Gaussian 16 GINC-DEPAZ09 PAULAPLA Optimization myclobutanil CONF21 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-2588686/Gau-4335.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2588686/" chk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF21/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 CONF21 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 1.7305 1.3356 1.4374 1.3368 1.3074 1.3095 1.3482 1.1495 1.5458 1.5487 1.5218 1.4651 1.5215 1.0926 1.0934 1.0887 1.0889 1.524 1.0946 1.0937 1.3892 1.3936 1.5208 1.0942 1.0941 1.3876 1.0825 1.3843 1.0828 1.0909 1.0918 1.0919 1.3829 1.0814 1.3864 1.0815 1.079 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 121.2744 109.8375 128.765 102.6204 102.6515 108.0165 113.128 107.1022 109.29 108.5141 110.6509 114.6464 108.1313 107.9325 109.9759 109.8684 105.8989 113.1208 108.5494 108.439 110.421 108.4108 107.7455 111.9098 110.04 110.0368 109.1199 109.2339 106.3382 122.3338 119.1313 118.4237 112.516 109.4328 109.4406 109.4921 109.5766 106.1837 121.1145 120.9715 117.914 121.1629 120.904 117.9331 111.4325 111.4158 111.3853 107.4476 107.4573 107.4856 119.3043 119.8357 120.8598 119.2238 119.9483 120.828 110.0085 123.0917 126.8958 119.6973 119.5339 120.7688 114.8788 121.7974 123.3222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 181.5949 estimate D2E/DX2|estimate D2E/DX2 181.8689 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 16 176.7767 0.4738 -83.9147 39.004 155.7969 91.6237 -145.4576 -28.6646 -0.6176 -179.9375 -176.5645 4.1157 -0.1908 179.3755 0.4598 179.7473 -0.1645 -179.7234 179.1603 56.0845 -58.054 58.0521 -65.0237 -179.1622 -64.1327 172.7914 58.653 -179.6717 58.4533 -59.3673 -56.2058 -178.0808 64.0986 64.5411 -57.3339 -175.1545 -135.5664 48.3291 104.0481 -72.0564 -15.3869 168.5086 179.2328 57.7324 -59.124 -58.6885 179.8111 62.9547 57.4972 -64.0032 179.1404 179.4952 57.5384 -58.4346 -58.4758 179.5674 63.5944 57.3913 -64.5655 179.4616 -176.6287 3.2705 -0.4978 179.4013 176.7841 -3.1393 0.5265 -179.3969 179.9573 59.9599 -60.0537 -58.1194 -178.1168 61.8696 57.9641 -62.0333 177.9531 0.1996 -179.9505 -179.7026 0.1474 -0.2554 179.7139 179.6703 -0.3604 -179.9035 0.0841 0.2481 -179.7643 179.9313 -0.0563 -0.0377 179.9747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1638.9018656374 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= 1.02D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.12D-07 NBFU= 548 Berny optimization. local minimum Step number 16 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00232 0.00441 0.00487 0.00501 0.00549 0.00749 0.01446 0.01798 0.02134 0.02244 0.02259 0.02274 0.02278 0.02285 0.02290 0.02297 0.02627 0.02638 0.03598 0.03615 0.03886 0.04635 0.04769 0.04894 0.04915 0.05258 0.05535 0.05554 0.05597 0.06239 0.06695 0.07060 0.07833 0.08313 0.08333 0.08393 0.08608 0.08989 0.09767 0.12192 0.12238 0.12480 0.13052 0.15624 0.15840 0.15988 0.16000 0.16000 0.16009 0.16021 0.16043 0.16193 0.18042 0.18860 0.20700 0.21894 0.21995 0.22131 0.22438 0.23264 0.23315 0.24140 0.24623 0.25013 0.26058 0.28484 0.28865 0.29629 0.30030 0.30317 0.30455 0.31969 0.32965 0.34316 0.34333 0.34356 0.34409 0.34453 0.34593 0.34605 0.34715 0.34847 0.34952 0.35054 0.35762 0.35809 0.35838 0.36009 0.36120 0.36144 0.37090 0.40671 0.43481 0.43619 0.47300 0.47593 0.48196 0.48937 0.50257 0.51535 0.54614 0.59764 0.64243 1.34789 -5.32543700e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.33659 2.57083 2.74368 2.54597 2.49625 2.50222 2.57425 2.17821 2.94965 2.95579 2.90003 2.77817 2.89002 2.06599 2.06833 2.05888 2.05852 2.89493 2.07140 2.06991 2.63692 2.64488 2.89110 2.07304 2.07255 2.63490 2.04726 2.62845 2.04727 2.06807 2.06966 2.06985 2.62288 2.04594 2.62954 2.04619 2.03853 2.03982 2.12157 1.91166 2.24719 1.79314 1.79734 1.87505 1.97303 1.86862 1.91054 1.89872 1.93546 2.00152 1.87670 1.88064 1.91886 1.91967 1.86068 1.98462 1.89123 1.87895 1.92306 1.88414 1.89993 1.95792 1.91550 1.91387 1.90631 1.90743 1.86021 2.13142 2.08018 2.06993 1.96507 1.90645 1.90782 1.91184 1.91232 1.85721 2.11376 2.10425 2.06517 2.11322 2.10578 2.06418 1.94388 1.93874 1.93918 1.88033 1.88038 1.87849 2.07631 2.10011 2.10675 2.07646 2.10196 2.10477 1.92221 2.14352 2.21745 2.08447 2.08203 2.11668 2.00039 2.12683 2.15595 3.17593 3.17595 3.07617 0.00790 -1.42838 0.71617 2.76837 1.62457 -2.51407 -0.46187 -0.00989 3.12867 -3.07135 0.06720 -0.00356 3.13156 0.00714 -3.13126 -0.00212 -3.13712 3.12491 0.98516 -1.01452 1.01524 -1.12452 -3.12419 -1.12126 3.02218 1.02250 -3.08967 1.06652 -1.00619 -0.94108 -3.06807 1.14241 1.17633 -0.95066 -3.02337 -2.33290 0.87131 1.86088 -1.21810 -0.23418 2.97003 -3.12976 1.03089 -1.00693 -1.01294 -3.13548 1.10988 1.03084 -1.09169 -3.12952 -3.14137 1.01381 -1.01178 -1.01358 -3.14158 1.11601 1.01531 -1.11269 -3.13829 -3.08600 0.04985 -0.00667 3.12918 3.08767 -0.05040 0.00647 -3.13159 -3.13937 1.04772 -1.04291 -1.01443 -3.11052 1.08203 1.01677 -1.07932 3.11323 0.00394 3.14052 -3.13204 0.00454 -0.00354 3.13893 3.13461 -0.00611 3.13867 -0.00088 0.00211 -3.13744 -3.13886 0.00069 0.00185 3.14141 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -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 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -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 0.00006 0.00024 -0.00012 -0.00007 -0.00016 0.00006 0.00001 -0.00001 0.00009 -0.00013 -0.00005 -0.00008 -0.00010 0.00005 0.00005 -0.00001 0.00003 -0.00001 0.00004 0.00006 -0.00001 0.00011 -0.00004 0.00004 0.00004 0.00012 0.00003 0.00005 0.00005 0.00004 0.00004 0.00004 0.00003 0.00001 0.00010 -0.00000 -0.00001 0.00004 -0.00034 -0.00005 0.00037 -0.00000 0.00000 -0.00017 -0.00045 0.00036 0.00054 -0.00020 -0.00008 0.00021 -0.00018 0.00014 -0.00012 -0.00003 -0.00004 0.00012 -0.00030 0.00051 -0.00014 0.00016 -0.00036 -0.00006 0.00002 -0.00000 0.00009 -0.00000 -0.00004 0.00018 -0.00008 -0.00003 0.00005 -0.00002 0.00007 -0.00001 -0.00000 -0.00010 0.00002 -0.00001 -0.00000 0.00001 0.00004 -0.00005 -0.00000 0.00008 0.00009 -0.00005 -0.00008 -0.00004 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-0.00056 -0.00076 -0.00080 -0.00068 -0.00088 -0.00092 0.00145 0.00103 0.00063 0.00190 0.00148 0.00107 0.00170 0.00129 0.00088 -0.00465 -0.00312 -0.00488 -0.00335 -0.00474 -0.00321 -0.00152 -0.00142 -0.00146 -0.00127 -0.00117 -0.00121 -0.00118 -0.00109 -0.00112 -0.00052 -0.00053 -0.00061 -0.00057 -0.00058 -0.00066 -0.00060 -0.00060 -0.00068 0.00158 0.00150 0.00006 -0.00001 -0.00149 -0.00125 -0.00000 0.00024 -0.00037 -0.00038 -0.00032 -0.00036 -0.00038 -0.00031 -0.00024 -0.00026 -0.00020 -0.00005 -0.00000 0.00002 0.00007 -0.00007 -0.00002 -0.00030 -0.00025 -0.00011 -0.00002 -0.00015 -0.00007 0.00016 0.00008 0.00012 0.00003 0.00003 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -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 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00004 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00008 -0.00002 -0.00001 -0.00005 -0.00004 0.00003 0.00004 -0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00006 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00005 -0.00010 -0.00004 0.00000 0.00001 -0.00000 -0.00007 -0.00007 -0.00008 -0.00024 0.00005 -0.00017 0.00012 0.00031 -0.00009 0.00040 0.00009 -0.00045 -0.00004 -0.00016 -0.00022 -0.00018 -0.00022 -0.00028 -0.00024 -0.00021 -0.00026 -0.00023 -0.00008 -0.00009 -0.00007 0.00003 0.00002 0.00004 -0.00005 -0.00006 -0.00004 0.00030 0.00045 0.00022 0.00037 0.00030 0.00045 -0.00001 0.00000 0.00001 0.00007 0.00008 0.00009 0.00001 0.00002 0.00003 0.00006 0.00004 0.00005 0.00005 0.00004 0.00004 0.00002 0.00001 0.00002 0.00005 0.00007 -0.00010 -0.00007 -0.00007 -0.00003 0.00007 0.00012 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00005 0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00005 -0.00004 -0.00001 0.00002 -0.00000 0.00003 -0.00001 -0.00004 -0.00002 -0.00005 3.33662 2.57086 2.74365 2.54596 2.49624 2.50223 2.57426 2.17821 2.94968 2.95580 2.90004 2.77815 2.89002 2.06598 2.06833 2.05888 2.05852 2.89492 2.07140 2.06992 2.63692 2.64488 2.89109 2.07304 2.07255 2.63490 2.04726 2.62845 2.04725 2.06808 2.06966 2.06984 2.62286 2.04594 2.62952 2.04619 2.03854 2.03982 2.12153 1.91167 2.24721 1.79311 1.79733 1.87508 1.97311 1.86861 1.91054 1.89868 1.93542 2.00155 1.87674 1.88062 1.91887 1.91965 1.86064 1.98463 1.89123 1.87895 1.92306 1.88414 1.89992 1.95795 1.91549 1.91388 1.90630 1.90743 1.86019 2.13137 2.08024 2.06991 1.96508 1.90645 1.90782 1.91184 1.91231 1.85721 2.11377 2.10424 2.06516 2.11322 2.10581 2.06415 1.94389 1.93874 1.93918 1.88032 1.88037 1.87849 2.07630 2.10011 2.10677 2.07646 2.10195 2.10478 1.92221 2.14355 2.21743 2.08447 2.08203 2.11668 2.00041 2.12682 2.15594 3.17593 3.17600 3.07607 0.00786 -1.42838 0.71618 2.76837 1.62449 -2.51414 -0.46194 -0.01013 3.12872 -3.07152 0.06733 -0.00325 3.13147 0.00753 -3.13117 -0.00257 -3.13716 3.12475 0.98494 -1.01470 1.01502 -1.12479 -3.12444 -1.12147 3.02191 1.02227 -3.08975 1.06643 -1.00626 -0.94105 -3.06805 1.14244 1.17628 -0.95072 -3.02341 -2.33260 0.87175 1.86110 -1.21773 -0.23388 2.97048 -3.12976 1.03089 -1.00692 -1.01288 -3.13540 1.10997 1.03086 -1.09167 -3.12948 -3.14132 1.01386 -1.01173 -1.01354 -3.14154 1.11605 1.01533 -1.11268 -3.13827 -3.08596 0.04993 -0.00677 3.12911 3.08760 -0.05042 0.00654 -3.13148 -3.13936 1.04772 -1.04290 -1.01441 -3.11051 1.08205 1.01678 -1.07932 3.11324 0.00399 3.14056 -3.13201 0.00455 -0.00355 3.13893 3.13456 -0.00615 3.13865 -0.00087 0.00211 -3.13741 -3.13887 0.00065 0.00184 3.14136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001342 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.650837e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 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 1.3604 1.4519 1.3473 1.321 1.3241 1.3622 1.1527 1.5609 1.5641 1.5346 1.4701 1.5293 1.0933 1.0945 1.0895 1.0893 1.5319 1.0961 1.0954 1.3954 1.3996 1.5299 1.097 1.0967 1.3943 1.0834 1.3909 1.0834 1.0944 1.0952 1.0953 1.388 1.0827 1.3915 1.0828 1.0787 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 37 121.557 109.5299 128.7544 102.7391 102.9801 107.4326 113.046 107.0642 109.466 108.7887 110.8939 114.6784 107.5269 107.7527 109.9428 109.9891 106.6091 113.7104 108.3592 107.656 110.1832 107.9531 108.8579 112.1807 109.7501 109.6566 109.2235 109.2879 106.5819 122.1214 119.1855 118.5985 112.59 109.2313 109.3101 109.5401 109.568 106.4104 121.1093 120.5646 118.3253 121.0784 120.6523 118.269 111.3762 111.0817 111.1068 107.7349 107.7378 107.6298 118.9637 120.3277 120.708 118.9725 120.4333 120.5942 110.1344 122.8146 127.0507 119.4316 119.2917 121.2765 114.6138 121.8581 123.527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1 181.9675 -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 1 176.2518 0.4525 -81.8404 41.0335 158.6158 93.0807 -144.0453 -26.4631 -0.5665 179.2596 -175.9757 3.8505 -0.2041 179.4251 0.409 -179.408 -0.1217 -179.7438 179.0441 56.4453 -58.1279 58.1688 -64.43 -179.0032 -64.2432 173.1579 58.5848 -177.025 61.1072 -57.6502 -53.9198 -175.7876 65.455 67.3989 -54.4689 -173.2262 -133.6653 49.9221 106.6207 -69.7919 -13.4175 170.1699 -179.3219 59.0657 -57.693 -58.0374 -179.6499 63.5914 59.063 -62.5494 -179.3081 -179.9875 58.0873 -57.971 -58.0741 -179.9993 63.9425 58.1729 -63.7523 -179.8106 -176.815 2.8562 -0.3821 179.2891 176.9104 -2.8875 0.3707 -179.4271 -179.8726 60.0299 -59.7545 -58.1224 -178.2199 61.9957 58.2568 -61.8407 178.3749 0.2258 179.9384 -179.4525 0.2601 -0.2029 179.8473 179.5997 -0.3501 179.8324 -0.0507 0.1209 -179.7622 -179.8435 0.0397 0.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0420715407 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 6.454720 0.000000 7.289817 1.335602 0.000000 6.255903 2.167925 2.238337 0.000000 7.456920 3.729008 3.454824 5.205307 0.000000 6.032839 2.492564 3.238608 4.386699 2.613970 0.000000 6.805547 3.809097 4.579559 5.825341 3.384717 1.545769 0.000000 6.650069 1.437406 2.417282 3.568196 3.440873 1.548702 2.503741 0.000000 6.796894 5.063280 5.733706 6.929699 3.693535 2.581859 1.521518 3.902065 0.000000 4.512891 2.922538 3.820193 4.214635 3.471689 1.521833 2.559953 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7.187856 4.010209 3.486166 3.664837 8.400134 4.102936 4.256514 0.000000 1.730479 4.912341 5.790036 5.108635 5.838574 4.302573 5.124598 4.984700 5.229051 2.782417 6.464776 5.039976 2.390921 2.390119 7.022538 1.382925 1.386435 4.444049 0.000000 7.132715 2.063071 1.307429 1.348205 4.441576 4.236097 5.677826 3.445560 6.776341 4.435072 8.132462 4.132662 4.288117 5.308577 9.293305 5.060283 5.954891 2.075035 5.836726 0.000000 6.701798 4.023131 5.014946 5.980950 4.400620 2.152723 1.092561 2.670725 2.155112 2.824447 2.759194 3.360159 4.172887 2.764936 4.174285 5.144032 4.074997 4.761168 5.093495 6.034616 0.000000 7.852039 4.035253 4.614411 6.170941 3.382808 2.150747 1.093404 2.684440 2.154381 3.479030 2.748566 2.622727 4.588814 4.030286 4.171774 5.828002 5.393519 5.139769 6.151920 5.835483 1.744629 0.000000 7.726160 2.060857 2.583275 4.182783 3.469161 2.181836 2.724791 1.088722 4.168651 3.456151 5.107135 2.677914 4.390989 4.133844 6.517158 5.623852 5.421882 3.285252 6.046507 3.784335 2.985264 2.446376 0.000000 6.508121 2.059635 3.263127 3.909189 4.444773 2.156276 2.702013 1.088942 4.132394 2.751711 5.083790 3.378994 3.908811 2.871364 6.481987 4.863863 4.069338 2.668804 4.918843 4.099200 2.407725 3.000525 1.758920 0.000000 7.147685 5.242728 5.676368 7.049738 3.041414 2.818952 2.157438 4.230168 1.094585 3.410624 2.147923 2.664463 4.005077 4.144458 2.756757 5.081512 5.190727 6.163652 5.582204 6.727312 3.061997 2.516477 4.407833 4.702846 0.000000 5.868941 5.242113 6.017317 6.894802 4.157939 2.829129 2.156741 4.226978 1.093709 2.750893 2.148731 3.405689 3.536182 2.933136 2.749721 4.293742 3.807164 5.860447 4.397837 6.912577 2.510236 3.060940 4.732337 4.350465 1.751528 0.000000 7.853938 6.453384 7.314349 8.398423 5.706938 4.201988 2.743144 5.105176 2.151637 4.660587 1.094200 4.952095 5.783341 4.482981 2.149548 6.590642 5.474374 7.210512 6.447466 8.385969 2.525670 3.055946 5.245158 4.930274 3.052172 2.504193 0.000000 8.846647 6.459661 7.041948 8.530280 4.953836 4.199094 2.750267 5.115034 2.151680 5.078644 1.094125 4.477023 6.079736 5.355444 2.150569 7.125989 6.511997 7.463838 7.304222 8.238444 3.082701 2.521526 4.963734 5.251898 2.496538 3.052428 1.749784 0.000000 4.820034 3.463963 3.655044 4.100192 2.811559 2.783991 4.067009 3.693118 4.277991 2.156253 5.799698 2.457676 1.082514 3.383547 6.475181 2.122216 3.853556 3.747999 3.359752 3.991658 4.707771 4.733309 4.444948 4.376563 4.022611 4.009711 6.269898 6.276274 0.000000 4.818262 3.926058 5.160500 5.286496 5.253386 2.720836 2.761879 3.114715 3.410816 2.159757 4.281131 4.126422 3.382731 1.082823 5.356428 3.852307 2.119733 4.041723 3.360249 5.789964 2.141283 3.704542 3.973823 2.548025 4.266614 3.008911 3.910607 4.947142 4.297504 0.000000 9.240042 8.472516 9.136596 10.391172 6.733050 6.034796 4.689447 7.192007 3.483917 6.435744 2.171485 6.325052 7.248617 6.458319 1.090922 7.984310 7.267111 9.304641 7.984081 10.235361 4.851296 4.844685 7.254125 7.226099 3.758981 3.754778 2.491541 2.491826 7.548473 6.122390 0.000000 8.644202 7.754919 8.238724 9.583003 5.432070 5.282651 4.215688 6.623540 2.801392 5.682552 2.171975 5.228434 6.249907 6.037973 1.091841 7.054656 6.864276 8.634071 7.326004 9.304636 4.743090 4.409212 6.715359 6.900697 2.578554 3.110244 3.067924 2.517768 6.355017 5.973569 1.759687 0.000000 7.619471 7.749267 8.473938 9.464935 6.131316 5.284851 4.210508 6.615263 2.801701 5.310174 2.171672 5.643348 5.961012 5.274516 1.091942 6.511038 5.882846 8.414350 6.467334 9.436202 4.398302 4.736329 6.926431 6.656762 3.123654 2.571675 2.515100 3.068426 6.349694 5.141994 1.759877 1.760938 0.000000 2.853451 5.075317 5.482047 4.924849 5.222883 4.691156 5.817828 5.476304 5.824612 3.393239 7.245225 4.803611 2.141997 3.851224 7.687660 1.081419 3.390974 4.719707 2.148528 5.355247 6.159735 6.707317 6.433464 5.813122 5.772318 5.140982 7.530037 7.970480 2.432502 4.933716 8.747023 7.688047 7.228842 0.000000 2.852637 5.402904 6.582172 5.950496 6.850483 4.654215 4.994299 5.106231 5.220177 3.396042 6.097813 5.834300 3.852917 2.140303 6.770924 3.390308 1.081513 4.959012 2.151439 6.802289 4.515798 6.026174 6.119094 4.601169 5.942581 4.404381 5.718463 6.971945 4.935068 2.431571 7.549945 7.373299 6.193648 4.289335 0.000000 5.209005 2.127565 3.213669 2.139060 5.461025 3.626039 4.787925 2.835188 5.920238 3.193898 7.135012 4.544642 3.599934 3.188151 8.334850 3.979312 3.608477 1.079005 3.975853 3.133592 4.600795 5.336599 3.742346 2.598172 6.350438 5.752664 7.012362 7.515185 4.141237 3.481388 9.206053 8.688755 8.254542 4.709698 4.146547 0.000000 7.864247 3.103198 2.088201 2.140211 4.897719 5.146497 6.586042 4.431417 7.623892 5.368205 8.992934 4.815599 5.056617 6.313960 10.109840 5.773420 6.908081 3.116531 6.658397 1.079087 7.021723 6.676148 4.644773 5.142499 7.463803 7.787277 9.317401 9.052960 4.594158 6.840436 11.064097 10.036887 10.277502 5.902827 7.779421 4.146298 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3061181 0.2669920 0.1633702 0 0 0 0 0 0 0 0 0 0 0 0 0 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 6.488364 0.000000 7.273280 1.360423 0.000000 6.257817 2.190108 2.258219 0.000000 7.516911 3.814711 3.540917 5.357567 0.000000 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4.336733 3.082224 3.956042 4.994878 4.303930 0.000000 9.281045 8.535990 9.240064 10.468535 6.782042 6.073273 4.716292 7.233797 3.501207 6.466006 2.181465 6.373579 7.252083 6.509395 1.094378 7.986663 7.311603 9.358543 8.001307 10.341971 4.875738 4.885416 7.319258 7.232666 3.776612 3.776878 2.502962 2.504098 7.533888 6.199120 0.000000 8.718867 7.826624 8.336579 9.689034 5.466124 5.315583 4.232634 6.660385 2.812912 5.722356 2.178420 5.265988 6.263225 6.106162 1.095219 7.075672 6.934127 8.717159 7.369365 9.420811 4.760364 4.426591 6.756761 6.908588 2.588157 3.133538 3.077766 2.522892 6.343234 6.060711 1.768439 0.000000 7.656414 7.796683 8.539264 9.524542 6.147151 5.308283 4.231807 6.648896 2.811197 5.327455 2.178806 5.665256 5.941323 5.328590 1.095315 6.493629 5.932265 8.463930 6.478182 9.506570 4.424521 4.765772 6.975971 6.669497 3.128931 2.588124 2.524025 3.078124 6.305180 5.231131 1.768549 1.768010 0.000000 2.873288 5.152627 5.495156 5.051458 5.252269 4.717458 5.842280 5.539152 5.832801 3.408772 7.245821 4.830194 2.154262 3.868653 7.680571 1.082665 3.404097 4.873159 2.152524 