Gaussian 16 GINC-CIBELES2-327 PAULAPLA Optimization myclobutanil CONF59 gas 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 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-2588648/Gau-4966.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2588648/" chk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF59/opt-b3ly #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF59 gas 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 1.7241 1.3369 1.4337 1.3441 1.3092 1.3058 1.3509 1.1494 1.5475 1.5509 1.5245 1.4656 1.5247 1.0925 1.093 1.0882 1.0911 1.5245 1.0943 1.0932 1.3927 1.3901 1.5213 1.0939 1.0943 1.3846 1.0823 1.3859 1.0822 1.0908 1.0897 1.091 1.3859 1.0811 1.3838 1.0809 1.0796 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 120.7582 109.6106 129.4867 102.6836 102.7342 109.7898 111.7992 107.4718 108.6198 109.0811 110.0446 115.9081 107.6745 108.3242 109.5136 108.7818 106.2074 113.456 107.65 108.7349 110.7216 108.0464 108.0941 111.6804 110.6432 110.1213 108.7157 109.2293 106.2897 119.9561 121.7368 118.1485 112.513 109.3207 109.5848 109.5511 109.6115 106.053 121.3055 120.8097 117.8848 121.1845 120.3872 118.4274 111.2413 111.403 111.3553 107.5857 107.5018 107.5527 119.4269 120.2817 120.2913 119.5991 120.0364 120.3633 110.1035 123.3406 126.5559 119.7077 119.9585 120.3338 114.8637 121.7842 123.3502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 5 5 12 12 6 6 3 3 -1 -2 182.1431 estimate D2E/DX2|estimate D2E/DX2 181.077 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 176.4638 0.4348 -87.6618 35.2133 152.0899 87.4894 -149.6354 -32.7588 -0.7006 179.3449 -176.2782 3.7672 -0.0441 179.4733 0.6201 -179.4272 -0.3621 -179.871 -63.8849 173.1222 58.6581 175.4931 52.5002 -61.9639 54.6364 -68.3565 177.1794 -177.159 61.6752 -56.5212 -54.6323 -175.7981 66.0054 65.3185 -55.8474 -174.0438 46.2753 -138.3887 -75.0261 100.3099 165.6247 -19.0393 -178.0682 60.6825 -56.5271 -56.0463 -177.2956 65.4947 59.6306 -61.6187 -178.8283 179.7931 57.8424 -57.9914 -57.8459 -179.7966 64.3696 57.7375 -64.2132 179.9531 176.0106 -4.0111 0.5089 -179.5128 -175.8563 3.7806 -0.4391 179.1978 -59.9475 -179.9819 59.9482 61.8725 -58.1619 -178.2318 177.852 57.8176 -62.2522 -0.2752 179.6371 179.7459 -0.3418 0.1378 179.7268 -179.5061 0.0829 -179.9689 -0.0408 0.1188 -179.9531 -179.9636 0.1085 0.4487 -179.4792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1628.2132947439 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= 1.12D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.98D-07 NBFU= 548 Berny optimization. local minimum Step number 16 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00136 0.00301 0.00437 0.00462 0.00483 0.00567 0.01599 0.01798 0.02094 0.02249 0.02261 0.02273 0.02285 0.02288 0.02290 0.02304 0.02606 0.02624 0.03285 0.03595 0.03647 0.04581 0.04722 0.04852 0.04893 0.05227 0.05411 0.05553 0.05596 0.06135 0.06971 0.07150 0.07404 0.07730 0.08276 0.08398 0.08553 0.08989 0.09857 0.12080 0.12238 0.12652 0.13030 0.15476 0.15812 0.15995 0.16000 0.16001 0.16005 0.16018 0.16060 0.16071 0.17826 0.20025 0.20468 0.21896 0.21987 0.22021 0.22901 0.23416 0.23532 0.24036 0.24997 0.25197 0.28125 0.28391 0.29272 0.29874 0.30044 0.30260 0.30745 0.32570 0.34314 0.34323 0.34365 0.34479 0.34525 0.34640 0.34701 0.34727 0.34748 0.34857 0.35022 0.35522 0.35772 0.35844 0.35867 0.35905 0.36123 0.36714 0.36797 0.41124 0.43427 0.43656 0.47006 0.47801 0.48037 0.48333 0.50201 0.52461 0.55533 0.60077 0.69277 1.35795 -3.50354913e-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 3.31685 2.57074 2.73853 2.56150 2.49624 2.49132 2.57737 2.17743 2.95287 2.95653 2.90482 2.77913 2.89653 2.06708 2.06688 2.05564 2.06209 2.89788 2.07072 2.06903 2.64605 2.63791 2.89303 2.07173 2.07300 2.62837 2.04744 2.63328 2.04641 2.06758 2.06558 2.06833 2.63117 2.04543 2.62516 2.04507 2.03863 2.03909 2.10423 1.90925 2.26840 1.78948 1.79495 1.91246 1.93712 1.87976 1.90703 1.90260 1.92443 2.02692 1.86931 1.88413 1.91222 1.90632 1.85741 1.98879 1.86274 1.89767 1.92822 1.88633 1.89837 1.95318 1.92741 1.91657 1.89780 1.90726 1.85909 2.08727 2.12964 2.06466 1.96612 1.90388 1.90985 1.91307 1.91321 1.85433 2.11645 2.10546 2.06125 2.11435 2.09608 2.07273 1.93760 1.94335 1.93948 1.88156 1.87845 1.88066 2.08044 2.10621 2.09653 2.08350 2.10198 2.09767 1.92439 2.14627 2.21249 2.08564 2.09057 2.10697 2.00669 2.12364 2.15283 3.18001 3.15918 3.09559 0.00357 -1.66028 0.47292 2.51794 1.42028 -2.72970 -0.68469 -0.00615 3.12679 -3.09204 0.04091 0.00003 3.13447 0.00570 -3.12683 -0.00360 -3.13791 -1.09622 3.04432 1.05038 3.07925 0.93660 -1.05734 0.97117 -1.17149 3.11776 -3.11998 1.06643 -1.00868 -0.99412 -3.09089 1.11719 1.11005 -0.98672 -3.06183 0.93331 -2.27037 -1.17761 1.90189 3.01481 -0.18888 -3.05988 1.10650 -0.93857 -0.93988 -3.05668 1.18142 1.08836 -1.02844 -3.07352 -3.13205 1.02267 -0.99916 -0.99824 -3.12670 1.13465 1.02448 -1.10398 -3.12581 3.08444 -0.04927 0.00264 -3.13108 -3.08406 0.04854 -0.00379 3.12881 -1.03913 -3.13565 1.05088 1.08413 -1.01239 -3.10904 3.11307 1.01654 -1.08011 -0.00132 3.14105 3.13259 -0.00823 0.00361 3.13613 -3.12911 0.00341 -3.13862 0.00109 0.00221 -3.14127 3.13749 -0.00222 0.00495 -3.13475 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00006 -0.00009 -0.00010 -0.00008 0.00010 0.00012 -0.00001 0.00002 -0.00010 -0.00013 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00005 -0.00002 -0.00005 -0.00002 0.00005 0.00001 0.00004 0.00000 3.31683 2.57077 2.73851 2.56149 2.49623 2.49133 2.57739 2.17743 2.95287 2.95652 2.90482 2.77915 2.89651 2.06709 2.06689 2.05564 2.06210 2.89787 2.07073 2.06904 2.64605 2.63791 2.89301 2.07173 2.07300 2.62836 2.04745 2.63328 2.04641 2.06759 2.06559 2.06833 2.63118 2.04543 2.62516 2.04507 2.03863 2.03909 2.10422 1.90926 2.26841 1.78946 1.79493 1.91250 1.93706 1.87977 1.90705 1.90262 1.92441 2.02694 1.86931 1.88412 1.91222 1.90634 1.85739 1.98881 1.86274 1.89768 1.92823 1.88634 1.89832 1.95318 1.92742 1.91657 1.89780 1.90726 1.85907 2.08726 2.12966 2.06466 1.96613 1.90388 1.90985 1.91308 1.91322 1.85431 2.11645 2.10546 2.06125 2.11435 2.09609 2.07272 1.93760 1.94335 1.93949 1.88155 1.87844 1.88065 2.08044 2.10620 2.09654 2.08350 2.10196 2.09769 1.92440 2.14630 2.21245 2.08565 2.09058 2.10696 2.00671 2.12363 2.15281 3.18001 3.15918 3.09560 0.00357 -1.66024 0.47298 2.51794 1.42033 -2.72963 -0.68467 -0.00616 3.12677 -3.09205 0.04088 0.00003 3.13447 0.00571 -3.12681 -0.00360 -3.13791 -1.09628 3.04425 1.05034 3.07918 0.93652 -1.05739 0.97114 -1.17151 3.11776 -3.11998 1.06641 -1.00864 -0.99416 -3.09095 1.11718 1.11001 -0.98678 -3.06184 0.93341 -2.27017 -1.17753 1.90208 3.01487 -0.18871 -3.06001 1.10636 -0.93870 -0.94001 -3.05682 1.18130 1.08822 -1.02860 -3.07366 -3.13213 1.02258 -0.99924 -0.99830 -3.12678 1.13459 1.02439 -1.10408 -3.12590 3.08454 -0.04915 0.00263 -3.13106 -3.08416 0.04841 -0.00379 3.12879 -1.03916 -3.13568 1.05086 1.08410 -1.01242 -3.10907 3.11303 1.01651 -1.08014 -0.00130 3.14106 3.13258 -0.00824 0.00361 3.13613 -3.12908 0.00344 -3.13867 0.00107 0.00215 -3.14129 3.13753 -0.00221 0.00499 -3.13475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000785 0.000183 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.374725e-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 1.7552 1.3604 1.4492 1.3555 1.321 1.3184 1.3639 1.1522 1.5626 1.5645 1.5372 1.4707 1.5328 1.0939 1.0937 1.0878 1.0912 1.5335 1.0958 1.0949 1.4002 1.3959 1.5309 1.0963 1.097 1.3909 1.0835 1.3935 1.0829 1.0941 1.0931 1.0945 1.3924 1.0824 1.3892 1.0822 1.0788 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 120.5637 109.3921 129.9695 102.5294 102.8428 109.5762 110.9889 107.7022 109.2649 109.0111 110.2619 116.1341 107.1038 107.9526 109.5622 109.2243 106.422 113.9491 106.7274 108.7287 110.479 108.0785 