Gaussian 16 GINC-CIBELES03 PAULAPLA Optimization myclobutanil CONF1 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9628,3.5055,.179;-.7045,-2.4812,-.5775;-1.7944,-2.0249,-1.2049;-2.3738,-3.3441,.5116;1.758,-1.9267,2.1923;1.1598,-.8836,-.1295;2.481,-.3963,-.765;.6019,-2.0511,-.9845;3.1696,.7256,-.0022;.1308,.2302,-.0146;4.4617,1.1711,-.6765;1.4808,-1.4401,1.1879;-.2541,.9186,-1.1615;-.4676,.5699,1.1903;5.1585,2.2899,.0832;-1.1994,1.9253,-1.1101;-1.4203,1.5759,1.2576;-1.071,-3.2653,.4511;-1.7803,2.251,.1061;-2.7687,-2.5675,-.5198;2.2643,-.0695,-1.7859;3.1581,-1.2514,-.8563;1.2944,-2.8939,-.9489;.5239,-1.7317,-2.0224;3.3886,.3988,1.0189;2.4927,1.5795,.0879;4.245,1.5012,-1.6971;5.1379,.3163,-.7719;.1748,.6714,-2.1243;-.2018,.0521,2.1026;4.5186,3.1695,.1673;6.0776,2.5977,-.4148;5.4206,1.9774,1.095;-1.4896,2.4479,-2.0107;-1.878,1.8268,2.2043;-.3666,-3.7479,1.1116;-3.8034,-2.4024,-.775; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2588625/Gau-11299.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2588625/" chk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF1/opt-b3lyp #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 CONF1 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 1.7254 1.3378 1.4344 1.3443 1.3089 1.3065 1.3501 1.15 1.545 1.5509 1.5208 1.4657 1.5214 1.0936 1.0945 1.0913 1.0886 1.524 1.0942 1.0934 1.3919 1.3875 1.5213 1.0943 1.0941 1.3819 1.0826 1.3873 1.0821 1.0909 1.0897 1.0909 1.3866 1.0809 1.3825 1.0809 1.0795 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 37 120.4379 109.6178 129.8169 102.6805 102.8047 108.5603 112.2548 107.5862 110.4623 106.767 111.0014 114.4175 107.9838 108.4804 109.7152 109.7526 106.151 113.3868 109.6996 107.0523 109.5729 109.2985 107.6481 112.1735 109.7711 109.6965 109.2984 109.4501 106.2762 119.1489 122.4579 118.3753 112.4789 109.4518 109.5213 109.5461 109.5735 106.0656 121.2508 120.6844 118.0622 121.0534 120.6017 118.3448 111.2701 111.4616 111.2546 107.588 107.4832 107.583 119.3612 120.3194 120.3172 119.5066 120.1018 120.3915 110.0234 123.4347 126.5417 119.663 119.8865 120.4504 114.8721 121.7968 123.3302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 -1 -2 179.8002 estimate D2E/DX2|estimate D2E/DX2 183.1797 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 -176.5766 -0.2912 96.8036 -140.3409 -23.8122 -78.6395 44.216 160.7447 0.422 -179.7323 176.2517 -3.9026 0.0762 -179.5833 -0.3457 179.8146 0.1683 179.822 -178.1464 59.382 -55.2537 59.4519 -63.0196 -177.6554 -62.9546 174.5738 59.9381 -173.126 63.9486 -53.7888 -49.6425 -172.5679 69.6947 71.1503 -51.7751 -169.5125 56.7748 -124.7853 -64.5423 113.8976 177.2244 -4.3357 -179.6992 58.5833 -57.8407 -58.1737 -179.8912 63.6848 58.0991 -63.6185 179.9575 -179.8098 58.176 -57.7113 -57.8223 -179.8365 64.2762 58.1912 -63.823 -179.7103 179.0707 -0.3318 0.5668 -178.8357 -178.8632 1.0047 -0.4118 179.4561 -59.7058 -179.8023 60.1181 62.255 -57.8415 -177.9211 178.2252 58.1288 -61.9508 -0.3321 -179.794 179.0856 -0.3763 0.0266 179.8926 -179.8442 0.0218 -179.9307 -0.0683 -0.4688 179.3936 -179.9191 0.2188 0.2154 -179.6467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1640.7157624824 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= 1.68D-06 NBF= 550 NBsUse= 547 1.00D-06 EigRej= 9.51D-07 NBFU= 547 Berny optimization. local minimum Step number 20 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00306 0.00403 0.00447 0.00480 0.00483 0.00532 0.01468 0.01775 0.02112 0.02252 0.02271 0.02278 0.02284 0.02294 0.02297 0.02308 0.02599 0.02617 0.03501 0.03607 0.03642 0.04597 0.04674 0.04849 0.04905 0.05091 0.05386 0.05549 0.05601 0.05667 0.06916 0.07123 0.07587 0.08282 0.08362 0.08405 0.08462 0.08868 0.09770 0.12212 0.12235 0.12421 0.12820 0.14796 0.15632 0.15993 0.16000 0.16000 0.16004 0.16011 0.16045 0.16065 0.17366 0.18016 0.19774 0.21891 0.21974 0.22012 0.22301 0.22891 0.23126 0.23954 0.24568 0.25011 0.26267 0.28128 0.28368 0.28615 0.30005 0.30156 0.30249 0.32273 0.34016 0.34318 0.34333 0.34344 0.34370 0.34492 0.34572 0.34698 0.34711 0.34848 0.34872 0.35328 0.35660 0.35759 0.35869 0.35886 0.36097 0.36223 0.36991 0.40610 0.43469 0.44207 0.47187 0.47762 0.48250 0.48339 0.49839 0.51150 0.54006 0.58741 0.68324 1.34853 -2.90290864e-10 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 3.32011 2.57198 2.73838 2.56101 2.49668 2.49289 2.57549 2.17869 2.94530 2.95988 2.89781 2.77964 2.89153 2.06773 2.07021 2.06292 2.05748 2.89560 2.07074 2.06940 2.64236 2.63519 2.89323 2.07295 2.07241 2.62499 2.04704 2.63387 2.04689 2.06804 2.06567 2.06784 2.63088 2.04504 2.62405 2.04506 2.03920 2.03923 2.10182 1.90972 2.26841 1.78896 1.79581 1.88702 1.96424 1.87999 1.92187 1.86933 1.93800 1.99756 1.88107 1.88961 1.91436 1.91663 1.85928 1.98360 1.90799 1.85978 1.91269 1.90042 1.89707 1.96206 1.91156 1.90875 1.90900 1.91128 1.85829 2.08262 2.13045 2.06939 1.96501 1.90758 1.90849 1.91229 1.91263 1.85456 2.11422 2.10449 2.06437 2.11231 2.09894 2.07193 1.93799 1.94421 1.93767 1.88147 1.87837 1.88141 2.07988 2.10639 2.09686 2.08097 2.10339 2.09882 1.92332 2.14677 2.21307 2.08486 2.08875 2.10957 2.00692 2.12370 2.15255 3.13660 3.19084 -3.07083 -0.00738 1.71330 -2.42697 -0.37979 -1.33208 0.81083 2.85802 0.00868 -3.12530 3.06233 -0.07165 0.00396 -3.13163 -0.00579 3.12783 0.00104 3.13652 -3.12229 1.02632 -0.97841 1.03433 -1.10024 -3.10498 -1.10768 3.04093 1.03620 -3.03818 1.10469 -0.96827 -0.88573 -3.02605 1.18419 1.22343 -0.91689 -2.98985 0.94063 -2.24254 -1.16604 1.93397 3.04971 -0.13346 -3.12959 1.02761 -1.00269 -1.01325 -3.13923 1.11366 1.02440 -1.10158 -3.13188 3.14085 1.01150 -1.01193 -1.01490 3.13894 1.11551 1.01539 -1.11396 -3.13739 3.10896 -0.01736 0.00748 -3.11884 -3.10583 0.03259 -0.00551 3.13291 -1.04333 -3.14059 1.04564 1.08335 -1.01391 -3.11086 3.11178 1.01453 -1.08243 -0.00492 -3.13592 3.12174 -0.00926 0.00104 3.13921 -3.13743 0.00074 -3.13796 0.00028 -0.00690 3.13133 3.13987 0.00164 0.00169 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00011 0.00021 -0.00004 -0.00006 -0.00002 0.00009 0.00004 0.00003 0.00008 -0.00021 -0.00010 0.00012 -0.00006 0.00005 0.00004 0.00006 -0.00002 -0.00002 0.00003 0.00003 0.00004 -0.00002 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00006 0.00003 0.00002 0.00002 0.00002 0.00006 -0.00000 0.00003 0.00000 0.00000 0.00002 -0.00012 -0.00008 0.00025 0.00005 0.00000 0.00006 -0.00056 0.00010 0.00048 -0.00002 -0.00003 -0.00004 -0.00018 0.00013 -0.00003 0.00003 0.00010 0.00006 0.00026 -0.00013 -0.00008 0.00021 -0.00033 -0.00002 0.00005 0.00001 -0.00000 -0.00000 -0.00003 -0.00014 0.00017 0.00002 -0.00001 0.00001 0.00003 -0.00000 0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00004 -0.00001 0.00004 -0.00003 -0.00002 -0.00003 0.00000 -0.00007 0.00007 -0.00000 -0.00005 0.00005 0.00005 0.00010 -0.00016 0.00001 -0.00000 -0.00001 -0.00003 0.00005 -0.00003 -0.00005 0.00006 -0.00069 -0.00011 0.00106 0.00119 0.00086 0.00037 0.00049 0.00016 0.00010 -0.00002 0.00073 0.00061 0.00009 -0.00000 -0.00004 0.00009 -0.00003 0.00006 0.00083 0.00103 0.00094 0.00055 0.00075 0.00066 0.00089 0.00108 0.00100 0.00140 0.00109 0.00142 0.00104 0.00073 0.00106 0.00127 0.00096 0.00129 0.00395 0.00548 0.00392 0.00545 0.00366 0.00519 0.00029 0.00028 0.00028 0.00000 -0.00001 -0.00000 0.00013 0.00011 0.00012 0.00005 0.00005 0.00007 0.00010 0.00010 0.00012 0.00005 0.00005 0.00007 0.00149 0.00148 0.00001 0.00000 -0.00156 -0.00148 -0.00005 0.00003 -0.00005 -0.00003 -0.00002 -0.00004 -0.00003 -0.00001 -0.00008 -0.00007 -0.00005 0.00007 0.00007 0.00007 0.00008 0.00001 0.00002 -0.00007 -0.00006 -0.00010 -0.00010 -0.00011 -0.00011 0.00006 0.00006 0.00005 0.00006 -0.00012 -0.00020 0.00004 0.00006 0.00002 -0.00009 -0.00004 -0.00003 -0.00008 0.00021 0.00011 -0.00012 0.00007 -0.00005 -0.00004 -0.00006 0.00002 0.00002 -0.00003 -0.00003 -0.00004 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00006 -0.00003 -0.00002 -0.00002 -0.00002 -0.00005 0.00000 -0.00003 -0.00000 -0.00000 -0.00002 0.00012 0.00008 -0.00024 -0.00005 -0.00000 -0.00005 0.00057 -0.00010 -0.00048 0.00002 0.00002 0.00004 0.00019 -0.00013 0.00003 -0.00004 -0.00010 -0.00006 -0.00025 0.00012 0.00009 -0.00021 0.00033 0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00003 0.00014 -0.00018 -0.00002 0.00002 -0.00001 -0.00003 -0.00000 -0.00001 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00004 0.00001 -0.00005 0.00003 0.00002 0.00003 -0.00000 0.00007 -0.00007 0.00000 0.00005 -0.00005 -0.00005 -0.00010 0.00016 -0.00001 0.00000 0.00000 0.00003 -0.00005 0.00003 0.00005 -0.00006 0.00071 0.00013 -0.00103 -0.00114 -0.00081 -0.00034 -0.00045 -0.00013 -0.00011 0.00002 -0.00074 -0.00061 -0.00012 -0.00000 0.00004 -0.00010 0.00005 -0.00006 -0.00077 -0.00097 -0.00088 -0.00050 -0.00070 -0.00061 -0.00082 -0.00103 -0.00094 -0.00140 -0.00110 -0.00143 -0.00103 -0.00073 -0.00106 -0.00127 -0.00097 -0.00130 -0.00384 -0.00538 -0.00382 -0.00537 -0.00356 -0.00510 -0.00030 -0.00028 -0.00029 0.00000 0.00002 0.00001 -0.00013 -0.00011 -0.00012 -0.00005 -0.00005 -0.00007 -0.00010 -0.00010 -0.00012 -0.00005 -0.00005 -0.00007 -0.00148 -0.00148 0.00001 0.00001 0.00156 0.00148 0.00003 -0.00005 0.00005 0.00003 0.00002 0.00004 0.00003 0.00001 0.00009 0.00007 0.00005 -0.00007 -0.00008 -0.00007 -0.00008 -0.00001 -0.00002 0.00007 0.00006 0.00010 0.00010 0.00011 0.00010 -0.00007 -0.00006 -0.00006 -0.00005 -0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 0.00002 0.00002 0.00004 0.00005 0.00005 0.00003 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00007 0.00005 0.00006 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00011 0.00009 0.00009 0.00008 0.00010 0.00009 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 3.32010 2.57198 2.73838 2.56101 2.49668 2.49289 2.57549 2.17869 2.94531 2.95988 2.89782 2.77963 2.89153 2.06773 2.07021 2.06292 2.05748 2.89560 2.07074 2.06940 2.64236 2.63519 2.89323 2.07295 2.07241 2.62499 2.04704 2.63387 2.04689 2.06804 2.06567 2.06784 2.63088 2.04504 2.62405 2.04506 2.03920 2.03923 2.10181 1.90972 2.26841 1.78896 1.79581 1.88702 1.96425 1.87999 1.92187 1.86933 1.93799 1.99756 1.88107 1.88960 1.91437 1.91662 1.85928 1.98360 1.90799 1.85978 1.91270 1.90042 1.89708 1.96206 1.91156 1.90875 1.90900 1.91128 1.85829 2.08262 2.13045 2.06939 1.96501 1.90758 1.90849 1.91229 1.91263 1.85456 2.11422 2.10450 2.06437 2.11232 2.09894 2.07193 1.93799 1.94421 1.93767 1.88147 1.87837 1.88141 2.07988 2.10639 2.09686 2.08097 2.10339 2.09882 1.92332 2.14677 2.21307 2.08486 2.08875 2.10957 2.00692 2.12370 2.15255 3.13660 3.19084 -3.07081 -0.00736 1.71334 -2.42693 -0.37975 -1.33205 0.81087 2.85805 0.00867 -3.12531 3.06232 -0.07166 0.00393 -3.13163 -0.00579 3.12783 0.00106 3.13651 -3.12223 1.02638 -0.97836 1.03439 -1.10020 -3.10493 -1.10762 3.04099 1.03625 -3.03818 1.10468 -0.96828 -0.88571 -3.02604 1.18419 1.22343 -0.91690 -2.98985 0.94074 -2.24244 -1.16595 1.93405 3.04981 -0.13337 -3.12960 1.02760 -1.00270 -1.01324 -3.13922 1.11366 1.02440 -1.10158 -3.13188 3.14085 1.01150 -1.01192 -1.01490 3.13894 1.11552 1.01539 -1.11396 -3.13738 3.10896 -0.01736 0.00749 -3.11883 -3.10583 0.03259 -0.00552 3.13290 -1.04333 -3.14058 1.04564 1.08335 -1.01390 -3.11086 3.11178 1.01453 -1.08243 -0.00492 -3.13592 3.12174 -0.00926 0.00105 3.13921 -3.13742 0.00074 -3.13796 0.00027 -0.00690 3.13133 3.13986 0.00164 0.00169 -3.13653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000452 0.000087 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.456217e-10 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 1.7569 1.361 1.4491 1.3552 1.3212 1.3192 1.3629 1.1529 1.5586 1.5663 1.5335 1.4709 1.5301 1.0942 1.0955 1.0917 1.0888 1.5323 1.0958 1.0951 1.3983 1.3945 1.531 1.097 1.0967 1.3891 1.0832 1.3938 1.0832 1.0944 1.0931 1.0943 1.3922 1.0822 1.3886 1.0822 1.0791 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 120.4252 109.4188 129.9702 102.5001 102.8924 108.1181 112.5426 107.7155 110.115 107.1047 111.0393 114.4517 107.7771 108.2665 109.6849 109.8147 106.529 113.652 109.3197 106.5577 109.5893 108.8862 108.6944 112.4176 109.5245 109.3631 109.3778 109.5085 106.4722 119.3251 122.0658 118.5674 112.5867 109.2966 109.3483 109.5662 109.5854 106.2584 121.136 120.5786 118.2797 121.0267 120.2604 118.7126 111.0385 111.395 111.0204 107.8003 107.6226 107.7966 119.1684 120.6875 120.1413 119.2308 120.5154 120.2536 110.1984 123.0007 126.7993 119.4536 119.6767 120.8694 114.9882 121.6789 123.3319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 -1 179.7137 -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 -175.9456 -0.4229 98.165 -139.0554 -21.7605 -76.3223 46.4573 163.7522 0.4975 -179.0665 175.4585 -4.1055 0.2269 -179.4291 -0.3317 179.2117 0.0595 179.7091 -178.8941 58.804 -56.059 59.2627 -63.0392 -177.9022 -63.4654 174.2327 59.3698 -174.0748 63.2939 -55.4776 -50.7484 -173.3797 67.8489 70.0972 -52.5341 -171.3055 53.8942 -128.4879 -66.8094 110.8085 174.7353 -7.6468 -179.3124 58.8778 -57.4499 -58.0548 -179.8646 63.8077 58.694 -63.1159 -179.4435 179.9572 57.9548 -57.9791 -58.1495 179.848 63.9141 58.1774 -63.825 -179.7589 178.13 -0.9949 0.4285 -178.6964 -177.9507 1.8675 -0.3155 179.5027 -59.7785 -179.9423 59.9109 62.0713 -58.0925 -178.2394 178.292 58.1282 -62.0186 -0.282 -179.6749 178.8625 -0.5304 0.0596 179.8634 -179.7613 0.0424 -179.7919 0.0159 -0.3956 179.4122 179.9012 0.0938 0.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0418076290 0 0 0 0 0 0 0 0 0 0 0 0 0 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9628,3.5055,.179;-.7045,-2.4812,-.5775;-1.7944,-2.0249,-1.2049;-2.3738,-3.3441,.5116;1.758,-1.9267,2.1923;1.1598,-.8836,-.1295;2.481,-.3964,-.765;.6019,-2.0511,-.9845;3.1696,.7256,-.0022;.1308,.2302,-.0146;4.4617,1.1711,-.6765;1.4808,-1.4401,1.1878;-.2541,.9186,-1.1615;-.4676,.5699,1.1903;5.1585,2.2899,.0832;-1.1994,1.9253,-1.1101;-1.4203,1.5759,1.2577;-1.071,-3.2653,.4511;-1.7803,2.251,.1061;-2.7687,-2.5675,-.5198;2.2643,-.0695,-1.7859;3.1581,-1.2514,-.8563;1.2944,-2.8938,-.9489;.5239,-1.7317,-2.0224;3.3886,.3988,1.0189;2.4927,1.5795,.0879;4.245,1.5012,-1.6971;5.1379,.3163,-.7719;.1748,.6714,-2.1243;-.2018,.0521,2.1026;4.5186,3.1695,.1673;6.0776,2.5977,-.4147;5.4206,1.9774,1.0949;-1.4896,2.4479,-2.0107;-1.8779,1.8268,2.2043;-.3666,-3.7479,1.1116;-3.8034,-2.4024,-.775; 0.000000 6.442998 0.000000 5.819355 1.337768 0.000000 6.882904 2.171885 2.241105 0.000000 7.473101 3.747476 4.916320 4.680351 0.000000 6.029501 2.495758 3.344558 4.353315 2.614714 0.000000 6.763896 3.811786 4.596155 5.821361 3.407394 1.544958 0.000000 6.703423 1.434365 2.406496 3.572791 3.382983 1.550923 2.513490 0.000000 6.735463 5.061937 5.801047 6.896021 3.720577 2.577759 1.521395 3.907422 0.000000 4.509406 2.892519 3.195094 4.396124 3.488633 1.520772 2.545446 2.523332 3.078907 0.000000 7.829651 6.327614 7.044934 8.277796 5.013591 3.927241 2.527357 5.037384 1.524041 4.481032 0.000000 6.724759 2.996023 4.098065 4.352073 1.150006 1.465677 2.429701 2.421795 2.993034 2.461429 4.379458 0.000000 3.978140 3.478910 3.322417 5.046109 4.836535 2.512385 3.060591 3.095673 3.619764 1.391870 4.747328 3.754057 0.000000 3.983306 3.534189 3.772305 4.406101 3.491374 2.550074 3.667554 3.569755 3.830795 1.387524 5.305059 2.799335 2.387083 0.000000 8.212280 7.587826 8.283628 9.415982 5.813015 5.109388 3.886395 6.383335 2.531835 5.434088 1.521344 5.353366 5.720615 5.986354 0.000000 2.695904 4.466119 3.995880 5.637029 5.872811 3.797050 4.365199 4.367196 4.664216 2.417192 5.727523 4.877546 1.381941 2.768523 6.479159 0.000000 2.695508 4.510070 4.378361 5.066828 4.821159 3.825023 4.816814 4.719344 4.835040 2.415694 6.205060 4.185488 2.764859 1.387270 6.720851 2.403545 0.000000 7.035368 1.344342 2.191916 1.306529 3.581504 3.314568 4.725165 2.516774 5.840845 3.725635 7.180810 3.222744 4.557780 3.952128 8.354807 5.421886 4.920407 0.000000 1.725446 4.900888 4.472389 5.641119 5.858739 4.304156 5.091804 5.037121 5.180747 2.783963 6.382865 5.042791 2.389873 2.392717 6.938934 1.386598 1.382512 5.572452 0.000000 6.116074 2.066770 1.308886 1.350130 5.315742 4.291950 5.686266 3.441431 6.809926 4.060724 8.141218 4.716499 4.346019 4.250011 9.316534 4.795455 4.705869 2.076480 4.958475 0.000000 6.630504 4.011305 4.542441 6.124812 4.419445 2.150869 1.093626 2.707862 2.152496 2.789112 2.756462 3.366822 2.776436 4.090192 4.175702 4.053826 5.054431 5.132447 5.032251 5.759691 0.000000 7.820834 4.063306 5.024645 6.070647 3.422080 2.157979 1.094515 2.681496 2.153635 3.473992 2.756810 2.650965 4.055301 4.544390 4.174328 5.398557 5.781464 4.863250 6.130393 6.080521 1.749261 0.000000 7.768292 2.074554 3.218836 3.973780 3.319258 2.174958 2.771187 1.091342 4.184820 3.462171 5.160383 2.591055 4.120406 4.435958 6.547348 5.428568 5.676027 2.773642 6.085739 4.098674 3.101328 2.485919 0.000000 6.665636 2.039208 2.475560 4.173387 4.395975 2.169451 2.682282 1.088647 4.137515 2.834583 5.073814 3.362464 2.893203 4.074499 6.487392 4.144398 5.047683 3.318719 5.069709 3.714479 2.418251 2.920556 1.759705 0.000000 7.120161 5.253280 6.138631 6.889996 3.073050 2.816211 2.153661 4.216840 1.094237 3.421964 2.149963 2.655160 4.277079 3.863743 2.753949 5.283238 4.956654 5.799713 5.566095 7.005624 3.057812 2.508568 4.370309 4.689894 0.000000 5.786178 5.210978 5.748172 6.935704 4.154704 2.809038 2.152070 4.231590 1.093373 2.722037 2.151256 3.369257 3.089074 3.316288 2.758828 3.896957 4.084138 6.025305 4.325488 6.726714 2.506447 3.057504 4.745676 4.392414 1.750271 0.000000 7.712927 6.450679 7.010671 8.494939 5.750065 4.202765 2.753393 5.137998 2.151977 4.623093 1.094311 4.961366 4.568178 5.604732 2.150811 5.492392 6.390036 7.456215 6.333924 8.193439 2.529466 3.076540 5.346268 4.940075 3.053768 2.502593 0.000000 8.757598 6.480546 7.329685 8.454034 5.024030 4.204444 2.750753 5.121024 2.152704 5.064742 1.094099 4.505492 5.439460 5.944349 2.151001 6.547099 6.979671 7.271459 7.237081 8.419820 3.071536 2.526679 5.010859 5.200654 2.504740 3.054804 1.748496 0.000000 4.814703 3.620082 3.463088 5.437637 5.281056 2.714298 2.882079 2.982201 3.670791 2.155761 4.552195 4.139382 1.082620 3.377808 5.685866 2.118836 3.847109 4.866522 3.360424 4.661471 2.242635 3.768975 3.917409 2.430500 4.503579 3.330257 4.175808 5.156235 0.000000 4.821748 3.721978 4.217759 4.333923 2.786428 2.776999 3.952416 3.820928 4.031101 2.150548 5.542871 2.427884 3.377533 1.082108 6.149665 3.850388 2.126246 3.806303 3.363470 4.508623 4.606149 4.662979 4.497573 4.552318 3.766366 3.694908 6.025935 6.069958 4.288570 0.000000 7.488946 7.730866 8.289615 9.489500 6.139420 5.272303 4.211398 6.627353 2.796660 5.284417 2.169965 5.614106 5.441555 5.715458 1.090926 5.989595 6.244952 8.528271 6.365829 9.299971 4.403140 4.737390 6.957391 6.691333 3.111068 2.576574 2.516726 3.066949 5.509970 5.978796 0.000000 9.105241 8.474669 9.163024 10.372564 6.776892 6.032090 4.692831 7.205562 3.483103 6.413259 2.171452 6.324813 6.592993 7.037604 1.089750 7.341037 7.749867 9.285936 7.882811 10.244406 4.851344 4.851221 7.302212 7.223059 3.757859 3.760482 2.491042 2.493138 6.440188 7.228319 1.759584 0.000000 8.570550 7.758421 8.565193 9.455717 5.464455 5.276236 4.211266 6.616091 2.799583 5.680244 2.169721 5.216281 6.197900 6.054754 1.090858 6.977730 6.854591 8.369072 7.273591 9.504053 4.738230 4.398997 6.703100 6.888574 2.574205 3.121686 3.066631 2.514809 6.291779 6.027696 1.759299 1.759473 0.000000 2.843116 5.192910 4.554959 6.378946 6.881028 4.653696 5.040552 5.066359 5.357999 3.395263 6.231160 5.845554 2.141549 3.849396 6.971788 1.080897 3.383350 6.235104 2.145719 5.386344 4.525431 6.051338 6.116521 4.639317 6.097016 4.584369 5.820669 7.071164 2.437005 4.931244 6.431362 7.735111 7.590527 0.000000 2.845497 5.260596 5.144386 5.463434 5.225731 4.692617 5.723585 5.599630 5.617699 3.392252 6.994243 4.794479 3.845778 2.144083 7.363741 3.384537 1.080933 5.445546 2.142851 5.246252 6.056033 6.648655 6.503068 6.024617 5.583951 4.862385 7.267574 7.769215 4.928001 2.443220 6.846043 8.410995 7.383861 4.278141 0.000000 7.760189 2.138163 3.220808 2.133503 2.999757 3.474795 4.781555 2.865457 5.810036 4.164259 7.120777 2.957087 5.191880 4.319613 8.248554 6.149353 5.429036 1.079492 6.244681 3.134467 5.370981 4.746453 2.780963 3.831401 5.595087 6.132219 7.530508 7.096754 5.504026 3.930456 8.520944 9.171933 8.140632 7.028300 5.878288 0.000000 6.043089 3.106182 2.088961 2.141491 6.321430 5.230384 6.596874 4.424263 7.681401 4.794463 9.005049 5.718554 4.876082 4.881034 10.152319 5.061833 5.063347 3.116735 5.150067 1.078447 6.578885 7.056548 5.124389 4.553186 7.924005 7.499379 8.992539 9.345474 5.205336 5.222653 10.059300 11.079982 10.380785 5.514146 5.519847 4.145041 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4389,3.9623,.1982;-1.2226,-2.317,-.5784;-2.2153,-1.6798,-1.2095;-3.021,-2.8895,.4964;1.2801,-2.2001,2.2084;.8824,-1.0605,-.111;2.2713,-.8013,-.7363;.1404,-2.1127,-.9756;3.1349,.1843,.0366;.0563,.2111,.0041;4.4882,.4074,-.6279;1.0959,-1.6692,1.205;-.1989,.9599,-1.1411;-.4837,.6418,1.2075;5.3595,1.3886,.1419;-.9603,2.112,-1.0895;-1.2527,1.7945,1.275;-1.7234,-3.0323,.4438;-1.4856,2.5259,.1251;-3.2719,-2.0525,-.5329;2.1197,-.4379,-1.7566;2.7943,-1.7583,-.8285;.6798,-3.0608,-.9407;.1244,-1.7801,-2.0121;3.2887,-.1794,1.0571;2.6119,1.1402,.1275;4.3373,.774,-1.6479;5.0104,-.5491,-.7242;.1882,.6479,-2.1028;-.3155,.0824,2.1184;4.8774,2.3635,.2271;6.3207,1.5385,-.3491;5.5582,1.0317,1.1534;-1.1519,2.6802,-1.9889;-1.6674,2.115,2.2203;-1.1152,-3.6302,1.1056;-4.262,-1.7133,-.793; 0.3109432 0.2654761 0.1664019 -101.56335 -14.41491 -14.34564 -14.33312 -14.31117 -10.25964 -10.25562 -10.24933 -10.24543 -10.22816 -10.22243 -10.21301 -10.20728 -10.20240 -10.20063 -10.19952 -10.19894 -10.18330 -10.18037 -10.16738 -9.47858 -7.24306 -7.23343 -7.23300 -1.10829 -0.94674 -0.92871 -0.91582 -0.88621 -0.86140 -0.84218 -0.80822 -0.78124 -0.75450 -0.74866 -0.70606 -0.66136 -0.64709 -0.63935 -0.62049 -0.61348 -0.60144 -0.56546 -0.55992 -0.52454 -0.50975 -0.49663 -0.48917 -0.48594 -0.47245 -0.46148 -0.45417 -0.45025 -0.44655 -0.43603 -0.43159 -0.42603 -0.41439 -0.40599 -0.38889 -0.38684 -0.37947 -0.37101 -0.36630 -0.35915 -0.35653 -0.35016 -0.34740 -0.34365 -0.33810 -0.32612 -0.30647 -0.29130 -0.28420 -0.28019 -0.26159 -0.04351 -0.03832 -0.02208 -0.01052 0.00047 0.00182 0.00303 0.00646 0.00885 0.01384 0.02095 0.02507 0.02954 0.03284 0.03473 0.03837 0.03939 0.04669 0.05475 0.05667 0.05861 0.06339 0.06699 0.06908 0.07045 0.07709 0.07864 0.08468 0.08697 0.09150 0.09579 0.09933 0.10245 0.10530 0.11151 0.11400 0.11483 0.12271 0.12400 0.12780 0.13022 0.13409 0.13479 0.14010 0.14346 0.14428 0.14738 0.15187 0.15634 0.15993 0.16167 0.16463 0.16984 0.17406 0.17576 0.18022 0.18258 0.18305 0.18782 0.19336 0.19706 0.19814 0.20400 0.20488 0.20630 0.20883 0.21184 0.21210 0.21501 0.22150 0.22321 0.22673 0.23025 0.23378 0.23904 0.24035 0.24379 0.24421 0.24530 0.24893 0.25343 0.25484 0.25881 0.26141 0.26489 0.26741 0.27031 0.27285 0.27751 0.28248 0.28338 0.28607 0.28939 0.29511 0.30127 0.30313 0.30733 0.31052 0.31432 0.31629 0.31864 0.32020 0.33286 0.33820 0.33938 0.34576 0.35399 0.35643 0.36085 0.36644 0.37191 0.38786 0.39972 0.40199 0.40890 0.41158 0.42885 0.43529 0.43891 0.44427 0.44599 0.45319 0.46135 0.47319 0.47674 0.48822 0.49006 0.49524 0.51110 0.52364 0.52902 0.53440 0.54306 0.55840 0.56063 0.57125 0.58734 0.58765 0.59490 0.59705 0.60379 0.60818 0.61187 0.61299 0.62086 0.62652 0.62774 0.63852 0.64209 0.64917 0.65467 0.65559 0.66110 0.66606 0.67159 0.67491 0.68330 0.68498 0.69093 0.69950 0.70497 0.70823 0.71940 0.72468 0.72998 0.73716 0.73827 0.74004 0.74472 0.75120 0.75490 0.76105 0.77104 0.77362 0.77961 