 4.054538 4.018560 2.633112 4.778943 5.181109 6.900781 2.533020 3.677078 3.503518 3.778949 1.401603 5.302278 2.379176 0.000000 5.903782 9.212520 4.682196 5.376841 5.358718 5.737239 4.546488 3.165897 5.579636 2.577249 5.449061 1.531870 6.011924 6.189858 0.000000 2.671887 2.721622 4.822772 5.857143 6.766926 7.849180 3.891171 4.532017 4.466677 4.572972 2.453055 5.810761 1.393303 2.768916 7.112193 0.000000 4.542948 2.732514 4.015412 6.053029 6.532947 8.199715 3.838222 4.871274 4.693288 4.765833 2.452681 6.218941 2.774179 1.390160 7.263367 2.414521 0.000000 4.727250 9.150728 4.212999 1.342829 2.206604 1.327270 3.560285 3.532925 2.533178 5.034940 4.826150 5.616462 5.288238 5.945659 5.598328 6.631537 7.173155 0.000000 3.979155 1.762191 4.916474 6.494752 7.208752 8.600903 4.354347 5.203181 5.070465 5.087597 2.818312 6.428375 2.394042 2.389104 7.661068 1.387180 1.387074 7.452237 0.000000 6.364693 10.151990 4.088518 2.100702 1.323317 1.358621 4.158845 4.192565 3.498327 5.507293 5.640161 6.037350 6.508082 6.443171 5.557102 7.854608 7.798408 2.103581 8.407128 0.000000 2.635124 7.079749 3.351736 3.014599 3.867468 4.194133 2.182391 1.090848 2.709584 2.159761 2.983801 2.814207 3.166091 4.277256 3.558388 4.492899 5.344902 3.276514 5.415441 4.429068 0.000000 4.230023 7.926678 2.523772 2.624940 2.829296 3.603430 2.125764 1.092765 2.827318 2.161039 3.475360 2.777456 4.250385 4.438810 2.806429 5.582168 5.727398 3.139733 6.192572 3.374722 1.748649 0.000000 2.680594 6.618012 3.372634 2.054169 3.313410 3.907587 2.201862 2.918952 1.087012 4.264961 2.723509 5.355246 2.909666 3.910042 5.979693 4.142624 4.907541 2.630561 4.985348 4.141629 2.652470 3.363404 0.000000 4.089591 6.634894 2.578200 2.081350 2.732205 4.199821 2.164831 3.491470 1.091007 4.737243 2.748575 6.034150 3.551819 3.382243 6.467745 4.623399 4.492559 3.241250 5.001772 3.894146 3.756375 3.728018 1.773158 0.000000 3.310930 5.765733 3.556065 4.961592 5.502385 6.440750 2.855656 2.156690 4.210314 1.095002 2.706413 2.152879 2.888064 3.445131 3.497205 3.724709 4.177135 5.601557 4.280504 6.328526 2.490157 3.060895 4.345330 4.937970 0.000000 4.668368 6.706309 2.723561 4.727695 4.819850 6.093665 2.766671 2.157342 4.258365 1.095995 3.173140 2.163201 3.999408 3.553094 2.795994 4.929031 4.567525 5.535360 5.155087 5.650518 3.059988 2.529757 4.792281 4.873200 1.755700 0.000000 5.289407 7.876743 5.098274 6.315977 6.591443 7.186268 4.727723 3.484145 6.022666 2.149136 5.016847 1.095975 5.256888 5.642524 2.152947 6.041356 6.383141 6.691309 6.550890 7.084315 3.760022 3.799545 6.236472 6.870284 2.401099 2.509711 0.000000 4.324670 8.098132 4.993080 5.348500 5.853072 5.994477 4.254583 2.779228 5.209946 2.160978 4.767369 1.097483 4.822186 5.767736 2.162626 5.822832 6.636801 5.443640 6.645832 6.181587 2.586598 3.072247 5.227344 6.205855 2.506608 3.065413 1.754214 0.000000 5.186432 7.553573 0.972050 2.520973 2.055355 4.109675 1.961576 2.666504 2.468891 3.541423 3.218127 4.673371 4.498808 3.572310 4.658740 5.669638 4.954133 3.727815 5.839538 3.232526 3.550537 2.373042 3.516812 2.649651 4.211423 3.237197 5.470752 5.228143 0.000000 