108.7688 111.9088 110.4323 109.8111 108.736 109.278 106.5182 119.5917 122.0195 118.2963 112.6507 109.0842 109.4263 109.6111 109.619 106.245 121.2634 120.634 118.1011 121.1433 120.0963 118.7584 111.016 111.3455 111.124 107.8054 107.6272 107.7537 119.2003 120.6772 120.1225 119.3755 120.4345 120.1879 110.2595 122.9723 126.7661 119.4984 119.7807 120.7208 114.975 121.6755 123.3482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 5 12 6 3 -1 182.2011 -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 1 177.3641 0.2047 -95.127 27.0966 144.2672 81.376 -156.4004 -39.2297 -0.3525 179.152 -177.1607 2.3439 0.0017 179.5919 0.3268 -179.1543 -0.2063 -179.7888 -62.8086 174.4266 60.1821 176.4282 53.6634 -60.5811 55.6437 -67.1212 178.6344 -178.7617 61.102 -57.793 -56.9586 -177.0949 64.0102 63.6013 -56.535 -175.4299 53.475 -130.0826 -67.4719 108.9705 172.7357 -10.8218 -175.3179 63.398 -53.7763 -53.851 -175.1351 67.6906 62.3587 -58.9254 -176.0997 -179.4533 58.5946 -57.2478 -57.1948 -179.1468 65.0107 58.6985 -63.2535 -179.0959 176.7254 -2.8232 0.151 -179.3977 -176.7038 2.7811 -0.2171 179.2678 -59.5377 -179.6595 60.2113 62.116 -58.0058 -178.1351 178.3655 58.2437 -61.8855 -0.0754 179.9687 179.4843 -0.4715 0.2071 179.6868 -179.2846 0.1951 -179.8298 0.0624 0.1263 -179.9815 179.7647 -0.1271 0.2837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0417823229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 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5.572522 4.909309 6.210227 6.734347 4.299131 0.000000 10.985211 7.001864 7.211092 9.143849 5.325682 5.323902 4.235930 5.759081 2.810683 6.662208 2.177667 5.184246 7.276003 7.566107 1.094117 8.593588 8.843596 8.255734 9.292025 8.519782 4.420387 4.768573 5.115074 6.102175 3.111407 2.592743 2.524469 3.077703 6.904312 7.435460 0.000000 11.313499 7.895691 8.337207 10.085173 6.664387 6.092282 4.716284 6.517450 3.502568 7.265208 2.180986 6.307876 7.572802 8.324128 1.093059 8.825975 9.484035 9.051282 9.699446 9.634858 4.837201 4.894840 5.993860 6.582031 3.765949 3.780274 2.502780 2.504716 7.013024 8.395424 1.767277 0.000000 11.011413 6.716638 7.060723 8.896014 6.046239 5.364170 4.235639 5.407577 2.817710 6.711488 2.179318 5.624170 7.076916 7.834972 1.094513 8.422951 9.075040 7.930663 9.325168 8.368219 4.737820 4.413482 4.702488 5.487969 2.578543 3.145080 3.078288 2.525247 6.482724 7.884891 1.766445 1.767016 0.000000 2.861603 5.385314 6.670443 5.927802 6.877040 4.693262 5.042929 5.106099 6.517563 3.414000 7.187954 5.871066 2.154597 3.866444 8.668455 1.082393 3.396466 4.867393 2.150087 6.874030 5.053082 4.493298 6.132771 4.592347 6.777909 7.159569 7.205749 6.802682 2.453589 4.949175 9.195496 9.246815 8.883685 0.000000 2.866082 5.218230 5.848924 5.092526 5.193627 4.718826 5.790593 5.557389 7.142084 3.409165 8.206083 4.808195 3.862832 2.154230 9.562305 3.397227 1.082203 4.728620 2.147758 5.727383 5.537544 6.080268 6.501812 5.894780 7.624269 7.147030 7.993627 8.404931 4.945949 2.462728 9.606586 10.338452 9.957037 4.288274 0.000000 4.972433 2.143085 3.243573 2.145788 5.305816 3.537152 4.771738 2.881161 5.831711 2.994479 7.123201 4.407040 2.968647 3.384796 8.278940 3.354670 3.730903 1.078797 3.708672 3.154931 5.385574 4.637854 3.828834 2.744842 5.635098 6.191325 7.527543 7.065133 3.315078 3.962099 8.574301 9.188718 8.172326 3.919811 4.477682 0.000000 8.173113 3.132064 2.099090 2.154661 5.102130 5.283959 6.724727 4.465113 7.099669 5.581928 8.629864 4.990102 6.438230 5.428846 9.295172 7.072852 6.162879 3.137640 6.939804 1.079041 7.389657 7.159238 4.595434 5.159332 6.750650 6.862714 9.105110 9.020257 6.865369 5.061229 9.152528 10.375761 9.071731 7.887104 6.384648 4.166452 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3847791 0.1991026 0.1500414 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 564 564 565 565 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 1612.0776203835 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 -0.0411087290 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1613.4272364885 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 -0.0414003335 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1616.7182332734 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 -0.0415729133 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1614.7898032415 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 -0.0413673200 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1614.2698387367 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 -0.0413325001 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1614.0597160175 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 -0.0413086652 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1613.7044211705 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 -0.0412794074 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1612.9473709647 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 -0.0412363179 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1611.9133922929 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 -0.0411655249 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1611.4008257421 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 -0.0411454492 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1611.2586312026 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 -0.0411485971 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1611.2238710458 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 -0.0411555918 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1611.2722929561 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 -0.0411582349 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1611.2754805485 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 -0.0411582111 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1611.2470408079 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 -0.0411570196 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= 1.21D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.65D-07 NBFU= 548 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 565 565 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1260.76847972531 -1260.95370257684 -0.185222851534 -1261.20837744333 -0.254674866487 -1260.78766322514 0.420714218187 -1261.23893706360 -0.451273838460 -1261.28274318649 -0.043806122888 -1261.28306184886 -0.000318662374 -1261.28307600527 -0.000014156411 -1261.28307886610 -0.000002860830 -1261.28307919221 -0.000000326107 -1261.28307921356 -0.000000021347 -1261.28307921687 -0.000000003311 -1261.28307921705 -0.000000000177 -1261.28307921705 -0.000000000000 -1261.28307921719 -0.000000000147 -1261.28307921707 0.000000000119 -1261.28307922 16 1.257239922126e+03 -6.210120684220e+03 2.063426170456e+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. -7.79274382e-01 -1.47363492e+00 -1.48170210e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012277803 0.007920229 0.000289545 0.005009966 0.007640255 -0.007362965 0.013028603 -0.010423393 0.009275234 -0.015431417 -0.002904701 0.000137510 0.001591378 -0.002176798 0.005879486 0.000795719 0.000286382 0.003082088 0.001902236 0.003200774 -0.001955318 0.007042799 0.000395020 -0.006746946 0.000673792 -0.001883771 0.000426097 0.000392637 0.001075353 0.000400276 0.000555421 0.002019281 -0.000484213 -0.000467670 0.000574838 -0.001144735 0.003222417 0.001169570 -0.004342028 0.000511591 -0.002975073 0.004365440 0.003343218 -0.000716461 -0.000247705 0.000069293 0.003055121 -0.004459698 -0.002616820 -0.001457165 0.004645249 -0.004271299 0.012270087 -0.011063755 0.005110731 -0.003463387 -0.000123667 -0.007835041 -0.013579102 0.008643424 -0.000126352 0.000600202 0.000848788 -0.000227822 -0.000045382 -0.000623629 -0.000078474 -0.000574816 0.000544538 -0.000734838 0.000524873 -0.000255730 -0.000112086 -0.000713934 -0.000809583 -0.000271287 -0.000371159 0.001080856 -0.000147559 0.001272496 0.001316523 -0.000489146 0.000700915 -0.001720460 0.000291062 -0.000254336 -0.000418384 0.000769012 -0.000654974 0.000229509 0.000208084 -0.000911764 0.002122582 0.001867211 0.001413285 -0.000597978 -0.000303584 -0.001799590 -0.001626714 -0.000682781 0.000818108 -0.000552363 -0.001052215 0.000290067 0.000565946 0.000816224 0.000220937 0.000336698 -0.000075202 -0.000541988 0.000346082 0.015431417 0.004196743 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.28576220120 -1261.28576536985 -0.000003168650 -1261.28576539286 -0.000000023008 -1261.28576540650 -0.000000013639 -1261.28576541054 -0.000000004040 -1261.28576541115 -0.000000000614 -1261.28576541117 -0.000000000023 -1261.28576541117 0.000000000000 -1261.28576541127 -0.000000000098 -1261.28576541135 -0.000000000076 -1261.28576541 10 1.256697177735e+03 -6.175725995086e+03 2.046537168151e+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) PT100707.400S Tue Jul 27 11:07:53 2021 -7.43207838e-01 -1.53722401e+00 -1.45141763e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1261.2857654 4.511E-9 4.417E-6 0.1233175,-3.8539906,3.7306732,0.9225904,-6.7391299,1.0140503 C01 [X(C15H17Cl1N4)] 1.0628932 1.2695887 -1.5101096 0.000007696 -0.000003326 -0.000000035 0.000001404 0.000006055 -0.000005620 0.000007116 -0.000010731 0.000008990 -0.000015539 0.000000537 -0.000002114 0.000000708 -0.000000890 0.000002387 0.000003306 -0.000005048 -0.000014020 0.000001435 -0.000001278 0.000003532 -0.000008464 0.000001592 0.000012979 -0.000000583 0.000007157 -0.000000950 -0.000002259 -0.000003282 0.000005490 0.000002317 -0.000006312 -0.000000413 -0.000002465 0.000000022 0.000005065 -0.000001214 0.000006000 -0.000001590 0.000007405 0.000001503 -0.000000084 -0.000006351 0.000003139 0.000000283 0.000008754 -0.000004421 -0.000000538 0.000001229 0.000000987 -0.000003483 0.000006556 0.000004799 -0.000002572 -0.000016913 0.000006971 0.000004036 0.000008157 0.000001889 0.000000091 -0.000000412 0.000000625 -0.000000265 -0.000002094 0.000002908 -0.000002060 0.000000210 -0.000000104 -0.000003962 0.000002017 -0.000001593 -0.000003721 -0.000000030 -0.000002136 0.000000324 0.000000485 -0.000001340 0.000000294 -0.000000621 0.000001842 0.000000262 -0.000000142 0.000001094 -0.000001178 0.000000054 -0.000000878 -0.000001913 -0.000001910 -0.000001079 0.000000532 0.000001130 -0.000000863 0.000000558 0.000000805 0.000000361 -0.000000717 0.000000669 -0.000001495 -0.000000774 0.000000110 -0.000000593 -0.000001824 0.000000640 -0.000001198 0.000001620 -0.000002868 -0.000001792 0.000001371 -0.000000336 0.000000880 0.000000020 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-327 PAULAPLA Optimization myclobutanil CONF59 gas 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 CONF59 gas 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/gas/CONF59/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 1.7552 1.3604 1.4492 1.3555 1.321 1.3184 1.3639 1.1522 1.5626 1.5645 1.5372 1.4707 1.5328 1.0939 1.0937 1.0878 1.0912 1.5335 1.0958 1.0949 1.4002 1.3959 1.5309 1.0963 1.097 1.3909 1.0835 1.3935 1.0829 1.0941 1.0931 1.0945 1.3924 1.0824 1.3892 1.0822 1.0788 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 120.5637 109.3921 129.9695 102.5294 102.8428 109.5762 110.9889 107.7022 109.2649 109.0111 110.2619 116.1341 107.1038 107.9526 109.5622 109.2243 106.422 113.9491 106.7274 108.7287 110.479 108.0785 108.7688 111.9088 110.4323 109.8111 108.736 109.278 106.5182 119.5917 122.0195 118.2963 112.6507 109.0842 109.4263 109.6111 109.619 106.245 121.2634 120.634 118.1011 121.1433 120.0963 118.7584 111.016 111.3455 111.124 107.8054 107.6272 107.7537 119.2003 120.6772 120.1225 119.3755 120.4345 120.1879 110.2595 122.9723 126.7661 119.4984 119.7807 120.7208 114.975 121.6755 123.3482 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 5 5 12 12 6 6 3 3 -1 -2 182.2011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.0079 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 16 177.3641 0.2047 -95.127 27.0966 144.2672 81.376 -156.4004 -39.2297 -0.3525 179.152 -177.1607 2.3439 0.0017 179.5919 0.3268 -179.1543 -0.2063 -179.7888 -62.8086 174.4266 60.1821 176.4282 53.6634 -60.5811 55.6437 -67.1212 178.6344 -178.7617 61.102 -57.793 -56.9586 -177.0949 64.0102 63.6013 -56.535 -175.4299 53.475 -130.0826 -67.4719 108.9705 172.7357 -10.8218 -175.3179 63.398 -53.7763 -53.851 -175.1351 67.6906 62.3587 -58.9254 -176.0997 -179.4533 58.5946 -57.2478 -57.1948 -179.1468 65.0107 58.6985 -63.2535 -179.0959 176.7254 -2.8232 0.151 -179.3977 -176.7038 2.7811 -0.2171 179.2678 -59.5377 -179.6595 60.2113 62.116 -58.0058 -178.1351 178.3655 58.2437 -61.8855 -0.0754 179.9687 179.4843 -0.4715 0.2071 179.6868 -179.2846 0.1951 -179.8298 0.0624 0.1263 -179.9815 179.7647 -0.1271 0.2837 -179.6082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00108 0.00131 0.00232 0.00293 0.00336 0.00423 0.00600 0.00715 0.01532 0.01736 0.01770 0.02132 0.02241 0.02343 0.02525 0.02619 0.02815 0.02990 0.03439 0.03689 0.03719 0.03860 0.03903 0.03983 0.04023 0.04325 0.04564 0.04595 0.05205 0.05773 0.05887 0.06352 0.06743 0.07101 0.07218 0.07365 0.07738 0.07957 0.08262 0.08499 0.09868 0.10850 0.11417 0.11626 0.11676 0.11855 0.12126 0.12180 0.12338 0.12921 0.13678 0.13841 0.16016 0.16157 0.17331 0.17662 0.18049 0.18540 0.18760 0.19883 0.20594 0.21182 0.22409 0.22935 0.23172 0.25353 0.25765 0.26161 0.26345 0.28034 0.28807 0.29248 0.29626 0.31506 0.31757 0.32022 0.32476 0.32907 0.32978 0.33057 0.33138 0.33322 0.33501 0.33770 0.33874 0.34128 0.34260 0.35155 0.36003 0.36135 0.36221 0.36414 0.36979 0.37048 0.38720 0.41232 0.41378 0.42700 0.45797 0.46480 0.46672 0.50602 0.50999 0.60370 1.25250 Angle between quadratic step and forces= 75.26 degrees. 1 2 0.00025026 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.31685 2.57074 2.73853 2.56150 2.49624 2.49132 2.57737 2.17743 2.95287 2.95653 2.90482 2.77913 2.89653 2.06708 2.06688 2.05564 2.06209 2.89788 2.07072 2.06903 2.64605 2.63791 2.89303 2.07173 2.07300 2.62837 2.04744 2.63328 2.04641 2.06758 2.06558 2.06833 2.63117 2.04543 2.62516 2.04507 2.03863 2.03909 2.10423 1.90925 2.26840 1.78948 1.79495 1.91246 1.93712 1.87976 1.90703 1.90260 1.92443 2.02692 1.86931 1.88413 1.91222 1.90632 1.85741 1.98879 1.86274 1.89767 1.92822 1.88633 1.89837 1.95318 1.92741 1.91657 1.89780 1.90726 1.85909 2.08727 2.12964 2.06466 1.96612 1.90388 1.90985 1.91307 1.91321 1.85433 2.11645 2.10546 2.06125 2.11435 2.09608 2.07273 1.93760 1.94335 1.93948 1.88156 1.87845 1.88066 2.08044 2.10621 2.09653 2.08350 2.10198 2.09767 1.92439 2.14627 2.21249 2.08564 2.09057 2.10697 2.00669 2.12364 2.15283 3.18001 3.15918 3.09559 0.00357 -1.66028 0.47292 2.51794 1.42028 -2.72970 -0.68469 -0.00615 3.12679 -3.09204 0.04091 0.00003 3.13447 0.00570 -3.12683 -0.00360 -3.13791 -1.09622 3.04432 1.05038 3.07925 0.93660 -1.05734 0.97117 -1.17149 3.11776 -3.11998 1.06643 -1.00868 -0.99412 -3.09089 1.11719 1.11005 -0.98672 -3.06183 0.93331 -2.27037 -1.17761 1.90189 3.01481 -0.18888 -3.05988 1.10650 -0.93857 -0.93988 -3.05668 1.18142 1.08836 -1.02844 -3.07352 -3.13205 1.02267 -0.99916 -0.99824 -3.12670 1.13465 1.02448 -1.10398 -3.12581 3.08444 -0.04927 0.00264 -3.13108 -3.08406 0.04854 -0.00379 3.12881 -1.03913 -3.13565 1.05088 1.08413 -1.01239 -3.10904 3.11307 1.01654 -1.08011 -0.00132 3.14105 3.13259 -0.00823 0.00361 3.13613 -3.12911 0.00341 -3.13862 0.00109 0.00221 -3.14127 3.13749 -0.00222 0.00495 -3.13475 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00007 0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00000 -0.00002 -0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00007 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 