Gaussian 16 GINC-CIBELES2-326 PAULAPLA Optimization myclobutanil CONF31 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-2588691/Gau-26943.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2588691/" chk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF31/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization myclobutanil CONF31 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 1.73 1.3354 1.437 1.3376 1.3074 1.3094 1.3485 1.1495 1.5452 1.5494 1.522 1.4648 1.5223 1.0916 1.0936 1.0888 1.0893 1.5261 1.0936 1.0938 1.3892 1.3935 1.5222 1.0942 1.0927 1.3876 1.0825 1.3842 1.0827 1.0924 1.0912 1.0909 1.383 1.0814 1.3865 1.0815 1.0791 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 121.2248 109.8346 128.776 102.6352 102.6596 108.0328 113.1798 107.2522 109.1192 108.6185 110.5116 114.4053 107.7225 108.0098 110.7087 109.7376 105.8696 113.0762 108.5067 108.5302 110.3971 108.4469 107.7332 112.8817 109.4959 110.0408 108.7438 109.1529 106.3045 122.2755 119.1748 118.412 114.004 109.5218 108.2385 109.6902 109.053 106.0159 121.1211 120.9446 117.934 121.174 120.95 117.8757 111.2569 112.3917 111.0359 107.5529 107.4216 106.9294 119.3083 119.8534 120.8379 119.2325 119.9494 120.8181 109.9914 123.1218 126.8827 119.7204 119.5284 120.7512 114.8754 121.8102 123.3116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 -1 -2 181.251 estimate D2E/DX2|estimate D2E/DX2 182.0307 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 16 176.1956 0.4689 -84.9131 37.9139 154.7186 89.9285 -147.2445 -30.4397 -0.6669 -179.9829 -175.9787 4.7053 -0.133 179.2751 0.5378 179.8216 -0.2515 -179.6495 179.8335 56.2837 -57.6551 58.8962 -64.6536 -178.5923 -63.251 173.1991 59.2604 179.4177 57.6469 -60.1666 -57.1485 -178.9193 63.2672 63.3904 -58.3805 -176.1939 -136.3422 47.9935 103.3372 -72.327 -16.0341 168.3017 178.8961 57.603 -58.8944 -59.1731 179.5338 63.0364 57.3285 -63.9645 179.538 64.4626 -58.8503 -174.0041 -173.8189 62.8682 -52.2857 -58.2438 178.4432 63.2894 -176.031 3.774 -0.3351 179.4698 176.1756 -3.6211 0.3432 -179.4535 54.9795 -65.7021 174.5705 178.2009 57.5194 -62.2081 -66.1018 173.2166 53.4891 0.2039 179.9938 -179.6068 0.1832 -0.219 179.8152 179.5838 -0.382 179.8819 -0.0727 0.0941 -179.8605 -179.8743 0.0803 0.0911 -179.9542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1647.8451006501 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= 2.36D-06 NBF= 550 NBsUse= 547 1.00D-06 EigRej= 9.91D-07 NBFU= 547 Berny optimization. local minimum Step number 14 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00330 0.00368 0.00430 0.00480 0.00544 0.00670 0.01553 0.01694 0.02200 0.02241 0.02257 0.02273 0.02278 0.02287 0.02296 0.02297 0.02604 0.02638 0.02812 0.03497 0.03636 0.03822 0.04474 0.04735 0.04868 0.04929 0.05296 0.05440 0.05493 0.05599 0.05887 0.07112 0.07721 0.08185 0.08450 0.08626 0.08698 0.09039 0.09775 0.12344 0.12422 0.12499 0.13211 0.15586 0.15910 0.15997 0.15999 0.16001 0.16009 0.16023 0.16044 0.16101 0.18648 0.19799 0.20153 0.21952 0.21969 0.22260 0.22483 0.23107 0.23512 0.23937 0.24346 0.25004 0.26700 0.28206 0.28959 0.29317 0.29617 0.30155 0.30448 0.32642 0.33286 0.34352 0.34394 0.34452 0.34512 0.34557 0.34636 0.34729 0.34761 0.34940 0.34968 0.35226 0.35728 0.35787 0.35836 0.35849 0.36076 0.36172 0.36911 0.41580 0.43416 0.43761 0.47388 0.47677 0.48179 0.49009 0.49278 0.51564 0.54302 0.60157 0.65034 1.34501 -2.69291580e-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 3.33657 2.57153 2.74349 2.54622 2.49608 2.50215 2.57455 2.17814 2.94860 2.95537 2.90020 2.77762 2.89288 2.06345 2.06885 2.05886 2.05831 2.90178 2.07004 2.07025 2.63666 2.64465 2.89498 2.07308 2.07029 2.63502 2.04732 2.62827 2.04666 2.07055 2.06765 2.06799 2.62291 2.04582 2.62982 2.04617 2.03856 2.03981 2.12049 1.91163 2.24825 1.79299 1.79743 1.87276 1.97020 1.87526 1.91185 1.89728 1.93412 1.99940 1.86870 1.88153 1.93001 1.91631 1.86210 1.98560 1.88788 1.88199 1.92264 1.88346 1.90048 1.97381 1.90618 1.91295 1.90057 1.90654 1.86031 2.13328 2.07810 2.07036 1.99309 1.90743 1.88817 1.91346 1.90165 1.85485 2.11345 2.10410 2.06562 2.11318 2.10406 2.06594 1.93616 1.95614 1.93606 1.88030 1.87956 1.87235 2.07634 2.09988 2.10695 2.07629 2.10191 2.10498 1.92215 2.14241 2.21862 2.08443 2.08202 2.11674 2.00052 2.12688 2.15576 3.16852 3.17039 3.07579 0.00813 -1.48131 0.66090 2.71361 1.57081 -2.57016 -0.51745 -0.01038 3.12880 -3.07104 0.06814 -0.00347 3.13040 0.00764 -3.13140 -0.00250 -3.13623 3.12314 0.97643 -1.02137 1.01515 -1.13157 -3.12937 -1.12250 3.01397 1.01617 -3.11415 1.04601 -1.02672 -0.96966 -3.09268 1.11778 1.14601 -0.97701 -3.04974 -2.33680 0.86332 1.86082 -1.22225 -0.23244 2.96767 3.10646 0.98715 -1.04490 -1.06341 3.10047 1.06842 0.98675 -1.13256 3.11858 1.13965 -1.01052 -3.02301 -3.02107 1.11194 -0.90055 -0.99576 3.13726 1.12477 -3.08992 0.04653 -0.00660 3.12985 3.09160 -0.05038 0.00640 -3.13557 0.96853 -1.13405 3.05674 3.11543 1.01285 -1.07955 -1.14454 3.03606 0.94367 0.00378 3.14019 -3.13278 0.00363 -0.00337 3.13803 3.13859 -0.00319 3.13998 -0.00063 0.00360 -3.13701 -3.14018 0.00043 0.00160 -3.14098 0.00001 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 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0.00019 0.00017 0.00015 0.00015 0.00012 0.00012 0.00011 0.00010 0.00010 0.00009 0.00012 0.00012 0.00012 -0.00018 -0.00016 -0.00015 -0.00014 -0.00016 -0.00015 0.00006 0.00006 0.00007 0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00003 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0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 3.33660 2.57153 2.74349 2.54622 2.49608 2.50216 2.57455 2.17814 2.94860 2.95539 2.90019 2.77762 2.89289 2.06345 2.06885 2.05886 2.05831 2.90178 2.07004 2.07025 2.63668 2.64465 2.89498 2.07308 2.07029 2.63502 2.04732 2.62827 2.04666 2.07056 2.06765 2.06799 2.62291 2.04582 2.62981 2.04617 2.03856 2.03981 2.12048 1.91163 2.24826 1.79299 1.79743 1.87275 1.97020 1.87526 1.91183 1.89727 1.93415 1.99940 1.86870 1.88153 1.93002 1.91631 1.86210 1.98560 1.88787 1.88199 1.92264 1.88345 1.90049 1.97382 1.90617 1.91296 1.90058 1.90654 1.86031 2.13328 2.07810 2.07036 1.99309 1.90743 1.88818 1.91345 1.90165 1.85485 2.11345 2.10410 2.06562 2.11318 2.10406 2.06594 1.93616 1.95614 1.93606 1.88030 1.87956 1.87235 2.07633 2.09989 2.10696 2.07628 2.10191 2.10499 1.92215 2.14240 2.21862 2.08442 2.08202 2.11675 2.00052 2.12688 2.15576 3.16842 3.17038 3.07592 0.00812 -1.48162 0.66059 2.71331 1.57067 -2.57031 -0.51759 -0.01029 3.12879 -3.07110 0.06798 -0.00354 3.13044 0.00752 -3.13143 -0.00237 -3.13622 3.12329 0.97656 -1.02124 1.01532 -1.13141 -3.12921 -1.12236 3.01410 1.01630 -3.11409 1.04609 -1.02665 -0.96961 -3.09262 1.11783 1.14608 -0.97693 -3.04967 -2.33696 0.86317 1.86067 -1.22238 -0.23259 2.96754 3.10653 0.98723 -1.04482 -1.06333 3.10055 1.06850 0.98683 -1.13247 3.11867 1.13970 -1.01046 -3.02296 -3.02103 1.11199 -0.90051 -0.99572 3.13730 1.12481 -3.08990 0.04655 -0.00659 3.12986 3.09157 -0.05040 0.00639 -3.13559 0.96848 -1.13411 3.05669 3.11538 1.01279 -1.07960 -1.14459 3.03600 0.94361 0.00378 3.14018 -3.13278 0.00363 -0.00337 3.13803 3.13860 -0.00319 3.13997 -0.00063 0.00359 -3.13702 -3.14017 0.00044 0.00161 -3.14096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000755 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.586063e-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 1.3608 1.4518 1.3474 1.3209 1.3241 1.3624 1.1526 1.5603 1.5639 1.5347 1.4699 1.5308 1.0919 1.0948 1.0895 1.0892 1.5356 1.0954 1.0955 1.3953 1.3995 1.532 1.097 1.0955 1.3944 1.0834 1.3908 1.083 1.0957 1.0942 1.0943 1.388 1.0826 1.3916 1.0828 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 37 121.4949 109.5284 128.815 102.7307 102.9853 107.3014 112.8839 107.4447 109.5407 108.7059 110.8169 114.5574 107.0687 107.8039 110.5815 109.7968 106.6902 113.7662 108.1677 107.8298 110.1593 107.9141 108.8896 113.0912 109.2159 109.6041 108.8949 109.2369 106.5877 122.2279 119.0666 118.6229 114.1957 109.2874 108.1842 109.6329 108.9568 106.275 121.0915 120.5563 118.3516 121.0763 120.5538 118.3699 110.9336 112.0785 110.9281 107.733 107.691 107.2779 118.9654 120.3144 120.7195 118.9628 120.4307 120.6066 110.1313 122.751 127.1175 119.4288 119.2911 121.2801 114.6212 121.8611 123.5161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 -1 181.5426 -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 1 176.2296 0.4659 -84.8728 37.8671 155.4784 90.0009 -147.2592 -29.6479 -0.5945 179.2671 -175.9577 3.9039 -0.1989 179.3589 0.4379 -179.4161 -0.1431 -179.6926 178.9429 55.945 -58.5205 58.1637 -64.8342 -179.2997 -64.3143 172.6879 58.2223 -178.4276 59.9321 -58.8266 -55.5572 -177.1975 64.0438 65.6615 -55.9788 -174.7374 -133.8886 49.4646 106.617 -70.0298 -13.3181 170.0351 177.9869 56.5597 -59.8681 -60.9291 177.6437 61.2159 56.5364 -64.8908 178.6813 65.2973 -57.8983 -173.2055 -173.0947 63.7097 -51.5975 -57.0529 179.7516 64.4444 -177.0396 2.666 -0.3784 179.3272 177.1354 -2.8864 0.3667 -179.6551 55.4928 -64.9765 175.1381 178.5011 58.0318 -61.8536 -65.5773 173.9534 54.0681 0.2168 179.9197 -179.4951 0.2078 -0.1931 179.7961 179.8282 -0.1826 179.9077 -0.0359 0.206 -179.7376 -179.9192 0.0245 0.