Gaussian 16 GINC-BELVIS4 PAULAPLA Optimization myclobutanil CONF9 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-2588699/Gau-27005.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2588699/" chk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF9/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization myclobutanil CONF9 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 1.3364 1.4365 1.3368 1.3083 1.3094 1.3478 1.1497 1.5451 1.5581 1.5254 1.4652 1.5238 1.0924 1.0902 1.0891 1.0885 1.5247 1.094 1.094 1.3908 1.3921 1.5206 1.0943 1.094 1.3865 1.0811 1.3854 1.0834 1.0919 1.0909 1.0919 1.3841 1.0814 1.3852 1.0814 1.0791 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 122.0617 109.7846 128.0667 102.6067 102.6406 112.6168 112.8882 107.957 108.383 105.7146 108.9858 115.4118 107.9492 108.2499 109.207 108.8041 106.8921 112.344 107.5546 108.8318 109.6585 110.8714 107.4045 111.5066 110.7913 110.1491 108.7329 109.0391 106.4729 120.7874 120.5832 118.4496 112.5771 109.4635 109.3201 109.415 109.6549 106.2091 121.025 121.1569 117.818 121.2104 120.8149 117.9745 111.3349 111.4051 111.5001 107.453 107.4933 107.4372 119.3593 119.8125 120.828 119.1718 119.9441 120.8841 110.0774 122.9928 126.9264 119.6258 119.5922 120.7819 114.888 121.7814 123.3279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 -1 -2 179.7072 estimate D2E/DX2|estimate D2E/DX2 178.8196 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 -177.1316 -0.2689 79.416 -159.8191 -43.7562 -96.8334 23.9315 139.9944 0.5132 179.8825 177.1357 -3.495 -0.0549 -179.4759 -0.5031 -179.8414 0.3516 179.7625 -66.2279 171.3092 55.9412 170.6299 48.167 -67.201 50.0964 -72.3665 172.2655 -71.9933 168.4612 50.0273 53.6292 -65.9163 175.6498 170.3501 50.8045 -67.6294 29.4697 -155.479 -95.9935 79.0578 149.4137 -35.535 175.2694 54.0143 -63.528 -62.9409 175.8039 58.2616 53.3973 -67.8579 174.5999 175.6372 53.7157 -62.237 -61.9172 176.1613 60.2086 53.7905 -68.1311 175.9163 175.4503 -4.467 0.2955 -179.6218 -175.694 4.4881 -0.5289 179.6531 -61.3834 178.6858 58.663 60.5655 -59.3652 -179.3881 176.6801 56.7494 -63.2735 -0.0155 -179.8942 179.9044 0.0258 0.476 -179.6017 -179.701 0.2213 179.8699 -0.0428 -0.2527 179.8346 179.9035 -0.1838 -0.0181 179.8946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1638.2324122591 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= 1.96D-06 NBF= 550 NBsUse= 547 1.00D-06 EigRej= 9.46D-07 NBFU= 547 Berny optimization. local minimum Step number 32 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00228 0.00427 0.00476 0.00503 0.00604 0.00917 0.01544 0.01700 0.02177 0.02241 0.02253 0.02276 0.02278 0.02284 0.02296 0.02387 0.02610 0.02631 0.03484 0.03614 0.03696 0.04296 0.04799 0.04889 0.04915 0.05258 0.05555 0.05586 0.05607 0.05843 0.06451 0.06751 0.07682 0.08329 0.08367 0.08711 0.08948 0.09644 0.09841 0.11894 0.12225 0.12585 0.13111 0.15469 0.15588 0.15979 0.15998 0.16001 0.16002 0.16038 0.16079 0.16155 0.19306 0.20373 0.21769 0.21984 0.22075 0.22344 0.23306 0.23360 0.24301 0.24840 0.24964 0.25876 0.26192 0.28463 0.28912 0.29926 0.30268 0.30423 0.32417 0.33541 0.34133 0.34321 0.34366 0.34422 0.34500 0.34586 0.34608 0.34641 0.34746 0.34980 0.35205 0.35521 0.35821 0.35825 0.36066 0.36121 0.36269 0.36846 0.38156 0.41382 0.43392 0.44202 0.46796 0.48112 0.48412 0.48988 0.49853 0.52048 0.54371 0.59851 0.62126 1.34453 -1.54602541e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.33629 2.57372 2.74118 2.54646 2.49587 2.50184 2.57476 2.17921 2.94012 2.97065 2.91200 2.77936 2.89279 2.06732 2.06191 2.05846 2.05635 2.89618 2.06839 2.07099 2.63902 2.64566 2.89085 2.07262 2.07251 2.63501 2.04311 2.62861 2.04937 2.06988 2.06811 2.06985 2.62357 2.04604 2.62882 2.04600 2.03862 2.03991 2.12769 1.91092 2.24380 1.79292 1.79767 1.95828 1.97216 1.88697 1.89620 1.84593 1.89926 2.02289 1.87605 1.87833 1.91175 1.89862 1.87040 1.96259 1.87878 1.88741 1.90849 1.93101 1.89365 1.94823 1.92411 1.92340 1.89747 1.90381 1.86468 2.11910 2.09317 2.06825 1.96524 1.90720 1.90510 1.91267 1.91231 1.85822 2.11145 2.11324 2.05845 2.11695 2.09991 2.06632 1.93940 1.94371 1.93885 1.88004 1.87901 1.87998 2.07933 2.09804 2.10581 2.07406 2.10237 2.10675 1.92260 2.14219 2.21840 2.08410 2.08277 2.11631 2.00065 2.12685 2.15565 3.12953 3.13095 -3.10738 -0.00477 1.51192 -2.66806 -0.62537 -1.58266 0.52054 2.56323 0.00603 -3.13559 3.10529 -0.03632 0.00210 -3.13200 -0.00440 3.13722 0.00137 3.13533 -1.09139 3.04727 1.03777 3.04066 0.89613 -1.11336 0.93751 -1.20702 3.06668 -1.13146 3.06573 0.98103 1.06178 -1.02420 -3.10891 3.09824 1.01225 -1.07246 0.41014 -2.81098 -1.77498 1.28708 2.50626 -0.71486 -3.13794 1.03448 -1.01961 -1.01229 -3.12307 1.10603 1.02689 -1.08388 -3.13797 3.14120 1.01149 -1.01422 -1.01575 3.13772 1.11201 1.01155 -1.11816 3.13932 3.06503 -0.06695 0.00186 -3.13012 -3.06871 0.07064 -0.00434 3.13500 -1.04590 3.14123 1.04561 1.08072 -1.01534 -3.11096 3.11361 1.01755 -1.07807 -0.00053 -3.13735 3.13175 -0.00508 0.00539 -3.13644 -3.13400 0.00736 -3.13926 0.00161 -0.00245 3.13841 3.13687 -0.00399 -0.00449 3.13783 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 -0.00007 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00006 -0.00006 -0.00007 -0.00008 -0.00008 -0.00009 -0.00009 -0.00010 -0.00011 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00036 0.00036 0.00034 0.00035 0.00036 0.00037 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00004 0.00004 0.00004 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00004 0.00003 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 3.33627 2.57371 2.74117 2.54647 2.49588 2.50184 2.57476 2.17921 2.94013 2.97067 2.91199 2.77936 2.89279 2.06732 2.06190 2.05846 2.05635 2.89618 2.06839 2.07099 2.63904 2.64565 2.89085 2.07262 2.07252 2.63500 2.04311 2.62862 2.04937 2.06989 2.06812 2.06985 2.62358 2.04604 2.62881 2.04600 2.03862 2.03990 2.12768 1.91092 2.24381 1.79292 1.79768 1.95828 1.97218 1.88696 1.89621 1.84591 1.89927 2.02289 1.87605 1.87833 1.91175 1.89860 1.87041 1.96260 1.87878 1.88740 1.90849 1.93099 1.89366 1.94823 1.92411 1.92341 1.89747 1.90381 1.86468 2.11909 2.09318 2.06825 1.96524 1.90720 1.90510 1.91267 1.91231 1.85822 2.11146 2.11325 2.05844 2.11695 2.09992 2.06631 1.93940 1.94371 1.93885 1.88004 1.87901 1.87998 2.07934 2.09803 2.10580 2.07407 2.10236 2.10675 1.92260 2.14219 2.21840 2.08411 2.08278 2.11630 2.00065 2.12685 2.15566 3.12952 3.13092 -3.10739 -0.00479 1.51183 -2.66816 -0.62545 -1.58274 0.52046 2.56316 0.00605 -3.13558 3.10530 -0.03633 0.00211 -3.13199 -0.00441 3.13722 0.00137 3.13533 -1.09145 3.04720 1.03770 3.04058 0.89605 -1.11345 0.93742 -1.20712 3.06657 -1.13147 3.06572 0.98101 1.06180 -1.02420 -3.10890 3.09825 1.01226 -1.07245 0.41050 -2.81061 -1.77464 1.28743 2.50663 -0.71449 -3.13790 1.03451 -1.01958 -1.01226 -3.12304 1.10607 1.02693 -1.08385 -3.13793 3.14124 1.01153 -1.01417 -1.01571 3.13776 1.11206 1.01159 -1.11812 3.13936 3.06502 -0.06696 0.00184 -3.13014 -3.06870 0.07067 -0.00433 3.13504 -1.04586 3.14126 1.04565 1.08075 -1.01531 -3.11093 3.11364 1.01758 -1.07803 -0.00052 -3.13734 3.13176 -0.00507 0.00539 -3.13644 -3.13402 0.00734 -3.13926 0.00161 -0.00246 3.13841 3.13687 -0.00400 -0.00449 3.13782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001112 0.000235 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.170353e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7655 1.362 1.4506 1.3475 1.3208 1.3239 1.3625 1.1532 1.5558 1.572 1.541 1.4708 1.5308 1.094 1.0911 1.0893 1.0882 1.5326 1.0945 1.0959 1.3965 1.4 1.5298 1.0968 1.0967 1.3944 1.0812 1.391 1.0845 1.0953 1.0944 1.0953 1.3883 1.0827 1.3911 1.0827 1.0788 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 121.9076 109.4875 128.5604 102.7266 102.9991 112.2013 112.9965 108.1153 108.6443 105.7642 108.8197 115.903 107.4897 107.6203 109.5349 108.7826 107.166 112.4482 107.6461 108.1404 109.3486 110.6385 108.4984 111.6253 110.2437 110.2028 108.7168 109.0802 106.8384 121.4155 119.9298 118.5022 112.5999 109.2745 109.1541 109.5879 109.5675 106.4684 120.9774 121.0798 117.9406 121.2923 120.3163 118.3913 111.1195 111.3663 111.088 107.7184 107.6595 107.7151 119.1368 120.2087 120.6539 118.8349 120.4571 120.7081 110.1567 122.7383 127.105 119.4104 119.334 121.2556 114.629 121.8595 123.5099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 -1 179.3089 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 -178.0396 -0.2735 86.6267 -152.8688 -35.831 -90.6798 29.8247 146.8625 0.3456 -179.6558 177.9203 -2.0811 0.1204 -179.4503 -0.252 179.7494 0.0784 179.641 -62.532 174.5955 59.4601 174.217 51.3446 -63.7909 53.7156 -69.1569 175.7077 -64.8279 175.6537 56.2087 60.8358 -58.6826 -178.1276 177.516 57.9976 -61.4474 23.4995 -161.0571 -101.699 73.7445 143.5983 -40.9582 -179.7905 59.2711 -58.4195 -58.0 -178.9385 63.371 58.8367 -62.1018 -179.7923 179.9776 57.9542 -58.1103 -58.1984 179.7782 63.7137 57.9577 -64.0657 179.8698 175.6133 -3.836 0.1067 -179.3427 -175.8241 4.0471 -0.2487 179.6225 -59.9255 179.9791 59.9092 61.9205 -58.1749 -178.2448 178.3968 58.3014 -61.7686 -0.0303 -179.7572 179.4359 -0.291 0.3089 -179.7046 -179.5648 0.4217 -179.8661 0.092 -0.1404 179.8177 179.7293 -0.2289 -0.2572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0424590576 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 6.338098 0.000000 7.053730 1.336353 0.000000 6.046991 2.168696 2.238820 0.000000 7.381243 4.746931 5.593377 6.762271 0.000000 6.035238 2.488560 3.202746 4.397226 2.614739 0.000000 6.817353 3.147879 3.224491 4.908207 3.424334 1.545054 0.000000 6.624235 1.436451 2.426357 3.564958 3.377149 1.558132 2.581971 0.000000 8.313096 3.958093 3.861037 5.878406 3.561984 2.594158 1.523776 3.193227 0.000000 4.512488 2.874575 3.706089 4.169395 3.436495 1.525350 2.558736 2.500707 3.934725 0.000000 9.186012 5.005431 4.539835 6.655948 4.962858 3.929978 2.519917 4.532054 1.524674 5.076234 0.000000 6.689717 3.701974 4.516809 5.698966 1.149677 1.465200 2.435135 