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-0.00002 -0.00005 0.00000 -0.00002 -0.00006 -0.00000 0.00014 0.00028 0.00012 0.00025 0.00010 0.00023 -0.00026 -0.00028 -0.00025 -0.00026 -0.00028 -0.00025 -0.00026 -0.00028 -0.00026 -0.00014 -0.00015 -0.00014 -0.00012 -0.00013 -0.00011 -0.00014 -0.00015 -0.00013 0.00013 0.00015 0.00000 0.00002 -0.00013 -0.00016 -0.00000 -0.00003 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00005 -0.00007 -0.00007 -0.00007 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00006 -0.00003 -0.00006 -0.00003 0.00006 0.00002 0.00004 0.00001 3.31680 2.57077 2.73852 2.56149 2.49623 2.49133 2.57739 2.17744 2.95287 2.95649 2.90483 2.77916 2.89651 2.06708 2.06689 2.05564 2.06210 2.89786 2.07073 2.06904 2.64606 2.63790 2.89301 2.07173 2.07300 2.62835 2.04745 2.63329 2.04641 2.06759 2.06559 2.06834 2.63119 2.04543 2.62516 2.04507 2.03863 2.03909 2.10423 1.90926 2.26839 1.78946 1.79493 1.91251 1.93705 1.87977 1.90706 1.90261 1.92441 2.02693 1.86931 1.88411 1.91222 1.90635 1.85740 1.98880 1.86275 1.89767 1.92824 1.88635 1.89831 1.95319 1.92742 1.91655 1.89780 1.90727 1.85907 2.08725 2.12967 2.06466 1.96613 1.90388 1.90985 1.91308 1.91322 1.85431 2.11645 2.10546 2.06125 2.11435 2.09609 2.07271 1.93761 1.94335 1.93949 1.88155 1.87844 1.88065 2.08045 2.10620 2.09653 2.08351 2.10195 2.09768 1.92440 2.14629 2.21245 2.08565 2.09059 2.10694 2.00672 2.12363 2.15281 3.18002 3.15918 3.09558 0.00358 -1.66014 0.47310 2.51804 1.42039 -2.72955 -0.68461 -0.00617 3.12677 -3.09203 0.04091 0.00002 3.13446 0.00571 -3.12681 -0.00360 -3.13791 -1.09629 3.04424 1.05033 3.07916 0.93650 -1.05741 0.97113 -1.17152 3.11775 -3.11996 1.06642 -1.00863 -0.99413 -3.09094 1.11719 1.11003 -0.98678 -3.06183 0.93346 -2.27009 -1.17749 1.90214 3.01491 -0.18865 -3.06013 1.10622 -0.93883 -0.94013 -3.05696 1.18117 1.08810 -1.02873 -3.07378 -3.13219 1.02252 -0.99930 -0.99835 -3.12683 1.13454 1.02434 -1.10413 -3.12595 3.08457 -0.04912 0.00264 -3.13106 -3.08420 0.04838 -0.00379 3.12878 -1.03919 -3.13572 1.05082 1.08407 -1.01245 -3.10910 3.11300 1.01648 -1.08017 -0.00131 3.14107 3.13258 -0.00823 0.00360 3.13613 -3.12909 0.00344 -3.13868 0.00106 0.00214 -3.14130 3.13754 -0.00219 0.00499 -3.13474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001047 0.000250 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.588698e-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 1.7552 1.3604 1.4492 1.3555 1.321 1.3184 1.3639 1.1522 1.5626 1.5645 1.5372 1.4707 1.5328 1.0939 1.0937 1.0878 1.0912 1.5335 1.0958 1.0949 1.4002 1.3959 1.5309 1.0963 1.097 1.3909 1.0835 1.3935 1.0829 1.0941 1.0931 1.0945 1.3924 1.0824 1.3892 1.0822 1.0788 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 120.5637 109.3921 129.9695 102.5294 102.8428 109.5762 110.9889 107.7022 109.2649 109.0111 110.2619 116.1341 107.1038 107.9526 109.5622 109.2243 106.422 113.9491 106.7274 108.7287 110.479 108.0785 108.7688 111.9088 110.4323 109.8111 108.736 109.278 106.5182 119.5917 122.0195 118.2963 112.6507 109.0842 109.4263 109.6111 109.619 106.245 121.2634 120.634 118.1011 121.1433 120.0963 118.7584 111.016 111.3455 111.124 107.8054 107.6272 107.7537 119.2003 120.6772 120.1225 119.3755 120.4345 120.1879 110.2595 122.9723 126.7661 119.4984 119.7807 120.7208 114.975 121.6755 123.3482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 5 12 6 3 -1 182.2011 -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 1 177.3641 0.2047 -95.127 27.0966 144.2672 81.376 -156.4004 -39.2297 -0.3525 179.152 -177.1607 2.3439 0.0017 179.5919 0.3268 -179.1543 -0.2063 -179.7888 -62.8086 174.4266 60.1821 176.4282 53.6634 -60.5811 55.6437 -67.1212 178.6344 -178.7617 61.102 -57.793 -56.9586 -177.0949 64.0102 63.6013 -56.535 -175.4299 53.475 -130.0826 -67.4719 108.9705 172.7357 -10.8218 -175.3179 63.398 -53.7763 -53.851 -175.1351 67.6906 62.3587 -58.9254 -176.0997 -179.4533 58.5946 -57.2478 -57.1948 -179.1468 65.0107 58.6985 -63.2535 -179.0959 176.7254 -2.8232 0.151 -179.3977 -176.7038 2.7811 -0.2171 179.2678 -59.5377 -179.6595 60.2113 62.116 -58.0058 -178.1351 178.3655 58.2437 -61.8855 -0.0754 179.9687 179.4843 -0.4715 0.2071 179.6868 -179.2846 0.1951 -179.8298 0.0624 0.1263 -179.9815 179.7647 -0.1271 0.2837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1611.2470408079 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 -0.0411570196 0.000000 6.532300 0.000000 7.530704 1.360375 0.000000 6.335252 2.193851 2.264173 0.000000 7.471389 3.775750 3.674989 5.201095 0.000000 6.087472 2.527553 3.379650 4.423966 2.622327 0.000000 6.830555 3.870829 4.713943 5.894135 3.416199 1.562594 0.000000 6.710891 1.449170 2.440415 3.609787 3.478048 1.564529 2.554938 0.000000 8.350274 4.492031 5.035627 6.654282 3.643316 2.626988 1.532776 3.137043 0.000000 4.552091 2.973096 4.019935 4.265508 3.474096 1.537166 2.554464 2.529344 3.958567 0.000000 9.181724 5.961610 6.559148 8.124454 4.926445 3.971503 2.540684 4.556935 1.533490 5.087528 0.000000 6.767009 2.996077 3.276506 4.672453 1.152249 1.470652 2.449907 2.471759 2.981487 2.468090 4.362535 0.000000 4.016544 3.652962 4.909867 4.785562 4.831640 2.539542 3.044867 3.133664 4.526701 1.400227 5.421741 3.770266 0.000000 4.020568 3.516746 4.285496 4.215988 3.459576 2.566493 3.715027 3.538670 5.025751 1.395924 6.176866 2.803866 2.400486 0.000000 10.671734 6.880316 7.267756 9.066660 5.703607 5.175236 3.911466 5.534659 2.550203 6.447399 1.530924 5.341398 6.862784 7.496688 0.000000 2.725084 4.617229 5.844105 5.221451 5.863132 3.830697 4.374664 4.387036 5.883123 2.432408 6.695545 4.898131 1.390874 2.784059 8.171718 0.000000 2.726283 4.510859 5.328176 4.702128 4.788486 3.849546 4.868918 4.688282 6.279032 2.429481 7.325593 4.195444 2.780646 1.393470 8.715808 2.417572 0.000000 5.740679 1.355487 2.216411 1.318351 4.732130 3.377883 4.763335 2.541877 5.630790 3.196403 7.040447 3.961888 3.584360 3.481841 8.073848 4.175433 4.088096 0.000000 1.755199 4.972699 6.014704 5.175048 5.833867 4.332571 5.125618 5.023637 6.631206 2.796895 7.540850 5.056770 2.400574 2.402222 9.004894 1.392353 1.389173 4.392296 0.000000 7.365750 2.091701 1.320952 1.363886 4.581992 4.347915 5.797441 3.480990 6.282931 4.606282 7.804815 4.260978 5.398455 4.590995 8.571652 6.074990 5.366401 2.097040 6.051416 0.000000 6.612577 4.663054 5.475366 6.539260 3.505684 2.154904 1.093853 3.483474 2.160715 2.702471 2.731928 2.711596 3.209352 3.628309 4.174627 4.362988 4.682113 5.442523 4.976575 6.487945 0.000000 6.654664 4.107219 5.148964 6.074991 4.433314 2.166002 1.093747 2.757841 2.156316 2.771175 2.793590 3.386458 2.727147 4.102217 4.208028 4.026155 5.066777 4.832313 5.026266 6.161945 1.751931 0.000000 7.785496 2.047151 2.511335 4.198858 3.508934 2.195885 2.801842 1.087796 2.804790 3.480148 4.243551 2.699212 4.138869 4.443706 4.958539 5.437919 5.676632 3.328740 6.083733 3.750703 3.809397 3.125768 0.000000 6.569965 2.075173 3.257593 3.980334 4.477186 2.167504 2.739457 1.091212 3.432520 2.769859 4.641045 3.399986 2.849543 3.971851 5.685382 4.070353 4.928362 2.759413 4.958018 4.127899 3.704130 2.490246 1.771408 0.000000 8.752714 4.177439 4.670759 6.369656 4.098881 2.917361 2.173205 2.837537 1.095779 4.328902 2.152165 3.397235 4.809684 5.472803 2.758648 6.197953 6.730560 5.373128 7.027845 5.947438 3.071066 2.490765 2.237743 3.038506 0.000000 8.699428 4.618822 4.899011 6.706395 2.947196 2.835551 2.164656 3.456567 1.094885 4.238117 2.158474 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7.884891 1.766445 1.767016 0.000000 2.861603 5.385314 6.670443 5.927802 6.877040 4.693262 5.042929 5.106099 6.517563 3.414000 7.187954 5.871066 2.154597 3.866444 8.668455 1.082393 3.396466 4.867393 2.150087 6.874030 5.053082 4.493298 6.132771 4.592347 6.777909 7.159569 7.205749 6.802682 