Gaussian 16 GINC-BATRES PAULAPLA Optimization etaconazole_RR CONF58 gas EM64L-G16RevC.01 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2744,-.4875,1.7374;3.0686,4.511,.0843;-1.547,-.1843,-.6426;-.5972,-.9994,1.223;-.4406,-2.7593,-.9816;-1.267,-2.9467,-2.0155;-1.516,-4.5878,-.5064;-.3217,-.4939,-.0499;-2.609,-.4967,.248;-1.8865,-.5601,1.5842;.377,-1.5839,-.8764;.5472,.7592,.0156;-3.7012,.5475,.1623;-4.3727,.6069,-1.2017;1.7113,.8388,.7787;.2004,1.88,-.7326;2.4874,1.9881,.8058;.9601,3.0365,-.7249;-.6087,-3.7449,-.0862;2.104,3.0827,.0521;-1.8872,-4.0537,-1.6905;-3.0194,-1.4817,-.0133;-1.8532,.4245,2.07;-2.3196,-1.2788,2.2796;1.333,-1.8488,-.4259;.5669,-1.2134,-1.8826;-4.4473,.3123,.9276;-3.2851,1.5243,.4259;-3.6639,.8714,-1.9851;-4.8122,-.3552,-1.468;-5.1711,1.3482,-1.2097;-.6932,1.8491,-1.3388;3.3818,2.0237,1.411;.6627,3.8907,-1.3163;-.052,-3.8039,.8358;-2.6298,-4.4984,-2.3341; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2523609/Gau-4291.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523609/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/gas/CONF58/opt-b3 #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 etaconazole_RR CONF58 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 2 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 -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 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7306 1.7237 1.3959 1.4208 1.397 1.4091 1.3368 1.4357 1.3422 1.3099 1.3078 1.3509 1.5361 1.5263 1.5203 1.5135 1.0986 1.0985 1.0898 1.0894 1.0889 1.3942 1.3916 1.5215 1.0943 1.094 1.0891 1.0907 1.0895 1.3871 1.3837 1.0802 1.3832 1.0806 1.3836 1.0807 1.0785 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.9467 107.5295 121.5665 109.6092 128.5858 102.665 102.5611 107.0997 109.1598 109.626 108.8596 111.7295 110.2838 101.8263 110.6252 109.1061 114.9287 110.4362 109.598 102.857 111.406 108.7587 111.4544 113.551 108.7176 111.1781 109.3254 108.0711 110.435 109.5811 108.1695 123.0761 119.7553 117.155 113.341 107.7089 109.1413 109.5401 110.4211 106.4219 111.5425 111.2409 110.8914 107.5042 107.8381 107.6433 122.0795 116.2412 121.6787 122.2335 119.0014 118.7649 119.3423 120.0887 120.5689 119.0098 120.4321 120.5581 110.2294 123.0819 126.6877 119.3695 120.0526 120.5777 114.9319 121.7556 123.3103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -0.2529 117.4523 -121.6482 19.085 141.6959 -97.6629 -20.8028 -138.704 99.2568 31.9053 -87.5957 152.5923 -175.3963 -0.552 93.2725 -144.5421 -27.0244 -80.5105 41.6749 159.1926 0.6151 -179.7279 174.9939 -5.3491 0.3312 -179.1441 -0.3787 179.9797 0.0224 179.4885 -57.9065 -179.4463 61.4932 58.6848 -62.855 178.0845 -178.4038 60.0564 -59.0041 167.1025 -14.2813 48.5365 -132.8472 -72.6805 105.9358 -30.5673 88.9001 -147.9099 -150.1837 -30.7163 92.4737 85.2116 -155.321 -32.131 63.7348 -174.9204 -59.7716 178.3433 -60.3118 54.8369 -56.613 64.7318 179.8806 -0.4032 179.2931 -179.0531 0.6432 -179.1608 0.9858 -0.4639 179.6826 -61.5488 58.4763 178.2401 178.1406 -61.8344 57.9294 61.2531 -178.7219 -58.9581 179.3475 -0.6536 -0.3657 179.6332 0.0074 -179.9158 179.8612 -0.062 -179.9546 -0.1182 0.0465 179.8829 -179.8716 0.2931 0.0515 -179.7838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 2021.4172109220 36 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= 568 RedAO= T EigKep= 2.07D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.68D-07 NBFU= 565 Berny optimization. local minimum Step number 13 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00342 0.00369 0.00457 0.00557 0.00601 0.00944 0.01185 0.01555 0.01841 0.02197 0.02249 0.02266 0.02283 0.02304 0.02304 0.02310 0.02582 0.02616 0.02858 0.03475 0.03672 0.04041 0.04453 0.04568 0.04809 0.04936 0.05185 0.05487 0.05596 0.05648 0.05848 0.06944 0.08351 0.08408 0.09268 0.09715 0.10654 0.10900 0.11177 0.12202 0.12727 0.14936 0.15481 0.15981 0.16000 0.16000 0.16001 0.16004 0.16018 0.16047 0.16537 0.18289 0.20786 0.21707 0.22050 0.22428 0.23509 0.24426 0.24620 0.24997 0.25007 0.25709 0.27094 0.28810 0.29046 0.30324 0.30971 0.32475 0.32970 0.33601 0.33872 0.34315 0.34391 0.34729 0.34766 0.34829 0.34869 0.34910 0.34924 0.35177 0.35881 0.35922 0.35990 0.36171 0.36326 0.38413 0.39503 0.40054 0.40719 0.43329 0.43606 0.45025 0.45865 0.47997 0.48318 0.48438 0.51223 0.52000 0.54147 0.55732 0.61059 0.66078 -3.92812112e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.32929 3.31599 2.67352 2.72675 2.69022 2.70314 2.56943 2.73797 2.55665 2.49845 2.49547 2.57750 2.92099 2.89676 2.87872 2.86757 2.07283 2.07337 2.05942 2.05722 2.05695 2.64921 2.64346 2.89308 2.07185 2.06994 2.06348 2.06692 2.06489 2.63310 2.62673 2.04321 2.62485 2.04285 2.62594 2.04463 2.03730 2.03952 1.90414 1.87890 2.12093 1.91082 2.24495 1.78871 1.79259 1.86561 1.90994 1.90832 1.89222 1.95311 1.93310 1.76741 1.91131 1.89530 2.02847 1.92561 1.92626 1.79565 1.92819 1.88455 1.94323 1.98781 1.91983 1.94164 1.90696 1.88105 1.91771 1.90287 1.91315 2.15696 2.07957 2.04650 1.96595 1.88255 1.89295 1.92236 1.92743 1.86944 1.93144 1.93675 1.93752 1.87890 1.89163 1.88566 2.13727 2.02291 2.12300 2.13303 2.06066 2.08947 2.07900 2.09787 2.10631 2.07297 2.10906 2.10115 1.92552 2.13920 2.21840 2.07931 2.09210 2.11177 2.00710 2.12378 2.15226 -0.15741 1.88827 -2.27479 0.46716 2.61860 -1.56006 -0.25079 -2.30812 1.83798 0.53117 -1.54470 2.63835 -3.03897 -0.00959 1.67503 -2.48782 -0.41013 -1.33102 0.78931 2.86700 0.00982 -3.11952 3.02893 -0.10041 0.00661 -3.12471 -0.00533 3.12332 -0.00099 3.13014 -1.01055 -3.12460 1.06157 1.01831 -1.09574 3.09043 -3.11565 1.05348 -1.04353 2.94561 -0.21555 0.88210 -2.27906 -1.23151 1.89052 -0.59856 1.46678 -2.63343 -2.66740 -0.60206 1.58091 1.40622 -2.81162 -0.62865 1.11339 -3.04459 -1.02547 3.10177 -1.05622 0.96290 -0.97218 1.15301 -3.11105 -0.00590 3.13754 -3.12827 0.01517 -3.13349 0.01636 -0.01023 3.13962 -1.04127 1.04346 3.14070 3.13943 -1.05902 1.03821 1.07810 -3.12036 -1.02312 3.13377 -0.00844 -0.00956 3.13141 -0.00027 -3.13899 3.13294 -0.00578 3.14121 -0.00158 0.00024 3.14063 -3.13642 0.00638 0.00231 -3.13807 0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00003 -0.00003 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00004 0.00000 0.00001 -0.00000 0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00043 -0.00045 -0.00044 0.00027 0.00025 0.00025 0.00042 0.00042 0.00043 -0.00024 -0.00028 -0.00028 0.00005 0.00001 -0.00003 -0.00006 -0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00003 -0.00005 -0.00003 0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00004 0.00007 0.00003 0.00004 0.00007 0.00003 0.00002 0.00005 0.00001 0.00004 0.00003 0.00002 0.00001 0.00005 0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00004 -0.00000 0.00000 0.00001 0.00007 0.00007 0.00007 0.00003 0.00004 0.00004 0.00007 0.00007 0.00007 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00004 0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00004 -0.00007 -0.00002 0.00004 0.00005 0.00004 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00012 0.00022 -0.00005 -0.00004 -0.00010 -0.00017 -0.00016 -0.00022 -0.00040 -0.00009 -0.00030 0.00002 0.00002 -0.00014 0.00038 0.00005 -0.00025 -0.00009 -0.00018 -0.00017 -0.00014 -0.00020 -0.00019 -0.00015 -0.00022 -0.00021 -0.00017 -0.00011 -0.00010 -0.00008 -0.00008 -0.00006 -0.00005 -0.00003 -0.00000 -0.00004 -0.00003 -0.00001 -0.00004 -0.00004 -0.00001 -0.00005 0.00012 0.00013 0.00011 0.00011 0.00012 0.00010 0.00013 0.00014 0.00012 0.00004 0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00000 -0.00002 0.00016 0.00018 0.00017 0.00014 0.00016 0.00015 0.00016 0.00018 0.00017 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00004 0.00005 -0.00007 -0.00000 0.00004 0.00002 0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00000 0.00002 -0.00003 -0.00004 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00005 -0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00004 -0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00004 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00047 -0.00052 -0.00045 0.00032 0.00030 0.00029 0.00044 0.00044 0.00044 -0.00024 -0.00028 -0.00026 0.00018 0.00024 -0.00009 -0.00011 -0.00013 -0.00016 -0.00018 -0.00020 -0.00039 -0.00009 -0.00033 -0.00003 -0.00001 -0.00013 0.00035 0.00004 -0.00021 -0.00009 -0.00014 -0.00011 -0.00011 -0.00016 -0.00012 -0.00012 -0.00020 -0.00016 -0.00016 -0.00007 -0.00007 -0.00007 -0.00007 -0.00001 -0.00001 -0.00005 -0.00002 -0.00004 -0.00001 0.00002 -0.00000 -0.00004 -0.00001 -0.00003 0.00019 0.00020 0.00018 0.00014 0.00016 0.00014 0.00019 0.00021 0.00019 0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00019 0.00021 0.00020 0.00017 0.00018 0.00017 0.00018 0.00019 0.00018 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 3.32933 3.31604 2.67346 2.72675 2.69027 2.70316 2.56945 2.73795 2.55662 2.49843 2.49547 2.57750 2.92101 2.89673 2.87868 2.86758 2.07284 2.07337 2.05942 2.05722 2.05696 2.64918 2.64348 2.89308 2.07185 2.06994 2.06348 2.06692 2.06489 2.63310 2.62673 2.04321 2.62485 2.04284 2.62592 2.04463 2.03730 2.03953 1.90412 1.87892 2.12092 1.91081 2.24497 1.78872 1.79259 1.86562 1.90996 1.90833 1.89217 1.95309 1.93314 1.76738 1.91129 1.89530 2.02847 1.92564 1.92626 1.79567 1.92820 1.88454 1.94326 1.98779 1.91982 1.94161 1.90694 1.88107 1.91772 1.90291 1.91312 2.15697 2.07958 2.04648 1.96597 1.88257 1.89292 1.92236 1.92744 1.86943 1.93145 1.93675 1.93752 1.87890 1.89162 1.88565 2.13726 2.02289 2.12304 2.13304 2.06066 2.08946 2.07897 2.09789 2.10633 2.07296 2.10906 2.10116 1.92552 2.13921 2.21838 2.07930 2.09209 2.11180 2.00709 2.12379 2.15226 -0.15788 1.88775 -2.27524 0.46748 2.61890 -1.55977 -0.25035 -2.30767 1.83842 0.53094 -1.54498 2.63809 -3.03880 -0.00935 1.67495 -2.48792 -0.41026 -1.33118 0.78914 2.86680 0.00943 -3.11961 3.02860 -0.10044 0.00660 -3.12485 -0.00498 3.12335 -0.00121 3.13005 -1.01069 -3.12470 1.06146 1.01815 -1.09586 3.09031 -3.11585 1.05333 -1.04369 2.94554 -0.21562 0.88203 -2.27913 -1.23152 1.89051 -0.59861 1.46677 -2.63347 -2.66741 -0.60204 1.58091 1.40618 -2.81163 -0.62869 1.11358 -3.04439 -1.02528 3.10191 -1.05607 0.96304 -0.97199 1.15322 -3.11086 -0.00587 3.13755 -3.12825 0.01518 -3.13350 0.01633 -0.01024 3.13959 -1.04108 1.04366 3.14089 3.13960 -1.05884 1.03839 1.07828 -3.12016 -1.02294 3.13376 -0.00845 -0.00955 3.13143 -0.00026 -3.13898 3.13296 -0.00575 3.14121 -0.00160 0.00023 3.14061 -3.13642 0.00639 0.00231 -3.13807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001552 0.000405 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.936174e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7618 1.7547 1.4148 1.4429 1.4236 1.4304 1.3597 1.4489 1.3529 1.3221 1.3205 1.364 1.5457 1.5329 1.5234 1.5175 1.0969 1.0972 1.0898 1.0886 1.0885 1.4019 1.3989 1.531 1.0964 1.0954 1.0919 1.0938 1.0927 1.3934 1.39 1.0812 1.389 1.081 1.3896 1.082 1.0781 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.0992 107.653 121.5205 109.4819 128.626 102.4853 102.7076 106.8917 109.4317 109.3387 108.4162 111.905 110.7582 101.2653 109.5098 108.5925 116.2225 110.329 110.3667 102.8829 110.4772 