4.927829 4.863304 2.184225 4.757197 4.870410 6.817590 2.688454 3.875028 3.676420 3.988158 2.137422 5.489984 3.360747 1.079906 6.146517 3.848777 2.130949 6.023318 3.363337 6.159596 4.669322 4.414042 4.335716 3.433319 3.909232 3.502862 5.850953 6.104227 3.070001 0.000000 6.483348 9.256497 4.464312 5.633694 5.394968 6.113603 4.659182 3.518665 5.807340 2.816329 5.550071 2.178290 6.307876 6.066011 1.095681 7.359618 7.148172 6.046894 7.720312 5.689216 4.172333 3.100359 6.369075 6.569501 3.773903 2.589548 2.534964 3.078828 4.431965 5.853177 0.000000 5.782504 9.522853 4.460928 4.619982 4.566768 4.719977 4.285025 2.917138 5.061747 2.896476 5.422090 2.191296 6.030154 6.283597 1.093893 7.256388 7.469291 4.703010 7.884017 4.599701 3.224722 2.258429 5.473946 5.978956 3.900801 3.213674 3.078000 2.517845 4.248053 6.214135 1.767481 0.000000 6.664253 10.055339 5.776503 6.313483 6.301164 6.432433 5.601877 4.166676 6.585496 3.519710 6.460420 2.178350 6.915214 7.217746 1.094557 7.970347 8.235895 6.384384 8.563071 6.352181 4.401507 3.812283 6.914990 7.508495 4.311721 3.781232 2.464909 2.520583 5.729580 7.204108 1.768664 1.763088 0.000000 2.761452 2.864083 5.810615 6.547786 7.568248 8.433585 4.761294 5.233002 5.201885 5.255181 3.426844 6.330034 2.152290 3.850339 7.710805 1.081447 3.396534 7.170359 2.151910 8.581459 5.001976 6.302931 4.690412 5.420171 4.333955 5.742665 6.513415 6.184028 6.620452 4.930214 8.064621 7.865753 8.488883 0.000000 5.625135 2.884297 4.590052 6.857147 7.192904 9.006993 4.684170 5.749531 5.545400 5.551512 3.426706 6.985756 3.856583 2.151245 7.957157 3.398024 1.082440 8.044253 2.153497 8.489381 6.318877 6.530294 5.857877 5.220799 5.014278 5.183579 7.069361 7.501996 5.505053 2.456924 7.718482 8.212202 8.928011 4.295220 0.000000 4.265077 9.044640 4.857193 2.129670 3.234044 2.156134 3.929556 3.809918 2.863255 5.274196 4.975725 5.791839 5.146200 6.217688 5.964189 6.437271 7.333492 1.078874 7.411275 3.161115 3.250518 3.647870 2.522880 3.634248 5.687342 5.940222 6.843157 5.427661 4.534479 6.471041 6.556668 5.122563 6.681934 6.825564 8.278829 0.000000 7.393463 11.019414 4.700841 3.141422 2.104071 2.154021 5.008903 4.997179 4.483261 6.178081 6.506658 6.603844 7.463591 7.194581 5.904176 8.800270 8.568001 3.146521 9.274639 1.079417 5.332684 4.071800 5.194150 4.784928 7.080208 6.197943 7.616154 6.834605 3.762929 6.786121 5.912694 4.941464 6.629417 9.567302 9.184141 4.175553 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4496622 0.1572288 0.1448207 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= 558 RedAO= T EigKep= 1.04D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 5.93D-07 NBFU= 556 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= 570 568 568 569 570 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.92463807906 -1703.92463808 1 1.698345042796e+03 -7.690708096265e+03 2.447660197601e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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 5.0123 247.36 0.0061 0.000 81 83 -0.36944 81 84 0.18257 82 83 0.26050 82 84 0.50297 -1703.74043853 2 Singlet-A 5.4526 227.39 0.1742 0.000 81 