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0429201116 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 6.446848 0.000000 7.308799 1.335363 0.000000 6.232601 2.168229 2.238550 0.000000 7.456626 3.711215 3.445804 5.155682 0.000000 6.032118 2.492213 3.245922 4.375836 2.613726 0.000000 6.812352 3.808523 4.577583 5.819922 3.388530 1.545239 0.000000 6.636172 1.437003 2.416134 3.567872 3.440293 1.549432 2.504163 0.000000 6.823989 5.060161 5.729547 6.916950 3.684042 2.578556 1.522275 3.901305 0.000000 4.512655 2.927674 3.842710 4.207434 3.470360 1.521961 2.560380 2.502374 3.092974 0.000000 7.964029 6.336816 7.029624 8.292563 4.962290 3.936862 2.540300 5.041266 1.526148 4.513029 0.000000 6.725200 2.947674 3.084758 4.630490 1.149490 1.464786 2.424033 2.448579 2.989651 2.454441 4.369959 0.000000 3.985367 3.383927 3.979323 4.052650 3.487855 2.550351 3.749673 3.463532 3.999808 1.389202 5.489762 2.806470 0.000000 3.982362 3.677928 4.829431 4.802871 4.809546 2.515127 3.012996 3.143144 3.503810 1.393483 4.653582 3.741680 2.390365 0.000000 7.933423 6.764190 7.664925 8.680765 6.139634 4.548544 3.116414 5.417567 2.556660 4.923659 1.522249 5.358481 6.062014 4.627012 0.000000 2.697781 4.388065 5.035991 4.535909 4.813699 3.825936 4.897465 4.613362 5.003519 2.418237 6.407071 4.190872 1.387586 2.769671 6.807825 0.000000 2.698099 4.618654 5.734526 5.221205 5.847530 3.800298 4.352816 4.374133 4.611715 2.419611 5.699506 4.869429 2.771233 1.384154 5.556747 2.407487 0.000000 5.736105 1.337612 2.187358 1.309372 4.748386 3.379603 4.725012 2.502355 5.888279 3.222635 7.200645 3.979298 3.437872 3.670738 7.473709 4.050602 4.250718 0.000000 1.730017 4.909238 5.812416 5.091617 5.838016 4.302459 5.130105 4.974359 5.250583 2.782639 6.488997 5.037987 2.390996 2.390126 6.579995 1.383003 1.386501 4.411045 0.000000 7.142797 2.063085 1.307414 1.348522 4.407339 4.234448 5.672884 3.444617 6.765986 4.447341 8.134335 4.114641 4.288122 5.333862 8.715749 5.062561 5.979231 2.075309 5.850267 0.000000 6.697114 4.021217 5.009781 5.980629 4.400548 2.146260 1.091645 2.665986 2.164320 2.815450 2.794056 3.357392 4.166430 2.754831 2.789925 5.138405 4.067547 4.762607 5.087866 6.030907 0.000000 7.857120 4.029185 4.601992 6.161463 3.394515 2.151459 1.093633 2.682642 2.153558 3.480096 2.765739 2.631239 4.594046 4.028287 3.458251 5.833952 5.393876 5.135002 6.156170 5.822110 1.743744 0.000000 7.713777 2.060059 2.575782 4.185852 3.479187 2.182266 2.718547 1.088838 4.160584 3.454911 5.117520 2.688227 4.388003 4.130279 5.575732 5.617145 5.414385 3.291006 6.037806 3.781708 2.973170 2.437143 0.000000 6.480069 2.060725 3.260609 3.915182 4.445908 2.157670 2.710110 1.089332 4.141986 2.742892 5.117999 3.381609 3.891280 2.864394 5.178908 4.840514 4.053142 2.676977 4.895714 4.100548 2.411356 3.007569 1.759191 0.000000 7.181464 5.220747 5.653777 7.013089 3.018604 2.804944 2.150462 4.214309 1.093603 3.411520 2.144230 2.640109 4.015419 4.150878 3.479053 5.103270 5.209253 6.132207 5.607804 6.694897 3.062433 2.506592 4.385480 4.698022 0.000000 5.900485 5.242233 6.018993 6.884345 4.137321 2.823321 2.157514 4.227502 1.093785 2.752566 2.149614 3.386269 3.540791 2.945860 2.785723 4.309560 3.830683 5.851949 4.422630 6.907210 2.521844 3.060662 4.726251 4.361417 1.750417 0.000000 8.878143 6.480412 7.050497 8.543031 4.958342 4.217404 2.775437 5.143195 2.154672 5.096229 1.094250 4.485511 6.097713 5.376750 2.153393 7.148830 6.537783 7.485640 7.331366 8.243937 3.124935 2.550807 4.984936 5.297145 2.488783 3.054052 0.000000 8.223519 7.176773 7.807665 9.053370 5.391937 4.708763 3.462823 5.954610 2.137076 5.124194 1.092740 4.953161 5.916199 5.296225 2.144143 6.736813 6.193595 8.011056 6.852289 8.878675 3.802892 3.727730 6.069840 6.094193 2.400228 2.477956 1.746791 0.000000 4.820163 3.446710 3.668708 4.044184 2.809286 2.782666 4.070875 3.683446 4.283869 2.155990 5.806409 2.454442 1.082516 3.383216 6.599332 2.122393 3.853372 3.687015 3.359962 3.976777 4.701940 4.739818 4.443692 4.359864 4.027728 4.006751 6.289957 6.178500 0.000000 4.816954 3.950002 5.187490 5.319163 5.253173 2.722742 2.757617 3.122651 3.413406 2.160087 4.295905 4.125912 3.382784 1.082727 3.995642 3.852020 2.118867 4.069879 3.359750 5.821938 2.129157 3.698775 3.972944 2.554616 4.266305 3.018418 4.967477 5.066222 4.297510 0.000000 7.139616 6.869511 7.859112 8.622936 6.428215 4.672656 3.452230 5.623154 2.792529 4.698567 2.171682 5.586498 5.761821 4.187364 1.092354 6.307513 4.898471 7.408972 5.923518 8.799980 3.034850 4.068115 5.977477 5.310304 3.761925 2.576365 3.069976 2.535133 6.422160 3.616111 0.000000 8.013544 6.268969 7.228926 8.222360 6.163029 4.304985 2.878771 4.882541 2.889881 4.807307 2.184859 5.284227 6.081515 4.433648 1.091235 6.880127 5.464659 6.976147 6.606946 8.287403 2.265675 3.110320 4.980034 4.504896 3.886618 3.231631 2.506700 3.069194 6.655401 3.623714 1.761540 0.000000 8.876462 7.798877 8.674629 9.746582 7.045441 5.598200 4.123301 6.425335 3.497344 6.011710 2.167842 6.335651 7.129606 5.689867 1.090920 7.851997 6.560586 8.533856 7.591707 9.756588 3.806547 4.308021 6.495505 6.168552 4.292727 3.758219 2.515929 2.451032 7.644583 5.024631 1.759807 1.753340 0.000000 2.853333 5.058878 5.498667 4.868849 5.222068 4.690467 5.824728 5.462753 5.843789 3.393340 7.263614 4.801325 2.142093 3.851001 7.761425 1.081361 3.390750 4.654969 2.148321 5.348827 6.154960 6.715023 6.426459 5.787511 5.796982 5.156269 7.993161 7.503061 2.433050 4.933372 7.255864 7.892633 8.788956 0.000000 2.852087 5.414596 6.608231 5.970565 6.849649 4.654404 4.995940 5.102217 5.237943 3.395895 6.123192 5.832415 3.852690 2.140123 5.716182 3.390188 1.081480 4.965261 2.151369 6.831857 4.508757 6.025039 6.110664 4.587058 5.962333 4.431182 6.999308 6.615885 4.934851 2.430392 4.950449 5.582487 6.639082 4.289043 0.000000 5.132272 2.128629 3.214219 2.138907 5.414498 3.606956 4.785406 2.836696 5.910693 3.155813 7.153000 4.507956 3.522955 3.176337 7.222888 3.889368 3.575910 1.079093 3.905023 3.133924 4.606030 5.336787 3.752441 2.611485 6.318987 5.741015 7.544902 7.971652 4.058263 3.505843 7.042599 6.698002 8.275668 4.607543 4.133166 0.000000 7.888586 3.103083 2.088205 2.140281 4.865841 5.147285 6.580583 4.430282 7.612844 5.386606 8.990659 4.801265 5.068336 6.344031 9.662941 5.789793 6.940523 3.116585 6.684098 1.078957 7.017009 6.660354 4.640336 5.142678 7.430747 7.782365 9.052193 9.693588 4.592552 6.874223 9.774647 9.263791 10.694125 5.912939 7.816437 4.146359 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 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4.294714 3.052124 5.030724 5.147660 4.302583 0.000000 7.203019 6.939446 7.968177 8.703836 6.494391 4.737221 3.494833 5.681086 2.811012 4.767262 2.178732 5.654353 5.805879 4.279198 1.095690 6.347848 4.975967 7.468224 5.971942 8.909815 3.089527 4.103072 6.047282 5.343521 3.776807 2.586995 3.079339 2.537587 6.450079 3.740910 0.000000 8.073468 6.310918 7.314059 8.271113 6.208192 4.348981 2.904597 4.915838 2.899416 4.854897 2.191836 5.329227 6.114274 4.495438 1.094154 6.913595 5.519021 7.002287 6.643189 8.369389 2.309006 3.135215 5.033451 4.511869 3.901475 3.226575 2.516106 3.078466 6.673860 3.708634 1.768618 0.000000 8.944500 7.856160 8.774565 9.818126 7.094636 5.649702 4.155863 6.466747 3.517583 6.071510 2.177639 6.386908 7.165019 5.774166 1.094333 7.887685 6.636967 8.580837 7.639570 9.858794 3.858195 4.331279 6.549445 6.184689 4.313879 3.777241 2.523226 2.463336 7.659889 5.137923 1.768289 1.762382 0.000000 2.873420 5.174040 5.602305 5.055718 5.245568 4.718594 5.840338 5.542395 5.826738 3.408393 7.254665 4.830830 2.154125 3.868569 7.783210 1.082602 3.404298 4.826702 2.152610 5.493242 6.166808 6.733561 6.489421 5.875545 5.749603 5.138258 7.982079 7.476235 2.455388 4.951423 7.283897 7.919835 8.812300 0.000000 2.871847 5.406659 6.612182 5.930600 6.885980 4.681650 5.031387 5.126282 5.267469 3.410396 6.180827 5.867634 3.868788 2.152285 5.799640 3.403144 1.082785 4.933461 2.154872 6.815627 4.537440 6.063704 6.147565 4.614487 5.973430 4.446197 7.052502 6.674623 4.951957 2.453947 5.047353 5.653698 6.738859 4.298312 0.000000 5.249613 2.133515 3.238419 2.154255 5.492397 