107.9766 111.3391 113.8933 109.9984 111.2478 109.2607 107.7761 109.8767 109.0265 109.6152 123.5847 119.1505 117.2558 112.6406 107.8624 108.4579 110.1433 110.4336 107.1112 110.6631 110.9677 111.0115 107.6529 108.3822 108.0403 122.4566 115.9044 121.6389 122.2136 118.0669 119.7179 119.1182 120.1991 120.6827 118.7723 120.8404 120.3871 110.3239 122.5669 127.1049 119.1355 119.8687 120.9958 114.9982 121.6835 123.3155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -9.0187 108.1898 -130.336 26.7665 150.0346 -89.3851 -14.3691 -132.2453 105.3083 30.434 -88.5046 151.1664 -174.1203 -0.5494 95.9723 -142.5415 -23.4987 -76.262 45.2242 164.2669 0.5629 -178.7352 173.5449 -5.7532 0.3787 -179.0329 -0.3054 178.9529 -0.0569 179.3439 -57.9001 -179.0263 60.8234 58.3448 -62.7814 177.0683 -178.5137 60.3602 -59.7901 168.7708 -12.3502 50.5405 -130.5805 -70.5604 108.3187 -34.2952 84.0403 -150.8847 -152.8309 -34.4954 90.5796 80.5704 -161.0941 -36.0191 63.7928 -174.4423 -58.755 177.7181 -60.5171 55.1703 -55.702 66.0628 -178.2499 -0.3381 179.768 -179.2369 0.8693 -179.5356 0.9374 -0.5861 179.887 -59.6604 59.7857 179.9486 179.8762 -60.6777 59.4853 61.7705 -178.7833 -58.6204 179.5518 -0.4836 -0.5478 179.4168 -0.0153 -179.8507 179.504 -0.3314 179.9783 -0.0906 0.0139 179.945 -179.7036 0.3657 0.1325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0434424958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2744,-.4875,1.7374;3.0685,4.511,.0843;-1.547,-.1843,-.6426;-.5973,-.9994,1.223;-.4406,-2.7593,-.9816;-1.267,-2.9467,-2.0155;-1.516,-4.5878,-.5064;-.3217,-.4939,-.0499;-2.609,-.4967,.248;-1.8865,-.5601,1.5842;.377,-1.5839,-.8765;.5472,.7592,.0156;-3.7012,.5475,.1623;-4.3727,.6069,-1.2016;1.7113,.8388,.7787;.2004,1.8801,-.7326;2.4874,1.9881,.8058;.9601,3.0365,-.7249;-.6087,-3.7449,-.0862;2.104,3.0827,.0521;-1.8872,-4.0537,-1.6904;-3.0194,-1.4817,-.0133;-1.8532,.4245,2.07;-2.3196,-1.2788,2.2796;1.333,-1.8488,-.4259;.5669,-1.2134,-1.8826;-4.4473,.3123,.9276;-3.2851,1.5243,.4259;-3.6639,.8714,-1.9851;-4.8122,-.3552,-1.468;-5.1711,1.3482,-1.2097;-.6932,1.8491,-1.3388;3.3818,2.0237,1.4111;.6627,3.8907,-1.3163;-.052,-3.8039,.8358;-2.6298,-4.4984,-2.3341; 0.000000 5.324268 0.000000 4.512143 6.623938 0.000000 2.961935 6.715534 2.246523 0.000000 4.463760 8.142854 2.823040 2.825228 0.000000 5.716106 8.878213 3.097475 3.837803 1.336830 0.000000 6.017859 10.205587 4.405724 4.088006 2.173879 2.243317 0.000000 3.151892 6.046513 1.395856 1.397027 2.452367 3.282314 4.288911 0.000000 5.105439 7.572124 1.420782 2.291333 3.366457 3.595452 4.301276 2.306547 0.000000 4.164400 7.246961 2.283668 1.409133 3.675600 4.363196 4.553021 2.263450 1.520255 0.000000 3.410929 6.731573 2.390697 2.387180 1.435658 2.420252 3.569876 1.536091 3.370855 3.496656 0.000000 2.738938 4.520811 2.389359 2.420738 3.788069 4.598956 5.754931 1.526263 3.404785 3.181833 2.512882 0.000000 6.265772 7.845056 2.413325 3.626603 4.782749 4.783088 5.620787 3.542651 1.513473 2.557608 4.717407 4.256238 0.000000 7.349787 8.500991 2.987145 4.765796 5.180812 4.789149 5.968979 4.352979 2.535774 3.911977 5.240715 5.070536 1.521470 0.000000 1.730620 3.976077 3.699121 2.984250 4.547013 5.568496 6.443207 2.568260 4.553021 3.943407 3.223229 1.394212 5.455323 6.402414 0.000000 4.000959 3.976843 2.706063 3.570930 4.690000 5.205455 6.695522 2.524721 3.808240 3.959419 3.471416 1.391594 4.218888 4.770078 2.377257 0.000000 2.653629 2.687587 4.805548 4.314406 5.857065 6.812307 7.809698 3.844947 5.697191 5.121594 4.476889 2.428771 6.386578 7.279980 1.387064 2.758397 0.000000 4.495443 2.697101 4.082351 4.744253 5.968155 6.513416 8.019272 3.816070 5.115460 5.135255 4.659504 2.430065 5.358182 5.879493 2.766841 1.383698 2.403110 0.000000 4.716810 9.039352 3.723994 3.041708 1.342188 2.189273 1.307811 3.263854 3.829344 3.816521 2.503233 4.651120 5.296235 5.860918 5.209649 5.719480 6.576347 6.989744 0.000000 3.951683 1.723702 4.948306 5.033039 6.455418 7.210608 8.500198 4.322828 5.921371 5.616256 5.061805 2.797133 6.335648 7.046210 2.391149 2.384533 1.383221 1.383634 7.348079 0.000000 6.464294 10.052968 4.023209 4.413741 2.066568 1.309865 1.350891 4.220713 4.114753 4.788351 3.448094 5.656914 5.281519 5.304523 6.556107 6.362775 7.865846 7.701329 2.074542 8.360314 0.000000 5.663752 8.543094 2.060928 2.761876 3.036504 3.037522 3.485911 2.873099 1.098625 2.164368 3.505947 4.212267 2.147791 2.757821 5.328412 4.710169 6.560135 6.062743 3.307489 6.862054 3.272679 0.000000 4.240195 6.698174 2.796947 2.079014 4.630797 5.329237 5.645813 2.771813 2.177050 1.098509 4.205882 3.177188 2.658884 4.133412 3.813778 3.767001 4.783693 4.748531 4.856150 5.176645 5.847828 3.055145 0.000000 4.693072 8.208079 3.214703 2.039848 4.044488 4.726341 4.399709 3.167675 2.196083 1.089789 4.162426 4.182998 3.118793 4.459836 4.794283 5.040014 5.995986 6.197182 3.821787 6.599475 4.862998 2.405886 1.778397 0.000000 2.723879 6.611995 3.333385 2.676961 2.069594 3.239132 3.952885 2.171418 4.221489 4.008272 1.089449 2.759266 5.606317 6.259887 2.969374 3.909068 4.191815 4.908603 2.735072 5.014245 4.102445 4.387298 4.642102 4.581047 0.000000 4.067825 6.549445 2.658081 3.323558 2.053438 2.526891 4.197474 2.160176 3.890971 4.297094 1.088879 2.737670 5.049725 5.308205 3.550208 3.320633 4.600598 4.422327 3.319276 4.956079 3.758558 4.053209 4.915628 5.065627 1.764196 0.000000 6.817353 8.650274 3.335272 4.078043 5.397526 5.421981 5.887279 4.315748 2.120326 2.783796 5.488572 5.096709 1.094339 2.150866 6.182870 5.178290 7.135319 6.276260 5.676612 7.166672 5.698318 2.478388 2.836725 2.981015 6.317710 5.947083 0.000000 6.056052 7.028926 2.661215 3.772140 5.331161 5.479358 6.430919 3.616791 2.138506 2.764521 4.976782 3.929461 1.093981 2.161754 5.055609 3.690149 5.803577 4.651093 5.932139 5.622389 6.127592 3.049473 2.441996 3.496564 5.781850 5.259531 1.752508 0.000000 7.139131 7.928054 2.719952 4.816242 4.957687 4.508245 6.050037 4.096243 2.823399 4.236531 4.856619 4.663588 2.172101 1.089135 6.044255 4.185527 6.846491 5.258964 5.852433 6.504516 5.244091 3.136969 4.463502 4.961714 5.899056 4.717722 3.067668 2.526384 0.000000 7.778928 9.391192 3.372231 5.042022 5.012670 4.425394 5.450155 4.711085 2.796239 4.232855 5.365400 5.671510 2.169580 1.090749 7.002111 5.537390 7.996552 6.736068 5.573971 7.871696 4.720603 2.568864 4.677758 4.594633 6.409303 5.462890 2.513542 3.074271 1.758004 0.000000 8.215268 8.920122 3.975471 5.687638 6.269074 5.859874 7.006475 5.315530 3.477528 4.715480 6.284120 5.877716 2.164316 1.089549 7.182009 5.418766 7.945064 6.377803 6.929521 7.584701 6.340058 3.750915 4.755887 5.216083 7.289559 6.319802 2.482989 2.502577 1.760781 1.759900 0.000000 4.871272 4.822985 2.312632 3.832208 4.629083 4.877191 6.542426 2.699785 3.419191 3.971434 3.625528 2.135670 3.604993 3.885939 3.359533 1.080236 3.838584 2.126053 5.733153 3.358682 6.032610 4.273463 3.872376 5.051915 4.314243 3.355990 4.646687 3.152418 3.193527 4.673502 4.507682 0.000000 2.763847 2.836372 5.778051 5.000737 6.573602 7.619569 8.448501 4.710512 6.602604 5.870425 5.222643 3.403127 7.342211 8.304570 2.143458 3.838947 1.080568 3.384240 7.172325 2.145046 8.620706 7.435892 5.513341 6.645823 4.750607 5.408412 8.028535 6.757835 7.905940 9.004984 8.970899 4.919146 0.000000 5.575958 2.852076 4.684242 5.652300 6.749182 7.138833 8.791334 4.668790 5.692109 5.892495 5.499649 3.405003 5.692768 6.012626 3.847487 2.144119 3.384190 1.080662 7.837864 2.145384 8.351984 6.642180 5.460002 6.967677 5.846661 5.136346 6.629646 4.921433 5.318157 6.930008 6.364652 2.450946 4.279945 0.000000 4.150230 8.912936 4.185983 2.883213 2.131900 3.215694 2.135188 3.437100 4.221529 3.801047 2.836284 4.674791 5.718808 6.501884 4.966655 5.901804 6.324358 7.088870 1.078530 7.258734 3.132378 3.862555 4.758949 3.688236 2.707921 3.805719 6.022479 6.245897 6.546902 6.313480 7.545435 6.090709 6.788512 8.021849 0.000000 7.530968 10.931028 4.758691 5.387687 3.105853 2.089581 2.142139 5.155644 4.762519 5.604921 4.433955 6.576947 5.730707 5.512198 7.551166 7.159544 8.838478 8.500078 3.115411 9.250726 1.078629 3.826068 6.650915 5.634583 5.134658 4.605825 6.089778 6.657319 5.479618 4.762267 6.473477 6.710556 9.628235 9.069358 4.144241 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.314,-2.4477,1.1018;5.49,.3921,-.5845;-1.0844,1.1278,-.2483;-.8945,-.4844,1.3046;-2.4822,-1.2343,-.9087;-3.2704,-.5098,-1.7092;-4.5022,-1.6522,-.2226;-.5053,-.1148,.0148;-1.8498,1.5526,.8707;-1.28,.6883,1.9841;-1.0511,-1.1468,-.9834;1.0122,-.0097,-.1093;-1.7027,3.044,1.0821;-2.2487,3.873,-.071;1.883,-1.0003,.3427;1.5797,1.103,-.7228;3.2578,-.8813,.2021;2.9475,1.2429,-.878;-3.2347,-1.9042,-.0218;3.7817,.244,-.4083;-4.4695,-.7939,-1.2653;-2.9066,1.3074,.6975;-.4208,1.172,2.4684;-2.0106,.4261,2.749;-.6193,-2.1282,-.7902;-.7833,-.8516,-1.9967;-2.2337,3.3036,2.0031;-.6486,3.2794,1.2559;-1.7197,3.6635,-.9997;-3.3057,3.665,-.2415;-2.1509,4.9382,.1359;.9321,1.8863,-1.0889;3.9093,-1.6622,.5671;3.357,2.1203,-1.3579;-2.8183,-2.554,.7316;-5.3555,-.3734,-1.7143; 0.4443889 0.1639906 0.1387919 -101.56995 -101.56847 -19.15699 -19.15113 -14.40535 -14.33776 -14.30492 -10.31128 -10.26186 -10.25771 -10.24118 -10.23881 -10.23734 -10.23255 -10.21561 -10.21334 -10.20870 -10.20433 -10.20317 -10.18452 -10.16689 -9.48518 -9.48412 -7.24971 -7.24867 -7.24001 -7.23956 -7.23903 -7.23825 -1.13687 -1.09835 -1.03291 -0.93361 -0.92045 -0.89900 -0.86217 -0.85117 -0.82894 -0.78598 -0.76970 -0.75089 -0.73295 -0.67246 -0.66173 -0.64220 -0.63788 -0.61342 -0.60887 -0.59838 -0.56473 -0.55510 -0.53849 -0.52380 -0.50797 -0.49966 -0.48652 -0.47640 -0.47246 -0.45908 -0.45603 -0.45104 -0.43890 -0.43695 -0.42897 -0.42264 -0.42032 -0.41233 -0.40745 -0.39559 -0.38228 -0.37478 -0.36883 -0.35595 -0.34989 -0.34076 -0.33507 -0.33326 -0.32748 -0.30609 -0.29868 -0.28789 -0.28351 -0.27764 -0.27248 -0.26401 -0.04717 -0.04578 -0.01154 -0.00826 -0.00296 0.00380 0.00989 0.01144 0.01730 0.02377 0.02558 0.02912 0.03205 0.03586 0.04246 0.04745 0.04815 0.05315 0.05409 0.05970 0.06132 0.06723 0.07244 0.07459 0.07849 0.08129 0.08495 0.08626 0.08759 0.09548 0.10093 0.10311 0.10503 0.10803 0.10952 0.11442 0.11595 0.11973 0.12647 0.12896 0.13107 0.13361 0.13973 0.14120 0.14828 0.15083 0.15225 0.15739 0.16007 0.16246 0.16666 0.16807 0.17433 0.17506 0.17704 0.17830 0.18144 0.18563 0.18780 0.19325 0.19430 0.19696 0.19939 0.20139 0.20614 0.20901 0.21248 0.21502 0.21859 0.22343 0.22396 0.22567 0.22851 0.23290 0.23599 0.23839 0.24202 0.24646 0.24865 0.25100 0.25185 0.25991 0.26134 0.26257 0.26897 0.27068 0.27367 0.27632 0.27713 0.28162 0.28586 0.28998 0.29253 0.29840 0.30128 0.30671 0.30821 0.31414 0.32009 0.32653 0.33015 0.33200 0.33951 0.34083 0.35221 0.35329 0.36168 0.36436 0.37832 0.38239 0.38818 0.39759 0.40379 0.40842 0.41126 0.41456 0.42424 0.42953 0.44129 0.44582 0.45446 0.45690 0.46201 0.46219 0.47107 0.47344 0.48369 0.48859 0.49489 0.50163 0.51462 0.51983 0.52150 0.53097 0.53699 0.54155 0.54675 0.55562 0.55898 0.57043 0.57409 0.58908 0.59102 0.59613 0.60401 0.60787 0.61294 0.62095 0.62363 0.63285 0.63969 0.64059 0.64400 0.65467 0.66296 0.66543 0.67146 0.67538 0.67801 