2.410654 2.898588 2.434688 4.349639 0.000000 3.985117 3.204293 3.660933 3.885925 4.716376 2.536311 2.923624 3.380574 4.442393 1.390823 5.256048 3.682763 0.000000 3.983140 3.706585 4.779491 4.807522 3.507625 2.534835 3.821140 3.221114 5.060384 1.392097 6.314316 2.828296 2.391033 0.000000 10.643263 6.149895 5.673561 7.876144 5.640460 5.126205 3.881293 5.558687 2.533222 6.412492 1.520636 5.265897 6.724508 7.566957 0.000000 2.697860 4.208360 4.700109 4.314784 5.748078 3.816140 4.295707 4.543449 5.818023 2.417546 6.576932 4.812765 1.386487 2.768849 8.062977 0.000000 2.698305 4.608058 5.623747 5.170070 4.798051 3.815828 4.954441 4.427362 6.305221 2.419880 7.454700 4.190175 2.772813 1.385355 8.781580 2.407639 0.000000 5.686470 1.336792 2.186826 1.309377 5.595268 3.418377 4.256292 2.493663 5.238178 3.241219 6.260730 4.585974 3.361417 3.741816 7.459691 3.955542 4.290125 0.000000 1.730521 4.807326 5.578352 4.937663 5.771157 4.305018 5.133529 4.962771 6.613050 2.781969 7.556331 5.005036 2.391606 2.389270 8.988948 1.384088 1.385169 4.374503 0.000000 6.846012 2.064121 1.308276 1.347804 6.689648 4.216802 4.323067 3.449930 5.110166 4.330760 5.672203 5.590480 3.987517 5.280111 6.842658 4.706414 5.852479 2.074473 5.591093 0.000000 6.570718 4.043622 4.136543 5.623305 3.603614 2.149605 1.092398 3.501253 2.147196 2.689265 2.776496 2.755005 2.866018 3.880848 4.158020 4.110252 4.876270 5.003758 4.958298 5.104300 0.000000 6.745041 2.800532 2.505100 4.237070 4.429122 2.151911 1.090201 2.766089 2.140412 2.840452 2.693794 3.367764 2.762305 4.214537 4.144520 4.093187 5.192395 3.848980 5.131281 3.488073 1.753274 0.000000 6.525867 2.047726 3.269647 3.875230 3.313578 2.180736 3.506589 1.089079 4.093940 2.778893 5.514382 2.569346 3.852396 3.003940 6.461522 4.818719 4.169503 2.625242 4.938854 4.088153 4.309653 3.797146 0.000000 7.701680 2.063426 2.625741 4.178820 3.515902 2.195721 2.767131 1.088528 2.820244 3.457761 4.130075 2.724059 4.301622 4.215965 4.924391 5.541466 5.476364 3.263895 6.027560 3.809665 3.800015 2.993707 1.755045 0.000000 8.726894 3.593500 3.471150 5.566845 3.803287 2.819156 2.168487 2.842418 1.094045 4.280213 2.143125 3.156152 4.878698 5.341562 2.779598 6.261958 6.631494 4.926858 7.011657 4.771362 3.061795 2.537531 3.720772 2.146588 0.000000 8.609994 4.671261 4.792086 6.702546 2.938755 2.880441 2.160400 3.641434 1.094046 4.221205 2.147057 2.610633 4.938595 5.146224 2.720939 6.272352 6.437116 5.916297 6.908562 6.055028 2.472253 3.049950 4.344146 3.265530 1.752907 0.000000 8.956299 5.562803 5.149892 7.120952 5.156831 4.196645 2.708396 5.098326 2.152647 5.117968 1.094266 4.576429 5.162783 6.344878 2.148486 6.393042 7.385648 6.735725 7.395705 6.196522 2.515075 2.936281 6.058347 4.880090 3.048213 2.526752 0.000000 9.157455 4.742643 4.012321 6.134721 5.684691 4.193523 2.773336 4.585725 2.150630 5.229236 1.094015 4.916746 5.195909 6.555878 2.151353 6.478413 7.619540 5.943003 7.574797 5.023719 3.165614 2.496313 5.643671 4.213335 2.466780 3.049392 1.750039 0.000000 4.816863 3.207951 3.252781 3.838923 5.140967 2.759302 2.580354 3.552167 4.046652 2.158500 4.600709 4.053643 1.081117 3.383549 6.108744 2.119004 3.853492 3.572091 3.358459 3.598803 2.542520 2.095677 4.270818 4.297341 4.518441 4.715866 4.491875 4.390768 0.000000 4.819828 4.062724 5.245915 5.397747 2.918068 2.751275 4.183137 3.269665 5.183473 2.157949 6.565400 2.528345 3.383307 1.083360 7.672332 3.851893 2.121532 4.196299 3.360192 5.870806 4.328550 4.750573 2.784447 4.135845 5.371284 5.092652 6.675585 6.923808 4.297873 0.000000 10.870845 6.677298 6.385093 8.543086 5.316836 5.311992 4.195154 5.882796 2.812663 6.609913 2.170868 5.156320 7.064910 7.645348 1.091879 8.392355 8.888331 7.990913 9.209139 7.607947 4.333900 4.696359 6.681640 5.263319 3.178545 2.553126 2.504730 3.068089 6.568912 7.642000 0.000000 11.313859 6.956488 6.332073 8.527813 6.671247 6.042095 4.685218 6.499519 3.484749 7.240613 2.171032 6.271681 7.399452 8.451188 1.090944 8.693785 9.609651 8.237038 9.706566 7.409512 4.851415 4.799212 7.447549 5.893727 3.767997 3.738201 2.497678 2.484924 6.679812 8.630521 1.759796 0.000000 11.034796 5.993617 5.496408 7.729192 5.805654 5.293376 4.229264 5.421110 2.794187 6.686133 2.172968 5.439075 7.086381 7.807920 1.091943 8.456828 9.073477 7.319422 9.349016 6.678850 4.740230 4.431474 6.281631 4.622073 2.595528 3.050249 3.068142 2.528007 6.501648 7.841439 1.761056 1.759669 0.000000 2.852417 4.832838 5.086533 4.578086 6.728383 4.675315 4.904993 5.362251 6.414653 3.392949 6.974353 5.762862 2.140692 3.850203 8.490116 1.081386 3.390568 4.516234 2.149218 4.898005 4.661032 4.522549 5.733777 6.312018 6.888357 6.960756 6.722135 6.754956 2.428698 4.933269 8.897308 9.013177 8.925747 0.000000 2.853716 5.445509 6.548357 5.953469 5.235211 4.674663 5.908213 5.187414 7.187492 3.395724 8.400538 4.818290 3.854195 2.141089 9.676173 3.390795 1.081411 5.033689 2.150798 6.751115 5.828659 6.215745 4.742797 6.210848 7.479003 7.222605 8.338488 8.618693 4.934902 2.433409 9.716261 10.539476 9.945670 4.289391 0.000000 5.252692 2.126636 3.213357 2.139345 5.513873 3.675945 4.801196 2.819830 5.828181 3.268971 6.988918 4.617691 3.595456 3.343507 8.177391 3.971625 3.748746 1.079127 4.034709 3.133247 5.465834 4.581186 2.532537 3.698262 5.549270 6.359202 7.420424 6.790593 4.088732 3.684474 8.605505 9.017262 8.050875 4.657485 4.319027 0.000000 7.504719 3.104116 2.088726 2.139826 7.622326 5.117213 4.979897 4.437784 5.669549 5.241195 5.976554 6.513983 4.720541 6.257330 7.097394 5.361492 6.765734 3.115950 6.358447 1.078998 5.705629 4.020406 5.136255 4.680234 5.344889 6.687734 6.485496 5.170608 4.159110 6.899606 7.962447 7.525345 6.929450 5.361447 7.688648 4.146015 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4512464 0.1932514 0.1640719 0 0 0 0 0 0 0 0 0 0 0 0 0 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 6.541006 0.000000 7.479393 1.361952 0.000000 6.395205 2.190457 2.258474 0.000000 7.429840 4.792040 5.619816 6.860124 0.000000 6.093005 2.513323 3.305550 4.427298 2.623880 0.000000 6.886772 3.097453 3.255287 4.800811 3.438154 1.555842 0.000000 6.692846 1.450568 2.459161 3.603010 3.400858 1.572002 2.596184 0.000000 8.395147 3.818051 3.669759 5.662020 3.636110 2.616268 1.530798 3.179618 0.000000 4.554680 2.979620 3.956796 4.303062 3.452651 1.540966 2.582346 2.528757 3.972983 0.000000 9.262117 4.925750 4.434311 6.449752 4.984570 3.959617 2.534051 4.574523 1.532593 5.112171 0.000000 6.741425 3.737726 4.565812 5.771181 1.153187 1.470775 2.450882 2.427065 2.960473 2.449492 4.378736 0.000000 4.025502 3.391464 4.071367 4.092544 4.704109 2.562853 2.935370 3.469842 4.461505 1.396512 5.271811 3.681740 0.000000 4.021351 3.780581 4.977908 4.970371 3.563094 2.547048 3.862350 3.193402 5.122090 1.400024 6.372534 2.867846 2.403389 0.000000 10.740936 5.984414 5.390106 7.559474 5.733302 5.162906 3.904669 5.558280 2.547745 6.464927 1.529771 5.340771 6.750151 7.650395 0.000000 2.729782 4.413425 5.146792 4.602736 5.744728 3.847744 4.321155 4.626349 5.850368 2.428804 6.603857 4.821172 1.394387 2.782504 8.102119 0.000000 2.731029 4.722795 5.896440 5.406849 4.845512 3.837016 5.001453 4.421717 6.370848 2.432688 7.516801 4.226332 2.789195 1.391002 8.869764 2.422154 0.000000 5.828960 1.347531 2.212521 1.323916 5.694497 3.407966 4.133297 2.521279 5.071541 3.273876 6.110717 4.646121 3.418673 3.800501 7.249314 4.050384 4.382870 0.000000 1.765491 4.972765 5.951094 5.226530 5.787301 4.327922 5.167671 4.999099 6.659884 2.789192 7.598718 5.022699 2.399362 2.395111 9.051273 1.388336 1.391109 4.477774 0.000000 7.345355 2.095679 1.320760 1.362502 6.752793 4.303936 4.295149 3.493074 4.884350 4.576636 5.487360 5.660058 4.389037 5.512380 6.482481 5.190650 6.178501 2.102537 6.021067 0.000000 6.672157 4.036518 4.238634 5.572614 3.570875 2.154181 1.093980 3.517723 2.158724 2.726758 2.755829 2.736685 2.872793 3.957640 4.184407 4.144566 4.963249 4.916260 5.021604 5.156472 0.000000 6.764141 2.740987 2.601264 4.062513 4.443844 2.153817 1.091114 2.795110 2.146965 2.825153 2.749762 3.380295 2.749209 4.202973 4.175414 4.085328 5.183964 3.652310 5.117861 3.460047 1.758385 0.000000 6.485464 2.061230 3.286877 3.925652 3.415689 2.189157 3.526784 1.089291 4.139630 2.740695 5.592784 2.637871 3.858089 2.893942 6.528905 4.804621 4.066064 2.675494 4.873375 4.125742 4.323309 3.797785 0.000000 7.771139 2.066679 2.600702 4.209686 3.465136 2.204809 2.819474 1.088171 2.832101 3.483483 4.232036 2.685006 4.411165 4.165704 4.958630 5.642712 5.451278 3.304214 6.063594 3.813511 3.831819 3.112198 1.767153 0.000000 8.784522 3.388567 3.104903 5.258125 3.995669 2.872008 2.168150 2.846790 1.094542 4.322035 2.150219 3.306664 4.888971 5.405381 2.763240 6.276219 6.688211 4.719105 7.041046 4.388140 3.067880 2.498072 3.815905 2.211394 0.000000 8.721900 4.497130 4.562791 6.497763 2.974332 2.865564 2.168663 3.547862 1.095918 4.259284 2.155915 2.629057 4.966830 5.215402 2.767536 6.323896 6.520487 5.752248 6.977740 5.821429 2.519164 3.059414 4.327155 3.126381 1.758978 0.000000 9.091901 5.558377 5.196121 7.037596 5.068583 4.221753 2.753020 5.146761 2.159050 5.175995 1.096782 4.535928 5.226989 6.419394 2.160583 6.478974 7.479564 6.658310 7.488547 6.181530 2.520470 3.070663 6.118464 4.959444 3.055637 2.506417 0.000000 9.151050 4.704185 3.977111 5.911853 5.722202 4.222708 2.752370 4.686588 2.157465 5.225326 1.096728 4.954515 5.153112 6.570966 2.160283 6.432691 7.623176 5.787062 7.546218 4.856496 3.070147 2.514480 5.762861 4.434718 2.496154 3.059023 1.757195 0.000000 4.857199 3.406278 3.716376 4.007874 5.109320 2.786152 2.572748 3.673346 4.042011 2.162879 4.594499 4.040023 1.081167 3.395318 6.104710 2.127439 3.869959 3.602688 3.367477 4.017320 2.499603 2.091194 4.314380 4.462218 4.504672 4.718016 4.545134 4.325474 0.000000 4.863023 4.068521 5.332838 5.506214 3.014889 2.746611 4.220018 3.181216 5.247050 2.160776 6.625842 2.583478 3.393019 1.084480 7.763650 3.866832 2.132030 4.232116 3.371101 