3.635327 4.793381 2.850640 5.930707 3.195667 7.172447 4.569161 3.653108 3.143959 7.240496 4.036264 3.576886 1.078758 3.988795 3.160696 4.573042 5.348746 3.765862 2.611545 6.347546 5.752762 7.555568 7.998520 4.214251 3.404791 7.073736 6.694841 8.293674 4.789590 4.095460 0.000000 7.949017 3.135981 2.101207 2.155300 5.010662 5.216132 6.666893 4.478086 7.727638 5.437577 9.110481 4.912224 5.175057 6.345277 9.776449 5.885934 6.943423 3.144217 6.724509 1.079422 7.063607 6.757859 4.682434 5.180516 7.561548 7.888037 9.167537 9.822263 4.755896 6.840340 9.892688 9.355356 10.807647 6.049737 7.793148 4.174149 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3002759 0.2700127 0.1670812 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= 566 566 566 566 566 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 1630.9541466816 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 -0.0421701570 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 1627.6069117656 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 -0.0421983657 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 1634.4074597099 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 -0.0425147764 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 1633.4568308978 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 -0.0424322666 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 1633.0737843834 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 -0.0423866505 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 1633.3469549801 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 -0.0423913836 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 1633.0103525387 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 -0.0423659714 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 1633.2000121227 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 -0.0423823145 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 1633.1970026092 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 -0.0423809034 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 1633.1910902182 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 -0.0423820857 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 1633.1874842477 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 -0.0423822260 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 1633.1836722664 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 -0.0423828350 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 1633.1616345763 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 -0.0423828698 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= 1.09D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.81D-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= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1260.81548673069 -1261.01388782839 -0.198401097693 -1261.26462766675 -0.250739838359 -1261.29097504332 -0.026347376572 -1261.31369352656 -0.022718483244 -1261.31451276178 -0.000819235221 -1261.31463114350 -0.000118381717 -1261.31463804604 -0.000006902541 -1261.31463869431 -0.000000648265 -1261.31463880506 -0.000000110755 -1261.31463880955 -0.000000004487 -1261.31463881007 -0.000000000521 -1261.31463881006 0.000000000010 -1261.31463881018 -0.000000000119 -1261.31463881002 0.000000000153 -1261.31463881 15 1.257223278048e+03 -6.248902970900e+03 2.082565903960e+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. -1.72069184e+00 -1.43397768e+00 -2.25154291e+00 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 -0.010887571 0.011133722 0.000993303 0.005369912 0.007086092 -0.007989130 0.009844547 -0.013123267 0.008788806 -0.015742453 -0.000601422 0.000780634 0.001377871 -0.003184788 0.006443441 0.000980091 -0.000462746 0.002508000 0.003568121 -0.000406665 -0.003994761 0.006647680 -0.000243717 -0.007120650 0.000057339 0.001035552 0.002811371 -0.000185917 0.001396921 -0.000201851 0.002296071 0.000147022 0.001601647 0.000167606 0.000411922 -0.002196432 0.000098621 -0.002712551 0.003977650 0.002754165 0.000430194 -0.004373137 0.001078321 0.001898393 -0.003189615 -0.002643135 -0.000604035 0.004470142 0.000591451 0.002787291 -0.003915020 -0.000763058 0.012983535 -0.010984698 0.005399432 -0.005477836 -0.000491111 -0.009874204 -0.012217854 0.008551516 -0.000963113 0.000447462 0.000162212 0.000614538 -0.000987064 0.000539594 0.000317889 -0.001140854 0.000941062 -0.000765947 0.001119883 0.000331405 -0.000335621 -0.000901899 0.001018891 -0.001086977 0.000845800 -0.000394399 0.000921101 -0.001728892 -0.000292179 0.000791083 0.001259861 0.001384476 0.000632824 -0.000989551 0.000038350 0.000565791 -0.000805546 -0.000037587 -0.001581245 0.001669977 0.000497302 -0.000652485 -0.001280043 -0.001307022 0.002286505 0.000832649 -0.000358728 -0.001007712 0.000501931 0.000612982 -0.000644466 0.001058905 -0.000437096 0.000931923 0.000219948 0.000432476 -0.000158978 -0.000398328 0.000398156 0.015742453 0.004262572 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.31757575777 -1261.31757958915 -0.000003831374 -1261.31757959530 -0.000000006155 -1261.31757964576 -0.000000050455 -1261.31757964888 -0.000000003128 -1261.31757964957 -0.000000000685 -1261.31757964963 -0.000000000057 -1261.31757964967 -0.000000000039 -1261.31757965 8 1.256658794184e+03 -6.219094439360e+03 2.068001396638e+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) PT91715S Tue Jul 27 14:49:12 2021 -1.81897271e+00 -1.30454111e+00 -2.25052452e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1261.3175796 8.652E-9 5.249E-6 -0.3641002,-7.3261396,7.6902398,1.4420325,-8.7185857,4.5363915 C01 [X(C15H17Cl1N4)] 1.6834958 1.4452488 -2.2699004 -0.000013595 0.000003385 -0.000008977 0.000005259 0.000011535 0.000006398 0.000006496 -0.000003642 0.000001490 -0.000002702 -0.000004213 0.000004544 -0.000002811 -0.000000063 0.000004195 0.000001885 0.000000689 0.000008394 -0.000002179 0.000001876 0.000004498 0.000000938 -0.000007925 -0.000003764 -0.000001570 0.000004027 0.000002460 0.000001712 -0.000002052 -0.000009614 -0.000002858 0.000004921 0.000005119 0.000004250 0.000008389 -0.000001262 -0.000006707 0.000001280 -0.000000833 0.000000990 -0.000005347 0.000000369 -0.000001044 0.000003452 0.000006466 -0.000006912 -0.000001043 -0.000003596 -0.000007337 0.000001831 -0.000003323 0.000010331 -0.000006479 -0.000016058 0.000009214 -0.000014592 -0.000010894 0.000003365 -0.000010486 -0.000007493 0.000000826 0.000000643 0.000001912 0.000002082 0.000001642 0.000004967 0.000004785 -0.000001032 0.000003327 0.000006097 -0.000001380 0.000000862 -0.000004183 0.000003557 0.000004697 -0.000003329 0.000003039 0.000002598 0.000000384 0.000005193 0.000007325 -0.000003164 0.000006591 0.000005902 -0.000004061 0.000000252 -0.000002114 0.000002065 -0.000001052 -0.000002344 -0.000002468 0.000003955 0.000002992 0.000002407 0.000002698 0.000003788 0.000000269 0.000005327 0.000005907 -0.000005802 -0.000002604 -0.000006787 -0.000000080 -0.000004421 -0.000006835 0.000003474 -0.000004425 -0.000002392 0.000003971 -0.000003524 -0.000001926 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-CIBELES2-326 PAULAPLA Optimization myclobutanil CONF31 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 CONF31 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/CONF31/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 1.3608 1.4518 1.3474 1.3209 1.3241 1.3624 1.1526 1.5603 1.5639 1.5347 1.4699 1.5308 1.0919 1.0948 1.0895 1.0892 1.5356 1.0954 1.0955 1.3953 1.3995 1.532 1.097 1.0955 1.3944 1.0834 1.3908 1.083 1.0957 1.0942 1.0943 1.388 1.0826 1.3916 1.0828 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 37 121.4949 109.5284 128.815 102.7307 102.9853 107.3014 112.8839 107.4447 109.5407 108.7059 110.8169 114.5574 107.0687 107.8039 110.5815 109.7968 106.6902 113.7662 108.1677 107.8298 110.1593 107.9141 108.8896 113.0912 109.2159 109.6041 108.8949 109.2369 106.5877 122.2279 119.0666 118.6229 114.1957 109.2874 108.1842 109.6329 108.9568 106.275 121.0915 120.5563 118.3516 121.0763 120.5538 118.3699 110.9336 112.0785 110.9281 107.733 107.691 107.2779 118.9654 120.3144 120.7195 118.9628 120.4307 120.6066 110.1313 122.751 127.1175 119.4288 119.2911 121.2801 114.6212 121.8611 123.5161 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 -1 -2 181.5426 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.6497 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 16 176.2296 0.4659 -84.8728 37.8671 155.4784 90.0009 -147.2592 -29.6479 -0.5945 179.2671 -175.9577 3.9039 -0.1989 179.3589 0.4379 -179.4161 -0.1431 -179.6926 178.9429 55.945 -58.5205 58.1637 -64.8342 -179.2997 -64.3143 172.6879 58.2223 -178.4276 59.9321 -58.8266 -55.5572 -177.1975 