83 0.11877 81 84 0.22187 82 83 0.57535 82 84 -0.29319 3 Singlet-A 5.6450 219.63 0.0005 0.000 82 85 -0.28175 82 86 0.62552 4 Singlet-A 5.8970 210.25 0.3518 0.000 79 84 -0.16383 80 84 0.29755 81 83 -0.34800 81 84 -0.10580 82 84 -0.24173 82 85 0.37662 82 86 0.18055 5 Singlet-A 5.9450 208.55 0.0226 0.000 79 83 -0.17363 80 83 0.34703 81 84 0.32659 81 85 -0.18675 81 86 0.40956 82 83 -0.10048 6 Singlet-A 5.9586 208.07 0.0125 0.000 79 83 0.16883 80 83 -0.34442 81 84 -0.24135 81 85 -0.18521 81 86 0.46799 7 Singlet-A 5.9824 207.25 0.0840 0.000 79 84 0.16316 80 84 -0.33287 81 83 0.19943 82 84 0.12412 82 85 0.49257 82 86 0.19812 8 Singlet-A 6.1573 201.36 0.2590 0.000 79 84 -0.14337 80 83 0.39873 80 84 0.17451 81 83 0.18922 81 84 -0.39723 81 85 0.10498 82 83 0.20261 82 84 0.11568 9 Singlet-A 6.2050 199.81 0.4346 0.000 78 85 -0.10153 79 83 0.15526 79 84 -0.10416 80 83 -0.13699 80 84 0.39856 81 83 0.34784 81 84 0.22395 82 83 -0.12485 82 84 0.19929 82 85 0.11448 10 Singlet-A 6.2703 197.73 0.0206 0.000 78 83 0.10290 78 85 0.11453 79 83 0.58312 79 84 -0.16242 80 83 0.21861 80 84 -0.14048 PT46398.100S Wed Jul 14 20:51:11 2021 GINC-DUBNIO PAULAPLA 14-Jul-2021 0 Electronic spectrum hexaconazole CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9246381 RMSD=3.561e-09 PG=C01 [X(C14H17Cl2N3O1)] 0 -0.2646704973 0.6680619543 -2.366500969 0 -1.9635862208 5.0947471002 0.1569592843 0 0.1599356527 -0.8988727431 2.0015157451 0 -0.6196680513 -3.0124658732 0.0582228127 0 -0.3053229286 -3.6280410394 1.2312337628 0 0.0977431393 -5.0029674037 -0.5083234177 0 0.0422611323 -0.6672739805 0.5888606855 0 1.4221648109 -0.935007433 -0.0582943437 0 -1.0510367715 -1.6204896861 0.0343277599 0 2.4790698042 0.1247564662 0.2625102875 0 -0.456972125 0.7771819063 0.4206185777 0 3.8731522272 -0.2233574501 -0.2790923376 0 -0.6242784905 1.4343829877 -0.8088913218 0 -0.7829083053 1.5203025058 1.5634349124 0 4.5156180495 -1.4507099982 0.3747183722 0 -1.0821322273 2.747097553 -0.9007762949 0 -1.2407014016 2.8317101239 1.5070463757 0 -0.3645361777 -3.845198175 -0.9638606013 0 -1.385508384 3.4336335925 0.2658000072 0 0.1191646227 -4.8179693717 0.8374731077 0 1.3215146767 -1.0412716195 -1.1392787178 0 1.7472332602 -1.9078161905 0.3186780281 0 -1.3042843744 -1.388446691 -0.9969898113 0 -1.9458484437 -1.521730274 0.6506508162 0 2.1683120822 1.0859356568 -0.1600937814 0 2.5340443586 0.2649386084 1.3481121142 0 4.5279079525 0.6425504336 -0.1285622292 0 3.8107906805 -0.3753871835 -1.36420431 0 0.2221016497 -1.8595529546 2.136086764 0 -0.668183745 1.0520322479 2.5297463336 0 4.5705039071 -1.3305319816 1.4624046789 0 3.9535767137 -2.3666029174 0.1701404257 0 5.5343710877 -1.6035614348 0.0048085744 0 -1.19596874 3.2192978831 -1.8670037969 0 -1.4775445072 3.3690467598 2.4163601464 0 -0.5298044315 -3.5724830312 -1.9945311123 0 0.4478669372 -5.5681860009 1.5405175638 Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/octanol/CONF16/o #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 hexaconazole CONF16 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1069 A 949 A 949 1381 1069 82 82 1840.8289416812 