2.453589 4.949175 9.195496 9.246815 8.883685 0.000000 2.866082 5.218230 5.848924 5.092526 5.193627 4.718826 5.790593 5.557389 7.142084 3.409165 8.206083 4.808195 3.862832 2.154230 9.562305 3.397227 1.082203 4.728620 2.147758 5.727383 5.537544 6.080268 6.501812 5.894780 7.624269 7.147030 7.993627 8.404931 4.945949 2.462728 9.606586 10.338452 9.957037 4.288274 0.000000 4.972433 2.143085 3.243573 2.145788 5.305816 3.537152 4.771738 2.881161 5.831711 2.994479 7.123201 4.407040 2.968647 3.384796 8.278940 3.354670 3.730903 1.078797 3.708672 3.154931 5.385574 4.637854 3.828834 2.744842 5.635098 6.191325 7.527543 7.065133 3.315078 3.962099 8.574301 9.188718 8.172326 3.919811 4.477682 0.000000 8.173113 3.132064 2.099090 2.154661 5.102130 5.283959 6.724727 4.465113 7.099669 5.581928 8.629864 4.990102 6.438230 5.428846 9.295172 7.072852 6.162879 3.137640 6.939804 1.079041 7.389657 7.159238 4.595434 5.159332 6.750650 6.862714 9.105110 9.020257 6.865369 5.061229 9.152528 10.375761 9.071731 7.887104 6.384648 4.166452 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3847791 0.1991026 0.1500414 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= 1.21D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.65D-07 NBFU= 548 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 565 565 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.28576541126 -1261.28576541 1 1.256697177710e+03 -6.175725995232e+03 2.046537168322e+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 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= 810000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.82% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 2.33D+02 6.04D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 7.78D+01 1.68D+00. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 6.98D-01 8.97D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 3.41D-03 5.15D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 8.47D-06 2.26D-04. 101 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.51D-08 9.08D-06. 35 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 2.02D-11 4.29D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 2.69D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 694 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.058 -8.921 191.027 -3.889 19.644 171.394 352.756 -18.954 274.619 -8.210 48.044 303.121 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT74492.400S Tue Jul 27 12:25:31 2021 -7.43207556e-01 -1.53722388e+00 -1.45141745e+00 2.58058435e+02 -8.92089278e+00 1.91026527e+02 -3.88850546e+00 1.96443731e+01 1.71393827e+02 -1.6825 0.0006 0.0022 0.0023 2.1219 3.7190 17.5808 38.9543 43.7299 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 17.5679 38.9520 43.7279 52.9553 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AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF59/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction myclobutanil CONF59 gas 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 1611.2470408079 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 -0.0411570196 0.000000 6.532300 0.000000 7.530704 1.360375 0.000000 6.335252 2.193851 2.264173 0.000000 7.471389 3.775750 3.674989 5.201095 0.000000 6.087472 2.527553 3.379650 4.423966 2.622327 0.000000 6.830555 3.870829 4.713943 5.894135 3.416199 1.562594 0.000000 6.710891 1.449170 2.440415 3.609787 3.478048 1.564529 2.554938 0.000000 8.350274 4.492031 5.035627 6.654282 3.643316 2.626988 1.532776 3.137043 0.000000 4.552091 2.973096 4.019935 4.265508 3.474096 1.537166 2.554464 2.529344 3.958567 0.000000 9.181724 5.961610 6.559148 8.124454 4.926445 3.971503 2.540684 4.556935 1.533490 5.087528 0.000000 6.767009 2.996077 3.276506 4.672453 1.152249 1.470652 2.449907 2.471759 2.981487 2.468090 4.362535 0.000000 4.016544 3.652962 4.909867 4.785562 4.831640 2.539542 3.044867 3.133664 4.526701 1.400227 5.421741 3.770266 0.000000 4.020568 3.516746 4.285496 4.215988 3.459576 2.566493 3.715027 3.538670 5.025751 1.395924 6.176866 2.803866 2.400486 0.000000 10.671734 6.880316 7.267756 9.066660 5.703607 5.175236 3.911466 5.534659 2.550203 6.447399 1.530924 5.341398 6.862784 7.496688 0.000000 2.725084 4.617229 5.844105 5.221451 5.863132 3.830697 4.374664 4.387036 5.883123 2.432408 6.695545 4.898131 1.390874 2.784059 8.171718 0.000000 2.726283 4.510859 5.328176 4.702128 4.788486 3.849546 4.868918 4.688282 6.279032 2.429481 7.325593 4.195444 2.780646 1.393470 8.715808 2.417572 0.000000 5.740679 1.355487 2.216411 1.318351 4.732130 3.377883 4.763335 2.541877 5.630790 3.196403 7.040447 3.961888 3.584360 3.481841 8.073848 4.175433 4.088096 0.000000 1.755199 4.972699 6.014704 5.175048 5.833867 4.332571 5.125618 5.023637 6.631206 2.796895 7.540850 5.056770 2.400574 2.402222 9.004894 1.392353 1.389173 4.392296 0.000000 7.365750 2.091701 1.320952 1.363886 4.581992 4.347915 5.797441 3.480990 6.282931 4.606282 7.804815 4.260978 5.398455 4.590995 8.571652 6.074990 5.366401 2.097040 6.051416 0.000000 6.612577 4.663054 5.475366 6.539260 3.505684 2.154904 1.093853 3.483474 2.160715 2.702471 2.731928 2.711596 3.209352 3.628309 4.174627 4.362988 4.682113 5.442523 4.976575 6.487945 0.000000 6.654664 4.107219 5.148964 6.074991 4.433314 2.166002 1.093747 2.757841 2.156316 2.771175 2.793590 3.386458 2.727147 4.102217 4.208028 4.026155 5.066777 4.832313 5.026266 6.161945 1.751931 0.000000 7.785496 2.047151 2.511335 4.198858 3.508934 2.195885 2.801842 1.087796 2.804790 3.480148 4.243551 2.699212 4.138869 4.443706 4.958539 5.437919 5.676632 3.328740 6.083733 3.750703 3.809397 3.125768 0.000000 6.569965 2.075173 3.257593 3.980334 4.477186 2.167504 2.739457 1.091212 3.432520 2.769859 4.641045 3.399986 2.849543 3.971851 5.685382 4.070353 4.928362 2.759413 4.958018 4.127899 3.704130 2.490246 1.771408 0.000000 8.752714 4.177439 4.670759 6.369656 4.098881 2.917361 2.173205 2.837537 1.095779 4.328902 2.152165 3.397235 4.809684 5.472803 2.758648 6.197953 6.730560 5.373128 7.027845 5.947438 3.071066 2.490765 2.237743 3.038506 0.000000 8.699428 4.618822 4.899011 6.706395 2.947196 2.835551 2.164656 3.456567 1.094885 4.238117 2.158474 2.610164 5.079363 5.068522 2.778482 6.407468 6.400059 5.834335 6.964954 6.159892 2.543770 3.062031 3.014279 4.034227 1.755486 0.000000 9.009837 6.470456 7.080757 8.565092 4.925191 4.211167 2.762396 5.112018 2.157043 5.141071 1.096310 4.463146 5.513890 6.089995 2.161540 6.687239 7.173588 7.486380 7.426238 8.283842 2.499791 3.133970 4.940897 5.261895 3.055389 2.501123 0.000000 9.037998 6.158407 6.924370 8.297440 5.688098 4.257120 2.757340 4.710803 2.161933 5.200055 1.096984 4.960034 5.246148 6.414684 2.162144 6.464244 7.451229 7.124382 7.463593 8.124667 3.018833 2.561157 4.511188 4.536155 2.510771 3.063207 1.754461 0.000000 4.852986 3.860889 5.175374 5.237897 5.287615 2.741929 2.828264 3.065276 4.188269 2.163467 4.938383 4.158523 1.083460 3.391829 6.354044 2.127922 3.863814 3.944785 3.372350 5.794986 3.182542 2.152863 3.951719 2.467119 4.349534 4.936671 5.162704 4.583799 0.000000 4.863164 3.620036 4.054237 4.267547 2.744067 2.778757 4.008226 3.765692 5.100200 2.153455 6.324928 2.421816 3.388520 1.082913 7.522411 3.866821 2.136932 3.771659 3.376943 4.367851 3.901570 4.627242 4.497906 4.443727 5.572522 4.909309 6.210227 6.734347 4.299131 0.000000 10.985211 7.001864 7.211092 9.143849 5.325682 5.323902 4.235930 5.759081 2.810683 6.662208 2.177667 5.184246 7.276003 7.566107 1.094117 8.593588 8.843596 8.255734 9.292025 8.519782 4.420387 4.768573 5.115074 6.102175 3.111407 2.592743 2.524469 3.077703 6.904312 7.435460 0.000000 11.313499 7.895691 8.337207 10.085173 6.664387 6.092282 4.716284 6.517450 3.502568 7.265208 2.180986 6.307876 7.572802 8.324128 1.093059 8.825975 9.484035 9.051282 9.699446 9.634858 4.837201 4.894840 5.993860 