5.397812 6.173588 6.734145 6.477445 5.892279 5.799800 5.120984 7.510034 7.989248 2.455128 4.951779 8.737160 7.697783 7.193538 0.000000 2.871513 5.365861 6.532797 5.853255 6.890792 4.683230 5.043473 5.123176 5.287176 3.410632 6.152064 5.869805 3.868564 2.152406 6.847925 3.402909 1.082797 4.895242 2.154621 6.719413 4.551341 6.072773 6.152898 4.627501 6.023321 4.474801 5.747102 7.020245 4.951690 2.452577 7.615818 7.464953 6.272981 4.297998 0.000000 5.324041 2.134020 3.238302 2.153660 5.580414 3.677668 4.807105 2.850487 5.964258 3.267871 7.151871 4.640140 3.767950 3.172965 8.376080 4.153230 3.616242 1.078745 4.071949 3.160309 4.571245 5.346516 3.748433 2.587603 6.429988 5.790898 6.991918 7.528638 4.339894 3.384165 9.230794 8.753518 8.292250 4.919469 4.102390 0.000000 7.792446 3.135828 2.101259 2.155267 5.037306 5.195250 6.660962 4.478510 7.708757 5.369672 9.098624 4.912280 5.080219 6.263551 10.219496 5.757331 6.830547 3.144117 6.590593 1.079427 7.064298 6.775507 4.698816 5.183299 7.577385 7.825018 9.397330 9.191455 4.675474 6.776296 11.183309 10.162805 10.349048 5.909742 7.677567 4.173733 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3038148 0.2609942 0.1615600 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= 566 565 566 566 566 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 1623.1348482077 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 -0.0414327569 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 1623.0649393280 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 -0.0416602603 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 1626.6037766235 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 -0.0417897915 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 1626.4595970137 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 -0.0417158309 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 1626.0223286395 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 -0.0416800296 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 1625.5717194677 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 -0.0416333785 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 1626.0080363872 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 -0.0416676178 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 1626.1354017136 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 -0.0416755745 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 1625.9900945849 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 -0.0416606719 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 1626.0842435328 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 -0.0416596631 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 1626.1466819219 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 -0.0416617025 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 1626.2342385409 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 -0.0416662362 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 1626.3156771806 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 -0.0416708289 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 1626.1427212387 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 -0.0416624695 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 1626.2785853745 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 -0.0416720746 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= 1.10D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.37D-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= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1260.81622393196 -1261.01585137467 -0.199627442715 -1261.26409030763 -0.248238932964 -1261.08075504706 0.183335260574 -1261.29992795020 -0.219172903140 -1261.31528168172 -0.015353731520 -1261.31548934864 -0.000207666918 -1261.31549746449 -0.000008115852 -1261.31549825289 -0.000000788397 -1261.31549838722 -0.000000134332 -1261.31549839317 -0.000000005948 -1261.31549839392 -0.000000000750 -1261.31549839396 -0.000000000045 -1261.31549839409 -0.000000000127 -1261.31549839395 0.000000000144 -1261.31549839386 0.000000000082 -1261.31549839 16 1.257219112074e+03 -6.231090413215e+03 2.073699099430e+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. 1.58542611e+00 9.96922956e-01 -2.56217532e+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 -0.010679796 0.011014444 0.001367018 0.005237048 0.005925217 -0.008651521 0.010826785 -0.012058176 0.008982757 -0.015796654 -0.000573764 0.001717995 0.002085788 -0.003052514 0.006309073 0.001295293 -0.000718762 0.002352311 0.003637880 -0.000775800 -0.003519049 0.005802471 -0.000800987 -0.007522265 0.000198824 0.001262771 0.001459980 -0.000183960 0.001236724 -0.000230455 0.001109139 -0.000361868 -0.001364848 -0.000104725 0.001254736 -0.001991375 0.000490490 -0.002478334 0.004116928 0.002239378 0.000293284 -0.004453152 0.002266011 0.002294339 0.001108098 -0.002174333 -0.000436311 0.004752660 0.000206557 0.002395218 -0.004238414 -0.001974079 0.012174541 -0.011984110 0.005182821 -0.005369275 -0.000675550 -0.009095385 -0.011395397 0.010514771 -0.000771555 0.000581708 -0.000466618 0.000551832 -0.000930550 0.000428846 0.000398298 -0.001010957 0.000903499 -0.000892414 0.001079997 0.000045254 0.000012182 -0.000744982 0.000953804 -0.001011372 0.000691666 -0.000128303 -0.000633015 0.000677567 -0.001800497 0.000943760 -0.001601494 -0.000027837 0.000654232 -0.000932713 0.000045484 0.000371655 -0.000566772 -0.000024823 0.002155561 0.000626423 -0.001095021 0.000164842 -0.001103042 0.002102983 -0.001616218 0.001713637 0.000111709 -0.000910071 0.000612588 0.000602366 -0.000695533 0.001040038 -0.000429658 0.000800881 0.000382798 0.000346086 -0.000092620 -0.000345995 0.000381874 0.015796654 0.004234266 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.31822792800 -1261.31833222822 -0.000104300221 -1261.31833267364 -0.000000445422 -1261.31833350541 -0.000000831770 -1261.31833355773 -0.000000052321 -1261.31833357126 -0.000000013528 -1261.31833357182 -0.000000000566 -1261.31833357210 -0.000000000276 -1261.31833357204 0.000000000064 -1261.31833357198 0.000000000057 -1261.31833357204 -0.000000000056 -1261.31833357 11 1.256657520472e+03 -6.205437163276e+03 2.061227058623e+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) PT102100.700S Tue Jul 27 14:54:43 2021 1.64686169e+00 8.64704417e-01 -2.57251573e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1261.3183336 2.06E-9 1.006E-5 -2.9748856,-6.9149555,9.8898411,0.9630073,-8.6846604,4.7296408 C01 [X(C15H17Cl1N4)] 1.4400944 1.2428478 -2.5414881 -0.000000548 0.000004977 0.000001581 0.000000116 0.000013724 -0.000031789 -0.000003646 -0.000029044 -0.000003764 -0.000014624 -0.000036944 -0.000037133 -0.000001773 -0.000002205 -0.000001671 0.000000713 -0.000003451 0.000000705 0.000004176 0.000002740 0.000003765 -0.000012909 -0.000010180 0.000008625 0.000004282 -0.000003764 -0.000007648 0.000003833 0.000005807 0.000000178 -0.000001459 0.000002175 0.000005265 -0.000004686 0.000004440 -0.000004871 -0.000002911 0.000001333 -0.000003780 -0.000002659 0.000001272 0.000003945 0.000000682 -0.000006001 -0.000002145 0.000000317 0.000003027 -0.000003121 -0.000004007 0.000001763 0.000008158 0.000015721 0.000031532 0.000027414 0.000012152 -0.000008457 -0.000003484 0.000004614 0.000035347 0.000039621 0.000007055 -0.000004673 0.000001200 -0.000001331 -0.000000641 -0.000000209 -0.000000418 0.000000734 -0.000001082 0.000000030 0.000000290 -0.000000368 0.000000512 -0.000000844 -0.000001742 0.000001557 -0.000000102 0.000001964 0.000000822 -0.000002089 0.000000499 -0.000000476 -0.000001445 -0.000000134 0.000000197 -0.000000112 -0.000000232 -0.000008204 0.000003797 0.000003066 0.000001726 -0.000001968 0.000001033 0.000001108 -0.000001993 -0.000000527 0.000002148 -0.000002713 0.000000832 0.000002621 0.000000165 0.000000258 0.000001654 0.000000953 -0.000000001 -0.000003694 0.000002167 -0.000001062 -0.000002690 0.000000383 -0.000003344 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-DEPAZ09 PAULAPLA Optimization myclobutanil CONF21 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 CONF21 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/CONF21/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 1.3604 1.4519 1.3473 1.321 1.3241 1.3622 1.1527 1.5609 1.5641 1.5346 1.4701 1.5293 1.0933 1.0945 1.0895 1.0893 1.5319 1.0961 1.0954 1.3954 1.3996 1.5299 1.097 1.0967 1.3943 1.0834 1.3909 1.0834 1.0944 1.0952 1.0953 1.388 1.0827 1.3915 1.0828 1.0787 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 37 121.557 109.5299 128.7544 102.7391 102.9801 107.4326 113.046 107.0642 109.466 108.7887 110.8939 114.6784 107.5269 107.7527 109.9428 109.9891 106.6091 113.7104 108.3592 107.656 110.1832 107.9531 108.8579 112.1807 109.7501 109.6566 109.2235 109.2879 106.5819 122.1214 119.1855 118.5985 112.59 109.2313 109.3101 109.5401 109.568 106.4104 121.1093 120.5646 118.3253 121.0784 120.6523 118.269 111.3762 111.0817 111.1068 107.7349 107.7378 107.6298 118.9637 120.3277 120.708 118.9725 120.4333 120.5942 110.1344 122.8146 127.0507 119.4316 119.2917 121.2765 114.6138 121.8581 123.527 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 181.9675 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.9684 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 