0.78966 0.79430 0.79694 0.81027 0.83467 0.83935 0.84133 0.85475 0.85598 0.86156 0.86318 0.86365 0.87353 0.88145 0.88351 0.89677 0.89708 0.90885 0.91328 0.92849 0.93970 0.94559 0.95511 0.95551 0.96172 0.96792 0.97643 0.98810 0.99749 1.00574 1.01116 1.01418 1.01961 1.03036 1.03569 1.04933 1.05970 1.07156 1.07992 1.08617 1.10590 1.11647 1.12026 1.14850 1.15501 1.16641 1.17051 1.17755 1.18759 1.19957 1.20995 1.23713 1.24690 1.25747 1.27734 1.28731 1.30016 1.30327 1.31478 1.32437 1.34575 1.35514 1.36395 1.37444 1.37745 1.39969 1.41955 1.44189 1.45489 1.47098 1.48132 1.49240 1.49973 1.51736 1.52255 1.52792 1.53883 1.55087 1.55308 1.56801 1.58002 1.58217 1.58908 1.60044 1.61205 1.62063 1.62537 1.62824 1.63278 1.64017 1.65178 1.65668 1.67396 1.68212 1.69556 1.70307 1.70513 1.71474 1.72246 1.73357 1.73594 1.74028 1.75212 1.75502 1.76449 1.77315 1.77700 1.78535 1.78838 1.80148 1.80745 1.81245 1.81833 1.84704 1.86363 1.86660 1.88113 1.89838 1.91141 1.92362 1.93393 1.95038 1.95356 1.97276 1.97818 1.99183 2.00404 2.01114 2.03197 2.05078 2.05094 2.06988 2.07435 2.09461 2.10132 2.11363 2.11637 2.13475 2.13833 2.16028 2.17143 2.20374 2.21705 2.23144 2.23956 2.25211 2.26528 2.28279 2.29421 2.30120 2.31284 2.31896 2.33135 2.33932 2.34679 2.35267 2.37614 2.38531 2.40339 2.40903 2.42320 2.42626 2.43756 2.45190 2.45424 2.47731 2.48314 2.51816 2.52156 2.53069 2.55392 2.55897 2.56539 2.56778 2.58408 2.60389 2.61531 2.62297 2.63190 2.63955 2.64279 2.66569 2.66978 2.68615 2.69474 2.70629 2.71715 2.72319 2.72799 2.73241 2.73831 2.74775 2.75266 2.76176 2.77353 2.78425 2.78872 2.80064 2.80710 2.82124 2.83165 2.85107 2.85784 2.87551 2.88980 2.91067 2.91262 2.92652 2.92917 2.94164 2.94870 2.95460 2.96690 2.97912 2.98334 3.00289 3.02307 3.04606 3.06009 3.09103 3.10627 3.13296 3.14551 3.15547 3.17447 3.19596 3.21130 3.23663 3.24804 3.28560 3.31385 3.41461 3.45736 3.46783 3.50220 3.54311 3.57399 3.58245 3.62741 3.67897 3.68608 3.69912 3.78086 3.78756 3.81247 3.81616 3.82573 3.83485 3.85898 3.86993 3.89181 3.95346 3.98066 4.00370 4.03018 4.05602 4.07564 4.11544 4.14549 4.15481 4.16698 4.21757 4.29279 4.33377 4.40197 4.48525 4.65922 4.67847 4.82946 4.84575 5.12573 5.47610 9.79111 23.57761 23.79848 23.85670 23.87602 23.89684 23.92359 23.94277 23.96738 23.97013 23.97347 23.97623 24.07057 24.11003 24.19205 24.39859 25.84864 26.13328 26.62915 35.48986 35.56768 35.71008 35.90815 215.78429 1-A. 3.5551 0.7440 -3.3318 4.9288 -132.1076 -134.9480 -130.0194 -5.1012 -4.3413 7.8988 0.2508 -2.5897 2.3390 -5.1012 -4.3413 7.8988 19.6498 -1.7543 -20.5116 26.7222 29.3180 -20.4651 -9.2344 32.3618 -27.7364 1.9290 -4617.3059 -3655.7066 -858.3089 -105.6665 53.7933 -106.5592 49.9534 -49.1511 52.9525 -1524.0339 -959.0310 -768.3300 60.2184 -2.4982 -13.9133 0 0 0 0 0 0 0 0 0 0 0 0 0 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0273,3.5109,.1775;-.7177,-2.5008,-.5754;-1.8322,-2.0558,-1.2176;-2.3968,-3.3597,.5447;1.7508,-1.9245,2.2145;1.1657,-.8821,-.1204;2.5016,-.404,-.7652;.5964,-2.0533,-.9908;3.2,.7284,-.0095;.1305,.2438,-.0094;4.4979,1.173,-.6919;1.4822,-1.4408,1.203;-.214,.9724,-1.152;-.5193,.5365,1.1893;5.1995,2.3068,.0606;-1.175,1.9742,-1.1023;-1.4875,1.5369,1.2559;-1.0822,-3.2723,.4775;-1.8068,2.2491,.1074;-2.8063,-2.6,-.5101;2.283,-.0843,-1.7885;3.1725,-1.2664,-.8447;1.2892,-2.8967,-.9676;.497,-1.7116,-2.0197;3.4198,.4047,1.0141;2.5198,1.5826,.0744;4.2768,1.4942,-1.7172;5.1753,.3149,-.7784;.255,.7579,-2.1045;-.2796,-.0165,2.0893;4.5542,3.1877,.1343;6.1214,2.6091,-.443;5.4593,2.0005,1.0785;-1.4398,2.5302,-1.9922;-1.9882,1.7556,2.19;-.3691,-3.727,1.1476;-3.8441,-2.4495,-.7649; 0.000000 6.483904 0.000000 5.862007 1.361034 0.000000 6.909198 2.193499 2.263694 0.000000 7.518173 3.769502 4.963295 4.695786 0.000000 6.080152 2.524736 3.401287 4.389941 2.623060 0.000000 6.839915 3.846661 4.659981 5.869084 3.428403 1.558586 0.000000 6.742174 1.449088 2.439227 3.608822 3.409211 1.566303 2.529984 0.000000 6.823249 5.108513 5.876661 6.952976 3.752878 2.597074 1.530133 3.934425 0.000000 4.547615 2.927850 3.255790 4.436075 3.503162 1.533456 2.571616 2.541027 3.107561 0.000000 7.927865 6.380689 7.125468 8.343321 5.058448 3.956518 2.545084 5.071471 1.532284 4.517060 0.000000 6.775437 3.020865 4.149993 4.377382 1.152912 1.470920 2.447040 2.443800 3.021057 2.476821 4.417849 0.000000 4.015727 3.556588 3.434149 5.139094 4.856488 2.531198 3.069014 3.136548 3.608374 1.398277 4.738579 3.774463 0.000000 4.020071 3.518253 3.773153 4.372673 3.501530 2.562532 3.718922 3.564315 3.912431 1.394484 5.395967 2.813493 2.400957 0.000000 8.315254 7.650549 8.373246 9.489287 5.868255 5.145262 3.912662 6.426824 2.548339 5.473183 1.531029 5.400775 5.705837 6.091992 0.000000 2.725892 4.529063 4.084950 5.714550 5.895881 3.821197 4.391718 4.401312 4.678350 2.427628 5.743893 4.902811 1.389085 2.783610 6.488188 0.000000 2.725935 4.499852 4.375456 5.030792 4.835947 3.845096 4.874919 4.720140 4.922126 2.427106 6.304870 4.205750 2.781751 1.393786 6.836430 2.418714 0.000000 7.062955 1.355229 2.217105 1.319182 3.586054 3.335180 4.755557 2.541576 5.880531 3.751059 7.229522 3.233679 4.628907 3.915394 8.411905 5.480033 4.888615 0.000000 1.756925 4.920703 4.504300 5.656631 5.874923 4.323385 5.134468 5.048974 5.233931 2.790693 6.445636 5.062891 2.398509 2.400215 7.006640 1.392201 1.388588 5.581025 0.000000 6.153469 2.091974 1.321189 1.362893 5.352343 4.345113 5.749973 3.479781 6.885190 4.118611 8.223202 4.761287 4.460350 4.237477 9.407240 4.892449 4.687476 2.097621 4.989444 0.000000 6.707492 4.039279 4.598721 6.170309 4.437760 2.160515 1.094197 2.712576 2.160212 2.811854 2.772926 3.380948 2.785143 4.135898 4.200288 4.082424 5.110135 5.159770 5.076003 5.819364 0.000000 7.893371 4.090229 5.080275 6.109721 3.436956 2.167876 1.095510 2.697495 2.162844 3.497457 2.780447 2.660931 4.071267 4.584393 4.206719 5.428514 5.829775 4.886112 6.169154 6.134882 1.754842 0.000000 7.810279 2.082851 3.242307 4.010918 3.359122 2.188962 2.779302 1.091650 4.208436 3.481834 5.189834 2.620700 4.154958 4.439487 6.589713 5.460420 5.684202 2.802263 6.100784 4.131639 3.093771 2.493938 0.000000 6.672567 2.045611 2.487400 4.203134 4.421071 2.177783 2.702268 1.088773 4.159487 2.828316 5.107974 3.380792 2.909051 4.047751 6.526015 4.150005 5.022004 3.341527 5.051656 3.739012 2.427245 2.955864 1.771734 0.000000 7.205156 5.299765 6.214373 6.944325 3.106705 2.832681 2.159350 4.246478 1.095786 3.448642 2.159363 2.682568 4.268350 3.945238 2.773872 5.296698 5.042039 5.837517 5.616173 7.079327 3.063658 2.511720 4.400642 4.714397 0.000000 5.873665 5.251432 5.817844 6.987115 4.179797 2.818910 2.156761 4.248932 1.095079 2.740131 2.160510 3.389890 3.057768 3.401993 2.775834 3.897386 4.178106 6.058622 4.377769 6.797339 2.510948 3.063882 4.760654 4.396427 1.755120 0.000000 7.810673 6.496826 7.083231 8.556431 5.790155 4.227970 2.767790 5.163080 2.159194 4.655315 1.096960 4.995166 4.556175 5.689199 2.161544 5.507268 6.485953 7.500334 6.395982 8.269844 2.543964 3.098690 5.363560 4.965427 3.062864 2.510843 0.000000 8.855027 6.534304 7.410709 8.519935 5.069421 4.235924 2.768670 5.159401 2.159643 5.103598 1.096672 4.543962 5.442120 6.029039 2.161575 6.571505 7.072790 7.321313 7.299004 8.501498 3.089514 2.552694 5.045004 5.247306 2.510490 3.063629 1.754885 0.000000 4.853917 3.728755 3.613927 5.568215 5.299682 2.730553 2.862036 3.043036 3.614322 2.160950 4.491122 4.156940 1.083249 3.390843 5.615575 2.128096 3.864677 4.969691 3.371567 4.815588 2.218554 3.767871 3.964639 2.482789 4.457203 3.249173 4.106907 5.115114 0.000000 4.862840 3.669348 4.183902 4.247969 2.789019 2.778598 4.004162 3.795105 4.131250 2.154106 5.654584 2.432705 3.389382 1.083168 6.287547 3.866661 2.136928 3.720565 3.375331 4.451559 4.648554 4.699715 4.483409 4.512263 3.875459 3.801766 6.126311 6.171636 4.298109 0.000000 7.588562 7.788171 8.373084 9.557860 6.190365 5.301920 4.233474 6.663153 2.811112 5.315707 2.178224 5.657104 5.412729 5.820883 1.094360 5.985429 6.362819 8.580134 6.429938 9.385674 4.422799 4.765144 6.992435 6.715924 3.131453 2.592064 2.524396 3.077598 5.422104 6.120005 0.000000 9.213952 8.538250 9.253170 10.447993 6.834999 6.070558 4.720711 7.250027 3.501301 6.455506 2.181732 6.374430 6.581662 7.145529 1.093106 7.353539 7.869593 9.345042 7.955387 10.336522 4.878288 4.886412 7.344323 7.265545 3.778986 3.780556 2.503818 2.504191 6.371957 7.367375 1.767454 0.000000 8.666972 7.820055 8.654061 9.525508 5.518101 5.308722 4.234253 6.660563 2.811821 5.715446 2.177919 5.260839 6.182122 6.156295 1.094254 6.983609 6.964540 8.423536 7.334934 9.592210 4.759741 4.427334 6.749770 6.928464 2.590458 3.134275 3.077416 2.523875 6.225813 6.166467 1.766379 1.767327 0.000000 2.861850 5.276273 4.667503 6.483993 6.907974 4.683557 5.064538 5.114419 5.357717 3.409570 6.228072 5.875025 2.152923 3.865763 6.952938 1.082189 3.396974 6.316345 2.149979 5.512094 4.553665 6.083070 6.160174 4.663075 6.096827 4.565871 5.816135 7.080969 2.454731 4.948773 6.393916 7.718620 7.570164 0.000000 2.865443 5.232462 5.115044 5.388945 5.246343 4.716192 5.792742 5.595177 5.728029 3.407621 7.121415 4.820283 3.863938 2.155361 7.516680 3.398328 1.082198 5.388337 2.147921 5.189650 6.120259 6.706341 6.508136 5.993334 5.696909 4.982776 7.388112 7.886882 4.946799 2.463728 7.005713 8.568895 7.534002 4.288602 0.000000 7.771420 2.143390 3.244681 2.147119 2.980131 3.472294 4.789812 2.882074 5.824816 4.165981 7.147140 2.942247 5.234234 4.266346 8.282375 6.181939 5.382503 1.079099 6.234024 3.155743 5.378139 4.750420 2.813060 3.852829 5.607551 6.139160 7.553305 7.126472 5.575033 3.829219 8.548622 9.208819 8.171907 7.082219 5.811029 0.000000 6.089470 3.132499 2.099398 2.153658 6.360454 5.288640 6.667244 4.463884 7.764628 4.860225 9.094879 5.767065 5.003693 4.877406 10.251345 5.177592 5.052588 3.138247 5.195035 1.079113 6.647066 7.116053 5.156675 4.578642 8.004734 7.580321 9.077880 9.433528 5.374448 5.174157 10.154701 11.180491 10.476387 5.664290 5.464396 4.167231 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5135,3.9641,.1995;-1.213,-2.3377,-.5984;-2.2313,-1.7095,-1.2472;-3.0241,-2.9199,.4937;1.2817,-2.2019,2.2242;.9047,-1.055,-.1045;2.309,-.7966,-.7294;.1618,-2.1082,-.9945;3.1743,.1983,.0468;.0671,.2245,.0085;4.536,.4302,-.6165;1.1087,-1.6709,1.2156;-.1388,1.011,-1.1292;-.5407,.6084,1.2034;5.4048,1.426,.1566;-.9228,2.1565,-1.0782;-1.3322,1.7536,1.2713;-1.7123,-3.0491,.4415;-1.5159,2.5197,.1278;-3.2903,-2.0931,-.5566;2.1586,-.4354,-1.7512;2.8301,-1.7567,-.8117;.7064,-3.0542,-.9736;.1327,-1.7449,-2.0204;3.3253,-.1671,1.0688;2.6426,1.1517,.1333;4.3834,.7933,-1.6403;5.0644,-.5267,-.7057;.3005,.7315,-2.0791;-.4062,.0149,2.0995;4.912,2.4001,.2335;6.37,1.5776,-.3336;5.5981,1.0713,1.1735;-1.0816,2.757,-1.9644;-1.8018,2.0426,2.2025;-1.0919,-3.6212,1.1139;-4.2859,-1.7717,-.8207; 0.3082586 0.2598738 0.1636769 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 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= 1.05D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.53D-07 NBFU= 548 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 1.39867367e+00 2.92707076e-01 -1.31081355e+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 -0.010030627 0.010558321 0.000600249 0.011698729 -0.002706146 0.000084393 -0.004548494 0.011116031 -0.015135612 -0.010849436 -0.006835400 0.009107987 0.001495670 -0.002701811 0.005933311 0.001266397 -0.000544511 0.002870522 0.002855702 -0.000887696 -0.003862421 0.006989503 -0.002175667 -0.006515135 0.000102348 0.001232263 0.001670944 0.000032138 0.000822914 -0.000427617 0.001038127 -0.000458732 -0.001703841 -0.000374867 0.000872875 -0.001533281 0.002405202 -0.000499503 -0.005029519 0.000838663 -0.002207759 0.004821700 0.002210114 0.002430864 0.001015299 -0.000484865 0.001882585 -0.004975060 -0.001522203 0.000241718 0.005376249 0.011378377 -0.007998711 0.009827594 0.004244087 -0.004502616 -0.000436798 -0.017901776 0.000998317 -0.001776636 -0.000459872 0.000470218 -0.000457957 0.000625114 -0.000830067 0.000192787 -0.000016745 -0.000717706 0.000664169 -0.000735044 0.000805477 -0.000133530 0.000115925 -0.000614504 0.001002529 -0.001058127 0.000744044 -0.000104522 -0.000612628 0.000505464 -0.001727495 0.000973978 -0.001583720 -0.000020813 0.000261435 -0.000487009 -0.000346381 0.000705193 -0.000834255 0.000325846 -0.001607174 0.001774823 0.000099088 0.002040478 0.000699336 -0.001077348 0.000391985 -0.000889647 0.002164414 -0.000671133 0.000805316 -0.000614562 -0.000743774 0.000652102 0.000706859 0.000561229 0.000742142 -0.000327257 -0.000613630 0.000120650 -0.000258158 0.017901776 0.004231020 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.28916672466 -1261.28929492475 -0.000128200097 -1261.28929523394 -0.000000309185 -1261.28929624810 -0.000001014157 -1261.28929629544 -0.000000047347 -1261.28929632324 -0.000000027797 -1261.28929632595 -0.000000002708 -1261.28929632606 -0.000000000118 -1261.28929632615 -0.000000000083 -1261.28929632613 0.000000000017 -1261.28929632609 0.000000000045 -1261.28929633 11 1.256703129425e+03 -6.210524183552e+03 2.064045870916e+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) PT68977.300S 2021-07-27T10:34:21.000 Mulliken charges: 1 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 Cl N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.421477 -0.017143 0.020880 -0.128370 -0.238501 1.231371 -0.088168 -0.715127 -0.534762 1.001935 -0.278602 -0.374653 -0.524191 -0.658305 -0.596382 -0.748653 -0.728683 -0.034190 0.552922 -0.101891 0.150431 0.157306 0.189430 0.186059 0.158324 0.162359 0.138156 0.138912 0.108147 0.150398 0.136500 0.141093 0.138377 0.145942 0.149158 0.155207 0.133239 -0.00000 -101.56301 -14.41562 -14.34901 -14.33483 -14.31462 -10.26384 -10.25857 -10.25320 -10.24917 -10.23029 -10.22650 -10.21701 -10.20992 -10.20577 -10.20423 -10.20287 -10.20214 -10.18567 -10.18290 -10.16983 -9.47758 -7.24217 -7.23242 -7.23206 -1.09472 -0.94380 -0.92369 -0.91032 -0.88076 -0.85667 -0.83887 -0.80566 -0.78074 -0.75384 -0.74648 -0.70482 -0.66044 -0.64199 -0.63888 -0.61913 -0.61278 -0.60082 -0.56344 -0.55646 -0.51980 -0.50672 -0.49504 -0.48891 -0.48489 -0.47138 -0.45778 -0.45478 -0.44937 -0.44658 -0.43495 -0.43127 -0.42595 -0.41142 -0.40526 -0.38954 -0.38668 -0.38065 -0.37223 -0.36607 -0.35880 -0.35563 -0.34942 -0.34715 -0.34455 -0.33872 -0.32593 -0.30385 -0.29110 -0.28455 -0.28060 -0.26312 -0.04589 -0.04047 -0.02418 -0.01313 -0.00121 -0.00014 0.00237 0.00415 0.00722 0.01046 0.02000 0.02415 0.02870 0.03115 0.03410 0.03737 0.03769 0.04542 0.05421 0.05570 0.05744 0.06183 0.06569 0.06819 0.06972 0.07617 0.07755 0.08350 0.08609 0.09055 0.09268 0.09745 0.10019 0.10356 0.10916 0.11144 0.11463 0.12036 0.12232 0.12663 0.12934 0.13063 0.13314 0.13843 0.13996 0.14236 0.14622 0.14975 0.15501 0.15747 0.16026 0.16262 0.16828 0.17248 0.17411 0.17810 0.18042 0.18164 0.18536 0.19037 0.19539 0.19731 0.20073 0.20208 0.20409 0.20610 0.20777 0.21029 0.21422 0.21442 0.22046 0.22495 0.22725 0.23144 0.23638 0.23914 0.24050 0.24176 0.24286 0.24358 0.24561 0.25187 0.25736 0.25859 0.26236 0.26485 0.26834 0.27018 0.27357 0.27840 0.28031 0.28239 0.28413 0.28848 0.29650 0.29918 0.30252 0.30635 0.31007 0.31192 0.31565 0.31661 0.31910 0.33387 0.33649 0.33758 0.34136 0.35171 0.35470 0.36360 0.36615 0.37557 0.38687 0.39525 0.40295 0.40722 0.41100 0.42647 0.43397 0.43923 0.44289 0.45009 0.45355 0.45589 0.47050 0.47579 0.48257 0.48912 0.49257 0.50705 0.52333 0.52622 0.53543 0.54354 0.55508 0.55727 0.57232 0.58280 0.58568 0.59172 0.59596 0.60199 0.60584 0.60838 0.61406 0.61580 0.62594 0.62935 0.63628 0.64250 0.64838 0.65166 0.65537 0.65933 0.66632 0.66846 0.67717 0.68099 0.68224 0.68953 0.69514 0.70107 0.70675 0.72068 0.72492 0.72792 0.73271 0.73579 0.73884 0.73986 0.74715 0.75408 0.75987 0.76977 0.77552 0.78084 0.78661 0.79295 0.79630 0.81100 0.83248 0.83830 0.84310 0.85158 0.85710 0.86035 0.86202 0.86355 0.87106 0.87956 0.88382 0.89673 0.89781 0.90833 0.91023 0.92547 0.94011 0.94223 0.95401 0.95445 0.95956 0.96641 0.97518 0.98512 0.99567 1.00208 1.00857 1.01153 1.01849 1.02622 1.03544 1.04681 1.05378 1.06946 1.07871 1.08181 1.09952 1.10902 1.11869 1.14328 1.14895 1.16207 1.16919 1.17322 1.18542 1.19372 1.20725 1.23398 1.24457 1.25109 1.27639 1.28517 1.29252 1.29393 1.31314 1.32344 1.34095 1.34928 1.36077 1.36783 1.37468 1.39333 1.41329 1.43933 1.45094 1.46751 1.47892 1.48941 1.49987 1.51480 1.52020 1.52494 1.53510 1.54661 1.54924 1.56152 1.57261 1.57630 1.58419 1.59408 1.60940 1.61126 1.61845 1.62174 1.62931 1.63256 1.64808 1.65183 1.66654 1.67393 1.68585 1.69372 1.69925 1.70818 1.71489 1.72438 1.72937 1.73187 1.74458 1.74569 1.75679 1.76493 1.77176 1.77806 1.77990 1.79284 1.80080 1.80887 1.81422 1.84136 1.85546 1.85975 1.87071 1.89262 1.90485 1.91546 1.92175 1.93976 1.94522 1.96839 1.97495 1.98582 1.99502 2.00484 2.02212 2.03993 2.04392 2.06438 2.06831 2.08873 2.09382 2.10540 2.10860 2.12889 2.13098 2.15194 2.16395 2.19356 2.20794 2.21925 2.23040 2.24458 2.25854 2.27857 2.28761 2.29739 2.30523 2.30812 2.31837 2.33056 2.33849 2.34233 2.36946 2.37205 2.38982 2.39734 2.41698 2.42069 2.42502 2.44291 2.44726 2.46525 2.47194 2.51184 2.51717 2.52273 2.54841 2.55477 2.55554 2.56191 2.57255 2.59459 2.60500 2.61110 2.61954 2.62833 2.63146 2.65499 2.65856 2.67005 2.68461 2.69475 2.70206 2.71169 2.71554 2.72285 2.73234 2.73476 2.74480 2.75794 2.76755 2.77154 2.78332 2.79101 2.80460 2.81510 2.82318 2.83890 2.85096 2.86865 2.88090 2.89934 2.90550 2.91085 2.92155 2.92988 2.93659 2.94928 2.95821 2.97266 2.97404 2.99295 3.00894 3.03479 3.04456 3.07012 3.09137 3.11829 3.12471 3.14268 3.14852 3.17704 3.19984 3.21066 3.22657 3.27201 3.29526 3.40020 3.43833 3.44922 3.48912 3.52453 3.54982 3.56686 3.61191 3.66300 3.66967 3.68531 3.77281 3.78053 3.79992 3.80301 3.81078 3.82179 3.85261 3.86179 3.88769 3.94741 3.97601 3.99574 4.02381 4.04685 4.06203 4.09603 4.13006 4.14368 4.15043 4.19172 4.25689 4.30989 4.38145 4.46606 4.64530 4.67004 4.80474 4.83257 5.09183 5.43037 9.77981 23.57228 23.77239 23.84309 23.86113 23.88199 23.91256 23.93539 23.94106 23.94160 23.95532 23.96259 24.04589 24.08511 24.16535 24.37597 25.84502 26.12054 26.63262 35.47645 35.53271 35.68005 35.89730 215.77219 1-A. Mulliken charges: 1 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 Cl N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.427635 0.009307 -0.007937 -0.129048 -0.229075 1.171531 -0.013485 -0.709014 -0.589037 1.279298 -0.262818 -0.402810 -0.735783 -0.821598 -0.605902 -0.660652 -0.707381 -0.034950 0.561774 -0.106444 0.149126 0.157729 0.191113 0.185063 0.158903 0.164303 0.138381 0.139816 0.111870 0.152121 0.137534 0.142051 0.139370 0.148976 0.153301 0.158972 0.137762 -0.00000 1.45127540e+00 2.83686915e-01 -1.29728727e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6888 0.7211 -3.2974 5.0000 -131.8465 -135.7810 -130.4464 -4.8576 -4.7787 7.4580 0.8448 -3.0897 2.2449 -4.8576 -4.7787 7.4580 19.8487 -1.7328 -20.3098 29.2391 27.8912 -20.0226 -9.0078 32.7347 -28.5845 1.5113 -4707.8791 -3708.3984 -868.1285 -98.8624 55.0004 -108.3277 45.8855 -53.2056 50.6010 -1551.7023 -977.3378 -776.8538 62.6972 -2.1186 -14.7113 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1261.2892963 2.426E-9 1.379E-6 1.6253459,-3.2739998,1.6486539,-2.94104,-4.3812942,4.9753731 C01 [X(C15H17Cl1N4)] 1.3709938 0.5030239 -1.3179437 0.000002563 -0.000001588 -0.000002037 0.000003687 -0.000001050 0.000005340 -0.000004861 -0.000001212 -0.000002648 -0.000000903 -0.000001129 0.000002247 -0.000000923 0.000001673 -0.000000440 0.000000736 0.000000598 -0.000002988 -0.000000458 -0.000000517 0.000001369 -0.000000898 -0.000000318 0.000003000 0.000000566 -0.000000700 -0.000000844 0.000000653 -0.000000105 0.000001293 0.000000671 0.000000081 0.000000691 -0.000000565 -0.000000143 0.000002492 -0.000001076 0.000000157 -0.000000965 -0.000001086 0.000000983 -0.000000851 0.000000193 -0.000001047 -0.000001260 0.000000793 -0.000001362 -0.000000250 0.000001206 0.000000164 -0.000001860 -0.000000025 0.000001232 -0.000001322 -0.000002168 0.000003525 -0.000001129 0.000001386 0.000003782 0.000000681 0.000000748 -0.000001383 0.000000244 -0.000000190 -0.000000269 0.000000683 -0.000000655 -0.000000526 0.000001026 -0.000000271 -0.000000238 0.000000713 -0.000000033 0.000000211 0.000000131 0.000000523 -0.000000311 -0.000000526 0.000000175 -0.000001229 -0.000000374 0.000000020 -0.000000920 0.000000109 -0.000000207 -0.000000656 -0.000000147 -0.000000114 0.000001112 -0.000000253 0.000000461 -0.000000415 -0.000001093 0.000000455 -0.000000753 -0.000000641 0.000000133 -0.000000027 -0.000000552 0.000000509 -0.000000324 -0.000001457 -0.000000001 0.000001553 -0.000000950 -0.000000800 0.000000899 0.000001740 -0.000000241 0.000000255 0.000000825 271.64029999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0273,3.5109,.1775;-.7177,-2.5008,-.5754;-1.8322,-2.0558,-1.2176;-2.3968,-3.3597,.5447;1.7508,-1.9245,2.2145;1.1657,-.8821,-.1204;2.5016,-.404,-.7652;.5964,-2.0533,-.9908;3.2,.7284,-.0095;.1305,.2438,-.0094;4.4979,1.173,-.6919;1.4822,-1.4408,1.203;-.214,.9724,-1.152;-.5193,.5365,1.1893;5.1995,2.3068,.0606;-1.175,1.9742,-1.1023;-1.4875,1.5369,1.2559;-1.0822,-3.2723,.4775;-1.8068,2.2491,.1074;-2.8063,-2.6,-.5101;2.283,-.0843,-1.7885;3.1725,-1.2664,-.8447;1.2892,-2.8967,-.9676;.497,-1.7116,-2.0197;3.4198,.4047,1.0141;2.5198,1.5826,.0744;4.2768,1.4942,-1.7172;5.1753,.3149,-.7784;.255,.7579,-2.1045;-.2796,-.0165,2.0893;4.5542,3.1877,.1343;6.1214,2.6091,-.443;5.4593,2.0005,1.0785;-1.4398,2.5302,-1.9922;-1.9882,1.7557,2.19;-.3691,-3.727,1.1476;-3.8441,-2.4495,-.7649; Gaussian 16 GINC-CIBELES03 PAULAPLA Optimization myclobutanil CONF1 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0273,3.5109,.1775;-.7177,-2.5008,-.5754;-1.8322,-2.0558,-1.2176;-2.3968,-3.3597,.5447;1.7508,-1.9245,2.2145;1.1657,-.8821,-.1204;2.5016,-.404,-.7652;.5964,-2.0533,-.9908;3.2,.7284,-.0095;.1305,.2438,-.0094;4.4979,1.173,-.6919;1.4822,-1.4408,1.203;-.214,.9724,-1.152;-.5193,.5365,1.1893;5.1995,2.3068,.0606;-1.175,1.9742,-1.1023;-1.4875,1.5369,1.2559;-1.0822,-3.2723,.4775;-1.8068,2.2491,.1074;-2.8063,-2.6,-.5101;2.283,-.0843,-1.7885;3.1725,-1.2664,-.8447;1.2892,-2.8967,-.9676;.497,-1.7116,-2.0197;3.4198,.4047,1.0141;2.5198,1.5826,.0744;4.2768,1.4942,-1.7172;5.1753,.3149,-.7784;.255,.7579,-2.1045;-.2796,-.0165,2.0893;4.5542,3.1877,.1343;6.1214,2.6091,-.443;5.4593,2.0005,1.0785;-1.4398,2.5302,-1.9922;-1.9882,1.7556,2.19;-.3691,-3.727,1.1476;-3.8441,-2.4495,-.7649; Optimization myclobutanil CONF1 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/CONF1/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 1.7569 1.361 1.4491 1.3552 1.3212 1.3192 1.3629 1.1529 1.5586 1.5663 1.5335 1.4709 1.5301 1.0942 1.0955 1.0917 1.0888 1.5323 1.0958 1.0951 1.3983 1.3945 1.531 1.097 1.0967 1.3891 1.0832 1.3938 1.0832 1.0944 1.0931 1.0943 1.3922 1.0822 1.3886 1.0822 1.0791 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 120.4252 109.4188 129.9702 102.5001 102.8924 108.1181 112.5426 107.7155 110.115 107.1047 111.0393 114.4517 107.7771 108.2665 109.6849 109.8147 106.529 113.652 109.3197 106.5577 109.5893 108.8862 108.6944 112.4176 109.5245 109.3631 109.3778 109.5085 106.4722 119.3251 122.0658 118.5674 112.5867 109.2966 109.3483 109.5662 109.5854 106.2584 121.136 120.5786 118.2797 121.0267 120.2604 118.7126 111.0385 111.395 111.0204 107.8003 107.6226 107.7966 119.1684 120.6875 120.1413 119.2308 120.5154 120.2536 110.1984 123.0007 126.7993 119.4536 119.6767 120.8694 114.9882 121.6789 123.3319 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 -1 -2 179.7137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.8217 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 -175.9456 -0.4229 98.165 -139.0554 -21.7605 -76.3223 46.4573 163.7522 0.4975 -179.0665 175.4585 -4.1055 0.2269 -179.4291 -0.3317 179.2117 0.0595 179.7091 -178.8941 58.804 -56.059 59.2627 -63.0392 -177.9022 -63.4654 174.2327 59.3698 -174.0748 63.2939 -55.4776 -50.7484 -173.3797 67.8489 70.0972 -52.5341 -171.3055 53.8942 -128.4879 -66.8094 110.8085 174.7353 -7.6468 -179.3124 58.8778 -57.4499 -58.0548 -179.8646 63.8077 58.694 -63.1159 -179.4435 179.9572 57.9548 -57.9791 -58.1495 179.848 63.9141 58.1774 -63.825 -179.7589 178.13 -0.9949 0.4285 -178.6964 -177.9507 1.8675 -0.3155 179.5027 -59.7785 -179.9423 59.9109 62.0713 -58.0925 -178.2394 178.292 58.1282 -62.0186 -0.282 -179.6749 178.8625 -0.5304 0.0596 179.8634 -179.7613 0.0424 -179.7919 0.0159 -0.3956 179.4122 179.9012 0.0938 0.0969 -179.7105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00127 0.00189 0.00243 0.00303 0.00311 0.00428 0.00565 0.00740 0.01526 0.01719 0.01746 0.02061 0.02203 0.02341 0.02530 0.02611 0.02807 0.02980 0.03404 0.03685 0.03798 0.03864 0.03904 0.03996 0.04027 0.04321 0.04565 0.04597 0.05145 0.05721 0.05791 0.06328 0.06692 0.07067 0.07220 0.07387 0.07563 0.08165 0.08272 0.08446 0.09915 0.10915 0.11402 0.11596 0.11668 0.11809 0.12121 0.12176 0.12450 0.12920 0.13658 0.13816 0.16005 0.16061 0.17256 0.17533 0.17833 0.18298 0.19011 0.19535 0.19913 0.20656 0.22224 0.22475 0.23371 0.25316 0.25429 0.25695 0.26048 0.27772 0.28006 0.28824 0.29403 0.30985 0.31567 0.31967 0.32449 0.32595 0.32896 0.32976 0.33049 0.33191 0.33391 0.33592 0.33728 0.33926 0.34169 0.34861 0.35953 0.36092 0.36211 0.36271 0.36908 0.37060 0.38264 0.41176 0.41475 0.42780 0.45832 0.46641 0.46846 0.50803 0.50996 0.60246 1.24714 Angle between quadratic step and forces= 66.56 degrees. 