Gaussian 16 GINC-CIBELES2-327 PAULAPLA Optimization myclobutanil CONF3 octanol EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 550 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C15H17ClN4)] C1[X(C15H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 271.64029999999985 0 1 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2588702/Gau-12250.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2588702/" chk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF3/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization myclobutanil CONF3 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7302 1.3365 1.436 1.3375 1.3082 1.3092 1.3481 1.1499 1.5434 1.5597 1.5232 1.4649 1.5233 1.0893 1.0936 1.089 1.0893 1.5262 1.0937 1.0937 1.3911 1.3924 1.5226 1.0942 1.0928 1.3863 1.0831 1.3853 1.082 1.0912 1.0911 1.0925 1.3844 1.0814 1.3851 1.0815 1.0791 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 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 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 122.1253 109.7423 128.0754 102.6613 102.6792 111.2915 113.8958 107.0609 109.2027 104.9587 110.0331 114.3874 108.2552 107.8054 110.936 109.5998 105.4291 112.9745 107.514 108.8679 109.601 109.8528 107.8809 112.877 109.5606 110.3186 108.74 108.9668 106.1428 121.2716 120.2272 118.3422 114.0509 109.6391 108.1692 109.6642 108.9975 105.996 121.2347 120.7875 117.9777 121.1401 121.1028 117.7566 112.4896 110.9946 111.3439 106.7875 107.571 107.3894 119.2163 119.9332 120.8505 119.307 119.8584 120.8346 110.0718 122.9992 126.9259 119.6388 119.6024 120.7587 114.8434 121.8256 123.3293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 5 5 12 12 6 6 25 25 -1 -2 180.3049 estimate D2E/DX2|estimate D2E/DX2 177.8952 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 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 -177.6918 -0.2307 79.505 -159.4396 -42.8181 -97.4588 23.5966 140.218 0.4347 179.8352 177.7031 -2.8964 -0.0414 -179.5916 -0.4235 -179.7946 0.2929 179.8355 -176.6669 59.093 -54.4963 59.3627 -64.8774 -178.4666 -62.5008 173.2591 59.6699 -72.2081 167.9279 49.5623 54.3828 -65.4812 176.1531 172.3214 52.4574 -65.9083 -147.9549 36.704 86.9549 -88.3862 -27.749 156.9099 -179.0625 59.6066 -56.8938 -56.2634 -177.5943 65.9053 59.7513 -61.5797 -178.0801 63.3734 -60.0293 -175.1837 -174.8317 61.7656 -53.3889 -59.5513 177.046 61.8916 -175.8278 4.2251 -0.4013 179.6517 175.7291 -4.5531 0.2531 179.971 -66.3732 174.0428 54.4622 57.0158 -62.5681 177.8513 172.6435 53.0595 -66.521 0.3238 -179.6484 -179.7277 0.3001 -0.0309 -179.9911 -179.7579 0.2819 179.9922 -0.0916 -0.0359 179.8804 179.8639 -0.0524 -0.1763 179.9074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 570 A 550 A 873 570 1658.8683346013 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= 550 RedAO= T EigKep= 2.26D-06 NBF= 550 NBsUse= 547 1.00D-06 EigRej= 9.63D-07 NBFU= 547 Berny optimization. local minimum Step number 18 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00203 0.00273 0.00407 0.00440 0.00627 0.00969 0.01653 0.01853 0.02208 0.02239 0.02255 0.02265 0.02283 0.02285 0.02288 0.02301 0.02634 0.02655 0.03499 0.03584 0.03783 0.04590 0.04754 0.04855 0.04903 0.04930 0.05376 0.05477 0.05591 0.05811 0.06225 0.06589 0.07848 0.08444 0.08539 0.08613 0.08863 0.09135 0.09695 0.12241 0.12429 0.12613 0.12932 0.15560 0.15893 0.15997 0.16000 0.16004 0.16012 0.16041 0.16063 0.16190 0.19306 0.19833 0.21510 0.22003 0.22177 0.22672 0.23164 0.23301 0.23473 0.24256 0.24911 0.25026 0.26473 0.26746 0.28937 0.29050 0.29788 0.30162 0.30173 0.32794 0.34103 0.34362 0.34418 0.34460 0.34501 0.34534 0.34626 0.34717 0.34856 0.34940 0.35207 0.35649 0.35792 0.35821 0.35887 0.36086 0.36226 0.36418 0.37214 0.40903 0.43330 0.43846 0.47146 0.47270 0.48098 0.48977 0.51108 0.51893 0.56747 0.60846 0.66468 1.34705 -3.69560292e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 A67 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 3.33648 2.57349 2.74081 2.54655 2.49604 2.50134 2.57459 2.17904 2.93994 2.97559 2.90334 2.77895 2.89427 2.05845 2.06837 2.05914 2.05966 2.90191 2.07043 2.06955 2.64184 2.64196 2.89515 2.07310 2.07043 2.63201 2.04862 2.63131 2.04447 2.06725 2.06809 2.07050 2.62640 2.04601 2.62599 2.04594 2.03858 2.03985 2.13180 1.91026 2.24048 1.79325 1.79742 1.92924 1.99274 1.87605 1.90558 1.83091 1.92229 2.00327 1.87734 1.87536 1.93720 1.91230 1.85127 1.97558 1.87230 1.88901 1.90830 1.91386 1.90331 1.97077 1.90572 1.91924 1.90270 1.90350 1.85846 2.11172 2.09959 2.06879 1.99039 1.90838 1.88971 1.91340 1.90186 1.85512 2.11505 2.10331 2.06483 2.11309 2.10767 2.06242 1.95578 1.93628 1.93597 1.87284 1.88039 1.87932 2.07515 2.10145 2.10659 2.07746 2.09979 2.10593 1.92327 2.14238 2.21753 2.08350 2.08285 2.11683 2.00056 2.12670 2.15590 3.14477 3.10653 -3.10994 -0.00377 1.44830 -2.72832 -0.67688 -1.65068 0.45588 2.50732 0.00511 -3.13487 3.10844 -0.03153 0.00132 -3.13277 -0.00399 3.13590 0.00163 3.13558 -3.08153 1.03648 -0.95004 1.04518 -1.11999 -3.10652 -1.09266 3.02535 1.03882 -1.21449 2.98268 0.89670 0.99153 -1.09449 3.10272 3.05141 0.96539 -1.12058 -2.63085 0.59642 1.48315 -1.57276 -0.51847 2.70881 -3.12683 1.03669 -0.99645 -0.99373 -3.11340 1.13665 1.04501 -1.07465 -3.10779 1.15987 -0.98904 -3.00319 -3.00194 1.13234 -0.88182 -0.97933 -3.12824 1.14079 -3.06250 0.07998 -0.00510 3.13738 3.06222 -0.07533 0.00422 -3.13333 -1.12468 3.06558 0.97766 1.02150 -1.07143 3.12383 3.04512 0.95220 -1.13573 0.00401 -3.13737 -3.13845 0.00336 -0.00229 -3.14057 3.13536 -0.00292 3.13963 -0.00199 -0.00218 3.13939 -3.14047 0.00114 -0.00220 3.13942 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00003 0.00002 0.00000 0.00006 0.00005 0.00003 0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00002 0.00001 -0.00005 -0.00003 -0.00004 -0.00005 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 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 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00005 0.00002 -0.00004 0.00003 0.00005 -0.00002 0.00007 -0.00000 -0.00008 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00020 0.00016 0.00015 0.00021 0.00017 0.00016 0.00020 0.00017 0.00016 0.00010 0.00010 0.00010 0.00010 0.00011 0.00011 -0.00016 -0.00015 -0.00015 -0.00016 -0.00015 -0.00015 -0.00015 -0.00014 -0.00014 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00006 0.00006 0.00005 0.00006 0.00005 0.00005 0.00006 0.00006 0.00006 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 3.33646 2.57350 2.74081 2.54657 2.49606 2.50135 2.57460 2.17904 2.93995 2.97559 2.90335 2.77895 2.89427 2.05845 2.06837 2.05914 2.05965 2.90191 2.07043 2.06954 2.64183 2.64196 2.89514 2.07310 2.07043 2.63200 2.04861 2.63130 2.04447 2.06725 2.06809 2.07050 2.62639 2.04601 2.62599 2.04594 2.03857 2.03985 2.13180 1.91026 2.24048 1.79325 1.79742 1.92923 1.99275 1.87605 1.90559 1.83089 1.92229 2.00327 1.87734 1.87535 1.93721 1.91230 1.85128 1.97557 1.87232 1.88899 1.90832 1.91385 1.90331 1.97078 1.90572 1.91924 1.90269 1.90350 1.85847 2.11172 2.09958 2.06878 1.99039 1.90837 1.88971 1.91341 1.90186 1.85512 2.11505 2.10331 2.06483 2.11308 2.10768 2.06242 1.95578 1.93628 1.93596 1.87285 1.88039 1.87933 2.07516 2.10145 2.10658 2.07747 2.09979 2.10593 1.92328 2.14237 2.21753 2.08351 2.08286 2.11682 2.00055 2.12671 2.15590 3.14478 3.10653 -3.10994 -0.00377 1.44829 -2.72830 -0.67686 -1.65070 0.45590 2.50734 0.00506 -3.13485 3.10840 -0.03151 0.00137 -3.13279 -0.00392 3.13590 0.00155 3.13557 -3.08151 1.03650 -0.95003 1.04520 -1.11999 -3.10651 -1.09266 3.02534 1.03882 -1.21429 2.98284 0.89686 0.99174 -1.09431 3.10289 3.05162 0.96556 -1.12042 -2.63076 0.59652 1.48325 -1.57266 -0.51836 2.70892 -3.12699 1.03654 -0.99660 -0.99389 -3.11354 1.13650 1.04487 -1.07479 -3.10793 1.15984 -0.98907 -3.00323 -3.00198 1.13229 -0.88186 -0.97937 -3.12828 1.14075 -3.06250 0.07998 -0.00512 3.13736 3.06223 -0.07531 0.00424 -3.13330 -1.12461 3.06564 0.97771 1.02156 -1.07138 3.12388 3.04519 0.95226 -1.13567 0.00402 -3.13736 -3.13844 0.00336 -0.00229 -3.14058 3.13534 -0.00294 3.13962 -0.00198 -0.00219 3.13940 -3.14047 0.00114 -0.00220 3.13941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000857 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.793352e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7656 1.3618 1.4504 1.3476 1.3208 1.3237 1.3624 1.1531 1.5557 1.5746 1.5364 1.4706 1.5316 1.0893 1.0945 1.0897 1.0899 1.5356 1.0956 1.0952 1.398 1.3981 1.532 1.097 1.0956 1.3928 1.0841 1.3924 1.0819 1.0939 1.0944 1.0957 1.3898 1.0827 1.3896 1.0827 1.0788 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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 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 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 122.1434 109.45 128.3699 102.7458 102.9845 110.5373 114.1754 107.4895 109.1815 104.9032 110.1394 114.7789 107.5635 107.4504 110.9934 109.5669 106.0702 113.1923 107.2748 108.2323 109.3375 109.6562 109.0515 112.917 109.1899 109.9645 109.0168 109.0624 106.4821 120.9925 120.2974 118.5329 114.0407 109.3421 108.2724 109.63 108.9687 106.2905 121.1832 120.5109 118.3059 121.0709 120.7607 118.168 112.058 110.9409 110.9228 107.3058 107.7386 107.6772 118.8973 120.4041 120.6985 119.0297 120.3089 120.6611 110.1955 122.7495 127.0549 119.376 