16 176.2518 0.4525 -81.8404 41.0335 158.6158 93.0807 -144.0453 -26.4631 -0.5665 179.2596 -175.9757 3.8505 -0.2041 179.4251 0.409 -179.408 -0.1217 -179.7438 179.0441 56.4453 -58.1279 58.1688 -64.43 -179.0032 -64.2432 173.1579 58.5848 -177.025 61.1072 -57.6502 -53.9198 -175.7876 65.455 67.3989 -54.4689 -173.2262 -133.6653 49.9221 106.6207 -69.7919 -13.4175 170.1699 -179.3219 59.0657 -57.693 -58.0374 -179.6499 63.5914 59.063 -62.5494 -179.3081 -179.9875 58.0873 -57.971 -58.0741 -179.9993 63.9425 58.1729 -63.7523 -179.8106 -176.815 2.8562 -0.3821 179.2891 176.9104 -2.8875 0.3707 -179.4271 -179.8726 60.0299 -59.7545 -58.1224 -178.2199 61.9957 58.2568 -61.8407 178.3749 0.2258 179.9384 -179.4525 0.2601 -0.2029 179.8473 179.5997 -0.3501 179.8324 -0.0507 0.1209 -179.7622 -179.8435 0.0397 0.1062 179.9894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00166 0.00180 0.00239 0.00274 0.00302 0.00534 0.00639 0.00807 0.01506 0.01739 0.01765 0.02106 0.02224 0.02286 0.02558 0.02627 0.02842 0.02946 0.03448 0.03657 0.03793 0.03815 0.03862 0.03970 0.04022 0.04317 0.04517 0.04552 0.05145 0.05763 0.05840 0.06482 0.06729 0.07053 0.07293 0.07338 0.07543 0.08429 0.08611 0.08785 0.09902 0.10871 0.11339 0.11556 0.11668 0.11794 0.12038 0.12214 0.12706 0.13055 0.13571 0.13732 0.15310 0.15750 0.17322 0.17724 0.17981 0.18542 0.19197 0.19925 0.20362 0.21245 0.22300 0.22672 0.23142 0.24825 0.25266 0.25866 0.26200 0.27603 0.28020 0.28711 0.29401 0.31502 0.31709 0.31983 0.32408 0.32752 0.32784 0.32928 0.33053 0.33171 0.33435 0.33822 0.33985 0.34177 0.34507 0.34913 0.36018 0.36174 0.36242 0.36533 0.36869 0.37153 0.37764 0.40238 0.41529 0.43058 0.44466 0.46482 0.46928 0.49834 0.50587 0.55518 1.24789 Angle between quadratic step and forces= 59.26 degrees. 1 2 0.00023051 0.00000003 0.00000002 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 3.33659 2.57083 2.74368 2.54597 2.49625 2.50222 2.57425 2.17821 2.94965 2.95579 2.90003 2.77817 2.89002 2.06599 2.06833 2.05888 2.05852 2.89493 2.07140 2.06991 2.63692 2.64488 2.89110 2.07304 2.07255 2.63490 2.04726 2.62845 2.04727 2.06807 2.06966 2.06985 2.62288 2.04594 2.62954 2.04619 2.03853 2.03982 2.12157 1.91166 2.24719 1.79314 1.79734 1.87505 1.97303 1.86862 1.91054 1.89872 1.93546 2.00152 1.87670 1.88064 1.91886 1.91967 1.86068 1.98462 1.89123 1.87895 1.92306 1.88414 1.89993 1.95792 1.91550 1.91387 1.90631 1.90743 1.86021 2.13142 2.08018 2.06993 1.96507 1.90645 1.90782 1.91184 1.91232 1.85721 2.11376 2.10425 2.06517 2.11322 2.10578 2.06418 1.94388 1.93874 1.93918 1.88033 1.88038 1.87849 2.07631 2.10011 2.10675 2.07646 2.10196 2.10477 1.92221 2.14352 2.21745 2.08447 2.08203 2.11668 2.00039 2.12683 2.15595 3.17593 3.17595 3.07617 0.00790 -1.42838 0.71617 2.76837 1.62457 -2.51407 -0.46187 -0.00989 3.12867 -3.07135 0.06720 -0.00356 3.13156 0.00714 -3.13126 -0.00212 -3.13712 3.12491 0.98516 -1.01452 1.01524 -1.12452 -3.12419 -1.12126 3.02218 1.02250 -3.08967 1.06652 -1.00619 -0.94108 -3.06807 1.14241 1.17633 -0.95066 -3.02337 -2.33290 0.87131 1.86088 -1.21810 -0.23418 2.97003 -3.12976 1.03089 -1.00693 -1.01294 -3.13548 1.10988 1.03084 -1.09169 -3.12952 -3.14137 1.01381 -1.01178 -1.01358 -3.14158 1.11601 1.01531 -1.11269 -3.13829 -3.08600 0.04985 -0.00667 3.12918 3.08767 -0.05040 0.00647 -3.13159 -3.13937 1.04772 -1.04291 -1.01443 -3.11052 1.08203 1.01677 -1.07932 3.11323 0.00394 3.14052 -3.13204 0.00454 -0.00354 3.13893 3.13461 -0.00611 3.13867 -0.00088 0.00211 -3.13744 -3.13886 0.00069 0.00185 3.14141 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -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 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00003 -0.00018 -0.00002 0.00009 0.00009 0.00008 -0.00010 -0.00010 -0.00011 -0.00021 0.00005 -0.00004 0.00022 0.00025 -0.00009 0.00034 0.00007 -0.00038 -0.00003 -0.00004 -0.00007 -0.00005 -0.00010 -0.00012 -0.00011 -0.00007 -0.00010 -0.00008 0.00006 0.00004 0.00008 0.00012 0.00010 0.00014 0.00007 0.00006 0.00009 0.00030 0.00034 0.00024 0.00028 0.00029 0.00033 0.00015 0.00015 0.00016 0.00018 0.00019 0.00020 0.00016 0.00016 0.00017 0.00010 0.00009 0.00010 0.00010 0.00009 0.00010 0.00008 0.00006 0.00008 -0.00001 0.00001 -0.00005 -0.00003 -0.00001 0.00004 0.00004 0.00008 0.00004 0.00004 0.00004 0.00005 0.00004 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00003 -0.00004 0.00003 0.00007 -0.00004 -0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 -0.00004 -0.00001 0.00004 -0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00003 -0.00018 -0.00002 0.00009 0.00009 0.00008 -0.00010 -0.00010 -0.00011 -0.00021 0.00005 -0.00004 0.00022 0.00025 -0.00009 0.00034 0.00007 -0.00038 -0.00003 -0.00004 -0.00007 -0.00005 -0.00010 -0.00012 -0.00011 -0.00007 -0.00010 -0.00008 0.00006 0.00004 0.00008 0.00012 0.00010 0.00014 0.00007 0.00006 0.00009 0.00030 0.00034 0.00024 0.00028 0.00029 0.00033 0.00015 0.00015 0.00016 0.00018 0.00019 0.00020 0.00016 0.00016 0.00017 0.00010 0.00009 0.00010 0.00010 0.00009 0.00010 0.00008 0.00006 0.00008 -0.00001 0.00001 -0.00005 -0.00003 -0.00001 0.00004 0.00004 0.00008 0.00004 0.00004 0.00004 0.00005 0.00004 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00003 -0.00004 3.33662 2.57090 2.74364 2.54595 2.49623 2.50225 2.57426 2.17821 2.94967 2.95581 2.90004 2.77815 2.89001 2.06598 2.06832 2.05888 2.05852 2.89491 2.07140 2.06992 2.63692 2.64488 2.89108 2.07304 2.07255 2.63489 2.04726 2.62844 2.04726 2.06808 2.06966 2.06984 2.62286 2.04594 2.62951 2.04619 2.03854 2.03982 2.12153 1.91165 2.24722 1.79313 1.79733 1.87508 1.97305 1.86861 1.91056 1.89869 1.93544 2.00153 1.87672 1.88063 1.91886 1.91966 1.86066 1.98464 1.89124 1.87896 1.92305 1.88414 1.89991 1.95794 1.91549 1.91388 1.90630 1.90743 1.86019 2.13140 2.08022 2.06992 1.96508 1.90644 1.90782 1.91184 1.91232 1.85720 2.11377 2.10425 2.06516 2.11322 2.10580 2.06416 1.94389 1.93875 1.93918 1.88032 1.88037 1.87849 2.07630 2.10010 2.10677 2.07646 2.10195 2.10478 1.92222 2.14354 2.21742 2.08447 2.08203 2.11668 2.00040 2.12683 2.15594 3.17590 3.17598 3.07600 0.00787 -1.42829 0.71626 2.76845 1.62447 -2.51416 -0.46198 -0.01010 3.12872 -3.07140 0.06743 -0.00331 3.13147 0.00748 -3.13119 -0.00250 -3.13715 3.12487 0.98508 -1.01458 1.01514 -1.12464 -3.12430 -1.12133 3.02207 1.02241 -3.08961 1.06656 -1.00611 -0.94096 -3.06797 1.14254 1.17641 -0.95060 -3.02328 -2.33260 0.87165 1.86112 -1.21782 -0.23389 2.97036 -3.12961 1.03104 -1.00677 -1.01276 -3.13530 1.11008 1.03100 -1.09153 -3.12934 -3.14127 1.01391 -1.01168 -1.01348 -3.14149 1.11611 1.01538 -1.11262 -3.13821 -3.08601 0.04986 -0.00672 3.12915 3.08766 -0.05036 0.00651 -3.13151 -3.13933 1.04775 -1.04287 -1.01438 -3.11048 1.08208 1.01681 -1.07929 3.11327 0.00397 3.14055 -3.13203 0.00455 -0.00354 3.13894 3.13456 -0.00614 3.13867 -0.00087 0.00211 -3.13743 -3.13888 0.00067 0.00182 3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.000944 0.000231 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.298075e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 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 1.3604 1.4519 1.3473 1.321 1.3241 1.3622 1.1527 1.5609 1.5641 1.5346 1.4701 1.5293 1.0933 1.0945 1.0895 1.0893 1.5319 1.0961 1.0954 1.3954 1.3996 1.5299 1.097 1.0967 1.3943 1.0834 1.3909 1.0834 1.0944 1.0952 1.0953 1.388 1.0827 1.3915 1.0828 1.0787 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 37 121.557 109.5299 128.7544 102.7391 102.9801 107.4326 113.046 107.0642 109.466 108.7887 110.8939 114.6784 107.5269 107.7527 109.9428 109.9891 106.6091 113.7104 108.3592 107.656 110.1832 107.9531 108.8579 112.1807 109.7501 109.6566 109.2235 109.2879 106.5819 122.1214 119.1855 118.5985 112.59 109.2313 109.3101 109.5401 109.568 106.4104 121.1093 120.5646 118.3253 121.0784 120.6523 118.269 111.3762 111.0817 111.1068 107.7349 107.7378 107.6298 118.9637 120.3277 120.708 118.9725 120.4333 120.5942 110.1344 122.8146 127.0507 119.4316 119.2917 121.2765 114.6138 121.8581 123.527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1 181.9675 -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 1 176.2518 0.4525 -81.8404 41.0335 158.6158 93.0807 -144.0453 -26.4631 -0.5665 179.2596 -175.9757 3.8505 -0.2041 179.4251 0.409 -179.408 -0.1217 -179.7438 179.0441 56.4453 -58.1279 58.1688 -64.43 -179.0032 -64.2432 173.1579 58.5848 -177.025 61.1072 -57.6502 -53.9198 -175.7876 65.455 67.3989 -54.4689 -173.2262 -133.6653 49.9221 106.6207 -69.7919 -13.4175 170.1699 -179.3219 59.0657 -57.693 -58.0374 -179.6499 63.5914 59.063 -62.5494 -179.3081 -179.9875 58.0873 -57.971 -58.0741 -179.9993 63.9425 58.1729 -63.7523 -179.8106 -176.815 2.8562 -0.3821 179.2891 176.9104 -2.8875 0.3707 -179.4271 -179.8726 60.0299 -59.7545 -58.1224 -178.2199 61.9957 58.2568 -61.8407 178.3749 0.2258 179.9384 -179.4525 0.2601 -0.2029 179.8473 179.5997 -0.3501 179.8324 -0.0507 0.1209 -179.7622 -179.8435 0.0397 0.