64.0438 65.6615 -55.9788 -174.7374 -133.8886 49.4646 106.617 -70.0298 -13.3181 170.0351 177.9869 56.5597 -59.8681 -60.9291 177.6437 61.2159 56.5364 -64.8908 178.6813 65.2973 -57.8983 -173.2055 -173.0947 63.7097 -51.5975 -57.0529 179.7516 64.4444 -177.0396 2.666 -0.3784 179.3272 177.1354 -2.8864 0.3667 -179.6551 55.4928 -64.9765 175.1381 178.5011 58.0318 -61.8536 -65.5773 173.9534 54.0681 0.2168 179.9197 -179.4951 0.2078 -0.1931 179.7961 179.8282 -0.1826 179.9077 -0.0359 0.206 -179.7376 -179.9192 0.0245 0.0916 -179.9647 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00165 0.00201 0.00222 0.00361 0.00374 0.00503 0.00706 0.00793 0.01544 0.01748 0.01777 0.02151 0.02247 0.02363 0.02579 0.02666 0.02862 0.02949 0.03454 0.03652 0.03784 0.03831 0.03902 0.03983 0.04117 0.04309 0.04533 0.04648 0.05078 0.05801 0.05833 0.06463 0.06639 0.07165 0.07314 0.07354 0.07714 0.08361 0.08512 0.08718 0.10300 0.10875 0.11147 0.11405 0.11682 0.11755 0.12012 0.12067 0.12681 0.12806 0.13427 0.14037 0.15313 0.15838 0.17159 0.17699 0.18421 0.19007 0.19518 0.20053 0.20119 0.22055 0.22552 0.22696 0.23096 0.24881 0.25195 0.25804 0.26210 0.27370 0.27915 0.28803 0.30126 0.31059 0.32105 0.32188 0.32486 0.32778 0.32834 0.32989 0.33142 0.33196 0.33870 0.34030 0.34127 0.34369 0.34474 0.34983 0.35992 0.36140 0.36223 0.36421 0.36897 0.37227 0.37501 0.40193 0.41571 0.42757 0.44394 0.46517 0.46814 0.49856 0.50607 0.55505 1.24758 Angle between quadratic step and forces= 69.96 degrees. 1 2 0.00021321 0.00000002 0.00000001 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 3.33657 2.57153 2.74349 2.54622 2.49608 2.50215 2.57455 2.17814 2.94860 2.95537 2.90020 2.77762 2.89288 2.06345 2.06885 2.05886 2.05831 2.90178 2.07004 2.07025 2.63666 2.64465 2.89498 2.07308 2.07029 2.63502 2.04732 2.62827 2.04666 2.07055 2.06765 2.06799 2.62291 2.04582 2.62982 2.04617 2.03856 2.03981 2.12049 1.91163 2.24825 1.79299 1.79743 1.87276 1.97020 1.87526 1.91185 1.89728 1.93412 1.99940 1.86870 1.88153 1.93001 1.91631 1.86210 1.98560 1.88788 1.88199 1.92264 1.88346 1.90048 1.97381 1.90618 1.91295 1.90057 1.90654 1.86031 2.13328 2.07810 2.07036 1.99309 1.90743 1.88817 1.91346 1.90165 1.85485 2.11345 2.10410 2.06562 2.11318 2.10406 2.06594 1.93616 1.95614 1.93606 1.88030 1.87956 1.87235 2.07634 2.09988 2.10695 2.07629 2.10191 2.10498 1.92215 2.14241 2.21862 2.08443 2.08202 2.11674 2.00052 2.12688 2.15576 3.16852 3.17039 3.07579 0.00813 -1.48131 0.66090 2.71361 1.57081 -2.57016 -0.51745 -0.01038 3.12880 -3.07104 0.06814 -0.00347 3.13040 0.00764 -3.13140 -0.00250 -3.13623 3.12314 0.97643 -1.02137 1.01515 -1.13157 -3.12937 -1.12250 3.01397 1.01617 -3.11415 1.04601 -1.02672 -0.96966 -3.09268 1.11778 1.14601 -0.97701 -3.04974 -2.33680 0.86332 1.86082 -1.22225 -0.23244 2.96767 3.10646 0.98715 -1.04490 -1.06341 3.10047 1.06842 0.98675 -1.13256 3.11858 1.13965 -1.01052 -3.02301 -3.02107 1.11194 -0.90055 -0.99576 3.13726 1.12477 -3.08992 0.04653 -0.00660 3.12985 3.09160 -0.05038 0.00640 -3.13557 0.96853 -1.13405 3.05674 3.11543 1.01285 -1.07955 -1.14454 3.03606 0.94367 0.00378 3.14019 -3.13278 0.00363 -0.00337 3.13803 3.13859 -0.00319 3.13998 -0.00063 0.00360 -3.13701 -3.14018 0.00043 0.00160 -3.14098 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00004 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00004 -0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00009 0.00001 0.00023 -0.00004 -0.00032 -0.00032 -0.00030 0.00001 0.00001 0.00003 0.00008 -0.00002 -0.00022 -0.00031 -0.00001 0.00004 -0.00008 0.00002 0.00006 0.00000 0.00010 0.00008 0.00009 0.00014 0.00012 0.00013 0.00010 0.00008 0.00008 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 -0.00026 -0.00020 -0.00024 -0.00018 -0.00022 -0.00016 0.00013 0.00013 0.00014 0.00015 0.00015 0.00016 0.00015 0.00014 0.00016 0.00009 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 0.00006 0.00007 0.00007 0.00006 0.00001 -0.00000 -0.00007 -0.00006 -0.00001 -0.00000 -0.00005 -0.00005 -0.00005 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00005 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00006 0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00004 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00004 -0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00009 0.00001 0.00023 -0.00004 -0.00032 -0.00032 -0.00030 0.00001 0.00001 0.00003 0.00008 -0.00002 -0.00022 -0.00031 -0.00001 0.00004 -0.00008 0.00002 0.00006 0.00000 0.00010 0.00008 0.00009 0.00014 0.00012 0.00013 0.00010 0.00008 0.00008 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 -0.00026 -0.00020 -0.00024 -0.00018 -0.00022 -0.00016 0.00013 0.00013 0.00014 0.00015 0.00015 0.00016 0.00015 0.00014 0.00016 0.00009 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 0.00006 0.00007 0.00007 0.00006 0.00001 -0.00000 -0.00007 -0.00006 -0.00001 -0.00000 -0.00005 -0.00005 -0.00005 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00005 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 3.33663 2.57154 2.74348 2.54622 2.49608 2.50217 2.57455 2.17814 2.94858 2.95540 2.90020 2.77760 2.89289 2.06345 2.06885 2.05886 2.05831 2.90178 2.07004 2.07025 2.63668 2.64464 2.89498 2.07308 2.07029 2.63501 2.04732 2.62828 2.04666 2.07056 2.06765 2.06799 2.62291 2.04582 2.62980 2.04617 2.03856 2.03981 2.12047 1.91163 2.24828 1.79299 1.79743 1.87276 1.97022 1.87527 1.91180 1.89727 1.93414 1.99940 1.86871 1.88153 1.93002 1.91631 1.86209 1.98559 1.88787 1.88201 1.92265 1.88343 1.90049 1.97382 1.90616 1.91296 1.90058 1.90654 1.86030 2.13326 2.07812 2.07036 1.99309 1.90743 1.88817 1.91346 1.90165 1.85484 2.11345 2.10410 2.06562 2.11318 2.10407 2.06593 1.93616 1.95615 1.93606 1.88030 1.87956 1.87234 2.07632 2.09988 2.10697 2.07628 2.10190 2.10500 1.92215 2.14242 2.21861 2.08441 2.08202 2.11676 2.00052 2.12688 2.15576 3.16842 3.17039 3.07602 0.00809 -1.48163 0.66059 2.71331 1.57083 -2.57014 -0.51742 -0.01029 3.12879 -3.07126 0.06782 -0.00348 3.13045 0.00756 -3.13138 -0.00244 -3.13622 3.12324 0.97650 -1.02129 1.01529 -1.13145 -3.12924 -1.12240 3.01405 1.01626 -3.11413 1.04604 -1.02669 -0.96964 -3.09265 1.11780 1.14602 -0.97699 -3.04972 -2.33706 0.86312 1.86057 -1.22243 -0.23267 2.96751 3.10659 0.98729 -1.04475 -1.06326 3.10062 1.06858 0.98689 -1.13241 3.11873 1.13974 -1.01044 -3.02292 -3.02100 1.11201 -0.90048 -0.99569 3.13732 1.12483 -3.08985 0.04659 -0.00659 3.12985 3.09153 -0.05044 0.00639 -3.13557 0.96849 -1.13411 3.05669 3.11540 1.01281 -1.07958 -1.14458 3.03601 0.94362 0.00378 3.14018 -3.13277 0.00363 -0.00338 3.13803 3.13858 -0.00319 3.13997 -0.00064 0.00359 -3.13702 -3.14016 0.00044 0.00161 -3.14097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000777 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.498878e-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 1.3608 1.4518 1.3474 1.3209 1.3241 1.3624 1.1526 1.5603 1.5639 1.5347 1.4699 1.5308 1.0919 1.0948 1.0895 1.0892 1.5356 1.0954 1.0955 1.3953 1.3995 1.532 1.097 1.0955 1.3944 1.0834 1.3908 1.083 1.0957 1.0942 1.0943 1.388 1.0826 1.3916 1.0828 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 37 121.4949 109.5284 128.815 102.7307 102.9853 107.3014 112.8839 107.4447 109.5407 108.7059 110.8169 114.5574 107.0687 107.8039 110.5815 109.7968 106.6902 113.7662 108.1677 107.8298 110.1593 107.9141 108.8896 113.0912 109.2159 109.6041 108.8949 109.2369 106.5877 122.2279 119.0666 118.6229 114.1957 109.2874 108.1842 109.6329 108.9568 106.275 121.0915 120.5563 118.3516 121.0763 120.5538 118.3699 110.9336 112.0785 110.9281 107.733 107.691 107.2779 118.9654 120.3144 120.7195 118.9628 120.4307 120.6066 110.1313 122.751 127.1175 119.4288 119.2911 121.2801 114.6212 121.8611 123.5161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 -1 181.5426 -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 1 176.2296 0.4659 -84.8728 37.8671 155.4784 90.0009 -147.2592 -29.6479 -0.5945 179.2671 -175.9577 3.9039 -0.1989 179.3589 0.4379 -179.4161 -0.1431 -179.6926 178.9429 55.945 -58.5205 58.1637 -64.8342 -179.2997 -64.3143 172.6879 58.2223 -178.4276 59.9321 -58.8266 -55.5572 -177.1975 64.0438 65.6615 -55.9788 -174.7374 -133.8886 49.4646 106.617 -70.0298 -13.3181 170.0351 177.9869 56.5597 -59.8681 -60.9291 177.6437 61.2159 56.5364 -64.8908 178.6813 65.2973 -57.8983 -173.2055 -173.0947 63.7097 -51.5975 -57.0529 179.7516 64.4444 -177.0396 2.666 -0.3784 179.3272 177.1354 -2.8864 0.3667 -179.6551 55.4928 -64.9765 175.1381 178.5011 58.0318 -61.8536 -65.5773 173.9534 54.0681 0.2168 179.9197 -179.4951 0.2078 -0.1931 179.7961 179.8282 -0.1826 179.9077 -0.0359 0.206 -179.7376 -179.9192 0.0245 0.