1 2 0.00003693 0.00000000 0.00000000 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 3.32011 2.57198 2.73838 2.56101 2.49668 2.49289 2.57549 2.17869 2.94530 2.95988 2.89781 2.77964 2.89153 2.06773 2.07021 2.06292 2.05748 2.89560 2.07074 2.06940 2.64236 2.63519 2.89323 2.07295 2.07241 2.62499 2.04704 2.63387 2.04689 2.06804 2.06567 2.06784 2.63088 2.04504 2.62405 2.04506 2.03920 2.03923 2.10182 1.90972 2.26841 1.78896 1.79581 1.88702 1.96424 1.87999 1.92187 1.86933 1.93800 1.99756 1.88107 1.88961 1.91436 1.91663 1.85928 1.98360 1.90799 1.85978 1.91269 1.90042 1.89707 1.96206 1.91156 1.90875 1.90900 1.91128 1.85829 2.08262 2.13045 2.06939 1.96501 1.90758 1.90849 1.91229 1.91263 1.85456 2.11422 2.10449 2.06437 2.11231 2.09894 2.07193 1.93799 1.94421 1.93767 1.88147 1.87837 1.88141 2.07988 2.10639 2.09686 2.08097 2.10339 2.09882 1.92332 2.14677 2.21307 2.08486 2.08875 2.10957 2.00692 2.12370 2.15255 3.13660 3.19084 -3.07083 -0.00738 1.71330 -2.42697 -0.37979 -1.33208 0.81083 2.85802 0.00868 -3.12530 3.06233 -0.07165 0.00396 -3.13163 -0.00579 3.12783 0.00104 3.13652 -3.12229 1.02632 -0.97841 1.03433 -1.10024 -3.10498 -1.10768 3.04093 1.03620 -3.03818 1.10469 -0.96827 -0.88573 -3.02605 1.18419 1.22343 -0.91689 -2.98985 0.94063 -2.24254 -1.16604 1.93397 3.04971 -0.13346 -3.12959 1.02761 -1.00269 -1.01325 -3.13923 1.11366 1.02440 -1.10158 -3.13188 3.14085 1.01150 -1.01193 -1.01490 3.13894 1.11551 1.01539 -1.11396 -3.13739 3.10896 -0.01736 0.00748 -3.11884 -3.10583 0.03259 -0.00551 3.13291 -1.04333 -3.14059 1.04564 1.08335 -1.01391 -3.11086 3.11178 1.01453 -1.08243 -0.00492 -3.13592 3.12174 -0.00926 0.00104 3.13921 -3.13743 0.00074 -3.13796 0.00028 -0.00690 3.13133 3.13987 0.00164 0.00169 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 -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 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00005 0.00003 0.00003 0.00002 0.00005 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 -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 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00005 0.00003 0.00003 0.00002 0.00005 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 3.32009 2.57200 2.73838 2.56101 2.49668 2.49289 2.57550 2.17869 2.94530 2.95988 2.89781 2.77964 2.89153 2.06773 2.07021 2.06292 2.05748 2.89560 2.07074 2.06940 2.64236 2.63519 2.89322 2.07295 2.07241 2.62499 2.04704 2.63387 2.04689 2.06804 2.06567 2.06784 2.63088 2.04504 2.62405 2.04506 2.03920 2.03923 2.10181 1.90972 2.26841 1.78896 1.79581 1.88702 1.96425 1.87999 1.92187 1.86933 1.93799 1.99756 1.88107 1.88961 1.91436 1.91662 1.85928 1.98360 1.90799 1.85978 1.91270 1.90042 1.89707 1.96206 1.91156 1.90875 1.90900 1.91128 1.85829 2.08262 2.13045 2.06939 1.96501 1.90758 1.90849 1.91229 1.91263 1.85456 2.11422 2.10449 2.06437 2.11232 2.09894 2.07193 1.93799 1.94421 1.93767 1.88147 1.87837 1.88140 2.07988 2.10639 2.09686 2.08097 2.10339 2.09882 1.92333 2.14677 2.21306 2.08486 2.08875 2.10956 2.00693 2.12370 2.15254 3.13660 3.19084 -3.07082 -0.00736 1.71332 -2.42694 -0.37976 -1.33206 0.81085 2.85803 0.00867 -3.12530 3.06233 -0.07165 0.00394 -3.13163 -0.00579 3.12782 0.00105 3.13651 -3.12227 1.02634 -0.97839 1.03435 -1.10023 -3.10496 -1.10766 3.04095 1.03622 -3.03819 1.10466 -0.96829 -0.88573 -3.02605 1.18418 1.22341 -0.91692 -2.98987 0.94068 -2.24251 -1.16601 1.93399 3.04975 -0.13343 -3.12958 1.02762 -1.00268 -1.01323 -3.13921 1.11367 1.02442 -1.10157 -3.13187 3.14086 1.01151 -1.01191 -1.01489 3.13895 1.11552 1.01540 -1.11395 -3.13738 3.10895 -0.01737 0.00749 -3.11883 -3.10582 0.03260 -0.00552 3.13291 -1.04333 -3.14059 1.04564 1.08335 -1.01391 -3.11087 3.11178 1.01453 -1.08243 -0.00492 -3.13592 3.12174 -0.00926 0.00105 3.13921 -3.13742 0.00074 -3.13796 0.00027 -0.00690 3.13133 3.13986 0.00164 0.00169 -3.13654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000177 0.000037 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.560745e-10 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 1.7569 1.361 1.4491 1.3552 1.3212 1.3192 1.3629 1.1529 1.5586 1.5663 1.5335 1.4709 1.5301 1.0942 1.0955 1.0917 1.0888 1.5323 1.0958 1.0951 1.3983 1.3945 1.531 1.097 1.0967 1.3891 1.0832 1.3938 1.0832 1.0944 1.0931 1.0943 1.3922 1.0822 1.3886 1.0822 1.0791 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 120.4252 109.4188 129.9702 102.5001 102.8924 108.1181 112.5426 107.7155 110.115 107.1047 111.0393 114.4517 107.7771 108.2665 109.6849 109.8147 106.529 113.652 109.3197 106.5577 109.5893 108.8862 108.6944 112.4176 109.5245 109.3631 109.3778 109.5085 106.4722 119.3251 122.0658 118.5674 112.5867 109.2966 109.3483 109.5662 109.5854 106.2584 121.136 120.5786 118.2797 121.0267 120.2604 118.7126 111.0385 111.395 111.0204 107.8003 107.6226 107.7966 119.1684 120.6875 120.1413 119.2308 120.5154 120.2536 110.1984 123.0007 126.7993 119.4536 119.6767 120.8694 114.9882 121.6789 123.3319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 -1 179.7137 -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 -175.9456 -0.4229 98.165 -139.0554 -21.7605 -76.3223 46.4573 163.7522 0.4975 -179.0665 175.4585 -4.1055 0.2269 -179.4291 -0.3317 179.2117 0.0595 179.7091 -178.8941 58.804 -56.059 59.2627 -63.0392 -177.9022 -63.4654 174.2327 59.3698 -174.0748 63.2939 -55.4776 -50.7484 -173.3797 67.8489 70.0972 -52.5341 -171.3055 53.8942 -128.4879 -66.8094 110.8085 174.7353 -7.6468 -179.3124 58.8778 -57.4499 -58.0548 -179.8646 63.8077 58.694 -63.1159 -179.4435 179.9572 57.9548 -57.9791 -58.1495 179.848 63.9141 58.1774 -63.825 -179.7589 178.13 -0.9949 0.4285 -178.6964 -177.9507 1.8675 -0.3155 179.5027 -59.7785 -179.9423 59.9109 62.0713 -58.0925 -178.2394 178.292 58.1282 -62.0186 -0.282 -179.6749 178.8625 -0.5304 0.0596 179.8634 -179.7613 0.0424 -179.7919 0.0159 -0.3956 179.4122 179.9012 0.0938 0.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1628.5274186869 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 -0.0415318020 0.000000 6.483904 0.000000 5.862007 1.361034 0.000000 6.909198 2.193499 2.263694 0.000000 7.518173 3.769502 4.963295 4.695786 0.000000 6.080152 2.524736 3.401287 4.389941 2.623060 0.000000 6.839915 3.846661 4.659981 5.869084 3.428403 1.558586 0.000000 6.742174 1.449088 2.439227 3.608822 3.409211 1.566303 2.529984 0.000000 6.823249 5.108513 5.876661 6.952976 3.752878 2.597074 1.530133 3.934425 0.000000 4.547615 2.927850 3.255790 4.436075 3.503162 1.533456 2.571616 2.541027 3.107561 0.000000 7.927865 6.380689 7.125468 8.343321 5.058448 3.956518 2.545084 5.071471 1.532284 4.517060 0.000000 6.775437 3.020865 4.149993 4.377382 1.152912 1.470920 2.447040 2.443800 3.021057 2.476821 4.417849 0.000000 4.015727 3.556588 3.434149 5.139094 4.856488 2.531198 3.069014 3.136548 3.608374 1.398277 4.738579 3.774463 0.000000 4.020071 3.518253 3.773153 4.372673 3.501530 2.562532 3.718922 3.564315 3.912431 1.394484 5.395967 2.813493 2.400957 0.000000 8.315254 7.650549 8.373246 9.489287 5.868255 5.145262 3.912662 6.426824 2.548339 5.473183 1.531029 5.400775 5.705837 6.091992 0.000000 2.725892 4.529063 4.084950 5.714550 5.895881 3.821197 4.391718 4.401312 4.678350 2.427628 5.743893 4.902811 1.389085 2.783610 6.488188 0.000000 2.725935 4.499852 4.375456 5.030792 4.835947 3.845096 4.874919 4.720140 4.922126 2.427106 6.304870 4.205750 2.781751 1.393786 6.836430 2.418714 0.000000 7.062955 1.355229 2.217105 1.319182 3.586054 3.335180 4.755557 2.541576 5.880531 3.751059 7.229522 3.233679 4.628907 3.915394 8.411905 5.480033 4.888615 0.000000 1.756925 4.920703 4.504300 5.656631 5.874923 4.323385 5.134468 5.048974 5.233931 2.790693 6.445636 5.062891 2.398509 2.400215 7.006640 1.392201 1.388588 5.581025 0.000000 6.153469 2.091974 1.321189 1.362893 5.352343 4.345113 5.749973 3.479781 6.885190 4.118611 8.223202 4.761287 4.460350 4.237477 9.407240 4.892449 4.687476 2.097621 4.989444 0.000000 6.707492 4.039279 4.598721 6.170309 4.437760 2.160515 1.094197 2.712576 2.160212 2.811854 2.772926 3.380948 2.785143 4.135898 4.200288 4.082424 5.110135 5.159770 5.076003 5.819364 0.000000 7.893371 4.090229 5.080275 6.109721 3.436956 2.167876 1.095510 2.697495 2.162844 3.497457 2.780447 2.660931 4.071267 4.584393 4.206719 5.428514 5.829775 4.886112 6.169154 6.134882 1.754842 0.000000 7.810279 2.082851 3.242307 4.010918 3.359122 2.188962 2.779302 1.091650 4.208436 3.481834 5.189834 2.620700 4.154958 4.439487 6.589713 5.460420 5.684202 2.802263 6.100784 4.131639 3.093771 2.493938 0.000000 6.672567 2.045611 2.487400 4.203134 4.421071 2.177783 2.702268 1.088773 4.159487 2.828316 5.107974 3.380792 2.909051 4.047751 6.526015 4.150005 5.022004 3.341527 5.051656 3.739012 2.427245 2.955864 1.771734 0.000000 7.205156 5.299765 6.214373 6.944325 3.106705 2.832681 2.159350 4.246478 1.095786 3.448642 2.159363 2.682568 4.268350 3.945238 2.773872 5.296698 5.042039 5.837517 5.616173 7.079327 3.063658 2.511720 4.400642 4.714397 0.000000 5.873665 5.251432 5.817844 6.987115 4.179797 2.818910 2.156761 4.248932 1.095079 2.740131 2.160510 3.389890 3.057768 3.401993 2.775834 3.897386 4.178106 6.058622 4.377769 6.797339 2.510948 3.063882 4.760654 4.396427 1.755120 0.000000 7.810673 6.496826 7.083231 8.556431 5.790155 4.227970 2.767790 5.163080 2.159194 4.655315 1.096960 4.995166 4.556175 5.689199 2.161544 5.507268 6.485953 7.500334 6.395982 8.269844 2.543964 3.098690 5.363560 4.965427 3.062864 2.510843 0.000000 8.855027 6.534304 7.410709 8.519935 5.069421 4.235924 2.768670 5.159401 2.159643 5.103598 1.096672 4.543962 5.442120 6.029039 2.161575 6.571505 7.072790 7.321313 7.299004 8.501498 3.089514 2.552694 5.045004 5.247306 2.510490 3.063629 1.754885 0.000000 4.853917 3.728755 3.613927 5.568215 5.299682 2.730553 2.862036 3.043036 3.614322 2.160950 4.491122 4.156940 1.083249 3.390843 5.615575 2.128096 3.864677 4.969691 3.371567 4.815588 2.218554 3.767871 3.964639 2.482789 4.457203 3.249173 4.106907 5.115114 0.000000 4.862840 3.669348 4.183902 4.247969 2.789019 2.778598 4.004162 3.795105 4.131250 2.154106 5.654584 2.432705 3.389382 1.083168 6.287547 3.866661 2.136928 3.720565 3.375331 4.451559 4.648554 4.699715 4.483409 4.512263 3.875459 3.801766 6.126311 6.171636 4.298109 0.000000 7.588562 7.788171 8.373084 9.557860 6.190365 5.301920 4.233474 6.663153 2.811112 5.315707 2.178224 5.657104 5.412729 5.820883 1.094360 5.985429 6.362819 8.580134 6.429938 9.385674 4.422799 4.765144 6.992435 6.715924 3.131453 2.592064 2.524396 3.077598 5.422104 6.120005 0.000000 9.213952 8.538250 9.253170 10.447993 6.834999 6.070558 4.720711 7.250027 3.501301 6.455506 2.181732 6.374430 6.581662 7.145529 1.093106 7.353539 7.869593 9.345042 7.955387 10.336522 4.878288 4.886412 7.344323 7.265545 3.778986 3.780556 2.503818 2.504191 6.371957 7.367375 1.767454 0.000000 8.666972 7.820055 8.654061 9.525508 5.518101 5.308722 4.234253 6.660563 2.811821 5.715446 2.177919 5.260839 6.182122 6.156295 1.094254 6.983609 6.964540 8.423536 7.334934 9.592210 4.759741 4.427334 6.749770 6.928464 2.590458 3.134275 3.077416 2.523875 6.225813 6.166467 1.766379 1.767327 0.000000 2.861850 5.276273 4.667503 6.483993 6.907974 4.683557 5.064538 5.114419 5.357717 3.409570 6.228072 5.875025 2.152923 3.865763 6.952938 1.082189 3.396974 6.316345 2.149979 5.512094 4.553665 6.083070 6.160174 4.663075 6.096827 4.565871 5.816135 7.080969 2.454731 4.948773 6.393916 7.718620 7.570164 0.000000 2.865443 5.232462 5.115044 5.388945 5.246343 4.716192 5.792742 5.595177 5.728029 3.407621 7.121415 4.820283 3.863938 2.155361 7.516680 3.398328 1.082198 5.388337 2.147921 5.189650 6.120259 6.706341 6.508136 5.993334 5.696909 4.982776 7.388112 7.886882 4.946799 2.463728 7.005713 8.568895 7.534002 4.288602 0.000000 7.771420 2.143390 3.244681 2.147119 2.980131 3.472294 4.789812 2.882074 5.824816 4.165981 7.147140 2.942247 5.234234 4.266346 8.282375 6.181939 5.382503 1.079099 6.234024 3.155743 5.378139 4.750420 2.813060 3.852829 5.607551 6.139160 7.553305 7.126472 5.575033 3.829219 8.548622 9.208819 8.171907 7.082219 5.811029 0.000000 6.089470 3.132499 2.099398 2.153658 6.360454 5.288640 6.667244 4.463884 7.764628 4.860225 9.094879 5.767065 5.003693 4.877406 10.251345 5.177592 5.052588 3.138247 5.195035 1.079113 6.647066 7.116053 5.156675 4.578642 8.004734 7.580321 9.077880 9.433528 5.374448 5.174157 10.154701 11.180491 10.476387 5.664290 5.464396 4.167231 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5135,3.9641,.1995;-1.213,-2.3377,-.5984;-2.2313,-1.7095,-1.2472;-3.0241,-2.9199,.4937;1.2817,-2.2019,2.2242;.9047,-1.055,-.1045;2.309,-.7966,-.7294;.1618,-2.1082,-.9945;3.1743,.1983,.0468;.0671,.2245,.0085;4.536,.4302,-.6165;1.1087,-1.6709,1.2156;-.1388,1.011,-1.1292;-.5407,.6084,1.2034;5.4048,1.426,.1566;-.9228,2.1565,-1.0782;-1.3322,1.7536,1.2713;-1.7123,-3.0491,.4415;-1.5159,2.5197,.1278;-3.2903,-2.0931,-.5566;2.1586,-.4354,-1.7512;2.8301,-1.7567,-.8117;.7064,-3.0542,-.9736;.1327,-1.7449,-2.0204;3.3253,-.1671,1.0688;2.6426,1.1517,.1333;4.3834,.7933,-1.6403;5.0644,-.5267,-.7057;.3005,.7315,-2.0791;-.4062,.0149,2.0995;4.912,2.4001,.2335;6.37,1.5776,-.3336;5.5981,1.0713,1.1735;-1.0816,2.757,-1.9644;-1.8018,2.0426,2.2025;-1.0919,-3.6212,1.1139;-4.2859,-1.7717,-.8207; 0.3082586 0.2598738 0.1636769 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= 1.05D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.53D-07 NBFU= 548 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.28929632601 -1261.28929633 1 1.256703129698e+03 -6.210524182653e+03 2.064045869744e+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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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. 11447 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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 81.56% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 1.92D+02 4.29D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 4.90D+01 1.07D+00. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 6.82D-01 6.23D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 2.89D-03 3.72D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 8.13D-06 1.47D-04. 102 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.31D-08 8.87D-06. 31 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.75D-11 5.73D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 2.41D-14 2.73D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 691 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.606 -22.126 212.684 -5.202 -13.288 179.456 296.968 -49.419 307.283 -14.783 -35.693 325.029 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT39273.300S 2021-07-27T11:15:17.000 -101.56301 -14.41562 -14.34901 -14.33483 -14.31462 -10.26384 -10.25857 -10.25320 -10.24917 -10.23029 -10.22650 -10.21701 -10.20992 -10.20577 -10.20423 -10.20287 -10.20214 -10.18567 -10.18290 -10.16983 -9.47758 -7.24217 -7.23242 -7.23206 -1.09472 -0.94380 -0.92369 -0.91032 -0.88076 -0.85667 -0.83887 -0.80566 -0.78074 -0.75384 -0.74648 -0.70482 -0.66044 -0.64199 -0.63888 -0.61913 -0.61278 -0.60082 -0.56344 -0.55646 -0.51980 -0.50672 -0.49504 -0.48891 -0.48489 -0.47138 -0.45778 -0.45478 -0.44937 -0.44658 -0.43495 -0.43127 -0.42595 -0.41142 -0.40526 -0.38954 -0.38668 -0.38065 -0.37223 -0.36607 -0.35880 -0.35563 -0.34942 -0.34715 -0.34455 -0.33872 -0.32593 -0.30385 -0.29110 -0.28455 -0.28060 -0.26312 -0.04589 -0.04047 -0.02418 -0.01313 -0.00121 -0.00014 0.00237 0.00415 0.00722 0.01046 0.02000 0.02415 0.02870 0.03115 0.03410 0.03737 0.03769 0.04542 0.05421 0.05570 0.05744 0.06183 0.06569 0.06819 0.06972 0.07617 0.07755 0.08350 0.08609 0.09055 0.09268 0.09745 0.10019 0.10356 0.10916 0.11144 0.11463 0.12036 0.12232 0.12663 0.12934 0.13063 0.13314 0.13843 0.13996 0.14236 0.14622 0.14975 0.15501 0.15747 0.16026 0.16262 0.16828 0.17248 0.17411 0.17810 0.18042 0.18164 0.18536 0.19037 0.19539 0.19731 0.20073 0.20208 0.20409 0.20610 0.20777 0.21029 0.21422 0.21442 0.22046 0.22495 0.22725 0.23144 0.23638 0.23914 0.24050 0.24176 0.24286 0.24358 0.24561 0.25187 0.25736 0.25859 0.26236 0.26485 0.26834 0.27018 0.27357 0.27840 0.28031 0.28239 0.28413 0.28848 0.29650 0.29918 0.30252 0.30635 0.31007 0.31192 0.31565 0.31661 0.31910 0.33387 0.33649 0.33758 0.34136 0.35171 0.35470 0.36360 0.36615 0.37557 0.38687 0.39525 0.40295 0.40722 0.41100 0.42647 0.43397 0.43923 0.44289 0.45009 0.45355 0.45589 0.47050 0.47579 0.48257 0.48912 0.49257 0.50705 0.52333 0.52622 0.53543 0.54354 0.55508 0.55727 0.57232 0.58280 0.58568 0.59172 0.59596 0.60199 0.60584 0.60838 0.61406 0.61580 0.62594 0.62935 0.63628 0.64250 0.64838 0.65166 0.65537 0.65933 0.66632 0.66846 0.67717 0.68099 0.68224 0.68953 0.69514 0.70107 0.70675 0.72068 0.72492 0.72792 0.73271 0.73579 0.73884 0.73986 0.74715 0.75408 0.75987 0.76977 0.77552 0.78084 0.78661 0.79295 0.79630 0.81100 0.83248 0.83830 0.84310 0.85158 0.85710 0.86035 0.86202 0.86355 0.87106 0.87956 0.88382 0.89673 0.89781 0.90833 0.91023 0.92547 0.94011 0.94223 0.95401 0.95445 0.95956 0.96641 0.97518 0.98512 0.99567 1.00208 1.00857 1.01153 1.01849 1.02622 1.03544 1.04681 1.05378 1.06946 1.07871 1.08181 1.09952 1.10902 1.11869 1.14328 1.14895 1.16207 1.16919 1.17322 1.18542 1.19372 1.20725 1.23398 1.24457 1.25109 1.27639 1.28517 1.29252 1.29393 1.31314 1.32344 1.34095 1.34928 1.36077 1.36783 1.37468 1.39333 1.41329 1.43933 1.45094 1.46751 1.47892 1.48941 1.49987 1.51480 1.52020 1.52494 1.53510 1.54661 1.54924 1.56152 1.57261 1.57630 1.58419 1.59408 1.60940 1.61126 1.61845 1.62174 1.62931 1.63256 1.64808 1.65183 1.66654 1.67393 1.68585 1.69372 1.69925 1.70818 1.71489 1.72438 1.72937 1.73187 1.74458 1.74569 1.75679 1.76493 1.77176 1.77806 1.77990 1.79284 1.80080 1.80887 1.81422 1.84136 1.85546 1.85975 1.87071 1.89262 1.90485 1.91546 1.92175 1.93976 1.94522 1.96839 1.97495 1.98582 1.99502 2.00484 2.02212 2.03993 2.04392 2.06438 2.06831 2.08873 2.09382 2.10540 2.10860 2.12889 2.13098 2.15194 2.16395 2.19356 2.20794 2.21925 2.23040 2.24458 2.25854 2.27857 2.28761 2.29739 2.30523 2.30812 2.31837 2.33056 2.33849 2.34233 2.36946 2.37205 2.38982 2.39734 2.41698 2.42069 2.42502 2.44291 2.44726 2.46525 2.47194 2.51184 2.51717 2.52273 2.54841 2.55477 2.55554 2.56191 2.57255 2.59459 2.60500 2.61110 2.61954 2.62833 2.63146 2.65499 2.65856 2.67005 2.68461 2.69475 2.70206 2.71169 2.71554 2.72285 2.73234 2.73476 2.74480 2.75794 2.76755 2.77154 2.78332 2.79101 2.80460 2.81510 2.82318 2.83890 2.85096 2.86865 2.88090 2.89934 2.90550 2.91085 2.92155 2.92988 2.93659 2.94928 2.95821 2.97266 2.97404 2.99295 3.00894 3.03479 3.04456 3.07012 3.09137 3.11829 3.12471 3.14268 3.14852 3.17704 3.19984 3.21066 3.22657 3.27201 3.29526 3.40020 3.43833 3.44922 3.48912 3.52453 3.54982 3.56686 3.61191 3.66300 3.66967 3.68531 3.77281 3.78053 3.79992 3.80301 3.81078 3.82179 3.85261 3.86179 3.88769 3.94741 3.97601 3.99574 4.02381 4.04685 4.06203 4.09603 4.13006 4.14368 4.15043 4.19172 4.25689 4.30989 4.38145 4.46606 4.64530 4.67004 4.80474 4.83257 5.09183 5.43037 9.77981 23.57228 23.77239 23.84309 23.86113 23.88199 23.91256 23.93539 23.94106 23.94160 23.95532 23.96259 24.04589 24.08511 24.16535 24.37597 25.84502 26.12054 26.63262 35.47645 35.53271 35.68005 35.89730 215.77219 1-A. Mulliken charges: 1 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 Cl N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.427635 0.009307 -0.007937 -0.129048 -0.229075 1.171531 -0.013485 -0.709014 -0.589037 1.279298 -0.262818 -0.402810 -0.735783 -0.821598 -0.605902 -0.660652 -0.707381 -0.034950 0.561774 -0.106444 0.149126 0.157729 0.191113 0.185063 0.158903 0.164303 0.138381 0.139816 0.111870 0.152121 0.137534 0.142051 0.139370 0.148976 0.153301 0.158972 0.137762 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N N N N C C C C C C C C C C C C C C C 0.427635 0.009307 -0.007937 -0.129048 -0.229075 1.171531 0.293369 -0.332838 -0.265831 1.279298 0.015379 -0.402810 -0.623914 -0.669477 -0.186947 -0.511676 -0.554080 0.124022 0.561774 0.031318 0.00000 1.45127548e+00 2.83686805e-01 -1.29728696e+00 2.20605696e+02 -2.21256409e+01 2.12683605e+02 -5.20227849e+00 -1.32878842e+01 1.79456084e+02 -3.8394 -1.0870 0.0010 0.0011 0.0013 2.3090 19.1885 30.1053 39.4792 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 19.1479 30.1027 39.4780 52.7274 62.1555 65.7551 94.5674 109.1706 125.5438 136.4238 167.6296 179.3463 211.0421 231.9030 253.7057 266.3629 318.8782 327.7684 357.6275 372.9014 415.3798 422.9091 447.5063 450.5838 531.3733 533.1042 639.8541 646.5913 652.6956 677.3600 691.1501 735.8684 749.1854 753.8062 775.1134 801.7867 832.7256 842.3842 863.9476 865.6683 902.1441 909.8292 951.5420 963.1869 972.4836 982.5388 998.7223 1016.2776 1027.1271 1038.2366 1048.3989 1071.5952 1082.0595 1107.8066 1139.4891 1147.2959 1160.9156 1162.5100 1186.8825 1225.4907 1228.3695 1232.1694 1281.2421 1299.8354 1308.7214 1317.3055 1332.9653 1338.9006 1347.0066 1364.1940 1367.5823 1389.9445 1395.8908 1415.6705 1420.2528 1436.0687 1453.7319 1482.5546 1493.3032 1495.7666 1501.7088 1502.3385 1513.0422 1526.3020 1540.8832 1613.4010 1637.6261 2344.1359 3002.8769 3018.0693 3020.8668 3026.5374 3028.7576 3053.6134 3070.4064 3073.9301 3083.6163 3088.4088 3136.6433 3177.8909 3185.0979 3202.5303 3204.1145 3247.5403 3252.1417 5.9649 5.4666 3.9336 4.9351 4.5577 1.6110 5.6253 7.7461 7.2521 3.1189 7.1242 5.2045 4.2336 2.4075 1.3705 3.8908 4.4275 6.0237 6.4834 2.8328 2.9371 3.4542 3.9137 3.8418 8.3349 3.0180 4.7656 7.1282 5.0096 4.1940 3.6055 3.3262 1.9237 1.8661 4.5561 1.3709 1.3448 1.5079 1.4421 1.9308 1.4035 1.9514 1.3852 1.4430 5.4690 1.3970 4.0989 3.1832 4.5760 3.1074 2.9595 2.4228 3.2872 3.2112 2.2925 1.5731 1.6625 1.9423 2.5399 1.2322 1.4534 1.8003 1.9333 1.3145 2.9277 5.4539 1.5241 1.3121 1.1904 1.3449 1.7725 1.4162 2.7367 1.4432 1.2714 2.6793 3.0062 1.1464 1.0627 1.0810 1.0384 