119.3387 121.2854 114.6234 121.8511 123.524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 5 12 6 25 -1 180.1821 -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 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 -178.1865 -0.2162 82.9817 -156.3212 -38.7825 -94.577 26.1202 143.6588 0.2928 -179.6146 178.1007 -1.8068 0.0755 -179.4947 -0.2286 179.6738 0.0931 179.6552 -176.5587 59.3859 -54.4335 59.8845 -64.1709 -177.9903 -62.605 173.3396 59.5202 -69.5849 170.8949 51.3774 56.8106 -62.7096 177.773 174.833 55.3128 -64.2046 -150.7369 34.1722 84.9782 -90.1128 -29.7059 155.2032 -179.154 59.3982 -57.0922 -56.9368 -178.3845 65.1251 59.8749 -61.5728 -178.0633 66.4556 -56.6676 -172.0701 -171.9988 64.878 -50.5245 -56.1116 -179.2348 65.3626 -175.4681 4.5828 -0.2924 179.7584 175.4523 -4.3161 0.242 -179.5263 -64.4391 175.645 56.0157 58.5274 -61.3884 178.9823 174.4728 54.5569 -65.0724 0.23 -179.7578 -179.8198 0.1924 -0.1311 -179.9416 179.6431 -0.1674 179.8873 -0.114 -0.1249 179.8738 -179.9358 0.0654 -0.126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0437415867 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.395974 0.000000 7.121584 1.336497 0.000000 6.171787 2.169014 2.238435 0.000000 7.435506 4.740812 5.573707 6.778179 0.000000 6.034414 2.498623 3.216171 4.417133 2.614336 0.000000 6.833487 3.136817 3.216349 4.915955 3.396819 1.543379 0.000000 6.647181 1.436014 2.426839 3.565010 3.360083 1.559669 2.561781 0.000000 6.861566 4.547324 4.614547 6.155221 3.692630 2.577592 1.523305 3.944950 0.000000 4.513558 2.910780 3.746034 4.230168 3.464196 1.523218 2.570369 2.513079 3.110577 0.000000 7.982371 5.522299 5.243799 6.970684 4.996859 3.935654 2.541093 5.101299 1.526154 4.517233 0.000000 6.711946 3.701515 4.511127 5.715231 1.149855 1.464914 2.419638 2.399594 2.977077 2.448458 4.373638 0.000000 3.983818 3.851232 4.904175 5.001452 3.512235 2.540716 3.806444 3.317443 4.150007 1.391102 5.631574 2.821054 0.000000 3.983801 3.125268 3.606721 3.813293 4.774717 2.528734 2.972445 3.318020 3.377890 1.392410 4.500050 3.717402 2.390206 0.000000 7.925522 5.508952 4.944530 6.544369 6.155713 4.527056 3.107315 5.483874 2.557660 4.900778 1.522626 5.345402 6.152866 4.460377 0.000000 2.697938 4.742298 5.747801 5.379618 4.821694 3.819934 4.948389 4.506420 5.137109 2.420092 6.535760 4.194324 1.386261 2.771274 6.892059 0.000000 2.698102 4.166910 4.678568 4.284978 5.812019 3.810436 4.334044 4.504485 4.531779 2.419250 5.583326 4.846309 2.769464 1.385279 5.423111 2.407572 0.000000 5.780881 1.337478 2.186938 1.309165 5.614347 3.434770 4.258455 2.493971 5.533764 3.294145 6.564148 4.602187 3.939376 3.272554 6.424270 4.488590 3.908462 0.000000 1.730164 4.863039 5.641891 5.051590 5.820631 4.304520 5.149584 4.984490 5.285744 2.783397 6.505138 5.026354 2.389894 2.390835 6.568357 1.384355 1.385144 4.465234 0.000000 6.950479 2.064947 1.308180 1.348100 6.686303 4.236116 4.327268 3.450684 5.605584 4.385977 6.188766 5.596548 5.438761 3.933230 5.651878 6.020328 4.690785 2.075101 5.686654 0.000000 6.738008 2.803220 2.519489 4.249003 4.407457 2.149841 1.089284 2.764902 2.166293 2.836265 2.775321 3.356358 4.208976 2.758963 2.760152 5.185905 4.087337 3.854348 5.125339 3.505684 0.000000 7.873068 3.449437 3.401739 5.377319 3.400947 2.147150 1.093614 2.722539 2.152695 3.485228 2.783267 2.626332 4.626082 4.010361 3.473919 5.864430 5.387416 4.722803 6.170016 4.649891 1.736775 0.000000 6.551050 2.046752 3.268567 3.872793 3.312964 2.181274 3.490384 1.088969 4.735462 2.789663 6.012847 2.567158 3.128470 3.780582 6.483347 4.270048 4.769489 2.623668 4.962000 4.086554 3.794653 3.662146 0.000000 7.721196 2.064117 2.622421 4.178342 3.454266 2.184774 2.721518 1.089348 4.158618 3.459481 5.125371 2.682282 4.288295 4.244944 5.577812 5.540509 5.504609 3.266122 6.043839 3.807041 2.986518 2.429213 1.760964 0.000000 7.246762 5.114384 5.360210 6.897951 3.041426 2.820759 2.152286 4.236844 1.093733 3.455487 2.144281 2.641793 4.216453 4.048906 3.480676 5.281987 5.148632 6.122326 5.670939 6.430611 3.063485 2.490775 4.868634 4.375368 0.000000 5.940026 4.716470 4.876241 6.072703 4.113242 2.811812 2.161856 4.271365 1.093685 2.761107 2.147159 3.348061 3.703730 2.780887 2.793982 4.460035 3.724120 5.486050 4.458519 5.683584 2.547480 3.062356 4.967478 4.726308 1.748589 0.000000 8.904540 5.736488 5.387876 7.332554 5.019657 4.234765 2.786989 5.214889 2.156102 5.115973 1.094156 4.514249 6.237066 5.262792 2.153324 7.274151 6.452121 6.905310 7.357331 6.445853 3.107432 2.581710 6.145940 5.007632 2.483170 3.052909 0.000000 8.240392 6.493132 6.286823 7.916065 5.432432 4.708625 3.463991 6.006784 2.136221 5.128420 1.092792 4.958074 6.091981 5.110480 2.143800 6.897987 6.043085 7.481716 6.867535 7.195756 3.786414 3.744556 6.847523 6.077137 2.406032 2.464732 1.746529 0.000000 4.820099 4.263433 5.412476 5.648248 2.876643 2.762482 4.149261 3.422741 4.508809 2.156550 6.033735 2.492325 1.083103 3.382616 6.756611 2.122166 3.852242 4.458883 3.360288 6.075333 4.746095 4.783461 3.001852 4.258245 4.331489 4.243253 6.509215 6.466741 0.000000 4.816082 3.020207 3.081480 3.622616 5.206903 2.747373 2.659756 3.430850 3.143304 2.160119 3.973999 4.095713 3.383383 1.082014 3.654281 3.852842 2.117987 3.359162 3.358472 3.405208 2.093896 3.654687 4.142888 4.186711 4.033865 2.689563 4.715641 4.693996 4.297860 0.000000 8.015563 4.820615 4.075536 5.777476 6.180180 4.290076 2.875785 4.964911 2.897630 4.792780 2.186330 5.277997 6.140183 4.327580 1.091152 6.936531 5.385147 5.761471 6.604724 4.765500 2.239869 3.129305 6.019521 4.988830 3.889525 3.254932 2.504952 3.069325 6.753443 3.392407 0.000000 8.857507 6.499271 5.822589 7.454985 7.074553 5.582229 4.119047 6.499040 3.497523 5.988829 2.167771 6.331623 7.226782 5.516127 1.091068 7.940214 6.410597 7.423140 7.571982 6.481532 3.777747 4.333112 7.517858 6.507041 4.293389 3.760119 2.517631 2.447393 7.818016 4.682192 1.751783 0.000000 7.115168 5.575202 5.101630 6.374846 6.420672 4.630836 3.431596 5.670513 2.791436 4.652828 2.173199 5.550861 5.840034 3.975735 1.092488 6.382317 4.723029 6.304532 5.892328 5.631126 3.003202 4.070735 6.607212 5.962535 3.767202 2.584205 3.070735 2.538777 6.569196 3.199773 1.761785 1.759670 0.000000 2.853150 5.621249 6.708292 6.224200 5.244672 4.681076 5.891711 5.297042 6.029213 3.395643 7.456264 4.812945 2.141805 3.852676 7.899864 1.081431 3.390747 5.291025 2.149730 6.965736 6.208966 6.755568 4.887925 6.304844 6.040650 5.363647 8.176164 7.750386 2.434081 4.934268 7.982528 8.939161 7.390087 0.000000 2.852825 4.738416 5.012707 4.457514 6.802888 4.667576 4.955935 5.293454 5.093393 3.394842 5.920793 5.802870 3.850895 2.140154 5.495312 3.390548 1.081460 4.392795 2.150300 4.809505 4.517375 6.007022 5.650210 6.248069 5.833838 4.249360 6.838994 6.355271 4.933698 2.427688 5.447739 6.389465 4.669421 4.289371 0.000000 5.346553 2.127324 3.213564 2.139149 5.549315 3.690148 4.804347 2.820275 5.985121 3.316852 7.170090 4.641539 3.564363 3.499872 7.166162 3.973174 3.911507 1.079131 4.124734 3.133842 4.582392 5.316197 2.531665 3.702900 6.445468 5.850545 7.554064 8.017688 3.987346 3.889173 6.603498 8.205057 6.984428 4.618686 4.521587 0.000000 7.618176 3.105083 2.089131 2.140159 7.614634 5.137187 4.986549 4.438799 6.176064 5.296798 6.532516 6.518656 6.408142 4.680439 5.775878 6.930277 5.357410 3.116527 6.458932 1.079055 4.041805 5.256452 5.134728 4.676844 7.081160 6.263698 6.765373 7.537989 7.092355 3.989233 4.818253 6.472136 5.764204 7.899467 5.286670 4.146499 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3438506 0.2336398 0.2003464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.489375 0.000000 7.318908 1.361835 0.000000 6.304025 2.190797 2.258403 0.000000 7.496248 4.776152 5.618649 6.846308 0.000000 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4.002978 2.640617 4.671967 4.698334 4.304471 0.000000 8.003632 4.802559 4.105193 5.671116 6.241104 4.316463 2.905750 5.002032 2.892182 4.790230 2.191502 5.326805 6.153206 4.282558 1.093942 6.937688 5.333605 5.667863 6.572953 4.727253 2.269301 3.205129 6.046629 5.068371 3.900108 3.203282 2.518798 3.078660 6.780048 3.322815 0.000000 8.954858 6.505138 5.860035 7.395744 7.138046 5.630389 4.156633 6.544623 3.516571 6.044726 2.177919 6.390238 7.310629 5.545303 1.094386 8.031062 6.451233 7.373242 7.638848 6.473739 3.826517 4.378961 7.562721 6.566077 4.314640 3.769474 2.520495 2.466841 7.907261 4.682783 1.762570 0.000000 7.213758 5.677682 5.282112 6.434053 6.488139 4.718144 3.513986 5.780878 2.811863 4.736722 2.178654 5.626640 5.938883 4.038581 1.095661 6.481609 4.785024 6.342844 5.970442 5.775810 3.119865 4.160446 6.701754 6.087235 3.771822 2.576115 3.079333 2.534362 6.669321 3.248635 1.768486 1.768152 0.000000 2.873630 5.670664 6.836387 6.321272 5.292283 4.706767 5.944608 5.305509 6.127754 3.411187 7.568277 4.852679 2.153718 3.869910 7.984994 1.082702 3.403840 5.325101 2.154135 7.112371 6.235463 6.800450 4.855694 6.307501 6.148188 5.473019 8.272956 7.903145 2.454888 4.951511 7.993076 9.043659 7.495161 0.000000 2.871879 4.829291 5.224021 4.572569 6.828215 4.696746 4.984073 5.346013 5.114271 3.409335 5.949845 5.829867 3.867358 2.152349 5.505965 3.403585 1.082663 4.420760 2.153519 5.035585 4.540764 6.038182 5.662042 6.310232 5.850262 4.259608 6.846859 6.421249 4.951239 