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1633.1616345763 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 -0.0423828698 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.527055 0.000000 7.380614 1.360793 0.000000 6.319512 2.190148 2.258374 0.000000 7.510571 3.783836 3.540962 5.283668 0.000000 6.085895 2.526570 3.301331 4.433888 2.621979 0.000000 6.858914 3.843161 4.649694 5.875688 3.410119 1.560332 0.000000 6.719555 1.451791 2.454310 3.604398 3.462814 1.563915 2.516327 0.000000 6.842480 5.112403 5.822943 6.994755 3.726219 2.600690 1.530848 3.925561 0.000000 4.552796 2.961661 3.886837 4.258903 3.489452 1.534720 2.579227 2.531165 3.108663 0.000000 7.996914 6.391898 7.128112 8.370955 5.001443 3.969043 2.558379 5.070842 1.535556 4.545555 0.000000 6.782917 3.007555 3.164610 4.732036 1.152623 1.469852 2.443397 2.465916 3.027756 2.473699 4.408066 0.000000 4.024288 3.475069 4.064465 4.190287 3.499887 2.566325 3.760125 3.522902 3.990656 1.395263 5.493858 2.823329 0.000000 4.022260 3.667245 4.838740 4.787188 4.836470 2.529994 3.039298 3.151532 3.532463 1.399489 4.705833 3.766363 2.403359 0.000000 7.992266 6.823109 7.766534 8.752731 6.194763 4.601632 3.151146 5.461532 2.575483 4.980483 1.531956 5.414281 6.095875 4.703436 0.000000 2.729872 4.477501 5.115164 4.672743 4.832369 3.848995 4.912411 4.679731 4.991473 2.429089 6.408256 4.214936 1.394392 2.785974 6.839734 0.000000 2.731008 4.627093 5.752169 5.217586 5.878344 3.821922 4.377935 4.401864 4.628004 2.429479 5.739137 4.899463 2.786003 1.390820 5.621508 2.422602 0.000000 5.833883 1.347402 2.212025 1.324083 4.846823 3.422857 4.757563 2.524965 5.938650 3.268676 7.250997 4.058962 3.569734 3.648940 7.521345 4.184651 4.251347 0.000000 1.765634 4.955740 5.854997 5.153354 5.859052 4.320492 5.144101 5.020534 5.243259 2.787162 6.499782 5.061083 2.396953 2.396989 6.619046 1.387986 1.391639 4.478377 0.000000 7.216643 2.094909 1.320868 1.362395 4.538646 4.301215 5.750825 3.490706 6.868632 4.500893 8.240553 4.219857 4.402987 5.336345 8.818639 5.168686 5.988130 2.102380 5.900140 0.000000 6.738162 4.023054 5.051474 5.992586 4.416191 2.151077 1.091932 2.660251 2.170498 2.823514 2.823476 3.368793 4.172318 2.769476 2.839598 5.149411 4.083797 4.753569 5.096144 6.070321 0.000000 7.907643 4.068308 4.681539 6.223946 3.405575 2.162826 1.094788 2.694621 2.162706 3.498937 2.778683 2.639867 4.605918 4.054706 3.486444 5.851369 5.421586 5.171989 6.173329 5.908321 1.754288 0.000000 7.794210 2.069077 2.604522 4.216700 3.476200 2.192550 2.741360 1.089504 4.192928 3.479752 5.157278 2.683812 4.430277 4.149544 5.633804 5.669837 5.448518 3.309217 6.079918 3.820049 2.991948 2.462016 0.000000 6.574630 2.064567 3.292690 3.937449 4.461559 2.163360 2.697912 1.089210 4.137772 2.769999 5.119709 3.391832 3.953603 2.869854 5.195561 4.915685 4.085014 2.683536 4.951727 4.136404 2.380141 2.997708 1.772505 0.000000 7.174565 5.279228 5.754447 7.104243 3.057624 2.813723 2.155753 4.237286 1.095416 3.407109 2.155758 2.669797 3.978662 4.161887 3.499052 5.062308 5.206410 6.192668 5.576134 6.809938 3.066694 2.518760 4.414472 4.694538 0.000000 5.908769 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3.858195 4.331279 6.549445 6.184689 4.313879 3.777241 2.523226 2.463336 7.659889 5.137923 1.768289 1.762382 0.000000 2.873420 5.174040 5.602305 5.055718 5.245568 4.718594 5.840338 5.542395 5.826738 3.408393 7.254665 4.830830 2.154125 3.868569 7.783210 1.082602 3.404298 4.826702 2.152610 5.493242 6.166808 6.733561 6.489421 5.875545 5.749603 5.138258 7.982079 7.476235 2.455388 4.951423 7.283897 7.919835 8.812300 0.000000 2.871847 5.406659 6.612182 5.930600 6.885980 4.681650 5.031387 5.126282 5.267469 3.410396 6.180827 5.867634 3.868788 2.152285 5.799640 3.403144 1.082785 4.933461 2.154872 6.815627 4.537440 6.063704 6.147565 4.614487 5.973430 4.446197 7.052502 6.674623 4.951957 2.453947 5.047353 5.653698 6.738859 4.298312 0.000000 5.249613 2.133515 3.238419 2.154255 5.492397 3.635327 4.793381 2.850640 5.930707 3.195667 7.172447 4.569161 3.653108 3.143959 7.240496 4.036264 3.576886 1.078758 3.988795 3.160696 4.573042 5.348746 3.765862 2.611545 6.347546 5.752762 7.555568 7.998520 4.214251 3.404791 7.073736 6.694841 8.293674 4.789590 4.095460 0.000000 7.949017 3.135981 2.101207 2.155300 5.010662 5.216132 6.666893 4.478086 7.727638 5.437577 9.110481 4.912224 5.175057 6.345277 9.776449 5.885934 6.943423 3.144217 6.724509 1.079422 7.063607 6.757859 4.682434 5.180516 7.561548 7.888037 9.167537 9.822263 4.755896 6.840340 9.892688 9.355356 10.807647 6.049737 7.793148 4.174149 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3002759 0.2700127 0.1670812 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= 1.09D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.81D-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= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31757964963 -1261.31757964971 -0.000000000074 -1261.31757964964 0.000000000063 -1261.31757965 3 1.256658795655e+03 -6.219094436470e+03 2.068001392278e+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. 11433 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 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= 1.93D+02 5.00D+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= 4.46D+01 1.43D+00. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 3.91D-01 5.27D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 1.95D-03 3.24D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 5.38D-06 1.81D-04. 99 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 8.70D-09 7.21D-06. 34 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.22D-11 3.45D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.65D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 691 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.124 -30.536 281.594 12.149 34.598 254.621 315.885 -40.492 307.772 16.856 47.117 304.611 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT77790.900S Tue Jul 27 16:10:23 2021 -1.81897221e+00 -1.30454172e+00 -2.25052462e+00 2.91124382e+02 -3.05360568e+01 2.81594157e+02 1.21486965e+01 3.45978587e+01 2.54620520e+02 -13.6646 0.0020 0.0021 0.0024 10.7705 12.5904 25.4178 30.5044 42.1859 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 23.7208 30.4954 41.7373 49.4846 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0.000003968 -0.000003528 -0.000001923 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/CONF31/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction myclobutanil CONF31 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 1633.1616345763 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 -0.0423828698 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.527055 0.000000 7.380614 1.360793 0.000000 6.319512 2.190148 2.258374 0.000000 7.510571 3.783836 3.540962 5.283668 0.000000 6.085895 2.526570 3.301331 4.433888 2.621979 0.000000 6.858914 3.843161 4.649694 5.875688 3.410119 1.560332 0.000000 6.719555 1.451791 2.454310 3.604398 3.462814 1.563915 2.516327 0.000000 6.842480 5.112403 5.822943 6.994755 3.726219 2.600690 1.530848 3.925561 0.000000 4.552796 2.961661 3.886837 4.258903 3.489452 1.534720 2.579227 2.531165 3.108663 0.000000 7.996914 6.391898 7.128112 8.370955 5.001443 3.969043 2.558379 5.070842 1.535556 4.545555 0.000000 6.782917 3.007555 3.164610 4.732036 1.152623 1.469852 2.443397 2.465916 3.027756 2.473699 4.408066 0.000000 4.024288 3.475069 4.064465 4.190287 3.499887 2.566325 3.760125 3.522902 3.990656 1.395263 5.493858 2.823329 0.000000 4.022260 3.667245 4.838740 4.787188 4.836470 2.529994 3.039298 3.151532 3.532463 1.399489 4.705833 3.766363 2.403359 0.000000 7.992266 6.823109 7.766534 8.752731 6.194763 4.601632 3.151146 5.461532 2.575483 4.980483 1.531956 5.414281 6.095875 4.703436 0.000000 2.729872 4.477501 5.115164 4.672743 4.832369 3.848995 4.912411 4.679731 4.991473 2.429089 6.408256 4.214936 1.394392 2.785974 6.839734 0.000000 2.731008 4.627093 5.752169 5.217586 5.878344 3.821922 4.377935 4.401864 4.628004 2.429479 5.739137 4.899463 2.786003 1.390820 5.621508 2.422602 0.000000 5.833883 1.347402 2.212025 1.324083 4.846823 3.422857 4.757563 2.524965 5.938650 3.268676 7.250997 4.058962 3.569734 3.648940 7.521345 4.184651 4.251347 0.000000 1.765634 4.955740 5.854997 5.153354 5.859052 4.320492 5.144101 5.020534 5.243259 2.787162 6.499782 5.061083 2.396953 2.396989 6.619046 1.387986 1.391639 4.478377 0.000000 7.216643 2.094909 1.320868 1.362395 4.538646 4.301215 5.750825 3.490706 6.868632 4.500893 8.240553 4.219857 4.402987 5.336345 8.818639 5.168686 5.988130 2.102380 5.900140 0.000000 6.738162 4.023054 5.051474 5.992586 4.416191 2.151077 1.091932 2.660251 2.170498 2.823514 2.823476 3.368793 4.172318 2.769476 