37 37 37 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 -0.0451574977 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.371192 0.000000 4.659951 6.620817 0.000000 4.421718 8.218441 2.975138 0.000000 5.603735 8.943765 2.873701 1.361507 0.000000 5.978691 10.327416 4.811107 2.190377 2.253651 0.000000 3.257528 6.116441 1.436342 2.493923 3.049524 4.472709 0.000000 3.277661 6.918640 2.416060 2.915217 3.449569 4.301734 1.547458 0.000000 3.408786 6.778067 2.420127 1.457480 2.453352 3.613215 1.552877 2.568110 0.000000 3.838618 6.667019 3.074141 4.414303 4.772291 5.706002 2.582993 1.530707 3.944566 0.000000 2.795876 4.580477 2.385156 3.810411 4.481750 5.880541 1.537528 2.586910 2.500192 3.011810 0.000000 4.719479 7.908217 4.409702 5.298900 5.597554 6.095156 3.952990 2.561745 5.128143 1.535572 4.498961 0.000000 1.772770 4.015579 3.735969 4.530604 5.467356 6.484685 2.610545 3.219524 3.197716 3.534656 1.404136 4.822414 0.000000 4.054538 4.018560 2.633112 4.778943 5.181109 6.900781 2.533020 3.677078 3.503518 3.778949 1.401603 5.302278 2.379176 0.000000 5.903782 9.212520 4.682196 5.376841 5.358718 5.737239 4.546488 3.165897 5.579636 2.577249 5.449061 1.531870 6.011924 6.189858 0.000000 2.671887 2.721622 4.822772 5.857143 6.766926 7.849180 3.891171 4.532017 4.466677 4.572972 2.453055 5.810761 1.393303 2.768916 7.112193 0.000000 4.542948 2.732514 4.015412 6.053029 6.532947 8.199715 3.838222 4.871274 4.693288 4.765833 2.452681 6.218941 2.774179 1.390160 7.263367 2.414521 0.000000 4.727250 9.150728 4.212999 1.342829 2.206604 1.327270 3.560285 3.532925 2.533178 5.034940 4.826150 5.616462 5.288238 5.945659 5.598328 6.631537 7.173155 0.000000 3.979155 1.762191 4.916474 6.494752 7.208752 8.600903 4.354347 5.203181 5.070465 5.087597 2.818312 6.428375 2.394042 2.389104 7.661068 1.387180 1.387074 7.452237 0.000000 6.364693 10.151990 4.088518 2.100702 1.323317 1.358621 4.158845 4.192565 3.498327 5.507293 5.640161 6.037350 6.508082 6.443171 5.557102 7.854608 7.798408 2.103581 8.407128 0.000000 2.635124 7.079749 3.351736 3.014599 3.867468 4.194133 2.182391 1.090848 2.709584 2.159761 2.983801 2.814207 3.166091 4.277256 3.558388 4.492899 5.344902 3.276514 5.415441 4.429068 0.000000 4.230023 7.926678 2.523772 2.624940 2.829296 3.603430 2.125764 1.092765 2.827318 2.161039 3.475360 2.777456 4.250385 4.438810 2.806429 5.582168 5.727398 3.139733 6.192572 3.374722 1.748649 0.000000 2.680594 6.618012 3.372634 2.054169 3.313410 3.907587 2.201862 2.918952 1.087012 4.264961 2.723509 5.355246 2.909666 3.910042 5.979693 4.142624 4.907541 2.630561 4.985348 4.141629 2.652470 3.363404 0.000000 4.089591 6.634894 2.578200 2.081350 2.732205 4.199821 2.164831 3.491470 1.091007 4.737243 2.748575 6.034150 3.551819 3.382243 6.467745 4.623399 4.492559 3.241250 5.001772 3.894146 3.756375 3.728018 1.773158 0.000000 3.310930 5.765733 3.556065 4.961592 5.502385 6.440750 2.855656 2.156690 4.210314 1.095002 2.706413 2.152879 2.888064 3.445131 3.497205 3.724709 4.177135 5.601557 4.280504 6.328526 2.490157 3.060895 4.345330 4.937970 0.000000 4.668368 6.706309 2.723561 4.727695 4.819850 