2.449598 5.382867 6.420074 4.720433 4.298468 0.000000 5.288000 2.133669 3.238620 2.153289 5.612175 3.676473 4.753745 2.840951 5.942256 3.268951 7.110064 4.677540 3.527293 3.424712 7.094168 3.918960 3.824254 1.078768 4.042493 3.160227 4.480516 5.279462 2.570144 3.742924 6.428865 5.794298 7.465893 7.979804 3.977159 3.809936 6.475708 8.123357 6.963350 4.578990 4.431744 0.000000 7.886675 3.137030 2.101106 2.155413 7.676516 5.219999 5.018445 4.483387 6.227761 5.447578 6.542315 6.588064 6.556606 4.893109 5.826480 7.117065 5.606971 3.143908 6.683913 1.079443 4.071361 5.233883 5.170370 4.691319 7.127257 6.354899 6.675022 7.580921 7.201924 4.212530 4.805323 6.482741 5.951145 8.076412 5.577496 4.173592 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3387568 0.2277133 0.1958559 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1641.4970699483 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 -0.0429792888 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 570 A 550 A 550 873 570 76 76 1645.5642494064 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 -0.0435004919 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 570 A 550 A 550 873 570 76 76 1645.2323490545 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 -0.0435789756 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 570 A 550 A 550 873 570 76 76 1643.2542253231 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 -0.0432833298 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 570 A 550 A 550 873 570 76 76 1643.2370876925 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 -0.0432567233 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 570 A 550 A 550 873 570 76 76 1643.1820624343 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 -0.0432412125 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 570 A 550 A 550 873 570 76 76 1643.6494491990 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 -0.0432949458 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 570 A 550 A 550 873 570 76 76 1643.7542178035 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 -0.0433061396 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 570 A 550 A 550 873 570 76 76 1643.6425137725 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 -0.0433077942 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 570 A 550 A 550 873 570 76 76 1643.6477793412 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 -0.0433185031 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 570 A 550 A 550 873 570 76 76 1643.6597092099 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 -0.0433221279 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 570 A 550 A 550 873 570 76 76 1643.6907331343 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 -0.0433256247 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 570 A 550 A 550 873 570 76 76 1643.7506693683 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 -0.0433289416 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 570 A 550 A 550 873 570 76 76 1643.8214283223 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 -0.0433326919 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 570 A 550 A 550 873 570 76 76 1643.8813601666 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 -0.0433357750 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 570 A 550 A 550 873 570 76 76 1643.8916330583 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 -0.0433364155 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 570 A 550 A 550 873 570 76 76 1643.8970123137 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 -0.0433367590 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= 550 RedAO= T EigKep= 1.01D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.51D-07 NBFU= 548 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1260.81834653926 -1261.01846376882 -0.200117229564 -1261.26992966560 -0.251465896777 -1261.29115189681 -0.021222231207 -1261.31334280399 -0.022190907183 -1261.31412597403 -0.000783170040 -1261.31424153534 -0.000115561312 -1261.31424839907 -0.000006863724 -1261.31424906517 -0.000000666103 -1261.31424917113 -0.000000105965 -1261.31424917654 -0.000000005411 -1261.31424917718 -0.000000000632 -1261.31424917712 0.000000000060 -1261.31424917713 -0.000000000012 -1261.31424917717 -0.000000000040 -1261.31424918 15 1.257211738612e+03 -6.270753223801e+03 2.093405545894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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. -4.10578120e-01 1.29379039e-01 -1.88695747e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011120187 0.010832453 -0.000545352 0.000712296 -0.000021494 0.011334360 0.015939461 -0.003928304 -0.008878971 -0.013698320 0.001453406 -0.007873364 0.003595674 -0.000471858 0.006555672 0.001959660 0.000522406 0.002757197 0.001885900 -0.002442436 -0.004602283 0.002419569 -0.005102087 0.006856885 0.000904752 0.002299697 0.001841526 -0.000399528 0.001132332 -0.000184761 0.002732979 0.000769738 0.000176587 -0.001251685 -0.000215982 -0.001973183 0.000811092 -0.001700480 0.004781315 0.002428254 -0.000586788 -0.004950511 -0.000384766 0.000003685 -0.004118088 -0.001635123 0.000854228 0.004847353 -0.000724226 0.001347357 -0.004603834 -0.008332460 0.002427542 0.014273787 0.005506552 -0.005407299 0.000009282 -0.001725544 -0.002513473 -0.017240967 -0.000923894 0.000380699 0.000646060 0.000645968 -0.000727448 0.000659616 -0.001004900 0.000727637 0.000396666 0.000920812 -0.000356405 -0.001041549 0.000239856 -0.000278544 0.001500086 -0.001205088 0.000442668 -0.000456045 0.000873870 -0.001869184 0.000196482 0.001177366 0.001699140 0.000280414 0.000681409 -0.000614468 0.000323339 0.000235832 -0.000940117 0.000314508 -0.001032596 -0.001714153 0.000120100 0.001906368 0.000559842 -0.001435323 -0.001436720 0.001737745 0.000298238 -0.000852967 0.000757105 0.000577869 -0.000721263 0.000788706 -0.000582533 0.000730709 0.000324187 0.000247310 0.000140889 -0.000170053 -0.000507887 0.017240967 0.004226685 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.31706136039 -1261.31706253001 -0.000001169612 -1261.31706253661 -0.000000006600 -1261.31706254181 -0.000000005200 -1261.31706254212 -0.000000000313 -1261.31706254234 -0.000000000221 -1261.31706254238 -0.000000000039 -1261.31706254244 -0.000000000058 -1261.31706254 8 1.256655572070e+03 -6.240324242961e+03 2.078500429034e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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) PT121825.700S Tue Jul 27 15:34:26 2021 -3.97739720e-01 9.39095876e-02 -1.84018726e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1261.3170625 5.755E-9 4.193E-6 -3.639976,2.7864379,0.8535382,2.4424812,-13.8789916,-3.8842084 C01 [X(C15H17Cl1N4)] 0.2630655 -0.2039424 -0.3001381 0.000006521 -0.000008127 0.000000557 0.000012638 0.000000530 -0.000001607 0.000011253 0.000004983 0.000002501 -0.000002424 0.000012724 -0.000005302 0.000000510 -0.000001810 0.000003910 -0.000000214 0.000000687 -0.000003860 0.000001493 -0.000000832 -0.000004074 -0.000000578 -0.000001181 0.000008716 -0.000001389 0.000000521 0.000002100 -0.000003793 0.000002393 0.000006858 0.000002000 -0.000000456 -0.000000918 -0.000002052 -0.000002503 -0.000003278 -0.000002717 0.000001263 -0.000002156 -0.000006000 0.000005816 -0.000001858 0.000002522 0.000002010 -0.000000577 0.000004334 -0.000005730 -0.000005715 0.000008105 -0.000008868 0.000004708 -0.000010924 -0.000008470 0.000000723 -0.000008901 0.000006971 0.000002288 -0.000004670 -0.000010611 -0.000012107 -0.000001619 0.000000080 0.000001798 -0.000001198 0.000000914 0.000001606 -0.000000963 -0.000001213 -0.000001311 -0.000001300 0.000002714 -0.000003897 -0.000000578 -0.000001376 0.000000512 0.000001185 -0.000001236 0.000001024 -0.000000449 0.000001974 0.000002038 -0.000000912 0.000001395 0.000002238 -0.000001792 -0.000001610 -0.000001859 -0.000001879 0.000000051 0.000000744 0.000001093 0.000003313 0.000002108 0.000000629 0.000001394 0.000003592 0.000001344 0.000001075 0.000002313 -0.000002126 -0.000000941 0.000000283 -0.000000708 0.000001522 0.000000273 0.000002512 0.000000040 -0.000001692 0.000001047 0.000002594 -0.000000680 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-327 PAULAPLA Optimization myclobutanil CONF3 octanol EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization myclobutanil CONF3 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF3/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 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7656 1.3618 1.4504 1.3476 1.3208 1.3237 1.3624 1.1531 1.5557 1.5746 1.5364 1.4706 1.5316 1.0893 1.0945 1.0897 1.0899 1.5356 1.0956 1.0952 1.398 1.3981 1.532 1.097 1.0956 1.3928 1.0841 1.3924 1.0819 1.0939 1.0944 1.0957 1.3898 1.0827 1.3896 1.0827 1.0788 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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 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 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 122.1434 109.45 128.3699 102.7458 102.9845 110.5373 114.1754 107.4895 109.1815 104.9032 110.1394 114.7789 107.5635 107.4504 110.9934 109.5669 106.0702 113.1923 107.2748 108.2323 109.3375 109.6562 109.0515 112.917 109.1899 109.9645 109.0168 109.0624 106.4821 120.9925 120.2974 118.5329 