6.582031 3.765949 3.780274 2.502780 2.504716 7.013024 8.395424 1.767277 0.000000 11.011413 6.716638 7.060723 8.896014 6.046239 5.364170 4.235639 5.407577 2.817710 6.711488 2.179318 5.624170 7.076916 7.834972 1.094513 8.422951 9.075040 7.930663 9.325168 8.368219 4.737820 4.413482 4.702488 5.487969 2.578543 3.145080 3.078288 2.525247 6.482724 7.884891 1.766445 1.767016 0.000000 2.861603 5.385314 6.670443 5.927802 6.877040 4.693262 5.042929 5.106099 6.517563 3.414000 7.187954 5.871066 2.154597 3.866444 8.668455 1.082393 3.396466 4.867393 2.150087 6.874030 5.053082 4.493298 6.132771 4.592347 6.777909 7.159569 7.205749 6.802682 2.453589 4.949175 9.195496 9.246815 8.883685 0.000000 2.866082 5.218230 5.848924 5.092526 5.193627 4.718826 5.790593 5.557389 7.142084 3.409165 8.206083 4.808195 3.862832 2.154230 9.562305 3.397227 1.082203 4.728620 2.147758 5.727383 5.537544 6.080268 6.501812 5.894780 7.624269 7.147030 7.993627 8.404931 4.945949 2.462728 9.606586 10.338452 9.957037 4.288274 0.000000 4.972433 2.143085 3.243573 2.145788 5.305816 3.537152 4.771738 2.881161 5.831711 2.994479 7.123201 4.407040 2.968647 3.384796 8.278940 3.354670 3.730903 1.078797 3.708672 3.154931 5.385574 4.637854 3.828834 2.744842 5.635098 6.191325 7.527543 7.065133 3.315078 3.962099 8.574301 9.188718 8.172326 3.919811 4.477682 0.000000 8.173113 3.132064 2.099090 2.154661 5.102130 5.283959 6.724727 4.465113 7.099669 5.581928 8.629864 4.990102 6.438230 5.428846 9.295172 7.072852 6.162879 3.137640 6.939804 1.079041 7.389657 7.159238 4.595434 5.159332 6.750650 6.862714 9.105110 9.020257 6.865369 5.061229 9.152528 10.375761 9.071731 7.887104 6.384648 4.166452 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3847791 0.1991026 0.1500414 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= 1.21D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.65D-07 NBFU= 548 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 565 565 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.28576541133 -1261.28576541 1 1.256697177797e+03 -6.175725995860e+03 2.046537168864e+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. PT497S Tue Jul 27 12:26:02 2021 GINC-CIBELES2-327 PAULAPLA 27-Jul-2021 0 Wavefunction myclobutanil CONF59 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.2857654 RMSD=3.440e-09 Dipole=1.0628936,1.2695887,-1.5101099 Quadrupole=0.1233168,-3.8539923,3.7306755,0.9225908,-6.7391293,1.0140502 PG=C01 [X(C15H17Cl1N4)] 0 -3.8667318214 3.2468913257 0.2545270899 0 -0.3168244573 -2.1484237394 -0.725102547 0 -0.2122918355 -3.330190013 -0.0594288314 0 -2.3803448245 -2.8632003582 -0.5154380979 0 1.6469152771 -1.3197893613 2.3915272339 0 1.1267712249 -0.2295905204 0.0639710844 0 2.3958983146 0.5862240085 -0.3428008656 0 0.8609249913 -1.3488069413 -0.9964207733 0 3.7140763675 -0.194558733 -0.3895607525 0 -0.1069562372 0.6824263507 0.1589479455 0 4.9098926586 0.7187426069 -0.6853578538 0 1.3972463736 -0.8577035392 1.365944888 0 -0.4503149047 1.4964921697 -0.9273470525 0 -0.9481831264 0.6759093688 1.2729043493 0 6.2344412051 -0.0462596231 -0.7491515287 0 -1.5963331995 2.2843235491 -0.9051424572 0 -2.0991913313 1.4604202628 1.3113802961 0 -1.6225551287 -1.890327209 -0.9816168644 0 -2.4162126162 2.2592061745 0.2199411229 0 -1.4719047959 -3.7153737066 0.0401892211 0 2.4861038798 1.4151182066 0.3652334887 0 2.2083703642 1.0352792444 -1.3223239589 0 1.7024039328 -2.0365906041 -1.0429651403 0 0.7434484821 -0.8713189643 -1.9705609343 0 3.6691864783 -0.9753477205 -1.1570791822 0 3.8768331328 -0.7054265763 0.5650581224 0 4.9692572137 1.4933860829 0.08814003 0 4.7419495134 1.2441327828 -1.633585005 0 0.1702575804 1.523248627 -1.8150736717 0 -0.716841852 0.0481331018 2.1244204407 0 6.4389771466 -0.5562534189 0.1969791786 0 7.0721344389 0.6250994974 -0.954881975 0 6.2138879227 -0.8054979655 -1.5372469757 0 -1.8524461477 2.910526515 -1.750038949 0 -2.7459413873 1.4427007991 2.1788850375 0 -1.9560046593 -0.9992930497 -1.4902163616 0 -1.7448102684 -4.6414300583 0.5221349381 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 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/gas/CONF59/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF59 gas 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 1611.2470408079 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 -0.0411570196 0.000000 6.532300 0.000000 7.530704 1.360375 0.000000 6.335252 2.193851 2.264173 0.000000 7.471389 3.775750 3.674989 5.201095 0.000000 6.087472 2.527553 3.379650 4.423966 2.622327 0.000000 6.830555 3.870829 4.713943 5.894135 3.416199 1.562594 0.000000 6.710891 1.449170 2.440415 3.609787 3.478048 1.564529 2.554938 0.000000 8.350274 4.492031 5.035627 6.654282 3.643316 2.626988 1.532776 3.137043 0.000000 4.552091 2.973096 4.019935 4.265508 3.474096 1.537166 2.554464 2.529344 3.958567 0.000000 9.181724 5.961610 6.559148 8.124454 4.926445 3.971503 2.540684 4.556935 1.533490 5.087528 0.000000 6.767009 2.996077 3.276506 4.672453 1.152249 1.470652 2.449907 2.471759 2.981487 2.468090 4.362535 0.000000 4.016544 3.652962 4.909867 4.785562 4.831640 2.539542 3.044867 3.133664 4.526701 1.400227 5.421741 3.770266 0.000000 4.020568 3.516746 4.285496 4.215988 3.459576 2.566493 3.715027 3.538670 5.025751 1.395924 6.176866 2.803866 2.400486 0.000000 10.671734 6.880316 7.267756 9.066660 5.703607 5.175236 3.911466 5.534659 2.550203 6.447399 1.530924 5.341398 6.862784 7.496688 0.000000 2.725084 4.617229 5.844105 5.221451 5.863132 3.830697 4.374664 4.387036 5.883123 2.432408 6.695545 4.898131 1.390874 2.784059 8.171718 0.000000 2.726283 4.510859 5.328176 4.702128 4.788486 3.849546 4.868918 4.688282 6.279032 2.429481 7.325593 4.195444 2.780646 1.393470 8.715808 2.417572 0.000000 5.740679 1.355487 2.216411 1.318351 4.732130 3.377883 4.763335 2.541877 5.630790 3.196403 7.040447 3.961888 3.584360 3.481841 8.073848 4.175433 4.088096 0.000000 1.755199 4.972699 6.014704 5.175048 5.833867 4.332571 5.125618 5.023637 6.631206 2.796895 7.540850 5.056770 2.400574 2.402222 9.004894 1.392353 1.389173 4.392296 0.000000 7.365750 2.091701 1.320952 1.363886 4.581992 4.347915 5.797441 3.480990 6.282931 4.606282 7.804815 4.260978 5.398455 4.590995 8.571652 6.074990 5.366401 2.097040 6.051416 0.000000 6.612577 4.663054 5.475366 6.539260 3.505684 2.154904 1.093853 3.483474 2.160715 2.702471 2.731928 2.711596 3.209352 3.628309 4.174627 4.362988 4.682113 5.442523 4.976575 6.487945 0.000000 6.654664 4.107219 5.148964 6.074991 4.433314 2.166002 1.093747 2.757841 2.156316 2.771175 2.793590 3.386458 2.727147 4.102217 4.208028 4.026155 5.066777 4.832313 5.026266 6.161945 1.751931 0.000000 7.785496 2.047151 2.511335 4.198858 3.508934 2.195885 2.801842 1.087796 2.804790 3.480148 4.243551 2.699212 4.138869 4.443706 4.958539 5.437919 5.676632 3.328740 6.083733 3.750703 3.809397 3.125768 0.000000 6.569965 2.075173 3.257593 3.980334 4.477186 2.167504 2.739457 1.091212 3.432520 2.769859 4.641045 3.399986 2.849543 3.971851 5.685382 4.070353 4.928362 2.759413 4.958018 4.127899 3.704130 2.490246 1.771408 0.000000 8.752714 4.177439 4.670759 6.369656 4.098881 2.917361 2.173205 2.837537 1.095779 4.328902 2.152165 3.397235 4.809684 5.472803 2.758648 6.197953 6.730560 5.373128 7.027845 5.947438 3.071066 2.490765 2.237743 3.038506 0.000000 8.699428 4.618822 4.899011 6.706395 2.947196 2.835551 2.164656 3.456567 1.094885 4.238117 2.158474 2.610164 5.079363 5.068522 2.778482 6.407468 6.400059 5.834335 6.964954 6.159892 2.543770 3.062031 3.014279 4.034227 1.755486 0.000000 9.009837 6.470456 7.080757 8.565092 4.925191 4.211167 2.762396 5.112018 2.157043 5.141071 1.096310 4.463146 5.513890 6.089995 2.161540 6.687239 7.173588 7.486380 7.426238 8.283842 2.499791 3.133970 4.940897 5.261895 3.055389 2.501123 0.000000 9.037998 6.158407 