1.0718 1.0941 2.2012 3.9785 6.6897 5.4436 12.6913 1.0590 1.0452 1.0491 1.0963 1.0658 1.1010 1.0644 1.1028 1.1029 1.1013 1.1037 1.0883 1.0891 1.0942 1.0949 1.0960 1.1016 0.0013 0.0029 0.0036 0.0081 0.0104 0.0041 0.0296 0.0544 0.0673 0.0342 0.1179 0.0986 0.1111 0.0763 0.0520 0.1626 0.2653 0.3813 0.4886 0.2321 0.2986 0.3640 0.4618 0.4596 1.3866 0.5053 1.1495 1.7559 1.2574 1.1337 1.0148 1.0612 0.6362 0.6247 1.6128 0.5193 0.5494 0.6304 0.6342 0.8525 0.6730 0.9517 0.7390 0.7887 3.0473 0.7946 2.4088 1.9371 2.8444 1.9735 1.9165 1.6392 2.2676 2.3219 1.7538 1.2200 1.3201 1.5465 2.1081 1.0903 1.2921 1.6104 1.8698 1.3085 2.9544 5.5761 1.5956 1.3858 1.2725 1.4746 1.9532 1.6120 3.1418 1.7041 1.5110 3.2555 3.7431 1.4846 1.3962 1.4250 1.3797 1.4253 1.4757 3.0213 5.5655 10.2599 8.6013 41.0887 5.6261 5.6095 5.6406 5.9166 5.7604 6.0490 5.9123 6.1393 6.1786 6.1893 6.3977 6.4756 6.5095 6.6117 6.6230 6.8105 6.8643 0.1013 0.3269 0.0520 0.3748 0.2874 0.0218 4.5561 2.3754 3.8883 1.1196 1.0909 0.3651 0.2569 0.3155 0.1295 0.1039 1.0144 1.4663 5.6610 1.8553 0.0518 0.1293 1.9388 0.9641 5.6719 21.2935 3.6706 0.5810 1.7719 22.6776 22.1006 12.4491 15.5797 5.4413 1.3160 0.5527 8.6413 21.6399 17.3151 1.3850 5.8123 0.6277 1.6540 1.8141 10.4335 0.1733 9.4873 9.1541 38.8690 11.8820 4.3054 2.4094 5.1232 62.0185 1.8788 2.8999 5.1379 28.4660 2.6013 3.9393 19.0224 3.0235 2.9657 0.7283 35.8474 0.1438 3.1236 0.2558 0.4827 4.1249 4.1084 16.3542 10.6200 1.1981 4.5559 9.5631 19.8157 3.6763 2.7471 6.0219 9.4665 2.0917 11.0627 61.0637 60.0331 1.2448 11.5525 6.9385 20.0751 14.3043 13.5887 13.0121 38.6761 1.7180 15.8114 17.6953 72.6967 40.3971 3.2811 6.5321 0.2667 2.0252 0.1659 0.9571 3.0006 0.16 0.13 0.02 -0.00 -0.08 -0.01 -0.02 -0.12 -0.03 0.00 -0.18 -0.05 -0.04 -0.01 0.00 -0.04 -0.01 -0.00 -0.04 0.02 0.01 -0.01 -0.03 -0.00 -0.07 0.04 0.02 -0.04 -0.01 -0.01 -0.08 0.08 0.03 -0.04 -0.01 0.00 -0.16 -0.10 -0.05 0.12 0.11 0.04 -0.11 0.11 0.05 -0.10 -0.06 -0.04 0.18 0.15 0.05 0.01 -0.11 -0.03 0.07 0.07 0.01 -0.02 -0.18 -0.05 -0.05 0.03 0.02 -0.02 0.03 0.00 0.02 -0.01 -0.00 -0.01 -0.04 -0.01 -0.07 0.03 0.02 -0.10 0.02 0.03 -0.08 0.09 0.04 -0.05 0.10 0.03 -0.29 -0.19 -0.08 0.21 0.18 0.07 -0.14 0.09 0.05 -0.11 0.14 0.05 -0.11 0.10 0.04 -0.19 -0.13 -0.07 0.32 0.25 0.08 0.03 -0.09 -0.02 -0.03 -0.23 -0.07 -0.03 -0.08 0.02 0.00 0.03 -0.01 0.07 -0.04 -0.18 -0.09 0.26 -0.04 0.06 -0.01 0.05 0.03 -0.04 0.04 0.02 -0.02 0.02 0.04 -0.06 0.06 0.01 -0.01 0.01 0.01 -0.05 0.03 -0.01 0.04 -0.03 0.05 -0.02 0.04 -0.10 -0.13 -0.00 0.13 0.03 0.06 -0.02 0.06 -0.04 -0.12 -0.14 -0.00 0.12 0.02 0.06 -0.09 0.21 0.07 -0.01 -0.06 0.03 0.01 0.11 -0.19 -0.01 -0.01 0.02 0.03 -0.01 -0.00 -0.00 -0.08 0.14 0.10 -0.12 0.03 0.05 -0.02 -0.00 -0.01 -0.02 0.04 -0.05 0.05 -0.02 0.01 0.06 -0.06 -0.20 -0.19 -0.03 0.22 0.09 0.09 -0.05 0.04 -0.02 -0.04 0.09 -0.07 0.02 0.05 -0.05 -0.21 -0.20 -0.03 0.20 0.08 0.09 -0.16 0.29 0.20 0.04 0.10 -0.31 0.11 0.02 0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.03 -0.04 0.04 -0.02 -0.03 -0.04 0.05 -0.00 -0.05 0.03 0.01 -0.06 0.05 0.00 -0.05 0.03 -0.04 0.02 -0.01 0.00 -0.05 0.02 -0.07 0.08 -0.04 -0.01 -0.05 0.04 0.12 0.01 0.04 -0.10 -0.11 -0.01 -0.15 0.23 -0.14 0.14 0.03 0.04 -0.08 -0.09 -0.02 -0.05 0.01 0.01 0.05 -0.02 0.01 -0.01 0.03 -0.04 0.02 -0.13 0.02 0.03 -0.05 0.12 -0.01 -0.06 0.04 0.02 -0.05 0.03 -0.00 0.07 0.01 -0.10 -0.01 -0.04 -0.11 -0.02 -0.07 0.02 0.12 0.04 0.20 0.06 0.07 -0.19 -0.16 -0.03 -0.24 0.20 -0.23 -0.17 0.28 -0.16 -0.11 0.35 -0.11 0.24 0.09 0.06 -0.16 -0.13 -0.05 -0.07 0.01 0.03 0.01 0.04 -0.06 0.01 -0.05 -0.04 -0.01 0.00 -0.03 -0.01 0.17 0.14 0.04 0.09 0.10 -0.01 -0.12 -0.09 0.01 -0.05 -0.06 0.02 -0.02 -0.03 -0.02 -0.02 -0.07 -0.04 -0.02 0.03 0.02 -0.04 -0.04 -0.04 0.09 0.08 -0.01 -0.08 -0.07 -0.03 -0.07 -0.06 0.08 -0.01 -0.03 -0.13 0.12 0.15 -0.03 -0.07 -0.05 0.08 -0.01 -0.02 0.02 -0.04 -0.04 0.03 -0.04 -0.04 0.02 0.22 0.20 0.03 0.00 -0.02 0.04 -0.01 -0.04 -0.04 -0.03 -0.09 -0.03 -0.01 -0.06 -0.04 -0.06 0.01 -0.09 -0.05 0.07 -0.03 0.13 0.09 0.03 0.13 0.05 -0.07 -0.10 -0.07 0.12 0.02 -0.02 -0.20 0.08 0.18 -0.12 0.21 0.20 -0.14 0.08 0.14 -0.07 -0.10 -0.07 0.13 0.02 -0.01 0.03 -0.16 -0.16 0.03 0.34 0.33 0.07 0.05 0.03 0.00 -0.04 0.01 -0.03 -0.18 -0.08 0.04 0.12 0.16 0.09 0.03 -0.07 -0.01 -0.01 -0.07 -0.02 0.03 -0.08 -0.01 -0.03 -0.04 -0.04 -0.00 -0.01 -0.04 -0.03 -0.07 -0.04 0.08 0.02 0.04 0.01 -0.07 -0.01 0.02 -0.04 -0.09 -0.08 -0.07 -0.03 -0.06 0.20 0.02 0.03 -0.02 -0.08 -0.07 -0.05 0.04 0.14 0.15 -0.01 -0.00 -0.02 -0.00 -0.08 0.01 -0.03 0.09 -0.06 -0.02 0.04 -0.13 0.01 -0.02 -0.05 -0.05 -0.04 -0.05 -0.04 -0.08 -0.04 -0.06 -0.02 0.07 -0.03 0.26 0.09 -0.05 0.09 -0.14 0.02 0.05 -0.04 -0.13 -0.12 -0.09 -0.02 -0.08 0.39 -0.03 0.02 0.23 -0.03 -0.26 0.14 0.06 0.08 0.01 -0.10 -0.11 -0.05 0.07 0.28 0.24 -0.02 -0.15 -0.02 -0.00 -0.00 -0.02 0.00 0.00 0.01 0.01 0.02 0.02 -0.01 -0.03 -0.03 -0.02 0.00 0.03 0.00 -0.00 0.02 0.00 -0.00 0.02 0.00 -0.00 0.02 0.04 -0.07 0.06 0.01 0.00 0.02 -0.07 0.13 -0.10 -0.01 -0.00 0.02 0.02 -0.00 0.01 -0.00 0.01 0.01 0.03 -0.04 -0.00 0.02 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.03 -0.02 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.06 0.04 -0.02 -0.01 -0.05 -0.00 -0.00 0.03 0.02 -0.00 0.02 0.21 -0.22 -0.02 -0.00 -0.12 0.28 -0.25 0.37 0.01 -0.06 0.16 -0.43 0.02 -0.00 0.02 -0.01 0.01 0.01 0.00 -0.08 0.35 -0.07 0.13 -0.14 0.24 -0.30 -0.13 0.02 -0.00 -0.00 -0.02 0.01 -0.01 -0.02 -0.05 -0.03 0.00 0.02 -0.01 0.09 0.06 0.05 0.05 -0.09 -0.03 0.12 0.11 0.05 -0.01 0.02 -0.08 0.13 0.21 0.10 -0.02 -0.02 0.01 -0.04 0.05 -0.01 0.07 -0.11 0.05 -0.06 0.10 -0.05 -0.10 -0.07 -0.02 -0.02 -0.00 -0.02 0.05 0.08 0.05 -0.13 -0.09 -0.03 -0.13 -0.09 -0.03 0.05 -0.10 0.02 -0.11 -0.07 -0.02 -0.11 -0.08 -0.02 -0.03 -0.13 -0.10 -0.07 -0.05 -0.01 0.08 0.17 0.02 -0.07 0.02 -0.02 0.00 0.07 -0.00 0.07 -0.11 0.19 0.16 -0.21 0.02 -0.10 0.17 -0.02 -0.04 0.11 -0.15 0.03 0.02 -0.02 -0.11 -0.05 -0.02 -0.14 -0.09 -0.03 -0.13 -0.09 -0.03 0.14 -0.06 0.04 0.07 -0.17 0.04 0.00 -0.15 0.01 -0.10 -0.07 -0.02 -0.10 -0.08 -0.02 -0.09 -0.28 -0.16 0.12 0.32 0.06 -0.02 -0.05 -0.05 -0.12 0.09 0.10 -0.10 0.07 0.06 -0.18 -0.14 -0.13 0.45 0.11 -0.01 0.01 -0.01 -0.00 -0.01 -0.04 -0.09 -0.10 0.01 0.08 -0.04 -0.01 -0.09 0.06 0.01 0.02 -0.00 0.03 0.02 0.17 0.03 -0.00 0.10 0.03 0.03 0.06 0.01 0.02 -0.11 0.01 0.16 0.10 0.03 0.02 0.06 0.01 0.01 -0.17 -0.05 -0.02 0.06 0.00 0.00 -0.14 -0.06 -0.07 -0.04 -0.06 -0.09 -0.01 -0.04 -0.07 -0.17 -0.03 0.09 -0.11 -0.02 0.07 -0.09 0.01 -0.07 -0.06 -0.02 -0.13 0.08 0.08 0.02 0.03 0.05 0.02 0.12 0.03 0.03 0.06 0.01 0.02 -0.15 -0.01 0.17 -0.06 0.08 0.27 -0.21 -0.04 0.16 0.12 0.03 0.02 0.04 0.01 -0.00 -0.19 -0.08 -0.02 -0.14 -0.10 -0.13 -0.03 -0.07 0.13 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 -0.00 0.01 -0.19 0.43 0.17 0.01 -0.03 -0.10 0.03 -0.11 -0.08 -0.01 -0.05 -0.04 0.06 -0.20 0.00 0.06 0.01 -0.12 0.04 -0.05 0.01 -0.06 0.13 -0.01 0.05 0.05 -0.09 0.10 -0.01 -0.09 -0.13 0.07 0.05 0.04 0.05 -0.03 0.10 -0.03 -0.03 0.00 -0.02 -0.02 0.05 -0.00 -0.00 -0.00 0.00 0.01 0.06 -0.05 -0.06 -0.03 -0.15 -0.12 -0.02 -0.06 -0.01 -0.01 -0.09 -0.06 0.10 -0.32 -0.05 0.04 -0.23 0.14 0.01 -0.06 0.02 0.16 0.02 0.02 0.03 0.08 -0.11 0.12 -0.03 -0.11 -0.27 -0.00 0.02 -0.13 0.20 0.09 -0.12 0.10 0.06 0.01 0.08 -0.00 0.13 -0.06 -0.01 0.00 -0.02 -0.02 -0.01 0.01 0.03 -0.01 -0.06 0.01 0.00 -0.01 0.02 0.01 -0.01 0.01 -0.02 0.00 -0.00 -0.17 0.00 0.04 0.01 -0.02 -0.00 0.00 -0.01 -0.02 0.00 -0.03 0.02 -0.11 0.20 -0.17 0.04 -0.01 -0.00 -0.04 0.10 -0.07 -0.03 -0.00 0.01 0.07 0.01 0.01 0.06 -0.00 0.01 0.03 -0.08 0.08 0.08 0.02 0.02 0.07 0.00 0.01 -0.02 -0.01 0.02 0.06 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.21 -0.09 0.09 0.02 0.17 -0.00 -0.03 0.03 -0.00 -0.04 0.01 -0.20 0.43 -0.07 -0.14 0.20 -0.42 0.06 0.20 -0.05 -0.15 0.05 -0.11 0.08 0.01 0.01 0.06 -0.00 0.01 0.13 -0.04 0.19 0.07 -0.12 0.13 -0.04 -0.23 0.04 0.09 0.03 0.02 0.07 0.00 0.02 -0.03 -0.01 0.03 0.01 0.01 -0.02 -0.10 -0.00 -0.06 0.04 -0.20 -0.19 0.05 -0.10 -0.10 0.10 0.11 0.06 0.20 0.06 0.03 -0.11 -0.05 0.02 -0.11 -0.04 0.05 0.03 -0.06 -0.08 -0.14 -0.03 0.05 -0.06 -0.01 0.05 -0.16 -0.08 0.00 -0.05 -0.04 0.02 0.05 0.06 0.08 0.02 0.07 0.07 -0.11 -0.10 -0.05 0.15 0.13 0.09 0.11 0.14 0.08 0.07 -0.07 -0.08 0.11 0.13 0.07 0.08 0.09 0.04 -0.09 -0.05 0.05 -0.09 -0.03 0.07 0.12 -0.01 -0.08 0.08 -0.02 -0.07 -0.13 -0.01 0.05 -0.13 -0.03 0.03 -0.19 -0.09 0.00 -0.20 -0.09 -0.00 0.05 0.06 0.08 -0.02 0.07 0.07 -0.09 -0.08 -0.04 -0.13 -0.12 -0.09 -0.08 -0.09 -0.05 0.21 0.15 0.09 0.12 0.16 0.08 0.08 -0.10 -0.12 0.10 0.20 0.14 0.08 -0.05 -0.06 -0.06 0.13 -0.13 -0.17 0.04 -0.06 0.09 -0.01 0.04 0.04 0.19 0.12 -0.01 -0.03 0.01 0.02 -0.00 0.07 -0.07 0.17 -0.17 -0.03 0.07 0.04 0.01 -0.05 0.09 -0.04 0.02 0.01 -0.02 -0.05 0.00 -0.01 -0.10 0.06 -0.00 -0.06 0.08 0.05 -0.02 -0.03 -0.02 -0.12 0.03 -0.02 -0.07 0.05 0.09 0.10 -0.09 -0.00 -0.10 0.03 -0.07 -0.05 0.05 0.06 -0.06 0.05 0.05 0.01 0.14 -0.10 0.14 -0.41 -0.11 0.38 -0.09 -0.04 0.14 0.07 -0.05 0.07 -0.04 -0.05 0.02 0.02 -0.08 0.00 0.00 0.01 -0.12 0.07 0.00 -0.05 0.09 0.10 0.01 0.00 0.03 -0.06 -0.10 0.10 -0.03 -0.05 -0.03 -0.14 0.02 -0.02 -0.04 0.04 0.20 0.16 -0.14 -0.13 -0.14 0.14 -0.01 -0.05 0.10 -0.04 -0.01 0.01 -0.05 -0.01 0.01 -0.05 -0.01 0.02 0.11 -0.01 -0.04 -0.03 -0.01 -0.01 0.04 -0.00 0.17 -0.03 -0.03 -0.01 -0.06 0.11 0.18 -0.00 -0.00 -0.13 -0.08 0.04 0.11 -0.07 0.01 0.00 0.02 0.01 -0.13 0.03 -0.00 -0.12 0.14 0.00 -0.09 0.03 0.04 -0.11 0.06 0.00 -0.10 -0.05 -0.01 0.01 0.05 0.01 -0.09 -0.05 -0.01 0.02 0.17 -0.09 0.12 0.10 0.01 0.32 -0.04 -0.03 0.01 -0.02 -0.05 -0.01 -0.06 0.18 0.21 -0.09 0.09 0.09 -0.16 0.00 0.10 -0.15 0.00 0.08 0.02 0.01 -0.13 0.03 -0.01 -0.13 0.23 0.04 0.01 0.03 -0.07 -0.33 0.37 0.01 -0.13 0.03 0.05 -0.10 0.08 0.00 -0.10 -0.05 -0.01 0.01 -0.05 -0.00 0.02 0.02 -0.05 -0.04 -0.02 -0.04 0.02 -0.01 -0.02 0.01 -0.05 0.00 0.01 -0.06 0.05 -0.02 -0.01 0.00 -0.05 -0.05 0.18 -0.08 -0.02 -0.05 -0.00 0.01 0.03 0.08 -0.04 -0.04 0.01 -0.01 0.05 0.05 0.03 0.01 -0.06 0.00 -0.02 0.02 -0.00 -0.04 0.02 0.09 0.03 -0.03 0.07 0.01 0.04 0.04 -0.01 0.04 -0.05 -0.03 0.02 0.07 -0.00 0.04 -0.03 0.01 0.01 -0.13 0.40 0.02 -0.03 0.21 -0.33 -0.01 -0.04 0.04 -0.03 -0.10 -0.02 0.04 -0.16 0.01 0.05 0.03 0.27 -0.04 0.04 0.05 -0.03 0.03 0.02 -0.02 -0.03 0.01 -0.01 -0.06 0.01 0.30 0.15 -0.31 0.19 -0.29 0.06 -0.12 0.20 0.07 0.08 0.04 0.05 0.05 -0.00 0.04 -0.07 -0.04 0.02 -0.02 0.03 -0.00 -0.00 0.00 -0.03 -0.02 -0.04 -0.01 -0.01 -0.02 -0.00 -0.03 0.01 0.01 -0.02 0.02 -0.01 -0.00 -0.00 -0.02 0.00 0.04 -0.03 -0.01 -0.03 -0.01 0.01 0.04 -0.02 -0.02 -0.01 0.01 0.07 -0.04 0.05 0.01 0.00 -0.03 -0.01 -0.00 0.02 -0.01 -0.01 0.02 0.04 0.04 -0.01 0.01 0.01 0.03 0.01 -0.00 0.03 -0.03 -0.02 0.00 0.01 0.01 0.03 -0.02 0.01 0.01 -0.01 0.06 -0.02 0.01 0.04 -0.05 -0.00 -0.02 0.00 -0.02 -0.04 -0.01 -0.07 0.08 0.01 0.05 0.06 -0.10 0.12 -0.12 0.02 0.08 -0.04 0.16 -0.02 -0.00 0.01 -0.01 -0.02 0.01 -0.23 -0.13 0.39 -0.18 0.45 -0.31 0.51 -0.13 -0.16 0.01 0.02 0.04 0.01 -0.00 0.03 -0.04 -0.04 0.00 -0.01 0.03 0.01 -0.04 0.06 -0.00 -0.07 -0.15 -0.10 -0.09 -0.09 -0.05 -0.06 0.04 0.06 0.04 0.00 0.02 -0.00 -0.04 0.01 0.10 -0.10 0.05 -0.04 -0.05 -0.04 0.15 -0.00 -0.06 0.00 -0.01 0.01 0.17 0.13 -0.05 -0.03 -0.04 0.01 -0.01 0.01 0.02 -0.01 0.02 0.01 0.15 0.10 0.06 -0.03 0.01 0.02 -0.02 0.02 0.01 -0.08 -0.08 -0.05 -0.04 0.03 0.01 -0.07 0.03 0.05 0.14 -0.24 -0.01 0.07 -0.13 0.20 -0.01 -0.03 -0.06 -0.03 -0.01 -0.02 0.20 0.05 -0.05 0.09 -0.03 -0.07 0.17 0.21 -0.02 0.21 0.16 -0.12 -0.01 0.02 0.02 -0.02 0.03 0.02 0.28 0.18 -0.14 0.27 -0.09 0.25 -0.12 0.17 0.13 -0.02 -0.00 0.01 -0.01 0.01 0.02 -0.08 -0.12 -0.07 -0.06 0.12 0.12 0.00 -0.06 0.11 -0.04 -0.02 -0.10 -0.08 -0.02 -0.05 0.03 0.02 0.03 0.00 -0.08 0.10 -0.02 0.02 0.12 -0.10 0.14 -0.05 -0.00 0.04 0.05 0.06 0.02 -0.07 -0.04 -0.01 0.07 0.08 -0.03 -0.05 0.04 -0.01 0.13 0.03 -0.09 -0.00 -0.07 0.06 0.02 -0.03 0.01 0.03 0.10 -0.03 -0.15 -0.01 0.09 -0.14 0.02 -0.00 -0.07 0.08 0.03 -0.17 -0.04 0.00 0.04 -0.28 0.30 0.04 -0.11 0.16 -0.31 -0.00 0.04 0.05 0.10 0.07 0.06 0.07 -0.04 -0.09 0.15 0.06 0.01 0.15 -0.04 -0.07 0.10 -0.02 0.01 0.05 -0.19 0.04 -0.14 0.11 0.06 -0.14 -0.05 0.08 -0.02 0.16 0.08 -0.03 -0.03 0.01 0.17 -0.09 -0.20 -0.07 0.19 -0.20 0.06 -0.00 -0.11 -0.05 0.01 0.10 -0.09 0.02 -0.01 0.02 0.18 0.06 0.00 0.12 0.04 0.06 -0.06 -0.04 0.02 -0.00 0.03 -0.02 -0.09 -0.02 0.03 -0.06 0.03 0.03 -0.07 -0.01 0.06 -0.02 -0.04 -0.20 -0.17 -0.06 0.08 0.03 -0.03 -0.04 -0.07 0.01 -0.19 -0.14 -0.04 -0.18 -0.12 -0.06 0.04 0.04 0.02 0.10 0.07 0.05 0.09 0.07 0.02 0.08 0.11 0.02 0.21 0.18 0.07 0.01 -0.05 -0.02 0.03 -0.13 0.00 0.01 -0.08 0.10 -0.11 -0.14 0.07 0.09 -0.14 -0.04 0.08 0.02 -0.03 0.04 -0.03 -0.07 0.10 0.05 -0.03 0.11 0.04 -0.04 -0.33 -0.21 -0.08 -0.29 -0.18 -0.08 0.03 0.03 0.01 0.07 0.05 0.07 -0.00 0.03 0.03 0.15 0.09 0.05 0.12 0.07 0.04 0.13 0.17 0.02 -0.01 -0.16 -0.05 -0.12 0.17 0.06 0.02 0.02 0.06 0.04 0.01 0.03 -0.02 -0.01 -0.02 -0.05 0.05 0.13 0.11 -0.18 -0.05 0.04 -0.01 -0.12 -0.01 -0.05 -0.10 -0.10 0.00 0.03 0.10 -0.10 0.08 -0.08 0.02 0.10 0.18 -0.28 -0.09 0.09 -0.07 0.09 0.04 0.03 0.02 0.06 0.01 -0.03 0.03 -0.06 -0.04 -0.02 0.03 -0.12 -0.01 0.01 0.04 -0.08 0.05 -0.11 0.02 -0.00 -0.02 -0.04 0.12 -0.06 0.15 0.06 -0.28 -0.06 -0.08 -0.32 -0.16 0.10 -0.05 -0.17 -0.05 0.02 -0.15 -0.03 0.02 -0.08 -0.01 0.08 -0.11 0.00 0.11 0.12 -0.05 0.10 -0.01 0.13 0.09 0.15 0.05 -0.02 -0.00 -0.10 -0.18 0.18 0.05 -0.04 0.12 -0.16 -0.13 -0.02 0.04 -0.12 -0.04 0.01 0.07 0.03 -0.01 -0.06 -0.02 0.05 -0.02 -0.05 0.07 -0.10 -0.13 0.03 -0.06 0.06 -0.02 0.03 -0.03 -0.05 0.03 0.05 -0.02 0.01 0.00 0.00 -0.04 0.04 -0.15 0.11 -0.04 0.00 0.01 0.06 -0.00 -0.04 -0.03 0.00 0.03 0.09 0.04 0.06 0.02 0.04 -0.02 0.07 -0.01 -0.04 0.01 -0.00 -0.01 -0.02 0.01 0.04 0.00 -0.05 0.02 0.05 0.05 -0.09 -0.05 -0.01 0.04 -0.06 -0.03 0.04 -0.04 0.05 -0.01 0.04 0.03 -0.10 -0.11 -0.23 0.53 0.38 -0.45 -0.01 -0.06 -0.01 0.01 -0.05 -0.01 0.01 -0.03 -0.01 0.03 -0.05 -0.01 0.04 0.01 0.09 -0.04 0.11 -0.01 -0.04 0.04 0.01 -0.01 -0.01 -0.04 -0.06 0.05 0.01 -0.01 -0.03 0.04 0.06 0.02 -0.10 0.04 0.15 0.08 -0.16 -0.10 -0.10 0.12 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.17 -0.11 -0.05 0.18 0.12 0.05 0.00 0.00 0.00 0.16 0.11 0.05 -0.17 -0.12 -0.05 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.01 0.02 -0.03 -0.02 0.02 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.38 -0.24 -0.11 0.38 0.25 0.10 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.34 0.24 0.10 -0.36 -0.26 -0.10 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.03 0.04 -0.03 -0.00 -0.04 0.00 -0.00 -0.03 0.00 -0.04 0.01 0.01 0.02 -0.07 0.16 0.05 -0.04 0.07 -0.01 0.11 0.03 -0.01 0.09 -0.03 0.04 0.06 0.02 0.05 -0.02 -0.14 0.01 -0.04 -0.06 0.04 -0.07 0.14 -0.03 0.04 -0.11 0.05 -0.09 -0.15 -0.07 -0.04 0.00 -0.04 0.04 0.05 0.06 -0.08 0.02 -0.04 -0.03 0.00 0.02 0.02 0.09 -0.01 0.02 0.00 -0.13 0.24 0.10 0.06 0.16 -0.16 0.03 0.11 -0.37 -0.15 0.37 0.07 0.08 0.05 0.01 0.11 0.09 0.04 0.02 -0.05 -0.06 -0.01 -0.05 -0.02 -0.11 0.14 -0.18 0.07 -0.17 -0.20 -0.15 -0.08 0.02 -0.04 0.06 0.09 -0.13 -0.07 -0.00 -0.12 0.08 0.09 0.11 -0.21 0.08 -0.06 -0.05 0.01 -0.00 0.05 0.00 -0.03 0.03 0.01 -0.02 -0.03 -0.02 -0.05 -0.03 -0.01 -0.04 0.01 0.02 -0.07 0.05 -0.10 0.11 0.05 -0.05 0.16 0.07 0.12 0.03 -0.01 -0.00 0.08 0.09 0.11 0.03 -0.02 0.06 -0.03 -0.08 -0.09 0.18 0.08 -0.11 -0.03 -0.09 0.04 -0.04 -0.04 0.03 -0.16 -0.10 -0.02 0.03 -0.04 -0.01 -0.01 0.00 -0.02 -0.05 -0.03 -0.02 0.08 0.06 -0.01 -0.05 0.01 0.02 0.34 -0.00 0.06 0.20 0.08 0.28 0.02 -0.01 0.06 0.05 -0.07 -0.02 0.17 0.16 0.12 0.13 0.12 0.07 -0.11 -0.08 -0.08 -0.07 -0.10 -0.10 -0.09 -0.18 0.04 -0.12 -0.05 0.04 -0.28 -0.16 -0.02 -0.10 0.04 0.15 -0.29 -0.15 -0.01 0.02 -0.11 -0.05 -0.08 -0.01 -0.05 -0.05 -0.05 -0.03 -0.04 0.03 0.04 -0.00 -0.02 -0.00 -0.00 -0.05 -0.03 -0.01 -0.04 -0.03 -0.01 0.02 0.01 -0.06 -0.06 0.01 0.07 0.06 0.04 0.03 -0.13 -0.12 -0.01 0.13 0.05 -0.10 -0.09 -0.03 0.04 0.05 0.01 -0.08 0.04 0.11 0.22 0.16 0.07 -0.09 -0.04 -0.03 -0.08 -0.04 -0.02 0.07 0.03 -0.01 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.04 -0.03 0.13 0.09 0.04 -0.00 0.02 0.01 0.06 -0.20 -0.15 -0.02 -0.17 0.00 0.05 0.17 -0.16 -0.08 0.31 0.11 -0.20 -0.12 -0.03 -0.22 -0.16 -0.05 -0.08 0.04 0.11 -0.07 0.05 0.08 -0.21 -0.12 -0.06 -0.19 -0.12 -0.05 0.21 0.10 -0.03 0.01 -0.14 -0.19 0.20 0.09 -0.02 -0.11 -0.05 -0.02 -0.11 -0.06 -0.03 -0.02 -0.06 -0.04 0.00 0.06 0.03 -0.13 0.18 0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.01 -0.00 0.04 -0.01 -0.17 -0.06 0.06 0.03 -0.09 0.02 -0.02 -0.03 0.08 0.03 -0.02 -0.02 -0.04 0.09 -0.11 0.02 0.01 0.01 0.01 -0.28 0.35 0.09 0.14 -0.22 0.03 0.11 -0.17 0.01 0.03 0.02 0.01 0.14 -0.22 0.02 0.11 -0.16 -0.02 0.01 -0.01 -0.00 0.07 -0.08 -0.01 0.01 0.01 -0.01 -0.16 0.05 0.01 -0.14 0.00 -0.08 0.04 0.12 -0.04 -0.05 0.16 0.06 -0.03 -0.07 -0.05 0.00 -0.01 0.02 0.04 0.01 0.01 0.02 0.02 0.02 0.13 -0.26 0.04 0.09 -0.18 0.01 0.05 0.03 0.01 0.02 0.00 -0.02 0.06 0.03 0.01 0.17 -0.30 -0.04 0.11 -0.22 -0.00 0.01 -0.01 -0.00 0.02 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 0.01 0.04 0.03 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.20 0.14 0.06 -0.00 0.00 -0.00 -0.16 -0.13 -0.04 0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.07 -0.04 -0.02 -0.07 -0.04 -0.02 0.00 -0.00 -0.00 0.18 0.13 0.05 0.00 -0.01 -0.00 -0.09 0.09 0.03 0.01 0.04 -0.12 -0.00 -0.03 0.20 0.08 -0.19 -0.04 -0.02 0.01 -0.00 0.00 0.02 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.28 -0.18 -0.07 -0.26 -0.17 -0.08 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.41 -0.27 -0.11 -0.38 -0.25 -0.11 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.02 -0.03 0.00 -0.01 -0.14 -0.11 0.00 0.13 0.11 -0.03 -0.09 -0.06 0.01 -0.07 0.01 0.03 -0.11 -0.05 0.06 0.01 -0.03 -0.00 -0.17 -0.21 0.01 0.02 0.02 0.04 -0.02 0.00 -0.00 -0.00 -0.00 -0.02 0.22 0.16 0.03 0.01 0.05 -0.01 0.10 -0.02 -0.01 -0.01 -0.01 -0.03 -0.04 0.05 -0.09 0.06 0.00 0.00 0.14 0.11 0.01 0.08 0.02 -0.02 -0.03 -0.02 0.03 0.10 0.01 0.13 0.06 -0.12 -0.00 -0.17 -0.41 -0.10 0.02 -0.14 0.01 0.02 0.02 0.00 0.02 0.01 -0.01 -0.02 -0.01 -0.02 -0.01 0.01 -0.04 0.01 0.01 -0.10 0.11 0.00 -0.02 -0.02 -0.00 -0.01 0.00 0.01 -0.03 -0.02 -0.01 -0.13 -0.13 -0.00 -0.19 -0.03 -0.03 0.02 0.43 0.34 -0.02 -0.02 -0.03 0.01 0.00 -0.03 -0.00 -0.03 -0.02 -0.00 0.02 0.02 -0.01 -0.02 -0.01 0.01 -0.03 0.02 0.01 -0.01 -0.02 0.01 -0.01 0.00 0.01 -0.03 -0.03 0.00 0.00 0.00 -0.01 -0.02 0.12 -0.00 -0.00 -0.00 -0.03 0.06 0.06 -0.20 0.20 0.24 0.13 -0.26 0.20 -0.00 -0.00 -0.00 -0.13 0.27 -0.18 0.19 -0.20 -0.22 -0.00 0.03 0.02 0.03 0.03 -0.12 -0.01 -0.01 -0.00 0.00 0.01 0.01 0.02 -0.00 -0.01 0.01 -0.03 -0.05 -0.00 -0.00 -0.02 0.00 0.02 0.01 -0.00 -0.00 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.15 0.09 0.29 0.03 -0.18 0.27 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.08 0.17 -0.26 0.13 -0.11 -0.28 0.00 0.08 0.06 -0.01 -0.01 -0.01 -0.02 0.03 -0.00 -0.03 -0.14 -0.10 0.03 0.10 0.06 0.02 -0.06 -0.06 -0.07 0.04 -0.02 -0.18 0.03 0.05 -0.25 -0.01 0.16 -0.08 -0.00 0.03 -0.00 -0.01 0.00 -0.02 0.05 -0.01 0.06 -0.00 -0.04 0.27 -0.07 -0.12 0.06 0.02 -0.07 0.07 -0.03 0.02 0.05 0.04 0.03 -0.01 -0.03 -0.05 0.01 -0.08 0.01 0.04 0.10 0.08 0.08 -0.02 0.02 0.03 -0.01 -0.02 -0.13 -0.20 0.08 -0.33 -0.08 0.34 0.01 0.05 0.07 -0.03 -0.01 0.03 0.08 0.01 0.00 0.09 0.04 0.05 0.07 0.03 -0.03 0.09 0.02 -0.05 0.02 -0.05 -0.07 0.08 -0.12 -0.05 0.01 0.03 0.02 0.06 0.08 0.06 0.02 0.04 0.03 -0.16 -0.07 -0.05 -0.11 -0.16 -0.02 0.09 0.35 0.25 0.02 -0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.17 0.15 0.04 -0.07 -0.07 0.06 0.10 0.04 -0.03 -0.03 -0.01 -0.08 -0.12 -0.04 -0.11 -0.00 0.08 -0.15 -0.13 -0.10 0.01 0.02 0.03 -0.01 -0.04 -0.01 0.04 -0.00 -0.03 0.12 0.14 0.05 0.05 0.05 0.05 0.06 0.06 0.00 0.02 0.02 0.01 -0.06 -0.02 0.00 -0.05 -0.02 -0.03 0.03 -0.12 -0.08 0.05 0.07 0.02 0.05 -0.00 -0.03 -0.08 -0.02 0.07 -0.08 0.01 0.08 -0.25 -0.20 -0.26 -0.28 -0.00 -0.05 0.07 0.05 0.03 0.06 0.05 0.04 0.04 -0.00 -0.03 0.04 -0.00 -0.02 -0.00 0.04 0.02 -0.01 0.04 0.01 -0.02 -0.00 0.01 0.04 0.07 0.06 -0.02 0.00 0.01 -0.19 -0.14 -0.05 -0.21 -0.13 -0.07 0.04 -0.40 -0.33 0.04 -0.08 -0.08 -0.00 0.00 0.00 0.00 -0.07 -0.06 0.02 0.18 0.15 0.01 0.20 0.16 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 -0.01 0.02 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.01 -0.02 -0.09 -0.06 -0.01 -0.01 -0.00 -0.03 -0.21 -0.16 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.04 0.03 0.01 0.06 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.02 0.02 0.00 0.02 0.01 0.01 -0.05 -0.25 -0.17 -0.09 -0.66 -0.50 0.02 -0.01 0.00 -0.03 -0.02 -0.00 0.03 0.01 -0.01 0.04 0.00 -0.02 -0.01 0.01 -0.03 -0.02 -0.04 0.01 -0.05 -0.03 0.05 -0.12 -0.03 0.01 0.01 -0.00 0.03 0.23 0.09 0.05 0.02 -0.01 -0.01 0.02 0.03 -0.02 -0.10 -0.06 0.03 -0.08 -0.04 -0.08 0.01 0.01 0.01 0.09 0.07 0.08 0.11 0.08 -0.02 0.03 -0.00 0.01 -0.19 -0.06 -0.05 0.03 0.01 -0.02 -0.14 0.17 0.14 -0.05 -0.01 -0.17 -0.12 -0.04 -0.01 -0.12 -0.02 0.02 -0.06 0.22 0.12 0.03 0.03 -0.20 -0.07 0.10 0.04 0.04 0.01 -0.15 -0.42 -0.21 -0.08 -0.37 -0.18 -0.13 -0.03 -0.01 -0.03 0.02 0.04 0.03 -0.01 0.04 0.02 0.16 0.06 0.06 0.19 0.08 0.02 0.07 0.03 0.01 0.03 -0.00 -0.01 -0.01 0.02 0.00 -0.01 0.01 0.02 0.01 -0.01 -0.00 0.01 0.00 -0.01 0.01 -0.03 0.05 -0.02 0.02 -0.04 0.02 0.03 -0.04 -0.05 -0.05 -0.07 -0.01 0.04 -0.02 0.03 0.10 0.02 -0.02 0.03 -0.02 0.00 -0.00 0.05 -0.01 -0.01 -0.08 -0.03 -0.03 0.07 -0.01 -0.00 -0.01 0.05 0.03 -0.07 0.02 0.01 0.09 0.01 -0.01 0.01 -0.00 -0.10 -0.02 0.01 0.00 -0.00 0.13 -0.21 -0.14 0.08 0.03 0.25 -0.05 -0.05 -0.00 -0.07 -0.13 -0.10 0.20 -0.31 -0.17 -0.03 -0.01 0.41 0.18 -0.26 -0.15 -0.06 -0.03 0.36 -0.08 -0.16 -0.07 -0.10 -0.16 0.00 0.07 0.03 0.12 0.01 -0.04 0.02 -0.03 -0.15 -0.05 -0.00 0.08 -0.02 -0.03 0.08 0.05 0.01 -0.02 -0.01 0.01 0.01 -0.01 0.02 -0.03 -0.00 -0.00 -0.02 -0.01 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.02 -0.04 0.01 -0.02 0.03 -0.03 0.01 0.01 0.00 0.03 0.06 -0.02 0.03 -0.02 0.04 -0.07 -0.01 -0.02 0.04 -0.03 -0.01 -0.00 -0.04 -0.02 -0.01 0.09 0.02 0.02 -0.10 0.00 0.01 -0.00 -0.02 -0.02 0.09 0.02 0.01 -0.10 0.00 0.00 -0.00 -0.05 0.09 0.01 0.00 -0.00 -0.00 -0.04 -0.17 -0.05 0.03 0.02 0.18 0.01 0.04 0.02 0.02 0.08 0.08 0.23 -0.29 -0.17 -0.06 -0.03 0.40 0.23 -0.32 -0.19 -0.04 -0.02 0.42 -0.04 0.10 0.06 -0.02 0.10 -0.04 0.11 0.05 0.16 0.03 -0.04 0.04 -0.04 -0.18 -0.06 0.05 -0.07 0.04 0.07 -0.08 -0.05 0.01 0.03 0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.12 0.10 0.03 -0.07 -0.06 0.04 -0.13 -0.01 0.05 -0.01 0.00 -0.02 0.01 0.01 0.02 -0.17 -0.01 0.12 0.35 -0.03 -0.21 -0.05 -0.06 -0.05 0.05 0.03 0.01 0.00 -0.00 -0.02 0.05 0.03 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.03 0.03 0.02 0.04 0.02 0.02 0.04 0.02 0.00 -0.09 0.01 -0.02 -0.06 -0.03 -0.02 -0.10 -0.02 0.05 -0.23 -0.06 0.11 -0.23 -0.04 0.10 0.35 -0.03 -0.14 0.36 -0.03 -0.21 0.00 -0.04 -0.05 -0.02 -0.05 -0.01 0.07 -0.02 -0.04 0.05 0.02 0.03 -0.20 -0.12 -0.05 -0.19 -0.12 -0.06 0.08 0.06 0.04 0.02 -0.01 -0.00 0.05 0.02 0.01 -0.06 -0.06 -0.01 -0.06 -0.05 -0.02 -0.22 -0.15 -0.04 -0.07 0.04 0.02 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.04 -0.02 0.05 -0.03 -0.03 0.07 -0.05 -0.01 0.01 -0.03 -0.01 0.03 -0.02 0.02 -0.01 0.00 0.02 -0.05 0.04 -0.00 -0.02 0.03 -0.01 -0.01 0.04 0.01 0.00 -0.04 0.01 -0.02 0.01 0.01 -0.02 0.04 0.02 0.00 -0.04 -0.00 -0.00 0.00 -0.03 0.02 -0.00 0.00 0.00 -0.00 0.16 -0.32 -0.22 0.01 0.04 0.41 0.01 0.02 0.08 -0.00 -0.10 -0.07 -0.08 -0.22 -0.10 0.14 0.09 0.18 -0.07 0.30 0.17 -0.06 -0.06 -0.34 -0.03 -0.01 0.03 -0.05 -0.00 -0.04 -0.19 -0.10 -0.23 -0.06 0.10 -0.08 0.10 0.28 0.10 0.03 -0.05 0.02 0.01 -0.06 -0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 -0.02 -0.00 0.01 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 0.05 0.03 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 -0.06 -0.02 0.02 0.01 0.01 0.00 0.00 0.00 -0.08 -0.06 -0.02 0.03 0.02 0.01 -0.00 0.00 0.00 0.03 0.02 0.01 0.00 0.00 -0.00 -0.03 0.01 0.02 -0.02 0.00 -0.02 -0.01 -0.02 0.01 0.00 -0.03 -0.03 -0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.50 0.33 0.14 -0.18 -0.12 -0.05 0.00 0.00 0.01 0.01 0.00 0.01 0.00 -0.00 0.00 0.56 0.38 0.16 -0.18 -0.12 -0.05 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 0.04 -0.01 -0.03 0.00 0.02 -0.02 -0.02 -0.06 -0.01 -0.01 -0.00 0.08 0.05 0.02 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.02 -0.02 0.00 -0.08 -0.05 -0.03 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.08 -0.06 -0.03 -0.00 -0.00 0.01 0.05 0.04 0.02 0.00 -0.00 -0.00 -0.03 0.00 0.02 -0.06 -0.01 0.01 -0.02 -0.01 0.06 0.00 -0.11 -0.10 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 0.07 0.05 0.03 0.48 0.33 0.14 0.02 0.01 0.01 0.01 -0.00 0.01 0.00 -0.01 -0.00 0.12 0.06 0.03 0.59 0.39 0.17 -0.01 -0.03 -0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.03 0.03 -0.00 0.01 0.00 0.00 0.04 0.03 0.00 0.01 -0.01 0.02 -0.03 0.01 -0.01 -0.00 0.01 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.14 -0.11 0.01 -0.00 0.00 -0.01 -0.02 -0.01 -0.05 -0.03 0.00 0.03 0.02 0.01 -0.01 -0.03 -0.07 -0.00 0.06 0.04 0.02 -0.05 -0.03 0.00 0.01 0.06 0.02 0.04 0.01 -0.03 -0.02 -0.03 0.01 0.01 -0.01 0.02 0.01 0.01 -0.04 -0.02 -0.04 -0.01 0.03 -0.01 0.02 0.06 0.02 0.00 0.03 -0.00 0.02 0.04 0.02 0.10 0.76 0.55 0.01 0.12 0.09 0.00 -0.00 0.00 -0.01 0.02 0.00 0.03 -0.02 0.03 -0.01 0.01 0.00 0.01 -0.04 0.07 -0.06 0.12 -0.08 0.02 0.01 -0.02 -0.05 0.07 -0.10 0.04 -0.05 0.03 -0.04 -0.01 -0.01 -0.02 0.03 -0.01 0.03 -0.02 0.05 0.01 -0.01 0.05 0.03 0.01 -0.03 -0.02 0.02 -0.02 0.02 -0.04 0.06 0.04 -0.00 -0.05 -0.01 -0.06 -0.01 -0.02 0.02 -0.00 0.01 0.00 -0.01 0.19 0.11 -0.01 -0.16 -0.09 -0.03 -0.02 0.10 0.36 0.06 -0.34 -0.25 -0.08 0.20 0.13 -0.00 -0.04 -0.26 -0.09 -0.16 -0.06 0.13 0.10 0.14 -0.02 -0.03 0.04 -0.06 -0.04 -0.06 0.17 0.10 0.18 0.03 -0.12 0.04 -0.08 -0.23 -0.09 0.01 -0.12 0.01 -0.07 -0.14 -0.06 0.01 0.20 0.19 0.03 0.05 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.02 0.01 0.03 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.00 0.00 0.00 -0.02 -0.14 -0.11 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.13 -0.10 0.10 0.77 0.58 -0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.00 0.01 0.00 -0.01 0.01 -0.01 -0.03 -0.05 -0.01 -0.04 -0.06 0.02 0.05 0.02 -0.13 0.02 0.13 0.01 -0.00 -0.00 0.05 -0.05 -0.11 -0.00 0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.13 0.06 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.08 0.00 -0.06 0.05 -0.01 -0.03 0.04 0.06 0.08 0.06 -0.02 -0.01 -0.19 -0.02 0.12 -0.18 -0.01 0.09 -0.13 -0.14 -0.11 -0.11 -0.14 -0.11 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.22 -0.12 0.07 0.31 0.48 0.47 -0.27 -0.08 0.02 0.01 0.01 -0.00 0.01 0.03 0.01 -0.01 -0.00 -0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 0.04 -0.03 0.03 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.07 0.05 -0.04 0.07 -0.05 -0.02 0.05 -0.03 -0.02 -0.01 -0.01 -0.01 0.01 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.04 0.03 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.13 0.20 0.17 0.04 -0.04 -0.28 -0.08 0.06 0.27 0.12 -0.19 -0.15 0.29 -0.01 -0.10 -0.23 -0.09 0.17 0.29 0.11 -0.02 -0.27 -0.13 0.04 0.03 0.02 0.01 0.04 0.03 0.01 -0.19 -0.13 -0.23 -0.07 0.12 -0.10 0.13 0.28 0.12 -0.04 -0.03 -0.01 -0.08 -0.05 -0.02 0.00 -0.01 -0.01 0.05 0.05 -0.05 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 0.06 0.04 0.02 -0.02 0.01 0.02 -0.02 -0.03 -0.02 -0.02 -0.02 -0.01 0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.08 -0.05 -0.02 -0.06 -0.04 -0.02 0.01 0.02 0.00 0.08 0.05 0.02 0.05 0.04 0.02 0.01 -0.01 0.01 -0.02 -0.02 -0.01 -0.01 0.00 -0.01 -0.02 -0.02 0.01 -0.03 0.01 0.02 -0.02 -0.04 -0.03 -0.05 -0.01 -0.01 -0.05 -0.02 -0.00 -0.01 -0.01 -0.02 -0.04 -0.02 -0.01 0.00 -0.01 -0.02 0.44 0.29 0.12 0.34 0.23 0.10 0.01 0.01 0.03 0.03 0.03 0.04 -0.01 -0.01 0.00 -0.44 -0.30 -0.13 -0.33 -0.22 -0.09 -0.01 -0.01 0.02 -0.02 -0.01 0.02 0.00 0.00 0.00 -0.04 0.09 -0.11 0.17 0.06 -0.11 -0.23 -0.20 0.30 -0.00 0.00 -0.01 -0.03 -0.05 0.00 -0.02 0.01 -0.03 -0.02 0.02 0.02 0.03 0.01 0.02 0.02 0.00 0.01 0.01 0.00 0.02 -0.00 0.01 -0.00 -0.03 -0.02 -0.01 -0.01 -0.00 -0.00 -0.02 0.00 -0.02 0.02 0.03 -0.00 -0.00 0.00 0.01 -0.15 0.09 -0.09 -0.00 -0.00 -0.00 0.25 -0.07 0.05 0.02 -0.09 -0.07 0.03 0.02 0.08 -0.10 -0.03 -0.04 0.07 0.10 0.04 -0.08 0.00 0.03 0.13 0.07 -0.03 -0.09 -0.01 0.03 0.12 0.06 -0.01 0.16 0.11 0.03 0.03 0.03 0.02 0.07 0.04 0.06 -0.00 -0.08 -0.00 -0.04 -0.10 -0.05 -0.15 -0.08 -0.05 -0.01 0.00 0.01 0.26 0.24 -0.35 0.38 0.11 -0.17 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.03 0.02 0.01 -0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.07 0.05 0.02 -0.08 -0.05 -0.02 0.01 0.01 0.00 -0.06 -0.04 -0.02 0.07 0.05 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.04 -0.01 -0.02 -0.03 -0.03 -0.00 -0.00 -0.03 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.01 -0.38 -0.25 -0.10 0.45 0.30 0.14 0.01 0.01 0.02 0.01 0.01 0.02 -0.00 -0.00 0.00 0.34 0.24 0.10 -0.40 -0.27 -0.12 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.02 0.01 -0.02 0.09 -0.11 0.00 -0.04 0.05 0.01 0.01 0.00 0.22 0.21 0.08 0.05 0.09 0.12 -0.07 -0.11 -0.05 -0.09 -0.11 -0.10 -0.09 -0.02 -0.02 -0.09 -0.08 -0.07 -0.03 -0.04 -0.02 0.03 0.02 -0.00 0.07 0.04 0.02 0.09 0.08 0.07 -0.00 -0.02 0.03 -0.02 -0.03 -0.04 -0.02 -0.04 0.05 -0.00 0.01 0.00 0.07 0.00 -0.02 0.01 0.13 0.14 -0.07 0.03 0.06 -0.09 -0.13 -0.17 -0.23 -0.04 -0.02 -0.05 -0.10 -0.10 -0.20 -0.17 -0.09 -0.03 -0.10 -0.09 -0.18 -0.14 -0.05 -0.13 -0.10 -0.04 -0.36 -0.25 -0.11 0.02 0.05 0.03 0.09 0.16 0.09 0.09 0.16 0.10 0.05 0.01 0.04 0.21 0.11 0.03 0.05 -0.01 0.02 0.03 -0.06 0.07 -0.00 0.00 -0.00 -0.03 0.01 -0.07 0.08 -0.13 0.16 -0.00 0.03 -0.04 -0.00 0.01 -0.03 0.15 -0.09 0.02 -0.02 0.07 0.07 -0.08 0.10 -0.02 -0.03 -0.05 -0.05 0.03 -0.11 -0.01 -0.04 -0.09 -0.03 -0.02 0.03 -0.00 -0.00 0.01 0.03 0.02 0.03 -0.03 0.01 0.08 0.04 -0.02 0.06 -0.10 -0.05 0.02 0.09 0.01 0.04 -0.04 0.02 -0.03 0.00 -0.04 0.00 0.01 -0.13 -0.12 0.02 0.18 0.17 0.18 -0.30 -0.02 0.29 0.18 -0.14 -0.11 -0.16 -0.13 -0.06 0.22 0.08 -0.03 -0.20 -0.06 0.00 0.17 0.04 -0.13 -0.06 -0.03 0.02 -0.08 -0.04 -0.05 0.23 0.18 0.16 0.02 -0.11 -0.00 0.07 -0.06 -0.02 -0.00 0.07 -0.09 -0.02 0.04 0.11 0.06 0.05 -0.08 0.06 0.14 -0.18 0.01 -0.01 -0.00 0.00 0.03 -0.03 0.09 -0.15 0.19 -0.03 0.03 -0.04 -0.00 0.01 -0.01 -0.00 0.08 0.11 0.05 0.00 -0.03 -0.03 -0.10 0.00 0.00 -0.00 -0.00 -0.05 0.07 0.01 -0.01 0.01 0.01 -0.01 -0.02 -0.02 0.06 -0.01 -0.18 0.00 -0.07 0.16 0.02 -0.00 -0.02 -0.00 -0.06 0.17 0.06 -0.02 -0.18 0.02 0.12 -0.16 -0.07 0.09 0.01 -0.07 -0.02 0.04 -0.01 -0.01 -0.02 -0.01 -0.03 -0.02 -0.13 -0.16 -0.20 -0.11 0.13 0.09 -0.05 -0.03 -0.00 -0.06 -0.04 -0.01 -0.06 -0.03 0.01 -0.07 -0.03 0.01 -0.02 0.14 -0.27 -0.11 0.02 0.24 -0.07 -0.05 0.00 0.05 0.09 0.08 -0.07 -0.02 -0.01 -0.11 0.05 0.26 0.01 0.10 -0.24 0.17 0.18 -0.27 0.06 0.15 -0.23 0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.04 0.07 -0.09 0.03 -0.01 0.01 0.00 -0.01 -0.00 0.01 -0.13 -0.08 -0.02 0.02 0.04 0.01 0.12 -0.01 -0.01 -0.01 -0.02 0.03 -0.03 -0.00 -0.02 -0.06 -0.03 0.00 0.03 0.02 0.05 -0.01 -0.18 -0.01 -0.08 0.18 -0.01 0.05 0.04 -0.02 -0.01 0.09 0.00 0.03 -0.08 -0.01 -0.08 0.11 -0.06 0.08 0.00 0.03 0.01 -0.02 -0.04 -0.03 0.02 0.19 0.13 0.06 -0.01 0.11 0.24 0.19 -0.12 -0.10 -0.01 -0.04 -0.03 0.17 0.08 0.01 -0.06 -0.01 -0.01 0.12 0.02 -0.09 -0.00 0.20 -0.27 -0.10 0.07 0.30 0.18 0.14 0.08 -0.04 -0.13 -0.07 0.11 0.01 0.00 -0.15 0.10 0.18 -0.11 0.22 -0.19 -0.12 -0.13 0.18 -0.03 -0.07 0.12 0.00 -0.00 -0.00 -0.02 0.00 -0.02 -0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 0.01 -0.02 0.19 0.06 0.08 -0.09 -0.05 -0.01 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.06 -0.01 0.16 0.13 0.11 -0.02 -0.00 -0.01 0.02 0.01 -0.03 0.02 0.00 0.03 -0.05 -0.10 -0.15 -0.01 0.02 -0.01 -0.01 0.01 0.00 -0.00 -0.04 0.06 -0.01 0.01 0.00 0.02 0.01 -0.02 -0.35 -0.21 -0.02 -0.11 -0.07 0.01 -0.16 -0.04 0.12 0.09 -0.13 -0.13 -0.25 -0.10 0.04 -0.07 0.01 0.11 0.04 0.13 0.13 0.21 0.17 0.04 -0.08 0.01 -0.09 -0.13 -0.05 0.03 -0.22 -0.20 -0.04 0.05 0.05 0.12 -0.31 -0.26 -0.15 -0.03 0.06 0.02 -0.01 0.06 -0.01 -0.05 -0.06 0.09 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.04 0.03 0.07 -0.06 -0.11 -0.10 -0.00 -0.00 -0.05 0.20 0.12 0.01 -0.01 -0.02 0.00 -0.15 -0.07 0.04 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 0.05 0.06 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.03 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.30 -0.23 -0.11 -0.17 -0.17 -0.12 -0.04 -0.02 0.04 0.07 -0.03 -0.06 0.23 0.11 0.00 0.30 0.18 0.03 -0.43 -0.18 0.04 -0.35 -0.17 0.01 -0.03 0.01 -0.02 -0.03 -0.01 -0.01 -0.00 0.03 0.10 0.09 0.13 0.14 -0.05 0.02 0.04 -0.01 0.02 0.01 0.01 -0.01 0.00 -0.05 -0.04 0.06 -0.00 -0.01 0.02 -0.00 0.01 -0.00 -0.02 0.04 -0.01 0.00 0.01 -0.02 0.01 -0.00 -0.00 -0.02 0.03 -0.05 -0.19 -0.06 0.25 0.18 0.05 -0.00 -0.00 -0.00 -0.11 -0.03 -0.03 -0.08 -0.02 0.05 0.05 -0.00 -0.02 0.06 0.04 0.02 -0.04 -0.01 -0.00 -0.00 -0.02 0.03 -0.06 0.02 0.02 -0.05 -0.01 0.01 0.00 0.04 -0.04 -0.04 -0.01 -0.06 0.08 0.02 -0.04 0.02 0.02 0.01 -0.01 -0.14 -0.01 0.03 0.41 0.18 -0.03 -0.06 -0.03 0.11 0.32 0.00 -0.11 -0.25 -0.27 -0.13 -0.01 -0.03 0.01 -0.23 -0.03 0.08 0.03 0.01 -0.08 0.06 -0.04 0.05 0.03 0.08 -0.05 -0.03 -0.02 0.10 0.11 0.08 0.15 -0.16 -0.14 -0.06 -0.07 0.07 0.06 0.10 -0.17 0.02 -0.11 -0.10 0.15 -0.00 -0.02 0.03 0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.02 0.03 0.02 0.02 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.01 -0.02 0.01 0.02 0.00 0.00 -0.00 0.06 -0.07 -0.07 0.04 -0.09 0.04 0.01 -0.01 -0.01 0.01 0.05 -0.13 -0.04 0.00 0.12 0.00 -0.00 0.00 -0.20 0.29 0.03 0.00 -0.00 0.00 0.07 0.02 -0.01 -0.05 -0.01 0.01 0.02 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.04 -0.04 -0.04 -0.02 -0.02 0.00 -0.07 -0.02 0.03 0.18 -0.28 0.04 0.18 -0.23 -0.06 -0.05 -0.04 -0.01 0.03 0.06 0.04 -0.04 0.00 0.00 0.25 -0.22 -0.38 0.16 -0.40 0.37 -0.01 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 0.05 0.06 0.00 -0.12 -0.06 -0.00 -0.02 -0.03 -0.09 0.10 0.12 -0.08 0.08 0.00 0.08 -0.09 -0.11 -0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.00 0.02 -0.01 -0.08 0.05 0.07 0.01 -0.02 0.01 0.03 -0.03 -0.02 -0.00 -0.00 0.00 -0.02 0.03 0.00 0.00 -0.00 0.00 -0.20 -0.05 -0.01 0.23 0.02 -0.18 -0.00 -0.02 -0.01 -0.01 -0.02 -0.03 -0.03 -0.04 0.06 0.10 0.19 0.23 0.10 0.08 -0.05 0.30 0.04 -0.20 0.06 -0.16 0.08 0.02 -0.05 -0.07 0.31 0.24 0.05 -0.15 -0.31 -0.22 0.27 0.02 -0.01 0.07 -0.08 -0.04 0.11 -0.19 0.07 -0.03 -0.01 0.02 -0.01 -0.02 0.02 0.00 0.00 -0.00 -0.01 0.02 -0.02 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.05 -0.03 0.04 -0.06 0.00 -0.01 -0.01 0.01 -0.03 0.07 0.03 -0.06 0.05 -0.01 0.03 -0.06 -0.01 0.00 -0.00 0.04 -0.05 -0.04 -0.03 0.05 -0.02 -0.00 -0.02 0.04 -0.04 0.07 -0.03 0.03 -0.03 -0.02 -0.00 -0.02 0.03 0.00 -0.02 0.04 0.00 0.00 -0.01 0.26 -0.00 -0.12 -0.23 -0.09 0.12 -0.09 -0.06 -0.02 0.15 0.07 0.01 0.05 0.17 0.12 -0.09 -0.06 -0.11 0.17 -0.03 -0.10 -0.05 -0.01 0.09 0.13 -0.22 0.04 -0.23 0.28 0.16 -0.01 -0.01 -0.10 -0.07 -0.01 -0.09 0.11 0.13 0.06 -0.29 0.35 0.19 0.15 -0.26 0.10 -0.05 -0.04 0.06 0.01 0.02 -0.02 -0.00 -0.00 0.00 -0.05 0.04 -0.04 0.01 -0.02 0.02 0.02 -0.02 0.02 -0.00 0.01 -0.01 -0.02 0.01 0.08 0.00 0.03 -0.07 0.02 -0.02 -0.02 -0.00 -0.02 0.06 0.02 -0.01 -0.02 0.00 0.02 -0.06 -0.01 -0.01 -0.01 -0.03 0.05 0.01 0.03 -0.05 0.01 -0.01 -0.01 0.04 0.02 -0.04 0.01 -0.03 0.04 0.03 0.01 -0.06 0.08 0.01 0.00 -0.02 -0.01 0.03 -0.04 0.17 -0.02 -0.11 -0.14 -0.07 0.11 -0.18 -0.14 -0.07 0.34 0.20 0.05 0.01 0.12 0.11 -0.07 -0.04 -0.08 0.13 -0.03 -0.09 -0.02 -0.01 0.06 -0.18 0.30 -0.13 0.19 -0.22 -0.12 0.01 0.01 -0.08 -0.06 -0.02 -0.09 0.10 0.10 0.05 0.20 -0.23 -0.15 -0.17 0.30 -0.11 0.02 -0.06 0.08 0.05 0.12 -0.17 -0.00 -0.00 0.00 0.03 0.02 -0.03 0.04 -0.00 -0.01 -0.01 0.07 -0.09 -0.00 0.00 -0.01 -0.00 0.01 0.04 0.01 0.02 -0.02 -0.04 -0.00 -0.00 -0.00 -0.01 0.02 0.02 -0.02 -0.00 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.01 0.02 0.01 -0.08 0.05 -0.06 0.00 -0.00 -0.00 0.11 -0.12 0.14 0.05 -0.00 -0.03 -0.05 -0.02 0.04 -0.11 -0.04 0.02 0.02 0.02 0.00 -0.00 0.03 0.03 -0.03 -0.02 -0.03 0.04 -0.01 -0.03 -0.01 -0.00 0.02 -0.06 0.11 -0.05 0.04 -0.06 -0.03 0.00 -0.00 -0.03 -0.02 -0.00 -0.03 0.03 0.03 0.02 0.04 -0.04 -0.03 -0.06 0.11 -0.04 -0.55 -0.09 0.23 -0.08 -0.40 0.55 -0.00 0.00 -0.00 -0.07 0.05 -0.09 0.03 -0.03 0.03 0.03 0.01 -0.02 0.01 -0.01 0.01 0.08 -0.07 -0.13 -0.06 0.01 0.04 0.03 0.02 0.06 0.02 -0.02 -0.04 -0.11 0.19 -0.02 -0.02 0.02 0.04 -0.01 -0.00 0.01 -0.00 -0.01 0.03 -0.03 0.04 0.01 0.02 -0.01 -0.02 0.01 -0.04 0.04 0.05 -0.06 -0.04 -0.03 -0.05 0.07 -0.01 0.02 -0.01 0.03 -0.01 0.01 0.10 0.02 0.02 0.01 0.04 0.01 -0.40 -0.24 -0.19 0.38 0.24 0.12 0.05 0.02 -0.03 0.07 0.01 -0.03 -0.02 0.01 0.03 -0.04 0.01 0.03 0.13 -0.29 0.18 0.05 -0.03 -0.06 -0.07 -0.05 0.01 0.04 0.06 0.06 -0.08 -0.02 -0.01 0.09 -0.12 -0.02 0.15 -0.25 0.07 -0.21 -0.12 0.18 0.04 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.01 0.02 0.03 0.01 -0.01 -0.03 0.02 -0.02 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 -0.01 0.02 -0.02 0.00 0.00 -0.00 -0.03 0.05 -0.02 -0.04 0.04 0.03 0.01 -0.02 0.01 0.03 -0.03 -0.01 0.02 -0.04 0.01 0.01 -0.01 0.01 0.01 -0.02 -0.00 -0.01 -0.00 0.01 -0.07 -0.06 -0.02 0.06 0.04 0.05 0.03 0.02 0.04 -0.02 -0.03 -0.03 -0.04 0.03 0.04 0.03 -0.00 -0.06 0.00 -0.06 -0.05 0.01 0.03 0.07 -0.20 0.38 -0.20 -0.25 0.28 0.21 -0.03 -0.03 -0.06 -0.02 0.04 -0.02 0.02 0.06 0.04 0.26 -0.29 -0.22 0.19 -0.36 0.19 0.22 0.06 -0.12 -0.08 -0.11 0.16 0.00 -0.00 -0.00 -0.08 -0.02 0.03 0.07 0.01 -0.02 -0.06 0.04 -0.04 -0.00 0.00 -0.01 0.02 -0.03 0.02 -0.01 0.01 -0.01 0.04 0.02 -0.03 0.01 -0.02 0.02 -0.02 0.04 0.00 -0.02 0.03 -0.02 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.02 -0.02 -0.02 0.01 -0.02 0.02 -0.01 0.01 0.02 -0.01 0.01 -0.01 0.02 -0.02 0.03 -0.01 0.01 0.00 -0.02 -0.01 0.01 -0.07 -0.09 -0.04 0.07 0.05 0.03 0.04 0.02 0.03 0.01 -0.05 -0.05 -0.06 0.03 0.05 0.05 0.01 -0.06 -0.00 -0.07 -0.06 0.01 0.04 0.08 0.12 -0.23 0.13 0.18 -0.19 -0.16 -0.04 -0.04 -0.07 -0.02 0.04 -0.03 0.03 0.08 0.05 -0.11 0.12 0.11 -0.09 0.18 -0.11 0.52 0.14 -0.28 -0.20 -0.26 0.37 0.00 -0.00 0.00 0.09 -0.03 0.02 -0.06 0.01 -0.00 0.02 -0.03 0.04 -0.00 0.00 -0.01 0.04 -0.07 0.04 -0.02 0.03 -0.02 -0.05 0.03 -0.01 0.03 -0.07 0.05 -0.05 0.07 0.00 -0.04 0.09 -0.06 -0.00 0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.06 0.04 0.01 -0.02 0.02 0.01 -0.01 -0.02 0.00 0.04 -0.06 -0.00 0.01 0.00 0.01 0.01 -0.01 -0.22 -0.21 -0.07 0.27 0.17 0.09 0.05 0.08 0.11 -0.20 -0.20 -0.08 -0.18 0.06 0.12 0.16 0.02 -0.17 -0.01 -0.20 -0.16 0.06 0.11 0.23 0.05 -0.10 0.06 0.11 -0.12 -0.11 -0.12 -0.12 -0.20 -0.06 0.13 -0.09 0.07 0.21 0.13 0.02 -0.04 0.00 -0.00 0.01 -0.03 -0.26 -0.04 0.11 0.10 0.15 -0.21 0.00 -0.00 0.00 -0.07 0.05 -0.04 0.01 -0.02 0.02 0.03 0.01 -0.02 0.00 -0.01 0.03 -0.07 0.13 -0.08 0.03 -0.06 0.04 0.03 -0.05 0.02 -0.01 0.02 -0.01 0.06 -0.07 -0.06 -0.03 0.05 -0.04 0.01 -0.01 -0.00 0.02 -0.04 0.03 -0.01 0.00 0.02 0.03 -0.06 0.04 -0.02 0.03 -0.00 -0.01 -0.00 0.04 -0.02 -0.02 0.04 0.00 0.01 -0.04 0.02 -0.01 0.01 -0.25 0.01 0.10 0.19 0.05 -0.14 0.11 -0.00 -0.12 0.07 0.18 0.10 -0.29 -0.19 -0.04 0.29 0.18 0.05 -0.27 -0.26 -0.11 0.28 0.21 0.14 -0.01 0.01 -0.00 -0.10 0.10 0.11 -0.09 -0.10 -0.18 -0.06 0.12 -0.09 0.05 0.18 0.12 -0.08 0.09 0.05 -0.03 0.04 0.02 -0.04 -0.03 0.05 0.05 0.02 -0.04 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 0.04 -0.06 -0.06 -0.03 -0.02 -0.02 -0.02 -0.06 -0.04 -0.01 -0.00 -0.02 0.02 -0.07 -0.01 0.04 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.01 0.03 -0.01 -0.04 0.01 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.00 0.35 0.21 0.01 0.34 0.16 0.02 0.10 0.05 0.04 0.06 0.06 0.01 0.38 0.19 0.00 0.42 0.23 0.01 0.25 0.15 0.04 0.26 0.17 0.04 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.06 -0.06 0.05 0.08 0.12 0.10 -0.10 0.02 0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.10 -0.01 0.03 -0.17 0.01 0.02 -0.07 0.11 -0.13 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.05 -0.03 0.03 -0.00 -0.00 0.01 0.22 -0.12 0.12 -0.03 -0.04 -0.02 0.03 0.03 0.02 0.21 0.09 0.01 0.00 -0.02 -0.02 0.04 0.05 0.02 -0.05 -0.04 -0.03 0.06 0.05 0.01 -0.07 -0.05 -0.02 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.02 0.03 0.01 -0.02 0.01 -0.01 -0.03 -0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.28 0.04 -0.11 0.55 0.31 -0.51 -0.00 0.00 -0.00 -0.03 0.01 -0.02 0.01 -0.01 0.01 0.02 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 -0.08 0.01 -0.03 0.04 0.03 -0.00 0.03 -0.00 0.06 -0.04 -0.06 -0.03 0.29 0.01 0.02 -0.01 -0.01 0.01 0.01 -0.08 0.17 -0.13 0.11 -0.10 -0.15 0.01 -0.03 0.03 0.11 -0.11 -0.14 -0.06 0.15 -0.15 -0.01 -0.01 0.01 -0.05 -0.06 0.32 0.00 0.00 -0.00 0.10 0.11 0.07 -0.20 -0.13 -0.12 -0.04 -0.04 -0.09 -0.04 -0.02 0.02 -0.18 -0.18 -0.10 0.02 0.06 0.13 -0.38 -0.23 -0.05 0.23 0.14 0.03 0.08 -0.14 0.03 -0.07 0.12 0.02 -0.04 -0.05 -0.11 -0.05 0.04 -0.07 0.04 0.09 0.07 0.07 -0.05 -0.10 0.00 0.04 -0.10 -0.03 -0.02 0.02 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.10 0.05 -0.04 0.04 -0.02 0.02 0.07 -0.02 0.01 0.00 -0.00 0.01 -0.01 0.03 -0.03 -0.01 0.01 -0.00 0.03 -0.03 0.01 0.03 -0.06 0.04 -0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.02 -0.02 -0.02 0.04 -0.03 0.01 -0.01 -0.02 -0.01 0.02 -0.01 -0.06 -0.00 0.01 -0.01 -0.01 0.04 -0.00 0.01 -0.02 -0.31 -0.20 -0.03 0.32 0.18 0.02 0.34 0.15 -0.02 -0.19 -0.02 0.01 -0.06 0.08 0.11 0.03 -0.05 -0.13 0.39 0.21 0.02 -0.39 -0.22 -0.01 0.03 -0.05 0.03 -0.05 0.06 0.04 0.04 0.06 0.09 0.03 -0.06 0.04 -0.03 -0.09 -0.07 0.01 -0.01 -0.02 -0.02 0.04 -0.02 -0.12 -0.02 0.05 -0.02 -0.02 0.03 0.00 0.00 -0.00 0.02 -0.01 0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.03 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.02 0.01 -0.10 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.03 0.04 0.01 0.03 -0.05 0.01 0.01 -0.00 -0.00 -0.02 -0.02 0.09 -0.00 -0.00 0.00 0.05 0.02 -0.00 -0.02 -0.01 -0.02 -0.08 -0.03 -0.00 0.04 -0.00 -0.01 -0.07 -0.03 0.00 0.05 0.03 -0.00 0.04 0.02 -0.01 -0.06 -0.03 0.01 0.19 -0.37 0.19 -0.29 0.33 0.26 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.28 -0.30 -0.27 -0.19 0.38 -0.23 0.03 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 0.02 -0.01 0.01 -0.01 0.01 0.05 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.02 -0.02 0.03 -0.02 0.02 -0.01 -0.00 -0.01 0.02 -0.01 0.00 0.01 -0.02 0.01 -0.03 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.02 0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 -0.04 0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 -0.05 -0.09 -0.07 0.09 0.09 0.06 0.23 0.11 0.03 -0.13 -0.05 -0.01 0.46 0.22 -0.01 -0.45 -0.23 0.01 -0.36 -0.14 0.04 0.36 0.16 -0.05 0.03 -0.06 0.03 -0.03 0.04 0.03 -0.04 -0.04 -0.03 0.00 -0.00 0.00 0.03 0.05 0.03 0.05 -0.06 -0.05 -0.03 0.06 -0.04 -0.06 0.00 0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 0.02 0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 -0.01 0.01 -0.08 -0.04 0.01 -0.08 -0.05 -0.02 0.03 0.00 -0.03 -0.01 0.01 -0.00 0.08 0.04 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.37 0.20 0.02 0.25 0.14 0.02 0.39 0.23 0.15 0.29 0.22 0.07 -0.16 -0.08 -0.03 -0.06 -0.05 0.02 -0.30 -0.18 -0.03 -0.32 -0.18 -0.02 -0.01 -0.01 -0.00 0.01 -0.02 -0.02 -0.02 0.01 -0.09 -0.07 -0.10 -0.11 0.03 -0.08 -0.02 0.01 -0.01 -0.00 0.01 -0.01 0.00 0.04 0.02 -0.03 -0.02 -0.03 0.03 0.00 -0.00 0.00 0.11 -0.00 -0.02 0.01 0.02 -0.03 -0.11 0.02 -0.01 0.00 -0.01 0.02 -0.04 0.08 -0.07 -0.02 0.01 -0.01 -0.05 -0.02 0.02 0.02 -0.03 0.02 0.01 -0.03 0.01 0.02 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.01 0.00 0.02 -0.02 -0.01 -0.01 0.01 -0.00 0.02 -0.02 -0.02 -0.02 0.03 -0.01 0.10 -0.03 0.02 -0.01 -0.00 0.02 -0.05 -0.02 0.04 -0.35 -0.22 -0.04 0.45 0.27 0.03 -0.28 -0.14 -0.06 0.29 0.19 0.08 0.23 0.19 0.07 -0.27 -0.19 -0.08 -0.05 -0.01 0.02 -0.03 -0.03 -0.03 0.00 -0.01 0.01 -0.05 0.05 0.05 -0.01 0.00 0.01 0.01 -0.05 0.01 0.01 -0.02 -0.01 -0.06 0.07 0.05 0.00 -0.01 0.02 0.06 -0.06 0.06 -0.02 0.03 -0.04 -0.00 0.00 -0.00 0.05 0.00 0.01 -0.02 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 -0.02 -0.04 0.04 0.03 0.02 -0.10 -0.05 -0.01 0.04 0.03 0.02 -0.01 0.01 0.00 -0.08 -0.05 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.02 -0.19 -0.15 -0.02 -0.23 -0.11 -0.05 0.36 0.23 0.12 0.43 0.28 0.09 -0.15 -0.09 0.00 -0.15 -0.07 -0.00 0.30 0.18 0.02 0.30 0.16 0.03 0.02 -0.05 0.02 0.01 -0.01 -0.01 0.04 -0.00 0.10 0.06 0.09 0.09 -0.02 0.10 0.03 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.09 0.05 -0.08 -0.03 -0.06 0.08 -0.00 0.00 -0.00 -0.05 0.07 -0.08 0.14 0.05 -0.08 -0.10 0.02 -0.00 -0.00 0.00 -0.01 0.04 -0.05 0.02 0.01 0.01 0.01 -0.02 -0.03 0.01 0.01 0.02 -0.00 -0.01 0.01 0.00 -0.03 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.18 -0.05 0.03 0.00 -0.00 -0.01 -0.16 -0.08 0.13 0.11 0.04 0.01 -0.21 -0.11 -0.02 0.45 0.25 0.14 -0.31 -0.02 0.03 -0.13 -0.09 -0.02 -0.00 0.01 0.02 0.08 0.05 -0.00 0.10 0.06 0.01 0.00 -0.00 -0.01 0.04 -0.04 -0.04 0.01 -0.00 0.02 0.01 0.03 0.02 -0.01 0.03 0.01 0.04 -0.04 -0.03 0.00 0.00 -0.01 -0.26 -0.21 0.32 0.02 0.20 -0.28 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.02 0.07 0.04 0.00 -0.04 -0.02 -0.00 -0.11 -0.06 -0.00 -0.01 0.01 0.00 0.08 0.05 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.05 -0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.21 -0.14 -0.02 -0.25 -0.13 -0.04 0.15 0.09 0.04 0.11 0.08 0.03 0.37 0.16 -0.00 0.35 0.19 -0.02 -0.25 -0.13 0.00 -0.24 -0.12 -0.01 0.01 -0.02 0.01 0.01 -0.01 -0.01 0.27 0.12 0.10 0.04 0.18 0.23 0.22 0.22 0.02 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 -0.05 -0.03 0.00 0.02 0.01 -0.00 0.07 0.03 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.07 -0.08 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.18 0.12 0.02 0.20 0.11 0.03 -0.11 -0.06 -0.02 -0.08 -0.05 -0.02 -0.22 -0.11 -0.02 -0.21 -0.12 -0.01 0.02 0.02 0.01 0.02 0.01 0.02 -0.01 0.01 -0.00 -0.01 0.01 0.01 0.40 0.15 0.25 0.10 0.31 0.36 0.27 0.42 0.06 -0.01 0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 0.02 0.01 -0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 0.02 -0.06 -0.00 -0.01 0.00 -0.00 -0.00 0.02 0.01 0.00 0.00 -0.02 -0.03 0.15 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.10 -0.13 -0.03 -0.09 0.14 -0.02 -0.00 -0.00 -0.00 -0.08 0.13 -0.03 0.10 -0.13 -0.03 -0.00 -0.01 0.01 -0.02 -0.01 0.11 0.01 0.00 -0.01 -0.07 0.02 0.03 0.08 0.03 0.03 -0.05 -0.03 -0.04 -0.01 0.00 0.02 -0.01 -0.02 -0.00 -0.01 -0.01 -0.02 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.14 0.35 -0.31 0.27 -0.25 -0.36 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.18 -0.15 -0.28 -0.11 0.29 -0.29 0.04 0.00 -0.01 -0.01 -0.02 0.03 0.00 -0.00 -0.00 -0.18 -0.14 0.20 0.07 0.05 -0.07 0.07 -0.03 0.03 0.00 -0.00 0.01 0.00 0.02 -0.03 0.00 0.00 0.01 0.06 0.01 -0.10 -0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.00 0.04 0.11 -0.15 -0.01 0.00 0.02 -0.04 -0.03 0.05 -0.09 -0.08 -0.02 0.02 0.02 -0.04 -0.21 -0.12 0.38 0.39 0.52 0.09 0.04 0.02 0.01 0.01 0.00 -0.01 -0.00 0.01 0.00 -0.01 -0.01 0.01 -0.02 0.02 -0.02 0.01 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.02 0.04 -0.03 -0.34 -0.01 0.06 0.07 0.13 -0.19 -0.00 0.00 0.00 0.03 0.02 -0.04 -0.03 -0.01 0.02 