114.0407 109.3421 108.2724 109.63 108.9687 106.2905 121.1832 120.5109 118.3059 121.0709 120.7607 118.168 112.058 110.9409 110.9228 107.3058 107.7386 107.6772 118.8973 120.4041 120.6985 119.0297 120.3089 120.6611 110.1955 122.7495 127.0549 119.376 119.3387 121.2854 114.6234 121.8511 123.524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 5 5 12 12 6 6 25 25 -1 -2 180.1821 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.991 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 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 -178.1865 -0.2162 82.9817 -156.3212 -38.7825 -94.577 26.1202 143.6588 0.2928 -179.6146 178.1007 -1.8068 0.0755 -179.4947 -0.2286 179.6738 0.0931 179.6552 -176.5587 59.3859 -54.4335 59.8845 -64.1709 -177.9903 -62.605 173.3396 59.5202 -69.5849 170.8949 51.3774 56.8106 -62.7096 177.773 174.833 55.3128 -64.2046 -150.7369 34.1722 84.9782 -90.1128 -29.7059 155.2032 -179.154 59.3982 -57.0922 -56.9368 -178.3845 65.1251 59.8749 -61.5728 -178.0633 66.4556 -56.6676 -172.0701 -171.9988 64.878 -50.5245 -56.1116 -179.2348 65.3626 -175.4681 4.5828 -0.2924 179.7584 175.4523 -4.3161 0.242 -179.5263 -64.4391 175.645 56.0157 58.5274 -61.3884 178.9823 174.4728 54.5569 -65.0724 0.23 -179.7578 -179.8198 0.1924 -0.1311 -179.9416 179.6431 -0.1674 179.8873 -0.114 -0.1249 179.8738 -179.9358 0.0654 -0.126 179.8753 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00174 0.00224 0.00246 0.00353 0.00498 0.00892 0.00968 0.01528 0.01726 0.01766 0.02141 0.02206 0.02304 0.02567 0.02655 0.02873 0.02943 0.03490 0.03673 0.03788 0.03841 0.03914 0.04036 0.04115 0.04275 0.04529 0.04614 0.05361 0.05432 0.05791 0.05892 0.06895 0.07154 0.07292 0.07358 0.07724 0.08428 0.08535 0.08833 0.10299 0.10909 0.11050 0.11379 0.11709 0.11810 0.11978 0.12159 0.12410 0.12938 0.13384 0.13923 0.15310 0.15711 0.17420 0.17732 0.18538 0.18796 0.19904 0.20483 0.21760 0.22105 0.22400 0.22752 0.23370 0.24884 0.25430 0.25969 0.26588 0.27856 0.28716 0.29897 0.30525 0.31743 0.32098 0.32226 0.32489 0.32785 0.32959 0.33036 0.33173 0.33936 0.33992 0.34170 0.34465 0.34613 0.34823 0.35166 0.35928 0.36051 0.36188 0.36908 0.37209 0.37976 0.39026 0.40247 0.41534 0.43936 0.44453 0.46466 0.47294 0.49900 0.50589 0.55749 1.24442 Angle between quadratic step and forces= 76.52 degrees. 1 2 0.00038924 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 A67 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 3.33648 2.57349 2.74081 2.54655 2.49604 2.50134 2.57459 2.17904 2.93994 2.97559 2.90334 2.77895 2.89427 2.05845 2.06837 2.05914 2.05966 2.90191 2.07043 2.06955 2.64184 2.64196 2.89515 2.07310 2.07043 2.63201 2.04862 2.63131 2.04447 2.06725 2.06809 2.07050 2.62640 2.04601 2.62599 2.04594 2.03858 2.03985 2.13180 1.91026 2.24048 1.79325 1.79742 1.92924 1.99274 1.87605 1.90558 1.83091 1.92229 2.00327 1.87734 1.87536 1.93720 1.91230 1.85127 1.97558 1.87230 1.88901 1.90830 1.91386 1.90331 1.97077 1.90572 1.91924 1.90270 1.90350 1.85846 2.11172 2.09959 2.06879 1.99039 1.90838 1.88971 1.91340 1.90186 1.85512 2.11505 2.10331 2.06483 2.11309 2.10767 2.06242 1.95578 1.93628 1.93597 1.87284 1.88039 1.87932 2.07515 2.10145 2.10659 2.07746 2.09979 2.10593 1.92327 2.14238 2.21753 2.08350 2.08285 2.11683 2.00056 2.12670 2.15590 3.14477 3.10653 -3.10994 -0.00377 1.44830 -2.72832 -0.67688 -1.65068 0.45588 2.50732 0.00511 -3.13487 3.10844 -0.03153 0.00132 -3.13277 -0.00399 3.13590 0.00163 3.13558 -3.08153 1.03648 -0.95004 1.04518 -1.11999 -3.10652 -1.09266 3.02535 1.03882 -1.21449 2.98268 0.89670 0.99153 -1.09449 3.10272 3.05141 0.96539 -1.12058 -2.63085 0.59642 1.48315 -1.57276 -0.51847 2.70881 -3.12683 1.03669 -0.99645 -0.99373 -3.11340 1.13665 1.04501 -1.07465 -3.10779 1.15987 -0.98904 -3.00319 -3.00194 1.13234 -0.88182 -0.97933 -3.12824 1.14079 -3.06250 0.07998 -0.00510 3.13738 3.06222 -0.07533 0.00422 -3.13333 -1.12468 3.06558 0.97766 1.02150 -1.07143 3.12383 3.04512 0.95220 -1.13573 0.00401 -3.13737 -3.13845 0.00336 -0.00229 -3.14057 3.13536 -0.00292 3.13963 -0.00199 -0.00218 3.13939 -3.14047 0.00114 -0.00220 3.13942 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00033 0.00041 0.00037 0.00034 0.00025 0.00023 0.00024 0.00022 0.00026 0.00024 -0.00014 -0.00013 -0.00014 -0.00016 -0.00015 -0.00015 -0.00013 -0.00012 -0.00012 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00005 0.00001 0.00002 0.00013 0.00012 0.00011 0.00013 0.00012 0.00012 0.00014 0.00013 0.00013 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 3.33643 2.57350 2.74082 2.54657 2.49606 2.50134 2.57460 2.17904 2.93995 2.97559 2.90334 2.77896 2.89426 2.05845 2.06837 2.05914 2.05965 2.90191 2.07043 2.06954 2.64182 2.64197 2.89514 2.07310 2.07043 2.63200 2.04861 2.63129 2.04447 2.06725 2.06808 2.07050 2.62639 2.04601 2.62600 2.04594 2.03857 2.03985 2.13181 1.91026 2.24048 1.79325 1.79742 1.92923 1.99273 1.87605 1.90560 1.83087 1.92231 2.00326 1.87733 1.87535 1.93721 1.91231 1.85129 1.97558 1.87232 1.88897 1.90832 1.91384 1.90333 1.97079 1.90572 1.91924 1.90269 1.90350 1.85847 2.11175 2.09956 2.06878 1.99039 1.90837 1.88970 1.91342 1.90185 1.85513 2.11504 2.10331 2.06483 2.11308 2.10767 2.06242 1.95578 1.93628 1.93596 1.87285 1.88039 1.87933 2.07516 2.10145 2.10657 2.07747 2.09979 2.10591 1.92328 2.14236 2.21754 2.08352 2.08286 2.11681 2.00055 2.12671 2.15590 3.14478 3.10652 -3.11000 -0.00377 1.44837 -2.72821 -0.67675 -1.65069 0.45591 2.50737 0.00505 -3.13485 3.10845 -0.03144 0.00136 -3.13280 -0.00391 3.13590 0.00155 3.13557 -3.08153 1.03648 -0.95005 1.04516 -1.12001 -3.10654 -1.09270 3.02531 1.03878 -1.21409 2.98303 0.89703 0.99193 -1.09413 3.10306 3.05182 0.96576 -1.12024 -2.63060 0.59665 1.48339 -1.57254 -0.51820 2.70905 -3.12697 1.03656 -0.99658 -0.99389 -3.11354 1.13650 1.04489 -1.07477 -3.10791 1.15989 -0.98903 -3.00319 -3.00194 1.13233 -0.88182 -0.97932 -3.12824 1.14079 -3.06252 0.07996 -0.00511 3.13737 3.06225 -0.07528 0.00423 -3.13330 -1.12454 3.06570 0.97777 1.02163 -1.07131 3.12395 3.04527 0.95233 -1.13560 0.00401 -3.13736 -3.13845 0.00336 -0.00229 -3.14058 3.13534 -0.00294 3.13962 -0.00198 -0.00219 3.13939 -3.14047 0.00114 -0.00220 3.13941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001686 0.000389 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.348448e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7656 1.3618 1.4504 1.3476 1.3208 1.3237 1.3624 1.1531 1.5557 1.5746 1.5364 1.4706 1.5316 1.0893 1.0945 1.0897 1.0899 1.5356 1.0956 1.0952 1.398 1.3981 1.532 1.097 1.0956 1.3928 1.0841 1.3924 1.0819 1.0939 1.0944 1.0957 1.3898 1.0827 1.3896 1.0827 1.0788 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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 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 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 122.1434 109.45 128.3699 102.7458 102.9845 110.5373 114.1754 107.4895 109.1815 104.9032 110.1394 114.7789 107.5635 107.4504 110.9934 109.5669 106.0702 113.1923 107.2748 108.2323 109.3375 109.6562 109.0515 112.917 109.1899 109.9645 109.0168 109.0624 106.4821 120.9925 120.2974 118.5329 114.0407 109.3421 108.2724 109.63 108.9687 106.2905 121.1832 120.5109 118.3059 121.0709 120.7607 118.168 112.058 110.9409 110.9228 107.3058 107.7386 107.6772 118.8973 120.4041 120.6985 119.0297 120.3089 120.6611 110.1955 122.7495 127.0549 119.376 119.3387 121.2854 114.6234 121.8511 123.524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 5 12 6 25 -1 180.1821 -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 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 -178.1865 -0.2162 82.9817 -156.3212 -38.7825 -94.577 26.1202 143.6588 0.2928 -179.6146 178.1007 -1.8068 0.0755 -179.4947 -0.2286 179.6738 0.0931 179.6552 -176.5587 59.3859 -54.4335 59.8845 -64.1709 -177.9903 -62.605 173.3396 59.5202 -69.5849 170.8949 51.3774 56.8106 -62.7096 177.773 174.833 55.3128 -64.2046 -150.7369 34.1722 84.9782 -90.1128 -29.7059 155.2032 -179.154 59.3982 -57.0922 -56.9368 -178.3845 65.1251 59.8749 -61.5728 -178.0633 66.4556 -56.6676 -172.0701 -171.9988 64.878 -50.5245 -56.1116 -179.2348 65.3626 -175.4681 4.5828 -0.2924 179.7584 175.4523 -4.3161 0.242 -179.5263 -64.4391 175.645 56.0157 58.5274 -61.3884 178.9823 174.4728 54.5569 -65.0724 0.23 -179.7578 -179.8198 0.1924 -0.1311 -179.9416 179.6431 -0.1674 179.8873 -0.114 -0.1249 179.8738 -179.9358 0.0654 -0.126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 570 A 550 A 550 873 570 76 76 1643.8970123137 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 -0.0433367590 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.489375 0.000000 7.318908 1.361835 0.000000 6.304025 2.190797 2.258403 0.000000 7.496248 4.776152 5.618649 6.846308 0.000000 6.087530 2.526223 3.290729 4.458790 2.623264 0.000000 6.901529 3.128809 3.247795 4.899928 3.421332 1.555748 0.000000 6.700103 1.450376 2.461692 3.602238 3.377931 1.574615 2.572656 0.000000 6.954322 4.558483 4.664514 6.153582 3.731316 2.600655 1.531582 3.970430 0.000000 4.553944 2.964910 3.876659 4.302750 3.482901 1.536382 2.595875 2.535667 3.151750 0.000000 8.087989 5.518006 5.264551 6.933382 5.046198 3.965898 2.556473 5.126576 1.535623 4.566085 0.000000 6.770791 3.733787 4.565231 5.774213 1.153096 1.470558 2.440904 2.415164 3.012246 2.465525 4.417169 0.000000 4.023080 3.894622 5.018986 5.083346 