6.002403 4.407656 4.732472 2.625579 4.004155 5.446444 5.160340 6.735850 6.952493 4.305564 0.000000 11.030061 6.475280 6.065619 8.235784 5.377805 5.332683 4.231246 5.816946 2.813218 6.681040 2.178865 5.205031 7.126221 7.750846 1.095336 8.481122 9.013937 7.776129 9.320813 7.244004 4.412080 4.741079 6.690281 5.173130 3.126997 2.585189 2.524221 3.078139 6.600651 7.744683 0.000000 11.403939 6.836949 6.124204 8.240401 6.727581 6.081456 4.710125 6.531993 3.501768 7.289564 2.181240 6.325739 7.422772 8.528304 1.094399 8.728386 9.690996 8.050799 9.762853 7.104531 4.858687 4.852160 7.534732 5.978929 3.768361 3.773740 2.503650 2.504101 6.677058 8.714475 1.768364 0.000000 11.078837 5.754366 5.053799 7.290935 6.002675 5.333927 4.230866 5.412239 2.812604 6.719707 2.178455 5.576733 7.071536 7.877973 1.095315 8.445146 9.134349 7.039893 9.367295 6.144608 4.749361 4.398743 6.365591 4.670378 2.580424 3.128085 3.078054 2.522434 6.449812 7.935669 1.768441 1.768310 0.000000 2.872104 5.064680 5.595033 4.894674 6.715440 4.713881 4.930986 5.470614 6.443250 3.407987 6.997193 5.768467 2.153099 3.865214 8.520153 1.082718 3.403540 4.617284 2.152336 5.453891 4.685945 4.526034 5.742085 6.452827 6.893362 7.011051 6.816743 6.697383 2.445827 4.949527 8.984905 9.039353 8.893403 0.000000 2.874020 5.540813 6.784818 6.188160 5.308542 4.698567 5.963712 5.163639 7.266343 3.412952 8.475145 4.869898 3.871888 2.152651 9.782799 3.403449 1.082695 5.131983 2.155385 7.051577 5.930751 6.209831 4.622719 6.155732 7.550238 7.322798 8.439841 8.634171 4.952627 2.455569 9.861631 10.637695 10.029767 4.298460 0.000000 5.158587 2.133533 3.239077 2.154015 5.644269 3.614481 4.637103 2.844439 5.687740 3.155132 6.841419 4.678427 3.434592 3.276197 8.016397 3.808511 3.669315 1.078791 3.904139 3.160856 5.308354 4.320894 2.605830 3.761578 5.418389 6.232849 7.304680 6.620395 3.916996 3.667950 8.448792 8.861706 7.861193 4.486142 4.280042 0.000000 8.126169 3.136889 2.101135 2.155378 7.674091 5.223943 4.980667 4.481644 5.426180 5.530575 5.772287 6.584093 5.199091 6.532214 6.664966 5.953474 7.157345 3.144348 6.884155 1.079472 5.800038 4.049350 5.168823 4.675609 4.909847 6.433342 6.491020 4.987668 4.672636 7.057653 7.532572 7.153552 6.274548 6.063688 8.051929 4.174221 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4436704 0.1886143 0.1594580 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1620.7407526652 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 -0.0416824989 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 1622.5715764758 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 -0.0421134696 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 1625.7499171970 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 -0.0424252023 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 1621.7418745188 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 -0.0420743115 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 1619.3825712273 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 -0.0419090028 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 1621.1064661681 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 -0.0419997352 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 1621.5036007907 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 -0.0420566272 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 1621.9279727753 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 -0.0420863926 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 1621.8170362766 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 -0.0420780696 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 1622.0130272548 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 -0.0420923409 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 1621.9790204212 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 -0.0421082329 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 1621.8754447231 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 -0.0420871900 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 1621.9231322856 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 -0.0420862523 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 1621.8754497170 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 -0.0420871906 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 1621.9231305865 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 -0.0420862523 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 1621.8754496900 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 -0.0420871905 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 1621.9231308468 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 -0.0420862523 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 1621.8754497901 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 -0.0420871905 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 1621.8667732568 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 -0.0421020064 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 1621.8830415822 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 -0.0420901544 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 1621.9230662686 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 -0.0420862530 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 1621.8206051728 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 -0.0420849593 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 1621.8249698410 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 -0.0420879011 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 1621.8719643174 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 -0.0420850372 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 1621.8306751033 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 -0.0420882731 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 1621.8763978844 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 -0.0420853492 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 1621.8471130904 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 -0.0420887699 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 1621.8815420261 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 -0.0420854299 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 1621.8294632198 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 -0.0420876087 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 1621.8747934061 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 -0.0420850154 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 1621.8425856538 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 -0.0420884772 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= 2.11D-06 NBF= 550 NBsUse= 547 1.00D-06 EigRej= 9.59D-07 NBFU= 547 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1260.81883703390 -1261.02042772862 -0.201590694721 -1261.26729269039 -0.246864961777 -1261.28868460937 -0.021391918976 -1261.31269754672 -0.024012937352 -1261.31346103573 -0.000763489006 -1261.31356554187 -0.000104506144 -1261.31357230421 -0.000006762337 -1261.31357302820 -0.000000723991 -1261.31357312217 -0.000000093975 -1261.31357312817 -0.000000005999 -1261.31357312850 -0.000000000330 -1261.31357312871 -0.000000000207 -1261.31357312860 0.000000000111 -1261.31357312879 -0.000000000190 -1261.31357313 15 1.257212520161e+03 -6.229556597962e+03 2.072843529329e+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. -5.00390016e-01 2.82971623e-01 -1.18255759e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013507710 0.007393348 0.000032420 0.001907438 0.000520016 0.011459341 0.015611631 -0.000434836 -0.010171881 -0.014043808 -0.001940443 -0.006605693 0.004202740 0.001244473 0.006630152 0.001986585 0.001970056 0.002532069 0.001433996 0.001126136 -0.003763136 0.004412021 -0.005272075 0.006902221 0.001250205 -0.001149113 0.000811349 -0.000110666 0.001070986 0.000193530 -0.000169780 0.000915712 -0.001764582 -0.001859679 -0.000609861 -0.002712059 0.002438209 0.000479808 -0.004702338 0.000920491 -0.001181061 0.004599878 0.003221366 -0.000816758 -0.000743205 -0.001047311 0.001420359 -0.004687826 -0.001596667 -0.000125326 0.004867640 -0.008145262 0.000746361 0.014961550 0.006476179 -0.003575818 -0.000175805 -0.002304464 -0.003808752 -0.017400887 -0.000160610 0.001137508 0.000457564 -0.000690648 -0.000531629 0.000235846 -0.001136682 0.000882061 0.000243967 0.000746370 0.000288971 -0.001018077 -0.000397118 -0.000967835 -0.000004965 0.000327161 0.000492692 0.001042648 -0.000092768 0.001911412 0.000073261 -0.001091575 -0.000757272 -0.001279341 0.000222588 -0.000548134 -0.000064255 0.000842102 -0.000670599 0.000174860 0.000835785 0.000968415 0.001980243 0.001238852 0.000550812 -0.002089123 -0.000436850 -0.002377012 0.000319944 -0.000973190 0.000624888 -0.000603753 -0.001070230 0.000547336 0.000637228 0.000676442 0.000569475 0.000177864 0.000084857 -0.000094302 -0.000546647 0.017400887 0.004241034 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.31220300748 -1261.31663255910 -0.004429551623 -1261.31665226601 -0.000019706908 -1261.31667529149 -0.000023025484 -1261.31668761046 -0.000012318966 -1261.31668851713 -0.000000906675 -1261.31668859045 -0.000000073311 -1261.31668859753 -0.000000007085 -1261.31668859831 -0.000000000785 -1261.31668859827 0.000000000042 -1261.31668859828 -0.000000000005 -1261.31668859838 -0.000000000102 -1261.31668860 12 1.256652015857e+03 -6.196240461196e+03 2.056473823248e+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) PT226204.300S Tue Jul 27 17:27:59 2021 -3.53558434e-01 2.40858606e-01 -1.43208382e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1261.3166886 3.269E-9 5.842E-6 -5.7378745,2.3082309,3.4296437,-0.5975403,-12.5358116,-8.8390835 C01 [X(C15H17Cl1N4)] 0.2136958 -0.2172258 -0.3326742 0.000006182 -0.000001922 0.000016560 0.000000338 -0.000001701 -0.000006694 -0.000000568 0.000009673 -0.000007204 -0.000003365 0.000006525 -0.000007261 