2.839598 5.149411 4.083797 4.753569 5.096144 6.070321 0.000000 7.907643 4.068308 4.681539 6.223946 3.405575 2.162826 1.094788 2.694621 2.162706 3.498937 2.778683 2.639867 4.605918 4.054706 3.486444 5.851369 5.421586 5.171989 6.173329 5.908321 1.754288 0.000000 7.794210 2.069077 2.604522 4.216700 3.476200 2.192550 2.741360 1.089504 4.192928 3.479752 5.157278 2.683812 4.430277 4.149544 5.633804 5.669837 5.448518 3.309217 6.079918 3.820049 2.991948 2.462016 0.000000 6.574630 2.064567 3.292690 3.937449 4.461559 2.163360 2.697912 1.089210 4.137772 2.769999 5.119709 3.391832 3.953603 2.869854 5.195561 4.915685 4.085014 2.683536 4.951727 4.136404 2.380141 2.997708 1.772505 0.000000 7.174565 5.279228 5.754447 7.104243 3.057624 2.813723 2.155753 4.237286 1.095416 3.407109 2.155758 2.669797 3.978662 4.161887 3.499052 5.062308 5.206410 6.192668 5.576134 6.809938 3.066694 2.518760 4.414472 4.694538 0.000000 5.908769 5.287188 6.104465 6.953950 4.195403 2.845242 2.160802 4.247063 1.095528 2.766098 2.160239 3.436019 3.533409 2.965699 2.796943 4.294752 3.835604 5.894610 4.407129 7.001593 2.510550 3.066110 4.753007 4.349928 1.756505 0.000000 8.911195 6.525839 7.141045 8.614010 4.980891 4.237100 2.783334 5.160285 2.161997 5.119658 1.097025 4.506947 6.095510 5.419712 2.163259 7.146539 6.572275 7.527013 7.339111 8.343377 3.148972 2.553707 5.012610 5.287827 2.504006 3.063748 0.000000 8.243810 7.236652 7.910248 9.140739 5.430990 4.739394 3.480929 5.985947 2.146659 5.153902 1.095548 4.991021 5.910129 5.349833 2.153496 6.724729 6.232051 8.069107 6.854917 8.992349 3.832322 3.740144 6.108395 6.098674 2.408301 2.496957 1.754229 0.000000 4.863593 3.564593 3.785376 4.238156 2.807720 2.788997 4.069410 3.744344 4.262387 2.158119 5.792708 2.458599 1.083396 3.393725 6.616511 2.133743 3.869193 3.856873 3.370627 4.144091 4.698356 4.738402 4.480704 4.420989 3.976881 3.994549 6.268366 6.152526 0.000000 4.861463 3.896212 5.166179 5.252882 5.273697 2.727058 2.786124 3.096169 3.458204 2.161614 4.372149 4.141869 3.392736 1.083047 4.099990 3.868841 2.130461 3.990852 3.371096 5.786107 2.149760 3.725693 3.970591 2.512498 4.294714 3.052124 5.030724 5.147660 4.302583 0.000000 7.203019 6.939446 7.968177 8.703836 6.494391 4.737221 3.494833 5.681086 2.811012 4.767262 2.178732 5.654353 5.805879 4.279198 1.095690 6.347848 4.975967 7.468224 5.971942 8.909815 3.089527 4.103072 6.047282 5.343521 3.776807 2.586995 3.079339 2.537587 6.450079 3.740910 0.000000 8.073468 6.310918 7.314059 8.271113 6.208192 4.348981 2.904597 4.915838 2.899416 4.854897 2.191836 5.329227 6.114274 4.495438 1.094154 6.913595 5.519021 7.002287 6.643189 8.369389 2.309006 3.135215 5.033451 4.511869 3.901475 3.226575 2.516106 3.078466 6.673860 3.708634 1.768618 0.000000 8.944500 7.856160 8.774565 9.818126 7.094636 5.649702 4.155863 6.466747 3.517583 6.071510 2.177639 6.386908 7.165019 5.774166 1.094333 7.887685 6.636967 8.580837 7.639570 9.858794 3.858195 4.331279 6.549445 6.184689 4.313879 3.777241 2.523226 2.463336 7.659889 5.137923 1.768289 1.762382 0.000000 2.873420 5.174040 5.602305 5.055718 5.245568 4.718594 5.840338 5.542395 5.826738 3.408393 7.254665 4.830830 2.154125 3.868569 7.783210 1.082602 3.404298 4.826702 2.152610 5.493242 6.166808 6.733561 6.489421 5.875545 5.749603 5.138258 7.982079 7.476235 2.455388 4.951423 7.283897 7.919835 8.812300 0.000000 2.871847 5.406659 6.612182 5.930600 6.885980 4.681650 5.031387 5.126282 5.267469 3.410396 6.180827 5.867634 3.868788 2.152285 5.799640 3.403144 1.082785 4.933461 2.154872 6.815627 4.537440 6.063704 6.147565 4.614487 5.973430 4.446197 7.052502 6.674623 4.951957 2.453947 5.047353 5.653698 6.738859 4.298312 0.000000 5.249613 2.133515 3.238419 2.154255 5.492397 3.635327 4.793381 2.850640 5.930707 3.195667 7.172447 4.569161 3.653108 3.143959 7.240496 4.036264 3.576886 1.078758 3.988795 3.160696 4.573042 5.348746 3.765862 2.611545 6.347546 5.752762 7.555568 7.998520 4.214251 3.404791 7.073736 6.694841 8.293674 4.789590 4.095460 0.000000 7.949017 3.135981 2.101207 2.155300 5.010662 5.216132 6.666893 4.478086 7.727638 5.437577 9.110481 4.912224 5.175057 6.345277 9.776449 5.885934 6.943423 3.144217 6.724509 1.079422 7.063607 6.757859 4.682434 5.180516 7.561548 7.888037 9.167537 9.822263 4.755896 6.840340 9.892688 9.355356 10.807647 6.049737 7.793148 4.174149 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3002759 0.2700127 0.1670812 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= 1.09D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.81D-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= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31757964981 -1261.31757965 1 1.256658795654e+03 -6.219094436040e+03 2.068001391849e+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. PT742.400S Tue Jul 27 16:11:14 2021 GINC-CIBELES2-326 PAULAPLA 27-Jul-2021 0 Wavefunction myclobutanil CONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3175796 RMSD=3.196e-09 Dipole=1.6834954,1.4452494,-2.2699004 Quadrupole=-0.3640985,-7.3261393,7.6902379,1.4420301,-8.718586,4.5363924 PG=C01 [X(C15H17Cl1N4)] 0 -2.9986544611 3.5695936574 0.4480447521 0 -0.6506732126 -2.3742624542 -0.8786082094 0 -0.831199108 -3.4653674973 -0.085729451 0 -2.8218560834 -2.6324340032 -0.7518825287 0 1.5308368346 -2.1578669956 2.2054800143 0 1.1688830731 -0.8394296865 -0.0318142266 0 2.5734916472 -0.322448744 -0.4727700329 0 0.6718344905 -1.8322052681 -1.1332534569 0 3.2081786587 0.689760654 0.4843609817 0 0.1444644859 0.2901747525 0.1411790536 0 4.6090802875 1.1386008588 0.0439637433 0 1.3466940524 -1.5803650427 1.2251114226 0 -0.6946505383 0.3698445623 1.2530682017 0 -0.0041393362 1.235540845 -0.8799813936 0 4.6319255976 1.926437715 -1.269688087 0 -1.6588318486 1.3717605046 1.3572241925 0 -0.9604806739 2.2416579993 -0.7932603557 0 -1.849405294 -1.8896910251 -1.2577172319 0 -1.7802032885 2.297234728 0.3299606613 0 -2.1464140033 -3.5797094928 -0.0429635106 0 2.4574643861 0.1110531941 -1.4682242928 0 3.2305593953 -1.1911942426 -0.582786129 0 1.3675637414 -2.6650853555 -1.229637849 0 0.6347150971 -1.2925310502 -2.0786382386 0 3.2754024333 0.2474091889 1.4842318214 0 2.5593121446 1.5679101806 0.5738466853 0 5.2607712252 0.2602842633 -0.0416100072 0 5.0346508434 1.7603545021 0.8392865005 0 -0.6141045668 -0.3522106136 2.0567442744 0 0.6267240146 1.1996144344 -1.7595895236 0 3.9664297682 2.7952579701 -1.2167348828 0 4.3158800494 1.315953978 -2.1209208021 0 5.6397724006 2.2923772092 -1.4885462804 0 -2.3041894174 1.4209839649 2.2250475257 0 -1.0642255679 2.9696740059 -1.5880266271 0 -1.954852411 -1.0168846385 -1.8828639968 0 -2.6319606328 -4.370733554 0.5081064732 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/CONF31/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum myclobutanil CONF31 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 1633.1616345763 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 -0.0423828698 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.527055 0.000000 7.380614 1.360793 0.000000 6.319512 2.190148 2.258374 0.000000 7.510571 3.783836 3.540962 5.283668 0.000000 6.085895 2.526570 3.301331 4.433888 2.621979 0.000000 6.858914 3.843161 4.649694 5.875688 3.410119 1.560332 0.000000 6.719555 1.451791 2.454310 3.604398 3.462814 1.563915 2.516327 0.000000 6.842480 5.112403 5.822943 6.994755 3.726219 2.600690 1.530848 3.925561 0.000000 4.552796 2.961661 3.886837 4.258903 3.489452 1.534720 2.579227 2.531165 3.108663 0.000000 7.996914 6.391898 7.128112 8.370955 5.001443 3.969043 2.558379 5.070842 1.535556 4.545555 0.000000 6.782917 3.007555 3.164610 4.732036 1.152623 1.469852 2.443397 2.465916 3.027756 2.473699 4.408066 0.000000 4.024288 3.475069 4.064465 4.190287 3.499887 2.566325 3.760125 3.522902 3.990656 1.395263 5.493858 2.823329 0.000000 4.022260 3.667245 4.838740 4.787188 4.836470 2.529994 3.039298 3.151532 3.532463 1.399489 4.705833 3.766363 2.403359 0.000000 7.992266 6.823109 7.766534 8.752731 6.194763 4.601632 3.151146 5.461532 2.575483 4.980483 1.531956 5.414281 6.095875 4.703436 0.000000 2.729872 4.477501 5.115164 4.672743 4.832369 3.848995 4.912411 4.679731 4.991473 2.429089 6.408256 4.214936 1.394392 2.785974 6.839734 0.000000 2.731008 4.627093 5.752169 5.217586 5.878344 3.821922 4.377935 4.401864 4.628004 2.429479 5.739137 4.899463 2.786003 1.390820 5.621508 2.422602 0.000000 5.833883 1.347402 2.212025 1.324083 4.846823 3.422857 4.757563 2.524965 5.938650 3.268676 7.250997 4.058962 3.569734 3.648940 7.521345 4.184651 4.251347 0.000000 1.765634 4.955740 5.854997 5.153354 5.859052 4.320492 5.144101 5.020534 5.243259 2.787162 6.499782 5.061083 2.396953 2.396989 6.619046 1.387986 