3.541643 2.554771 3.845769 3.320968 4.226063 1.397999 5.716076 2.846029 0.000000 4.023213 3.201876 3.787021 3.901386 4.790962 2.546035 2.987339 3.359806 3.388623 1.398063 4.519994 3.733729 2.403364 0.000000 7.998132 5.534575 5.016786 6.508902 6.222516 4.581557 3.157081 5.544602 2.573358 4.951415 1.532046 5.408700 6.226456 4.479026 0.000000 2.730635 4.796506 5.886521 5.478311 4.856070 3.840964 4.993362 4.517980 5.219673 2.431182 6.630184 4.224489 1.392799 2.787208 6.965800 0.000000 2.729948 4.247027 4.868419 4.392263 5.836658 3.833901 4.360378 4.545430 4.562058 2.429573 5.622681 4.870856 2.784698 1.392430 5.446246 2.422506 0.000000 5.831379 1.347578 2.211952 1.323652 5.672504 3.450465 4.229149 2.519129 5.519090 3.316448 6.527173 4.646050 3.968246 3.293515 6.390146 4.520407 3.934537 0.000000 1.765590 4.926663 5.805715 5.156748 5.846614 4.322327 5.182290 5.005629 5.342561 2.788354 6.574103 5.049863 2.396327 2.397458 6.615004 1.389829 1.389616 4.490459 0.000000 7.166007 2.095936 1.320849 1.362414 6.749580 4.308367 4.344332 3.494376 5.641154 4.515509 6.185546 5.662818 5.565439 4.110610 5.678004 6.175460 4.891997 2.102050 5.867722 0.000000 6.787288 2.770561 2.552375 4.192683 4.425511 2.151666 1.089286 2.762494 2.174323 2.844844 2.795476 3.369181 4.225362 2.765813 2.822824 5.208356 4.102752 3.780821 5.140579 3.505596 0.000000 7.937395 3.420605 3.377874 5.341878 3.422136 2.153984 1.094536 2.722023 2.160234 3.506590 2.798316 2.642295 4.656945 4.027426 3.539899 5.901798 5.413989 4.688621 6.198576 4.622736 1.744886 0.000000 6.557935 2.056585 3.294288 3.910395 3.359079 2.191586 3.506301 1.089650 4.769178 2.783772 6.048024 2.601257 3.097191 3.788871 6.538856 4.239993 4.771271 2.653151 4.940857 4.124036 3.784883 3.679400 0.000000 7.776067 2.068984 2.621099 4.207819 3.449898 2.195890 2.737612 1.089924 4.180712 3.481213 5.150948 2.680186 4.287124 4.291580 5.657400 5.548679 5.550917 3.294785 6.066230 3.824990 3.004998 2.433863 1.774994 0.000000 7.341205 5.128772 5.401039 6.911283 3.078932 2.836986 2.156220 4.259408 1.095626 3.492272 2.157541 2.672867 4.295641 4.055144 3.497857 5.367991 5.175596 6.124986 5.727544 6.467056 3.068567 2.493622 4.909179 4.387146 0.000000 6.037137 4.738626 4.956686 6.085170 4.149929 2.831249 2.165760 4.297839 1.095157 2.800295 2.157781 3.380459 3.787373 2.780894 2.784150 4.552507 3.749400 5.473594 4.520640 5.749638 2.546298 3.067163 4.994250 4.749146 1.755169 0.000000 8.991740 5.675919 5.321302 7.232016 5.073707 4.240840 2.771927 5.201552 2.162766 5.143389 1.097037 4.550301 6.303285 5.259869 2.163310 7.350091 6.469723 6.821636 7.405622 6.356743 3.085661 2.565068 6.154421 4.993334 2.514643 3.062364 0.000000 8.394110 6.506172 6.327974 7.910826 5.465251 4.741225 3.479649 6.035041 2.147919 5.195774 1.095624 4.992269 6.202693 5.156253 2.153784 7.029616 6.118221 7.469817 6.977911 7.223054 3.817207 3.745480 6.887006 6.093430 2.405294 2.501861 1.754477 0.000000 4.863004 4.286372 5.490311 5.716578 2.911087 2.767587 4.185544 3.406233 4.591338 2.160677 6.124918 2.515536 1.084081 3.394066 6.837332 2.132382 3.868594 4.485862 3.370868 6.169901 4.757062 4.809736 2.958051 4.231771 4.424255 4.333986 6.585996 6.580662 0.000000 4.858698 3.093183 3.273893 3.692640 5.211149 2.756488 2.654042 3.475413 3.114269 2.161541 3.954494 4.100941 3.393586 1.081887 3.645020 3.868828 2.128757 3.365973 3.368528 3.584149 2.092306 3.658247 4.157529 4.242439 4.002978 2.640617 4.671967 4.698334 4.304471 0.000000 8.003632 4.802559 4.105193 5.671116 6.241104 4.316463 2.905750 5.002032 2.892182 4.790230 2.191502 5.326805 6.153206 4.282558 1.093942 6.937688 5.333605 5.667863 6.572953 4.727253 2.269301 3.205129 6.046629 5.068371 3.900108 3.203282 2.518798 3.078660 6.780048 3.322815 0.000000 8.954858 6.505138 5.860035 7.395744 7.138046 5.630389 4.156633 6.544623 3.516571 6.044726 2.177919 6.390238 7.310629 5.545303 1.094386 8.031062 6.451233 7.373242 7.638848 6.473739 3.826517 4.378961 7.562721 6.566077 4.314640 3.769474 2.520495 2.466841 7.907261 4.682783 1.762570 0.000000 7.213758 5.677682 5.282112 6.434053 6.488139 4.718144 3.513986 5.780878 2.811863 4.736722 2.178654 5.626640 5.938883 4.038581 1.095661 6.481609 4.785024 6.342844 5.970442 5.775810 3.119865 4.160446 6.701754 6.087235 3.771822 2.576115 3.079333 2.534362 6.669321 3.248635 1.768486 1.768152 0.000000 2.873630 5.670664 6.836387 6.321272 5.292283 4.706767 5.944608 5.305509 6.127754 3.411187 7.568277 4.852679 2.153718 3.869910 7.984994 1.082702 3.403840 5.325101 2.154135 7.112371 6.235463 6.800450 4.855694 6.307501 6.148188 5.473019 8.272956 7.903145 2.454888 4.951511 7.993076 9.043659 7.495161 0.000000 2.871879 4.829291 5.224021 4.572569 6.828215 4.696746 4.984073 5.346013 5.114271 3.409335 5.949845 5.829867 3.867358 2.152349 5.505965 3.403585 1.082663 4.420760 2.153519 5.035585 4.540764 6.038182 5.662042 6.310232 5.850262 4.259608 6.846859 6.421249 4.951239 2.449598 5.382867 6.420074 4.720433 4.298468 0.000000 5.288000 2.133669 3.238620 2.153289 5.612175 3.676473 4.753745 2.840951 5.942256 3.268951 7.110064 4.677540 3.527293 3.424712 7.094168 3.918960 3.824254 1.078768 4.042493 3.160227 4.480516 5.279462 2.570144 3.742924 6.428865 5.794298 7.465893 7.979804 3.977159 3.809936 6.475708 8.123357 6.963350 4.578990 4.431744 0.000000 7.886675 3.137030 2.101106 2.155413 7.676516 5.219999 5.018445 4.483387 6.227761 5.447578 6.542315 6.588064 6.556606 4.893109 5.826480 7.117065 5.606971 3.143908 6.683913 1.079443 4.071361 5.233883 5.170370 4.691319 7.127257 6.354899 6.675022 7.580921 7.201924 4.212530 4.805323 6.482741 5.951145 8.076412 5.577496 4.173592 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3387568 0.2277133 0.1958559 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= 550 RedAO= T EigKep= 1.01D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.51D-07 NBFU= 548 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31706254229 -1261.31706254 1 1.256655571045e+03 -6.240324239784e+03 2.078500426882e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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. 11426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 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= 3.59D-14 1.00D-09 XBig12= 2.27D+02 7.12D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 4.52D+01 1.29D+00. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 4.79D-01 5.81D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 1.93D-03 3.14D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 5.13D-06 2.07D-04. 98 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 9.43D-09 9.54D-06. 35 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.32D-11 3.14D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.44D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 691 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.670 1.413 231.268 -10.486 -35.049 284.461 348.040 2.101 251.983 -12.038 -46.044 330.232 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80707.800S Tue Jul 27 16:58:35 2021 -3.97740215e-01 9.39088021e-02 -1.84018377e-01 3.14669893e+02 1.41261550e+00 2.31268432e+02 -1.04858512e+01 -3.50494659e+01 2.84461249e+02 -13.3190 -6.3409 -0.0023 -0.0021 -0.0019 13.6574 19.2741 24.2405 33.5306 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 18.4202 23.4613 33.1222 52.0749 63.3354 79.2262 96.5632 122.3861 129.7561 154.0295 162.6281 181.3771 209.2838 258.0274 277.1835 301.7020 325.0614 339.7756 361.5184 401.8278 413.2571 419.6537 436.4153 473.7705 517.7620 538.5841 608.3358 644.6626 661.1072 663.4192 690.6675 736.4573 747.0934 760.6059 769.0611 808.0822 836.9235 840.8933 869.7861 878.4881 892.5040 904.7872 940.1628 947.8890 967.2745 989.5250 990.2514 1006.3426 1025.9470 1028.6771 1038.7192 1074.1885 1090.0740 1101.7682 1133.6375 1142.7764 1143.6771 1163.4994 1191.0935 1226.1550 1229.4214 1231.9548 1269.7485 1291.0967 1294.6134 1316.8027 1337.5097 1342.8437 1352.3714 1356.1064 1375.7923 1387.7660 1403.2820 1407.9672 1414.3396 1433.0405 1470.6958 1476.9353 1478.3174 1483.0064 1491.2951 1495.4599 1511.6342 1529.8098 1533.6574 1612.3825 1630.6450 2337.7756 3007.3425 3014.1443 3019.5154 3040.4130 3043.9794 3059.3386 3073.9326 3081.0481 3087.5528 3122.1300 3145.6803 3179.4890 3196.3929 3202.4357 3211.1819 3248.8783 3259.2779 3.9539 4.3216 4.7222 5.3191 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0.000002108 0.000000625 0.000001393 0.000003596 0.000001343 0.000001077 0.000002313 -0.000002124 -0.000000944 0.000000284 -0.000000704 0.000001518 0.000000280 0.000002504 0.000000044 -0.000001689 0.000001043 0.000002591 -0.000000693 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF3/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction myclobutanil CONF3 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.8970123137 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 -0.0433367590 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.489375 0.000000 7.318908 1.361835 0.000000 6.304025 2.190797 2.258403 0.000000 7.496248 4.776152 5.618649 6.846308 0.000000 6.087530 2.526223 3.290729 4.458790 2.623264 0.000000 6.901529 3.128809 3.247795 4.899928 3.421332 1.555748 0.000000 6.700103 1.450376 2.461692 3.602238 3.377931 1.574615 2.572656 0.000000 6.954322 4.558483 4.664514 6.153582 3.731316 2.600655 