0.67948 0.68882 0.69426 0.69761 0.69879 0.71564 0.72046 0.72699 0.72844 0.73440 0.74087 0.74794 0.75746 0.76450 0.77084 0.78002 0.78446 0.80077 0.80696 0.81611 0.82201 0.83411 0.83820 0.84308 0.84802 0.85343 0.85745 0.86594 0.87853 0.88688 0.88791 0.89245 0.89757 0.90366 0.90777 0.91635 0.92220 0.93055 0.94250 0.94312 0.95517 0.96069 0.96973 0.97619 0.98650 0.99159 0.99558 1.00121 1.00443 1.01647 1.02814 1.03414 1.04516 1.04741 1.07316 1.08019 1.09817 1.10650 1.11040 1.12422 1.13635 1.15367 1.16188 1.18017 1.18952 1.20568 1.21153 1.21844 1.22631 1.23962 1.25188 1.25662 1.26775 1.27368 1.29069 1.31098 1.31975 1.32329 1.33756 1.34321 1.35195 1.35563 1.36816 1.37901 1.39135 1.42878 1.44760 1.45601 1.46859 1.47806 1.49265 1.50358 1.51267 1.51937 1.52571 1.53708 1.54416 1.55343 1.56447 1.56754 1.57831 1.58826 1.59772 1.60465 1.60723 1.61554 1.62738 1.63727 1.64819 1.65764 1.67202 1.67830 1.68531 1.69335 1.69767 1.70141 1.70559 1.72256 1.73721 1.74110 1.74434 1.75306 1.76367 1.77071 1.77857 1.80228 1.80565 1.80937 1.81398 1.82657 1.84318 1.85994 1.86776 1.87579 1.88817 1.90693 1.91094 1.91408 1.93672 1.94075 1.94471 1.95576 1.97404 1.98098 1.99149 2.00242 2.00628 2.03291 2.04062 2.06139 2.07655 2.07931 2.09986 2.10249 2.12634 2.13019 2.14068 2.16783 2.19068 2.19770 2.21972 2.22541 2.23767 2.25044 2.26429 2.27539 2.28427 2.29420 2.31260 2.31653 2.32104 2.34248 2.35102 2.36308 2.38423 2.39222 2.39683 2.40879 2.43101 2.45165 2.45655 2.47301 2.48716 2.50208 2.52092 2.52883 2.53338 2.56223 2.56864 2.57240 2.58416 2.58745 2.60632 2.61353 2.62048 2.63914 2.64347 2.65463 2.66257 2.66507 2.68073 2.68500 2.68957 2.70988 2.72343 2.72627 2.74046 2.75302 2.75857 2.77257 2.78261 2.79234 2.80111 2.80461 2.82116 2.83281 2.84872 2.85417 2.86314 2.87307 2.88722 2.90222 2.91614 2.92052 2.93529 2.94840 2.95155 2.97816 2.98468 3.00405 3.02106 3.07043 3.08829 3.10354 3.10672 3.12606 3.13619 3.15615 3.17443 3.17990 3.20634 3.20691 3.22274 3.24574 3.25605 3.27275 3.34382 3.38357 3.41923 3.46196 3.49395 3.53424 3.53618 3.56728 3.59437 3.68393 3.68914 3.69288 3.76331 3.81002 3.81824 3.82564 3.83114 3.83323 3.84470 3.85560 3.89586 3.96308 4.00342 4.01361 4.06431 4.08767 4.11803 4.14422 4.17986 4.20243 4.23570 4.29322 4.32708 4.39547 4.48716 4.66689 4.83230 4.83563 5.13434 5.19626 5.25692 5.46619 5.48491 5.54415 5.60078 5.83283 9.77776 9.83883 23.47339 23.77205 23.83437 23.86939 23.88337 23.90196 23.90890 23.94164 23.97600 23.98163 23.99440 24.04764 24.07826 24.16860 25.82705 25.93196 26.11841 26.36473 26.61044 26.76690 35.49798 35.58124 35.71614 49.97445 50.00317 215.76904 215.84371 1-A. 1.6664 2.1275 1.2186 2.9645 -155.4965 -132.5394 -137.5710 -8.0037 -3.9544 2.7699 -13.6276 9.3296 4.2979 -8.0037 -3.9544 2.7699 48.9802 4.6838 21.6549 12.1782 42.6124 1.6723 -1.1801 2.8732 4.1428 -11.4300 -7499.0002 -2361.7743 -911.9393 -306.7674 122.4747 -24.2998 -26.0453 -44.6676 -6.1622 -1641.2175 -1326.9487 -543.2845 -11.7302 -29.9892 2.4473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4344,-.5261,1.6581;3.2334,4.5543,.0811;-1.5295,-.0527,-.5961;-.5611,-.9356,1.2697;-.5084,-2.6925,-.9658;-1.3372,-2.8774,-2.0276;-1.7077,-4.4544,-.4438;-.2863,-.4162,-.027;-2.5949,-.5359,.2487;-1.9039,-.5751,1.6058;.3595,-1.5359,-.8747;.6247,.8152,.0313;-3.7926,.3886,.1326;-4.3888,.4065,-1.2774;1.8332,.8528,.7409;.2594,1.967,-.6733;2.6329,1.9936,.7624;1.0423,3.1156,-.6725;-.7531,-3.6403,-.0319;2.227,3.1171,.0538;-2.0291,-3.945,-1.6676;-2.8629,-1.55,-.0719;-1.9269,.4072,2.0941;-2.2977,-1.3356,2.2798;1.3091,-1.8333,-.4333;.5261,-1.1651,-1.8845;-4.5456,.0559,.8568;-3.4829,1.3964,.4297;-3.6461,.7389,-2.0056;-4.7208,-.5924,-1.5746;-5.2486,1.0787,-1.3307;-.6693,1.9518,-1.2266;3.556,2,1.325;.7371,3.9953,-1.2236;-.2262,-3.6787,.9079;-2.782,-4.3757,-2.3098; 0.000000 5.379137 0.000000 4.584580 6.660981 0.000000 3.048177 6.778614 2.280055 0.000000 4.498661 8.222670 2.854442 2.843691 0.000000 5.773966 8.975960 3.172598 3.904529 1.359683 0.000000 6.083372 10.288208 4.407975 4.078381 2.194381 2.265502 0.000000 3.202211 6.091514 1.414768 1.423605 2.472190 3.341285 4.301279 0.000000 5.223008 7.739920 1.442936 2.310511 3.237183 3.499482 4.077006 2.327995 0.000000 4.338901 7.418061 2.293792 1.430442 3.611597 4.338611 4.391888 2.303886 1.523354 0.000000 3.426400 6.801682 2.417826 2.409619 1.448870 2.451083 3.602366 1.545724 3.315169 3.492720 0.000000 2.778516 4.559479 2.405762 2.450448 3.818582 4.660879 5.782267 1.532901 3.498298 3.287205 2.533501 0.000000 6.476044 8.168276 2.418106 3.672763 4.635249 4.621959 5.304149 3.600985 1.517454 2.581877 4.685959 4.439021 0.000000 7.486154 8.783404 2.974941 4.789577 4.975756 4.545220 5.613490 4.366956 2.536745 3.930737 5.145972 5.197601 1.530953 0.000000 1.761784 4.012110 3.730356 3.034887 4.578679 5.624106 6.489073 2.587007 4.666730 4.093068 3.238446 1.401901 5.677622 6.556372 0.000000 4.047407 4.013425 2.699204 3.587991 4.731406 5.277553 6.719949 2.528953 3.906592 4.041882 3.510132 1.398859 4.422656 4.940269 2.391302 0.000000 2.681467 2.716963 4.833132 4.363382 5.900313 6.875573 7.865963 3.866880 5.830247 5.281337 4.506210 2.440524 6.652837 7.482281 1.393375 2.774095 0.000000 4.542214 2.727411 4.081469 4.770248 6.018696 6.589034 8.057341 3.828324 5.235518 5.243305 4.705701 2.441716 5.609007 6.099343 2.782773 1.390006 2.418320 0.000000 4.765983 9.113505 3.713765 3.007699 1.352922 2.214983 1.320546 3.257657 3.620540 3.660821 2.525248 4.664049 5.049502 5.580833 5.241533 5.734008 6.620933 7.019711 0.000000 3.986187 1.754747 4.957959 5.067156 6.501756 7.278067 8.547378 4.336806 6.052444 5.753740 5.099000 2.804768 6.609554 7.272401 2.398844 2.392170 1.389013 1.389586 7.385841 0.000000 6.532409 10.148402 4.067916 4.454149 2.091415 1.322122 1.363954 4.263914 3.951578 4.699708 3.483961 5.708629 5.013104 4.965493 6.613386 6.417055 7.931374 7.763795 2.096815 8.423236 0.000000 5.665916 8.628483 2.072322 2.734183 2.765468 2.813254 3.147760 2.815310 1.096895 2.164441 3.320899 4.215210 2.159727 2.758492 5.337355 4.741318 6.592213 6.113850 2.970185 6.906835 2.996258 0.000000 4.481255 6.919495 2.757981 2.085203 4.580663 5.303269 5.488554 2.805072 2.177342 1.097183 4.220981 3.306349 2.707129 4.174637 4.020969 3.856348 5.008187 4.879094 4.720089 5.362939 5.753466 3.065651 0.000000 4.840894 8.373661 3.241384 2.048429 3.946633 4.674725 4.182457 3.195613 2.202975 1.089798 4.129332 4.268674 3.133361 4.478924 4.921546 5.115357 6.139778 6.299588 3.611189 6.727135 4.739495 2.428134 1.791457 0.000000 2.710933 6.690954 3.354863 2.683953 2.079650 3.261160 3.996448 2.172243 4.170077 4.008058 1.088636 2.774656 5.593270 6.180234 2.977972 3.949972 4.222263 4.961922 2.771103 5.058310 4.138401 4.197185 4.677499 4.540615 0.000000 4.074306 6.626060 2.668925 3.344167 2.060825 2.534660 4.229058 2.161271 3.832364 4.293632 1.088492 2.757118 5.013396 5.195663 3.559896 3.368788 4.628440 4.478886 3.345891 4.998738 3.782041 3.862483 4.931357 5.034258 1.779195 0.000000 7.049904 9.019429 3.349513 4.126756 5.212910 5.217083 5.485304 4.375531 2.127280 2.817403 5.439835 5.290546 1.096374 2.168386 6.429451 5.392735 7.436048 6.551692 5.369794 7.475509 5.358458 2.504608 2.917535 3.002427 6.285790 5.893023 0.000000 6.341881 7.429876 2.639661 3.831585 5.245381 5.376619 6.176301 3.703020 2.134244 2.786283 5.006377 4.167633 1.095365 2.171305 5.352927 3.942999 6.153947 4.964660 5.747447 5.975358 5.919733 3.052445 2.483962 3.505944 5.842893 5.290481 1.763109 0.000000 7.210767 8.138774 2.663273 4.800895 4.764533 4.290601 5.759068 4.066569 2.794964 4.219444 4.743224 4.732317 2.171629 1.091946 6.130173 4.305413 6.975863 5.422825 5.607324 6.662574 4.966697 3.096998 4.457891 4.948314 5.800222 4.587754 3.077062 2.527712 0.000000 7.851878 9.617687 3.381277 5.050872 4.746125 4.107969 5.027200 4.700070 2.801326 4.248551 5.214366 5.756311 2.176825 1.093768 7.099683 5.671510 8.137996 6.912066 5.235689 8.042629 4.300503 2.574296 4.718521 4.613037 6.261203 5.287200 2.522404 3.083000 1.764380 0.000000 8.398598 9.274582 3.956135 5.726444 6.068315 5.606733 6.628702 5.343997 3.484761 4.748141 6.204390 6.034933 2.176562 1.092692 7.382050 5.617799 8.205906 6.645108 6.645678 7.871211 5.976332 3.766449 4.818063 5.250920 7.231091 6.220028 2.514978 2.513454 1.771683 1.769336 0.000000 4.908642 4.869776 2.270574 3.818432 4.654381 4.940568 6.536884 2.682054 3.474573 3.991509 3.653244 2.132859 3.747793 4.028024 3.367762 1.081220 3.855289 2.142713 5.718913 3.374312 6.067617 4.290413 3.872265 5.074789 4.344061 3.402529 4.791681 3.311803 3.307428 4.796726 4.662913 0.000000 2.783887 2.859302 5.810963 5.056802 6.617135 7.679429 8.514441 4.736043 6.739602 6.043255 5.249685 3.416143 7.617129 8.510692 2.150687 3.855114 1.081029 3.399067 7.226529 2.151843 8.688656 7.467020 5.761136 6.804679 4.778572 5.431347 8.344750 7.121274 8.034552 9.145196 9.242452 4.936296 0.000000 5.623865 2.871691 4.681611 5.675863 6.807621 7.223807 8.830786 4.684106 5.813843 5.989081 5.554988 3.420645 5.946908 6.257569 3.864744 2.155174 3.397875 1.081973 7.870379 2.150039 8.420052 6.710919 5.565836 7.064149 5.909692 5.206833 6.910375 5.224562 5.516159 7.138545 6.659314 2.480696 4.292225 0.000000 4.192946 8.968529 4.136251 2.787026 2.136102 3.239401 2.150315 3.394301 3.990282 3.596360 2.848270 4.656946 5.464688 6.228229 4.980291 5.883065 6.353799 7.090117 1.078092 7.275352 3.155089 3.527500 4.581845 3.415057 2.749828 3.831655 5.710242 6.049069 6.300705 5.990779 7.271041 6.037810 6.835721 8.022553 0.000000 7.600988 11.029315 4.815962 5.438707 3.131951 2.100416 2.154591 5.207353 4.617927 5.526960 4.471359 6.635622 5.448378 5.149395 7.612066 7.222086 8.906622 8.568873 3.137901 9.317624 1.079269 3.605405 6.557512 5.526351 5.169363 4.629487 5.725061 6.427496 5.195923 4.314212 6.065669 6.758209 9.697020 9.145294 4.167953 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4336,-2.5249,.9666;5.5768,.5618,-.5305;-1.0496,1.1502,-.1935;-.8491,-.5372,1.3267;-2.4376,-1.2338,-.9267;-3.2493,-.5215,-1.7529;-4.4696,-1.6307,-.1995;-.4515,-.1127,.0274;-1.9867,1.4212,.8697;-1.3941,.5977,2.0059;-.9948,-1.1266,-1.0051;1.0712,.0192,-.0901;-2.0721,2.9186,1.1006;-2.6272,3.6711,-.1116;1.9687,-.9873,.2933;1.6142,1.191,-.6275;3.3466,-.8258,.1641;2.9845,1.3743,-.7721;-3.1876,-1.8805,-.0049;3.8415,.3578,-.3682;-4.4523,-.7968,-1.2788;-2.9673,1.0229,.5815;-.6022,1.1493,2.528;-2.1324,.2383,2.7224;-.552,-2.1057,-.8308;-.741,-.7838,-2.0066;-2.7111,3.0881,1.9752;-1.0728,3.2878,1.3552;-1.9955,3.5098,-.9876;-3.6341,3.324,-.3604;-2.678,4.745,.0835;.9337,1.9751,-.9294;4.018,-1.6137,.476;3.3806,2.291,-1.1886;-2.7546,-2.4932,.7693;-5.3456,-.392,-1.7295; 0.4554531 0.1590510 0.1354133 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 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= 568 RedAO= T EigKep= 2.23D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.27D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 6.55615543e-01 8.37016844e-01 4.79443960e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 7 7 7 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 0.006661923 -0.010530818 0.008586392 0.008139403 