6.093665 2.766671 2.157342 4.258365 1.095995 3.173140 2.163201 3.999408 3.553094 2.795994 4.929031 4.567525 5.535360 5.155087 5.650518 3.059988 2.529757 4.792281 4.873200 1.755700 0.000000 5.289407 7.876743 5.098274 6.315977 6.591443 7.186268 4.727723 3.484145 6.022666 2.149136 5.016847 1.095975 5.256888 5.642524 2.152947 6.041356 6.383141 6.691309 6.550890 7.084315 3.760022 3.799545 6.236472 6.870284 2.401099 2.509711 0.000000 4.324670 8.098132 4.993080 5.348500 5.853072 5.994477 4.254583 2.779228 5.209946 2.160978 4.767369 1.097483 4.822186 5.767736 2.162626 5.822832 6.636801 5.443640 6.645832 6.181587 2.586598 3.072247 5.227344 6.205855 2.506608 3.065413 1.754214 0.000000 5.186432 7.553573 0.972050 2.520973 2.055355 4.109675 1.961576 2.666504 2.468891 3.541423 3.218127 4.673371 4.498808 3.572310 4.658740 5.669638 4.954133 3.727815 5.839538 3.232526 3.550537 2.373042 3.516812 2.649651 4.211423 3.237197 5.470752 5.228143 0.000000 4.927829 4.863304 2.184225 4.757197 4.870410 6.817590 2.688454 3.875028 3.676420 3.988158 2.137422 5.489984 3.360747 1.079906 6.146517 3.848777 2.130949 6.023318 3.363337 6.159596 4.669322 4.414042 4.335716 3.433319 3.909232 3.502862 5.850953 6.104227 3.070001 0.000000 6.483348 9.256497 4.464312 5.633694 5.394968 6.113603 4.659182 3.518665 5.807340 2.816329 5.550071 2.178290 6.307876 6.066011 1.095681 7.359618 7.148172 6.046894 7.720312 5.689216 4.172333 3.100359 6.369075 6.569501 3.773903 2.589548 2.534964 3.078828 4.431965 5.853177 0.000000 5.782504 9.522853 4.460928 4.619982 4.566768 4.719977 4.285025 2.917138 5.061747 2.896476 5.422090 2.191296 6.030154 6.283597 1.093893 7.256388 7.469291 4.703010 7.884017 4.599701 3.224722 2.258429 5.473946 5.978956 3.900801 3.213674 3.078000 2.517845 4.248053 6.214135 1.767481 0.000000 6.664253 10.055339 5.776503 6.313483 6.301164 6.432433 5.601877 4.166676 6.585496 3.519710 6.460420 2.178350 6.915214 7.217746 1.094557 7.970347 8.235895 6.384384 8.563071 6.352181 4.401507 3.812283 6.914990 7.508495 4.311721 3.781232 2.464909 2.520583 5.729580 7.204108 1.768664 1.763088 0.000000 2.761452 2.864083 5.810615 6.547786 7.568248 8.433585 4.761294 5.233002 5.201885 5.255181 3.426844 6.330034 2.152290 3.850339 7.710805 1.081447 3.396534 7.170359 2.151910 8.581459 5.001976 6.302931 4.690412 5.420171 4.333955 5.742665 6.513415 6.184028 6.620452 4.930214 8.064621 7.865753 8.488883 0.000000 5.625135 2.884297 4.590052 6.857147 7.192904 9.006993 4.684170 5.749531 5.545400 5.551512 3.426706 6.985756 3.856583 2.151245 7.957157 3.398024 1.082440 8.044253 2.153497 8.489381 6.318877 6.530294 5.857877 5.220799 5.014278 5.183579 7.069361 7.501996 5.505053 2.456924 7.718482 8.212202 8.928011 4.295220 0.000000 4.265077 9.044640 4.857193 2.129670 3.234044 2.156134 3.929556 3.809918 2.863255 5.274196 4.975725 5.791839 5.146200 6.217688 5.964189 6.437271 7.333492 1.078874 7.411275 3.161115 3.250518 3.647870 2.522880 3.634248 5.687342 5.940222 6.843157 5.427661 4.534479 6.471041 6.556668 5.122563 6.681934 6.825564 8.278829 0.000000 7.393463 11.019414 4.700841 3.141422 2.104071 2.154021 5.008903 4.997179 