1.531582 3.970430 0.000000 4.553944 2.964910 3.876659 4.302750 3.482901 1.536382 2.595875 2.535667 3.151750 0.000000 8.087989 5.518006 5.264551 6.933382 5.046198 3.965898 2.556473 5.126576 1.535623 4.566085 0.000000 6.770791 3.733787 4.565231 5.774213 1.153096 1.470558 2.440904 2.415164 3.012246 2.465525 4.417169 0.000000 4.023080 3.894622 5.018986 5.083346 3.541643 2.554771 3.845769 3.320968 4.226063 1.397999 5.716076 2.846029 0.000000 4.023213 3.201876 3.787021 3.901386 4.790962 2.546035 2.987339 3.359806 3.388623 1.398063 4.519994 3.733729 2.403364 0.000000 7.998132 5.534575 5.016786 6.508902 6.222516 4.581557 3.157081 5.544602 2.573358 4.951415 1.532046 5.408700 6.226456 4.479026 0.000000 2.730635 4.796506 5.886521 5.478311 4.856070 3.840964 4.993362 4.517980 5.219673 2.431182 6.630184 4.224489 1.392799 2.787208 6.965800 0.000000 2.729948 4.247027 4.868419 4.392263 5.836658 3.833901 4.360378 4.545430 4.562058 2.429573 5.622681 4.870856 2.784698 1.392430 5.446246 2.422506 0.000000 5.831379 1.347578 2.211952 1.323652 5.672504 3.450465 4.229149 2.519129 5.519090 3.316448 6.527173 4.646050 3.968246 3.293515 6.390146 4.520407 3.934537 0.000000 1.765590 4.926663 5.805715 5.156748 5.846614 4.322327 5.182290 5.005629 5.342561 2.788354 6.574103 5.049863 2.396327 2.397458 6.615004 1.389829 1.389616 4.490459 0.000000 7.166007 2.095936 1.320849 1.362414 6.749580 4.308367 4.344332 3.494376 5.641154 4.515509 6.185546 5.662818 5.565439 4.110610 5.678004 6.175460 4.891997 2.102050 5.867722 0.000000 6.787288 2.770561 2.552375 4.192683 4.425511 2.151666 1.089286 2.762494 2.174323 2.844844 2.795476 3.369181 4.225362 2.765813 2.822824 5.208356 4.102752 3.780821 5.140579 3.505596 0.000000 7.937395 3.420605 3.377874 5.341878 3.422136 2.153984 1.094536 2.722023 2.160234 3.506590 2.798316 2.642295 4.656945 4.027426 3.539899 5.901798 5.413989 4.688621 6.198576 4.622736 1.744886 0.000000 6.557935 2.056585 3.294288 3.910395 3.359079 2.191586 3.506301 1.089650 4.769178 2.783772 6.048024 2.601257 3.097191 3.788871 6.538856 4.239993 4.771271 2.653151 4.940857 4.124036 3.784883 3.679400 0.000000 7.776067 2.068984 2.621099 4.207819 3.449898 2.195890 2.737612 1.089924 4.180712 3.481213 5.150948 2.680186 4.287124 4.291580 5.657400 5.548679 5.550917 3.294785 6.066230 3.824990 3.004998 2.433863 1.774994 0.000000 7.341205 5.128772 5.401039 6.911283 3.078932 2.836986 2.156220 4.259408 1.095626 3.492272 2.157541 2.672867 4.295641 4.055144 3.497857 5.367991 5.175596 6.124986 5.727544 6.467056 3.068567 2.493622 4.909179 4.387146 0.000000 6.037137 4.738626 4.956686 6.085170 4.149929 2.831249 2.165760 4.297839 1.095157 2.800295 2.157781 3.380459 3.787373 2.780894 2.784150 4.552507 3.749400 5.473594 4.520640 5.749638 2.546298 3.067163 4.994250 4.749146 1.755169 0.000000 8.991740 5.675919 5.321302 7.232016 5.073707 4.240840 2.771927 5.201552 2.162766 5.143389 1.097037 4.550301 6.303285 5.259869 2.163310 7.350091 6.469723 6.821636 7.405622 6.356743 3.085661 2.565068 6.154421 4.993334 2.514643 3.062364 0.000000 8.394110 6.506172 6.327974 7.910826 5.465251 4.741225 3.479649 6.035041 2.147919 5.195774 1.095624 4.992269 6.202693 5.156253 2.153784 7.029616 6.118221 7.469817 6.977911 7.223054 3.817207 3.745480 6.887006 6.093430 2.405294 2.501861 1.754477 0.000000 4.863004 4.286372 5.490311 5.716578 2.911087 2.767587 4.185544 3.406233 4.591338 2.160677 6.124918 2.515536 1.084081 3.394066 6.837332 2.132382 3.868594 4.485862 3.370868 6.169901 4.757062 4.809736 2.958051 4.231771 4.424255 4.333986 6.585996 6.580662 0.000000 4.858698 3.093183 3.273893 3.692640 5.211149 2.756488 2.654042 3.475413 3.114269 2.161541 3.954494 4.100941 3.393586 1.081887 3.645020 3.868828 2.128757 3.365973 3.368528 3.584149 2.092306 3.658247 4.157529 4.242439 4.002978 2.640617 4.671967 4.698334 4.304471 0.000000 8.003632 4.802559 4.105193 5.671116 6.241104 4.316463 2.905750 5.002032 2.892182 4.790230 2.191502 5.326805 6.153206 4.282558 1.093942 6.937688 5.333605 5.667863 6.572953 4.727253 2.269301 3.205129 6.046629 5.068371 3.900108 3.203282 2.518798 3.078660 6.780048 3.322815 0.000000 8.954858 6.505138 5.860035 7.395744 7.138046 5.630389 4.156633 6.544623 3.516571 6.044726 2.177919 6.390238 7.310629 5.545303 1.094386 8.031062 6.451233 7.373242 7.638848 6.473739 3.826517 4.378961 7.562721 6.566077 4.314640 3.769474 2.520495 2.466841 7.907261 4.682783 1.762570 0.000000 7.213758 5.677682 5.282112 6.434053 6.488139 4.718144 3.513986 5.780878 2.811863 4.736722 2.178654 5.626640 5.938883 4.038581 1.095661 6.481609 4.785024 6.342844 5.970442 5.775810 3.119865 4.160446 6.701754 6.087235 3.771822 2.576115 3.079333 2.534362 6.669321 3.248635 1.768486 1.768152 0.000000 2.873630 5.670664 6.836387 6.321272 5.292283 4.706767 5.944608 5.305509 6.127754 3.411187 7.568277 4.852679 2.153718 3.869910 7.984994 1.082702 3.403840 5.325101 2.154135 7.112371 6.235463 6.800450 4.855694 6.307501 6.148188 5.473019 8.272956 7.903145 2.454888 4.951511 7.993076 9.043659 7.495161 0.000000 2.871879 4.829291 5.224021 4.572569 6.828215 4.696746 4.984073 5.346013 5.114271 3.409335 5.949845 5.829867 3.867358 2.152349 5.505965 3.403585 1.082663 4.420760 2.153519 5.035585 4.540764 6.038182 5.662042 6.310232 5.850262 4.259608 6.846859 6.421249 4.951239 2.449598 5.382867 6.420074 4.720433 4.298468 0.000000 5.288000 2.133669 3.238620 2.153289 5.612175 3.676473 4.753745 2.840951 5.942256 3.268951 7.110064 4.677540 3.527293 3.424712 7.094168 3.918960 3.824254 1.078768 4.042493 3.160227 4.480516 5.279462 2.570144 3.742924 6.428865 5.794298 7.465893 7.979804 3.977159 3.809936 6.475708 8.123357 6.963350 4.578990 4.431744 0.000000 7.886675 3.137030 2.101106 2.155413 7.676516 5.219999 5.018445 4.483387 6.227761 5.447578 6.542315 6.588064 6.556606 4.893109 5.826480 7.117065 5.606971 3.143908 6.683913 1.079443 4.071361 5.233883 5.170370 4.691319 7.127257 6.354899 6.675022 7.580921 7.201924 4.212530 4.805323 6.482741 5.951145 8.076412 5.577496 4.173592 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3387568 0.2277133 0.1958559 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= 550 RedAO= T EigKep= 1.01D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.51D-07 NBFU= 548 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31706254239 -1261.31706254217 0.000000000223 -1261.31706254 2 1.256655571742e+03 -6.240324240205e+03 2.078500426606e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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. PT1218.200S Tue Jul 27 16:59:56 2021 GINC-CIBELES2-327 PAULAPLA 27-Jul-2021 0 Wavefunction myclobutanil CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3170625 RMSD=5.902e-09 Dipole=0.2630657,-0.2039423,-0.3001378 Quadrupole=-3.6399763,2.7864375,0.8535388,2.4424799,-13.8789908,-3.8842093 PG=C01 [X(C15H17Cl1N4)] 0 -3.1961756493 3.4354210128 0.6394840139 0 -0.4926922199 -2.3563676685 -0.482278629 0 0.0071249454 -2.7165807388 -1.6967838373 0 -2.2012773519 -2.2697893259 -1.8507937566 0 2.3327381901 -0.9804674707 3.1143123491 0 1.1003573886 -0.8740728798 0.8009965835 0 2.1966980955 -0.7681101433 -0.2977119714 0 0.3453142531 -2.2519279334 0.6968854442 0 3.0488550901 0.5029053914 -0.2337463792 0 0.0727178925 0.2677826797 0.7766255719 0 4.1024721606 0.5731692541 -1.3486873761 0 1.7821996563 -0.913898297 2.1033193221 0 -0.5661038158 0.6864411054 1.9475372433 0 -0.3167374364 0.8403619882 -0.4378944367 0 3.5134667713 0.7114400521 -2.7562100652 0 -1.5653131274 1.6562429087 1.9166602874 0 -1.3144287554 1.8104005762 -0.4878826353 0 -1.8087622735 -2.0913679726 -0.5993341584 0 -1.9289130718 2.2072419883 0.693623677 0 -1.0542878783 -2.6499768993 -2.4801153914 0 1.7030482405 -0.8587384603 -1.2644801162 0 2.8419475389 -1.647182549 -0.2033990895 0 -0.3011611152 -2.3756292572 1.5652776072 0 1.0696038411 -3.0660539011 0.6736941802 0 3.5533726173 0.5497237861 0.7376785002 0 2.4059414865 1.3875125415 -0.2929184057 0 4.7407061478 -0.3178879614 -1.3021545157 0 4.7559130424 1.4299410888 -1.1503237802 0 -0.2921311088 0.2609852262 2.9062647604 0 0.1481796105 0.5375722848 -1.3666843052 0 2.9283200369 -0.166650452 -3.0447751767 0 4.3055436177 0.834065783 -3.5013665747 0 2.856985358 1.586226079 -2.8214433406 0 -2.0490174083 1.9739553779 2.8317189837 0 -1.6070254993 2.2449286666 -1.4353692346 0 -2.4176492085 -1.7792676494 0.2346861872 0 -1.0020451975 -2.888100155 -3.5316686039 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF3/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum myclobutanil CONF3 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.8970123137 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 -0.0433367590 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.489375 0.000000 7.318908 1.361835 0.000000 6.304025 2.190797 2.258403 0.000000 7.496248 4.776152 5.618649 6.846308 0.000000 6.087530 2.526223 3.290729 4.458790 2.623264 0.000000 6.901529 3.128809 3.247795 4.899928 3.421332 1.555748 0.000000 6.700103 1.450376 2.461692 3.602238 3.377931 1.574615 2.572656 0.000000 6.954322 4.558483 4.664514 6.153582 3.731316 2.600655 1.531582 3.970430 0.000000 4.553944 2.964910 3.876659 4.302750 3.482901 1.536382 2.595875 2.535667 3.151750 0.000000 8.087989 5.518006 5.264551 6.933382 5.046198 3.965898 2.556473 5.126576 1.535623 4.566085 0.000000 