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.02 0.03 0.04 -0.03 -0.04 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.03 0.00 -0.00 0.00 0.02 0.01 -0.02 0.15 -0.23 -0.09 -0.00 0.04 -0.28 -0.14 -0.10 0.59 -0.45 0.45 0.15 -0.03 0.07 0.03 0.01 -0.01 0.08 -0.01 0.03 0.01 0.01 -0.00 0.04 -0.01 -0.02 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.03 0.00 0.01 0.01 0.02 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.01 0.00 0.06 -0.00 -0.00 -0.01 -0.04 0.06 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.01 -0.03 -0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.13 -0.18 -0.07 0.02 0.04 -0.23 0.02 0.01 -0.13 0.08 -0.10 -0.03 0.05 -0.09 -0.04 0.00 0.01 -0.11 -0.23 0.46 0.18 0.03 -0.05 0.55 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.04 0.05 -0.30 0.04 0.12 0.12 0.17 -0.23 -0.11 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.01 0.02 0.04 -0.01 0.01 0.01 0.01 -0.03 -0.04 0.00 -0.01 0.00 -0.01 0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.21 -0.34 -0.14 0.00 0.05 -0.42 0.03 0.03 -0.21 0.14 -0.17 -0.06 -0.21 0.40 0.15 0.03 -0.05 0.48 0.10 -0.15 -0.06 0.01 0.03 -0.19 -0.02 0.02 -0.02 0.01 -0.01 -0.01 0.02 0.02 -0.06 0.01 0.04 0.04 0.05 -0.04 -0.02 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.02 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.04 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 0.02 0.00 -0.03 -0.02 0.00 0.03 0.02 0.03 -0.02 -0.03 -0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.44 0.21 -0.12 -0.27 0.53 -0.37 -0.47 -0.14 0.06 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.02 0.02 0.04 -0.00 0.01 0.01 -0.02 0.01 0.03 0.00 -0.01 0.00 0.03 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.20 -0.28 -0.12 0.02 0.06 -0.36 0.01 0.01 -0.10 0.06 -0.09 -0.03 0.11 -0.21 -0.08 -0.01 0.03 -0.25 -0.07 0.03 0.01 -0.04 -0.04 0.06 -0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.07 -0.08 0.47 -0.07 -0.18 -0.23 -0.31 0.34 0.17 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.01 -0.03 -0.04 -0.00 0.00 -0.00 0.02 -0.02 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.13 0.17 0.07 -0.02 -0.04 0.22 0.00 -0.00 0.04 -0.02 0.03 0.01 -0.18 0.37 0.14 0.03 -0.04 0.43 -0.21 0.30 0.11 -0.02 -0.07 0.38 0.00 0.00 0.00 -0.01 0.01 0.01 -0.04 -0.05 0.30 -0.04 -0.11 -0.14 -0.18 0.22 0.11 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.03 -0.01 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.10 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.06 -0.09 -0.05 0.03 0.09 0.00 -0.00 -0.00 -0.09 0.08 0.11 -0.05 0.11 -0.10 -0.00 0.00 -0.00 0.07 -0.11 -0.01 -0.00 -0.00 0.00 -0.06 0.04 0.02 0.03 0.01 0.05 -0.04 -0.02 -0.01 0.01 0.02 0.01 -0.00 0.02 0.01 -0.00 -0.01 0.02 -0.01 0.01 0.00 -0.00 -0.00 0.01 0.22 -0.39 0.14 0.27 -0.32 -0.18 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.29 -0.33 -0.22 0.21 -0.38 0.17 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.13 0.00 0.02 -0.08 -0.07 0.10 -0.19 -0.03 0.07 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.30 0.03 -0.09 0.00 -0.00 0.00 0.17 0.12 -0.19 0.01 -0.02 -0.01 -0.01 -0.00 -0.02 0.16 0.07 -0.12 0.07 -0.09 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.41 -0.22 0.36 -0.14 -0.33 0.46 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.05 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.06 0.06 -0.35 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.03 -0.13 0.20 -0.10 0.05 0.22 0.00 -0.00 0.00 0.09 -0.03 -0.22 -0.03 0.14 -0.23 -0.00 -0.00 0.00 -0.05 -0.07 0.36 -0.00 -0.00 0.00 0.07 -0.01 -0.02 -0.03 -0.01 -0.02 0.02 0.02 -0.00 -0.03 -0.05 -0.02 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.20 0.30 -0.02 0.22 -0.31 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.15 0.24 -0.02 0.19 -0.28 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.12 -0.18 -0.03 0.00 0.00 0.00 0.00 -0.00 0.00 -0.16 0.27 -0.07 -0.19 0.23 0.11 -0.00 -0.00 -0.00 0.16 -0.21 -0.07 0.13 -0.21 0.04 0.00 0.00 -0.00 -0.07 0.10 0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.02 0.02 -0.01 -0.02 -0.01 -0.02 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.15 -0.34 0.26 0.26 -0.26 -0.28 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.15 0.13 0.23 -0.07 0.19 -0.20 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.09 0.27 -0.52 -0.02 0.04 -0.08 0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.12 -0.36 0.70 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.01 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.02 -0.02 -0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.04 0.03 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.06 -0.16 0.06 -0.11 -0.01 0.11 -0.26 0.68 -0.31 0.55 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.07 0.01 -0.04 -0.01 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.01 0.01 0.03 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.03 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.07 0.18 -0.11 0.21 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.07 0.15 -0.39 0.17 -0.31 -0.02 -0.01 0.02 -0.04 0.05 -0.10 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.23 0.43 0.03 0.32 0.04 -0.17 0.08 -0.16 0.43 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.04 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.10 -0.26 0.18 -0.33 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 0.01 0.07 -0.16 0.41 -0.19 0.33 0.02 0.01 -0.01 0.03 -0.04 0.08 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.18 0.34 0.02 0.30 0.04 -0.16 0.07 -0.13 0.36 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.01 0.02 -0.02 -0.00 0.00 -0.00 0.03 -0.06 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.05 0.13 -0.14 0.26 0.02 0.01 -0.02 0.00 0.00 0.00 -0.01 0.05 -0.11 0.32 0.09 -0.16 -0.02 -0.07 0.16 -0.46 -0.32 0.58 0.06 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.10 -0.01 0.03 0.01 -0.02 0.02 -0.05 0.15 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.03 -0.03 -0.00 0.00 0.00 0.01 -0.02 -0.03 -0.00 0.00 -0.00 -0.01 0.02 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.07 -0.15 0.38 -0.30 0.55 0.03 0.02 -0.04 0.00 0.00 0.01 -0.02 0.05 -0.13 0.33 -0.19 0.34 0.02 0.05 -0.11 0.32 0.07 -0.13 -0.02 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.05 0.09 0.01 0.06 0.01 -0.03 -0.00 0.01 -0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.04 -0.04 0.00 -0.00 0.00 0.03 -0.05 0.03 0.00 0.00 -0.00 0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.08 -0.19 0.53 0.15 -0.27 -0.03 -0.01 0.02 -0.00 0.00 0.01 -0.01 -0.05 0.13 -0.38 -0.27 0.48 0.04 -0.02 0.06 -0.16 -0.10 0.18 0.02 0.01 -0.01 -0.02 -0.00 0.00 -0.00 0.06 -0.11 -0.01 0.01 0.01 -0.01 0.02 -0.04 0.12 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.04 -0.05 -0.03 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.05 0.13 0.01 -0.03 -0.00 -0.43 0.75 -0.03 0.01 -0.16 0.42 0.01 -0.03 0.08 0.04 -0.07 -0.01 0.00 -0.01 0.02 0.01 -0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.02 0.04 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.04 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.05 -0.04 -0.01 0.01 0.01 -0.02 0.04 -0.03 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.03 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.08 -0.19 0.52 0.21 -0.38 -0.04 0.08 -0.14 0.01 -0.00 0.05 -0.11 0.05 -0.11 0.33 0.19 -0.34 -0.03 0.00 -0.02 0.05 0.03 -0.05 -0.01 0.01 -0.01 -0.02 -0.00 0.00 -0.00 -0.13 0.25 0.02 -0.01 -0.01 0.01 -0.04 0.09 -0.26 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.06 -0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.05 0.15 0.06 -0.12 -0.01 0.01 -0.01 0.00 -0.00 0.01 -0.02 0.03 -0.07 0.19 0.11 -0.20 -0.02 0.03 -0.07 0.20 0.11 -0.21 -0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.28 -0.55 -0.05 0.04 0.02 -0.03 0.10 -0.19 0.56 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.00 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.01 -0.00 -0.01 0.02 -0.07 0.03 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.13 -0.28 -0.01 0.76 0.12 -0.39 -0.08 0.14 -0.36 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.06 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.03 0.01 -0.02 -0.00 0.23 -0.39 0.01 0.02 -0.30 0.83 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.02 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.04 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.38 0.24 0.82 -0.01 0.03 -0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.18 -0.28 -0.02 0.01 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.04 -0.07 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.02 0.06 0.11 -0.50 0.75 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.17 -0.10 -0.35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.04 -0.06 0.02 -0.01 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.12 0.08 0.25 0.02 -0.08 0.12 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.12 -0.47 0.70 -0.17 0.11 0.35 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.02 -0.03 0.00 -0.00 -0.00 0.00 -0.02 0.03 0.03 -0.02 -0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 -0.04 -0.14 0.05 -0.21 0.31 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 0.22 -0.33 -0.35 0.22 0.71 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.02 -0.03 -0.00 0.00 0.00 -0.07 0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.28 -0.26 0.30 0.80 -0.26 0.21 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 0.04 -0.05 -0.00 0.00 0.00 0.04 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.50 -0.46 0.54 -0.45 0.14 -0.12 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 1 298.150 1.00000 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 34.96885 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 288.11417 0.99255 0.1217 -0.00641 -0.12168 0.99257 0.00269 0.00669 -0.00189 0.99998 asymmetric 1 0.01479 0.01247 0.00786 0.30826 0.25987 0.16368 785346.7 27.55 43.31 56.80 75.86 89.43 94.61 136.06 157.07 180.63 196.28 241.18 258.04 303.64 333.66 365.03 383.24 458.79 471.59 514.55 536.52 597.64 608.47 643.86 648.29 764.53 767.02 920.61 930.30 939.08 974.57 994.41 1058.75 1077.91 1084.56 1115.22 1153.59 1198.11 1212.00 1243.03 1245.50 1297.98 1309.04 1369.06 1385.81 1399.19 1413.65 1436.94 1462.20 1477.81 1493.79 1508.41 1541.79 1556.84 1593.89 1639.47 1650.70 1670.30 1672.59 1707.66 1763.21 1767.35 1772.82 1843.42 1870.17 1882.96 1895.31 1917.84 1926.38 1938.04 1962.77 1967.65 1999.82 2008.38 2036.83 2043.43 2066.18 2091.60 2133.07 2148.53 2152.07 2160.62 2161.53 2176.93 2196.01 2216.99 2321.32 2356.18 3372.69 4320.47 4342.33 4346.35 4354.51 4357.71 4393.47 4417.63 4422.70 4436.64 4443.53 4512.93 4572.28 4582.65 4607.73 4610.01 4672.49 4679.11 0.299123 0.318239 0.319183 0.248687 -1260.990174 -1260.971057 -1260.970113 -1261.040609 199.698 70.586 148.371 0.000 0.000 0.000 0.889 2.981 42.872 0.889 2.981 34.460 197.921 64.624 71.039 1 0.593 1.986 6.721 2 0.594 1.984 5.823 3 0.594 1.981 5.285 4 0.596 1.977 4.712 5 0.597 1.972 4.388 6 0.597 1.971 4.277 7 0.603 1.953 3.563 8 0.606 1.942 3.284 9 0.610 1.928 3.013 10 0.614 1.917 2.853 11 0.624 1.882 2.462 12 0.629 1.868 2.335 13 0.643 1.824 2.035 14 0.653 1.792 1.864 15 0.665 1.757 1.705 16 0.672 1.735 1.620 17 0.705 1.637 1.316 18 0.711 1.620 1.271 19 0.733 1.560 1.132 20 0.744 1.528 1.068 21 0.779 1.437 0.908 22 0.785 1.420 0.882 23 0.807 1.366 0.803 24 0.809 1.360 0.794 25 0.886 1.181 0.584 26 0.888 1.177 0.580 0.157977e+24 23.198595 53.416738 0.108432e+09 8.035158 18.501636 0.100000e+01 0.000000 0.000000 0.192221e+09 8.283801 19.074156 0.757941e+07 6.879635 15.840946 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6888 0.7211 -3.2974 5.0000 -131.8465 -135.7810 -130.4464 -4.8576 -4.7787 7.4580 0.8448 -3.0897 2.2449 -4.8576 -4.7787 7.4580 19.8488 -1.7328 -20.3098 29.2391 27.8912 -20.0226 -9.0078 32.7347 -28.5845 1.5113 -4707.8791 -3708.3985 -868.1285 -98.8624 55.0004 -108.3277 45.8855 -53.2056 50.6010 -1551.7024 -977.3378 -776.8538 62.6972 -2.1186 -14.7113 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1261.2892963 2.276E-9 1.379E-6 0.2991228 0.3182392 -1260.9710571 -1260.9701129 -1261.0406088 1.6253455,-3.2739998,1.6486544,-2.9410409,-4.3812943,4.9753729 C01 [X(C15H17Cl1N4)] 1.3709939 0.5030238 -1.3179434 -0.4703564 0.4400256 0.020875 0.423883 -0.5183825 -0.0158741 0.0268344 -0.0231185 -0.0782879 -0.6663912 -0.3305468 0.1577907 -0.1716915 -0.1909018 -0.015536 0.1936879 0.0170371 -0.1250498 -0.0053297 0.082318 -0.0332956 -0.1437252 -0.3953462 0.098852 0.1398027 0.2075871 -0.3821328 -0.7046971 -0.2032649 -0.0080038 -0.007866 -0.372289 0.0783366 -0.0197305 0.0826167 -0.3483455 -0.3256487 0.0104336 -0.0310746 -0.001207 -0.3194315 0.0187391 -0.0336557 0.0255144 -0.2639863 0.1511934 -0.1144169 0.0809007 -0.1211488 0.2166808 -0.0251511 0.0634 -0.0827507 0.0898838 0.1296448 0.0110148 -0.0748588 -0.0014176 0.0201833 -0.012876 -0.083416 -0.0101827 0.0709083 0.5554847 0.3124653 -0.0266031 0.2452959 0.3146031 0.1143388 -0.1230041 0.0721075 0.1424721 0.0069234 -0.0559115 0.0222091 -0.0336628 0.0718889 -0.0385218 0.0865904 -0.0152433 0.0534636 -0.0102953 -0.115391 0.003925 -0.1429935 0.0738148 0.0038024 -0.0378543 0.0356253 -0.1204886 0.1576833 -0.0107952 0.012552 -0.04174 0.1184743 -0.005984 -0.0544475 -0.0363314 0.1451053 0.0339251 -0.0017039 0.028567 -0.013395 0.0365908 -0.0659605 0.0579191 -0.0811837 0.1128648 -0.0808844 -0.0049435 -0.0504986 -0.0409706 -0.0492934 0.0516552 0.0046538 -0.0459036 0.0394314 -0.0645659 -0.044811 0.0169746 -0.0037062 -0.0679009 -0.0538504 -0.0502678 0.023967 -0.0031248 0.0380394 -0.0542543 -0.0097322 -0.0326161 0.0607421 -0.0286709 0.0328735 -0.0098839 0.0855586 -0.1946975 0.0921915 0.0734773 0.0875526 -0.1795545 -0.0922034 0.0630229 -0.096853 0.0124642 -0.1567929 0.1108072 -0.0918086 0.1112031 -0.2194329 0.0476655 -0.0759513 0.0489016 0.0295598 0.4978482 0.2488862 -0.1519368 0.2073428 0.2423156 -0.0932389 -0.2754005 -0.2520087 0.180867 0.638279 -0.6953807 -0.0422688 -0.6721939 0.7008125 0.0199477 -0.0524939 0.0356826 0.0515205 0.300007 -0.0627972 0.0953714 -0.0887316 0.1251891 -0.2032488 0.1281647 -0.1517583 0.2804188 0.0353114 -0.0325316 -0.0348301 -0.0197101 0.0306727 0.0675519 -0.059914 0.0341733 -0.1013812 -0.0641192 0.1090065 0.0279093 0.0650906 -0.0764391 -0.0348227 0.0059633 -0.0136727 0.0602938 -0.0567435 -0.009076 0.0238005 0.0844819 -0.0753448 -0.0157012 0.0013025 0.0040399 0.0852518 0.0336432 -0.0164547 -0.039593 -0.0618692 0.0646248 0.0453859 0.0209365 0.0537794 -0.0116541 0.0228996 -0.0050038 -0.0217865 -0.0021872 0.0258522 0.0410048 -0.0212629 0.0314775 -0.0966138 -0.0135177 0.0607366 0.0183916 0.0950414 -0.0823366 -0.0261263 0.0157933 -0.0105036 0.026455 0.0001101 -0.011925 -0.0784918 -0.0174405 0.0166106 0.0406789 -0.0224578 0.0342075 -0.157749 -0.0648143 0.0609143 0.0237709 0.0942917 -0.12288 -0.0463431 0.0170071 -0.0126435 0.0390305 0.0659626 0.0479248 0.0680989 0.0493731 0.0802525 -0.0426383 0.0851365 -0.0413203 -0.0135089 0.0962632 0.0283748 -0.0095646 0.0327636 0.071549 0.0500015 -0.0179438 0.0541889 0.0310709 -0.019627 0.126363 0.0052792 0.0610658 -0.0833051 -0.0302018 -0.0221224 -0.0214446 0.0499129 -0.1410181 -0.0992735 0.0681604 -0.0927693 0.0194244 0.004459 0.0926479 0.0217032 0.0176062 0.0582977 -0.0055967 -0.0288507 0.0110889 0.0174642 0.074273 -0.0773468 0.0172113 -0.1238465 0.0921529 0.0492265 -0.0189232 0.0443912 0.069029 0.0510564 -0.014596 0.0540299 0.0171858 0.0737574 0.0466569 0.049287 0.0393835 0.0931481 -0.0121267 0.0485679 -0.0156548 0.0163962 0.0467433 0.0256747 -0.0138118 0.032594 0.1651744 0.0188138 -0.023527 0.0279839 0.0989003 0.0053293 0.0110577 -0.0314081 0.026199 0.1177412 0.0325135 -0.0189121 0.0386232 0.0895475 227.4951422|-19.8340777|205.4030255|-3.2320073|-14.0514941|179.8472178 0.000002560 -0.000001583 -0.000002038 0.000003688 -0.000001054 0.000005352 -0.000004858 -0.000001214 -0.000002646 -0.000000898 -0.000001129 0.000002249 -0.000000926 0.000001679 -0.000000453 0.000000737 0.000000593 -0.000002987 -0.000000455 -0.000000514 0.000001377 -0.000000905 -0.000000329 0.000003004 0.000000569 -0.000000705 -0.000000845 0.000000663 -0.000000109 0.000001288 0.000000672 0.000000080 0.000000694 -0.000000564 -0.000000152 0.000002507 -0.000001083 0.000000167 -0.000000974 -0.000001100 0.000000993 -0.000000841 0.000000194 -0.000001048 -0.000001259 0.000000791 -0.000001361 -0.000000240 0.000001207 0.000000165 -0.000001867 -0.000000014 0.000001235 -0.000001327 -0.000002159 0.000003513 -0.000001122 0.000001380 0.000003784 0.000000677 0.000000747 -0.000001382 0.000000240 -0.000000191 -0.000000269 0.000000683 -0.000000654 -0.000000524 0.000001026 -0.000000271 -0.000000236 0.000000708 -0.000000033 0.000000211 0.000000130 0.000000521 -0.000000308 -0.000000526 0.000000175 -0.000001229 -0.000000376 0.000000020 -0.000000920 0.000000109 -0.000000206 -0.000000657 -0.000000148 -0.000000113 0.000001112 -0.000000256 0.000000460 -0.000000414 -0.000001093 0.000000455 -0.000000753 -0.000000641 0.000000133 -0.000000027 -0.000000553 0.000000510 -0.000000324 -0.000001456 0.000000002 0.000001552 -0.000000956 -0.000000806 0.000000902 0.000001735 -0.000000243 0.000000255 0.000000825 271.64029999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0273,3.5109,.1775;-.7177,-2.5008,-.5754;-1.8322,-2.0558,-1.2176;-2.3968,-3.3597,.5447;1.7508,-1.9245,2.2145;1.1657,-.8821,-.1204;2.5016,-.404,-.7652;.5964,-2.0533,-.9908;3.2,.7284,-.0095;.1305,.2438,-.0094;4.4979,1.173,-.6919;1.4822,-1.4408,1.203;-.214,.9724,-1.152;-.5193,.5365,1.1893;5.1995,2.3068,.0606;-1.175,1.9742,-1.1023;-1.4875,1.5369,1.2559;-1.0822,-3.2723,.4775;-1.8068,2.2491,.1074;-2.8063,-2.6,-.5101;2.283,-.0843,-1.7885;3.1725,-1.2664,-.8447;1.2892,-2.8967,-.9676;.497,-1.7116,-2.0197;3.4198,.4047,1.0141;2.5198,1.5826,.0744;4.2768,1.4942,-1.7172;5.1753,.3149,-.7784;.255,.7579,-2.1045;-.2796,-.0165,2.0893;4.5542,3.1877,.1343;6.1214,2.6091,-.443;5.4593,2.0005,1.0785;-1.4398,2.5302,-1.9922;-1.9882,1.7557,2.19;-.3691,-3.727,1.1476;-3.8441,-2.4495,-.7649; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0273,3.5109,.1775;-.7177,-2.5008,-.5754;-1.8322,-2.0558,-1.2176;-2.3968,-3.3597,.5447;1.7508,-1.9245,2.2145;1.1657,-.8821,-.1204;2.5016,-.404,-.7652;.5964,-2.0533,-.9908;3.2,.7284,-.0095;.1305,.2438,-.0094;4.4979,1.173,-.6919;1.4822,-1.4408,1.203;-.214,.9724,-1.152;-.5193,.5365,1.1893;5.1995,2.3068,.0606;-1.175,1.9742,-1.1023;-1.4875,1.5369,1.2559;-1.0822,-3.2723,.4775;-1.8068,2.2491,.1074;-2.8063,-2.6,-.5101;2.283,-.0843,-1.7885;3.1725,-1.2664,-.8447;1.2892,-2.8967,-.9676;.497,-1.7116,-2.0197;3.4198,.4047,1.0141;2.5198,1.5826,.0744;4.2768,1.4942,-1.7172;5.1753,.3149,-.7784;.255,.7579,-2.1045;-.2796,-.0165,2.0893;4.5542,3.1877,.1343;6.1214,2.6091,-.443;5.4593,2.0005,1.0785;-1.4398,2.5302,-1.9922;-1.9882,1.7556,2.19;-.3691,-3.727,1.1476;-3.8441,-2.4495,-.7649; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF1/opt-b3 #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 CONF1 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 1628.5274186869 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 -0.0415318020 0.000000 6.483904 0.000000 5.862007 1.361034 0.000000 6.909198 2.193499 2.263694 0.000000 7.518173 3.769502 4.963295 4.695786 0.000000 6.080152 2.524736 3.401287 4.389941 2.623060 0.000000 6.839915 3.846661 4.659981 5.869084 3.428403 1.558586 0.000000 6.742174 1.449088 2.439227 3.608822 3.409211 1.566303 2.529984 0.000000 6.823249 5.108513 5.876661 6.952976 3.752878 2.597074 1.530133 3.934425 0.000000 4.547615 2.927850 3.255790 4.436075 3.503162 1.533456 2.571616 2.541027 3.107561 0.000000 7.927865 6.380689 7.125468 8.343321 5.058448 3.956518 2.545084 5.071471 1.532284 4.517060 0.000000 6.775437 3.020865 4.149993 4.377382 1.152912 1.470920 2.447040 2.443800 3.021057 2.476821 4.417849 0.000000 4.015727 3.556588 3.434149 5.139094 4.856488 2.531198 3.069014 3.136548 3.608374 1.398277 4.738579 3.774463 0.000000 4.020071 3.518253 3.773153 4.372673 3.501530 2.562532 3.718922 3.564315 3.912431 1.394484 5.395967 2.813493 2.400957 0.000000 8.315254 7.650549 8.373246 9.489287 5.868255 5.145262 3.912662 6.426824 2.548339 5.473183 1.531029 5.400775 5.705837 6.091992 0.000000 2.725892 4.529063 4.084950 5.714550 5.895881 3.821197 4.391718 4.401312 4.678350 2.427628 5.743893 4.902811 1.389085 2.783610 6.488188 0.000000 2.725935 4.499852 4.375456 5.030792 4.835947 3.845096 4.874919 4.720140 4.922126 2.427106 6.304870 4.205750 2.781751 1.393786 6.836430 2.418714 0.000000 7.062955 1.355229 2.217105 1.319182 3.586054 3.335180 4.755557 2.541576 5.880531 3.751059 7.229522 3.233679 4.628907 3.915394 8.411905 5.480033 4.888615 0.000000 1.756925 4.920703 4.504300 5.656631 5.874923 4.323385 5.134468 5.048974 5.233931 2.790693 6.445636 5.062891 2.398509 2.400215 7.006640 1.392201 1.388588 5.581025 0.000000 6.153469 2.091974 1.321189 1.362893 5.352343 4.345113 5.749973 3.479781 6.885190 4.118611 8.223202 4.761287 4.460350 4.237477 9.407240 4.892449 4.687476 2.097621 4.989444 0.000000 6.707492 4.039279 4.598721 6.170309 4.437760 2.160515 1.094197 2.712576 2.160212 2.811854 2.772926 3.380948 2.785143 4.135898 4.200288 4.082424 5.110135 5.159770 5.076003 5.819364 0.000000 7.893371 4.090229 5.080275 6.109721 3.436956 2.167876 1.095510 2.697495 2.162844 3.497457 2.780447 2.660931 4.071267 4.584393 4.206719 5.428514 5.829775 4.886112 6.169154 6.134882 1.754842 0.000000 7.810279 2.082851 3.242307 4.010918 3.359122 2.188962 2.779302 1.091650 4.208436 3.481834 5.189834 2.620700 4.154958 4.439487 6.589713 5.460420 5.684202 2.802263 6.100784 4.131639 3.093771 2.493938 0.000000 6.672567 2.045611 2.487400 4.203134 4.421071 2.177783 2.702268 1.088773 4.159487 2.828316 5.107974 3.380792 2.909051 4.047751 6.526015 4.150005 5.022004 3.341527 5.051656 3.739012 2.427245 2.955864 1.771734 0.000000 7.205156 5.299765 6.214373 6.944325 3.106705 2.832681 2.159350 4.246478 1.095786 3.448642 2.159363 2.682568 4.268350 3.945238 2.773872 5.296698 5.042039 5.837517 5.616173 7.079327 3.063658 2.511720 4.400642 4.714397 0.000000 5.873665 5.251432 5.817844 6.987115 4.179797 2.818910 2.156761 4.248932 1.095079 2.740131 2.160510 3.389890 3.057768 3.401993 2.775834 3.897386 4.178106 6.058622 4.377769 6.797339 2.510948 3.063882 4.760654 4.396427 1.755120 0.000000 7.810673 6.496826 7.083231 8.556431 5.790155 4.227970 2.767790 5.163080 2.159194 4.655315 1.096960 4.995166 4.556175 5.689199 2.161544 5.507268 6.485953 7.500334 6.395982 8.269844 2.543964 3.098690 5.363560 4.965427 3.062864 2.510843 0.000000 8.855027 6.534304 7.410709 8.519935 5.069421 4.235924 2.768670 5.159401 2.159643 5.103598 1.096672 4.543962 5.442120 6.029039 2.161575 6.571505 7.072790 7.321313 7.299004 8.501498 3.089514 2.552694 5.045004 5.247306 2.510490 3.063629 1.754885 0.000000 4.853917 3.728755 3.613927 5.568215 5.299682 2.730553 2.862036 3.043036 3.614322 2.160950 4.491122 4.156940 1.083249 3.390843 5.615575 2.128096 3.864677 4.969691 3.371567 4.815588 2.218554 3.767871 3.964639 2.482789 4.457203 3.249173 4.106907 5.115114 0.000000 4.862840 3.669348 4.183902 4.247969 2.789019 2.778598 4.004162 3.795105 4.131250 2.154106 5.654584 2.432705 3.389382 1.083168 6.287547 3.866661 2.136928 3.720565 3.375331 4.451559 4.648554 4.699715 4.483409 4.512263 3.875459 3.801766 6.126311 6.171636 4.298109 0.000000 7.588562 7.788171 8.373084 9.557860 6.190365 5.301920 4.233474 6.663153 2.811112 5.315707 2.178224 5.657104 5.412729 5.820883 1.094360 5.985429 6.362819 8.580134 6.429938 9.385674 4.422799 4.765144 6.992435 6.715924 3.131453 2.592064 2.524396 3.077598 5.422104 6.120005 0.000000 9.213952 