0.000003250 -0.000014343 0.000002625 -0.000001046 -0.000000496 -0.000000472 0.000002774 -0.000002024 0.000000317 -0.000000977 -0.000006716 -0.000004719 -0.000001424 0.000000544 -0.000002698 0.000002150 -0.000006124 0.000008646 -0.000000006 0.000003468 -0.000001648 -0.000000154 -0.000009220 -0.000001172 -0.000001324 0.000005520 0.000005038 0.000005393 -0.000007551 0.000003917 -0.000002070 0.000003099 -0.000006014 0.000004742 0.000000658 0.000010507 0.000003249 -0.000006461 0.000008284 -0.000004069 0.000005496 -0.000005346 -0.000004470 0.000001652 0.000014434 -0.000004418 0.000008079 -0.000010900 0.000001429 0.000000435 0.000005289 0.000000937 0.000002585 0.000000833 0.000000671 -0.000007329 -0.000006147 -0.000000478 -0.000004725 -0.000008596 -0.000000865 -0.000000804 -0.000007276 0.000000546 -0.000005024 -0.000001773 -0.000000312 0.000003884 0.000002537 -0.000002228 0.000007993 -0.000002549 -0.000002669 0.000007247 0.000007886 0.000004010 -0.000010700 0.000004185 -0.000000529 -0.000001319 -0.000004842 -0.000001707 0.000006232 -0.000004976 -0.000002307 0.000002878 -0.000010179 0.000000643 0.000006847 0.000013157 0.000003764 -0.000010170 0.000010649 -0.000000662 0.000000117 -0.000004234 -0.000004432 0.000013696 -0.000010163 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-BELVIS4 PAULAPLA Optimization myclobutanil CONF9 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 CONF9 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/CONF9/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 1.7655 1.362 1.4506 1.3475 1.3208 1.3239 1.3625 1.1532 1.5558 1.572 1.541 1.4708 1.5308 1.094 1.0911 1.0893 1.0882 1.5326 1.0945 1.0959 1.3965 1.4 1.5298 1.0968 1.0967 1.3944 1.0812 1.391 1.0845 1.0953 1.0944 1.0953 1.3883 1.0827 1.3911 1.0827 1.0788 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 121.9076 109.4875 128.5604 102.7266 102.9991 112.2013 112.9965 108.1153 108.6443 105.7642 108.8197 115.903 107.4897 107.6203 109.5349 108.7826 107.166 112.4482 107.6461 108.1404 109.3486 110.6385 108.4984 111.6253 110.2437 110.2028 108.7168 109.0802 106.8384 121.4155 119.9298 118.5022 112.5999 109.2745 109.1541 109.5879 109.5675 106.4684 120.9774 121.0798 117.9406 121.2923 120.3163 118.3913 111.1195 111.3663 111.088 107.7184 107.6595 107.7151 119.1368 120.2087 120.6539 118.8349 120.4571 120.7081 110.1567 122.7383 127.105 119.4104 119.334 121.2556 114.629 121.8595 123.5099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 -1 -2 179.3089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.3904 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 -178.0396 -0.2735 86.6267 -152.8688 -35.831 -90.6798 29.8247 146.8625 0.3456 -179.6558 177.9203 -2.0811 0.1204 -179.4503 -0.252 179.7494 0.0784 179.641 -62.532 174.5955 59.4601 174.217 51.3446 -63.7909 53.7156 -69.1569 175.7077 -64.8279 175.6537 56.2087 60.8358 -58.6826 -178.1276 177.516 57.9976 -61.4474 23.4995 -161.0571 -101.699 73.7445 143.5983 -40.9582 -179.7905 59.2711 -58.4195 -58.0 -178.9385 63.371 58.8367 -62.1018 -179.7923 179.9776 57.9542 -58.1103 -58.1984 179.7782 63.7137 57.9577 -64.0657 179.8698 175.6133 -3.836 0.1067 -179.3427 -175.8241 4.0471 -0.2487 179.6225 -59.9255 179.9791 59.9092 61.9205 -58.1749 -178.2448 178.3968 58.3014 -61.7686 -0.0303 -179.7572 179.4359 -0.291 0.3089 -179.7046 -179.5648 0.4217 -179.8661 0.092 -0.1404 179.8177 179.7293 -0.2289 -0.2572 179.7846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00161 0.00206 0.00244 0.00310 0.00428 0.00597 0.00757 0.00923 0.01470 0.01720 0.01736 0.02097 0.02192 0.02375 0.02573 0.02631 0.02864 0.02963 0.03464 0.03650 0.03752 0.03792 0.03869 0.03959 0.04012 0.04343 0.04519 0.04557 0.05316 0.05685 0.05829 0.05850 0.06887 0.07090 0.07303 0.07405 0.07763 0.08296 0.08408 0.08954 0.09893 0.10948 0.11354 0.11640 0.11737 0.11788 0.12041 0.12109 0.12780 0.12858 0.13725 0.13794 0.15306 0.15767 0.17276 0.17770 0.18115 0.18529 0.18728 0.19888 0.21608 0.22521 0.22917 0.23202 0.23972 0.24909 0.25399 0.26205 0.27171 0.28262 0.28657 0.29930 0.30662 0.31659 0.32027 0.32491 0.32753 0.32921 0.32979 0.33117 0.33284 0.33534 0.33937 0.34005 0.34370 0.34729 0.34970 0.35629 0.36048 0.36188 0.36884 0.37208 0.37368 0.38262 0.39883 0.40446 0.41481 0.43624 0.44524 0.46444 0.47058 0.49932 0.50542 0.55768 1.24296 Angle between quadratic step and forces= 78.25 degrees. 1 2 0.00018952 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.33629 2.57372 2.74118 2.54646 2.49587 2.50184 2.57476 2.17921 2.94012 2.97065 2.91200 2.77936 2.89279 2.06732 2.06191 2.05846 2.05635 2.89618 2.06839 2.07099 2.63902 2.64566 2.89085 2.07262 2.07251 2.63501 2.04311 2.62861 2.04937 2.06988 2.06811 2.06985 2.62357 2.04604 2.62882 2.04600 2.03862 2.03991 2.12769 1.91092 2.24380 1.79292 1.79767 1.95828 1.97216 1.88697 1.89620 1.84593 1.89926 2.02289 1.87605 1.87833 1.91175 1.89862 1.87040 1.96259 1.87878 1.88741 1.90849 1.93101 1.89365 1.94823 1.92411 1.92340 1.89747 1.90381 1.86468 2.11910 2.09317 2.06825 1.96524 1.90720 1.90510 1.91267 1.91231 1.85822 2.11145 2.11324 2.05845 2.11695 2.09991 2.06632 1.93940 1.94371 1.93885 1.88004 1.87901 1.87998 2.07933 2.09804 2.10581 2.07406 2.10237 2.10675 1.92260 2.14219 2.21840 2.08410 2.08277 2.11631 2.00065 2.12685 2.15565 3.12953 3.13095 -3.10738 -0.00477 1.51192 -2.66806 -0.62537 -1.58266 0.52054 2.56323 0.00603 -3.13559 3.10529 -0.03632 0.00210 -3.13200 -0.00440 3.13722 0.00137 3.13533 -1.09139 3.04727 1.03777 3.04066 0.89613 -1.11336 0.93751 -1.20702 3.06668 -1.13146 3.06573 0.98103 1.06178 -1.02420 -3.10891 3.09824 1.01225 -1.07246 0.41014 -2.81098 -1.77498 1.28708 2.50626 -0.71486 -3.13794 1.03448 -1.01961 -1.01229 -3.12307 1.10603 1.02689 -1.08388 -3.13797 3.14120 1.01149 -1.01422 -1.01575 3.13772 1.11201 1.01155 -1.11816 3.13932 3.06503 -0.06695 0.00186 -3.13012 -3.06871 0.07064 -0.00434 3.13500 -1.04590 3.14123 1.04561 1.08072 -1.01534 -3.11096 3.11361 1.01755 -1.07807 -0.00053 -3.13735 3.13175 -0.00508 0.00539 -3.13644 -3.13400 0.00736 -3.13926 0.00161 -0.00245 3.13841 3.13687 -0.00399 -0.00449 3.13783 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 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 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00008 -0.00009 -0.00008 -0.00008 -0.00008 -0.00007 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 -0.00007 -0.00007 -0.00008 -0.00008 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00027 0.00028 0.00026 0.00026 0.00028 0.00028 0.00007 0.00007 0.00008 0.00007 0.00007 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 0.00006 0.00006 0.00007 0.00006 0.00006 0.00007 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00003 0.00002 0.00004 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 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 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00008 -0.00009 -0.00008 -0.00008 -0.00008 -0.00007 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 -0.00007 -0.00007 -0.00008 -0.00008 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00027 0.00028 0.00026 0.00026 0.00028 0.00028 0.00007 0.00007 0.00008 0.00007 0.00007 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 0.00006 0.00006 0.00007 0.00006 0.00006 0.00007 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00003 0.00002 0.00004 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 3.33627 2.57371 2.74117 2.54647 2.49588 2.50184 2.57476 2.17921 2.94013 2.97067 2.91199 2.77936 2.89279 2.06732 2.06190 2.05846 2.05635 2.89618 2.06839 2.07099 2.63904 2.64565 2.89085 2.07262 2.07252 2.63500 2.04311 2.62862 2.04937 2.06989 2.06812 2.06985 2.62359 2.04604 2.62881 2.04600 2.03862 2.03991 2.12768 1.91092 2.24380 1.79292 1.79768 1.95828 1.97218 1.88696 1.89620 1.84591 1.89927 2.02289 1.87605 1.87833 1.91175 1.89860 1.87041 1.96260 1.87878 1.88741 1.90849 1.93100 1.89366 1.94822 1.92411 1.92341 1.89747 1.90381 1.86468 2.11910 2.09318 2.06824 1.96524 1.90720 1.90510 1.91267 1.91231 1.85822 2.11146 2.11325 2.05844 2.11696 2.09992 2.06631 1.93940 1.94371 1.93885 1.88004 1.87901 1.87998 2.07934 2.09803 2.10580 2.07407 2.10236 2.10675 1.92260 2.14219 2.21840 2.08411 2.08278 2.11630 2.00065 2.12685 2.15566 3.12953 3.13093 -3.10739 -0.00480 1.51184 -2.66815 -0.62545 -1.58274 0.52046 2.56316 0.00606 -3.13558 3.10531 -0.03632 0.00211 -3.13199 -0.00441 3.13722 0.00137 3.13533 -1.09143 3.04722 1.03772 3.04060 0.89607 -1.11343 0.93744 -1.20709 3.06659 -1.13147 3.06573 0.98102 1.06181 -1.02418 -3.10889 3.09826 1.01227 -1.07244 0.41041 -2.81070 -1.77473 1.28735 2.50654 -0.71457 -3.13786 1.03455 -1.01954 -1.01222 -3.12299 1.10611 1.02697 -1.08380 -3.13789 3.14127 1.01156 -1.01414 -1.01569 3.13778 1.11208 1.01162 -1.11810 3.13939 3.06501 -0.06697 0.00184 -3.13014 -3.06870 0.07067 -0.00432 3.13504 -1.04585 3.14128 1.04566 1.08076 -1.01530 -3.11091 3.11365 1.01760 -1.07802 -0.00051 -3.13734 3.13176 -0.00507 0.00539 -3.13643 -3.13402 0.00735 -3.13926 0.00161 -0.00245 3.13842 3.13686 -0.00401 -0.00450 3.13782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000867 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.827133e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7655 1.362 1.4506 1.3475 1.3208 1.3239 1.3625 1.1532 1.5558 1.572 1.541 1.4708 1.5308 1.094 1.0911 1.0893 1.0882 1.5326 1.0945 1.0959 1.3965 1.4 1.5298 1.0968 1.0967 1.3944 1.0812 1.391 1.0845 1.0953 1.0944 1.0953 1.3883 1.0827 1.3911 1.0827 1.0788 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 121.9076 109.4875 128.5604 102.7266 102.9991 112.2013 112.9965 108.1153 108.6443 105.7642 108.8197 115.903 107.4897 107.6203 109.5349 108.7826 107.166 112.4482 107.6461 108.1404 109.3486 110.6385 108.4984 111.6253 110.2437 110.2028 108.7168 109.0802 106.8384 121.4155 119.9298 118.5022 112.5999 109.2745 109.1541 109.5879 109.5675 106.4684 120.9774 121.0798 117.9406 121.2923 120.3163 118.3913 111.1195 111.3663 111.088 107.7184 107.6595 107.7151 119.1368 120.2087 120.6539 118.8349 