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1626.2785853745 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 -0.0416720746 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.488364 0.000000 7.273280 1.360423 0.000000 6.257817 2.190108 2.258219 0.000000 7.516911 3.814711 3.540917 5.357567 0.000000 6.086009 2.526042 3.274662 4.443753 2.622053 0.000000 6.867202 3.844484 4.643547 5.878938 3.398331 1.560887 0.000000 6.714931 1.451895 2.454826 3.604206 3.466015 1.564136 2.519071 0.000000 6.858647 5.112535 5.803717 7.002122 3.710695 2.601651 1.529333 3.927254 0.000000 4.553146 2.944060 3.822148 4.249371 3.493700 1.534631 2.582035 2.530109 3.113892 0.000000 7.979252 6.376060 7.116187 8.353936 5.007760 3.957509 2.540599 5.054792 1.531930 4.526313 0.000000 6.783685 3.025600 3.147728 4.777517 1.152660 1.470145 2.438122 2.467609 3.021619 2.475007 4.412244 0.000000 4.024242 3.459920 3.976593 4.196498 3.505919 2.565050 3.760583 3.520844 3.993742 1.395399 5.482298 2.823183 0.000000 4.022334 3.636596 4.774090 4.742288 4.840584 2.531560 3.048731 3.149876 3.546353 1.399613 4.678294 3.768598 2.403280 0.000000 8.374869 7.651851 8.325600 9.530758 5.816723 5.148541 3.908347 6.413988 2.547156 5.481698 1.529902 5.401881 6.198729 5.629308 0.000000 2.729908 4.452425 5.013187 4.656327 4.838635 3.848152 4.915640 4.676478 4.999321 2.429367 6.395420 4.214840 1.394331 2.785995 6.950457 0.000000 2.730910 4.589854 5.669332 5.156196 5.883285 3.823009 4.387824 4.398930 4.644500 2.429693 5.713287 4.901208 2.785768 1.390914 6.441861 2.422415 0.000000 5.829878 1.347269 2.211634 1.324119 4.919107 3.444939 4.764382 2.524301 5.954868 3.289835 7.232250 4.111619 3.617057 3.632804 8.462878 4.219125 4.231122 0.000000 1.765649 4.921084 5.756027 5.104925 5.864957 4.320632 5.151242 5.016930 5.256875 2.787498 6.480706 5.061952 2.396863 2.397064 7.047335 1.387966 1.391493 4.482066 0.000000 7.098480 2.094808 1.320956 1.362236 4.576528 4.288185 5.747756 3.491070 6.857705 4.448749 8.227281 4.231683 4.336079 5.267822 9.394599 5.075499 5.895822 2.102207 5.796923 0.000000 6.749202 4.029589 5.057684 5.990245 4.411705 2.158573 1.093273 2.675354 2.162098 2.831030 2.770970 3.370619 4.178091 2.782256 4.198620 5.157110 4.096380 4.753081 5.106585 6.071628 0.000000 7.913556 4.074157 4.696132 6.232586 3.392954 2.162438 1.094510 2.693605 2.163610 3.500178 2.780204 2.635323 4.605395 4.060962 4.205088 5.852986 5.428574 5.174972 6.178144 5.922800 1.754216 0.000000 7.789072 2.071597 2.624859 4.215744 3.462909 2.193055 2.754748 1.089510 4.202087 3.478528 5.162089 2.674659 4.421256 4.154988 6.573805 5.660921 5.450893 3.300505 6.075971 3.832056 3.022574 2.473072 0.000000 6.591262 2.062525 3.299026 3.928286 4.462240 2.164145 2.691696 1.089321 4.133636 2.781396 5.080411 3.392424 3.967462 2.881828 6.492363 4.931881 4.099520 2.668851 4.968143 4.136726 2.386023 2.980517 1.772250 0.000000 7.230346 5.311620 5.760847 7.159479 3.061279 2.842796 2.161788 4.258964 1.096139 3.450831 2.157337 2.690527 4.025452 4.207519 2.770060 5.113828 5.257219 6.254385 5.629888 6.836126 3.066894 2.512870 4.429499 4.708807 0.000000 5.918823 5.267975 6.049321 6.937557 4.153458 2.830507 2.160009 4.240732 1.095352 2.754783 2.157577 3.404541 3.511456 2.979848 2.771520 4.282658 3.853408 5.899127 4.411967 6.954055 2.516591 3.066845 4.754219 4.351729 1.756877 0.000000 7.870324 6.487800 7.392616 8.430483 5.743922 4.226302 2.762530 5.132956 2.158080 4.667734 1.097006 4.987417 5.771934 4.502183 2.160255 6.576989 5.484883 7.222210 6.438145 8.455693 2.540984 3.099687 5.310035 4.922856 3.060971 2.505977 0.000000 8.899371 6.522148 7.157538 8.613157 5.011515 4.233878 2.762735 5.146599 2.158898 5.109418 1.096746 4.530041 6.098738 5.393495 2.160418 7.146758 6.547801 7.514135 7.327106 8.358160 3.085228 2.550888 5.019602 5.239426 2.507736 3.061340 1.756725 0.000000 4.863258 3.562468 3.702505 4.275068 2.814517 2.787084 4.066370 3.743047 4.260097 2.158304 5.788048 2.457337 1.083366 3.393746 6.456372 2.133379 3.868917 3.925882 3.370334 4.096245 4.701720 4.735072 4.467211 4.433214 4.017053 3.961391 6.247316 6.283360 0.000000 4.860608 3.866107 5.120354 5.199153 5.278959 2.731490 2.801522 3.095768 3.477740 2.163031 4.342172 4.146870 3.393663 1.083369 5.440532 3.869139 2.129712 3.953607 3.370707 5.728945 2.168474 3.736992 3.983881 2.518469 4.336733 3.082224 3.956042 4.994878 4.303930 0.000000 9.281045 8.535990 9.240064 10.468535 6.782042 6.073273 4.716292 7.233797 3.501207 6.466006 2.181465 6.373579 7.252083 6.509395 1.094378 7.986663 7.311603 9.358543 8.001307 10.341971 4.875738 4.885416 7.319258 7.232666 3.776612 3.776878 2.502962 2.504098 7.533888 6.199120 0.000000 8.718867 7.826624 8.336579 9.689034 5.466124 5.315583 4.232634 6.660385 2.812912 5.722356 2.178420 5.265988 6.263225 6.106162 1.095219 7.075672 6.934127 8.717159 7.369365 9.420811 4.760364 4.426591 6.756761 6.908588 2.588157 3.133538 3.077766 2.522892 6.343234 6.060711 1.768439 0.000000 7.656414 7.796683 8.539264 9.524542 6.147151 5.308283 4.231807 6.648896 2.811197 5.327455 2.178806 5.665256 5.941323 5.328590 1.095315 6.493629 5.932265 8.463930 6.478182 9.506570 4.424521 4.765772 6.975971 6.669497 3.128931 2.588124 2.524025 3.078124 6.305180 5.231131 1.768549 1.768010 0.000000 2.873288 5.152627 5.495156 5.051458 5.252269 4.717458 5.842280 5.539152 5.832801 3.408772 7.245821 4.830194 2.154262 3.868653 7.680571 1.082665 3.404097 4.873159 2.152524 5.397812 6.173588 6.734145 6.477445 5.892279 5.799800 5.120984 7.510034 7.989248 2.455128 4.951779 8.737160 7.697783 7.193538 0.000000 2.871513 5.365861 6.532797 5.853255 6.890792 4.683230 5.043473 5.123176 5.287176 3.410632 6.152064 5.869805 3.868564 2.152406 6.847925 3.402909 1.082797 4.895242 2.154621 6.719413 4.551341 6.072773 6.152898 4.627501 6.023321 4.474801 5.747102 7.020245 4.951690 2.452577 7.615818 7.464953 6.272981 4.297998 0.000000 5.324041 2.134020 3.238302 2.153660 5.580414 3.677668 4.807105 2.850487 5.964258 3.267871 7.151871 4.640140 3.767950 3.172965 8.376080 4.153230 3.616242 1.078745 4.071949 3.160309 4.571245 5.346516 3.748433 2.587603 6.429988 5.790898 6.991918 7.528638 4.339894 3.384165 9.230794 8.753518 8.292250 4.919469 4.102390 0.000000 7.792446 3.135828 2.101259 2.155267 5.037306 5.195250 6.660962 4.478510 7.708757 5.369672 9.098624 4.912280 5.080219 6.263551 10.219496 5.757331 6.830547 3.144117 6.590593 1.079427 7.064298 6.775507 4.698816 5.183299 7.577385 7.825018 9.397330 9.191455 4.675474 6.776296 11.183309 10.162805 10.349048 5.909742 7.677567 4.173733 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3038148 0.2609942 0.1615600 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= 1.10D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.37D-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= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31833357200 -1261.31833357 1 1.256657520948e+03 -6.205437161076e+03 2.061227055947e+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. 11447 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= 1.82D+02 5.05D+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= 4.03D+01 1.44D+00. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 5.26D-01 5.47D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 2.27D-03 3.26D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 6.55D-06 2.15D-04. 100 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.24D-08 8.82D-06. 35 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.70D-11 2.98D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 2.13D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 693 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.732 -34.825 285.228 -14.702 -27.010 262.275 299.490 -46.806 312.102 -18.652 -38.616 316.474 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69895.400S Tue Jul 27 16:07:36 2021 1.64686166e+00 8.64704460e-01 -2.57251557e+00 2.79731882e+02 -3.48249593e+01 2.85227875e+02 -1.47022756e+01 -2.70103366e+01 2.62274620e+02 -3.9459 0.0013 0.0017 0.0019 10.3258 11.6600 22.8463 33.3368 43.7814 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 22.1204 33.3224 43.3540 50.1654 58.5197 63.9315 98.2948 109.1874 123.7021 137.0565 168.4260 183.7952 212.9060 235.7182 254.5088 269.0639 324.4167 328.9133 360.1600 385.3113 415.8547 426.5304 447.4022 454.4546 531.0744 536.4199 641.5893 643.8707 655.4148 672.4101 690.9290 733.9489 747.7335 751.0333 767.2598 801.6344 840.1037 844.4353 865.5649 869.0166 903.0163 909.9663 945.6749 953.3386 969.8746 993.1193 999.6372 1013.2362 1027.4809 1039.7346 1053.1709 1071.7643 1077.2091 1100.4337 1137.4952 1142.3951 1146.2449 1165.2204 1187.2609 1225.1881 1227.4125 1229.3240 1274.5185 1290.2773 1300.2338 1315.8186 1327.7101 1339.9887 1342.8396 1360.6417 1364.6595 1385.8566 1398.1315 1407.7986 1413.6259 1433.2918 1473.1018 1474.7851 1482.9748 1485.5528 1486.4583 1495.4542 1504.4661 1524.9005 1532.1368 1613.1104 1631.5462 2342.2282 3003.2627 3012.0098 3018.1485 3027.0150 3039.1301 3054.3329 3073.2871 3077.3549 3083.9781 3092.3423 3150.3230 3187.0980 3188.2231 3203.2290 3204.4989 3247.6515 3256.9519 6.7527 4.7993 3.9810 5.5769 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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/CONF21/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 CONF21 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 1626.2785853745 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 -0.0416720746 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.488364 0.000000 7.273280 1.360423 0.000000 6.257817 2.190108 2.258219 0.000000 7.516911 3.814711 3.540917 5.357567 0.000000 6.086009 2.526042 3.274662 