6.924370 8.297440 5.688098 4.257120 2.757340 4.710803 2.161933 5.200055 1.096984 4.960034 5.246148 6.414684 2.162144 6.464244 7.451229 7.124382 7.463593 8.124667 3.018833 2.561157 4.511188 4.536155 2.510771 3.063207 1.754461 0.000000 4.852986 3.860889 5.175374 5.237897 5.287615 2.741929 2.828264 3.065276 4.188269 2.163467 4.938383 4.158523 1.083460 3.391829 6.354044 2.127922 3.863814 3.944785 3.372350 5.794986 3.182542 2.152863 3.951719 2.467119 4.349534 4.936671 5.162704 4.583799 0.000000 4.863164 3.620036 4.054237 4.267547 2.744067 2.778757 4.008226 3.765692 5.100200 2.153455 6.324928 2.421816 3.388520 1.082913 7.522411 3.866821 2.136932 3.771659 3.376943 4.367851 3.901570 4.627242 4.497906 4.443727 5.572522 4.909309 6.210227 6.734347 4.299131 0.000000 10.985211 7.001864 7.211092 9.143849 5.325682 5.323902 4.235930 5.759081 2.810683 6.662208 2.177667 5.184246 7.276003 7.566107 1.094117 8.593588 8.843596 8.255734 9.292025 8.519782 4.420387 4.768573 5.115074 6.102175 3.111407 2.592743 2.524469 3.077703 6.904312 7.435460 0.000000 11.313499 7.895691 8.337207 10.085173 6.664387 6.092282 4.716284 6.517450 3.502568 7.265208 2.180986 6.307876 7.572802 8.324128 1.093059 8.825975 9.484035 9.051282 9.699446 9.634858 4.837201 4.894840 5.993860 6.582031 3.765949 3.780274 2.502780 2.504716 7.013024 8.395424 1.767277 0.000000 11.011413 6.716638 7.060723 8.896014 6.046239 5.364170 4.235639 5.407577 2.817710 6.711488 2.179318 5.624170 7.076916 7.834972 1.094513 8.422951 9.075040 7.930663 9.325168 8.368219 4.737820 4.413482 4.702488 5.487969 2.578543 3.145080 3.078288 2.525247 6.482724 7.884891 1.766445 1.767016 0.000000 2.861603 5.385314 6.670443 5.927802 6.877040 4.693262 5.042929 5.106099 6.517563 3.414000 7.187954 5.871066 2.154597 3.866444 8.668455 1.082393 3.396466 4.867393 2.150087 6.874030 5.053082 4.493298 6.132771 4.592347 6.777909 7.159569 7.205749 6.802682 2.453589 4.949175 9.195496 9.246815 8.883685 0.000000 2.866082 5.218230 5.848924 5.092526 5.193627 4.718826 5.790593 5.557389 7.142084 3.409165 8.206083 4.808195 3.862832 2.154230 9.562305 3.397227 1.082203 4.728620 2.147758 5.727383 5.537544 6.080268 6.501812 5.894780 7.624269 7.147030 7.993627 8.404931 4.945949 2.462728 9.606586 10.338452 9.957037 4.288274 0.000000 4.972433 2.143085 3.243573 2.145788 5.305816 3.537152 4.771738 2.881161 5.831711 2.994479 7.123201 4.407040 2.968647 3.384796 8.278940 3.354670 3.730903 1.078797 3.708672 3.154931 5.385574 4.637854 3.828834 2.744842 5.635098 6.191325 7.527543 7.065133 3.315078 3.962099 8.574301 9.188718 8.172326 3.919811 4.477682 0.000000 8.173113 3.132064 2.099090 2.154661 5.102130 5.283959 6.724727 4.465113 7.099669 5.581928 8.629864 4.990102 6.438230 5.428846 9.295172 7.072852 6.162879 3.137640 6.939804 1.079041 7.389657 7.159238 4.595434 5.159332 6.750650 6.862714 9.105110 9.020257 6.865369 5.061229 9.152528 10.375761 9.071731 7.887104 6.384648 4.166452 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3847791 0.1991026 0.1500414 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= 1.21D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.65D-07 NBFU= 548 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 565 565 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.28576541133 -1261.28576541 1 1.256697177797e+03 -6.175725995860e+03 2.046537168864e+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 5.0519 245.42 0.0078 0.000 73 77 0.22656 73 78 0.25260 75 78 -0.10831 76 77 0.49362 76 78 -0.34263 -1261.10011204 2 Singlet-A 5.4776 226.35 0.0012 0.000 75 77 0.69665 3 Singlet-A 5.5415 223.74 0.1479 0.000 73 77 -0.22055 75 78 -0.14759 76 77 0.39035 76 78 0.50020 4 Singlet-A 5.6381 219.90 0.0304 0.000 75 78 0.67470 76 77 0.14663 5 Singlet-A 5.7657 215.04 0.0032 0.000 73 77 -0.14013 74 77 0.62394 74 79 0.20482 74 80 0.16318 6 Singlet-A 5.9647 207.86 0.0025 0.000 74 77 0.11928 74 78 -0.17630 74 79 -0.10098 76 79 0.61099 76 80 -0.11016 76 81 0.16335 7 Singlet-A 5.9756 207.48 0.0020 0.000 73 78 -0.15344 74 77 -0.10394 74 78 0.63466 74 79 0.10307 76 79 0.18917 8 Singlet-A 6.0566 204.71 0.0037 0.000 74 77 -0.23644 74 78 -0.20010 74 79 0.45670 74 80 0.34035 76 80 -0.13853 9 Singlet-A 6.1537 201.48 0.0153 0.000 72 77 0.67950 73 77 -0.15953 10 Singlet-A 6.2005 199.96 0.0082 0.000 76 79 0.21072 76 80 0.55829 76 81 -0.24368 76 83 0.17462 PT28655.100S Tue Jul 27 12:55:55 2021 GINC-CIBELES2-327 PAULAPLA 27-Jul-2021 0 Electronic spectrum myclobutanil CONF59 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.2857654 RMSD=3.987e-09 PG=C01 [X(C15H17Cl1N4)] 0 -3.8667318214 3.2468913257 0.2545270899 0 -0.3168244573 -2.1484237394 -0.725102547 0 -0.2122918355 -3.330190013 -0.0594288314 0 -2.3803448245 -2.8632003582 -0.5154380979 0 1.6469152771 -1.3197893613 2.3915272339 0 1.1267712249 -0.2295905204 0.0639710844 0 2.3958983146 0.5862240085 -0.3428008656 0 0.8609249913 -1.3488069413 -0.9964207733 0 3.7140763675 -0.194558733 -0.3895607525 0 -0.1069562372 0.6824263507 0.1589479455 0 4.9098926586 0.7187426069 -0.6853578538 0 1.3972463736 -0.8577035392 1.365944888 0 -0.4503149047 1.4964921697 -0.9273470525 0 -0.9481831264 0.6759093688 1.2729043493 0 6.2344412051 -0.0462596231 -0.7491515287 0 -1.5963331995 2.2843235491 -0.9051424572 0 -2.0991913313 1.4604202628 1.3113802961 0 -1.6225551287 -1.890327209 -0.9816168644 0 -2.4162126162 2.2592061745 0.2199411229 0 -1.4719047959 -3.7153737066 0.0401892211 0 2.4861038798 1.4151182066 0.3652334887 0 2.2083703642 1.0352792444 -1.3223239589 0 1.7024039328 -2.0365906041 -1.0429651403 0 0.7434484821 -0.8713189643 -1.9705609343 0 3.6691864783 -0.9753477205 -1.1570791822 0 3.8768331328 -0.7054265763 0.5650581224 0 4.9692572137 1.4933860829 0.08814003 0 4.7419495134 1.2441327828 -1.633585005 0 0.1702575804 1.523248627 -1.8150736717 0 -0.716841852 0.0481331018 2.1244204407 0 6.4389771466 -0.5562534189 0.1969791786 0 7.0721344389 0.6250994974 -0.954881975 0 6.2138879227 -0.8054979655 -1.5372469757 0 -1.8524461477 2.910526515 -1.750038949 0 -2.7459413873 1.4427007991 2.1788850375 0 -1.9560046593 -0.9992930497 -1.4902163616 0 -1.7448102684 -4.6414300583 0.5221349381 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 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/gas/CONF59/opt-b #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point myclobutanil CONF59 gas 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 1611.2470408079 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 -0.0411570196 0.000000 6.532300 0.000000 7.530704 1.360375 0.000000 6.335252 2.193851 2.264173 0.000000 7.471389 3.775750 3.674989 5.201095 0.000000 6.087472 2.527553 3.379650 4.423966 2.622327 0.000000 6.830555 3.870829 4.713943 5.894135 3.416199 1.562594 0.000000 6.710891 1.449170 2.440415 3.609787 3.478048 1.564529 2.554938 0.000000 8.350274 4.492031 5.035627 6.654282 3.643316 2.626988 1.532776 3.137043 0.000000 4.552091 2.973096 4.019935 4.265508 3.474096 1.537166 2.554464 2.529344 3.958567 0.000000 9.181724 5.961610 6.559148 8.124454 4.926445 3.971503 2.540684 4.556935 1.533490 5.087528 0.000000 6.767009 2.996077 3.276506 4.672453 1.152249 1.470652 2.449907 2.471759 2.981487 2.468090 4.362535 0.000000 4.016544 3.652962 4.909867 4.785562 4.831640 2.539542 3.044867 3.133664 4.526701 1.400227 5.421741 3.770266 0.000000 4.020568 3.516746 4.285496 4.215988 3.459576 2.566493 3.715027 3.538670 5.025751 1.395924 6.176866 2.803866 2.400486 0.000000 10.671734 6.880316 7.267756 9.066660 5.703607 5.175236 3.911466 5.534659 2.550203 6.447399 1.530924 5.341398 6.862784 7.496688 0.000000 2.725084 4.617229 5.844105 5.221451 5.863132 3.830697 4.374664 4.387036 5.883123 2.432408 6.695545 4.898131 1.390874 2.784059 8.171718 0.000000 2.726283 4.510859 5.328176 4.702128 4.788486 3.849546 4.868918 4.688282 6.279032 