0.012130578 0.000299831 -0.004816282 0.005684138 -0.013023049 0.005413530 -0.009762490 0.010426416 0.009458353 0.005846739 0.005109600 -0.004340105 0.008326647 -0.016842188 -0.006560376 -0.012757158 0.005197058 0.010698198 0.003590834 -0.005744556 -0.009287722 -0.002583240 0.004799162 -0.009627156 0.001726883 0.007785364 0.008134429 0.001449250 -0.002770885 -0.000726513 0.000590533 -0.000920374 -0.001848605 0.001872942 0.001846296 -0.001807587 0.000599908 -0.003122050 -0.000805943 0.003740017 -0.002679910 -0.004288436 0.001152700 -0.003818845 0.004314089 0.000732568 0.002928443 -0.002512826 0.003429475 -0.003234479 0.009381361 -0.001213634 0.014339449 -0.003451661 -0.005339982 0.000017500 -0.012792000 -0.008944236 -0.008688703 0.001572396 -0.000505688 -0.000715197 0.001319059 0.000725936 -0.000991294 0.000593933 -0.000932768 -0.000027440 -0.000803129 0.000251652 0.001459450 -0.001540978 0.001017416 0.000012016 -0.000937044 -0.000812156 0.001496019 0.001619739 0.000653831 -0.000193404 0.002298413 0.000110914 -0.000885915 -0.000632362 -0.002152170 -0.000326305 -0.001749950 0.001646325 0.000028431 -0.001250741 -0.001795136 0.000166559 0.000447758 0.000029403 0.000335343 0.000153227 0.001158217 -0.000430989 0.000031463 0.001093934 0.000042767 -0.000457857 -0.000231363 -0.000460514 0.016842188 0.005272642 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.91766555026 -1777.91766898934 -0.000003439076 -1777.91766898461 0.000000004728 -1777.91766902487 -0.000000040259 -1777.91766902722 -0.000000002347 -1777.91766902794 -0.000000000721 -1777.91766902791 0.000000000033 -1777.91766902798 -0.000000000067 -1777.91766902798 -0.000000000003 -1777.91766903 9 1.772271854176e+03 -8.198856737442e+03 2.641722389315e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 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) PT104950.200S 2021-07-12T16:39:10.000 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 Cl Cl O O N N N 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 0.501848 0.412782 0.160495 0.108199 0.105489 -0.031858 -0.126542 -0.555892 0.314557 -0.407219 -0.841465 0.050078 -0.441339 -0.486454 -0.364386 -0.254006 -0.144986 -0.791481 -0.023912 0.485110 -0.067894 0.185811 0.164300 0.180904 0.200067 0.193785 0.144884 0.152738 0.149273 0.142386 0.143692 0.151047 0.161648 0.148282 0.151173 0.128887 -0.00000 -101.56975 -101.56957 -19.15618 -19.15327 -14.40781 -14.34340 -14.31041 -10.31475 -10.26675 -10.26184 -10.24316 -10.24272 -10.24021 -10.23535 -10.22195 -10.21908 -10.21255 -10.20757 -10.20688 -10.18694 -10.16828 -9.48444 -9.48429 -7.24913 -7.24895 -7.23933 -7.23912 -7.23873 -7.23867 -1.12238 -1.08711 -1.02323 -0.92796 -0.91518 -0.89120 -0.85845 -0.84840 -0.82623 -0.78428 -0.76970 -0.74995 -0.73193 -0.66908 -0.65921 -0.64160 -0.63486 -0.61221 -0.60755 -0.59754 -0.56053 -0.55012 -0.53802 -0.51851 -0.50392 -0.49622 -0.48528 -0.47593 -0.47021 -0.45879 -0.45419 -0.44875 -0.43704 -0.43551 -0.42874 -0.42310 -0.41957 -0.41086 -0.40547 -0.39571 -0.37818 -0.37262 -0.36793 -0.35539 -0.35104 -0.34026 -0.33629 -0.33463 -0.32795 -0.30643 -0.30042 -0.28858 -0.28511 -0.27890 -0.27472 -0.26590 -0.04985 -0.04775 -0.01830 -0.01133 -0.00530 0.00330 0.00826 0.01102 0.01592 0.02321 0.02372 0.02705 0.03006 0.03422 0.04074 0.04604 0.04811 0.05274 0.05293 0.05773 0.06155 0.06802 0.07157 0.07243 0.07755 0.08139 0.08233 0.08644 0.08680 0.09490 0.09867 0.10139 0.10273 0.10603 0.10812 0.11165 0.11430 0.11981 0.12338 0.12684 0.12893 0.13170 0.13530 0.13887 0.14733 0.14829 0.15196 0.15602 0.15964 0.16269 0.16424 0.16658 0.17159 0.17214 0.17470 0.17873 0.18148 0.18380 0.18709 0.18958 0.19129 0.19647 0.19813 0.20029 0.20594 0.20951 0.21046 0.21317 0.21711 0.22032 0.22280 0.22645 0.23028 0.23070 0.23304 0.23415 0.23644 0.24412 0.24631 0.24697 0.25248 0.25368 0.25870 0.26041 0.26517 0.26854 0.27162 0.27289 0.27661 0.27867 0.28290 0.28757 0.28939 0.29534 0.29900 0.30514 0.30748 0.31494 0.31657 0.31942 0.32682 0.33216 0.33505 0.33775 0.35007 0.35442 0.35884 0.36296 0.37390 0.37983 0.38645 0.39304 0.39796 0.40570 0.40937 0.41424 0.41916 0.42444 0.43186 0.44115 0.44979 0.45471 0.45808 0.46032 0.46818 0.47078 0.47764 0.48811 0.49307 0.50563 0.50975 0.51347 0.52083 0.53296 0.53565 0.53788 0.55096 0.55223 0.55849 0.57004 0.57185 0.58321 0.58646 0.59329 0.60156 0.60388 0.61179 0.61494 0.62374 0.63269 0.63417 0.63916 0.64499 0.65282 0.65770 0.65999 0.66853 0.67071 0.67587 0.67723 0.68652 0.68939 0.69584 0.70127 0.71052 0.71595 0.72353 0.72718 0.73050 0.73881 0.74564 0.75904 0.75934 0.76808 0.77192 0.77657 0.79133 0.80148 0.81016 0.81896 0.83322 0.83877 0.84394 0.84575 0.85183 0.85678 0.86349 0.87681 0.87753 0.88485 0.89110 0.89573 0.89996 0.90580 0.91521 0.92388 0.93551 0.94351 0.95038 0.96032 0.96126 0.96390 0.97829 0.98371 0.98850 0.99460 1.00061 1.00185 1.01478 1.02232 1.03421 1.04040 1.04510 1.06956 1.07451 1.08933 1.09916 1.10906 1.11267 1.12919 1.14564 1.16438 1.17609 1.18695 1.20332 1.21026 1.21195 1.22070 1.23259 1.24294 1.26158 1.26576 1.27055 1.28731 1.29933 1.31493 1.31718 1.33632 1.33837 1.34331 1.35781 1.36924 1.38004 1.38323 1.42190 1.44980 1.45314 1.46912 1.47603 1.48428 1.50260 1.51157 1.51723 1.52665 1.53153 1.54022 1.55019 1.55795 1.56265 1.57178 1.58034 1.59342 1.59929 1.60553 1.60855 1.62083 1.62652 1.64350 1.64845 1.66070 1.66580 1.67592 1.68788 1.69107 1.69223 1.70744 1.71693 1.72408 1.73404 1.74337 1.75234 1.75649 1.76315 1.77428 1.78916 1.79877 1.80404 1.80691 1.81707 1.83453 1.84743 1.86208 1.86589 1.87984 1.89796 1.90154 1.90890 1.92299 1.93294 1.94220 1.94711 1.96146 1.97435 1.98697 1.99798 2.00090 2.02707 2.03561 2.05829 2.06434 2.07417 2.08774 2.09420 2.12039 2.12149 2.13685 2.16268 2.17578 2.18954 2.21517 2.21830 2.23372 2.24218 2.26135 2.27236 2.27692 2.29050 2.30313 2.30755 2.31070 2.33379 2.34240 2.35393 2.37366 2.38211 2.39147 2.40403 2.41927 2.44289 2.44722 2.46784 2.47321 2.50254 2.51511 2.51908 2.52527 2.55021 2.55607 2.56376 2.57229 2.58426 2.59909 2.60619 2.60797 2.63125 2.64397 2.64938 2.65428 2.66136 2.66651 2.67051 2.68413 2.69721 2.70411 2.71962 2.72380 2.74770 2.75306 2.77554 2.78023 2.78229 2.79447 2.79938 2.81529 2.83063 2.83338 2.83976 2.85795 2.86124 2.87807 2.89300 2.90452 2.90887 2.92838 2.93332 2.93552 2.95909 2.97180 2.99366 3.01016 3.04621 3.07048 3.07585 3.08811 3.10345 3.11781 3.13665 3.15280 3.15989 3.18239 3.18863 3.19513 3.22389 3.24309 3.25939 3.32324 3.36019 3.39612 3.44131 3.47969 3.51016 3.52061 3.54760 3.57849 3.66778 3.67072 3.67737 3.76606 3.79848 3.80456 3.80891 3.81754 3.83155 3.84286 3.84595 3.89231 3.95972 3.99766 4.00148 4.05690 4.07093 4.10628 4.12947 4.14736 4.18896 4.20887 4.26495 4.31078 4.37407 4.46487 4.65483 4.80989 4.81818 5.10451 5.19177 5.24366 5.43673 5.44145 5.51211 5.56678 5.77053 9.76560 9.82330 23.46741 23.74244 23.82567 23.85272 23.86795 23.88901 23.89369 23.92191 23.94745 23.96718 23.98013 24.01976 24.05488 24.14146 25.82304 25.92048 26.10715 26.34195 26.58323 26.73065 35.48928 35.54452 35.68486 49.96503 50.00140 215.75608 215.82624 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 Cl Cl O O N N N 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 0.523628 0.426143 0.140872 0.089602 0.121245 -0.053544 -0.122759 -0.546449 0.247342 -0.357515 -0.764559 0.015922 -0.435339 -0.490324 -0.384886 -0.256137 -0.165592 -0.762802 -0.059740 0.474559 -0.076557 0.197074 0.161158 0.182043 0.199859 0.191071 0.147053 0.154307 0.150949 0.142465 0.144334 0.156136 0.164332 0.150953 0.161192 0.133964 -0.00000 4.73137546e-01 8.33020816e-01 4.65219440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2026 2.1173 1.1825 2.7069 -154.3397 -133.2225 -138.3101 -8.1820 -4.0396 2.6364 -12.3823 8.7350 3.6473 -8.1820 -4.0396 2.6364 36.7359 5.7296 22.7132 12.8592 40.7178 1.2895 -2.6299 2.3612 3.5707 -10.7817 -7774.5111 -2296.7865 -890.5676 -306.0804 132.3981 -21.6737 -27.7501 -46.5923 -5.3663 -1672.7240 -1373.1932 -532.3954 -7.3766 -30.0543 1.2414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1777.917669 3.112E-9 7.276E-6 7.1315555,-8.5727631,1.4412077,-6.6915245,-1.9998785,-2.2393785 C01 [X(C14H15Cl2N3O2)] -0.4170516 0.9228242 0.3296596 0.000002790 -0.000007047 0.000006456 0.000004613 0.000007467 -0.000000412 0.000015713 -0.000001806 0.000013475 0.000003086 -0.000010938 0.000007484 -0.000000773 0.000011830 0.000027913 -0.000004589 -0.000012164 -0.000003117 -0.000015284 0.000008803 0.000010874 -0.000014621 0.000014269 -0.000021802 0.000005749 0.000002682 0.000009401 -0.000002653 0.000001707 -0.000014561 -0.000014683 -0.000003569 0.000003345 0.000003093 -0.000009149 0.000008430 -0.000001098 -0.000003187 -0.000008679 0.000002705 -0.000002166 0.000001946 -0.000013654 0.000010353 -0.000009984 0.000002382 0.000004792 0.000000092 0.000007589 0.000004573 0.000003832 0.000001445 0.000001628 -0.000001794 0.000020712 -0.000002490 -0.000012233 -0.000006486 -0.000009559 0.000000108 0.000004367 0.000000835 -0.000011087 0.000002494 -0.000008114 -0.000006723 -0.000002270 0.000002649 0.000003051 -0.000000694 0.000002974 0.000002816 0.000000939 -0.000000806 -0.000001246 0.000005942 -0.000001285 -0.000000971 -0.000001453 0.000001423 0.000000658 -0.000000624 -0.000000051 -0.000000458 -0.000000110 -0.000000904 -0.000002218 -0.000001797 0.000000607 -0.000000877 -0.000000189 0.000001365 -0.000003893 0.000001071 0.000000470 -0.000002503 -0.000001871 -0.000000113 -0.000000607 -0.000000379 -0.000001152 -0.000000847 -0.000000467 -0.000002839 0.000002904 -0.000000998 -0.000001086 0.000001225 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4344,-.5261,1.6581;3.2334,4.5543,.0811;-1.5295,-.0527,-.5961;-.5611,-.9356,1.2697;-.5084,-2.6925,-.9658;-1.3372,-2.8774,-2.0276;-1.7077,-4.4544,-.4438;-.2863,-.4162,-.027;-2.5949,-.5358,.2487;-1.9039,-.5751,1.6058;.3595,-1.5359,-.8747;.6247,.8152,.0313;-3.7926,.3886,.1326;-4.3888,.4065,-1.2774;1.8332,.8528,.7409;.2594,1.967,-.6733;2.6329,1.9936,.7624;1.0423,3.1156,-.6725;-.7531,-3.6403,-.0319;2.227,3.1171,.0538;-2.0291,-3.945,-1.6676;-2.8629,-1.55,-.0719;-1.9269,.4072,2.0941;-2.2977,-1.3356,2.2798;1.3091,-1.8333,-.4333;.5261,-1.1651,-1.8845;-4.5456,.0559,.8568;-3.4829,1.3964,.4297;-3.6461,.7389,-2.0056;-4.7208,-.5924,-1.5746;-5.2486,1.0787,-1.3307;-.6693,1.9518,-1.2266;3.556,2,1.325;.7371,3.9953,-1.2236;-.2262,-3.6787,.9079;-2.782,-4.3757,-2.3098; Gaussian 16 GINC-BATRES PAULAPLA Optimization etaconazole_RR CONF58 gas EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4344,-.5261,1.6581;3.2334,4.5543,.0811;-1.5295,-.0527,-.5961;-.5611,-.9356,1.2697;-.5084,-2.6925,-.9658;-1.3372,-2.8774,-2.0276;-1.7077,-4.4544,-.4438;-.2863,-.4162,-.027;-2.5949,-.5359,.2487;-1.9039,-.5751,1.6058;.3595,-1.5359,-.8747;.6247,.8152,.0313;-3.7926,.3886,.1326;-4.3888,.4065,-1.2774;1.8332,.8528,.7409;.2594,1.967,-.6733;2.6329,1.9936,.7624;1.0423,3.1156,-.6725;-.7531,-3.6403,-.0319;2.227,3.1171,.0538;-2.0291,-3.945,-1.6676;-2.8629,-1.55,-.0719;-1.9269,.4072,2.0941;-2.2977,-1.3356,2.2798;1.3091,-1.8333,-.4333;.5261,-1.1651,-1.8845;-4.5456,.0559,.8568;-3.4829,1.3964,.4297;-3.6461,.7389,-2.0056;-4.7208,-.5924,-1.5746;-5.2486,1.0787,-1.3307;-.6693,1.9518,-1.2266;3.556,2,1.325;.7371,3.9953,-1.2236;-.2262,-3.6787,.9079;-2.782,-4.3757,-2.3098; Optimization