1.391639 4.478377 0.000000 7.216643 2.094909 1.320868 1.362395 4.538646 4.301215 5.750825 3.490706 6.868632 4.500893 8.240553 4.219857 4.402987 5.336345 8.818639 5.168686 5.988130 2.102380 5.900140 0.000000 6.738162 4.023054 5.051474 5.992586 4.416191 2.151077 1.091932 2.660251 2.170498 2.823514 2.823476 3.368793 4.172318 2.769476 2.839598 5.149411 4.083797 4.753569 5.096144 6.070321 0.000000 7.907643 4.068308 4.681539 6.223946 3.405575 2.162826 1.094788 2.694621 2.162706 3.498937 2.778683 2.639867 4.605918 4.054706 3.486444 5.851369 5.421586 5.171989 6.173329 5.908321 1.754288 0.000000 7.794210 2.069077 2.604522 4.216700 3.476200 2.192550 2.741360 1.089504 4.192928 3.479752 5.157278 2.683812 4.430277 4.149544 5.633804 5.669837 5.448518 3.309217 6.079918 3.820049 2.991948 2.462016 0.000000 6.574630 2.064567 3.292690 3.937449 4.461559 2.163360 2.697912 1.089210 4.137772 2.769999 5.119709 3.391832 3.953603 2.869854 5.195561 4.915685 4.085014 2.683536 4.951727 4.136404 2.380141 2.997708 1.772505 0.000000 7.174565 5.279228 5.754447 7.104243 3.057624 2.813723 2.155753 4.237286 1.095416 3.407109 2.155758 2.669797 3.978662 4.161887 3.499052 5.062308 5.206410 6.192668 5.576134 6.809938 3.066694 2.518760 4.414472 4.694538 0.000000 5.908769 5.287188 6.104465 6.953950 4.195403 2.845242 2.160802 4.247063 1.095528 2.766098 2.160239 3.436019 3.533409 2.965699 2.796943 4.294752 3.835604 5.894610 4.407129 7.001593 2.510550 3.066110 4.753007 4.349928 1.756505 0.000000 8.911195 6.525839 7.141045 8.614010 4.980891 4.237100 2.783334 5.160285 2.161997 5.119658 1.097025 4.506947 6.095510 5.419712 2.163259 7.146539 6.572275 7.527013 7.339111 8.343377 3.148972 2.553707 5.012610 5.287827 2.504006 3.063748 0.000000 8.243810 7.236652 7.910248 9.140739 5.430990 4.739394 3.480929 5.985947 2.146659 5.153902 1.095548 4.991021 5.910129 5.349833 2.153496 6.724729 6.232051 8.069107 6.854917 8.992349 3.832322 3.740144 6.108395 6.098674 2.408301 2.496957 1.754229 0.000000 4.863593 3.564593 3.785376 4.238156 2.807720 2.788997 4.069410 3.744344 4.262387 2.158119 5.792708 2.458599 1.083396 3.393725 6.616511 2.133743 3.869193 3.856873 3.370627 4.144091 4.698356 4.738402 4.480704 4.420989 3.976881 3.994549 6.268366 6.152526 0.000000 4.861463 3.896212 5.166179 5.252882 5.273697 2.727058 2.786124 3.096169 3.458204 2.161614 4.372149 4.141869 3.392736 1.083047 4.099990 3.868841 2.130461 3.990852 3.371096 5.786107 2.149760 3.725693 3.970591 2.512498 4.294714 3.052124 5.030724 5.147660 4.302583 0.000000 7.203019 6.939446 7.968177 8.703836 6.494391 4.737221 3.494833 5.681086 2.811012 4.767262 2.178732 5.654353 5.805879 4.279198 1.095690 6.347848 4.975967 7.468224 5.971942 8.909815 3.089527 4.103072 6.047282 5.343521 3.776807 2.586995 3.079339 2.537587 6.450079 3.740910 0.000000 8.073468 6.310918 7.314059 8.271113 6.208192 4.348981 2.904597 4.915838 2.899416 4.854897 2.191836 5.329227 6.114274 4.495438 1.094154 6.913595 5.519021 7.002287 6.643189 8.369389 2.309006 3.135215 5.033451 4.511869 3.901475 3.226575 2.516106 3.078466 6.673860 3.708634 1.768618 0.000000 8.944500 7.856160 8.774565 9.818126 7.094636 5.649702 4.155863 6.466747 3.517583 6.071510 2.177639 6.386908 7.165019 5.774166 1.094333 7.887685 6.636967 8.580837 7.639570 9.858794 3.858195 4.331279 6.549445 6.184689 4.313879 3.777241 2.523226 2.463336 7.659889 5.137923 1.768289 1.762382 0.000000 2.873420 5.174040 5.602305 5.055718 5.245568 4.718594 5.840338 5.542395 5.826738 3.408393 7.254665 4.830830 2.154125 3.868569 7.783210 1.082602 3.404298 4.826702 2.152610 5.493242 6.166808 6.733561 6.489421 5.875545 5.749603 5.138258 7.982079 7.476235 2.455388 4.951423 7.283897 7.919835 8.812300 0.000000 2.871847 5.406659 6.612182 5.930600 6.885980 4.681650 5.031387 5.126282 5.267469 3.410396 6.180827 5.867634 3.868788 2.152285 5.799640 3.403144 1.082785 4.933461 2.154872 6.815627 4.537440 6.063704 6.147565 4.614487 5.973430 4.446197 7.052502 6.674623 4.951957 2.453947 5.047353 5.653698 6.738859 4.298312 0.000000 5.249613 2.133515 3.238419 2.154255 5.492397 3.635327 4.793381 2.850640 5.930707 3.195667 7.172447 4.569161 3.653108 3.143959 7.240496 4.036264 3.576886 1.078758 3.988795 3.160696 4.573042 5.348746 3.765862 2.611545 6.347546 5.752762 7.555568 7.998520 4.214251 3.404791 7.073736 6.694841 8.293674 4.789590 4.095460 0.000000 7.949017 3.135981 2.101207 2.155300 5.010662 5.216132 6.666893 4.478086 7.727638 5.437577 9.110481 4.912224 5.175057 6.345277 9.776449 5.885934 6.943423 3.144217 6.724509 1.079422 7.063607 6.757859 4.682434 5.180516 7.561548 7.888037 9.167537 9.822263 4.755896 6.840340 9.892688 9.355356 10.807647 6.049737 7.793148 4.174149 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3002759 0.2700127 0.1670812 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= 1.09D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.81D-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= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31757964981 -1261.31757965 1 1.256658795654e+03 -6.219094436040e+03 2.068001391849e+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 5.1078 242.73 0.0057 0.000 74 77 -0.11154 75 77 -0.29804 75 78 -0.21223 76 77 -0.39665 76 78 0.43187 -1261.12987122 2 Singlet-A 5.5548 223.20 0.1943 0.000 75 77 -0.20701 75 78 0.13002 76 77 0.51412 76 78 0.39558 3 Singlet-A 5.8902 210.49 0.0059 0.000 74 77 0.64074 75 77 -0.27779 4 Singlet-A 5.9278 209.16 0.0145 0.000 75 78 -0.14474 76 79 0.66918 5 Singlet-A 6.0256 205.76 0.0080 0.000 74 78 0.62533 75 78 -0.31303 6 Singlet-A 6.0541 204.79 0.0008 0.000 76 80 0.49995 76 81 0.43288 76 82 -0.11383 76 83 0.11582 7 Singlet-A 6.2233 199.23 0.0436 0.000 73 77 0.31847 73 79 0.49732 74 77 0.11985 75 77 0.20973 75 79 0.14927 76 78 0.15923 8 Singlet-A 6.2627 197.97 0.2376 0.000 73 77 -0.15583 73 79 -0.30018 74 77 0.18312 75 77 0.38922 75 78 0.16735 76 77 -0.12071 76 78 0.30035 76 82 0.10330 9 Singlet-A 6.3445 195.42 0.0372 0.000 76 80 -0.41248 76 81 0.50104 76 83 -0.17723 10 Singlet-A 6.3833 194.23 0.3555 0.000 72 77 0.13650 74 78 0.21960 74 79 -0.16887 75 77 -0.14303 75 78 0.39304 75 79 -0.30930 76 77 -0.17533 76 79 0.12220 76 80 0.11692 76 81 -0.10724 76 82 0.19909 PT35909.600S Tue Jul 27 16:48:44 2021 GINC-CIBELES2-326 PAULAPLA 27-Jul-2021 0 Electronic spectrum myclobutanil CONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3175796 RMSD=3.054e-09 PG=C01 [X(C15H17Cl1N4)] 0 -2.9986544611 3.5695936574 0.4480447521 0 -0.6506732126 -2.3742624542 -0.8786082094 0 -0.831199108 -3.4653674973 -0.085729451 0 -2.8218560834 -2.6324340032 -0.7518825287 0 1.5308368346 -2.1578669956 2.2054800143 0 1.1688830731 -0.8394296865 -0.0318142266 0 2.5734916472 -0.322448744 -0.4727700329 0 0.6718344905 -1.8322052681 -1.1332534569 0 3.2081786587 0.689760654 0.4843609817 0 0.1444644859 0.2901747525 0.1411790536 0 4.6090802875 1.1386008588 0.0439637433 0 1.3466940524 -1.5803650427 1.2251114226 0 -0.6946505383 0.3698445623 1.2530682017 0 -0.0041393362 1.235540845 -0.8799813936 0 4.6319255976 1.926437715 -1.269688087 0 -1.6588318486 1.3717605046 1.3572241925 0 -0.9604806739 2.2416579993 -0.7932603557 0 -1.849405294 -1.8896910251 -1.2577172319 0 -1.7802032885 2.297234728 0.3299606613 0 -2.1464140033 -3.5797094928 -0.0429635106 0 2.4574643861 0.1110531941 -1.4682242928 0 3.2305593953 -1.1911942426 -0.582786129 0 1.3675637414 -2.6650853555 -1.229637849 0 0.6347150971 -1.2925310502 -2.0786382386 0 3.2754024333 0.2474091889 1.4842318214 0 2.5593121446 1.5679101806 0.5738466853 0 5.2607712252 0.2602842633 -0.0416100072 0 5.0346508434 1.7603545021 0.8392865005 0 -0.6141045668 -0.3522106136 2.0567442744 0 0.6267240146 1.1996144344 -1.7595895236 0 3.9664297682 2.7952579701 -1.2167348828 0 4.3158800494 1.315953978 -2.1209208021 0 5.6397724006 2.2923772092 -1.4885462804 0 -2.3041894174 1.4209839649 2.2250475257 0 -1.0642255679 2.9696740059 -1.5880266271 0 -1.954852411 -1.0168846385 -1.8828639968 0 -2.6319606328 -4.370733554 0.5081064732 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/CONF31/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point myclobutanil CONF31 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 1633.1616345763 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 -0.0423828698 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.527055 0.000000 7.380614 1.360793 0.000000 6.319512 2.190148 2.258374 0.000000 7.510571 3.783836 3.540962 5.283668 0.000000 6.085895 2.526570 3.301331 4.433888 2.621979 0.000000 6.858914 3.843161 4.649694 5.875688 3.410119 1.560332 0.000000 6.719555 1.451791 2.454310 3.604398 3.462814 1.563915 2.516327 0.000000 6.842480 5.112403 5.822943 6.994755 3.726219 2.600690 