4.443753 2.622053 0.000000 6.867202 3.844484 4.643547 5.878938 3.398331 1.560887 0.000000 6.714931 1.451895 2.454826 3.604206 3.466015 1.564136 2.519071 0.000000 6.858647 5.112535 5.803717 7.002122 3.710695 2.601651 1.529333 3.927254 0.000000 4.553146 2.944060 3.822148 4.249371 3.493700 1.534631 2.582035 2.530109 3.113892 0.000000 7.979252 6.376060 7.116187 8.353936 5.007760 3.957509 2.540599 5.054792 1.531930 4.526313 0.000000 6.783685 3.025600 3.147728 4.777517 1.152660 1.470145 2.438122 2.467609 3.021619 2.475007 4.412244 0.000000 4.024242 3.459920 3.976593 4.196498 3.505919 2.565050 3.760583 3.520844 3.993742 1.395399 5.482298 2.823183 0.000000 4.022334 3.636596 4.774090 4.742288 4.840584 2.531560 3.048731 3.149876 3.546353 1.399613 4.678294 3.768598 2.403280 0.000000 8.374869 7.651851 8.325600 9.530758 5.816723 5.148541 3.908347 6.413988 2.547156 5.481698 1.529902 5.401881 6.198729 5.629308 0.000000 2.729908 4.452425 5.013187 4.656327 4.838635 3.848152 4.915640 4.676478 4.999321 2.429367 6.395420 4.214840 1.394331 2.785995 6.950457 0.000000 2.730910 4.589854 5.669332 5.156196 5.883285 3.823009 4.387824 4.398930 4.644500 2.429693 5.713287 4.901208 2.785768 1.390914 6.441861 2.422415 0.000000 5.829878 1.347269 2.211634 1.324119 4.919107 3.444939 4.764382 2.524301 5.954868 3.289835 7.232250 4.111619 3.617057 3.632804 8.462878 4.219125 4.231122 0.000000 1.765649 4.921084 5.756027 5.104925 5.864957 4.320632 5.151242 5.016930 5.256875 2.787498 6.480706 5.061952 2.396863 2.397064 7.047335 1.387966 1.391493 4.482066 0.000000 7.098480 2.094808 1.320956 1.362236 4.576528 4.288185 5.747756 3.491070 6.857705 4.448749 8.227281 4.231683 4.336079 5.267822 9.394599 5.075499 5.895822 2.102207 5.796923 0.000000 6.749202 4.029589 5.057684 5.990245 4.411705 2.158573 1.093273 2.675354 2.162098 2.831030 2.770970 3.370619 4.178091 2.782256 4.198620 5.157110 4.096380 4.753081 5.106585 6.071628 0.000000 7.913556 4.074157 4.696132 6.232586 3.392954 2.162438 1.094510 2.693605 2.163610 3.500178 2.780204 2.635323 4.605395 4.060962 4.205088 5.852986 5.428574 5.174972 6.178144 5.922800 1.754216 0.000000 7.789072 2.071597 2.624859 4.215744 3.462909 2.193055 2.754748 1.089510 4.202087 3.478528 5.162089 2.674659 4.421256 4.154988 6.573805 5.660921 5.450893 3.300505 6.075971 3.832056 3.022574 2.473072 0.000000 6.591262 2.062525 3.299026 3.928286 4.462240 2.164145 2.691696 1.089321 4.133636 2.781396 5.080411 3.392424 3.967462 2.881828 6.492363 4.931881 4.099520 2.668851 4.968143 4.136726 2.386023 2.980517 1.772250 0.000000 7.230346 5.311620 5.760847 7.159479 3.061279 2.842796 2.161788 4.258964 1.096139 3.450831 2.157337 2.690527 4.025452 4.207519 2.770060 5.113828 5.257219 6.254385 5.629888 6.836126 3.066894 2.512870 4.429499 4.708807 0.000000 5.918823 5.267975 6.049321 6.937557 4.153458 2.830507 2.160009 4.240732 1.095352 2.754783 2.157577 3.404541 3.511456 2.979848 2.771520 4.282658 3.853408 5.899127 4.411967 6.954055 2.516591 3.066845 4.754219 4.351729 1.756877 0.000000 7.870324 6.487800 7.392616 8.430483 5.743922 4.226302 2.762530 5.132956 2.158080 4.667734 1.097006 4.987417 5.771934 4.502183 2.160255 6.576989 5.484883 7.222210 6.438145 8.455693 2.540984 3.099687 5.310035 4.922856 3.060971 2.505977 0.000000 8.899371 6.522148 7.157538 8.613157 5.011515 4.233878 2.762735 5.146599 2.158898 5.109418 1.096746 4.530041 6.098738 5.393495 2.160418 7.146758 6.547801 7.514135 7.327106 8.358160 3.085228 2.550888 5.019602 5.239426 2.507736 3.061340 1.756725 0.000000 4.863258 3.562468 3.702505 4.275068 2.814517 2.787084 4.066370 3.743047 4.260097 2.158304 5.788048 2.457337 1.083366 3.393746 6.456372 2.133379 3.868917 3.925882 3.370334 4.096245 4.701720 4.735072 4.467211 4.433214 4.017053 3.961391 6.247316 6.283360 0.000000 4.860608 3.866107 5.120354 5.199153 5.278959 2.731490 2.801522 3.095768 3.477740 2.163031 4.342172 4.146870 3.393663 1.083369 5.440532 3.869139 2.129712 3.953607 3.370707 5.728945 2.168474 3.736992 3.983881 2.518469 4.336733 3.082224 3.956042 4.994878 4.303930 0.000000 9.281045 8.535990 9.240064 10.468535 6.782042 6.073273 4.716292 7.233797 3.501207 6.466006 2.181465 6.373579 7.252083 6.509395 1.094378 7.986663 7.311603 9.358543 8.001307 10.341971 4.875738 4.885416 7.319258 7.232666 3.776612 3.776878 2.502962 2.504098 7.533888 6.199120 0.000000 8.718867 7.826624 8.336579 9.689034 5.466124 5.315583 4.232634 6.660385 2.812912 5.722356 2.178420 5.265988 6.263225 6.106162 1.095219 7.075672 6.934127 8.717159 7.369365 9.420811 4.760364 4.426591 6.756761 6.908588 2.588157 3.133538 3.077766 2.522892 6.343234 6.060711 1.768439 0.000000 7.656414 7.796683 8.539264 9.524542 6.147151 5.308283 4.231807 6.648896 2.811197 5.327455 2.178806 5.665256 5.941323 5.328590 1.095315 6.493629 5.932265 8.463930 6.478182 9.506570 4.424521 4.765772 6.975971 6.669497 3.128931 2.588124 2.524025 3.078124 6.305180 5.231131 1.768549 1.768010 0.000000 2.873288 5.152627 5.495156 5.051458 5.252269 4.717458 5.842280 5.539152 5.832801 3.408772 7.245821 4.830194 2.154262 3.868653 7.680571 1.082665 3.404097 4.873159 2.152524 5.397812 6.173588 6.734145 6.477445 5.892279 5.799800 5.120984 7.510034 7.989248 2.455128 4.951779 8.737160 7.697783 7.193538 0.000000 2.871513 5.365861 6.532797 5.853255 6.890792 4.683230 5.043473 5.123176 5.287176 3.410632 6.152064 5.869805 3.868564 2.152406 6.847925 3.402909 1.082797 4.895242 2.154621 6.719413 4.551341 6.072773 6.152898 4.627501 6.023321 4.474801 5.747102 7.020245 4.951690 2.452577 7.615818 7.464953 6.272981 4.297998 0.000000 5.324041 2.134020 3.238302 2.153660 5.580414 3.677668 4.807105 2.850487 5.964258 3.267871 7.151871 4.640140 3.767950 3.172965 8.376080 4.153230 3.616242 1.078745 4.071949 3.160309 4.571245 5.346516 3.748433 2.587603 6.429988 5.790898 6.991918 7.528638 4.339894 3.384165 9.230794 8.753518 8.292250 4.919469 4.102390 0.000000 7.792446 3.135828 2.101259 2.155267 5.037306 5.195250 6.660962 4.478510 7.708757 5.369672 9.098624 4.912280 5.080219 6.263551 10.219496 5.757331 6.830547 3.144117 6.590593 1.079427 7.064298 6.775507 4.698816 5.183299 7.577385 7.825018 9.397330 9.191455 4.675474 6.776296 11.183309 10.162805 10.349048 5.909742 7.677567 4.173733 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3038148 0.2609942 0.1615600 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= 1.10D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.37D-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= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31833357199 -1261.31833357 1 1.256657520364e+03 -6.205437161770e+03 2.061227057225e+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. PT697.700S Tue Jul 27 16:08:23 2021 GINC-DEPAZ09 PAULAPLA 27-Jul-2021 0 Wavefunction myclobutanilCONF21 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3183336 RMSD=2.108e-09 Dipole=1.4400946,1.2428477,-2.5414883 Quadrupole=-2.9748857,-6.9149559,9.8898416,0.9630072,-8.6846603,4.7296413 PG=C01 [X(C15H17Cl1N4)] 0 -3.0384779146 3.5232308018 0.408082281 0 -0.7590715554 -2.4327741251 -0.7874003573 0 -0.8918171116 -3.4208073905 0.1382989939 0 -2.9189862057 -2.6657506084 -0.5097962701 0 1.7321815422 -2.0415301027 2.0748730525 0 1.1324355274 -0.8680102848 -0.1919126122 0 2.4877110792 -0.3740221697 -0.7882103422 0 0.5449944783 -1.9291519515 -1.1795421733 0 3.1991130146 0.69480702 0.0426759414 0 0.1153888582 0.2638992966 0.0068031469 0 4.5122573296 1.1495279839 -0.6020636436 0 1.4382953513 -1.5283026826 1.0855024809 0 -0.6163496907 0.4052414583 1.1865150142 0 -0.1443518232 1.1417163032 -1.0519166458 0 5.2321006464 2.2188968328 0.2218763038 0 -1.5822424798 1.4019168639 1.3201150299 0 -1.1042788926 2.1416497648 -0.9365283093 0 -1.9783849172 -1.992470319 -1.1541979742 0 -1.8150444134 2.2595211432 0.2539223214 0 -2.2023147335 -3.5244342045 0.267847879 0 2.2858783088 0.007585404 -1.7926433553 0 3.1367596682 -1.2469033477 -0.9097321897 0 1.2259496623 -2.774658741 -1.2714668439 0 0.4369525164 -1.4564141377 -2.1549739712 0 3.405474519 0.306813217 1.0468650131 0 2.5404048649 1.5604618161 0.1712872046 0 4.3058763182 1.5378691064 -1.6070610902 0 5.1707672919 0.282476159 -0.7341142525 0 -0.4494121398 -0.2640756295 2.021875985 0 0.3976151663 1.0560758424 -1.9860605402 0 6.1653104658 2.5305981724 -0.257315861 0 5.4787892731 1.846084267 1.2217063257 0 4.6064886465 3.1095034403 0.3449381639 0 -2.1433532988 1.4995161022 2.2408710189 0 -1.2950218807 2.816656983 -1.7614110664 0 -2.1222845364 -1.1999415125 -1.8717512638 0 -2.6538055789 -4.241774212 0.9362347329 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/CONF21/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 CONF21 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 1626.2785853745 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 -0.0416720746 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.488364 0.000000 7.273280 1.360423 0.000000 6.257817 2.190108 2.258219 0.000000 7.516911 3.814711 3.540917 5.357567 0.000000 6.086009 2.526042 3.274662 4.443753 2.622053 0.000000 6.867202 3.844484 4.643547 5.878938 3.398331 1.560887 0.000000 6.714931 1.451895 2.454826 3.604206 3.466015 1.564136 2.519071 0.000000 6.858647 5.112535 5.803717 7.002122 3.710695 2.601651 1.529333 3.927254 0.000000 4.553146 2.944060 3.822148 4.249371 