120.4571 120.7081 110.1567 122.7383 127.105 119.4104 119.334 121.2556 114.629 121.8595 123.5099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 -1 179.3089 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 -178.0396 -0.2735 86.6267 -152.8688 -35.831 -90.6798 29.8247 146.8625 0.3456 -179.6558 177.9203 -2.0811 0.1204 -179.4503 -0.252 179.7494 0.0784 179.641 -62.532 174.5955 59.4601 174.217 51.3446 -63.7909 53.7156 -69.1569 175.7077 -64.8279 175.6537 56.2087 60.8358 -58.6826 -178.1276 177.516 57.9976 -61.4474 23.4995 -161.0571 -101.699 73.7445 143.5983 -40.9582 -179.7905 59.2711 -58.4195 -58.0 -178.9385 63.371 58.8367 -62.1018 -179.7923 179.9776 57.9542 -58.1103 -58.1984 179.7782 63.7137 57.9577 -64.0657 179.8698 175.6133 -3.836 0.1067 -179.3427 -175.8241 4.0471 -0.2487 179.6225 -59.9255 179.9791 59.9092 61.9205 -58.1749 -178.2448 178.3968 58.3014 -61.7686 -0.0303 -179.7572 179.4359 -0.291 0.3089 -179.7046 -179.5648 0.4217 -179.8661 0.092 -0.1404 179.8177 179.7293 -0.2289 -0.2572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1621.8425856538 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 -0.0420884772 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.541006 0.000000 7.479393 1.361952 0.000000 6.395205 2.190457 2.258474 0.000000 7.429840 4.792040 5.619816 6.860124 0.000000 6.093005 2.513323 3.305550 4.427298 2.623880 0.000000 6.886772 3.097453 3.255287 4.800811 3.438154 1.555842 0.000000 6.692846 1.450568 2.459161 3.603010 3.400858 1.572002 2.596184 0.000000 8.395147 3.818051 3.669759 5.662020 3.636110 2.616268 1.530798 3.179618 0.000000 4.554680 2.979620 3.956796 4.303062 3.452651 1.540966 2.582346 2.528757 3.972983 0.000000 9.262117 4.925750 4.434311 6.449752 4.984570 3.959617 2.534051 4.574523 1.532593 5.112171 0.000000 6.741425 3.737726 4.565812 5.771181 1.153187 1.470775 2.450882 2.427065 2.960473 2.449492 4.378736 0.000000 4.025502 3.391464 4.071367 4.092544 4.704109 2.562853 2.935370 3.469842 4.461505 1.396512 5.271811 3.681740 0.000000 4.021351 3.780581 4.977908 4.970371 3.563094 2.547048 3.862350 3.193402 5.122090 1.400024 6.372534 2.867846 2.403389 0.000000 10.740936 5.984414 5.390106 7.559474 5.733302 5.162906 3.904669 5.558280 2.547745 6.464927 1.529771 5.340771 6.750151 7.650395 0.000000 2.729782 4.413425 5.146792 4.602736 5.744728 3.847744 4.321155 4.626349 5.850368 2.428804 6.603857 4.821172 1.394387 2.782504 8.102119 0.000000 2.731029 4.722795 5.896440 5.406849 4.845512 3.837016 5.001453 4.421717 6.370848 2.432688 7.516801 4.226332 2.789195 1.391002 8.869764 2.422154 0.000000 5.828960 1.347531 2.212521 1.323916 5.694497 3.407966 4.133297 2.521279 5.071541 3.273876 6.110717 4.646121 3.418673 3.800501 7.249314 4.050384 4.382870 0.000000 1.765491 4.972765 5.951094 5.226530 5.787301 4.327922 5.167671 4.999099 6.659884 2.789192 7.598718 5.022699 2.399362 2.395111 9.051273 1.388336 1.391109 4.477774 0.000000 7.345355 2.095679 1.320760 1.362502 6.752793 4.303936 4.295149 3.493074 4.884350 4.576636 5.487360 5.660058 4.389037 5.512380 6.482481 5.190650 6.178501 2.102537 6.021067 0.000000 6.672157 4.036518 4.238634 5.572614 3.570875 2.154181 1.093980 3.517723 2.158724 2.726758 2.755829 2.736685 2.872793 3.957640 4.184407 4.144566 4.963249 4.916260 5.021604 5.156472 0.000000 6.764141 2.740987 2.601264 4.062513 4.443844 2.153817 1.091114 2.795110 2.146965 2.825153 2.749762 3.380295 2.749209 4.202973 4.175414 4.085328 5.183964 3.652310 5.117861 3.460047 1.758385 0.000000 6.485464 2.061230 3.286877 3.925652 3.415689 2.189157 3.526784 1.089291 4.139630 2.740695 5.592784 2.637871 3.858089 2.893942 6.528905 4.804621 4.066064 2.675494 4.873375 4.125742 4.323309 3.797785 0.000000 7.771139 2.066679 2.600702 4.209686 3.465136 2.204809 2.819474 1.088171 2.832101 3.483483 4.232036 2.685006 4.411165 4.165704 4.958630 5.642712 5.451278 3.304214 6.063594 3.813511 3.831819 3.112198 1.767153 0.000000 8.784522 3.388567 3.104903 5.258125 3.995669 2.872008 2.168150 2.846790 1.094542 4.322035 2.150219 3.306664 4.888971 5.405381 2.763240 6.276219 6.688211 4.719105 7.041046 4.388140 3.067880 2.498072 3.815905 2.211394 0.000000 8.721900 4.497130 4.562791 6.497763 2.974332 2.865564 2.168663 3.547862 1.095918 4.259284 2.155915 2.629057 4.966830 5.215402 2.767536 6.323896 6.520487 5.752248 6.977740 5.821429 2.519164 3.059414 4.327155 3.126381 1.758978 0.000000 9.091901 5.558377 5.196121 7.037596 5.068583 4.221753 2.753020 5.146761 2.159050 5.175995 1.096782 4.535928 5.226989 6.419394 2.160583 6.478974 7.479564 6.658310 7.488547 6.181530 2.520470 3.070663 6.118464 4.959444 3.055637 2.506417 0.000000 9.151050 4.704185 3.977111 5.911853 5.722202 4.222708 2.752370 4.686588 2.157465 5.225326 1.096728 4.954515 5.153112 6.570966 2.160283 6.432691 7.623176 5.787062 7.546218 4.856496 3.070147 2.514480 5.762861 4.434718 2.496154 3.059023 1.757195 0.000000 4.857199 3.406278 3.716376 4.007874 5.109320 2.786152 2.572748 3.673346 4.042011 2.162879 4.594499 4.040023 1.081167 3.395318 6.104710 2.127439 3.869959 3.602688 3.367477 4.017320 2.499603 2.091194 4.314380 4.462218 4.504672 4.718016 4.545134 4.325474 0.000000 4.863023 4.068521 5.332838 5.506214 3.014889 2.746611 4.220018 3.181216 5.247050 2.160776 6.625842 2.583478 3.393019 1.084480 7.763650 3.866832 2.132030 4.232116 3.371101 6.002403 4.407656 4.732472 2.625579 4.004155 5.446444 5.160340 6.735850 6.952493 4.305564 0.000000 11.030061 6.475280 6.065619 8.235784 5.377805 5.332683 4.231246 5.816946 2.813218 6.681040 2.178865 5.205031 7.126221 7.750846 1.095336 8.481122 9.013937 7.776129 9.320813 7.244004 4.412080 4.741079 6.690281 5.173130 3.126997 2.585189 2.524221 3.078139 6.600651 7.744683 0.000000 11.403939 6.836949 6.124204 8.240401 6.727581 6.081456 4.710125 6.531993 3.501768 7.289564 2.181240 6.325739 7.422772 8.528304 1.094399 8.728386 9.690996 8.050799 9.762853 7.104531 4.858687 4.852160 7.534732 5.978929 3.768361 3.773740 2.503650 2.504101 6.677058 8.714475 1.768364 0.000000 11.078837 5.754366 5.053799 7.290935 6.002675 5.333927 4.230866 5.412239 2.812604 6.719707 2.178455 5.576733 7.071536 7.877973 1.095315 8.445146 9.134349 7.039893 9.367295 6.144608 4.749361 4.398743 6.365591 4.670378 2.580424 3.128085 3.078054 2.522434 6.449812 7.935669 1.768441 1.768310 0.000000 2.872104 5.064680 5.595033 4.894674 6.715440 4.713881 4.930986 5.470614 6.443250 3.407987 6.997193 5.768467 2.153099 3.865214 8.520153 1.082718 3.403540 4.617284 2.152336 5.453891 4.685945 4.526034 5.742085 6.452827 6.893362 7.011051 6.816743 6.697383 2.445827 4.949527 8.984905 9.039353 8.893403 0.000000 2.874020 5.540813 6.784818 6.188160 5.308542 4.698567 5.963712 5.163639 7.266343 3.412952 8.475145 4.869898 3.871888 2.152651 9.782799 3.403449 1.082695 5.131983 2.155385 7.051577 5.930751 6.209831 4.622719 6.155732 7.550238 7.322798 8.439841 8.634171 4.952627 2.455569 9.861631 10.637695 10.029767 4.298460 0.000000 5.158587 2.133533 3.239077 2.154015 5.644269 3.614481 4.637103 2.844439 5.687740 3.155132 6.841419 4.678427 3.434592 3.276197 8.016397 3.808511 3.669315 1.078791 3.904139 3.160856 5.308354 4.320894 2.605830 3.761578 5.418389 6.232849 7.304680 6.620395 3.916996 3.667950 8.448792 8.861706 7.861193 4.486142 4.280042 0.000000 8.126169 3.136889 2.101135 2.155378 7.674091 5.223943 4.980667 4.481644 5.426180 5.530575 5.772287 6.584093 5.199091 6.532214 6.664966 5.953474 7.157345 3.144348 6.884155 1.079472 5.800038 4.049350 5.168823 4.675609 4.909847 6.433342 6.491020 4.987668 4.672636 7.057653 7.532572 7.153552 6.274548 6.063688 8.051929 4.174221 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4436704 0.1886143 0.1594580 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 550 RedAO= T EigKep= 2.11D-06 NBF= 550 NBsUse= 547 1.00D-06 EigRej= 9.59D-07 NBFU= 547 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31668859832 -1261.31668860 1 1.256652016441e+03 -6.196240461094e+03 2.056473822562e+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. 11440 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= 3.58D-14 1.00D-09 XBig12= 2.31D+02 7.57D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.58D-14 1.00D-09 XBig12= 4.55D+01 1.31D+00. 111 vectors produced by pass 2 Test12= 3.58D-14 1.00D-09 XBig12= 1.10D+00 5.92D-02. 111 vectors produced by pass 3 Test12= 3.58D-14 1.00D-09 XBig12= 5.49D-03 5.28D-03. 111 vectors produced by pass 4 Test12= 3.58D-14 1.00D-09 XBig12= 1.50D-05 2.74D-04. 99 vectors produced by pass 5 Test12= 3.58D-14 1.00D-09 XBig12= 2.41D-08 9.97D-06. 35 vectors produced by pass 6 Test12= 3.58D-14 1.00D-09 XBig12= 2.86D-11 2.93D-07. 