etaconazole_RR CONF58 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 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 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/etaconazole_RR/gas/CONF58/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 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7618 1.7547 1.4148 1.4429 1.4236 1.4304 1.3597 1.4489 1.3529 1.3221 1.3205 1.364 1.5457 1.5329 1.5234 1.5175 1.0969 1.0972 1.0898 1.0886 1.0885 1.4019 1.3989 1.531 1.0964 1.0954 1.0919 1.0938 1.0927 1.3934 1.39 1.0812 1.389 1.081 1.3896 1.082 1.0781 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.0992 107.653 121.5205 109.4819 128.626 102.4853 102.7076 106.8917 109.4317 109.3387 108.4162 111.905 110.7582 101.2653 109.5098 108.5925 116.2225 110.329 110.3667 102.8829 110.4772 107.9766 111.3391 113.8933 109.9984 111.2478 109.2607 107.7761 109.8767 109.0265 109.6152 123.5847 119.1505 117.2558 112.6406 107.8624 108.4579 110.1433 110.4336 107.1112 110.6631 110.9677 111.0115 107.6529 108.3822 108.0403 122.4566 115.9044 121.6389 122.2136 118.0669 119.7179 119.1182 120.1991 120.6827 118.7723 120.8404 120.3871 110.3239 122.5669 127.1049 119.1355 119.8687 120.9958 114.9982 121.6835 123.3155 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -9.0187 108.1898 -130.336 26.7665 150.0346 -89.3851 -14.3691 -132.2453 105.3083 30.434 -88.5046 151.1664 -174.1203 -0.5494 95.9723 -142.5415 -23.4987 -76.262 45.2242 164.2669 0.5629 -178.7352 173.5449 -5.7532 0.3787 -179.0329 -0.3054 178.9529 -0.0569 179.3439 -57.9001 -179.0263 60.8234 58.3448 -62.7814 177.0683 -178.5137 60.3602 -59.7901 168.7708 -12.3502 50.5405 -130.5805 -70.5604 108.3187 -34.2952 84.0403 -150.8847 -152.8309 -34.4954 90.5796 80.5704 -161.0941 -36.0191 63.7928 -174.4423 -58.755 177.7181 -60.5171 55.1703 -55.702 66.0628 -178.2499 -0.3381 179.768 -179.2369 0.8693 -179.5356 0.9374 -0.5861 179.887 -59.6604 59.7857 179.9486 179.8762 -60.6777 59.4853 61.7705 -178.7833 -58.6204 179.5518 -0.4836 -0.5478 179.4168 -0.0153 -179.8507 179.504 -0.3314 179.9783 -0.0906 0.0139 179.945 -179.7036 0.3657 0.1325 -179.7981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00236 0.00326 0.00352 0.00409 0.00550 0.00668 0.00802 0.00858 0.01298 0.01743 0.01783 0.02108 0.02302 0.02411 0.02496 0.02714 0.03036 0.03379 0.03669 0.03675 0.03755 0.03847 0.04273 0.04371 0.04556 0.04601 0.04733 0.05119 0.05223 0.05786 0.05927 0.07044 0.07239 0.07397 0.08231 0.09063 0.09393 0.09996 0.10341 0.10689 0.10785 0.11316 0.11556 0.11594 0.11803 0.12240 0.12274 0.13188 0.14186 0.15240 0.15899 0.16089 0.16149 0.17454 0.18400 0.19360 0.20142 0.20286 0.21051 0.21422 0.21868 0.23351 0.23772 0.24635 0.25155 0.25616 0.25830 0.26352 0.28746 0.28784 0.30057 0.30334 0.31216 0.32043 0.32498 0.32784 0.33164 0.33302 0.33600 0.33698 0.34305 0.34350 0.34423 0.34923 0.35161 0.36109 0.36349 0.36482 0.36756 0.37044 0.37248 0.38380 0.39361 0.41202 0.42814 0.45199 0.45760 0.46360 0.50346 0.50844 0.53200 0.60040 Angle between quadratic step and forces= 71.62 degrees. 1 2 0.00046509 0.00000012 0.00000004 0.00000001 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 D94 D95 D96 3.32929 3.31599 2.67352 2.72675 2.69022 2.70314 2.56943 2.73797 2.55665 2.49845 2.49547 2.57750 2.92099 2.89676 2.87872 2.86757 2.07283 2.07337 2.05942 2.05722 2.05695 2.64921 2.64346 2.89308 2.07185 2.06994 2.06348 2.06692 2.06489 2.63310 2.62673 2.04321 2.62485 2.04285 2.62594 2.04463 2.03730 2.03952 1.90414 1.87890 2.12093 1.91082 2.24495 1.78871 1.79259 1.86561 1.90994 1.90832 1.89222 1.95311 1.93310 1.76741 1.91131 1.89530 2.02847 1.92561 1.92626 1.79565 1.92819 1.88455 1.94323 1.98781 1.91983 1.94164 1.90696 1.88105 1.91771 1.90287 1.91315 2.15696 2.07957 2.04650 1.96595 1.88255 1.89295 1.92236 1.92743 1.86944 1.93144 1.93675 1.93752 1.87890 1.89163 1.88566 2.13727 2.02291 2.12300 2.13303 2.06066 2.08947 2.07900 2.09787 2.10631 2.07297 2.10906 2.10115 1.92552 2.13920 2.21840 2.07931 2.09210 2.11177 2.00710 2.12378 2.15226 -0.15741 1.88827 -2.27479 0.46716 2.61860 -1.56006 -0.25079 -2.30812 1.83798 0.53117 -1.54470 2.63835 -3.03897 -0.00959 1.67503 -2.48782 -0.41013 -1.33102 0.78931 2.86700 0.00982 -3.11952 3.02893 -0.10041 0.00661 -3.12471 -0.00533 3.12332 -0.00099 3.13014 -1.01055 -3.12460 1.06157 1.01831 -1.09574 3.09043 -3.11565 1.05348 -1.04353 2.94561 -0.21555 0.88210 -2.27906 -1.23151 1.89052 -0.59856 1.46678 -2.63343 -2.66740 -0.60206 1.58091 1.40622 -2.81162 -0.62865 1.11339 -3.04459 -1.02547 3.10177 -1.05622 0.96290 -0.97218 1.15301 -3.11105 -0.00590 3.13754 -3.12827 0.01517 -3.13349 0.01636 -0.01023 3.13962 -1.04127 1.04346 3.14070 3.13943 -1.05902 1.03821 1.07810 -3.12036 -1.02312 3.13377 -0.00844 -0.00956 3.13141 -0.00027 -3.13899 3.13294 -0.00578 3.14121 -0.00158 0.00024 3.14063 -3.13642 0.00638 0.00231 -3.13807 0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00004 -0.00010 0.00002 0.00009 0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00005 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00007 0.00000 -0.00007 -0.00002 0.00003 -0.00006 -0.00003 0.00001 0.00005 0.00003 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00001 -0.00002 0.00004 -0.00001 0.00005 -0.00005 0.00003 -0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00057 -0.00062 -0.00054 0.00046 0.00047 0.00045 0.00046 0.00042 0.00045 -0.00017 -0.00018 -0.00015 0.00015 0.00009 -0.00025 -0.00028 -0.00032 -0.00017 -0.00020 -0.00025 -0.00016 -0.00004 -0.00023 -0.00011 0.00000 -0.00005 0.00015 0.00003 -0.00010 -0.00004 -0.00005 -0.00001 0.00002 -0.00005 -0.00001 0.00002 -0.00011 -0.00007 -0.00004 -0.00010 -0.00010 -0.00009 -0.00008 -0.00000 0.00001 -0.00017 -0.00015 -0.00018 -0.00012 -0.00010 -0.00013 -0.00018 -0.00016 -0.00019 0.00026 0.00029 0.00025 0.00020 0.00022 0.00019 0.00027 0.00029 0.00026 0.00004 0.00002 0.00004 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00034 0.00036 0.00036 0.00032 0.00034 0.00033 0.00033 0.00035 0.00034 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00000 0.00000 0.00006 0.00004 -0.00010 0.00002 0.00009 0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00005 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00007 0.00000 -0.00007 -0.00002 0.00003 -0.00006 -0.00003 0.00001 0.00005 0.00003 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00001 -0.00002 0.00004 -0.00001 0.00005 -0.00005 0.00003 -0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00057 -0.00062 -0.00054 0.00046 0.00047 0.00045 0.00046 0.00042 0.00045 -0.00017 -0.00018 -0.00015 0.00015 0.00009 -0.00025 -0.00028 -0.00032 -0.00017 -0.00020 -0.00025 -0.00016 -0.00004 -0.00023 -0.00011 0.00000 -0.00005 0.00015 0.00003 -0.00010 -0.00004 -0.00005 -0.00001 0.00002 -0.00005 -0.00001 0.00002 -0.00011 -0.00007 -0.00004 -0.00010 -0.00010 -0.00009 -0.00008 -0.00000 0.00001 -0.00017 -0.00015 -0.00018 -0.00012 -0.00010 -0.00013 -0.00018 -0.00016 -0.00019 0.00026 0.00029 0.00025 0.00020 0.00022 0.00019 0.00027 0.00029 0.00026 0.00004 0.00002 0.00004 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00034 0.00036 0.00036 0.00032 0.00034 0.00033 0.00033 0.00035 0.00034 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00000 0.00000 3.32935 3.31603 2.67343 2.72677 2.69032 2.70316 2.56947 2.73795 2.55663 2.49843 2.49548 2.57751 2.92102 2.89674 2.87867 2.86757 2.07284 2.07338 2.05942 2.05723 2.05696 2.64918 2.64348 2.89307 2.07185 2.06994 2.06348 2.06692 2.06490 2.63311 2.62673 2.04321 2.62485 2.04284 2.62594 2.04463 2.03730 2.03953 1.90411 1.87889 2.12091 1.91081 2.24497 1.78871 1.79259 1.86561 1.91001 1.90832 1.89215 1.95309 1.93312 1.76735 1.91128 1.89531 2.02851 1.92563 1.92626 1.79565 1.92820 1.88455 1.94324 1.98783 1.91980 1.94163 1.90694 1.88109 1.91770 1.90292 1.91310 2.15698 2.07957 2.04648 1.96596 1.88256 1.89292 1.92237 1.92744 1.86942 1.93145 1.93676 1.93752 1.87891 1.89161 1.88565 2.13726 2.02289 2.12303 2.13304 2.06067 2.08945 2.07898 2.09787 2.10633 2.07297 2.10905 2.10116 1.92552 2.13922 2.21836 2.07931 2.09209 2.11178 2.00709 2.12379 2.15226 -0.15798 1.88765 -2.27534 0.46762 2.61906 -1.55961 -0.25033 -2.30770 1.83842 0.53100 -1.54488 2.63821 -3.03882 -0.00950 1.67479 -2.48809 -0.41045 -1.33120 0.78911 2.86675 0.00967 -3.11956 3.02870 -0.10052 0.00661 -3.12476 -0.00518 3.12335 -0.00109 3.13010 -1.01059 -3.12461 1.06159 1.01826 -1.09575 3.09044 -3.11576 1.05341 -1.04358 2.94550 -0.21565 0.88201 -2.27914 -1.23151 1.89052 -0.59873 1.46663 -2.63362 -2.66752 -0.60216 1.58078 1.40604 -2.81178 -0.62884 1.11366 -3.04431 -1.02521 3.10196 -1.05600 0.96309 -0.97192 1.15331 -3.11079 -0.00586 3.13757 -3.12824 0.01519 -3.13351 0.01633 -0.01024 3.13960 -1.04093 1.04382 3.14105 3.13975 -1.05869 1.03854 1.07843 -3.12000 -1.02277 3.13375 -0.00845 -0.00956 3.13142 -0.00027 -3.13898 3.13294 -0.00576 3.14120 -0.00160 0.00022 3.14061 -3.13641 0.00640 0.00231 -3.13806 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001747 0.000465 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.031622e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7618 1.7547 1.4148 1.4429 1.4236 1.4304 1.3597 1.4489 1.3529 1.3221 1.3205 1.364 1.5457 1.5329 1.5234 1.5175 1.0969 1.0972 1.0898 1.0886 1.0885 1.4019 1.3989 1.531 1.0964 1.0954 1.0919 1.0938 1.0927 1.3934 1.39 1.0812 1.389 1.081 1.3896 1.082 1.0781 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.0992 107.653 121.5205 109.4819 128.626 102.4853 102.7076 106.8917 109.4317 109.3387 108.4162 111.905 110.7582 101.2653 109.5098 108.5925 116.2225 110.329 110.3667 102.8829 110.4772 107.9766 111.3391 113.8933 109.9984 111.2478 109.2607 107.7761 109.8767 109.0265 109.6152 123.5847 119.1505 117.2558 112.6406 107.8624 108.4579 110.1433 110.4336 107.1112 110.6631 110.9677 111.0115 107.6529 108.3822 108.0403 122.4566 115.9044 121.6389 122.2136 118.0669 119.7179 119.1182 120.1991 120.6827 118.7723 120.8404 120.3871 110.3239 122.5669 127.1049 119.1355 119.8687 120.9958 114.9982 121.6835 123.3155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -9.0187 108.1898 -130.336 26.7665 150.0346 -89.3851 -14.3691 -132.2453 105.3083 30.434 -88.5046 151.1664 -174.1203 -0.5494 95.9723 -142.5415 -23.4987 -76.262 45.2242 164.2669 0.5629 -178.7352 173.5449 -5.7532 0.3787 -179.0329 -0.3054 178.9529 -0.0569 179.3439 -57.9001 -179.0263 60.8234 58.3448 -62.7814 177.0683 -178.5137 60.3602 -59.7901 168.7708 -12.3502 50.5405 -130.5805 -70.5604 108.3187 -34.2952 84.0403 -150.8847 -152.8309 -34.4954 90.5796 80.5704 -161.0941 -36.0191 63.7928 -174.4423 -58.755 177.7181 -60.5171 55.1703 -55.702 66.0628 -178.2499 -0.3381 179.768 -179.2369 0.8693 -179.5356 0.9374 -0.5861 179.887 -59.6604 59.7857 179.9486 179.8762 -60.6777 59.4853 61.7705 -178.7833 -58.6204 179.5518 -0.4836 -0.5478 179.4168 -0.0153 -179.8507 179.504 -0.3314 179.9783 -0.0906 0.0139 179.945 -179.7036 0.3657 0.1325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 589 A 568 A 568 910 589 85 85 2006.9888062812 36 36 36 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 -0.0439813583 0.000000 5.379137 0.000000 4.584580 6.660981 0.000000 3.048177 6.778614 2.280055 0.000000 4.498661 8.222670 2.854442 2.843691 0.000000 5.773966 8.975960 3.172598 3.904529 1.359683 0.000000 6.083372 10.288208 4.407975 4.078381 2.194381 2.265502 0.000000 3.202211 6.091514 1.414768 1.423605 2.472190 3.341285 4.301279 0.000000 5.223008 7.739920 1.442936 2.310511 3.237183 3.499482 4.077006 2.327995 0.000000 4.338901 7.418061 2.293792 1.430442 3.611597 4.338611 4.391888 2.303886 1.523354 0.000000 3.426400 6.801682 2.417826 2.409619 1.448870 2.451083 3.602366 1.545724 3.315169 3.492720 0.000000 2.778516 4.559479 2.405762 2.450448 3.818582 4.660879 5.782267 1.532901 3.498298 3.287205 2.533501 0.000000 6.476044 8.168276 2.418106 3.672763 4.635249 4.621959 5.304149 3.600985 1.517454 2.581877 4.685959 4.439021 0.000000 7.486154 8.783404 2.974941 4.789577 4.975756 4.545220 5.613490 4.366956 2.536745 3.930737 5.145972 5.197601 1.530953 0.000000 1.761784 4.012110 3.730356 3.034887 4.578679 5.624106 6.489073 2.587007 4.666730 4.093068 3.238446 1.401901 5.677622 6.556372 0.000000 4.047407 4.013425 2.699204 3.587991 4.731406 5.277553 6.719949 2.528953 3.906592 4.041882 3.510132 1.398859 4.422656 4.940269 2.391302 0.000000 2.681467 2.716963 4.833132 4.363382 5.900313 6.875573 7.865963 3.866880 5.830247 5.281337 4.506210 2.440524 6.652837 7.482281 1.393375 2.774095 0.000000 4.542214 2.727411 4.081469 4.770248 6.018696 6.589034 8.057341 3.828324 5.235518 5.243305 4.705701 2.441716 5.609007 6.099343 2.782773 1.390006 2.418320 0.000000 4.765983 9.113505 3.713765 3.007699 1.352922 2.214983 1.320546 3.257657 3.620540 3.660821 2.525248 4.664049 5.049502 5.580833 5.241533 5.734008 6.620933 7.019711 0.000000 3.986187 1.754747 4.957959 5.067156 6.501756 7.278067 8.547378 4.336806 6.052444 5.753740 5.099000 2.804768 6.609554 7.272401 2.398844 2.392170 1.389013 1.389586 7.385841 0.000000 6.532409 10.148402 4.067916 4.454149 2.091415 1.322122 1.363954 4.263914 3.951578 4.699708 3.483961 5.708629 5.013104 4.965493 6.613386 6.417055 7.931374 7.763795 2.096815 8.423236 0.000000 5.665916 8.628483 2.072322 2.734183 2.765468 2.813254 3.147760 2.815310 1.096895 2.164441 3.320899 4.215210 2.159727 2.758492 5.337355 4.741318 6.592213 6.113850 2.970185 6.906835 2.996258 0.000000 4.481255 6.919495 2.757981 2.085203 4.580663 5.303269 5.488554 2.805072 2.177342 1.097183 4.220981 3.306349 2.707129 4.174637 4.020969 3.856348 5.008187 4.879094 4.720089 5.362939 5.753466 3.065651 0.000000 4.840894 8.373661 3.241384 2.048429 3.946633 4.674725 4.182457 3.195613 2.202975 1.089798 4.129332 4.268674 3.133361 4.478924 4.921546 5.115357 6.139778 6.299588 3.611189 6.727135 4.739495 2.428134 1.791457 0.000000 2.710933 6.690954 3.354863 2.683953 2.079650 3.261160 3.996448 2.172243 4.170077 4.008058 1.088636 2.774656 5.593270 6.180234 2.977972 3.949972 4.222263 4.961922 2.771103 5.058310 4.138401 4.197185 4.677499 4.540615 0.000000 4.074306 6.626060 2.668925 3.344167 2.060825 2.534660 4.229058 2.161271 3.832364 4.293632 1.088492 2.757118 5.013396 5.195663 3.559896 3.368788 4.628440 4.478886 3.345891 4.998738 3.782041 3.862483 4.931357 5.034258 1.779195 0.000000 7.049904 9.019429 3.349513 4.126756 5.212910 5.217083 5.485304 4.375531 2.127280 2.817403 5.439835 5.290546 1.096374 2.168386 6.429451 5.392735 7.436048 6.551692 5.369794 7.475509 5.358458 2.504608 2.917535 3.002427 6.285790 5.893023 0.000000 6.341881 7.429876 2.639661 3.831585 5.245381 5.376619 6.176301 3.703020 2.134244 2.786283 5.006377 4.167633 1.095365 2.171305 5.352927 3.942999 6.153947 4.964660 5.747447 5.975358 5.919733 3.052445 2.483962 3.505944 5.842893 5.290481 1.763109 0.000000 7.210767 8.138774 2.663273 4.800895 4.764533 4.290601 5.759068 4.066569 2.794964 4.219444 4.743224 4.732317 2.171629 1.091946 6.130173 4.305413 6.975863 5.422825 5.607324 6.662574 4.966697 3.096998 4.457891 4.948314 5.800222 4.587754 3.077062 2.527712 0.000000 7.851878 9.617687 3.381277 5.050872 4.746125 4.107969 5.027200 4.700070 2.801326 4.248551 5.214366 5.756311 2.176825 1.093768 7.099683 5.671510 8.137996 6.912066 5.235689 8.042629 4.300503 2.574296 4.718521 4.613037 6.261203 5.287200 2.522404 3.083000 1.764380 0.000000 8.398598 9.274582 3.956135 5.726444 6.068315 5.606733 6.628702 5.343997 3.484761 4.748141 6.204390 6.034933 2.176562 1.092692 7.382050 5.617799 8.205906 6.645108 6.645678 7.871211 5.976332 3.766449 4.818063 5.250920 7.231091 6.220028 2.514978 2.513454 1.771683 1.769336 0.000000 4.908642 4.869776 2.270574 3.818432 4.654381 4.940568 6.536884 2.682054 3.474573 3.991509 3.653244 2.132859 3.747793 4.028024 3.367762 1.081220 3.855289 2.142713 5.718913 3.374312 6.067617 4.290413 3.872265 5.074789 4.344061 3.402529 4.791681 3.311803 3.307428 4.796726 4.662913 0.000000 2.783887 2.859302 5.810963 5.056802 6.617135 7.679429 8.514441 4.736043 6.739602 6.043255 5.249685 3.416143 7.617129 8.510692 2.150687 3.855114 1.081029 3.399067 7.226529 2.151843 8.688656 7.467020 5.761136 6.804679 4.778572 5.431347 8.344750 7.121274 8.034552 9.145196 9.242452 4.936296 0.000000 5.623865 2.871691 4.681611 5.675863 6.807621 7.223807 8.830786 4.684106 5.813843 5.989081 5.554988 3.420645 5.946908 6.257569 3.864744 2.155174 3.397875 1.081973 7.870379 2.150039 8.420052 6.710919 5.565836 7.064149 5.909692 5.206833 6.910375 5.224562 5.516159 7.138545 6.659314 2.480696 4.292225 0.000000 4.192946 8.968529 4.136251 2.787026 2.136102 3.239401 2.150315 3.394301 3.990282 3.596360 2.848270 4.656946 5.464688 6.228229 4.980291 5.883065 6.353799 7.090117 1.078092 7.275352 3.155089 3.527500 4.581845 3.415057 2.749828 3.831655 5.710242 6.049069 6.300705 5.990779 7.271041 6.037810 6.835721 8.022553 0.000000 7.600988 11.029315 4.815962 5.438707 3.131951 2.100416 2.154591 5.207353 4.617927 5.526960 4.471359 6.635622 5.448378 5.149395 7.612066 7.222086 8.906622 8.568873 3.137901 9.317624 1.079269 3.605405 6.557512 5.526351 5.169363 4.629487 5.725061 6.427496 5.195923 4.314212 6.065669 6.758209 9.697020 9.145294 4.167953 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4336,-2.5249,.9666;5.5768,.5618,-.5305;-1.0496,1.1502,-.1935;-.8491,-.5372,1.3267;-2.4376,-1.2338,-.9267;-3.2493,-.5215,-1.7529;-4.4696,-1.6307,-.1995;-.4515,-.1127,.0274;-1.9867,1.4212,.8697;-1.3941,.5977,2.0059;-.9948,-1.1266,-1.0051;1.0712,.0192,-.0901;-2.0721,2.9186,1.1006;-2.6272,3.6711,-.1116;1.9687,-.9873,.2933;1.6142,1.191,-.6275;3.3466,-.8258,.1641;2.9845,1.3743,-.7721;-3.1876,-1.8805,-.0049;3.8415,.3578,-.3682;-4.4523,-.7968,-1.2788;-2.9673,1.0229,.5815;-.6022,1.1493,2.528;-2.1324,.2383,2.7224;-.552,-2.1057,-.8308;-.741,-.7838,-2.0066;-2.7111,3.0881,1.9752;-1.0728,3.2878,1.3552;-1.9955,3.5098,-.9876;-3.6341,3.324,-.3604;-2.678,4.745,.0835;.9337,1.9751,-.9294;4.018,-1.6137,.476;3.3806,2.291,-1.1886;-2.7546,-2.4932,.7693;-5.3456,-.392,-1.7295; 0.4554531 0.1590510 0.1354133 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= 568 RedAO= T EigKep= 2.23D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.27D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91766902806 -1777.91766903 1 1.772271854083e+03 -8.198856736699e+03 2.641722388666e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1840250880 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 108 IRICut= 270 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.66% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.50D+02 6.58D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 5.38D+01 1.08D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 4.89D-01 6.12D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.85D-03 3.73D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 8.46D-06 2.54D-04. 103 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.58D-08 1.17D-05. 44 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.35D-11 3.27D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.08D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 690 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.726 4.174 201.138 -6.288 -19.914 158.557 373.900 7.023 314.083 -13.524 -50.682 257.169 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT89217.300S 2021-07-12T19:45:50.000 -101.56975 -101.56957 -19.15618 -19.15327 -14.40781 -14.34340 -14.31041 -10.31475 -10.26675 -10.26184 -10.24316 -10.24272 -10.24021 -10.23535 -10.22195 -10.21908 -10.21255 -10.20757 -10.20688 -10.18694 -10.16828 -9.48444 -9.48429 -7.24913 -7.24895 -7.23933 -7.23912 -7.23873 -7.23867 -1.12238 -1.08711 -1.02323 -0.92796 -0.91518 -0.89120 -0.85845 -0.84840 -0.82623 -0.78428 -0.76970 -0.74995 -0.73193 -0.66908 -0.65921 -0.64160 -0.63486 -0.61221 -0.60755 -0.59754 -0.56053 -0.55012 -0.53802 -0.51851 -0.50392 -0.49622 -0.48528 -0.47593 -0.47021 -0.45879 -0.45419 -0.44875 -0.43704 -0.43551 -0.42874 -0.42310 -0.41957 -0.41086 -0.40547 -0.39571 -0.37818 -0.37262 -0.36793 -0.35539 -0.35104 -0.34026 -0.33629 -0.33463 -0.32795 -0.30643 -0.30042 -0.28858 -0.28511 -0.27890 -0.27472 -0.26590 -0.04985 -0.04775 -0.01830 -0.01133 -0.00530 0.00330 0.00826 0.01102 0.01592 0.02321 0.02372 0.02705 0.03006 0.03422 0.04074 0.04604 0.04811 0.05274 0.05293 0.05773 0.06155 0.06802 0.07157 0.07243 0.07755 0.08139 0.08233 0.08644 0.08680 0.09490 0.09867 0.10139 0.10273 0.10603 0.10812 0.11165 0.11430 0.11981 0.12338 0.12684 0.12893 0.13170 0.13530 0.13887 0.14733 0.14829 0.15196 0.15602 0.15964 0.16269 0.16424 0.16658 0.17159 0.17214 0.17470 0.17873 0.18148 0.18380 0.18709 0.18958 0.19129 0.19647 0.19813 0.20029 0.20594 0.20951 0.21046 0.21317 0.21711 0.22032 0.22280 0.22645 0.23028 0.23070 0.23304 0.23415 0.23644 0.24412 0.24631 0.24697 0.25248 0.25368 0.25870 0.26041 0.26517 0.26854 0.27162 0.27289 0.27661 0.27867 0.28290 0.28757 0.28939 0.29534 0.29900 0.30514 0.30748 0.31494 0.31657 0.31942 0.32682 0.33216 0.33505 0.33775 0.35007 0.35442 0.35884 0.36296 0.37390 0.37983 0.38645 0.39304 0.39796 0.40570 0.40937 0.41424 0.41916 0.42444 0.43186 0.44115 0.44979 0.45471 0.45808 0.46032 0.46818 0.47078 0.47764 0.48811 0.49307 0.50563 0.50975 0.51347 0.52083 0.53296 0.53565 0.53788 0.55096 0.55223 0.55849 0.57004 0.57185 0.58321 0.58646 0.59329 0.60156 0.60388 0.61179 0.61494 0.62374 0.63269 0.63417 0.63916 0.64499 0.65282 0.65770 0.65999 0.66853 0.67071 0.67587 0.67723 0.68652 0.68939 0.69584 0.70127 0.71052 0.71595 0.72353 0.72718 0.73050 0.73881 0.74564 0.75904 0.75934 0.76808 0.77192 0.77657 0.79133 0.80148 0.81016 0.81896 0.83322 0.83877 0.84394 0.84575 0.85183 0.85678 0.86349 0.87681 0.87753 0.88485 0.89110 0.89573 0.89996 0.90580 0.91521 0.92388 0.93551 0.94351 0.95038 0.96032 0.96126 0.96390 0.97829 0.98371 0.98850 0.99460 1.00061 1.00185 1.01478 1.02232 1.03421 1.04040 1.04510 1.06956 1.07451 1.08933 1.09916 1.10906 1.11267 1.12919 1.14564 1.16438 1.17609 1.18695 1.20332 1.21026 1.21195 1.22070 1.23259 1.24294 1.26158 1.26576 1.27055 1.28731 1.29933 1.31493 1.31718 1.33632 1.33837 1.34331 1.35781 1.36924 1.38004 1.38323 1.42190 1.44980 1.45314 1.46912 1.47603 1.48428 1.50260 1.51157 1.51723 1.52665 1.53153 1.54022 1.55019 1.55795 1.56265 1.57178 1.58034 1.59342 1.59929 1.60553 1.60855 