8.538250 9.253170 10.447993 6.834999 6.070558 4.720711 7.250027 3.501301 6.455506 2.181732 6.374430 6.581662 7.145529 1.093106 7.353539 7.869593 9.345042 7.955387 10.336522 4.878288 4.886412 7.344323 7.265545 3.778986 3.780556 2.503818 2.504191 6.371957 7.367375 1.767454 0.000000 8.666972 7.820055 8.654061 9.525508 5.518101 5.308722 4.234253 6.660563 2.811821 5.715446 2.177919 5.260839 6.182122 6.156295 1.094254 6.983609 6.964540 8.423536 7.334934 9.592210 4.759741 4.427334 6.749770 6.928464 2.590458 3.134275 3.077416 2.523875 6.225813 6.166467 1.766379 1.767327 0.000000 2.861850 5.276273 4.667503 6.483993 6.907974 4.683557 5.064538 5.114419 5.357717 3.409570 6.228072 5.875025 2.152923 3.865763 6.952938 1.082189 3.396974 6.316345 2.149979 5.512094 4.553665 6.083070 6.160174 4.663075 6.096827 4.565871 5.816135 7.080969 2.454731 4.948773 6.393916 7.718620 7.570164 0.000000 2.865443 5.232462 5.115044 5.388945 5.246343 4.716192 5.792742 5.595177 5.728029 3.407621 7.121415 4.820283 3.863938 2.155361 7.516680 3.398328 1.082198 5.388337 2.147921 5.189650 6.120259 6.706341 6.508136 5.993334 5.696909 4.982776 7.388112 7.886882 4.946799 2.463728 7.005713 8.568895 7.534002 4.288602 0.000000 7.771420 2.143390 3.244681 2.147119 2.980131 3.472294 4.789812 2.882074 5.824816 4.165981 7.147140 2.942247 5.234234 4.266346 8.282375 6.181939 5.382503 1.079099 6.234024 3.155743 5.378139 4.750420 2.813060 3.852829 5.607551 6.139160 7.553305 7.126472 5.575033 3.829219 8.548622 9.208819 8.171907 7.082219 5.811029 0.000000 6.089470 3.132499 2.099398 2.153658 6.360454 5.288640 6.667244 4.463884 7.764628 4.860225 9.094879 5.767065 5.003693 4.877406 10.251345 5.177592 5.052588 3.138247 5.195035 1.079113 6.647066 7.116053 5.156675 4.578642 8.004734 7.580321 9.077880 9.433528 5.374448 5.174157 10.154701 11.180491 10.476387 5.664290 5.464396 4.167231 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5135,3.9641,.1995;-1.213,-2.3377,-.5984;-2.2313,-1.7095,-1.2472;-3.0241,-2.9199,.4937;1.2817,-2.2019,2.2242;.9047,-1.055,-.1045;2.309,-.7966,-.7294;.1618,-2.1082,-.9945;3.1743,.1983,.0468;.0671,.2245,.0085;4.536,.4302,-.6165;1.1087,-1.6709,1.2156;-.1388,1.011,-1.1292;-.5407,.6084,1.2034;5.4048,1.426,.1566;-.9228,2.1565,-1.0782;-1.3322,1.7536,1.2713;-1.7123,-3.0491,.4415;-1.5159,2.5197,.1278;-3.2903,-2.0931,-.5566;2.1586,-.4354,-1.7512;2.8301,-1.7567,-.8117;.7064,-3.0542,-.9736;.1327,-1.7449,-2.0204;3.3253,-.1671,1.0688;2.6426,1.1517,.1333;4.3834,.7933,-1.6403;5.0644,-.5267,-.7057;.3005,.7315,-2.0791;-.4062,.0149,2.0995;4.912,2.4001,.2335;6.37,1.5776,-.3336;5.5981,1.0713,1.1735;-1.0816,2.757,-1.9644;-1.8018,2.0426,2.2025;-1.0919,-3.6212,1.1139;-4.2859,-1.7717,-.8207; 0.3082586 0.2598738 0.1636769 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= 1.05D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.53D-07 NBFU= 548 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.28929632624 -1261.28929633 1 1.256703129347e+03 -6.210524182691e+03 2.064045870132e+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. PT283.600S 2021-07-27T11:15:35.000 -101.56301 -14.41562 -14.34901 -14.33483 -14.31462 -10.26384 -10.25857 -10.25320 -10.24917 -10.23029 -10.22650 -10.21701 -10.20992 -10.20577 -10.20423 -10.20287 -10.20214 -10.18567 -10.18290 -10.16983 -9.47758 -7.24217 -7.23242 -7.23206 -1.09472 -0.94380 -0.92369 -0.91032 -0.88076 -0.85667 -0.83887 -0.80566 -0.78074 -0.75384 -0.74648 -0.70482 -0.66044 -0.64199 -0.63888 -0.61913 -0.61278 -0.60082 -0.56344 -0.55646 -0.51980 -0.50672 -0.49504 -0.48891 -0.48489 -0.47138 -0.45778 -0.45478 -0.44937 -0.44658 -0.43495 -0.43127 -0.42595 -0.41142 -0.40526 -0.38954 -0.38668 -0.38065 -0.37223 -0.36607 -0.35880 -0.35563 -0.34942 -0.34715 -0.34455 -0.33872 -0.32593 -0.30385 -0.29110 -0.28455 -0.28060 -0.26312 -0.04589 -0.04047 -0.02418 -0.01313 -0.00121 -0.00014 0.00237 0.00415 0.00722 0.01046 0.02000 0.02415 0.02870 0.03115 0.03410 0.03737 0.03769 0.04542 0.05421 0.05570 0.05744 0.06183 0.06569 0.06819 0.06972 0.07617 0.07755 0.08350 0.08609 0.09055 0.09268 0.09745 0.10019 0.10356 0.10916 0.11144 0.11463 0.12036 0.12232 0.12663 0.12934 0.13063 0.13314 0.13843 0.13996 0.14236 0.14622 0.14975 0.15501 0.15747 0.16026 0.16262 0.16828 0.17248 0.17411 0.17810 0.18042 0.18164 0.18536 0.19037 0.19539 0.19731 0.20073 0.20208 0.20409 0.20610 0.20777 0.21029 0.21422 0.21442 0.22046 0.22495 0.22725 0.23144 0.23638 0.23914 0.24050 0.24176 0.24286 0.24358 0.24561 0.25187 0.25736 0.25859 0.26236 0.26485 0.26834 0.27018 0.27357 0.27840 0.28031 0.28239 0.28413 0.28848 0.29650 0.29918 0.30252 0.30635 0.31007 0.31192 0.31565 0.31661 0.31910 0.33387 0.33649 0.33758 0.34136 0.35171 0.35470 0.36360 0.36615 0.37557 0.38687 0.39525 0.40295 0.40722 0.41100 0.42647 0.43397 0.43923 0.44289 0.45009 0.45355 0.45589 0.47050 0.47579 0.48257 0.48912 0.49257 0.50705 0.52333 0.52622 0.53543 0.54354 0.55508 0.55727 0.57232 0.58280 0.58568 0.59172 0.59596 0.60199 0.60584 0.60838 0.61406 0.61580 0.62594 0.62935 0.63628 0.64250 0.64838 0.65166 0.65537 0.65933 0.66632 0.66846 0.67717 0.68099 0.68224 0.68953 0.69514 0.70107 0.70675 0.72068 0.72492 0.72792 0.73271 0.73579 0.73884 0.73986 0.74715 0.75408 0.75987 0.76977 0.77552 0.78084 0.78661 0.79295 0.79630 0.81100 0.83248 0.83830 0.84310 0.85158 0.85710 0.86035 0.86202 0.86355 0.87106 0.87956 0.88382 0.89673 0.89781 0.90833 0.91023 0.92547 0.94011 0.94223 0.95401 0.95445 0.95956 0.96641 0.97518 0.98512 0.99567 1.00208 1.00857 1.01153 1.01849 1.02622 1.03544 1.04681 1.05378 1.06946 1.07871 1.08181 1.09952 1.10902 1.11869 1.14328 1.14895 1.16207 1.16919 1.17322 1.18542 1.19372 1.20725 1.23398 1.24457 1.25109 1.27639 1.28517 1.29252 1.29393 1.31314 1.32344 1.34095 1.34928 1.36077 1.36783 1.37468 1.39333 1.41329 1.43933 1.45094 1.46751 1.47892 1.48941 1.49987 1.51480 1.52020 1.52494 1.53510 1.54661 1.54924 1.56152 1.57261 1.57630 1.58419 1.59408 1.60940 1.61126 1.61845 1.62174 1.62931 1.63256 1.64808 1.65183 1.66654 1.67393 1.68585 1.69372 1.69925 1.70818 1.71489 1.72438 1.72937 1.73187 1.74458 1.74569 1.75679 1.76493 1.77176 1.77806 1.77990 1.79284 1.80080 1.80887 1.81422 1.84136 1.85546 1.85975 1.87071 1.89262 1.90485 1.91546 1.92175 1.93976 1.94522 1.96839 1.97495 1.98582 1.99502 2.00484 2.02212 2.03993 2.04392 2.06438 2.06831 2.08873 2.09382 2.10540 2.10860 2.12889 2.13098 2.15194 2.16395 2.19356 2.20794 2.21925 2.23040 2.24458 2.25854 2.27857 2.28761 2.29739 2.30523 2.30812 2.31837 2.33056 2.33849 2.34233 2.36946 2.37205 2.38982 2.39734 2.41698 2.42069 2.42502 2.44291 2.44726 2.46525 2.47194 2.51184 2.51717 2.52273 2.54841 2.55477 2.55554 2.56191 2.57255 2.59459 2.60500 2.61110 2.61954 2.62833 2.63146 2.65499 2.65856 2.67005 2.68461 2.69475 2.70206 2.71169 2.71554 2.72285 2.73234 2.73476 2.74480 2.75794 2.76755 2.77154 2.78332 2.79101 2.80460 2.81510 2.82318 2.83890 2.85096 2.86865 2.88090 2.89934 2.90550 2.91085 2.92155 2.92988 2.93659 2.94928 2.95821 2.97266 2.97404 2.99295 3.00894 3.03479 3.04456 3.07012 3.09137 3.11829 3.12471 3.14268 3.14852 3.17704 3.19984 3.21066 3.22657 3.27201 3.29526 3.40020 3.43833 3.44922 3.48912 3.52453 3.54982 3.56686 3.61191 3.66300 3.66967 3.68531 3.77281 3.78053 3.79992 3.80301 3.81078 3.82179 3.85261 3.86179 3.88769 3.94741 3.97601 3.99574 4.02381 4.04685 4.06203 4.09603 4.13006 4.14368 4.15043 4.19172 4.25689 4.30989 4.38145 4.46606 4.64530 4.67004 4.80474 4.83257 5.09183 5.43037 9.77981 23.57228 23.77239 23.84309 23.86113 23.88199 23.91256 23.93539 23.94106 23.94160 23.95532 23.96259 24.04589 24.08511 24.16535 24.37597 25.84502 26.12054 26.63262 35.47645 35.53271 35.68005 35.89730 215.77219 1-A. Mulliken charges: 1 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 Cl N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.427635 0.009307 -0.007937 -0.129048 -0.229075 1.171531 -0.013485 -0.709014 -0.589037 1.279298 -0.262818 -0.402810 -0.735783 -0.821598 -0.605902 -0.660652 -0.707381 -0.034951 0.561774 -0.106444 0.149126 0.157729 0.191113 0.185063 0.158903 0.164303 0.138381 0.139816 0.111870 0.152121 0.137534 0.142051 0.139370 0.148976 0.153301 0.158972 0.137762 -0.00000 3.6888 0.7211 -3.2974 5.0000 -131.8465 -135.7810 -130.4464 -4.8576 -4.7787 7.4580 0.8448 -3.0897 2.2449 -4.8576 -4.7787 7.4580 19.8487 -1.7328 -20.3098 29.2391 27.8912 -20.0226 -9.0078 32.7347 -28.5845 1.5113 -4707.8791 -3708.3984 -868.1285 -98.8624 55.0004 -108.3277 45.8855 -53.2056 50.6010 -1551.7023 -977.3378 -776.8538 62.6972 -2.1186 -14.7113 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES03 PAULAPLA 2021-07-27T00:00:00.000 0 Wavefunction myclobutanil CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.2892963 RMSD=3.535e-09 Dipole=1.3709938,0.5030239,-1.3179439 Quadrupole=1.6253466,-3.2740007,1.648654,-2.9410386,-4.381294,4.975373 PG=C01 [X(C15H17Cl1N4)] 0 -3.0273201024 3.5108818268 0.1775487205 0 -0.7177399581 -2.5007690894 -0.5753821454 0 -1.832209088 -2.0558457415 -1.2175788547 0 -2.3967704535 -3.3596811584 0.5446904342 0 1.7508156436 -1.9244919458 2.2144721083 0 1.1656623422 -0.8821121381 -0.1203686872 0 2.5016341959 -0.404007882 -0.7651837892 0 0.5964491836 -2.0533112491 -0.9907682477 0 3.2000204242 0.7284397622 -0.0094550943 0 0.1304896142 0.2437559391 -0.0093504183 0 4.49792706 1.1729811072 -0.6918895148 0 1.4821686094 -1.4408391423 1.20298119 0 -0.213999569 0.97243288 -1.1519506006 0 -0.5192965992 0.536455251 1.1892696594 0 5.1994678801 2.3068345643 0.0606174298 0 -1.1749778598 1.9742379607 -1.1023117751 0 -1.4874745308 1.5368694769 1.2559144471 0 -1.0822011623 -3.2723242475 0.4774792497 0 -1.8067771217 2.2490795967 0.1074461767 0 -2.8063382719 -2.6000444897 -0.5101474987 0 2.2830269074 -0.0842782678 -1.7885360549 0 3.1724860421 -1.2664333748 -0.8446908891 0 1.2891720682 -2.8966955927 -0.9675719016 0 0.4969974487 -1.7115973227 -2.019732221 0 3.4198451752 0.4046664413 1.0140654907 0 2.5198270062 1.5825505949 0.0743835459 0 4.2767676207 1.4942202133 -1.7171777268 0 5.1753158607 0.3148695709 -0.7783680436 0 0.2550156594 0.7579150042 -2.1045450338 0 -0.2795739231 -0.0164892653 2.0892904436 0 4.5542316934 3.1876694496 0.1342587227 0 6.1213754928 2.6090918445 -0.442977417 0 5.4593487715 2.0005208357 1.078471109 0 -1.439751441 2.5301611288 -1.9922432954 0 -1.9881770519 1.7556504765 2.1900370497 0 -0.3690567639 -3.7270414165 1.1476371194 0 -3.84407852 -2.4495094234 -0.7649388012 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=checkguess=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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0273,3.5109,.1775;-.7177,-2.5008,-.5754;-1.8322,-2.0558,-1.2176;-2.3968,-3.3597,.5447;1.7508,-1.9245,2.2145;1.1657,-.8821,-.1204;2.5016,-.404,-.7652;.5964,-2.0533,-.9908;3.2,.7284,-.0095;.1305,.2438,-.0094;4.4979,1.173,-.6919;1.4822,-1.4408,1.203;-.214,.9724,-1.152;-.5193,.5365,1.1893;5.1995,2.3068,.0606;-1.175,1.9742,-1.1023;-1.4875,1.5369,1.2559;-1.0822,-3.2723,.4775;-1.8068,2.2491,.1074;-2.8063,-2.6,-.5101;2.283,-.0843,-1.7885;3.1725,-1.2664,-.8447;1.2892,-2.8967,-.9676;.497,-1.7116,-2.0197;3.4198,.4047,1.0141;2.5198,1.5826,.0744;4.2768,1.4942,-1.7172;5.1753,.3149,-.7784;.255,.7579,-2.1045;-.2796,-.0165,2.0893;4.5542,3.1877,.1343;6.1214,2.6091,-.443;5.4593,2.0005,1.0785;-1.4398,2.5302,-1.9922;-1.9882,1.7556,2.19;-.3691,-3.727,1.1476;-3.8441,-2.4495,-.7649; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF1/opt-b3 #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 CONF1 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 1628.5274186869 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 -0.0415318020 0.000000 6.483904 0.000000 5.862007 1.361034 0.000000 6.909198 2.193499 2.263694 0.000000 7.518173 3.769502 4.963295 4.695786 0.000000 6.080152 2.524736 3.401287 4.389941 2.623060 0.000000 6.839915 3.846661 4.659981 5.869084 3.428403 1.558586 0.000000 6.742174 1.449088 2.439227 3.608822 3.409211 1.566303 2.529984 0.000000 6.823249 5.108513 5.876661 6.952976 3.752878 2.597074 1.530133 3.934425 0.000000 4.547615 2.927850 3.255790 4.436075 3.503162 1.533456 2.571616 2.541027 3.107561 0.000000 7.927865 6.380689 7.125468 8.343321 5.058448 3.956518 2.545084 5.071471 1.532284 4.517060 0.000000 6.775437 3.020865 4.149993 4.377382 1.152912 1.470920 2.447040 2.443800 3.021057 2.476821 4.417849 0.000000 4.015727 3.556588 3.434149 5.139094 4.856488 2.531198 3.069014 3.136548 3.608374 1.398277 4.738579 3.774463 0.000000 4.020071 3.518253 3.773153 4.372673 3.501530 2.562532 3.718922 3.564315 3.912431 1.394484 5.395967 2.813493 2.400957 0.000000 8.315254 7.650549 8.373246 9.489287 5.868255 5.145262 3.912662 6.426824 2.548339 5.473183 1.531029 5.400775 5.705837 6.091992 0.000000 2.725892 4.529063 4.084950 5.714550 5.895881 3.821197 4.391718 4.401312 4.678350 2.427628 5.743893 4.902811 1.389085 2.783610 6.488188 0.000000 2.725935 4.499852 4.375456 5.030792 4.835947 3.845096 4.874919 4.720140 4.922126 2.427106 6.304870 4.205750 2.781751 1.393786 6.836430 2.418714 0.000000 7.062955 1.355229 2.217105 1.319182 3.586054 3.335180 4.755557 2.541576 5.880531 3.751059 7.229522 3.233679 4.628907 3.915394 8.411905 5.480033 4.888615 0.000000 1.756925 4.920703 4.504300 5.656631 5.874923 4.323385 5.134468 5.048974 5.233931 2.790693 6.445636 5.062891 2.398509 2.400215 7.006640 1.392201 1.388588 5.581025 0.000000 6.153469 2.091974 1.321189 1.362893 5.352343 4.345113 5.749973 3.479781 6.885190 4.118611 8.223202 4.761287 4.460350 4.237477 9.407240 4.892449 4.687476 2.097621 4.989444 0.000000 6.707492 4.039279 4.598721 6.170309 4.437760 2.160515 1.094197 2.712576 2.160212 2.811854 2.772926 3.380948 2.785143 4.135898 4.200288 4.082424 5.110135 5.159770 5.076003 5.819364 0.000000 7.893371 4.090229 5.080275 6.109721 3.436956 2.167876 1.095510 2.697495 2.162844 3.497457 2.780447 2.660931 4.071267 4.584393 4.206719 5.428514 5.829775 4.886112 6.169154 6.134882 1.754842 0.000000 7.810279 2.082851 3.242307 4.010918 3.359122 2.188962 2.779302 1.091650 4.208436 3.481834 5.189834 2.620700 4.154958 4.439487 6.589713 5.460420 5.684202 2.802263 6.100784 4.131639 3.093771 2.493938 0.000000 6.672567 2.045611 2.487400 4.203134 4.421071 2.177783 2.702268 1.088773 4.159487 2.828316 5.107974 3.380792 2.909051 4.047751 6.526015 4.150005 5.022004 3.341527 5.051656 3.739012 2.427245 2.955864 1.771734 0.000000 7.205156 5.299765 6.214373 6.944325 3.106705 2.832681 2.159350 4.246478 1.095786 3.448642 2.159363 2.682568 4.268350 3.945238 2.773872 5.296698 5.042039 5.837517 5.616173 7.079327 3.063658 2.511720 4.400642 4.714397 0.000000 5.873665 5.251432 5.817844 6.987115 4.179797 2.818910 2.156761 4.248932 1.095079 2.740131 2.160510 3.389890 3.057768 3.401993 2.775834 3.897386 4.178106 6.058622 4.377769 6.797339 2.510948 3.063882 4.760654 4.396427 1.755120 0.000000 7.810673 6.496826 7.083231 8.556431 5.790155 4.227970 2.767790 5.163080 2.159194 4.655315 1.096960 4.995166 4.556175 5.689199 2.161544 5.507268 6.485953 7.500334 6.395982 8.269844 2.543964 3.098690 5.363560 4.965427 3.062864 2.510843 0.000000 8.855027 6.534304 7.410709 8.519935 5.069421 4.235924 2.768670 5.159401 2.159643 5.103598 1.096672 4.543962 5.442120 6.029039 2.161575 6.571505 7.072790 7.321313 7.299004 8.501498 3.089514 2.552694 5.045004 5.247306 2.510490 3.063629 1.754885 0.000000 4.853917 3.728755 3.613927 5.568215 5.299682 2.730553 2.862036 3.043036 3.614322 2.160950 4.491122 4.156940 1.083249 3.390843 5.615575 2.128096 3.864677 4.969691 3.371567 4.815588 2.218554 3.767871 3.964639 2.482789 4.457203 3.249173 4.106907 5.115114 0.000000 4.862840 3.669348 4.183902 4.247969 2.789019 2.778598 4.004162 3.795105 4.131250 2.154106 5.654584 2.432705 3.389382 1.083168 6.287547 3.866661 2.136928 3.720565 3.375331 4.451559 4.648554 4.699715 4.483409 4.512263 3.875459 3.801766 6.126311 6.171636 4.298109 0.000000 7.588562 7.788171 8.373084 9.557860 6.190365 5.301920 4.233474 6.663153 2.811112 5.315707 2.178224 5.657104 5.412729 5.820883 1.094360 5.985429 6.362819 8.580134 6.429938 9.385674 4.422799 4.765144 6.992435 6.715924 3.131453 2.592064 2.524396 3.077598 5.422104 6.120005 0.000000 9.213952 8.538250 9.253170 10.447993 6.834999 6.070558 4.720711 7.250027 3.501301 6.455506 2.181732 6.374430 6.581662 7.145529 1.093106 7.353539 7.869593 9.345042 7.955387 10.336522 4.878288 4.886412 7.344323 7.265545 3.778986 3.780556 2.503818 2.504191 6.371957 7.367375 1.767454 0.000000 8.666972 7.820055 8.654061 9.525508 5.518101 5.308722 4.234253 6.660563 2.811821 5.715446 2.177919 5.260839 6.182122 6.156295 1.094254 6.983609 6.964540 8.423536 7.334934 9.592210 4.759741 4.427334 6.749770 6.928464 2.590458 3.134275 3.077416 2.523875 6.225813 6.166467 1.766379 1.767327 0.000000 2.861850 5.276273 4.667503 6.483993 6.907974 4.683557 5.064538 5.114419 5.357717 3.409570 6.228072 5.875025 2.152923 3.865763 6.952938 1.082189 3.396974 6.316345 2.149979 5.512094 4.553665 6.083070 6.160174 4.663075 6.096827 4.565871 5.816135 7.080969 2.454731 4.948773 6.393916 7.718620 7.570164 0.000000 2.865443 5.232462 5.115044 5.388945 5.246343 4.716192 5.792742 5.595177 5.728029 3.407621 7.121415 4.820283 3.863938 2.155361 7.516680 3.398328 1.082198 5.388337 2.147921 5.189650 6.120259 6.706341 6.508136 5.993334 5.696909 4.982776 7.388112 7.886882 4.946799 2.463728 7.005713 8.568895 7.534002 4.288602 0.000000 7.771420 2.143390 3.244681 2.147119 2.980131 3.472294 4.789812 2.882074 5.824816 4.165981 7.147140 2.942247 5.234234 4.266346 8.282375 6.181939 5.382503 1.079099 6.234024 3.155743 5.378139 4.750420 2.813060 3.852829 5.607551 6.139160 7.553305 7.126472 5.575033 3.829219 8.548622 9.208819 8.171907 7.082219 5.811029 0.000000 6.089470 3.132499 2.099398 2.153658 6.360454 5.288640 6.667244 4.463884 7.764628 4.860225 9.094879 5.767065 5.003693 4.877406 10.251345 5.177592 5.052588 3.138247 5.195035 1.079113 6.647066 7.116053 5.156675 4.578642 8.004734 7.580321 9.077880 9.433528 5.374448 5.174157 10.154701 11.180491 10.476387 5.664290 5.464396 4.167231 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5135,3.9641,.1995;-1.213,-2.3377,-.5984;-2.2313,-1.7095,-1.2472;-3.0241,-2.9199,.4937;1.2817,-2.2019,2.2242;.9047,-1.055,-.1045;2.309,-.7966,-.7294;.1618,-2.1082,-.9945;3.1743,.1983,.0468;.0671,.2245,.0085;4.536,.4302,-.6165;1.1087,-1.6709,1.2156;-.1388,1.011,-1.1292;-.5407,.6084,1.2034;5.4048,1.426,.1566;-.9228,2.1565,-1.0782;-1.3322,1.7536,1.2713;-1.7123,-3.0491,.4415;-1.5159,2.5197,.1278;-3.2903,-2.0931,-.5566;2.1586,-.4354,-1.7512;2.8301,-1.7567,-.8117;.7064,-3.0542,-.9736;.1327,-1.7449,-2.0204;3.3253,-.1671,1.0688;2.6426,1.1517,.1333;4.3834,.7933,-1.6403;5.0644,-.5267,-.7057;.3005,.7315,-2.0791;-.4062,.0149,2.0995;4.912,2.4001,.2335;6.37,1.5776,-.3336;5.5981,1.0713,1.1735;-1.0816,2.757,-1.9644;-1.8018,2.0426,2.2025;-1.0919,-3.6212,1.1139;-4.2859,-1.7717,-.8207; 0.3082586 0.2598738 0.1636769 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= 1.05D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.53D-07 NBFU= 548 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.28929632625 -1261.28929633 1 1.256703129347e+03 -6.210524182691e+03 2.064045870132e+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 5.0633 244.87 0.0038 0.000 74 77 -0.21401 74 78 -0.21950 75 77 0.16957 75 78 0.10702 76 77 0.45199 76 78 -0.38581 -1261.10322404 2 Singlet-A 5.5243 224.43 0.1201 0.000 74 78 -0.10583 75 77 -0.30509 76 77 0.45262 76 78 0.41531 3 Singlet-A 5.7361 216.15 0.0366 0.000 74 77 0.35539 74 78 -0.11253 75 77 0.55374 76 78 0.20265 4 Singlet-A 5.8422 212.22 0.0020 0.000 73 79 0.18751 74 77 0.11849 74 78 0.20316 75 78 0.34568 76 79 0.49163 5 Singlet-A 5.8700 211.22 0.0071 0.000 73 79 -0.14372 74 78 0.19831 75 78 0.52692 76 79 -0.35773 6 Singlet-A 5.9434 208.61 0.0025 0.000 73 77 0.37102 73 79 0.36933 73 80 -0.16878 74 77 0.14239 74 79 0.16690 76 79 -0.30113 76 80 -0.13096 7 Singlet-A 6.0461 205.07 0.0088 0.000 73 77 0.33969 73 79 -0.12983 74 77 0.15993 76 80 0.48000 76 81 -0.12665 76 82 -0.21571 76 84 0.12589 8 Singlet-A 6.0768 204.03 0.0144 0.000 73 77 0.36230 73 79 -0.31986 73 80 0.15773 74 77 0.15950 74 79 -0.14543 76 79 0.11506 76 80 -0.30247 76 82 0.16798 9 Singlet-A 6.1640 201.14 0.0089 0.000 73 78 0.62841 74 78 0.29037 10 Singlet-A 6.3010 196.77 0.0077 0.000 74 78 -0.10251 75 79 -0.18314 76 80 0.32657 76 81 0.25049 76 82 0.33555 76 83 0.10810 76 84 -0.25866 76 85 0.13713 76 86 -0.10708 PT17435.700S 2021-07-27T11:33:46.000 -101.56301 -14.41562 -14.34901 -14.33483 -14.31462 -10.26384 -10.25857 -10.25320 -10.24917 -10.23029 -10.22650 -10.21701 -10.20992 -10.20577 -10.20423 -10.20287 -10.20214 -10.18567 -10.18290 -10.16983 -9.47758 -7.24217 -7.23242 -7.23206 -1.09472 -0.94380 -0.92369 -0.91032 -0.88076 -0.85667 -0.83887 -0.80566 -0.78074 -0.75384 -0.74648 -0.70482 -0.66044 -0.64199 -0.63888 -0.61913 -0.61278 -0.60082 -0.56344 -0.55646 -0.51980 -0.50672 -0.49504 -0.48891 -0.48489 -0.47138 -0.45778 -0.45478 -0.44937 -0.44658 -0.43495 -0.43127 -0.42595 -0.41142 -0.40526 -0.38954 -0.38668 -0.38065 -0.37223 -0.36607 -0.35880 -0.35563 -0.34942 -0.34715 -0.34455 -0.33872 -0.32593 -0.30385 -0.29110 -0.28455 -0.28060 -0.26312 -0.04589 -0.04047 -0.02418 -0.01313 -0.00121 -0.00014 0.00237 0.00415 0.00722 0.01046 0.02000 0.02415 0.02870 0.03115 0.03410 0.03737 0.03769 0.04542 0.05421 0.05570 0.05744 0.06183 0.06569 0.06819 0.06972 0.07617 0.07755 0.08350 0.08609 0.09055 0.09268 0.09745 0.10019 0.10356 0.10916 0.11144 0.11463 0.12036 0.12232 0.12663 0.12934 0.13063 0.13314 0.13843 0.13996 0.14236 0.14622 0.14975 0.15501 0.15747 0.16026 0.16262 0.16828 0.17248 0.17411 0.17810 0.18042 0.18164 0.18536 0.19037 0.19539 0.19731 0.20073 0.20208 0.20409 0.20610 0.20777 0.21029 0.21422 0.21442 0.22046 0.22495 0.22725 0.23144 0.23638 0.23914 0.24050 0.24176 0.24286 0.24358 0.24561 0.25187 0.25736 0.25859 0.26236 0.26485 0.26834 0.27018 0.27357 0.27840 0.28031 0.28239 0.28413 0.28848 0.29650 0.29918 0.30252 0.30635 0.31007 0.31192 0.31565 0.31661 0.31910 0.33387 0.33649 0.33758 0.34136 0.35171 0.35470 0.36360 0.36615 0.37557 0.38687 0.39525 0.40295 0.40722 0.41100 0.42647 0.43397 0.43923 0.44289 0.45009 0.45355 0.45589 0.47050 0.47579 0.48257 0.48912 0.49257 0.50705 0.52333 0.52622 0.53543 0.54354 0.55508 0.55727 0.57232 0.58280 0.58568 0.59172 0.59596 0.60199 0.60584 0.60838 0.61406 0.61580 0.62594 0.62935 0.63628 0.64250 0.64838 0.65166 0.65537 0.65933 0.66632 0.66846 0.67717 0.68099 0.68224 0.68953 0.69514 0.70107 0.70675 0.72068 0.72492 0.72792 0.73271 0.73579 0.73884 0.73986 0.74715 0.75408 0.75987 0.76977 0.77552 0.78084 0.78661 0.79295 0.79630 0.81100 0.83248 0.83830 0.84310 0.85158 0.85710 0.86035 0.86202 0.86355 0.87106 0.87956 0.88382 0.89673 0.89781 0.90833 0.91023 0.92547 0.94011 0.94223 0.95401 0.95445 0.95956 0.96641 0.97518 0.98512 0.99567 1.00208 1.00857 1.01153 1.01849 1.02622 1.03544 1.04681 1.05378 1.06946 1.07871 1.08181 1.09952 1.10902 1.11869 1.14328 1.14895 1.16207 1.16919 1.17322 1.18542 1.19372 1.20725 1.23398 1.24457 1.25109 1.27639 1.28517 1.29252 1.29393 1.31314 1.32344 1.34095 1.34928 1.36077 1.36783 1.37468 1.39333 1.41329 1.43933 1.45094 1.46751 1.47892 1.48941 1.49987 1.51480 1.52020 1.52494 1.53510 1.54661 1.54924 1.56152 1.57261 1.57630 1.58419 1.59408 1.60940 1.61126 1.61845 1.62174 1.62931 1.63256 1.64808 1.65183 1.66654 1.67393 1.68585 1.69372 1.69925 1.70818 1.71489 1.72438 1.72937 1.73187 1.74458 1.74569 1.75679 1.76493 1.77176 1.77806 1.77990 1.79284 1.80080 1.80887 1.81422 1.84136 1.85546 1.85975 1.87071 1.89262 1.90485 1.91546 1.92175 1.93976 1.94522 1.96839 1.97495 1.98582 1.99502 2.00484 2.02212 2.03993 2.04392 2.06438 2.06831 2.08873 2.09382 2.10540 2.10860 