4.483261 6.178081 6.506658 6.603844 7.463591 7.194581 5.904176 8.800270 8.568001 3.146521 9.274639 1.079417 5.332684 4.071800 5.194150 4.784928 7.080208 6.197943 7.616154 6.834605 3.762929 6.786121 5.912694 4.941464 6.629417 9.567302 9.184141 4.175553 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4496622 0.1572288 0.1448207 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= 949 RedAO= T EigKep= 1.03D-06 NBF= 949 NBsUse= 946 1.00D-06 EigRej= 6.01D-07 NBFU= 946 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= 1046 1046 1046 1046 1046 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.92936799706 -1703.98550832409 -0.056140327029 -1703.98541009268 0.000098231407 -1703.98587334882 -0.000463256139 -1703.98591204704 -0.000038698220 -1703.98591540300 -0.000003355954 -1703.98591596123 -0.000000558232 -1703.98591598755 -0.000000026324 -1703.98591599305 -0.000000005496 -1703.98591599352 -0.000000000472 -1703.98591599331 0.000000000210 -1703.98591599364 -0.000000000335 -1703.98591599363 0.000000000013 -1703.98591599 13 1.698077867133e+03 -7.690858183818e+03 2.448016182903e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603716368 LenY= 6602572538 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. PT45199.100S Wed Jul 14 21:38:34 2021 GINC-DUBNIO PAULAPLA 14-Jul-2021 0 Single Point hexaconazole CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.985916 RMSD=2.225e-09 Dipole=-0.229423,0.2069397,-0.3712537 Quadrupole=5.1120121,-11.7225445,6.6105323,2.8948841,1.1828814,-0.7456536 PG=C01 [X(C14H17Cl2N3O1)] 0 -0.2646704973 0.6680619543 -2.366500969 0 -1.9635862208 5.0947471002 0.1569592843 0 0.1599356527 -0.8988727431 2.0015157451 0 -0.6196680513 -3.0124658732 0.0582228127 0 -0.3053229286 -3.6280410394 1.2312337628 0 0.0977431393 -5.0029674037 -0.5083234177 0 0.0422611323 -0.6672739805 0.5888606855 0 1.4221648109 -0.935007433 -0.0582943437 0 -1.0510367715 -1.6204896861 0.0343277599 0 2.4790698042 0.1247564662 0.2625102875 0 -0.456972125 0.7771819063 0.4206185777 0 3.8731522272 -0.2233574501 -0.2790923376 0 -0.6242784905 1.4343829877 -0.8088913218 0 -0.7829083053 1.5203025058 1.5634349124 0 4.5156180495 -1.4507099982 0.3747183722 0 -1.0821322273 2.747097553 -0.9007762949 0 -1.2407014016 2.8317101239 1.5070463757 0 -0.3645361777 -3.845198175 -0.9638606013 0 -1.385508384 3.4336335925 0.2658000072 0 0.1191646227 -4.8179693717 0.8374731077 0 1.3215146767 -1.0412716195 -1.1392787178 0 1.7472332602 -1.9078161905 0.3186780281 0 -1.3042843744 -1.388446691 -0.9969898113 0 -1.9458484437 -1.521730274 0.6506508162 0 2.1683120822 1.0859356568 -0.1600937814 0 2.5340443586 0.2649386084 1.3481121142 0 4.5279079525 0.6425504336 -0.1285622292 0 3.8107906805 -0.3753871835 -1.36420431 0 0.2221016497 -1.8595529546 2.136086764 0 -0.668183745 1.0520322479 2.5297463336 0 4.5705039071 -1.3305319816 1.4624046789 0 3.9535767137 -2.3666029174 0.1701404257 0 5.5343710877 -1.6035614348 0.0048085744 0 -1.19596874 3.2192978831 -1.8670037969 0 -1.4775445072 3.3690467598 2.4163601464 0 -0.5298044315 -3.5724830312 -1.9945311123 0 0.4478669372 -5.5681860009 1.5405175638