1.62083 1.62652 1.64350 1.64845 1.66070 1.66580 1.67592 1.68788 1.69107 1.69223 1.70744 1.71693 1.72408 1.73404 1.74337 1.75234 1.75649 1.76315 1.77428 1.78916 1.79877 1.80404 1.80691 1.81707 1.83453 1.84743 1.86208 1.86589 1.87984 1.89796 1.90154 1.90890 1.92299 1.93294 1.94220 1.94711 1.96146 1.97435 1.98697 1.99798 2.00090 2.02707 2.03561 2.05829 2.06434 2.07417 2.08774 2.09420 2.12039 2.12149 2.13685 2.16268 2.17578 2.18954 2.21517 2.21830 2.23372 2.24218 2.26135 2.27236 2.27692 2.29050 2.30313 2.30755 2.31070 2.33379 2.34240 2.35393 2.37366 2.38211 2.39147 2.40403 2.41927 2.44289 2.44722 2.46784 2.47321 2.50254 2.51511 2.51908 2.52527 2.55021 2.55607 2.56376 2.57229 2.58426 2.59909 2.60619 2.60797 2.63125 2.64397 2.64938 2.65428 2.66136 2.66651 2.67051 2.68413 2.69721 2.70411 2.71962 2.72380 2.74770 2.75306 2.77554 2.78023 2.78229 2.79447 2.79938 2.81529 2.83063 2.83338 2.83976 2.85795 2.86124 2.87807 2.89300 2.90452 2.90887 2.92838 2.93332 2.93552 2.95909 2.97180 2.99366 3.01016 3.04621 3.07048 3.07585 3.08811 3.10345 3.11781 3.13665 3.15280 3.15989 3.18239 3.18863 3.19513 3.22389 3.24309 3.25939 3.32324 3.36019 3.39612 3.44131 3.47969 3.51016 3.52061 3.54760 3.57849 3.66778 3.67072 3.67737 3.76606 3.79848 3.80456 3.80891 3.81754 3.83155 3.84286 3.84595 3.89231 3.95972 3.99766 4.00148 4.05690 4.07093 4.10628 4.12947 4.14736 4.18896 4.20887 4.26495 4.31078 4.37407 4.46487 4.65483 4.80989 4.81818 5.10451 5.19177 5.24366 5.43673 5.44145 5.51211 5.56678 5.77053 9.76560 9.82330 23.46741 23.74244 23.82567 23.85272 23.86795 23.88901 23.89369 23.92191 23.94745 23.96718 23.98013 24.01976 24.05488 24.14146 25.82304 25.92048 26.10715 26.34195 26.58323 26.73065 35.48928 35.54452 35.68486 49.96503 50.00140 215.75608 215.82624 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 Cl Cl O O N N N 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 0.523628 0.426142 0.140872 0.089602 0.121245 -0.053544 -0.122759 -0.546449 0.247342 -0.357515 -0.764559 0.015922 -0.435339 -0.490324 -0.384886 -0.256136 -0.165592 -0.762802 -0.059740 0.474559 -0.076557 0.197074 0.161158 0.182043 0.199859 0.191071 0.147053 0.154307 0.150949 0.142465 0.144334 0.156136 0.164331 0.150953 0.161192 0.133964 -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 21 Cl Cl O O N N N C C C C C C C C C C C C C C 0.523628 0.426142 0.140872 0.089602 0.121245 -0.053544 -0.122759 -0.546449 0.444417 -0.014314 -0.373629 0.015922 -0.133978 -0.052577 -0.384886 -0.100001 -0.001261 -0.611849 0.101452 0.474559 0.057406 0.00000 4.73137681e-01 8.33021192e-01 4.65218736e-01 2.76725563e+02 4.17437273e+00 2.01138029e+02 -6.28812905e+00 -1.99136276e+01 1.58556750e+02 -2.9896 -0.0015 -0.0013 0.0016 1.9625 4.9884 30.0691 38.4974 44.5731 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0686 38.4930 44.5726 61.1637 68.0942 78.3450 101.2987 123.6314 150.6119 165.4672 173.1864 182.7277 202.0041 248.3449 255.5689 285.9778 300.1916 329.8052 369.6824 379.2261 403.4889 418.3613 455.5805 466.0583 506.3777 527.2203 574.7706 620.5106 641.4198 675.9948 681.8547 692.9130 721.6594 754.5109 788.2031 804.5395 822.4513 844.1844 860.8114 882.5880 887.2634 896.9012 908.3240 964.9995 972.7715 981.5422 987.5050 1006.8143 1014.0844 1024.6967 1055.3016 1062.4072 1078.1106 1116.7915 1121.7024 1137.6773 1158.0919 1160.0621 1168.5085 1183.8866 1208.3583 1224.6835 1233.6613 1249.2247 1288.9835 1303.2351 1304.8427 1307.2203 1321.1877 1350.0600 1372.6551 1376.9200 1388.8851 1392.1927 1407.3869 1420.0006 1436.1731 1453.9302 1473.9995 1479.5955 1495.9409 1499.9764 1507.2917 1510.2536 1539.0558 1590.4659 1622.4031 3004.9969 3015.7654 3022.2334 3029.6125 3055.2126 3092.9755 3099.2497 3106.1387 3113.5106 3157.3671 3199.6607 3213.9633 3216.3267 3245.3952 3261.1053 9.6623 6.2953 4.5168 5.3620 3.2208 3.7520 4.4770 3.2267 7.8965 5.5419 6.4243 1.9225 9.7195 1.4821 9.9237 6.6223 5.9802 5.7648 6.2463 1.9941 10.1094 3.3412 2.9634 3.4339 8.5560 4.0585 4.5792 3.1388 4.0566 4.6519 5.5835 3.7528 5.1133 4.9259 1.5669 6.6069 3.6153 1.4473 1.4607 2.2563 1.4263 1.4086 2.7912 2.2999 5.6912 2.4230 1.4708 2.0585 4.2593 4.6522 5.1129 2.9256 3.7557 2.3561 2.8351 2.3278 2.0343 2.9428 1.6815 2.1217 1.8458 1.6855 1.8747 1.7927 1.4578 1.3184 3.0629 3.5784 1.4114 2.2865 1.4537 1.2828 1.4789 2.6066 2.8753 1.2455 1.5472 2.8401 1.2648 1.0782 2.4510 1.0448 1.0635 1.0931 3.9857 7.6249 6.2771 1.0710 1.0653 1.0769 1.0364 1.1008 1.1018 1.0583 1.1021 1.0983 1.1082 1.0897 1.0926 1.0936 1.0972 1.0999 0.0051 0.0055 0.0053 0.0118 0.0088 0.0136 0.0271 0.0291 0.1055 0.0894 0.1135 0.0378 0.2337 0.0539 0.3819 0.3191 0.3175 0.3694 0.5030 0.1690 0.9697 0.3446 0.3624 0.4395 1.2926 0.6647 0.8913 0.7121 0.9833 1.2525 1.5295 1.0616 1.5690 1.6522 0.5736 2.5197 1.4408 0.6077 0.6377 1.0355 0.6616 0.6676 1.3568 1.2619 3.1730 1.3754 0.8450 1.2294 2.5807 2.8780 3.3548 1.9456 2.5720 1.7314 2.1017 1.7752 1.6075 2.3333 1.3528 1.7521 1.5879 1.4895 1.6811 1.6483 1.4270 1.3193 3.0725 3.6027 1.4515 2.4554 1.6138 1.4329 1.6809 2.9766 3.3556 1.4797 1.8802 3.5373 1.6191 1.3907 3.2317 1.3850 1.4236 1.4689 5.5623 11.3641 9.7348 5.6981 5.7082 5.7955 5.6048 6.0540 6.2105 5.9895 6.2650 6.2731 6.5092 6.5731 6.6498 6.6657 6.8085 6.8921 0.4779 0.4293 0.8272 1.8308 1.5568 0.4695 0.7945 1.9404 0.0584 0.4460 0.2278 0.3694 0.5735 0.0397 1.4707 4.6047 1.0771 0.6537 0.3392 2.3836 4.2239 0.8002 4.0865 1.9776 30.0758 4.5937 3.3038 13.2572 1.8904 20.4147 6.3518 18.8667 3.9744 9.6295 2.0207 65.6204 9.3620 25.6514 18.5012 11.0617 14.5908 5.6866 11.4882 28.2915 2.9274 36.7055 3.8112 51.1465 18.1276 34.7573 75.6158 25.8550 31.8484 33.1799 50.6011 15.3910 41.4520 59.8439 10.5672 50.2605 33.0062 7.6712 49.0093 44.1625 10.0837 4.0128 39.4271 2.0688 3.0057 1.0960 1.4251 3.2227 0.8435 17.8540 27.5232 3.8595 0.8171 27.5034 4.6060 2.0891 63.2473 10.6417 7.3090 4.9067 67.1214 24.9351 75.3760 25.5912 14.0512 40.9713 24.7354 23.0032 35.5411 8.3373 25.2756 24.1793 1.1965 0.2044 1.1314 1.9679 2.7751 1.4420 -0.05 -0.07 -0.23 0.02 0.06 0.24 0.00 0.01 -0.11 0.02 0.04 -0.08 -0.05 -0.04 0.05 -0.15 -0.05 0.14 0.02 -0.11 0.23 -0.01 0.01 -0.10 0.06 0.06 -0.07 0.08 0.07 -0.08 -0.06 0.00 -0.07 -0.01 -0.01 -0.10 0.12 0.07 -0.10 0.11 0.07 -0.10 -0.02 -0.03 -0.11 0.01 0.02 -0.01 -0.02 -0.01 -0.02 0.02 0.04 0.08 0.05 -0.07 0.11 0.01 0.03 0.08 -0.10 -0.10 0.24 0.03 0.09 -0.02 0.11 0.06 -0.12 0.10 0.10 -0.04 -0.03 0.01 -0.12 -0.15 0.03 -0.08 0.15 0.11 -0.09 0.14 0.04 -0.14 0.08 0.03 -0.12 0.09 0.10 -0.06 0.16 0.07 -0.12 0.03 0.03 -0.00 -0.03 -0.02 -0.03 0.04 0.07 0.16 0.14 -0.07 0.07 -0.15 -0.12 0.33 0.08 -0.05 -0.00 -0.04 0.15 0.06 -0.04 -0.13 -0.04 0.02 -0.07 0.02 -0.06 -0.03 0.02 0.04 -0.03 -0.08 -0.12 0.27 0.01 -0.02 -0.11 -0.01 0.06 -0.05 0.03 0.12 -0.02 0.02 -0.05 -0.16 0.06 -0.02 -0.08 -0.04 0.13 -0.04 -0.03 0.07 -0.07 -0.03 0.02 -0.03 -0.01 -0.06 -0.07 -0.06 0.02 0.03 0.01 -0.07 -0.00 -0.04 -0.15 0.16 0.07 -0.03 0.05 0.01 -0.00 0.15 -0.08 0.02 -0.03 0.13 0.19 -0.03 -0.07 0.17 0.04 0.10 -0.12 -0.17 0.16 0.01 -0.26 0.04 0.21 0.03 0.01 0.17 -0.06 -0.13 -0.01 -0.15 -0.07 0.03 -0.04 0.07 0.13 -0.06 -0.08 -0.10 -0.10 -0.08 0.05 0.07 0.04 -0.11 0.01 -0.05 -0.24 0.19 0.15 0.05 0.20 -0.15 -0.02 0.04 0.08 -0.04 0.04 -0.01 -0.04 -0.01 -0.02 -0.05 -0.03 -0.03 -0.02 -0.04 -0.03 -0.03 -0.06 -0.03 -0.01 -0.14 -0.08 -0.04 -0.01 -0.02 0.05 0.05 0.04 0.03 -0.01 0.00 -0.02 -0.01 -0.03 -0.04 -0.00 -0.01 0.21 0.05 0.08 0.27 0.16 0.12 -0.03 0.02 0.03 -0.05 -0.02 -0.06 -0.03 0.04 0.04 -0.05 -0.01 -0.06 -0.00 -0.09 -0.06 -0.04 0.02 -0.01 -0.03 -0.12 -0.06 -0.00 0.14 0.08 0.08 -0.07 -0.01 0.03 0.01 0.02 0.00 -0.00 -0.04 -0.02 0.01 -0.03 0.24 0.10 0.10 0.25 -0.06 0.08 0.24 0.12 0.10 0.23 0.29 0.12 0.40 0.16 0.16 -0.06 -0.04 -0.09 -0.02 0.06 0.07 -0.06 -0.02 -0.10 0.01 -0.09 -0.07 -0.04 -0.15 -0.07 0.00 -0.06 -0.11 -0.02 -0.02 -0.09 -0.02 0.00 0.03 -0.02 0.06 0.09 0.01 -0.01 0.06 0.04 -0.18 -0.11 -0.03 -0.01 -0.04 -0.01 0.02 0.08 -0.01 0.05 0.03 -0.02 0.08 0.05 0.01 -0.01 0.10 -0.01 0.03 0.09 0.02 0.06 -0.03 0.10 0.04 -0.08 -0.00 -0.01 -0.02 -0.01 0.08 0.21 -0.01 -0.03 -0.07 -0.01 0.08 0.18 -0.03 0.09 0.10 -0.01 0.02 0.02 0.02 -0.17 -0.17 -0.02 0.06 0.04 -0.02 0.09 0.04 -0.02 0.11 0.06 0.01 -0.01 0.12 0.03 -0.03 0.10 -0.01 0.11 -0.06 0.02 0.04 0.00 0.14 -0.01 -0.04 0.10 0.06 -0.12 0.12 0.05 -0.12 -0.01 0.12 0.31 -0.01 -0.07 -0.18 -0.01 0.12 0.27 -0.06 0.22 0.22 0.03 -0.28 -0.30 0.03 -0.02 -0.00 -0.02 0.04 -0.05 0.00 -0.03 0.01 -0.04 -0.03 0.01 0.01 -0.01 -0.00 0.02 0.11 0.09 0.01 0.02 0.02 -0.01 -0.02 0.03 -0.06 -0.04 -0.05 -0.15 -0.06 -0.01 0.01 -0.02 0.01 -0.01 -0.01 0.04 -0.05 -0.04 -0.04 0.23 -0.00 -0.14 0.01 -0.01 0.01 -0.02 0.01 0.07 0.01 0.01 -0.01 -0.03 0.03 0.05 0.01 -0.06 -0.04 -0.01 0.02 0.00 0.02 0.12 0.10 -0.05 -0.01 -0.12 -0.22 -0.06 0.08 -0.21 -0.11 -0.10 -0.00 -0.03 0.02 0.03 -0.03 0.02 -0.21 -0.03 -0.16 -0.08 -0.08 0.16 0.41 0.00 -0.01 0.27 0.03 -0.36 0.22 -0.00 -0.13 -0.03 0.01 0.09 0.02 0.01 -0.04 -0.04 0.04 0.06 -0.00 -0.16 -0.11 0.03 0.20 0.16 -0.01 0.02 0.01 0.02 -0.01 0.03 0.02 0.03 0.01 0.01 -0.03 -0.05 0.01 0.01 -0.01 -0.03 -0.15 -0.11 0.04 0.13 0.14 0.01 0.02 -0.04 -0.06 -0.05 -0.05 -0.15 -0.11 -0.04 0.01 0.04 -0.06 0.01 0.01 -0.04 -0.08 -0.07 0.07 0.08 0.06 0.07 0.00 0.01 -0.01 0.02 -0.01 -0.07 0.01 0.01 0.01 0.02 -0.02 -0.06 0.05 0.17 0.14 0.02 -0.01 -0.01 -0.01 -0.07 -0.01 -0.04 -0.02 -0.16 -0.26 -0.10 0.11 -0.23 -0.21 -0.17 0.04 0.04 -0.10 -0.04 0.07 -0.06 -0.19 -0.15 0.01 -0.11 -0.10 0.23 0.21 0.16 0.15 0.12 0.08 -0.11 0.05 0.04 0.18 0.03 -0.02 -0.10 0.00 0.02 0.04 0.03 -0.03 -0.09 0.08 0.31 0.23 -0.03 -0.16 -0.06 -0.02 0.01 0.04 -0.03 -0.03 -0.07 -0.07 -0.07 -0.11 -0.08 -0.05 -0.08 0.07 -0.09 -0.09 0.05 -0.04 -0.03 0.10 0.11 0.12 -0.02 -0.04 -0.06 -0.00 0.00 -0.07 -0.02 -0.03 -0.08 0.06 -0.06 -0.08 -0.02 0.02 0.05 0.12 0.01 -0.04 -0.10 0.06 0.09 -0.02 0.01 0.04 -0.02 0.06 0.14 -0.02 0.01 0.03 -0.02 0.06 0.15 0.10 0.01 0.01 -0.03 0.02 0.06 0.08 0.08 0.09 -0.04 0.07 -0.03 0.01 -0.06 -0.09 -0.03 0.01 -0.07 0.09 -0.04 -0.08 0.07 -0.04 -0.07 0.31 0.04 0.09 0.19 -0.06 -0.25 -0.33 -0.02 -0.07 -0.20 0.17 0.34 0.07 0.06 0.09 -0.02 0.07 0.17 -0.02 -0.01 -0.02 -0.02 0.09 0.21 0.12 0.00 -0.01 0.07 0.14 0.17 -0.08 0.05 0.02 -0.03 -0.03 -0.01 -0.05 -0.01 0.03 0.01 -0.05 -0.04 0.02 0.01 -0.06 -0.02 -0.02 -0.05 0.05 0.03 0.05 -0.01 0.00 -0.03 0.04 -0.04 0.12 0.20 -0.01 0.05 0.01 0.05 -0.09 -0.02 0.04 -0.01 -0.04 -0.04 0.04 0.10 -0.17 -0.10 -0.04 0.03 0.01 -0.02 0.04 0.02 -0.04 0.02 0.02 -0.01 0.03 0.03 0.06 0.04 -0.01 -0.03 0.01 0.02 0.00 -0.01 0.02 0.04 -0.11 0.22 0.33 -0.03 -0.13 0.33 0.03 0.20 0.05 0.05 -0.17 -0.02 0.14 -0.06 -0.17 -0.01 -0.06 -0.09 0.03 0.14 0.27 -0.16 0.02 0.18 -0.29 -0.27 -0.05 -0.16 -0.18 -0.01 0.05 0.02 -0.04 0.01 0.02 0.00 0.03 0.04 0.10 0.08 -0.00 -0.02 -0.03 0.04 -0.13 -0.03 -0.11 -0.09 0.02 0.08 -0.07 -0.00 0.05 -0.00 0.07 0.11 0.18 -0.13 -0.02 0.25 -0.04 -0.00 0.16 0.07 0.01 -0.01 0.03 0.10 -0.05 0.04 0.06 -0.03 0.08 0.08 0.15 -0.05 0.10 -0.04 0.04 0.03 -0.03 0.05 0.03 0.01 0.05 0.01 -0.07 -0.00 -0.02 -0.07 -0.04 -0.14 -0.08 -0.03 -0.05 -0.08 -0.09 -0.23 0.14 -0.06 -0.00 -0.09 -0.05 -0.10 0.23 0.07 0.01 -0.05 