6.770791 3.733787 4.565231 5.774213 1.153096 1.470558 2.440904 2.415164 3.012246 2.465525 4.417169 0.000000 4.023080 3.894622 5.018986 5.083346 3.541643 2.554771 3.845769 3.320968 4.226063 1.397999 5.716076 2.846029 0.000000 4.023213 3.201876 3.787021 3.901386 4.790962 2.546035 2.987339 3.359806 3.388623 1.398063 4.519994 3.733729 2.403364 0.000000 7.998132 5.534575 5.016786 6.508902 6.222516 4.581557 3.157081 5.544602 2.573358 4.951415 1.532046 5.408700 6.226456 4.479026 0.000000 2.730635 4.796506 5.886521 5.478311 4.856070 3.840964 4.993362 4.517980 5.219673 2.431182 6.630184 4.224489 1.392799 2.787208 6.965800 0.000000 2.729948 4.247027 4.868419 4.392263 5.836658 3.833901 4.360378 4.545430 4.562058 2.429573 5.622681 4.870856 2.784698 1.392430 5.446246 2.422506 0.000000 5.831379 1.347578 2.211952 1.323652 5.672504 3.450465 4.229149 2.519129 5.519090 3.316448 6.527173 4.646050 3.968246 3.293515 6.390146 4.520407 3.934537 0.000000 1.765590 4.926663 5.805715 5.156748 5.846614 4.322327 5.182290 5.005629 5.342561 2.788354 6.574103 5.049863 2.396327 2.397458 6.615004 1.389829 1.389616 4.490459 0.000000 7.166007 2.095936 1.320849 1.362414 6.749580 4.308367 4.344332 3.494376 5.641154 4.515509 6.185546 5.662818 5.565439 4.110610 5.678004 6.175460 4.891997 2.102050 5.867722 0.000000 6.787288 2.770561 2.552375 4.192683 4.425511 2.151666 1.089286 2.762494 2.174323 2.844844 2.795476 3.369181 4.225362 2.765813 2.822824 5.208356 4.102752 3.780821 5.140579 3.505596 0.000000 7.937395 3.420605 3.377874 5.341878 3.422136 2.153984 1.094536 2.722023 2.160234 3.506590 2.798316 2.642295 4.656945 4.027426 3.539899 5.901798 5.413989 4.688621 6.198576 4.622736 1.744886 0.000000 6.557935 2.056585 3.294288 3.910395 3.359079 2.191586 3.506301 1.089650 4.769178 2.783772 6.048024 2.601257 3.097191 3.788871 6.538856 4.239993 4.771271 2.653151 4.940857 4.124036 3.784883 3.679400 0.000000 7.776067 2.068984 2.621099 4.207819 3.449898 2.195890 2.737612 1.089924 4.180712 3.481213 5.150948 2.680186 4.287124 4.291580 5.657400 5.548679 5.550917 3.294785 6.066230 3.824990 3.004998 2.433863 1.774994 0.000000 7.341205 5.128772 5.401039 6.911283 3.078932 2.836986 2.156220 4.259408 1.095626 3.492272 2.157541 2.672867 4.295641 4.055144 3.497857 5.367991 5.175596 6.124986 5.727544 6.467056 3.068567 2.493622 4.909179 4.387146 0.000000 6.037137 4.738626 4.956686 6.085170 4.149929 2.831249 2.165760 4.297839 1.095157 2.800295 2.157781 3.380459 3.787373 2.780894 2.784150 4.552507 3.749400 5.473594 4.520640 5.749638 2.546298 3.067163 4.994250 4.749146 1.755169 0.000000 8.991740 5.675919 5.321302 7.232016 5.073707 4.240840 2.771927 5.201552 2.162766 5.143389 1.097037 4.550301 6.303285 5.259869 2.163310 7.350091 6.469723 6.821636 7.405622 6.356743 3.085661 2.565068 6.154421 4.993334 2.514643 3.062364 0.000000 8.394110 6.506172 6.327974 7.910826 5.465251 4.741225 3.479649 6.035041 2.147919 5.195774 1.095624 4.992269 6.202693 5.156253 2.153784 7.029616 6.118221 7.469817 6.977911 7.223054 3.817207 3.745480 6.887006 6.093430 2.405294 2.501861 1.754477 0.000000 4.863004 4.286372 5.490311 5.716578 2.911087 2.767587 4.185544 3.406233 4.591338 2.160677 6.124918 2.515536 1.084081 3.394066 6.837332 2.132382 3.868594 4.485862 3.370868 6.169901 4.757062 4.809736 2.958051 4.231771 4.424255 4.333986 6.585996 6.580662 0.000000 4.858698 3.093183 3.273893 3.692640 5.211149 2.756488 2.654042 3.475413 3.114269 2.161541 3.954494 4.100941 3.393586 1.081887 3.645020 3.868828 2.128757 3.365973 3.368528 3.584149 2.092306 3.658247 4.157529 4.242439 4.002978 2.640617 4.671967 4.698334 4.304471 0.000000 8.003632 4.802559 4.105193 5.671116 6.241104 4.316463 2.905750 5.002032 2.892182 4.790230 2.191502 5.326805 6.153206 4.282558 1.093942 6.937688 5.333605 5.667863 6.572953 4.727253 2.269301 3.205129 6.046629 5.068371 3.900108 3.203282 2.518798 3.078660 6.780048 3.322815 0.000000 8.954858 6.505138 5.860035 7.395744 7.138046 5.630389 4.156633 6.544623 3.516571 6.044726 2.177919 6.390238 7.310629 5.545303 1.094386 8.031062 6.451233 7.373242 7.638848 6.473739 3.826517 4.378961 7.562721 6.566077 4.314640 3.769474 2.520495 2.466841 7.907261 4.682783 1.762570 0.000000 7.213758 5.677682 5.282112 6.434053 6.488139 4.718144 3.513986 5.780878 2.811863 4.736722 2.178654 5.626640 5.938883 4.038581 1.095661 6.481609 4.785024 6.342844 5.970442 5.775810 3.119865 4.160446 6.701754 6.087235 3.771822 2.576115 3.079333 2.534362 6.669321 3.248635 1.768486 1.768152 0.000000 2.873630 5.670664 6.836387 6.321272 5.292283 4.706767 5.944608 5.305509 6.127754 3.411187 7.568277 4.852679 2.153718 3.869910 7.984994 1.082702 3.403840 5.325101 2.154135 7.112371 6.235463 6.800450 4.855694 6.307501 6.148188 5.473019 8.272956 7.903145 2.454888 4.951511 7.993076 9.043659 7.495161 0.000000 2.871879 4.829291 5.224021 4.572569 6.828215 4.696746 4.984073 5.346013 5.114271 3.409335 5.949845 5.829867 3.867358 2.152349 5.505965 3.403585 1.082663 4.420760 2.153519 5.035585 4.540764 6.038182 5.662042 6.310232 5.850262 4.259608 6.846859 6.421249 4.951239 2.449598 5.382867 6.420074 4.720433 4.298468 0.000000 5.288000 2.133669 3.238620 2.153289 5.612175 3.676473 4.753745 2.840951 5.942256 3.268951 7.110064 4.677540 3.527293 3.424712 7.094168 3.918960 3.824254 1.078768 4.042493 3.160227 4.480516 5.279462 2.570144 3.742924 6.428865 5.794298 7.465893 7.979804 3.977159 3.809936 6.475708 8.123357 6.963350 4.578990 4.431744 0.000000 7.886675 3.137030 2.101106 2.155413 7.676516 5.219999 5.018445 4.483387 6.227761 5.447578 6.542315 6.588064 6.556606 4.893109 5.826480 7.117065 5.606971 3.143908 6.683913 1.079443 4.071361 5.233883 5.170370 4.691319 7.127257 6.354899 6.675022 7.580921 7.201924 4.212530 4.805323 6.482741 5.951145 8.076412 5.577496 4.173592 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3387568 0.2277133 0.1958559 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= 550 RedAO= T EigKep= 1.01D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.51D-07 NBFU= 548 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31706254239 -1261.31706254216 0.000000000230 -1261.31706254 2 1.256655571742e+03 -6.240324240205e+03 2.078500426606e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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 5.1247 241.94 0.0017 0.000 74 77 -0.14950 75 77 0.38526 76 78 0.56984 -1261.12873442 2 Singlet-A 5.5555 223.17 0.1988 0.000 75 78 -0.22713 76 77 0.65132 76 79 -0.10801 3 Singlet-A 5.8263 212.80 0.0071 0.000 75 78 -0.14735 76 79 0.68035 4 Singlet-A 5.9648 207.86 0.0541 0.000 74 77 0.52021 75 77 0.43164 76 78 -0.15226 5 Singlet-A 6.0470 205.03 0.0833 0.000 74 78 0.49090 75 78 0.44640 76 77 0.11784 76 80 -0.11176 76 81 0.11422 6 Singlet-A 6.0691 204.29 0.0040 0.000 74 78 0.13558 76 80 0.46911 76 81 -0.44925 76 82 0.12929 7 Singlet-A 6.2087 199.69 0.0082 0.000 73 77 -0.19086 73 79 0.50745 74 77 -0.11466 75 79 -0.40585 8 Singlet-A 6.2478 198.44 0.0073 0.000 73 77 -0.15064 73 79 0.39139 74 79 -0.14822 75 79 0.51304 9 Singlet-A 6.2909 197.08 0.2043 0.000 74 77 0.37854 74 78 0.10650 75 77 -0.33128 75 79 -0.16565 76 78 0.33261 76 80 -0.13230 76 81 -0.15536 10 Singlet-A 6.3440 195.44 0.0298 0.000 74 77 0.10834 75 77 -0.10559 76 80 0.44127 76 81 0.45907 76 83 -0.17071 PT35458.300S Tue Jul 27 17:36:58 2021 GINC-CIBELES2-327 PAULAPLA 27-Jul-2021 0 Electronic spectrum myclobutanil CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3170625 RMSD=5.902e-09 PG=C01 [X(C15H17Cl1N4)] 0 -3.1961756493 3.4354210128 0.6394840139 0 -0.4926922199 -2.3563676685 -0.482278629 0 0.0071249454 -2.7165807388 -1.6967838373 0 -2.2012773519 -2.2697893259 -1.8507937566 0 2.3327381901 -0.9804674707 3.1143123491 0 1.1003573886 -0.8740728798 0.8009965835 0 2.1966980955 -0.7681101433 -0.2977119714 0 0.3453142531 -2.2519279334 0.6968854442 0 3.0488550901 0.5029053914 -0.2337463792 0 0.0727178925 0.2677826797 0.7766255719 0 4.1024721606 0.5731692541 -1.3486873761 0 1.7821996563 -0.913898297 2.1033193221 0 -0.5661038158 0.6864411054 1.9475372433 0 -0.3167374364 0.8403619882 -0.4378944367 0 3.5134667713 0.7114400521 -2.7562100652 0 -1.5653131274 1.6562429087 1.9166602874 0 -1.3144287554 1.8104005762 -0.4878826353 0 -1.8087622735 -2.0913679726 -0.5993341584 0 -1.9289130718 2.2072419883 0.693623677 0 -1.0542878783 -2.6499768993 -2.4801153914 0 1.7030482405 -0.8587384603 -1.2644801162 0 2.8419475389 -1.647182549 -0.2033990895 0 -0.3011611152 -2.3756292572 1.5652776072 0 1.0696038411 -3.0660539011 0.6736941802 0 3.5533726173 0.5497237861 0.7376785002 0 2.4059414865 1.3875125415 -0.2929184057 0 4.7407061478 -0.3178879614 -1.3021545157 0 4.7559130424 1.4299410888 -1.1503237802 0 -0.2921311088 0.2609852262 2.9062647604 0 0.1481796105 0.5375722848 -1.3666843052 0 2.9283200369 -0.166650452 -3.0447751767 0 4.3055436177 0.834065783 -3.5013665747 0 2.856985358 1.586226079 -2.8214433406 0 -2.0490174083 1.9739553779 2.8317189837 0 -1.6070254993 2.2449286666 -1.4353692346 0 -2.4176492085 -1.7792676494 0.2346861872 0 -1.0020451975 -2.888100155 -3.5316686039 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF3/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point myclobutanil CONF3 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1061 A 941 A 941 1364 1061 76 76 1643.8970123137 