3 vectors produced by pass 7 Test12= 3.58D-14 1.00D-09 XBig12= 3.45D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.88D-15 Solved reduced A of dimension 692 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.576 8.342 250.725 -4.963 -41.048 251.899 351.926 11.580 281.890 -5.147 -54.562 295.232 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT70096.500S Tue Jul 27 18:41:59 2021 -3.53558113e-01 2.40858406e-01 -1.43208054e-01 3.28576154e+02 8.34204873e+00 2.50724801e+02 -4.96294860e+00 -4.10483185e+01 2.51899446e+02 -9.5059 -3.0064 0.0003 0.0006 0.0010 15.2499 31.5104 35.0658 39.3028 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 30.0987 34.8668 39.1021 55.3149 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0.0797485 -0.0079165 0.0140455 0.0909348 0.0616837 -0.0522546 0.0589183 0.118712 0.0658397 -0.0510141 0.0685217 0.0204447 -0.0404708 -0.0021392 -0.0974976 -0.0232127 0.0552697 -0.0737068 -0.1608543 -0.0505938 -0.1114307 -0.0758657 -0.0055327 0.1336515 -0.0231129 0.0593028 0.0702623 0.162868 0.0579388 -0.1110925 0.037077 -0.0420494 -0.0004374 0.0236439 -0.2216531 -0.0113403 -0.0076869 0.0001991 0.0891679 0.0922504 0.0626553 -0.0491492 0.0551614 0.1358621 0.0622246 -0.0379813 0.0567682 0.0407765 0.0686999 0.0438272 0.0819484 0.0392389 0.1639721 -0.0094846 0.0687919 -0.0031035 0.0358537 0.1241319 0.0219974 0.0228334 0.0117699 0.1969159 -0.0376127 0.001359 -0.034569 0.0786088 0.1065172 0.0056843 0.0152416 0.0129002 0.1669089 -0.0468691 0.0208635 -0.0546543 0.0318776 316.2284826|-39.1460888|226.5569448|3.8359756|10.7460346|288.4149728 0.000006180 -0.000001921 0.000016558 0.000000315 -0.000001690 -0.000006677 -0.000000560 0.000009668 -0.000007198 -0.000003363 0.000006527 -0.000007259 0.000003247 -0.000014344 0.000002620 -0.000001044 -0.000000493 -0.000000468 0.000002781 -0.000002027 0.000000323 -0.000000983 -0.000006729 -0.000004726 -0.000001423 0.000000548 -0.000002700 0.000002148 -0.000006127 0.000008642 -0.000000005 0.000003469 -0.000001649 -0.000000150 -0.000009218 -0.000001168 -0.000001320 0.000005525 0.000005047 0.000005391 -0.000007550 0.000003912 -0.000002071 0.000003100 -0.000006014 0.000004736 0.000000661 0.000010512 0.000003249 -0.000006459 0.000008277 -0.000004052 0.000005498 -0.000005334 -0.000004466 0.000001648 0.000014441 -0.000004428 0.000008075 -0.000010921 0.000001428 0.000000436 0.000005289 0.000000935 0.000002584 0.000000827 0.000000672 -0.000007327 -0.000006148 -0.000000476 -0.000004725 -0.000008595 -0.000000865 -0.000000807 -0.000007276 0.000000546 -0.000005024 -0.000001773 -0.000000312 0.000003884 0.000002537 -0.000002228 0.000007993 -0.000002549 -0.000002668 0.000007247 0.000007884 0.000004011 -0.000010700 0.000004186 -0.000000529 -0.000001319 -0.000004842 -0.000001708 0.000006232 -0.000004976 -0.000002307 0.000002877 -0.000010180 0.000000642 0.000006848 0.000013154 0.000003765 -0.000010170 0.000010647 -0.000000658 0.000000115 -0.000004240 -0.000004431 0.000013696 -0.000010164 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF9/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction myclobutanil CONF9 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 1621.8425856538 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 -0.0420884772 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.541006 0.000000 7.479393 1.361952 0.000000 6.395205 2.190457 2.258474 0.000000 7.429840 4.792040 5.619816 6.860124 0.000000 6.093005 2.513323 3.305550 4.427298 2.623880 0.000000 6.886772 3.097453 3.255287 4.800811 3.438154 1.555842 0.000000 6.692846 1.450568 2.459161 3.603010 3.400858 1.572002 2.596184 0.000000 8.395147 3.818051 3.669759 5.662020 3.636110 2.616268 1.530798 3.179618 0.000000 4.554680 2.979620 3.956796 4.303062 3.452651 1.540966 2.582346 2.528757 3.972983 0.000000 9.262117 4.925750 4.434311 6.449752 4.984570 3.959617 2.534051 4.574523 1.532593 5.112171 0.000000 6.741425 3.737726 4.565812 5.771181 1.153187 1.470775 2.450882 2.427065 2.960473 2.449492 4.378736 0.000000 4.025502 3.391464 4.071367 4.092544 4.704109 2.562853 2.935370 3.469842 4.461505 1.396512 5.271811 3.681740 0.000000 4.021351 3.780581 4.977908 4.970371 3.563094 2.547048 3.862350 3.193402 5.122090 1.400024 6.372534 2.867846 2.403389 0.000000 10.740936 5.984414 5.390106 7.559474 5.733302 5.162906 3.904669 5.558280 2.547745 6.464927 1.529771 5.340771 6.750151 7.650395 0.000000 2.729782 4.413425 5.146792 4.602736 5.744728 3.847744 4.321155 4.626349 5.850368 2.428804 6.603857 4.821172 1.394387 2.782504 8.102119 0.000000 2.731029 4.722795 5.896440 5.406849 4.845512 3.837016 5.001453 4.421717 6.370848 2.432688 7.516801 4.226332 2.789195 1.391002 8.869764 2.422154 0.000000 5.828960 1.347531 2.212521 1.323916 5.694497 3.407966 4.133297 2.521279 5.071541 3.273876 6.110717 4.646121 3.418673 3.800501 7.249314 4.050384 4.382870 0.000000 1.765491 4.972765 5.951094 5.226530 5.787301 4.327922 5.167671 4.999099 6.659884 2.789192 7.598718 5.022699 2.399362 2.395111 9.051273 1.388336 1.391109 4.477774 0.000000 7.345355 2.095679 1.320760 1.362502 6.752793 4.303936 4.295149 3.493074 4.884350 4.576636 5.487360 5.660058 4.389037 5.512380 6.482481 5.190650 6.178501 2.102537 6.021067 0.000000 6.672157 4.036518 4.238634 5.572614 3.570875 2.154181 1.093980 3.517723 2.158724 2.726758 2.755829 2.736685 2.872793 3.957640 4.184407 4.144566 4.963249 4.916260 5.021604 5.156472 0.000000 6.764141 2.740987 2.601264 4.062513 4.443844 2.153817 1.091114 2.795110 2.146965 2.825153 2.749762 3.380295 2.749209 4.202973 4.175414 4.085328 5.183964 3.652310 5.117861 3.460047 1.758385 0.000000 6.485464 2.061230 3.286877 3.925652 3.415689 2.189157 3.526784 1.089291 4.139630 2.740695 5.592784 2.637871 3.858089 2.893942 6.528905 4.804621 4.066064 2.675494 4.873375 4.125742 4.323309 3.797785 0.000000 7.771139 2.066679 2.600702 4.209686 3.465136 2.204809 2.819474 1.088171 2.832101 3.483483 4.232036 2.685006 4.411165 4.165704 4.958630 5.642712 5.451278 3.304214 6.063594 3.813511 3.831819 3.112198 1.767153 0.000000 8.784522 3.388567 3.104903 5.258125 3.995669 2.872008 2.168150 2.846790 1.094542 4.322035 2.150219 3.306664 4.888971 5.405381 2.763240 6.276219 6.688211 4.719105 7.041046 4.388140 3.067880 2.498072 3.815905 2.211394 0.000000 8.721900 4.497130 4.562791 6.497763 2.974332 2.865564 2.168663 3.547862 1.095918 4.259284 2.155915 2.629057 4.966830 5.215402 2.767536 6.323896 6.520487 5.752248 6.977740 5.821429 2.519164 3.059414 4.327155 3.126381 1.758978 0.000000 9.091901 5.558377 5.196121 7.037596 5.068583 4.221753 2.753020 5.146761 2.159050 5.175995 1.096782 4.535928 5.226989 6.419394 2.160583 6.478974 7.479564 6.658310 7.488547 6.181530 2.520470 3.070663 6.118464 4.959444 3.055637 2.506417 0.000000 9.151050 4.704185 3.977111 5.911853 5.722202 4.222708 2.752370 4.686588 2.157465 5.225326 1.096728 4.954515 5.153112 6.570966 2.160283 6.432691 7.623176 5.787062 7.546218 4.856496 3.070147 2.514480 5.762861 4.434718 2.496154 3.059023 1.757195 0.000000 4.857199 3.406278 3.716376 4.007874 5.109320 2.786152 2.572748 3.673346 4.042011 2.162879 4.594499 4.040023 1.081167 3.395318 6.104710 2.127439 3.869959 3.602688 3.367477 4.017320 2.499603 2.091194 4.314380 4.462218 4.504672 4.718016 4.545134 4.325474 0.000000 4.863023 4.068521 5.332838 5.506214 3.014889 2.746611 4.220018 3.181216 5.247050 2.160776 6.625842 2.583478 3.393019 1.084480 7.763650 3.866832 2.132030 4.232116 3.371101 6.002403 4.407656 4.732472 2.625579 4.004155 5.446444 5.160340 6.735850 6.952493 4.305564 0.000000 11.030061 6.475280 6.065619 8.235784 5.377805 5.332683 4.231246 5.816946 2.813218 6.681040 2.178865 5.205031 7.126221 7.750846 1.095336 8.481122 9.013937 7.776129 9.320813 7.244004 4.412080 4.741079 6.690281 5.173130 3.126997 2.585189 2.524221 3.078139 6.600651 7.744683 0.000000 11.403939 6.836949 6.124204 8.240401 6.727581 6.081456 4.710125 6.531993 3.501768 7.289564 2.181240 6.325739 7.422772 8.528304 1.094399 8.728386 9.690996 8.050799 9.762853 7.104531 4.858687 4.852160 7.534732 5.978929 3.768361 3.773740 2.503650 2.504101 6.677058 8.714475 1.768364 0.000000 11.078837 5.754366 5.053799 7.290935 6.002675 5.333927 4.230866 5.412239 2.812604 6.719707 2.178455 5.576733 7.071536 7.877973 1.095315 8.445146 9.134349 7.039893 9.367295 6.144608 4.749361 4.398743 6.365591 4.670378 2.580424 3.128085 3.078054 2.522434 6.449812 7.935669 1.768441 1.768310 0.000000 2.872104 5.064680 5.595033 4.894674 6.715440 4.713881 4.930986 5.470614 6.443250 3.407987 6.997193 5.768467 2.153099 3.865214 8.520153 1.082718 3.403540 4.617284 2.152336 5.453891 4.685945 4.526034 5.742085 6.452827 6.893362 7.011051 6.816743 6.697383 2.445827 4.949527 8.984905 9.039353 8.893403 0.000000 2.874020 5.540813 6.784818 6.188160 5.308542 4.698567 5.963712 5.163639 7.266343 3.412952 8.475145 4.869898 3.871888 2.152651 9.782799 3.403449 1.082695 5.131983 2.155385 7.051577 5.930751 6.209831 4.622719 6.155732 7.550238 7.322798 8.439841 8.634171 4.952627 2.455569 9.861631 10.637695 10.029767 4.298460 0.000000 5.158587 2.133533 3.239077 2.154015 5.644269 3.614481 4.637103 2.844439 5.687740 3.155132 6.841419 4.678427 3.434592 3.276197 8.016397 3.808511 3.669315 1.078791 3.904139 3.160856 5.308354 4.320894 2.605830 3.761578 5.418389 6.232849 7.304680 6.620395 3.916996 3.667950 8.448792 8.861706 7.861193 4.486142 4.280042 0.000000 8.126169 3.136889 2.101135 2.155378 7.674091 5.223943 4.980667 4.481644 5.426180 5.530575 5.772287 6.584093 5.199091 6.532214 6.664966 5.953474 7.157345 3.144348 6.884155 1.079472 5.800038 4.049350 5.168823 4.675609 4.909847 6.433342 6.491020 4.987668 4.672636 7.057653 7.532572 7.153552 6.274548 6.063688 8.051929 4.174221 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4436704 0.1886143 0.1594580 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 550 RedAO= T EigKep= 2.11D-06 NBF= 550 NBsUse= 547 1.00D-06 EigRej= 9.59D-07 NBFU= 547 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31668859831 -1261.31668860 1 1.256652015604e+03 -6.196240461325e+03 2.056473823630e+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. PT933.400S Tue Jul 27 18:43:07 2021 GINC-BELVIS4 PAULAPLA 27-Jul-2021 0 Wavefunction myclobutanilCONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3166886 RMSD=1.955e-09 Dipole=0.213696,-0.2172259,-0.3326744 Quadrupole=-5.737875,2.3082315,3.4296436,-0.5975414,-12.5358117,-8.8390828 PG=C01 [X(C15H17Cl1N4)] 0 -4.1648156942 2.8580702414 0.7408725507 0 -0.0559678885 -2.0967705226 -0.4217473118 0 0.5116337643 -2.4911858938 -1.5952792095 0 -1.7407273664 -2.505174584 -1.7607371091 0 2.4694603071 0.2868336889 2.880417009 0 1.1237958514 -0.1669642148 0.6740623036 0 2.0484916593 0.1734166485 -0.5299826126 0 0.7437033342 -1.691670533 0.7186768082 0 3.4164420574 -0.5136014892 -0.5377445695 0 -0.1733023614 0.6647979434 0.6909546927 0 4.2462275259 -0.106075382 -1.7601277264 0 1.8715003391 0.0948736612 1.9132381577 0 -0.6876865668 1.2349064415 -0.4755059267 0 -0.9125032272 0.7821411812 1.8741199959 0 5.6192121324 -0.7800388479 -1.7898712997 0 -1.9083683433 1.9088355519 -0.4670639094 0 -2.130523204 1.4533830669 1.9014880328 0 -1.3977904424 -2.1084805407 -0.5450965484 0 -2.616767905 2.0094384189 0.7226948852 0 -0.5380271327 -2.7251942027 -2.3619985763 0 2.1841954355 1.2588604013 -0.5437526384 0 1.5148598942 -0.09601343 -1.4427664734 