1.530848 3.925561 0.000000 4.552796 2.961661 3.886837 4.258903 3.489452 1.534720 2.579227 2.531165 3.108663 0.000000 7.996914 6.391898 7.128112 8.370955 5.001443 3.969043 2.558379 5.070842 1.535556 4.545555 0.000000 6.782917 3.007555 3.164610 4.732036 1.152623 1.469852 2.443397 2.465916 3.027756 2.473699 4.408066 0.000000 4.024288 3.475069 4.064465 4.190287 3.499887 2.566325 3.760125 3.522902 3.990656 1.395263 5.493858 2.823329 0.000000 4.022260 3.667245 4.838740 4.787188 4.836470 2.529994 3.039298 3.151532 3.532463 1.399489 4.705833 3.766363 2.403359 0.000000 7.992266 6.823109 7.766534 8.752731 6.194763 4.601632 3.151146 5.461532 2.575483 4.980483 1.531956 5.414281 6.095875 4.703436 0.000000 2.729872 4.477501 5.115164 4.672743 4.832369 3.848995 4.912411 4.679731 4.991473 2.429089 6.408256 4.214936 1.394392 2.785974 6.839734 0.000000 2.731008 4.627093 5.752169 5.217586 5.878344 3.821922 4.377935 4.401864 4.628004 2.429479 5.739137 4.899463 2.786003 1.390820 5.621508 2.422602 0.000000 5.833883 1.347402 2.212025 1.324083 4.846823 3.422857 4.757563 2.524965 5.938650 3.268676 7.250997 4.058962 3.569734 3.648940 7.521345 4.184651 4.251347 0.000000 1.765634 4.955740 5.854997 5.153354 5.859052 4.320492 5.144101 5.020534 5.243259 2.787162 6.499782 5.061083 2.396953 2.396989 6.619046 1.387986 1.391639 4.478377 0.000000 7.216643 2.094909 1.320868 1.362395 4.538646 4.301215 5.750825 3.490706 6.868632 4.500893 8.240553 4.219857 4.402987 5.336345 8.818639 5.168686 5.988130 2.102380 5.900140 0.000000 6.738162 4.023054 5.051474 5.992586 4.416191 2.151077 1.091932 2.660251 2.170498 2.823514 2.823476 3.368793 4.172318 2.769476 2.839598 5.149411 4.083797 4.753569 5.096144 6.070321 0.000000 7.907643 4.068308 4.681539 6.223946 3.405575 2.162826 1.094788 2.694621 2.162706 3.498937 2.778683 2.639867 4.605918 4.054706 3.486444 5.851369 5.421586 5.171989 6.173329 5.908321 1.754288 0.000000 7.794210 2.069077 2.604522 4.216700 3.476200 2.192550 2.741360 1.089504 4.192928 3.479752 5.157278 2.683812 4.430277 4.149544 5.633804 5.669837 5.448518 3.309217 6.079918 3.820049 2.991948 2.462016 0.000000 6.574630 2.064567 3.292690 3.937449 4.461559 2.163360 2.697912 1.089210 4.137772 2.769999 5.119709 3.391832 3.953603 2.869854 5.195561 4.915685 4.085014 2.683536 4.951727 4.136404 2.380141 2.997708 1.772505 0.000000 7.174565 5.279228 5.754447 7.104243 3.057624 2.813723 2.155753 4.237286 1.095416 3.407109 2.155758 2.669797 3.978662 4.161887 3.499052 5.062308 5.206410 6.192668 5.576134 6.809938 3.066694 2.518760 4.414472 4.694538 0.000000 5.908769 5.287188 6.104465 6.953950 4.195403 2.845242 2.160802 4.247063 1.095528 2.766098 2.160239 3.436019 3.533409 2.965699 2.796943 4.294752 3.835604 5.894610 4.407129 7.001593 2.510550 3.066110 4.753007 4.349928 1.756505 0.000000 8.911195 6.525839 7.141045 8.614010 4.980891 4.237100 2.783334 5.160285 2.161997 5.119658 1.097025 4.506947 6.095510 5.419712 2.163259 7.146539 6.572275 7.527013 7.339111 8.343377 3.148972 2.553707 5.012610 5.287827 2.504006 3.063748 0.000000 8.243810 7.236652 7.910248 9.140739 5.430990 4.739394 3.480929 5.985947 2.146659 5.153902 1.095548 4.991021 5.910129 5.349833 2.153496 6.724729 6.232051 8.069107 6.854917 8.992349 3.832322 3.740144 6.108395 6.098674 2.408301 2.496957 1.754229 0.000000 4.863593 3.564593 3.785376 4.238156 2.807720 2.788997 4.069410 3.744344 4.262387 2.158119 5.792708 2.458599 1.083396 3.393725 6.616511 2.133743 3.869193 3.856873 3.370627 4.144091 4.698356 4.738402 4.480704 4.420989 3.976881 3.994549 6.268366 6.152526 0.000000 4.861463 3.896212 5.166179 5.252882 5.273697 2.727058 2.786124 3.096169 3.458204 2.161614 4.372149 4.141869 3.392736 1.083047 4.099990 3.868841 2.130461 3.990852 3.371096 5.786107 2.149760 3.725693 3.970591 2.512498 4.294714 3.052124 5.030724 5.147660 4.302583 0.000000 7.203019 6.939446 7.968177 8.703836 6.494391 4.737221 3.494833 5.681086 2.811012 4.767262 2.178732 5.654353 5.805879 4.279198 1.095690 6.347848 4.975967 7.468224 5.971942 8.909815 3.089527 4.103072 6.047282 5.343521 3.776807 2.586995 3.079339 2.537587 6.450079 3.740910 0.000000 8.073468 6.310918 7.314059 8.271113 6.208192 4.348981 2.904597 4.915838 2.899416 4.854897 2.191836 5.329227 6.114274 4.495438 1.094154 6.913595 5.519021 7.002287 6.643189 8.369389 2.309006 3.135215 5.033451 4.511869 3.901475 3.226575 2.516106 3.078466 6.673860 3.708634 1.768618 0.000000 8.944500 7.856160 8.774565 9.818126 7.094636 5.649702 4.155863 6.466747 3.517583 6.071510 2.177639 6.386908 7.165019 5.774166 1.094333 7.887685 6.636967 8.580837 7.639570 9.858794 3.858195 4.331279 6.549445 6.184689 4.313879 3.777241 2.523226 2.463336 7.659889 5.137923 1.768289 1.762382 0.000000 2.873420 5.174040 5.602305 5.055718 5.245568 4.718594 5.840338 5.542395 5.826738 3.408393 7.254665 4.830830 2.154125 3.868569 7.783210 1.082602 3.404298 4.826702 2.152610 5.493242 6.166808 6.733561 6.489421 5.875545 5.749603 5.138258 7.982079 7.476235 2.455388 4.951423 7.283897 7.919835 8.812300 0.000000 2.871847 5.406659 6.612182 5.930600 6.885980 4.681650 5.031387 5.126282 5.267469 3.410396 6.180827 5.867634 3.868788 2.152285 5.799640 3.403144 1.082785 4.933461 2.154872 6.815627 4.537440 6.063704 6.147565 4.614487 5.973430 4.446197 7.052502 6.674623 4.951957 2.453947 5.047353 5.653698 6.738859 4.298312 0.000000 5.249613 2.133515 3.238419 2.154255 5.492397 3.635327 4.793381 2.850640 5.930707 3.195667 7.172447 4.569161 3.653108 3.143959 7.240496 4.036264 3.576886 1.078758 3.988795 3.160696 4.573042 5.348746 3.765862 2.611545 6.347546 5.752762 7.555568 7.998520 4.214251 3.404791 7.073736 6.694841 8.293674 4.789590 4.095460 0.000000 7.949017 3.135981 2.101207 2.155300 5.010662 5.216132 6.666893 4.478086 7.727638 5.437577 9.110481 4.912224 5.175057 6.345277 9.776449 5.885934 6.943423 3.144217 6.724509 1.079422 7.063607 6.757859 4.682434 5.180516 7.561548 7.888037 9.167537 9.822263 4.755896 6.840340 9.892688 9.355356 10.807647 6.049737 7.793148 4.174149 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3002759 0.2700127 0.1670812 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= 1.30D-06 NBF= 941 NBsUse= 937 1.00D-06 EigRej= 9.52D-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= 1049 1049 1049 1049 1049 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.32214426119 -1261.37538416660 -0.053239905407 -1261.37535985094 0.000024315659 -1261.37564433935 -0.000284488411 -1261.37567772271 -0.000033383355 -1261.37568147065 -0.000003747943 -1261.37568225547 -0.000000784823 -1261.37568230334 -0.000000047869 -1261.37568231052 -0.000000007181 -1261.37568231063 -0.000000000113 -1261.37568231070 -0.000000000070 -1261.37568231 11 1.256405788822e+03 -6.219184207811e+03 2.068286067791e+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. PT29119.400S Tue Jul 27 17:19:09 2021 GINC-CIBELES2-326 PAULAPLA 27-Jul-2021 0 Single Point myclobutanilCONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3756823 RMSD=8.843e-09 Dipole=1.6608887,1.4375292,-2.2608782 Quadrupole=-0.2694173,-7.2463407,7.5157581,1.5404145,-8.5758225,4.670553 PG=C01 [X(C15H17Cl1N4)] 0 -2.9986544611 3.5695936574 0.4480447521 0 -0.6506732126 -2.3742624542 -0.8786082094 0 -0.831199108 -3.4653674973 -0.085729451 0 -2.8218560834 -2.6324340032 -0.7518825287 0 1.5308368346 -2.1578669956 2.2054800143 0 1.1688830731 -0.8394296865 -0.0318142266 0 2.5734916472 -0.322448744 -0.4727700329 0 0.6718344905 -1.8322052681 -1.1332534569 0 3.2081786587 0.689760654 0.4843609817 0 0.1444644859 0.2901747525 0.1411790536 0 4.6090802875 1.1386008588 0.0439637433 0 1.3466940524 -1.5803650427 1.2251114226 0 -0.6946505383 0.3698445623 1.2530682017 0 -0.0041393362 1.235540845 -0.8799813936 0 4.6319255976 1.926437715 -1.269688087 0 -1.6588318486 1.3717605046 1.3572241925 0 -0.9604806739 2.2416579993 -0.7932603557 0 -1.849405294 -1.8896910251 -1.2577172319 0 -1.7802032885 2.297234728 0.3299606613 0 -2.1464140033 -3.5797094928 -0.0429635106 0 2.4574643861 0.1110531941 -1.4682242928 0 3.2305593953 -1.1911942426 -0.582786129 0 1.3675637414 -2.6650853555 -1.229637849 0 0.6347150971 -1.2925310502 -2.0786382386 0 3.2754024333 0.2474091889 1.4842318214 0 2.5593121446 1.5679101806 0.5738466853 0 5.2607712252 0.2602842633 -0.0416100072 0 5.0346508434 1.7603545021 0.8392865005 0 -0.6141045668 -0.3522106136 2.0567442744 0 0.6267240146 1.1996144344 -1.7595895236 0 3.9664297682 2.7952579701 -1.2167348828 0 4.3158800494 1.315953978 -2.1209208021 0 5.6397724006 2.2923772092 -1.4885462804 0 -2.3041894174 1.4209839649 2.2250475257 0 -1.0642255679 2.9696740059 -1.5880266271 0 -1.954852411 -1.0168846385 -1.8828639968 0 -2.6319606328 -4.370733554 0.5081064732