2.429481 7.325593 4.195444 2.780646 1.393470 8.715808 2.417572 0.000000 5.740679 1.355487 2.216411 1.318351 4.732130 3.377883 4.763335 2.541877 5.630790 3.196403 7.040447 3.961888 3.584360 3.481841 8.073848 4.175433 4.088096 0.000000 1.755199 4.972699 6.014704 5.175048 5.833867 4.332571 5.125618 5.023637 6.631206 2.796895 7.540850 5.056770 2.400574 2.402222 9.004894 1.392353 1.389173 4.392296 0.000000 7.365750 2.091701 1.320952 1.363886 4.581992 4.347915 5.797441 3.480990 6.282931 4.606282 7.804815 4.260978 5.398455 4.590995 8.571652 6.074990 5.366401 2.097040 6.051416 0.000000 6.612577 4.663054 5.475366 6.539260 3.505684 2.154904 1.093853 3.483474 2.160715 2.702471 2.731928 2.711596 3.209352 3.628309 4.174627 4.362988 4.682113 5.442523 4.976575 6.487945 0.000000 6.654664 4.107219 5.148964 6.074991 4.433314 2.166002 1.093747 2.757841 2.156316 2.771175 2.793590 3.386458 2.727147 4.102217 4.208028 4.026155 5.066777 4.832313 5.026266 6.161945 1.751931 0.000000 7.785496 2.047151 2.511335 4.198858 3.508934 2.195885 2.801842 1.087796 2.804790 3.480148 4.243551 2.699212 4.138869 4.443706 4.958539 5.437919 5.676632 3.328740 6.083733 3.750703 3.809397 3.125768 0.000000 6.569965 2.075173 3.257593 3.980334 4.477186 2.167504 2.739457 1.091212 3.432520 2.769859 4.641045 3.399986 2.849543 3.971851 5.685382 4.070353 4.928362 2.759413 4.958018 4.127899 3.704130 2.490246 1.771408 0.000000 8.752714 4.177439 4.670759 6.369656 4.098881 2.917361 2.173205 2.837537 1.095779 4.328902 2.152165 3.397235 4.809684 5.472803 2.758648 6.197953 6.730560 5.373128 7.027845 5.947438 3.071066 2.490765 2.237743 3.038506 0.000000 8.699428 4.618822 4.899011 6.706395 2.947196 2.835551 2.164656 3.456567 1.094885 4.238117 2.158474 2.610164 5.079363 5.068522 2.778482 6.407468 6.400059 5.834335 6.964954 6.159892 2.543770 3.062031 3.014279 4.034227 1.755486 0.000000 9.009837 6.470456 7.080757 8.565092 4.925191 4.211167 2.762396 5.112018 2.157043 5.141071 1.096310 4.463146 5.513890 6.089995 2.161540 6.687239 7.173588 7.486380 7.426238 8.283842 2.499791 3.133970 4.940897 5.261895 3.055389 2.501123 0.000000 9.037998 6.158407 6.924370 8.297440 5.688098 4.257120 2.757340 4.710803 2.161933 5.200055 1.096984 4.960034 5.246148 6.414684 2.162144 6.464244 7.451229 7.124382 7.463593 8.124667 3.018833 2.561157 4.511188 4.536155 2.510771 3.063207 1.754461 0.000000 4.852986 3.860889 5.175374 5.237897 5.287615 2.741929 2.828264 3.065276 4.188269 2.163467 4.938383 4.158523 1.083460 3.391829 6.354044 2.127922 3.863814 3.944785 3.372350 5.794986 3.182542 2.152863 3.951719 2.467119 4.349534 4.936671 5.162704 4.583799 0.000000 4.863164 3.620036 4.054237 4.267547 2.744067 2.778757 4.008226 3.765692 5.100200 2.153455 6.324928 2.421816 3.388520 1.082913 7.522411 3.866821 2.136932 3.771659 3.376943 4.367851 3.901570 4.627242 4.497906 4.443727 5.572522 4.909309 6.210227 6.734347 4.299131 0.000000 10.985211 7.001864 7.211092 9.143849 5.325682 5.323902 4.235930 5.759081 2.810683 6.662208 2.177667 5.184246 7.276003 7.566107 1.094117 8.593588 8.843596 8.255734 9.292025 8.519782 4.420387 4.768573 5.115074 6.102175 3.111407 2.592743 2.524469 3.077703 6.904312 7.435460 0.000000 11.313499 7.895691 8.337207 10.085173 6.664387 6.092282 4.716284 6.517450 3.502568 7.265208 2.180986 6.307876 7.572802 8.324128 1.093059 8.825975 9.484035 9.051282 9.699446 9.634858 4.837201 4.894840 5.993860 6.582031 3.765949 3.780274 2.502780 2.504716 7.013024 8.395424 1.767277 0.000000 11.011413 6.716638 7.060723 8.896014 6.046239 5.364170 4.235639 5.407577 2.817710 6.711488 2.179318 5.624170 7.076916 7.834972 1.094513 8.422951 9.075040 7.930663 9.325168 8.368219 4.737820 4.413482 4.702488 5.487969 2.578543 3.145080 3.078288 2.525247 6.482724 7.884891 1.766445 1.767016 0.000000 2.861603 5.385314 6.670443 5.927802 6.877040 4.693262 5.042929 5.106099 6.517563 3.414000 7.187954 5.871066 2.154597 3.866444 8.668455 1.082393 3.396466 4.867393 2.150087 6.874030 5.053082 4.493298 6.132771 4.592347 6.777909 7.159569 7.205749 6.802682 2.453589 4.949175 9.195496 9.246815 8.883685 0.000000 2.866082 5.218230 5.848924 5.092526 5.193627 4.718826 5.790593 5.557389 7.142084 3.409165 8.206083 4.808195 3.862832 2.154230 9.562305 3.397227 1.082203 4.728620 2.147758 5.727383 5.537544 6.080268 6.501812 5.894780 7.624269 7.147030 7.993627 8.404931 4.945949 2.462728 9.606586 10.338452 9.957037 4.288274 0.000000 4.972433 2.143085 3.243573 2.145788 5.305816 3.537152 4.771738 2.881161 5.831711 2.994479 7.123201 4.407040 2.968647 3.384796 8.278940 3.354670 3.730903 1.078797 3.708672 3.154931 5.385574 4.637854 3.828834 2.744842 5.635098 6.191325 7.527543 7.065133 3.315078 3.962099 8.574301 9.188718 8.172326 3.919811 4.477682 0.000000 8.173113 3.132064 2.099090 2.154661 5.102130 5.283959 6.724727 4.465113 7.099669 5.581928 8.629864 4.990102 6.438230 5.428846 9.295172 7.072852 6.162879 3.137640 6.939804 1.079041 7.389657 7.159238 4.595434 5.159332 6.750650 6.862714 9.105110 9.020257 6.865369 5.061229 9.152528 10.375761 9.071731 7.887104 6.384648 4.166452 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3847791 0.1991026 0.1500414 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= 1.04D-06 NBF= 941 NBsUse= 937 1.00D-06 EigRej= 9.16D-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= 1045 1042 1042 1045 1045 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.29029933808 -1261.34457740926 -0.054278071178 -1261.34448019251 0.000097216750 -1261.34484235315 -0.000362160644 -1261.34489184532 -0.000049492166 -1261.34489780402 -0.000005958704 -1261.34489935352 -0.000001549496 -1261.34489945322 -0.000000099697 -1261.34489946399 -0.000000010770 -1261.34489946478 -0.000000000795 -1261.34489946488 -0.000000000095 -1261.34489946491 -0.000000000035 -1261.34489946 12 1.256441156547e+03 -6.175831040951e+03 2.046839101151e+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. PT29306.200S Tue Jul 27 13:26:28 2021 GINC-CIBELES2-327 PAULAPLA 27-Jul-2021 0 Single Point myclobutanil CONF59 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3448995 RMSD=7.737e-09 Dipole=1.0403137,1.2561271,-1.5032466 Quadrupole=0.2145923,-3.7110926,3.4965003,0.9906936,-6.6608553,1.1317652 PG=C01 [X(C15H17Cl1N4)] 0 -3.8667318214 3.2468913257 0.2545270899 0 -0.3168244573 -2.1484237394 -0.725102547 0 -0.2122918355 -3.330190013 -0.0594288314 0 -2.3803448245 -2.8632003582 -0.5154380979 0 1.6469152771 -1.3197893613 2.3915272339 0 1.1267712249 -0.2295905204 0.0639710844 0 2.3958983146 0.5862240085 -0.3428008656 0 0.8609249913 -1.3488069413 -0.9964207733 0 3.7140763675 -0.194558733 -0.3895607525 0 -0.1069562372 0.6824263507 0.1589479455 0 4.9098926586 0.7187426069 -0.6853578538 0 1.3972463736 -0.8577035392 1.365944888 0 -0.4503149047 1.4964921697 -0.9273470525 0 -0.9481831264 0.6759093688 1.2729043493 0 6.2344412051 -0.0462596231 -0.7491515287 0 -1.5963331995 2.2843235491 -0.9051424572 0 -2.0991913313 1.4604202628 1.3113802961 0 -1.6225551287 -1.890327209 -0.9816168644 0 -2.4162126162 2.2592061745 0.2199411229 0 -1.4719047959 -3.7153737066 0.0401892211 0 2.4861038798 1.4151182066 0.3652334887 0 2.2083703642 1.0352792444 -1.3223239589 0 1.7024039328 -2.0365906041 -1.0429651403 0 0.7434484821 -0.8713189643 -1.9705609343 0 3.6691864783 -0.9753477205 -1.1570791822 0 3.8768331328 -0.7054265763 0.5650581224 0 4.9692572137 1.4933860829 0.08814003 0 4.7419495134 1.2441327828 -1.633585005 0 0.1702575804 1.523248627 -1.8150736717 0 -0.716841852 0.0481331018 2.1244204407 0 6.4389771466 -0.5562534189 0.1969791786 0 7.0721344389 0.6250994974 -0.954881975 0 6.2138879227 -0.8054979655 -1.5372469757 0 -1.8524461477 2.910526515 -1.750038949 0 -2.7459413873 1.4427007991 2.1788850375 0 -1.9560046593 -0.9992930497 -1.4902163616 0 -1.7448102684 -4.6414300583 0.5221349381