0 0.162335869 -1.8925291414 1.6176883052 0 1.6390765171 -2.3096603431 0.741293288 0 3.2939756659 -1.6012577284 -0.5431273942 0 3.9719037218 -0.2611813371 0.3726307226 0 4.3712780747 0.9835388858 -1.7658963243 0 3.6924242192 -0.3602969005 -2.6719856684 0 -0.1568014764 1.160104927 -1.4143820794 0 -0.5436704118 0.3452522227 2.7956333361 0 6.2059321504 -0.5197712882 -0.9023008754 0 6.1938716008 -0.4755305311 -2.670070174 0 5.5223420657 -1.8707476467 -1.8160565864 0 -2.2973940622 2.3427792665 -1.3795499092 0 -2.6887202916 1.540121327 2.8251336583 0 -2.0600234952 -1.826828434 0.2585888469 0 -0.4347363009 -3.0700075399 -3.379688936 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/CONF9/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum myclobutanil CONF9 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 1621.8425856538 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 -0.0420884772 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.541006 0.000000 7.479393 1.361952 0.000000 6.395205 2.190457 2.258474 0.000000 7.429840 4.792040 5.619816 6.860124 0.000000 6.093005 2.513323 3.305550 4.427298 2.623880 0.000000 6.886772 3.097453 3.255287 4.800811 3.438154 1.555842 0.000000 6.692846 1.450568 2.459161 3.603010 3.400858 1.572002 2.596184 0.000000 8.395147 3.818051 3.669759 5.662020 3.636110 2.616268 1.530798 3.179618 0.000000 4.554680 2.979620 3.956796 4.303062 3.452651 1.540966 2.582346 2.528757 3.972983 0.000000 9.262117 4.925750 4.434311 6.449752 4.984570 3.959617 2.534051 4.574523 1.532593 5.112171 0.000000 6.741425 3.737726 4.565812 5.771181 1.153187 1.470775 2.450882 2.427065 2.960473 2.449492 4.378736 0.000000 4.025502 3.391464 4.071367 4.092544 4.704109 2.562853 2.935370 3.469842 4.461505 1.396512 5.271811 3.681740 0.000000 4.021351 3.780581 4.977908 4.970371 3.563094 2.547048 3.862350 3.193402 5.122090 1.400024 6.372534 2.867846 2.403389 0.000000 10.740936 5.984414 5.390106 7.559474 5.733302 5.162906 3.904669 5.558280 2.547745 6.464927 1.529771 5.340771 6.750151 7.650395 0.000000 2.729782 4.413425 5.146792 4.602736 5.744728 3.847744 4.321155 4.626349 5.850368 2.428804 6.603857 4.821172 1.394387 2.782504 8.102119 0.000000 2.731029 4.722795 5.896440 5.406849 4.845512 3.837016 5.001453 4.421717 6.370848 2.432688 7.516801 4.226332 2.789195 1.391002 8.869764 2.422154 0.000000 5.828960 1.347531 2.212521 1.323916 5.694497 3.407966 4.133297 2.521279 5.071541 3.273876 6.110717 4.646121 3.418673 3.800501 7.249314 4.050384 4.382870 0.000000 1.765491 4.972765 5.951094 5.226530 5.787301 4.327922 5.167671 4.999099 6.659884 2.789192 7.598718 5.022699 2.399362 2.395111 9.051273 1.388336 1.391109 4.477774 0.000000 7.345355 2.095679 1.320760 1.362502 6.752793 4.303936 4.295149 3.493074 4.884350 4.576636 5.487360 5.660058 4.389037 5.512380 6.482481 5.190650 6.178501 2.102537 6.021067 0.000000 6.672157 4.036518 4.238634 5.572614 3.570875 2.154181 1.093980 3.517723 2.158724 2.726758 2.755829 2.736685 2.872793 3.957640 4.184407 4.144566 4.963249 4.916260 5.021604 5.156472 0.000000 6.764141 2.740987 2.601264 4.062513 4.443844 2.153817 1.091114 2.795110 2.146965 2.825153 2.749762 3.380295 2.749209 4.202973 4.175414 4.085328 5.183964 3.652310 5.117861 3.460047 1.758385 0.000000 6.485464 2.061230 3.286877 3.925652 3.415689 2.189157 3.526784 1.089291 4.139630 2.740695 5.592784 2.637871 3.858089 2.893942 6.528905 4.804621 4.066064 2.675494 4.873375 4.125742 4.323309 3.797785 0.000000 7.771139 2.066679 2.600702 4.209686 3.465136 2.204809 2.819474 1.088171 2.832101 3.483483 4.232036 2.685006 4.411165 4.165704 4.958630 5.642712 5.451278 3.304214 6.063594 3.813511 3.831819 3.112198 1.767153 0.000000 8.784522 3.388567 3.104903 5.258125 3.995669 2.872008 2.168150 2.846790 1.094542 4.322035 2.150219 3.306664 4.888971 5.405381 2.763240 6.276219 6.688211 4.719105 7.041046 4.388140 3.067880 2.498072 3.815905 2.211394 0.000000 8.721900 4.497130 4.562791 6.497763 2.974332 2.865564 2.168663 3.547862 1.095918 4.259284 2.155915 2.629057 4.966830 5.215402 2.767536 6.323896 6.520487 5.752248 6.977740 5.821429 2.519164 3.059414 4.327155 3.126381 1.758978 0.000000 9.091901 5.558377 5.196121 7.037596 5.068583 4.221753 2.753020 5.146761 2.159050 5.175995 1.096782 4.535928 5.226989 6.419394 2.160583 6.478974 7.479564 6.658310 7.488547 6.181530 2.520470 3.070663 6.118464 4.959444 3.055637 2.506417 0.000000 9.151050 4.704185 3.977111 5.911853 5.722202 4.222708 2.752370 4.686588 2.157465 5.225326 1.096728 4.954515 5.153112 6.570966 2.160283 6.432691 7.623176 5.787062 7.546218 4.856496 3.070147 2.514480 5.762861 4.434718 2.496154 3.059023 1.757195 0.000000 4.857199 3.406278 3.716376 4.007874 5.109320 2.786152 2.572748 3.673346 4.042011 2.162879 4.594499 4.040023 1.081167 3.395318 6.104710 2.127439 3.869959 3.602688 3.367477 4.017320 2.499603 2.091194 4.314380 4.462218 4.504672 4.718016 4.545134 4.325474 0.000000 4.863023 4.068521 5.332838 5.506214 3.014889 2.746611 4.220018 3.181216 5.247050 2.160776 6.625842 2.583478 3.393019 1.084480 7.763650 3.866832 2.132030 4.232116 3.371101 6.002403 4.407656 4.732472 2.625579 4.004155 5.446444 5.160340 6.735850 6.952493 4.305564 0.000000 11.030061 6.475280 6.065619 8.235784 5.377805 5.332683 4.231246 5.816946 2.813218 6.681040 2.178865 5.205031 7.126221 7.750846 1.095336 8.481122 9.013937 7.776129 9.320813 7.244004 4.412080 4.741079 6.690281 5.173130 3.126997 2.585189 2.524221 3.078139 6.600651 7.744683 0.000000 11.403939 6.836949 6.124204 8.240401 6.727581 6.081456 4.710125 6.531993 3.501768 7.289564 2.181240 6.325739 7.422772 8.528304 1.094399 8.728386 9.690996 8.050799 9.762853 7.104531 4.858687 4.852160 7.534732 5.978929 3.768361 3.773740 2.503650 2.504101 6.677058 8.714475 1.768364 0.000000 11.078837 5.754366 5.053799 7.290935 6.002675 5.333927 4.230866 5.412239 2.812604 6.719707 2.178455 5.576733 7.071536 7.877973 1.095315 8.445146 9.134349 7.039893 9.367295 6.144608 4.749361 4.398743 6.365591 4.670378 2.580424 3.128085 3.078054 2.522434 6.449812 7.935669 1.768441 1.768310 0.000000 2.872104 5.064680 5.595033 4.894674 6.715440 4.713881 4.930986 5.470614 6.443250 3.407987 6.997193 5.768467 2.153099 3.865214 8.520153 1.082718 3.403540 4.617284 2.152336 5.453891 4.685945 4.526034 5.742085 6.452827 6.893362 7.011051 6.816743 6.697383 2.445827 4.949527 8.984905 9.039353 8.893403 0.000000 2.874020 5.540813 6.784818 6.188160 5.308542 4.698567 5.963712 5.163639 7.266343 3.412952 8.475145 4.869898 3.871888 2.152651 9.782799 3.403449 1.082695 5.131983 2.155385 7.051577 5.930751 6.209831 4.622719 6.155732 7.550238 7.322798 8.439841 8.634171 4.952627 2.455569 9.861631 10.637695 10.029767 4.298460 0.000000 5.158587 2.133533 3.239077 2.154015 5.644269 3.614481 4.637103 2.844439 5.687740 3.155132 6.841419 4.678427 3.434592 3.276197 8.016397 3.808511 3.669315 1.078791 3.904139 3.160856 5.308354 4.320894 2.605830 3.761578 5.418389 6.232849 7.304680 6.620395 3.916996 3.667950 8.448792 8.861706 7.861193 4.486142 4.280042 0.000000 8.126169 3.136889 2.101135 2.155378 7.674091 5.223943 4.980667 4.481644 5.426180 5.530575 5.772287 6.584093 5.199091 6.532214 6.664966 5.953474 7.157345 3.144348 6.884155 1.079472 5.800038 4.049350 5.168823 4.675609 4.909847 6.433342 6.491020 4.987668 4.672636 7.057653 7.532572 7.153552 6.274548 6.063688 8.051929 4.174221 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4436704 0.1886143 0.1594580 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 550 RedAO= T EigKep= 2.11D-06 NBF= 550 NBsUse= 547 1.00D-06 EigRej= 9.59D-07 NBFU= 547 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31668859831 -1261.31668860 1 1.256652015604e+03 -6.196240461325e+03 2.056473823630e+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 5.1307 241.65 0.0017 0.000 74 77 0.15682 75 77 0.37891 76 77 0.12776 76 78 0.55209 -1261.12813939 2 Singlet-A 5.5409 223.76 0.2250 0.000 75 78 -0.20326 76 77 0.64343 76 78 -0.13076 3 Singlet-A 5.8838 210.72 0.0049 0.000 75 78 0.15334 76 79 0.67591 4 Singlet-A 5.9293 209.10 0.0209 0.000 74 77 0.56168 75 77 -0.39412 76 78 0.11961 5 Singlet-A 6.0466 205.05 0.0755 0.000 74 78 0.53240 75 78 -0.43728 6 Singlet-A 6.0855 203.74 0.0004 0.000 76 80 0.45672 76 81 0.49485 76 82 -0.11689 7 Singlet-A 6.2169 199.43 0.0177 0.000 73 77 0.27377 73 79 0.54402 74 77 -0.14942 75 77 -0.13801 75 79 -0.22125 76 78 0.11808 8 Singlet-A 6.2646 197.91 0.1702 0.000 73 77 0.12969 73 79 0.28378 74 77 0.29645 74 79 0.12254 75 77 0.32948 75 79 0.27267 76 78 -0.28585 9 Singlet-A 6.3171 196.27 0.0651 0.000 74 77 -0.15214 75 77 -0.17413 75 79 0.54806 76 78 0.19043 76 80 -0.17687 76 81 0.17130 10 Singlet-A 6.3495 195.27 0.0320 0.000 75 79 0.19519 76 78 0.10332 76 80 0.46579 76 81 -0.41988 PT30210.800S Tue Jul 27 19:15:01 2021 GINC-BELVIS4 PAULAPLA 27-Jul-2021 0 Electronic spectrum myclobutanil CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3166886 RMSD=1.983e-09 PG=C01 [X(C15H17Cl1N4)] 0 -4.1648156942 2.8580702414 0.7408725507 0 -0.0559678885 -2.0967705226 -0.4217473118 0 0.5116337643 -2.4911858938 -1.5952792095 0 -1.7407273664 -2.505174584 -1.7607371091 0 2.4694603071 0.2868336889 2.880417009 0 1.1237958514 -0.1669642148 0.6740623036 0 2.0484916593 0.1734166485 -0.5299826126 0 0.7437033342 -1.691670533 0.7186768082 0 3.4164420574 -0.5136014892 -0.5377445695 0 -0.1733023614 0.6647979434 0.6909546927 0 4.2462275259 -0.106075382 -1.7601277264 0 1.8715003391 0.0948736612 1.9132381577 0 -0.6876865668 1.2349064415 -0.4755059267 0 -0.9125032272 0.7821411812 1.8741199959 0 5.6192121324 -0.7800388479 -1.7898712997 0 -1.9083683433 1.9088355519 -0.4670639094 0 -2.130523204 1.4533830669 1.9014880328 0 -1.3977904424 -2.1084805407 -0.5450965484 0 -2.616767905 2.0094384189 0.7226948852 0 -0.5380271327 -2.7251942027 -2.3619985763 0 2.1841954355 1.2588604013 -0.5437526384 0 1.5148598942 -0.09601343 -1.4427664734 0 0.162335869 -1.8925291414 1.6176883052 0 1.6390765171 -2.3096603431 0.741293288 0 3.2939756659 -1.6012577284 -0.5431273942 0 3.9719037218 -0.2611813371 0.3726307226 0 4.3712780747 0.9835388858 -1.7658963243 0 3.6924242192 -0.3602969005 -2.6719856684 0 -0.1568014764 1.160104927 -1.4143820794 0 -0.5436704118 0.3452522227 2.7956333361 0 6.2059321504 -0.5197712882 -0.9023008754 0 6.1938716008 -0.4755305311 -2.670070174 0 5.5223420657 -1.8707476467 -1.8160565864 0 -2.2973940622 2.3427792665 -1.3795499092 0 -2.6887202916 1.540121327 2.8251336583 0 -2.0600234952 -1.826828434 0.2585888469 0 -0.4347363009 -3.0700075399 -3.379688936 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/CONF9/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point myclobutanil CONF9 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 1621.8425856538 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 -0.0420884772 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.541006 0.000000 7.479393 1.361952 0.000000 6.395205 2.190457 2.258474 0.000000 7.429840 4.792040 5.619816 6.860124 0.000000 6.093005 2.513323 3.305550 4.427298 2.623880 0.000000 6.886772 3.097453 3.255287 4.800811 3.438154 1.555842 0.000000 6.692846 1.450568 2.459161 3.603010 3.400858 1.572002 2.596184 0.000000 8.395147 3.818051 3.669759 5.662020 3.636110 2.616268 1.530798 3.179618 0.000000 4.554680 2.979620 3.956796 4.303062 3.452651 1.540966 2.582346 2.528757 3.972983 0.000000 9.262117 4.925750 4.434311 6.449752 4.984570 3.959617 2.534051 4.574523 1.532593 5.112171 0.000000 6.741425 3.737726 4.565812 5.771181 1.153187 1.470775 2.450882 2.427065 2.960473 2.449492 4.378736 0.000000 4.025502 3.391464 4.071367 4.092544 4.704109 2.562853 2.935370 3.469842 4.461505 1.396512 5.271811 3.681740 0.000000 4.021351 3.780581 4.977908 4.970371 3.563094 2.547048 3.862350 3.193402 5.122090 1.400024 6.372534 2.867846 2.403389 0.000000 10.740936 5.984414 5.390106 7.559474 5.733302 5.162906 3.904669 5.558280 2.547745 6.464927 1.529771 5.340771 6.750151 7.650395 0.000000 2.729782 4.413425 5.146792 4.602736 5.744728 3.847744 4.321155 4.626349 5.850368 2.428804 6.603857 4.821172 1.394387 2.782504 8.102119 0.000000 2.731029 4.722795 5.896440 5.406849 4.845512 3.837016 5.001453 4.421717 6.370848 2.432688 7.516801 4.226332 2.789195 1.391002 8.869764 2.422154 0.000000 5.828960 1.347531 2.212521 1.323916 5.694497 3.407966 4.133297 2.521279 5.071541 3.273876 6.110717 4.646121 3.418673 3.800501 7.249314 4.050384 4.382870 0.000000 1.765491 4.972765 5.951094 5.226530 5.787301 4.327922 5.167671 4.999099 6.659884 2.789192 7.598718 5.022699 2.399362 2.395111 9.051273 1.388336 1.391109 4.477774 0.000000 7.345355 2.095679 1.320760 1.362502 6.752793 4.303936 4.295149 3.493074 4.884350 4.576636 5.487360 5.660058 4.389037 5.512380 6.482481 5.190650 6.178501 2.102537 6.021067 0.000000 6.672157 4.036518 4.238634 5.572614 3.570875 2.154181 1.093980 3.517723 2.158724 2.726758 2.755829 2.736685 2.872793 3.957640 4.184407 4.144566 4.963249 4.916260 5.021604 5.156472 0.000000 6.764141 2.740987 2.601264 4.062513 4.443844 2.153817 1.091114 2.795110 2.146965 2.825153 2.749762 3.380295 2.749209 4.202973 4.175414 4.085328 5.183964 3.652310 5.117861 3.460047 1.758385 0.000000 6.485464 2.061230 3.286877 3.925652 3.415689 2.189157 3.526784 1.089291 4.139630 2.740695 5.592784 2.637871 3.858089 2.893942 6.528905 4.804621 4.066064 2.675494 4.873375 4.125742 4.323309 3.797785 0.000000 7.771139 2.066679 2.600702 4.209686 3.465136 2.204809 2.819474 1.088171 2.832101 3.483483 4.232036 2.685006 4.411165 4.165704 4.958630 5.642712 5.451278 3.304214 6.063594 3.813511 3.831819 3.112198 1.767153 0.000000 8.784522 3.388567 3.104903 5.258125 3.995669 2.872008 2.168150 2.846790 1.094542 4.322035 2.150219 3.306664 4.888971 5.405381 2.763240 6.276219 6.688211 4.719105 7.041046 4.388140 3.067880 2.498072 3.815905 2.211394 0.000000 8.721900 4.497130 4.562791 6.497763 2.974332 2.865564 2.168663 3.547862 1.095918 4.259284 2.155915 2.629057 4.966830 5.215402 2.767536 6.323896 6.520487 5.752248 6.977740 5.821429 2.519164 3.059414 4.327155 3.126381 1.758978 0.000000 9.091901 5.558377 5.196121 7.037596 5.068583 4.221753 2.753020 5.146761 2.159050 5.175995 1.096782 4.535928 5.226989 6.419394 2.160583 6.478974 7.479564 6.658310 7.488547 6.181530 2.520470 3.070663 6.118464 4.959444 3.055637 2.506417 0.000000 9.151050 4.704185 3.977111 5.911853 5.722202 4.222708 2.752370 4.686588 2.157465 5.225326 1.096728 4.954515 5.153112 6.570966 2.160283 6.432691 7.623176 5.787062 7.546218 4.856496 3.070147 2.514480 5.762861 4.434718 2.496154 3.059023 1.757195 0.000000 4.857199 3.406278 3.716376 4.007874 5.109320 2.786152 2.572748 3.673346 4.042011 2.162879 4.594499 4.040023 1.081167 3.395318 6.104710 2.127439 3.869959 3.602688 3.367477 4.017320 2.499603 2.091194 4.314380 4.462218 4.504672 4.718016 4.545134 4.325474 0.000000 4.863023 4.068521 5.332838 5.506214 3.014889 2.746611 4.220018 3.181216 5.247050 2.160776 6.625842 2.583478 3.393019 1.084480 7.763650 3.866832 2.132030 4.232116 3.371101 6.002403 4.407656 4.732472 2.625579 4.004155 5.446444 5.160340 6.735850 6.952493 4.305564 0.000000 11.030061 6.475280 6.065619 8.235784 5.377805 5.332683 4.231246 5.816946 2.813218 6.681040 2.178865 5.205031 7.126221 7.750846 1.095336 8.481122 9.013937 7.776129 9.320813 7.244004 4.412080 4.741079 6.690281 5.173130 3.126997 2.585189 2.524221 3.078139 6.600651 7.744683 0.000000 11.403939 6.836949 6.124204 8.240401 6.727581 6.081456 4.710125 6.531993 3.501768 7.289564 2.181240 6.325739 7.422772 8.528304 1.094399 8.728386 9.690996 8.050799 9.762853 7.104531 4.858687 4.852160 7.534732 5.978929 3.768361 3.773740 2.503650 2.504101 6.677058 8.714475 1.768364 0.000000 11.078837 5.754366 5.053799 7.290935 6.002675 5.333927 4.230866 5.412239 2.812604 6.719707 2.178455 5.576733 7.071536 7.877973 1.095315 8.445146 9.134349 7.039893 9.367295 6.144608 4.749361 4.398743 6.365591 4.670378 2.580424 3.128085 3.078054 2.522434 6.449812 7.935669 1.768441 1.768310 0.000000 2.872104 5.064680 5.595033 4.894674 6.715440 4.713881 4.930986 5.470614 6.443250 3.407987 6.997193 5.768467 2.153099 3.865214 8.520153 1.082718 3.403540 4.617284 2.152336 5.453891 4.685945 4.526034 5.742085 6.452827 6.893362 7.011051 6.816743 6.697383 2.445827 4.949527 8.984905 9.039353 8.893403 0.000000 2.874020 5.540813 6.784818 6.188160 5.308542 4.698567 5.963712 5.163639 7.266343 3.412952 8.475145 4.869898 3.871888 2.152651 9.782799 3.403449 1.082695 5.131983 2.155385 7.051577 5.930751 6.209831 4.622719 6.155732 7.550238 7.322798 8.439841 8.634171 4.952627 2.455569 9.861631 10.637695 10.029767 4.298460 0.000000 5.158587 2.133533 3.239077 2.154015 5.644269 3.614481 4.637103 2.844439 5.687740 3.155132 6.841419 4.678427 3.434592 3.276197 8.016397 3.808511 3.669315 1.078791 3.904139 3.160856 5.308354 4.320894 2.605830 3.761578 5.418389 6.232849 7.304680 6.620395 3.916996 3.667950 8.448792 8.861706 7.861193 4.486142 4.280042 0.000000 8.126169 3.136889 2.101135 2.155378 7.674091 5.223943 4.980667 4.481644 5.426180 5.530575 5.772287 6.584093 5.199091 6.532214 6.664966 5.953474 7.157345 3.144348 6.884155 1.079472 5.800038 4.049350 5.168823 4.675609 4.909847 6.433342 6.491020 4.987668 4.672636 7.057653 7.532572 7.153552 6.274548 6.063688 8.051929 4.174221 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4436704 0.1886143 0.1594580 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= 1.18D-06 NBF= 941 NBsUse= 937 1.00D-06 EigRej= 9.80D-07 NBFU= 937 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1042 1036 1038 1038 1042 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.32125763982 -1261.37449728052 -0.053239640699 -1261.37447793221 0.000019348306 -1261.37476041988 -0.000282487670 -1261.37479269652 -0.000032276638 -1261.37479613401 -0.000003437490 -1261.37479677638 -0.000000642366 -1261.37479682155 -0.000000045170 -1261.37479682873 -0.000000007184 -1261.37479682901 -0.000000000281 -1261.37479682913 -0.000000000123 -1261.37479682903 0.000000000104 -1261.37479683 12 1.256398847182e+03 -6.196332888772e+03 2.056761311268e+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. PT29549.700S Tue Jul 27 19:46:14 2021 GINC-BELVIS4 PAULAPLA 27-Jul-2021 0 Single Point myclobutanil CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3747968 RMSD=3.821e-09 Dipole=0.1996912,-0.2186679,-0.3538481 Quadrupole=-5.7497282,2.5027551,3.2469731,-0.4755657,-12.4528604,-8.6944482 PG=C01 [X(C15H17Cl1N4)] 0 -4.1648156942 2.8580702414 0.7408725507 0 -0.0559678885 -2.0967705226 -0.4217473118 0 0.5116337643 -2.4911858938 -1.5952792095 0 -1.7407273664 -2.505174584 -1.7607371091 0 2.4694603071 0.2868336889 2.880417009 0 1.1237958514 -0.1669642148 0.6740623036 0 2.0484916593 0.1734166485 -0.5299826126 0 0.7437033342 -1.691670533 0.7186768082 0 3.4164420574 -0.5136014892 -0.5377445695 0 -0.1733023614 0.6647979434 0.6909546927 0 4.2462275259 -0.106075382 -1.7601277264 0 1.8715003391 0.0948736612 1.9132381577 0 -0.6876865668 1.2349064415 -0.4755059267 0 -0.9125032272 0.7821411812 1.8741199959 0 5.6192121324 -0.7800388479 -1.7898712997 0 -1.9083683433 1.9088355519 -0.4670639094 0 -2.130523204 1.4533830669 1.9014880328 0 -1.3977904424 -2.1084805407 -0.5450965484 0 -2.616767905 2.0094384189 0.7226948852 0 -0.5380271327 -2.7251942027 -2.3619985763 0 2.1841954355 1.2588604013 -0.5437526384 0 1.5148598942 -0.09601343 -1.4427664734 0 0.162335869 -1.8925291414 1.6176883052 0 1.6390765171 -2.3096603431 0.741293288 0 3.2939756659 -1.6012577284 -0.5431273942 0 3.9719037218 -0.2611813371 0.3726307226 0 4.3712780747 0.9835388858 -1.7658963243 0 3.6924242192 -0.3602969005 -2.6719856684 0 -0.1568014764 1.160104927 -1.4143820794 0 -0.5436704118 0.3452522227 2.7956333361 0 6.2059321504 -0.5197712882 -0.9023008754 0 6.1938716008 -0.4755305311 -2.670070174 0 5.5223420657 -1.8707476467 -1.8160565864 0 -2.2973940622 2.3427792665 -1.3795499092 0 -2.6887202916 1.540121327 2.8251336583 0 -2.0600234952 -1.826828434 0.2585888469 0 -0.4347363009 -3.0700075399 -3.379688936