3.493700 1.534631 2.582035 2.530109 3.113892 0.000000 7.979252 6.376060 7.116187 8.353936 5.007760 3.957509 2.540599 5.054792 1.531930 4.526313 0.000000 6.783685 3.025600 3.147728 4.777517 1.152660 1.470145 2.438122 2.467609 3.021619 2.475007 4.412244 0.000000 4.024242 3.459920 3.976593 4.196498 3.505919 2.565050 3.760583 3.520844 3.993742 1.395399 5.482298 2.823183 0.000000 4.022334 3.636596 4.774090 4.742288 4.840584 2.531560 3.048731 3.149876 3.546353 1.399613 4.678294 3.768598 2.403280 0.000000 8.374869 7.651851 8.325600 9.530758 5.816723 5.148541 3.908347 6.413988 2.547156 5.481698 1.529902 5.401881 6.198729 5.629308 0.000000 2.729908 4.452425 5.013187 4.656327 4.838635 3.848152 4.915640 4.676478 4.999321 2.429367 6.395420 4.214840 1.394331 2.785995 6.950457 0.000000 2.730910 4.589854 5.669332 5.156196 5.883285 3.823009 4.387824 4.398930 4.644500 2.429693 5.713287 4.901208 2.785768 1.390914 6.441861 2.422415 0.000000 5.829878 1.347269 2.211634 1.324119 4.919107 3.444939 4.764382 2.524301 5.954868 3.289835 7.232250 4.111619 3.617057 3.632804 8.462878 4.219125 4.231122 0.000000 1.765649 4.921084 5.756027 5.104925 5.864957 4.320632 5.151242 5.016930 5.256875 2.787498 6.480706 5.061952 2.396863 2.397064 7.047335 1.387966 1.391493 4.482066 0.000000 7.098480 2.094808 1.320956 1.362236 4.576528 4.288185 5.747756 3.491070 6.857705 4.448749 8.227281 4.231683 4.336079 5.267822 9.394599 5.075499 5.895822 2.102207 5.796923 0.000000 6.749202 4.029589 5.057684 5.990245 4.411705 2.158573 1.093273 2.675354 2.162098 2.831030 2.770970 3.370619 4.178091 2.782256 4.198620 5.157110 4.096380 4.753081 5.106585 6.071628 0.000000 7.913556 4.074157 4.696132 6.232586 3.392954 2.162438 1.094510 2.693605 2.163610 3.500178 2.780204 2.635323 4.605395 4.060962 4.205088 5.852986 5.428574 5.174972 6.178144 5.922800 1.754216 0.000000 7.789072 2.071597 2.624859 4.215744 3.462909 2.193055 2.754748 1.089510 4.202087 3.478528 5.162089 2.674659 4.421256 4.154988 6.573805 5.660921 5.450893 3.300505 6.075971 3.832056 3.022574 2.473072 0.000000 6.591262 2.062525 3.299026 3.928286 4.462240 2.164145 2.691696 1.089321 4.133636 2.781396 5.080411 3.392424 3.967462 2.881828 6.492363 4.931881 4.099520 2.668851 4.968143 4.136726 2.386023 2.980517 1.772250 0.000000 7.230346 5.311620 5.760847 7.159479 3.061279 2.842796 2.161788 4.258964 1.096139 3.450831 2.157337 2.690527 4.025452 4.207519 2.770060 5.113828 5.257219 6.254385 5.629888 6.836126 3.066894 2.512870 4.429499 4.708807 0.000000 5.918823 5.267975 6.049321 6.937557 4.153458 2.830507 2.160009 4.240732 1.095352 2.754783 2.157577 3.404541 3.511456 2.979848 2.771520 4.282658 3.853408 5.899127 4.411967 6.954055 2.516591 3.066845 4.754219 4.351729 1.756877 0.000000 7.870324 6.487800 7.392616 8.430483 5.743922 4.226302 2.762530 5.132956 2.158080 4.667734 1.097006 4.987417 5.771934 4.502183 2.160255 6.576989 5.484883 7.222210 6.438145 8.455693 2.540984 3.099687 5.310035 4.922856 3.060971 2.505977 0.000000 8.899371 6.522148 7.157538 8.613157 5.011515 4.233878 2.762735 5.146599 2.158898 5.109418 1.096746 4.530041 6.098738 5.393495 2.160418 7.146758 6.547801 7.514135 7.327106 8.358160 3.085228 2.550888 5.019602 5.239426 2.507736 3.061340 1.756725 0.000000 4.863258 3.562468 3.702505 4.275068 2.814517 2.787084 4.066370 3.743047 4.260097 2.158304 5.788048 2.457337 1.083366 3.393746 6.456372 2.133379 3.868917 3.925882 3.370334 4.096245 4.701720 4.735072 4.467211 4.433214 4.017053 3.961391 6.247316 6.283360 0.000000 4.860608 3.866107 5.120354 5.199153 5.278959 2.731490 2.801522 3.095768 3.477740 2.163031 4.342172 4.146870 3.393663 1.083369 5.440532 3.869139 2.129712 3.953607 3.370707 5.728945 2.168474 3.736992 3.983881 2.518469 4.336733 3.082224 3.956042 4.994878 4.303930 0.000000 9.281045 8.535990 9.240064 10.468535 6.782042 6.073273 4.716292 7.233797 3.501207 6.466006 2.181465 6.373579 7.252083 6.509395 1.094378 7.986663 7.311603 9.358543 8.001307 10.341971 4.875738 4.885416 7.319258 7.232666 3.776612 3.776878 2.502962 2.504098 7.533888 6.199120 0.000000 8.718867 7.826624 8.336579 9.689034 5.466124 5.315583 4.232634 6.660385 2.812912 5.722356 2.178420 5.265988 6.263225 6.106162 1.095219 7.075672 6.934127 8.717159 7.369365 9.420811 4.760364 4.426591 6.756761 6.908588 2.588157 3.133538 3.077766 2.522892 6.343234 6.060711 1.768439 0.000000 7.656414 7.796683 8.539264 9.524542 6.147151 5.308283 4.231807 6.648896 2.811197 5.327455 2.178806 5.665256 5.941323 5.328590 1.095315 6.493629 5.932265 8.463930 6.478182 9.506570 4.424521 4.765772 6.975971 6.669497 3.128931 2.588124 2.524025 3.078124 6.305180 5.231131 1.768549 1.768010 0.000000 2.873288 5.152627 5.495156 5.051458 5.252269 4.717458 5.842280 5.539152 5.832801 3.408772 7.245821 4.830194 2.154262 3.868653 7.680571 1.082665 3.404097 4.873159 2.152524 5.397812 6.173588 6.734145 6.477445 5.892279 5.799800 5.120984 7.510034 7.989248 2.455128 4.951779 8.737160 7.697783 7.193538 0.000000 2.871513 5.365861 6.532797 5.853255 6.890792 4.683230 5.043473 5.123176 5.287176 3.410632 6.152064 5.869805 3.868564 2.152406 6.847925 3.402909 1.082797 4.895242 2.154621 6.719413 4.551341 6.072773 6.152898 4.627501 6.023321 4.474801 5.747102 7.020245 4.951690 2.452577 7.615818 7.464953 6.272981 4.297998 0.000000 5.324041 2.134020 3.238302 2.153660 5.580414 3.677668 4.807105 2.850487 5.964258 3.267871 7.151871 4.640140 3.767950 3.172965 8.376080 4.153230 3.616242 1.078745 4.071949 3.160309 4.571245 5.346516 3.748433 2.587603 6.429988 5.790898 6.991918 7.528638 4.339894 3.384165 9.230794 8.753518 8.292250 4.919469 4.102390 0.000000 7.792446 3.135828 2.101259 2.155267 5.037306 5.195250 6.660962 4.478510 7.708757 5.369672 9.098624 4.912280 5.080219 6.263551 10.219496 5.757331 6.830547 3.144117 6.590593 1.079427 7.064298 6.775507 4.698816 5.183299 7.577385 7.825018 9.397330 9.191455 4.675474 6.776296 11.183309 10.162805 10.349048 5.909742 7.677567 4.173733 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3038148 0.2609942 0.1615600 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= 1.10D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.37D-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= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31833357199 -1261.31833357 1 1.256657520364e+03 -6.205437161770e+03 2.061227057225e+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 5.1101 242.63 0.0053 0.000 75 77 -0.30921 75 78 -0.22677 76 77 -0.40127 76 78 0.42786 -1261.13054038 2 Singlet-A 5.5641 222.83 0.1939 0.000 75 77 -0.20840 75 78 0.13992 76 77 0.50814 76 78 0.40298 3 Singlet-A 5.8980 210.21 0.0028 0.000 74 77 0.68067 75 77 -0.14463 76 79 0.10760 4 Singlet-A 5.9193 209.46 0.0128 0.000 74 77 -0.11676 75 78 0.12579 76 79 0.67207 5 Singlet-A 6.0315 205.56 0.0027 0.000 74 78 0.67985 75 78 -0.17230 6 Singlet-A 6.0506 204.91 0.0005 0.000 76 80 0.52519 76 81 0.41502 76 82 -0.10839 7 Singlet-A 6.2336 198.90 0.0431 0.000 73 77 -0.28253 73 79 0.52365 75 77 0.22107 75 78 0.10988 75 79 -0.14321 76 78 0.15542 8 Singlet-A 6.2708 197.72 0.2450 0.000 73 77 0.12097 73 79 -0.30399 75 77 0.42549 75 78 0.19212 76 77 -0.12725 76 78 0.30595 76 82 0.10983 9 Singlet-A 6.3498 195.26 0.0138 0.000 76 80 -0.39512 76 81 0.54227 76 82 0.10167 76 83 -0.12021 10 Singlet-A 6.3786 194.38 0.3154 0.000 72 77 0.11785 74 78 0.11677 74 79 0.14471 75 77 -0.15492 75 78 0.41174 75 79 0.39766 76 77 -0.16992 76 79 -0.10603 76 82 0.15963 PT32298.700S Tue Jul 27 16:42:08 2021 GINC-DEPAZ09 PAULAPLA 27-Jul-2021 0 Electronic spectrum myclobutanil CONF21 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3183336 RMSD=3.843e-09 PG=C01[X(C15H17Cl1N4)] 0 -3.0384779146 3.5232308018 0.408082281 0 -0.7590715554 -2.4327741251 -0.7874003573 0 -0.8918171116 -3.4208073905 0.1382989939 0 -2.9189862057 -2.6657506084 -0.5097962701 0 1.7321815422 -2.0415301027 2.0748730525 0 1.1324355274 -0.8680102848 -0.1919126122 0 2.4877110792 -0.3740221697 -0.7882103422 0 0.5449944783 -1.9291519515 -1.1795421733 0 3.1991130146 0.69480702 0.0426759414 0 0.1153888582 0.2638992966 0.0068031469 0 4.5122573296 1.1495279839 -0.6020636436 0 1.4382953513 -1.5283026826 1.0855024809 0 -0.6163496907 0.4052414583 1.1865150142 0 -0.1443518232 1.1417163032 -1.0519166458 0 5.2321006464 2.2188968328 0.2218763038 0 -1.5822424798 1.4019168639 1.3201150299 0 -1.1042788926 2.1416497648 -0.9365283093 0 -1.9783849172 -1.992470319 -1.1541979742 0 -1.8150444134 2.2595211432 0.2539223214 0 -2.2023147335 -3.5244342045 0.267847879 0 2.2858783088 0.007585404 -1.7926433553 0 3.1367596682 -1.2469033477 -0.9097321897 0 1.2259496623 -2.774658741 -1.2714668439 0 0.4369525164 -1.4564141377 -2.1549739712 0 3.405474519 0.306813217 1.0468650131 0 2.5404048649 1.5604618161 0.1712872046 0 4.3058763182 1.5378691064 -1.6070610902 0 5.1707672919 0.282476159 -0.7341142525 0 -0.4494121398 -0.2640756295 2.021875985 0 0.3976151663 1.0560758424 -1.9860605402 0 6.1653104658 2.5305981724 -0.257315861 0 5.4787892731 1.846084267 1.2217063257 0 4.6064886465 3.1095034403 0.3449381639 0 -2.1433532988 1.4995161022 2.2408710189 0 -1.2950218807 2.816656983 -1.7614110664 0 -2.1222845364 -1.1999415125 -1.8717512638 0 -2.6538055789 -4.241774212 0.9362347329 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/CONF21/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 