2.12889 2.13098 2.15194 2.16395 2.19356 2.20794 2.21925 2.23040 2.24458 2.25854 2.27857 2.28761 2.29739 2.30523 2.30812 2.31837 2.33056 2.33849 2.34233 2.36946 2.37205 2.38982 2.39734 2.41698 2.42069 2.42502 2.44291 2.44726 2.46525 2.47194 2.51184 2.51717 2.52273 2.54841 2.55477 2.55554 2.56191 2.57255 2.59459 2.60500 2.61110 2.61954 2.62833 2.63146 2.65499 2.65856 2.67005 2.68461 2.69475 2.70206 2.71169 2.71554 2.72285 2.73234 2.73476 2.74480 2.75794 2.76755 2.77154 2.78332 2.79101 2.80460 2.81510 2.82318 2.83890 2.85096 2.86865 2.88090 2.89934 2.90550 2.91085 2.92155 2.92988 2.93659 2.94928 2.95821 2.97266 2.97404 2.99295 3.00894 3.03479 3.04456 3.07012 3.09137 3.11829 3.12471 3.14268 3.14852 3.17704 3.19984 3.21066 3.22657 3.27201 3.29526 3.40020 3.43833 3.44922 3.48912 3.52453 3.54982 3.56686 3.61191 3.66300 3.66967 3.68531 3.77281 3.78053 3.79992 3.80301 3.81078 3.82179 3.85261 3.86179 3.88769 3.94741 3.97601 3.99574 4.02381 4.04685 4.06203 4.09603 4.13006 4.14368 4.15043 4.19172 4.25689 4.30989 4.38145 4.46606 4.64530 4.67004 4.80474 4.83257 5.09183 5.43037 9.77981 23.57228 23.77239 23.84309 23.86113 23.88199 23.91256 23.93539 23.94106 23.94160 23.95532 23.96259 24.04589 24.08511 24.16535 24.37597 25.84502 26.12054 26.63262 35.47645 35.53271 35.68005 35.89730 215.77219 1-A. Mulliken charges: 1 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 Cl N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.427635 0.009307 -0.007937 -0.129048 -0.229075 1.171531 -0.013485 -0.709014 -0.589037 1.279298 -0.262818 -0.402810 -0.735783 -0.821598 -0.605902 -0.660652 -0.707381 -0.034951 0.561774 -0.106444 0.149126 0.157729 0.191113 0.185063 0.158903 0.164303 0.138381 0.139816 0.111870 0.152121 0.137534 0.142051 0.139370 0.148976 0.153301 0.158972 0.137762 -0.00000 3.6888 0.7211 -3.2974 5.0000 -131.8465 -135.7810 -130.4464 -4.8576 -4.7787 7.4580 0.8448 -3.0897 2.2449 -4.8576 -4.7787 7.4580 19.8487 -1.7328 -20.3098 29.2391 27.8912 -20.0226 -9.0078 32.7347 -28.5845 1.5113 -4707.8791 -3708.3984 -868.1285 -98.8624 55.0004 -108.3277 45.8855 -53.2056 50.6010 -1551.7023 -977.3378 -776.8538 62.6972 -2.1186 -14.7113 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES03 PAULAPLA 2021-07-27T00:00:00.000 0 Electronic spectrum myclobutanilCONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.2892963 RMSD=4.134e-09 PG=C01 [X(C15H17Cl1N4)] 0 -3.0273201024 3.5108818268 0.1775487205 0 -0.7177399581 -2.5007690894 -0.5753821454 0 -1.832209088 -2.0558457415 -1.2175788547 0 -2.3967704535 -3.3596811584 0.5446904342 0 1.7508156436 -1.9244919458 2.2144721083 0 1.1656623422 -0.8821121381 -0.1203686872 0 2.5016341959 -0.404007882 -0.7651837892 0 0.5964491836 -2.0533112491 -0.9907682477 0 3.2000204242 0.7284397622 -0.0094550943 0 0.1304896142 0.2437559391 -0.0093504183 0 4.49792706 1.1729811072 -0.6918895148 0 1.4821686094 -1.4408391423 1.20298119 0 -0.213999569 0.97243288 -1.1519506006 0 -0.5192965992 0.536455251 1.1892696594 0 5.1994678801 2.3068345643 0.0606174298 0 -1.1749778598 1.9742379607 -1.1023117751 0 -1.4874745308 1.5368694769 1.2559144471 0 -1.0822011623 -3.2723242475 0.4774792497 0 -1.8067771217 2.2490795967 0.1074461767 0 -2.8063382719 -2.6000444897 -0.5101474987 0 2.2830269074 -0.0842782678 -1.7885360549 0 3.1724860421 -1.2664333748 -0.8446908891 0 1.2891720682 -2.8966955927 -0.9675719016 0 0.4969974487 -1.7115973227 -2.019732221 0 3.4198451752 0.4046664413 1.0140654907 0 2.5198270062 1.5825505949 0.0743835459 0 4.2767676207 1.4942202133 -1.7171777268 0 5.1753158607 0.3148695709 -0.7783680436 0 0.2550156594 0.7579150042 -2.1045450338 0 -0.2795739231 -0.0164892653 2.0892904436 0 4.5542316934 3.1876694496 0.1342587227 0 6.1213754928 2.6090918445 -0.442977417 0 5.4593487715 2.0005208357 1.078471109 0 -1.439751441 2.5301611288 -1.9922432954 0 -1.9881770519 1.7556504765 2.1900370497 0 -0.3690567639 -3.7270414165 1.1476371194 0 -3.84407852 -2.4495094234 -0.7649388012 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=checkguess=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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0273,3.5109,.1775;-.7177,-2.5008,-.5754;-1.8322,-2.0558,-1.2176;-2.3968,-3.3597,.5447;1.7508,-1.9245,2.2145;1.1657,-.8821,-.1204;2.5016,-.404,-.7652;.5964,-2.0533,-.9908;3.2,.7284,-.0095;.1305,.2438,-.0094;4.4979,1.173,-.6919;1.4822,-1.4408,1.203;-.214,.9724,-1.152;-.5193,.5365,1.1893;5.1995,2.3068,.0606;-1.175,1.9742,-1.1023;-1.4875,1.5369,1.2559;-1.0822,-3.2723,.4775;-1.8068,2.2491,.1074;-2.8063,-2.6,-.5101;2.283,-.0843,-1.7885;3.1725,-1.2664,-.8447;1.2892,-2.8967,-.9676;.497,-1.7116,-2.0197;3.4198,.4047,1.0141;2.5198,1.5826,.0744;4.2768,1.4942,-1.7172;5.1753,.3149,-.7784;.255,.7579,-2.1045;-.2796,-.0165,2.0893;4.5542,3.1877,.1343;6.1214,2.6091,-.443;5.4593,2.0005,1.0785;-1.4398,2.5302,-1.9922;-1.9882,1.7556,2.19;-.3691,-3.727,1.1476;-3.8441,-2.4495,-.7649; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF1/opt-b3 #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 CONF1 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 1628.5274186869 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 -0.0415318020 0.000000 6.483904 0.000000 5.862007 1.361034 0.000000 6.909198 2.193499 2.263694 0.000000 7.518173 3.769502 4.963295 4.695786 0.000000 6.080152 2.524736 3.401287 4.389941 2.623060 0.000000 6.839915 3.846661 4.659981 5.869084 3.428403 1.558586 0.000000 6.742174 1.449088 2.439227 3.608822 3.409211 1.566303 2.529984 0.000000 6.823249 5.108513 5.876661 6.952976 3.752878 2.597074 1.530133 3.934425 0.000000 4.547615 2.927850 3.255790 4.436075 3.503162 1.533456 2.571616 2.541027 3.107561 0.000000 7.927865 6.380689 7.125468 8.343321 5.058448 3.956518 2.545084 5.071471 1.532284 4.517060 0.000000 6.775437 3.020865 4.149993 4.377382 1.152912 1.470920 2.447040 2.443800 3.021057 2.476821 4.417849 0.000000 4.015727 3.556588 3.434149 5.139094 4.856488 2.531198 3.069014 3.136548 3.608374 1.398277 4.738579 3.774463 0.000000 4.020071 3.518253 3.773153 4.372673 3.501530 2.562532 3.718922 3.564315 3.912431 1.394484 5.395967 2.813493 2.400957 0.000000 8.315254 7.650549 8.373246 9.489287 5.868255 5.145262 3.912662 6.426824 2.548339 5.473183 1.531029 5.400775 5.705837 6.091992 0.000000 2.725892 4.529063 4.084950 5.714550 5.895881 3.821197 4.391718 4.401312 4.678350 2.427628 5.743893 4.902811 1.389085 2.783610 6.488188 0.000000 2.725935 4.499852 4.375456 5.030792 4.835947 3.845096 4.874919 4.720140 4.922126 2.427106 6.304870 4.205750 2.781751 1.393786 6.836430 2.418714 0.000000 7.062955 1.355229 2.217105 1.319182 3.586054 3.335180 4.755557 2.541576 5.880531 3.751059 7.229522 3.233679 4.628907 3.915394 8.411905 5.480033 4.888615 0.000000 1.756925 4.920703 4.504300 5.656631 5.874923 4.323385 5.134468 5.048974 5.233931 2.790693 6.445636 5.062891 2.398509 2.400215 7.006640 1.392201 1.388588 5.581025 0.000000 6.153469 2.091974 1.321189 1.362893 5.352343 4.345113 5.749973 3.479781 6.885190 4.118611 8.223202 4.761287 4.460350 4.237477 9.407240 4.892449 4.687476 2.097621 4.989444 0.000000 6.707492 4.039279 4.598721 6.170309 4.437760 2.160515 1.094197 2.712576 2.160212 2.811854 2.772926 3.380948 2.785143 4.135898 4.200288 4.082424 5.110135 5.159770 5.076003 5.819364 0.000000 7.893371 4.090229 5.080275 6.109721 3.436956 2.167876 1.095510 2.697495 2.162844 3.497457 2.780447 2.660931 4.071267 4.584393 4.206719 5.428514 5.829775 4.886112 6.169154 6.134882 1.754842 0.000000 7.810279 2.082851 3.242307 4.010918 3.359122 2.188962 2.779302 1.091650 4.208436 3.481834 5.189834 2.620700 4.154958 4.439487 6.589713 5.460420 5.684202 2.802263 6.100784 4.131639 3.093771 2.493938 0.000000 6.672567 2.045611 2.487400 4.203134 4.421071 2.177783 2.702268 1.088773 4.159487 2.828316 5.107974 3.380792 2.909051 4.047751 6.526015 4.150005 5.022004 3.341527 5.051656 3.739012 2.427245 2.955864 1.771734 0.000000 7.205156 5.299765 6.214373 6.944325 3.106705 2.832681 2.159350 4.246478 1.095786 3.448642 2.159363 2.682568 4.268350 3.945238 2.773872 5.296698 5.042039 5.837517 5.616173 7.079327 3.063658 2.511720 4.400642 4.714397 0.000000 5.873665 5.251432 5.817844 6.987115 4.179797 2.818910 2.156761 4.248932 1.095079 2.740131 2.160510 3.389890 3.057768 3.401993 2.775834 3.897386 4.178106 6.058622 4.377769 6.797339 2.510948 3.063882 4.760654 4.396427 1.755120 0.000000 7.810673 6.496826 7.083231 8.556431 5.790155 4.227970 2.767790 5.163080 2.159194 4.655315 1.096960 4.995166 4.556175 5.689199 2.161544 5.507268 6.485953 7.500334 6.395982 8.269844 2.543964 3.098690 5.363560 4.965427 3.062864 2.510843 0.000000 8.855027 6.534304 7.410709 8.519935 5.069421 4.235924 2.768670 5.159401 2.159643 5.103598 1.096672 4.543962 5.442120 6.029039 2.161575 6.571505 7.072790 7.321313 7.299004 8.501498 3.089514 2.552694 5.045004 5.247306 2.510490 3.063629 1.754885 0.000000 4.853917 3.728755 3.613927 5.568215 5.299682 2.730553 2.862036 3.043036 3.614322 2.160950 4.491122 4.156940 1.083249 3.390843 5.615575 2.128096 3.864677 4.969691 3.371567 4.815588 2.218554 3.767871 3.964639 2.482789 4.457203 3.249173 4.106907 5.115114 0.000000 4.862840 3.669348 4.183902 4.247969 2.789019 2.778598 4.004162 3.795105 4.131250 2.154106 5.654584 2.432705 3.389382 1.083168 6.287547 3.866661 2.136928 3.720565 3.375331 4.451559 4.648554 4.699715 4.483409 4.512263 3.875459 3.801766 6.126311 6.171636 4.298109 0.000000 7.588562 7.788171 8.373084 9.557860 6.190365 5.301920 4.233474 6.663153 2.811112 5.315707 2.178224 5.657104 5.412729 5.820883 1.094360 5.985429 6.362819 8.580134 6.429938 9.385674 4.422799 4.765144 6.992435 6.715924 3.131453 2.592064 2.524396 3.077598 5.422104 6.120005 0.000000 9.213952 8.538250 9.253170 10.447993 6.834999 6.070558 4.720711 7.250027 3.501301 6.455506 2.181732 6.374430 6.581662 7.145529 1.093106 7.353539 7.869593 9.345042 7.955387 10.336522 4.878288 4.886412 7.344323 7.265545 3.778986 3.780556 2.503818 2.504191 6.371957 7.367375 1.767454 0.000000 8.666972 7.820055 8.654061 9.525508 5.518101 5.308722 4.234253 6.660563 2.811821 5.715446 2.177919 5.260839 6.182122 6.156295 1.094254 6.983609 6.964540 8.423536 7.334934 9.592210 4.759741 4.427334 6.749770 6.928464 2.590458 3.134275 3.077416 2.523875 6.225813 6.166467 1.766379 1.767327 0.000000 2.861850 5.276273 4.667503 6.483993 6.907974 4.683557 5.064538 5.114419 5.357717 3.409570 6.228072 5.875025 2.152923 3.865763 6.952938 1.082189 3.396974 6.316345 2.149979 5.512094 4.553665 6.083070 6.160174 4.663075 6.096827 4.565871 5.816135 7.080969 2.454731 4.948773 6.393916 7.718620 7.570164 0.000000 2.865443 5.232462 5.115044 5.388945 5.246343 4.716192 5.792742 5.595177 5.728029 3.407621 7.121415 4.820283 3.863938 2.155361 7.516680 3.398328 1.082198 5.388337 2.147921 5.189650 6.120259 6.706341 6.508136 5.993334 5.696909 4.982776 7.388112 7.886882 4.946799 2.463728 7.005713 8.568895 7.534002 4.288602 0.000000 7.771420 2.143390 3.244681 2.147119 2.980131 3.472294 4.789812 2.882074 5.824816 4.165981 7.147140 2.942247 5.234234 4.266346 8.282375 6.181939 5.382503 1.079099 6.234024 3.155743 5.378139 4.750420 2.813060 3.852829 5.607551 6.139160 7.553305 7.126472 5.575033 3.829219 8.548622 9.208819 8.171907 7.082219 5.811029 0.000000 6.089470 3.132499 2.099398 2.153658 6.360454 5.288640 6.667244 4.463884 7.764628 4.860225 9.094879 5.767065 5.003693 4.877406 10.251345 5.177592 5.052588 3.138247 5.195035 1.079113 6.647066 7.116053 5.156675 4.578642 8.004734 7.580321 9.077880 9.433528 5.374448 5.174157 10.154701 11.180491 10.476387 5.664290 5.464396 4.167231 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5135,3.9641,.1995;-1.213,-2.3377,-.5984;-2.2313,-1.7095,-1.2472;-3.0241,-2.9199,.4937;1.2817,-2.2019,2.2242;.9047,-1.055,-.1045;2.309,-.7966,-.7294;.1618,-2.1082,-.9945;3.1743,.1983,.0468;.0671,.2245,.0085;4.536,.4302,-.6165;1.1087,-1.6709,1.2156;-.1388,1.011,-1.1292;-.5407,.6084,1.2034;5.4048,1.426,.1566;-.9228,2.1565,-1.0782;-1.3322,1.7536,1.2713;-1.7123,-3.0491,.4415;-1.5159,2.5197,.1278;-3.2903,-2.0931,-.5566;2.1586,-.4354,-1.7512;2.8301,-1.7567,-.8117;.7064,-3.0542,-.9736;.1327,-1.7449,-2.0204;3.3253,-.1671,1.0688;2.6426,1.1517,.1333;4.3834,.7933,-1.6403;5.0644,-.5267,-.7057;.3005,.7315,-2.0791;-.4062,.0149,2.0995;4.912,2.4001,.2335;6.37,1.5776,-.3336;5.5981,1.0713,1.1735;-1.0816,2.757,-1.9644;-1.8018,2.0426,2.2025;-1.0919,-3.6212,1.1139;-4.2859,-1.7717,-.8207; 0.3082586 0.2598738 0.1636769 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= 2.04D-06 NBF= 941 NBsUse= 936 1.00D-06 EigRej= 9.98D-07 NBFU= 936 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1046 1045 1045 1045 1046 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.29383504445 -1261.34809224939 -0.054257204939 -1261.34800343521 0.000088814178 -1261.34835027156 -0.000346836350 -1261.34839884400 -0.000048572443 -1261.34840451205 -0.000005668051 -1261.34840595753 -0.000001445479 -1261.34840605637 -0.000000098841 -1261.34840606808 -0.000000011705 -1261.34840606848 -0.000000000397 -1261.34840606892 -0.000000000446 -1261.34840606878 0.000000000143 -1261.34840607 12 1.256447326345e+03 -6.210615821768e+03 2.064334202469e+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. PT15971.600S 2021-07-27T11:50:25.000 -101.56133 -14.41418 -14.34782 -14.33207 -14.31354 -10.26186 -10.25619 -10.25132 -10.24689 -10.22830 -10.22482 -10.21552 -10.20829 -10.20410 -10.20252 -10.20116 -10.20051 -10.18454 -10.18189 -10.16863 -9.47601 -7.23988 -7.23126 -7.23086 -1.09062 -0.94012 -0.92027 -0.90765 -0.87808 -0.85398 -0.83688 -0.80433 -0.77895 -0.75211 -0.74480 -0.70292 -0.65901 -0.63970 -0.63724 -0.61752 -0.61109 -0.59994 -0.56172 -0.55457 -0.51830 -0.50522 -0.49407 -0.48730 -0.48301 -0.46968 -0.45675 -0.45316 -0.44800 -0.44515 -0.43412 -0.42996 -0.42428 -0.41118 -0.40430 -0.38808 -0.38523 -0.37931 -0.37122 -0.36489 -0.35795 -0.35479 -0.34869 -0.34645 -0.34421 -0.33816 -0.32531 -0.30319 -0.29077 -0.28424 -0.27992 -0.26270 -0.04645 -0.04117 -0.02397 -0.01354 -0.00182 -0.00039 0.00219 0.00345 0.00654 0.01049 0.01893 0.02334 0.02800 0.03010 0.03350 0.03580 0.03638 0.04462 0.05305 0.05377 0.05601 0.06036 0.06433 0.06679 0.06808 0.07492 0.07618 0.08224 0.08458 0.08833 0.09224 0.09619 0.09858 0.10172 0.10702 0.11013 0.11173 0.11843 0.12043 0.12371 0.12660 0.12886 0.13248 0.13557 0.13946 0.14111 0.14207 0.14679 0.15256 0.15434 0.15642 0.15990 0.16518 0.16823 0.16974 0.17405 0.17549 0.17627 0.18085 0.18576 0.18812 0.19185 0.19586 0.19655 0.19888 0.20090 0.20260 0.20566 0.20647 0.21163 0.21413 0.21872 0.22060 0.22686 0.22883 0.23087 0.23397 0.23611 0.23768 0.24024 0.24236 0.24473 0.24956 0.25160 0.25355 0.25748 0.26026 0.26280 0.26508 0.26846 0.27129 0.27426 0.27543 0.28447 0.28548 0.28687 0.29058 0.29526 0.29769 0.30010 0.30297 0.30470 0.30817 0.31753 0.31960 0.32398 0.32611 0.32921 0.33318 0.33865 0.34086 0.34391 0.34635 0.35385 0.36140 0.36215 0.36694 0.37230 0.38100 0.38197 0.38286 0.38673 0.39163 0.39772 0.40652 0.40848 0.41299 0.41738 0.41830 0.42101 0.42972 0.43229 0.43566 0.44099 0.44461 0.45409 0.45598 0.45827 0.46337 0.46480 0.46840 0.47149 0.48030 0.48616 0.49216 0.49726 0.50177 0.50509 0.50630 0.51518 0.52222 0.52918 0.53111 0.53673 0.53910 0.54019 0.54780 0.54937 0.55185 0.55775 0.55823 0.56032 0.56284 0.56705 0.57171 0.57602 0.58091 0.58448 0.58867 0.59164 0.59406 0.59878 0.60075 0.60578 0.60748 0.61038 0.61426 0.61720 0.62578 0.62648 0.63278 0.63877 0.64215 0.64383 0.65113 0.65330 0.65668 0.66268 0.66488 0.67103 0.67771 0.68248 0.68504 0.68593 0.69316 0.70019 0.70132 0.71078 0.71514 0.71656 0.72323 0.72602 0.72767 0.73898 0.74192 0.75137 0.75227 0.75699 0.76324 0.77023 0.77116 0.77266 0.78150 0.78592 0.78876 0.79737 0.80246 0.80771 0.81191 0.81696 0.82113 0.83163 0.83824 0.84657 0.84700 0.85270 0.85961 0.86556 0.87038 0.88130 0.88292 0.88693 0.89691 0.89848 0.91465 0.91646 0.92145 0.92265 0.93826 0.94211 0.95042 0.95431 0.96441 0.96948 0.97052 0.97456 0.98289 0.98878 0.99386 1.00258 1.00820 1.01580 1.01959 1.02486 1.03745 1.04030 1.04981 1.05258 1.05581 1.06276 1.07163 1.07447 1.08324 1.08826 1.09172 1.09769 1.10437 1.10775 1.11444 1.12108 1.12536 1.13142 1.13490 1.14121 1.14621 1.14736 1.14995 1.15344 1.15405 1.16276 1.16731 1.17502 1.17711 1.18176 1.18529 1.19472 1.19633 1.20019 1.20736 1.21287 1.21729 1.22030 1.22349 1.22977 1.23948 1.24233 1.24390 1.25661 1.26328 1.26735 1.27106 1.27289 1.28002 1.28394 1.29203 1.29490 1.30227 1.30489 1.30733 1.31234 1.31925 1.32331 1.32746 1.33011 1.33457 1.33682 1.34445 1.34994 1.35820 1.36024 1.37589 1.37669 1.38751 1.38939 1.39899 1.40878 1.40950 1.41243 1.41702 1.42255 1.42725 1.43749 1.43953 1.44431 1.45784 1.46191 1.46615 1.47039 1.47365 1.48367 1.49416 1.50283 1.50870 1.51705 1.52283 1.52697 1.53382 1.54043 1.54907 1.55493 1.56589 1.56808 1.57924 1.58201 1.58869 1.60080 1.60998 1.62620 1.63533 1.63806 1.64763 1.65248 1.65767 1.66183 1.67403 1.67568 1.68500 1.68933 1.69396 1.70675 1.70915 1.71371 1.73374 1.74705 1.75606 1.77918 1.78685 1.78904 1.80672 1.81567 1.82279 1.83019 1.83716 1.85367 1.86088 1.86220 1.87255 1.88233 1.88391 1.89039 1.90067 1.91637 1.92224 1.92800 1.93595 1.94082 1.94998 1.95869 1.97012 1.97445 1.99652 2.00493 2.01435 2.01815 2.02491 2.03618 2.04205 2.04719 2.05457 2.06404 2.07519 2.08403 2.08557 2.09679 2.10650 2.12099 2.12658 2.14086 2.14781 2.15006 2.16114 2.17300 2.17981 2.18883 2.19264 2.20334 2.21230 2.22779 2.23755 2.24365 2.25397 2.26634 2.27988 2.28626 2.29708 2.32152 2.32344 2.33368 2.34488 2.35550 2.36082 2.37844 2.38404 2.40188 2.40290 2.40647 2.42597 2.43619 2.44869 2.45067 2.46853 2.47517 2.49584 2.49917 2.50852 2.52395 2.54666 2.55773 2.57328 2.59165 2.61787 2.63576 2.64352 2.65830 2.66507 2.69037 2.70269 2.71150 2.72456 2.72785 2.74305 2.75155 2.76522 2.76557 2.77190 2.79793 2.80997 2.81633 2.81870 2.82617 2.83416 2.84212 2.85727 2.86421 2.86633 2.87590 2.88258 2.88851 2.89389 2.89918 2.90261 2.91046 2.91390 2.91830 2.92870 2.93262 2.94136 2.94904 2.95658 2.97424 2.98239 2.98867 3.00398 3.01728 3.02072 3.02805 3.04133 3.06125 3.07112 3.07693 3.08352 3.09284 3.09544 3.10603 3.11887 3.13145 3.13655 3.14904 3.15183 3.15827 3.16365 3.16944 3.17993 3.18275 3.18804 3.19407 3.19973 3.21454 3.22330 3.22560 3.23031 3.25132 3.25514 3.25867 3.26497 3.27171 3.27778 3.28334 3.29305 3.30297 3.30621 3.30672 3.31664 3.32528 3.33447 3.34589 3.35276 3.36382 3.36985 3.37605 3.38870 3.39131 3.40392 3.40917 3.42803 3.43669 3.44622 3.45220 3.46268 3.46834 3.47663 3.49110 3.50803 3.51079 3.52997 3.53417 3.55476 3.56597 3.57401 3.58901 3.59783 3.59909 3.61131 3.61726 3.62971 3.64490 3.65368 3.65657 3.66290 3.66842 3.67412 3.68378 3.69019 3.71413 3.71718 3.73054 3.73881 3.75503 3.76159 3.76990 3.79340 3.81449 3.82995 3.83811 3.85138 3.86641 3.88021 3.88451 3.89038 3.90221 3.90808 3.92528 3.94990 3.97115 3.97551 3.99312 3.99531 4.01416 4.02514 4.03706 4.04656 4.06249 4.07303 4.07870 4.08834 4.10154 4.11005 4.14222 4.15233 4.16264 4.17212 4.17638 4.18260 4.19534 4.19842 4.21449 4.24700 4.25128 4.25702 4.26908 4.27458 4.27804 4.28393 4.30136 4.30865 4.31285 4.32161 4.33566 4.33934 4.34584 4.35130 4.36099 4.36231 4.37388 4.38588 4.39795 4.39995 4.40994 4.42023 4.43297 4.45685 4.46176 4.46807 4.47896 4.48706 4.49071 4.49708 4.51132 4.51866 4.52584 4.53502 4.54430 4.55546 4.56489 4.57032 4.57462 4.60236 4.60567 4.61589 4.62963 4.63833 4.64712 4.65254 4.66720 4.67907 4.68509 4.69503 4.70765 4.72394 4.75493 4.77026 4.79054 4.79630 4.83181 4.85893 4.86077 4.88060 4.88726 4.89605 4.91294 4.93443 4.94727 4.95282 4.97998 5.00171 5.02221 5.03417 5.12194 5.13791 5.15337 5.16785 5.17650 5.20189 5.24361 5.25994 5.27308 5.28935 5.31231 5.35165 5.36842 5.42955 5.43617 5.44221 5.46026 5.46552 5.51696 5.55768 5.60542 5.70895 5.72400 5.73574 5.78153 5.78662 5.79739 5.80461 5.84122 5.84558 5.85689 5.85894 5.86907 5.87825 5.94604 6.00294 6.06426 6.13352 6.16108 6.23738 6.31478 6.43028 6.57833 6.66598 7.08370 7.10316 7.12611 7.13643 7.15290 7.17023 7.17654 7.19121 7.19933 7.21287 7.22751 7.26026 7.26163 7.27326 7.28284 7.30980 7.32328 7.34056 7.35093 7.36328 7.36508 7.37078 7.38022 7.39470 7.40994 7.42298 7.43065 7.44525 7.46445 7.48510 7.50437 7.54681 7.56049 7.56591 7.61476 7.62600 7.63377 7.65115 7.72994 7.73614 7.75518 7.77286 7.81181 7.85029 7.86726 7.88131 7.89346 7.91459 7.93892 7.95392 7.96054 7.98014 7.98503 8.02038 8.05320 8.06785 8.09546 8.11249 8.17360 8.19910 8.22536 8.27059 8.28739 8.32250 8.35350 8.37433 8.38569 8.42367 8.44961 8.47705 8.66500 8.82302 8.89706 8.94559 9.37100 10.03968 10.19205 10.21465 10.23283 10.44865 10.49905 10.53385 10.55329 10.58040 10.67129 10.70190 10.78681 10.90409 10.90773 10.91282 10.99054 11.08976 11.21387 11.27765 11.47592 12.28480 23.99719 24.24745 24.36430 24.43520 24.48030 24.51546 24.64415 24.95468 24.95689 24.97875 25.14154 25.31580 25.35675 25.40428 25.78693 26.05589 27.00589 28.16749 36.16598 36.22013 36.33583 37.03587 216.05002 1-A. Mulliken charges: 1 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 Cl N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.362344 -0.230314 -0.566454 -0.895107 -1.256125 -0.554820 0.110953 0.359824 -0.695960 1.542142 -0.071272 0.870556 -0.274982 -0.175119 -0.598998 -0.600682 -0.674576 0.490560 0.415881 0.423192 0.163195 0.155359 0.179012 0.158185 0.174381 0.177296 0.144272 0.144401 0.134331 0.163474 0.152948 0.141842 0.153527 0.149360 0.152124 0.217584 0.182358 -0.00000 3.6208 0.7382 -3.2837 4.9434 -131.2976 -135.3720 -130.2851 -4.6061 -4.7549 7.4868 1.0206 -3.0538 2.0331 -4.6061 -4.7549 7.4868 18.8421 -1.9080 -20.2720 28.3321 27.1244 -19.7769 -9.1776 32.2939 -28.2022 1.7810 -4698.7624 -3697.4406 -868.2083 -97.7036 53.4151 -103.7876 46.1211 -52.5788 50.7463 -1546.4813 -975.1818 -774.8733 61.3956 -2.9709 -14.0565 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES03 PAULAPLA 2021-07-27T00:00:00.000 0 Single Point myclobutanil CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3484061 RMSD=4.214e-09 Dipole=1.3435537,0.5053347,-1.3122927 Quadrupole=1.6929469,-3.1833883,1.4904414,-2.74696,-4.3720221,4.9944563 PG=C01 [X(C15H17Cl1N4)] 0 -3.0273201024 3.5108818268 0.1775487205 0 -0.7177399581 -2.5007690894 -0.5753821454 0 -1.832209088 -2.0558457415 -1.2175788547 0 -2.3967704535 -3.3596811584 0.5446904342 0 1.7508156436 -1.9244919458 2.2144721083 0 1.1656623422 -0.8821121381 -0.1203686872 0 2.5016341959 -0.404007882 -0.7651837892 0 0.5964491836 -2.0533112491 -0.9907682477 0 3.2000204242 0.7284397622 -0.0094550943 0 0.1304896142 0.2437559391 -0.0093504183 0 4.49792706 1.1729811072 -0.6918895148 0 1.4821686094 -1.4408391423 1.20298119 0 -0.213999569 0.97243288 -1.1519506006 0 -0.5192965992 0.536455251 1.1892696594 0 5.1994678801 2.3068345643 0.0606174298 0 -1.1749778598 1.9742379607 -1.1023117751 0 -1.4874745308 1.5368694769 1.2559144471 0 -1.0822011623 -3.2723242475 0.4774792497 0 -1.8067771217 2.2490795967 0.1074461767 0 -2.8063382719 -2.6000444897 -0.5101474987 0 2.2830269074 -0.0842782678 -1.7885360549 0 3.1724860421 -1.2664333748 -0.8446908891 0 1.2891720682 -2.8966955927 -0.9675719016 0 0.4969974487 -1.7115973227 -2.019732221 0 3.4198451752 0.4046664413 1.0140654907 0 2.5198270062 1.5825505949 0.0743835459 0 4.2767676207 1.4942202133 -1.7171777268 0 5.1753158607 0.3148695709 -0.7783680436 0 0.2550156594 0.7579150042 -2.1045450338 0 -0.2795739231 -0.0164892653 2.0892904436 0 4.5542316934 3.1876694496 0.1342587227 0 6.1213754928 2.6090918445 -0.442977417 0 5.4593487715 2.0005208357 1.078471109 0 -1.439751441 2.5301611288 -1.9922432954 0 -1.9881770519 1.7556504765 2.1900370497 0 -0.3690567639 -3.7270414165 1.1476371194 0 -3.84407852 -2.4495094234 -0.7649388012