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 -0.0433367590 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.489375 0.000000 7.318908 1.361835 0.000000 6.304025 2.190797 2.258403 0.000000 7.496248 4.776152 5.618649 6.846308 0.000000 6.087530 2.526223 3.290729 4.458790 2.623264 0.000000 6.901529 3.128809 3.247795 4.899928 3.421332 1.555748 0.000000 6.700103 1.450376 2.461692 3.602238 3.377931 1.574615 2.572656 0.000000 6.954322 4.558483 4.664514 6.153582 3.731316 2.600655 1.531582 3.970430 0.000000 4.553944 2.964910 3.876659 4.302750 3.482901 1.536382 2.595875 2.535667 3.151750 0.000000 8.087989 5.518006 5.264551 6.933382 5.046198 3.965898 2.556473 5.126576 1.535623 4.566085 0.000000 6.770791 3.733787 4.565231 5.774213 1.153096 1.470558 2.440904 2.415164 3.012246 2.465525 4.417169 0.000000 4.023080 3.894622 5.018986 5.083346 3.541643 2.554771 3.845769 3.320968 4.226063 1.397999 5.716076 2.846029 0.000000 4.023213 3.201876 3.787021 3.901386 4.790962 2.546035 2.987339 3.359806 3.388623 1.398063 4.519994 3.733729 2.403364 0.000000 7.998132 5.534575 5.016786 6.508902 6.222516 4.581557 3.157081 5.544602 2.573358 4.951415 1.532046 5.408700 6.226456 4.479026 0.000000 2.730635 4.796506 5.886521 5.478311 4.856070 3.840964 4.993362 4.517980 5.219673 2.431182 6.630184 4.224489 1.392799 2.787208 6.965800 0.000000 2.729948 4.247027 4.868419 4.392263 5.836658 3.833901 4.360378 4.545430 4.562058 2.429573 5.622681 4.870856 2.784698 1.392430 5.446246 2.422506 0.000000 5.831379 1.347578 2.211952 1.323652 5.672504 3.450465 4.229149 2.519129 5.519090 3.316448 6.527173 4.646050 3.968246 3.293515 6.390146 4.520407 3.934537 0.000000 1.765590 4.926663 5.805715 5.156748 5.846614 4.322327 5.182290 5.005629 5.342561 2.788354 6.574103 5.049863 2.396327 2.397458 6.615004 1.389829 1.389616 4.490459 0.000000 7.166007 2.095936 1.320849 1.362414 6.749580 4.308367 4.344332 3.494376 5.641154 4.515509 6.185546 5.662818 5.565439 4.110610 5.678004 6.175460 4.891997 2.102050 5.867722 0.000000 6.787288 2.770561 2.552375 4.192683 4.425511 2.151666 1.089286 2.762494 2.174323 2.844844 2.795476 3.369181 4.225362 2.765813 2.822824 5.208356 4.102752 3.780821 5.140579 3.505596 0.000000 7.937395 3.420605 3.377874 5.341878 3.422136 2.153984 1.094536 2.722023 2.160234 3.506590 2.798316 2.642295 4.656945 4.027426 3.539899 5.901798 5.413989 4.688621 6.198576 4.622736 1.744886 0.000000 6.557935 2.056585 3.294288 3.910395 3.359079 2.191586 3.506301 1.089650 4.769178 2.783772 6.048024 2.601257 3.097191 3.788871 6.538856 4.239993 4.771271 2.653151 4.940857 4.124036 3.784883 3.679400 0.000000 7.776067 2.068984 2.621099 4.207819 3.449898 2.195890 2.737612 1.089924 4.180712 3.481213 5.150948 2.680186 4.287124 4.291580 5.657400 5.548679 5.550917 3.294785 6.066230 3.824990 3.004998 2.433863 1.774994 0.000000 7.341205 5.128772 5.401039 6.911283 3.078932 2.836986 2.156220 4.259408 1.095626 3.492272 2.157541 2.672867 4.295641 4.055144 3.497857 5.367991 5.175596 6.124986 5.727544 6.467056 3.068567 2.493622 4.909179 4.387146 0.000000 6.037137 4.738626 4.956686 6.085170 4.149929 2.831249 2.165760 4.297839 1.095157 2.800295 2.157781 3.380459 3.787373 2.780894 2.784150 4.552507 3.749400 5.473594 4.520640 5.749638 2.546298 3.067163 4.994250 4.749146 1.755169 0.000000 8.991740 5.675919 5.321302 7.232016 5.073707 4.240840 2.771927 5.201552 2.162766 5.143389 1.097037 4.550301 6.303285 5.259869 2.163310 7.350091 6.469723 6.821636 7.405622 6.356743 3.085661 2.565068 6.154421 4.993334 2.514643 3.062364 0.000000 8.394110 6.506172 6.327974 7.910826 5.465251 4.741225 3.479649 6.035041 2.147919 5.195774 1.095624 4.992269 6.202693 5.156253 2.153784 7.029616 6.118221 7.469817 6.977911 7.223054 3.817207 3.745480 6.887006 6.093430 2.405294 2.501861 1.754477 0.000000 4.863004 4.286372 5.490311 5.716578 2.911087 2.767587 4.185544 3.406233 4.591338 2.160677 6.124918 2.515536 1.084081 3.394066 6.837332 2.132382 3.868594 4.485862 3.370868 6.169901 4.757062 4.809736 2.958051 4.231771 4.424255 4.333986 6.585996 6.580662 0.000000 4.858698 3.093183 3.273893 3.692640 5.211149 2.756488 2.654042 3.475413 3.114269 2.161541 3.954494 4.100941 3.393586 1.081887 3.645020 3.868828 2.128757 3.365973 3.368528 3.584149 2.092306 3.658247 4.157529 4.242439 4.002978 2.640617 4.671967 4.698334 4.304471 0.000000 8.003632 4.802559 4.105193 5.671116 6.241104 4.316463 2.905750 5.002032 2.892182 4.790230 2.191502 5.326805 6.153206 4.282558 1.093942 6.937688 5.333605 5.667863 6.572953 4.727253 2.269301 3.205129 6.046629 5.068371 3.900108 3.203282 2.518798 3.078660 6.780048 3.322815 0.000000 8.954858 6.505138 5.860035 7.395744 7.138046 5.630389 4.156633 6.544623 3.516571 6.044726 2.177919 6.390238 7.310629 5.545303 1.094386 8.031062 6.451233 7.373242 7.638848 6.473739 3.826517 4.378961 7.562721 6.566077 4.314640 3.769474 2.520495 2.466841 7.907261 4.682783 1.762570 0.000000 7.213758 5.677682 5.282112 6.434053 6.488139 4.718144 3.513986 5.780878 2.811863 4.736722 2.178654 5.626640 5.938883 4.038581 1.095661 6.481609 4.785024 6.342844 5.970442 5.775810 3.119865 4.160446 6.701754 6.087235 3.771822 2.576115 3.079333 2.534362 6.669321 3.248635 1.768486 1.768152 0.000000 2.873630 5.670664 6.836387 6.321272 5.292283 4.706767 5.944608 5.305509 6.127754 3.411187 7.568277 4.852679 2.153718 3.869910 7.984994 1.082702 3.403840 5.325101 2.154135 7.112371 6.235463 6.800450 4.855694 6.307501 6.148188 5.473019 8.272956 7.903145 2.454888 4.951511 7.993076 9.043659 7.495161 0.000000 2.871879 4.829291 5.224021 4.572569 6.828215 4.696746 4.984073 5.346013 5.114271 3.409335 5.949845 5.829867 3.867358 2.152349 5.505965 3.403585 1.082663 4.420760 2.153519 5.035585 4.540764 6.038182 5.662042 6.310232 5.850262 4.259608 6.846859 6.421249 4.951239 2.449598 5.382867 6.420074 4.720433 4.298468 0.000000 5.288000 2.133669 3.238620 2.153289 5.612175 3.676473 4.753745 2.840951 5.942256 3.268951 7.110064 4.677540 3.527293 3.424712 7.094168 3.918960 3.824254 1.078768 4.042493 3.160227 4.480516 5.279462 2.570144 3.742924 6.428865 5.794298 7.465893 7.979804 3.977159 3.809936 6.475708 8.123357 6.963350 4.578990 4.431744 0.000000 7.886675 3.137030 2.101106 2.155413 7.676516 5.219999 5.018445 4.483387 6.227761 5.447578 6.542315 6.588064 6.556606 4.893109 5.826480 7.117065 5.606971 3.143908 6.683913 1.079443 4.071361 5.233883 5.170370 4.691319 7.127257 6.354899 6.675022 7.580921 7.201924 4.212530 4.805323 6.482741 5.951145 8.076412 5.577496 4.173592 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3387568 0.2277133 0.1958559 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= 941 RedAO= T EigKep= 1.12D-06 NBF= 941 NBsUse= 937 1.00D-06 EigRej= 8.93D-07 NBFU= 937 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= 1052 1052 1052 1052 1052 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.32161087810 -1261.37479372207 -0.053182843975 -1261.37477297005 0.000020752018 -1261.37505718186 -0.000284211810 -1261.37508920134 -0.000032019477 -1261.37509264083 -0.000003439487 -1261.37509328831 -0.000000647483 -1261.37509333300 -0.000000044692 -1261.37509334031 -0.000000007308 -1261.37509334059 -0.000000000281 -1261.37509334041 0.000000000182 -1261.37509334044 -0.000000000029 -1261.37509334 12 1.256404398941e+03 -6.240416891661e+03 2.078786220065e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828877039 LenY= 2827750257 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. PT30840.700S Tue Jul 27 18:09:09 2021 GINC-CIBELES2-327 PAULAPLA 27-Jul-2021 0 Single Point myclobutanilCONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3750933 RMSD=4.689e-09 Dipole=0.2537671,-0.2003799,-0.3208512 Quadrupole=-3.5192149,2.8912001,0.6280148,2.5566709,-13.7785109,-3.7359515 PG=C01 [X(C15H17Cl1N4)] 0 -3.1961756493 3.4354210128 0.6394840139 0 -0.4926922199 -2.3563676685 -0.482278629 0 0.0071249454 -2.7165807388 -1.6967838373 0 -2.2012773519 -2.2697893259 -1.8507937566 0 2.3327381901 -0.9804674707 3.1143123491 0 1.1003573886 -0.8740728798 0.8009965835 0 2.1966980955 -0.7681101433 -0.2977119714 0 0.3453142531 -2.2519279334 0.6968854442 0 3.0488550901 0.5029053914 -0.2337463792 0 0.0727178925 0.2677826797 0.7766255719 0 4.1024721606 0.5731692541 -1.3486873761 0 1.7821996563 -0.913898297 2.1033193221 0 -0.5661038158 0.6864411054 1.9475372433 0 -0.3167374364 0.8403619882 -0.4378944367 0 3.5134667713 0.7114400521 -2.7562100652 0 -1.5653131274 1.6562429087 1.9166602874 0 -1.3144287554 1.8104005762 -0.4878826353 0 -1.8087622735 -2.0913679726 -0.5993341584 0 -1.9289130718 2.2072419883 0.693623677 0 -1.0542878783 -2.6499768993 -2.4801153914 0 1.7030482405 -0.8587384603 -1.2644801162 0 2.8419475389 -1.647182549 -0.2033990895 0 -0.3011611152 -2.3756292572 1.5652776072 0 1.0696038411 -3.0660539011 0.6736941802 0 3.5533726173 0.5497237861 0.7376785002 0 2.4059414865 1.3875125415 -0.2929184057 0 4.7407061478 -0.3178879614 -1.3021545157 0 4.7559130424 1.4299410888 -1.1503237802 0 -0.2921311088 0.2609852262 2.9062647604 0 0.1481796105 0.5375722848 -1.3666843052 0 2.9283200369 -0.166650452 -3.0447751767 0 4.3055436177 0.834065783 -3.5013665747 0 2.856985358 1.586226079 -2.8214433406 0 -2.0490174083 1.9739553779 2.8317189837 0 -1.6070254993 2.2449286666 -1.4353692346 0 -2.4176492085 -1.7792676494 0.2346861872 0 -1.0020451975 -2.888100155 -3.5316686039