CONF21 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 1626.2785853745 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 -0.0416720746 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.488364 0.000000 7.273280 1.360423 0.000000 6.257817 2.190108 2.258219 0.000000 7.516911 3.814711 3.540917 5.357567 0.000000 6.086009 2.526042 3.274662 4.443753 2.622053 0.000000 6.867202 3.844484 4.643547 5.878938 3.398331 1.560887 0.000000 6.714931 1.451895 2.454826 3.604206 3.466015 1.564136 2.519071 0.000000 6.858647 5.112535 5.803717 7.002122 3.710695 2.601651 1.529333 3.927254 0.000000 4.553146 2.944060 3.822148 4.249371 3.493700 1.534631 2.582035 2.530109 3.113892 0.000000 7.979252 6.376060 7.116187 8.353936 5.007760 3.957509 2.540599 5.054792 1.531930 4.526313 0.000000 6.783685 3.025600 3.147728 4.777517 1.152660 1.470145 2.438122 2.467609 3.021619 2.475007 4.412244 0.000000 4.024242 3.459920 3.976593 4.196498 3.505919 2.565050 3.760583 3.520844 3.993742 1.395399 5.482298 2.823183 0.000000 4.022334 3.636596 4.774090 4.742288 4.840584 2.531560 3.048731 3.149876 3.546353 1.399613 4.678294 3.768598 2.403280 0.000000 8.374869 7.651851 8.325600 9.530758 5.816723 5.148541 3.908347 6.413988 2.547156 5.481698 1.529902 5.401881 6.198729 5.629308 0.000000 2.729908 4.452425 5.013187 4.656327 4.838635 3.848152 4.915640 4.676478 4.999321 2.429367 6.395420 4.214840 1.394331 2.785995 6.950457 0.000000 2.730910 4.589854 5.669332 5.156196 5.883285 3.823009 4.387824 4.398930 4.644500 2.429693 5.713287 4.901208 2.785768 1.390914 6.441861 2.422415 0.000000 5.829878 1.347269 2.211634 1.324119 4.919107 3.444939 4.764382 2.524301 5.954868 3.289835 7.232250 4.111619 3.617057 3.632804 8.462878 4.219125 4.231122 0.000000 1.765649 4.921084 5.756027 5.104925 5.864957 4.320632 5.151242 5.016930 5.256875 2.787498 6.480706 5.061952 2.396863 2.397064 7.047335 1.387966 1.391493 4.482066 0.000000 7.098480 2.094808 1.320956 1.362236 4.576528 4.288185 5.747756 3.491070 6.857705 4.448749 8.227281 4.231683 4.336079 5.267822 9.394599 5.075499 5.895822 2.102207 5.796923 0.000000 6.749202 4.029589 5.057684 5.990245 4.411705 2.158573 1.093273 2.675354 2.162098 2.831030 2.770970 3.370619 4.178091 2.782256 4.198620 5.157110 4.096380 4.753081 5.106585 6.071628 0.000000 7.913556 4.074157 4.696132 6.232586 3.392954 2.162438 1.094510 2.693605 2.163610 3.500178 2.780204 2.635323 4.605395 4.060962 4.205088 5.852986 5.428574 5.174972 6.178144 5.922800 1.754216 0.000000 7.789072 2.071597 2.624859 4.215744 3.462909 2.193055 2.754748 1.089510 4.202087 3.478528 5.162089 2.674659 4.421256 4.154988 6.573805 5.660921 5.450893 3.300505 6.075971 3.832056 3.022574 2.473072 0.000000 6.591262 2.062525 3.299026 3.928286 4.462240 2.164145 2.691696 1.089321 4.133636 2.781396 5.080411 3.392424 3.967462 2.881828 6.492363 4.931881 4.099520 2.668851 4.968143 4.136726 2.386023 2.980517 1.772250 0.000000 7.230346 5.311620 5.760847 7.159479 3.061279 2.842796 2.161788 4.258964 1.096139 3.450831 2.157337 2.690527 4.025452 4.207519 2.770060 5.113828 5.257219 6.254385 5.629888 6.836126 3.066894 2.512870 4.429499 4.708807 0.000000 5.918823 5.267975 6.049321 6.937557 4.153458 2.830507 2.160009 4.240732 1.095352 2.754783 2.157577 3.404541 3.511456 2.979848 2.771520 4.282658 3.853408 5.899127 4.411967 6.954055 2.516591 3.066845 4.754219 4.351729 1.756877 0.000000 7.870324 6.487800 7.392616 8.430483 5.743922 4.226302 2.762530 5.132956 2.158080 4.667734 1.097006 4.987417 5.771934 4.502183 2.160255 6.576989 5.484883 7.222210 6.438145 8.455693 2.540984 3.099687 5.310035 4.922856 3.060971 2.505977 0.000000 8.899371 6.522148 7.157538 8.613157 5.011515 4.233878 2.762735 5.146599 2.158898 5.109418 1.096746 4.530041 6.098738 5.393495 2.160418 7.146758 6.547801 7.514135 7.327106 8.358160 3.085228 2.550888 5.019602 5.239426 2.507736 3.061340 1.756725 0.000000 4.863258 3.562468 3.702505 4.275068 2.814517 2.787084 4.066370 3.743047 4.260097 2.158304 5.788048 2.457337 1.083366 3.393746 6.456372 2.133379 3.868917 3.925882 3.370334 4.096245 4.701720 4.735072 4.467211 4.433214 4.017053 3.961391 6.247316 6.283360 0.000000 4.860608 3.866107 5.120354 5.199153 5.278959 2.731490 2.801522 3.095768 3.477740 2.163031 4.342172 4.146870 3.393663 1.083369 5.440532 3.869139 2.129712 3.953607 3.370707 5.728945 2.168474 3.736992 3.983881 2.518469 4.336733 3.082224 3.956042 4.994878 4.303930 0.000000 9.281045 8.535990 9.240064 10.468535 6.782042 6.073273 4.716292 7.233797 3.501207 6.466006 2.181465 6.373579 7.252083 6.509395 1.094378 7.986663 7.311603 9.358543 8.001307 10.341971 4.875738 4.885416 7.319258 7.232666 3.776612 3.776878 2.502962 2.504098 7.533888 6.199120 0.000000 8.718867 7.826624 8.336579 9.689034 5.466124 5.315583 4.232634 6.660385 2.812912 5.722356 2.178420 5.265988 6.263225 6.106162 1.095219 7.075672 6.934127 8.717159 7.369365 9.420811 4.760364 4.426591 6.756761 6.908588 2.588157 3.133538 3.077766 2.522892 6.343234 6.060711 1.768439 0.000000 7.656414 7.796683 8.539264 9.524542 6.147151 5.308283 4.231807 6.648896 2.811197 5.327455 2.178806 5.665256 5.941323 5.328590 1.095315 6.493629 5.932265 8.463930 6.478182 9.506570 4.424521 4.765772 6.975971 6.669497 3.128931 2.588124 2.524025 3.078124 6.305180 5.231131 1.768549 1.768010 0.000000 2.873288 5.152627 5.495156 5.051458 5.252269 4.717458 5.842280 5.539152 5.832801 3.408772 7.245821 4.830194 2.154262 3.868653 7.680571 1.082665 3.404097 4.873159 2.152524 5.397812 6.173588 6.734145 6.477445 5.892279 5.799800 5.120984 7.510034 7.989248 2.455128 4.951779 8.737160 7.697783 7.193538 0.000000 2.871513 5.365861 6.532797 5.853255 6.890792 4.683230 5.043473 5.123176 5.287176 3.410632 6.152064 5.869805 3.868564 2.152406 6.847925 3.402909 1.082797 4.895242 2.154621 6.719413 4.551341 6.072773 6.152898 4.627501 6.023321 4.474801 5.747102 7.020245 4.951690 2.452577 7.615818 7.464953 6.272981 4.297998 0.000000 5.324041 2.134020 3.238302 2.153660 5.580414 3.677668 4.807105 2.850487 5.964258 3.267871 7.151871 4.640140 3.767950 3.172965 8.376080 4.153230 3.616242 1.078745 4.071949 3.160309 4.571245 5.346516 3.748433 2.587603 6.429988 5.790898 6.991918 7.528638 4.339894 3.384165 9.230794 8.753518 8.292250 4.919469 4.102390 0.000000 7.792446 3.135828 2.101259 2.155267 5.037306 5.195250 6.660962 4.478510 7.708757 5.369672 9.098624 4.912280 5.080219 6.263551 10.219496 5.757331 6.830547 3.144117 6.590593 1.079427 7.064298 6.775507 4.698816 5.183299 7.577385 7.825018 9.397330 9.191455 4.675474 6.776296 11.183309 10.162805 10.349048 5.909742 7.677567 4.173733 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3038148 0.2609942 0.1615600 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= 1.95D-06 NBF= 941 NBsUse= 936 1.00D-06 EigRej= 9.97D-07 NBFU= 936 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= 1048 1048 1048 1048 1048 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.32293278535 -1261.37618212159 -0.053249336236 -1261.37615792896 0.000024192622 -1261.37644186429 -0.000283935322 -1261.37647535448 -0.000033490199 -1261.37647906675 -0.000003712263 -1261.37647985217 -0.000000785421 -1261.37647989975 -0.000000047583 -1261.37647990703 -0.000000007278 -1261.37647990715 -0.000000000120 -1261.37647990719 -0.000000000040 -1261.37647991 11 1.256403232195e+03 -6.205525199516e+03 2.061511236804e+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. PT27209.600S Tue Jul 27 17:10:32 2021 GINC-DEPAZ09 PAULAPLA 27-Jul-2021 0 Single Point myclobutanil CONF21 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3764799 RMSD=8.080e-09 Dipole=1.4165914,1.2346956,-2.5343286 Quadrupole=-2.8733449,-6.8275663,9.7009113,1.0603659,-8.6081955,4.8081931 PG=C01 [X(C15H17Cl1N4)] 0 -3.0384779146 3.5232308018 0.408082281 0 -0.7590715554 -2.4327741251 -0.7874003573 0 -0.8918171116 -3.4208073905 0.1382989939 0 -2.9189862057 -2.6657506084 -0.5097962701 0 1.7321815422 -2.0415301027 2.0748730525 0 1.1324355274 -0.8680102848 -0.1919126122 0 2.4877110792 -0.3740221697 -0.7882103422 0 0.5449944783 -1.9291519515 -1.1795421733 0 3.1991130146 0.69480702 0.0426759414 0 0.1153888582 0.2638992966 0.0068031469 0 4.5122573296 1.1495279839 -0.6020636436 0 1.4382953513 -1.5283026826 1.0855024809 0 -0.6163496907 0.4052414583 1.1865150142 0 -0.1443518232 1.1417163032 -1.0519166458 0 5.2321006464 2.2188968328 0.2218763038 0 -1.5822424798 1.4019168639 1.3201150299 0 -1.1042788926 2.1416497648 -0.9365283093 0 -1.9783849172 -1.992470319 -1.1541979742 0 -1.8150444134 2.2595211432 0.2539223214 0 -2.2023147335 -3.5244342045 0.267847879 0 2.2858783088 0.007585404 -1.7926433553 0 3.1367596682 -1.2469033477 -0.9097321897 0 1.2259496623 -2.774658741 -1.2714668439 0 0.4369525164 -1.4564141377 -2.1549739712 0 3.405474519 0.306813217 1.0468650131 0 2.5404048649 1.5604618161 0.1712872046 0 4.3058763182 1.5378691064 -1.6070610902 0 5.1707672919 0.282476159 -0.7341142525 0 -0.4494121398 -0.2640756295 2.021875985 0 0.3976151663 1.0560758424 -1.9860605402 0 6.1653104658 2.5305981724 -0.257315861 0 5.4787892731 1.846084267 1.2217063257 0 4.6064886465 3.1095034403 0.3449381639 0 -2.1433532988 1.4995161022 2.2408710189 0 -1.2950218807 2.816656983 -1.7614110664 0 -2.1222845364 -1.1999415125 -1.8717512638 0 -2.6538055789 -4.241774212 0.9362347329