0.03 0.08 -0.04 0.11 0.06 -0.02 0.09 0.09 0.20 -0.01 0.17 0.23 -0.07 0.11 -0.05 0.06 0.01 -0.03 0.03 0.05 0.03 0.04 0.03 0.01 0.08 -0.01 0.04 0.06 0.01 -0.08 -0.06 -0.18 -0.08 -0.02 -0.02 -0.06 -0.14 -0.34 0.10 -0.09 -0.01 0.26 0.15 0.02 0.03 -0.14 -0.07 -0.04 0.07 -0.08 0.08 0.05 0.07 -0.10 -0.02 0.00 0.01 0.09 -0.06 -0.07 0.02 -0.05 0.07 -0.01 0.04 -0.00 0.00 0.04 0.04 0.05 0.02 -0.03 0.01 0.03 0.00 0.13 -0.08 0.00 -0.06 0.11 0.05 0.06 -0.04 -0.04 -0.04 -0.07 0.02 -0.02 0.19 -0.03 -0.11 -0.03 0.03 0.06 0.27 -0.04 -0.10 -0.08 0.09 0.07 -0.01 -0.01 0.00 0.10 -0.03 -0.04 0.01 0.04 0.07 -0.02 -0.00 -0.05 0.04 -0.06 0.04 0.01 0.04 0.12 -0.24 -0.02 0.30 -0.03 0.10 0.13 -0.01 0.06 0.08 -0.13 -0.14 -0.16 -0.11 -0.08 -0.03 0.07 0.02 -0.02 -0.18 -0.05 -0.16 -0.12 0.05 0.11 0.35 -0.07 -0.17 -0.25 0.16 0.13 -0.01 -0.07 -0.11 0.04 -0.01 0.04 -0.15 0.04 -0.14 -0.06 -0.08 -0.05 -0.07 0.07 0.01 -0.00 -0.02 -0.07 0.06 0.04 -0.02 0.05 -0.07 0.01 -0.03 -0.00 -0.01 -0.04 -0.04 -0.04 -0.02 0.03 -0.00 -0.02 -0.01 -0.12 0.07 -0.00 0.08 -0.02 -0.04 -0.05 0.03 0.03 0.03 0.05 0.00 0.15 0.14 0.02 0.05 -0.08 0.01 0.20 0.32 0.04 0.05 -0.03 -0.09 -0.06 0.02 0.03 0.11 0.15 0.01 0.03 -0.01 -0.04 -0.06 0.02 0.01 0.05 -0.05 0.06 -0.02 0.00 -0.05 -0.10 0.20 0.00 -0.26 0.03 -0.08 -0.10 0.01 -0.05 -0.07 0.10 0.11 0.14 0.09 0.06 0.02 -0.07 -0.02 0.01 0.15 0.03 0.02 -0.20 -0.01 0.24 0.44 0.04 -0.02 -0.18 -0.16 -0.10 0.02 0.05 0.09 -0.04 0.06 -0.06 0.02 -0.02 0.01 -0.01 0.00 0.02 -0.04 -0.04 0.02 -0.02 0.00 -0.04 -0.03 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.00 -0.02 0.02 0.03 -0.03 0.09 0.08 -0.03 -0.00 -0.02 -0.01 -0.01 -0.04 0.01 -0.10 0.02 0.02 -0.02 0.11 0.04 -0.00 -0.03 0.01 -0.01 -0.03 0.02 -0.00 -0.02 0.01 -0.02 -0.01 0.02 0.00 -0.02 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.01 0.03 -0.03 0.01 0.17 0.09 -0.16 0.15 0.16 0.07 0.01 -0.01 0.02 0.01 -0.04 -0.02 -0.21 -0.11 -0.03 -0.16 0.09 0.18 0.25 0.49 0.17 0.15 -0.14 -0.29 -0.39 0.05 0.27 -0.02 -0.03 0.02 0.01 -0.01 0.00 -0.02 -0.01 0.03 0.00 -0.03 -0.02 0.01 0.04 0.03 0.34 -0.03 -0.01 -0.01 -0.22 0.13 -0.16 0.02 0.04 -0.12 0.00 -0.01 -0.00 -0.02 -0.09 -0.04 -0.01 -0.05 0.03 0.02 0.04 -0.10 0.05 0.02 -0.09 0.04 0.10 -0.03 0.02 0.06 -0.01 0.06 -0.04 -0.08 0.07 0.03 -0.02 0.06 0.02 0.02 -0.03 -0.06 -0.03 0.07 -0.03 -0.07 0.06 -0.03 -0.06 0.10 -0.10 -0.06 0.07 -0.11 0.04 0.01 -0.04 -0.05 0.07 -0.10 -0.02 0.01 0.03 -0.12 0.06 0.16 0.03 -0.01 -0.00 0.02 0.03 0.11 0.05 0.08 -0.05 0.02 0.11 -0.01 -0.00 0.18 0.01 0.00 0.03 -0.03 -0.13 -0.37 -0.10 -0.10 0.19 0.14 0.33 0.03 -0.27 -0.08 0.05 -0.02 -0.05 0.10 -0.12 -0.09 0.07 -0.13 0.08 0.01 -0.05 -0.04 0.01 0.07 -0.01 -0.02 0.01 0.02 0.03 -0.02 -0.02 0.01 -0.01 0.02 0.03 0.00 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.01 -0.01 -0.04 -0.02 -0.00 0.06 0.05 -0.01 -0.01 -0.00 -0.01 0.01 -0.02 -0.01 -0.12 -0.03 0.02 0.02 0.05 0.01 0.00 -0.02 0.00 0.02 -0.02 0.00 0.01 -0.02 0.02 0.02 -0.02 0.02 -0.00 -0.01 -0.01 0.02 -0.02 0.02 -0.01 0.01 0.01 -0.02 -0.10 0.02 0.10 0.10 -0.12 0.14 0.07 0.08 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.21 -0.07 -0.03 -0.15 -0.03 0.15 -0.17 -0.34 -0.06 -0.17 0.49 0.20 0.55 0.10 -0.12 0.03 -0.01 -0.00 0.00 -0.03 0.02 0.02 -0.02 0.03 -0.00 -0.01 -0.02 -0.01 0.02 0.02 -0.05 0.08 -0.06 0.26 0.08 -0.01 -0.09 0.00 0.08 -0.35 -0.08 -0.02 -0.06 -0.22 -0.12 -0.05 -0.13 -0.07 -0.07 0.08 0.06 -0.11 -0.02 0.07 -0.04 0.08 0.12 -0.06 0.02 0.08 -0.04 -0.05 -0.01 0.00 0.03 0.12 -0.00 0.11 0.04 -0.02 -0.02 -0.03 0.08 0.05 0.03 0.10 -0.03 0.05 0.12 -0.03 -0.03 0.12 -0.11 -0.08 -0.09 -0.11 -0.05 0.19 -0.07 -0.08 -0.05 0.06 0.05 -0.07 0.11 0.16 0.11 -0.12 -0.03 -0.03 0.13 0.16 0.04 -0.01 -0.02 -0.02 0.00 0.01 0.00 0.18 0.03 0.00 0.12 0.00 0.07 0.03 0.02 0.05 -0.18 -0.09 -0.20 -0.01 -0.09 0.15 0.02 0.04 0.05 -0.08 -0.03 0.08 -0.13 -0.16 -0.12 -0.16 -0.07 -0.03 0.18 0.11 -0.01 0.00 -0.02 0.06 0.02 0.03 -0.22 -0.17 -0.14 -0.13 -0.09 -0.03 0.04 0.27 0.15 0.01 0.16 0.09 0.05 -0.09 -0.05 0.00 -0.06 0.03 -0.09 -0.08 -0.05 0.05 0.01 -0.06 0.04 0.01 0.02 0.01 0.05 0.16 -0.02 -0.08 -0.06 0.01 0.06 0.02 0.02 0.03 0.07 0.01 0.01 0.07 0.02 -0.02 -0.04 0.01 -0.07 -0.11 0.08 0.15 0.08 0.03 -0.05 -0.10 0.01 -0.08 -0.04 -0.13 -0.09 0.10 0.19 0.04 -0.28 0.18 0.13 0.14 -0.09 -0.06 -0.04 0.04 0.03 0.02 0.02 -0.08 -0.03 0.01 -0.15 -0.07 0.04 0.19 0.02 0.02 0.09 -0.06 -0.01 0.03 0.18 0.01 0.02 0.09 0.02 -0.04 -0.06 -0.01 -0.10 -0.20 0.12 0.23 0.12 -0.02 -0.23 -0.12 -0.01 -0.01 0.01 0.06 0.02 -0.02 -0.20 -0.15 -0.02 0.25 0.12 0.21 -0.04 0.02 -0.20 -0.15 0.02 -0.12 0.05 0.01 0.05 -0.02 -0.03 0.07 -0.11 -0.05 0.03 -0.05 0.06 0.09 -0.02 0.01 -0.02 -0.01 -0.02 -0.03 0.05 -0.02 -0.06 0.00 0.05 0.01 0.01 -0.01 -0.01 0.01 -0.03 -0.01 0.02 -0.02 0.02 0.02 -0.02 0.03 0.08 0.02 -0.13 0.04 -0.01 0.03 -0.09 0.00 0.04 -0.15 -0.01 0.12 -0.22 0.22 0.17 -0.07 -0.05 0.03 -0.08 -0.03 -0.10 0.12 0.12 0.05 0.19 0.09 0.02 0.13 -0.13 -0.19 0.09 0.29 0.02 0.08 -0.08 -0.11 -0.19 0.01 0.17 0.01 -0.03 -0.03 0.00 -0.02 0.02 0.02 -0.01 0.05 0.19 0.02 -0.19 -0.15 -0.02 0.15 -0.03 0.11 -0.05 -0.04 -0.07 0.05 0.25 -0.08 0.09 -0.04 -0.10 0.12 -0.03 -0.01 -0.09 -0.09 -0.01 -0.06 -0.00 0.01 0.03 0.06 -0.14 0.12 0.09 -0.08 -0.10 0.07 0.04 0.01 -0.00 -0.03 -0.00 0.04 -0.03 0.11 -0.04 -0.08 -0.12 -0.03 0.14 -0.00 0.08 0.03 0.04 -0.07 0.01 0.08 0.05 0.07 -0.04 -0.09 0.05 -0.07 0.01 -0.00 -0.06 -0.04 0.07 -0.09 -0.06 -0.00 0.02 0.15 -0.18 -0.16 0.14 0.07 -0.13 0.09 0.19 0.12 -0.06 -0.08 -0.14 0.05 0.10 0.06 -0.07 -0.18 -0.12 -0.07 -0.04 -0.04 -0.10 0.21 -0.07 -0.09 0.33 0.00 0.14 0.11 0.19 -0.12 -0.02 0.12 0.11 0.10 -0.07 -0.15 0.05 -0.12 0.05 0.01 -0.08 -0.09 -0.00 0.08 0.02 -0.04 -0.00 -0.07 0.04 0.04 0.01 0.05 -0.10 0.15 0.08 -0.03 -0.04 -0.09 -0.03 -0.05 -0.07 -0.02 -0.08 0.03 0.02 0.05 0.09 -0.04 0.02 -0.02 -0.08 0.02 0.01 -0.07 0.00 0.03 -0.03 0.04 0.15 0.19 0.05 -0.07 0.04 0.04 -0.10 0.05 -0.02 0.07 0.16 0.07 0.16 0.25 -0.03 -0.03 0.03 0.05 -0.09 -0.18 -0.09 -0.06 -0.03 -0.03 -0.14 -0.21 -0.05 0.03 0.02 0.02 -0.02 -0.09 -0.06 0.09 -0.02 -0.00 -0.03 -0.12 0.07 0.06 -0.07 -0.07 0.06 -0.04 0.06 -0.11 0.05 0.06 -0.09 0.03 0.04 -0.13 0.05 0.05 -0.15 0.06 0.01 -0.10 -0.00 0.10 0.24 0.40 -0.03 -0.02 0.09 0.11 -0.17 -0.31 -0.13 -0.12 -0.04 -0.04 0.10 0.04 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.04 0.03 -0.03 -0.05 0.02 -0.02 -0.01 0.07 -0.07 -0.07 0.04 -0.05 0.05 -0.02 0.03 -0.00 0.01 -0.01 0.03 0.03 -0.01 -0.02 0.02 -0.02 0.01 -0.13 0.10 -0.00 0.01 0.00 0.00 0.00 0.07 0.02 -0.07 0.03 -0.00 0.01 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.07 0.04 -0.05 -0.00 -0.01 -0.00 -0.04 -0.03 0.02 0.04 0.05 -0.04 -0.02 -0.00 0.01 -0.05 0.05 -0.04 -0.22 -0.15 0.56 0.30 -0.55 0.04 -0.06 -0.06 0.04 -0.03 0.04 0.13 0.02 -0.16 0.05 0.02 -0.10 0.06 0.02 -0.05 -0.08 0.01 0.01 0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.15 0.07 -0.08 -0.09 -0.08 0.06 0.15 0.27 -0.12 -0.22 0.04 -0.01 -0.04 -0.02 0.03 -0.02 -0.03 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.01 0.04 0.00 -0.03 0.03 0.00 -0.01 0.01 0.01 0.02 -0.03 -0.01 0.02 -0.03 -0.02 0.05 -0.03 0.02 0.05 -0.04 0.09 -0.04 -0.03 0.04 -0.26 0.10 0.11 -0.28 0.14 0.01 0.01 -0.00 0.02 -0.30 0.16 0.00 -0.00 0.00 -0.03 -0.01 0.07 0.02 -0.04 0.02 0.02 -0.04 0.05 -0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 0.07 -0.02 0.00 0.01 -0.06 -0.01 0.09 -0.03 -0.02 0.07 -0.04 -0.01 0.04 0.02 0.22 0.04 -0.11 -0.11 -0.37 0.13 0.29 -0.34 0.18 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.05 0.02 -0.00 0.01 0.00 -0.02 0.01 0.09 0.08 -0.10 -0.07 -0.00 0.02 -0.01 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.01 0.02 -0.05 0.01 -0.00 0.12 0.05 -0.18 0.07 0.01 -0.07 0.02 0.01 0.05 -0.02 -0.05 0.09 -0.10 -0.06 0.19 -0.11 -0.03 0.01 0.00 0.04 0.08 0.05 -0.03 0.01 0.03 0.04 0.01 -0.05 0.01 0.01 -0.01 -0.00 -0.03 -0.05 -0.01 -0.01 0.00 0.01 -0.03 0.15 0.04 -0.26 0.18 0.05 -0.32 -0.00 -0.09 -0.06 0.27 0.11 -0.31 -0.03 -0.03 0.20 -0.11 -0.05 0.13 -0.14 -0.08 0.28 -0.14 -0.09 0.27 -0.13 -0.01 0.16 0.03 0.05 0.13 0.13 -0.04 0.04 0.10 0.08 -0.01 -0.06 0.03 0.01 -0.02 -0.02 -0.02 0.01 -0.00 0.05 -0.01 0.01 -0.02 0.01 -0.05 -0.07 -0.09 0.06 0.01 0.01 0.01 0.01 0.02 0.02 0.01 0.02 0.01 -0.01 -0.01 0.00 -0.07 -0.02 0.10 0.11 0.02 -0.03 -0.02 0.01 -0.01 -0.03 -0.06 0.01 -0.11 -0.03 -0.05 0.14 0.10 -0.03 0.00 -0.01 0.06 -0.07 -0.08 -0.05 -0.03 0.14 0.06 0.04 0.07 -0.07 -0.04 -0.04 0.01 0.01 0.01 -0.01 0.00 -0.06 0.02 -0.00 -0.01 0.05 0.19 0.06 -0.11 -0.12 0.23 -0.18 -0.07 -0.17 0.00 -0.05 -0.19 -0.07 0.08 -0.03 -0.26 -0.03 -0.02 -0.17 0.33 0.31 -0.03 -0.17 0.02 -0.03 -0.03 0.04 -0.01 0.04 -0.20 -0.09 0.01 0.31 0.10 0.13 0.24 -0.13 -0.02 -0.06 0.01 0.02 0.02 0.02 -0.01 -0.02 -0.02 -0.01 -0.02 -0.03 -0.01 0.01 -0.04 -0.05 -0.08 0.06 -0.02 -0.02 -0.01 -0.01 -0.00 -0.03 -0.01 -0.00 -0.03 0.00 0.00 0.04 -0.01 0.00 0.08 0.06 0.02 0.01 -0.06 0.00 0.02 -0.02 -0.02 0.06 0.05 0.15 -0.03 0.09 0.05 -0.02 0.02 -0.02 0.07 0.08 0.24 0.01 -0.06 -0.14 0.04 -0.06 -0.15 0.01 0.06 0.07 -0.02 -0.01 -0.01 -0.00 0.04 0.03 -0.02 0.00 0.00 0.05 0.11 0.06 -0.05 -0.14 0.17 -0.10 -0.11 -0.13 0.01 -0.03 -0.06 0.00 0.01 -0.02 -0.18 -0.02 -0.04 -0.12 0.23 0.18 -0.03 -0.07 -0.01 -0.03 0.02 0.01 -0.00 0.04 -0.12 -0.03 -0.21 -0.42 0.06 -0.18 -0.50 0.01 0.07 0.08 -0.04 -0.02 -0.01 -0.02 0.01 0.01 0.06 0.08 -0.05 0.22 0.03 -0.01 0.09 0.09 0.01 0.16 0.01 -0.01 0.00 0.01 0.01 0.04 0.02 0.02 0.03 -0.01 -0.01 -0.09 0.01 -0.06 0.07 -0.01 -0.04 0.05 -0.06 -0.02 -0.05 -0.01 -0.02 -0.26 -0.02 0.07 0.01 -0.03 -0.03 -0.00 0.01 -0.01 -0.22 0.13 0.18 -0.25 -0.10 0.05 -0.21 -0.05 -0.03 -0.23 -0.17 0.13 0.03 0.01 0.02 -0.05 -0.12 -0.04 0.04 -0.01 -0.01 0.09 -0.04 -0.07 -0.02 -0.05 0.07 0.00 -0.11 -0.10 -0.04 0.01 0.08 -0.03 -0.10 -0.04 -0.01 -0.06 -0.04 -0.01 0.00 -0.01 -0.03 0.04 -0.03 -0.02 0.05 -0.00 0.02 0.00 0.04 -0.18 -0.08 -0.05 -0.36 -0.21 -0.11 -0.32 -0.11 0.17 0.04 0.03 0.03 0.04 -0.02 -0.03 -0.02 0.05 -0.03 -0.02 -0.03 0.02 -0.06 0.13 0.05 0.06 0.07 -0.12 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.09 -0.07 -0.17 -0.04 0.06 0.02 -0.03 -0.04 -0.01 0.02 0.02 0.06 -0.14 0.05 0.01 -0.01 -0.02 0.01 0.00 -0.01 0.17 -0.06 0.08 -0.07 -0.15 0.07 0.16 0.00 -0.01 -0.10 -0.01 0.02 -0.00 -0.01 0.00 -0.00 0.05 -0.07 0.01 0.00 0.00 -0.15 -0.07 0.04 0.03 0.08 -0.16 0.20 -0.16 0.09 -0.03 0.06 0.27 0.05 -0.22 -0.04 0.23 0.23 0.09 0.15 -0.22 -0.27 0.05 0.06 0.01 0.03 -0.01 -0.07 -0.03 -0.01 0.04 -0.16 -0.22 0.12 0.26 0.07 -0.06 -0.23 0.06 0.04 -0.01 -0.03 -0.01 0.01 0.01 -0.00 0.00 0.02 0.01 0.02 -0.01 -0.02 -0.02 0.03 -0.06 0.04 -0.01 -0.03 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.03 0.01 0.01 0.03 0.06 0.02 0.04 -0.01 -0.01 0.04 -0.06 -0.01 0.04 0.05 0.05 -0.00 0.06 0.20 0.00 -0.02 -0.02 -0.00 0.01 -0.01 -0.01 -0.10 -0.21 -0.05 0.00 0.08 -0.01 -0.04 -0.07 -0.06 -0.09 -0.13 -0.02 -0.02 -0.02 -0.00 0.14 0.34 -0.02 0.01 0.01 0.04 -0.02 0.02 0.01 -0.09 0.06 -0.00 -0.09 -0.06 0.04 0.06 0.12 0.07 -0.00 0.04 -0.01 -0.03 -0.03 -0.01 0.01 -0.00 -0.02 0.03 -0.02 -0.01 0.03 -0.01 0.02 0.00 0.03 -0.07 -0.09 -0.10 -0.02 -0.13 -0.26 -0.11 -0.30 -0.64 -0.04 -0.07 -0.05 -0.02 0.02 0.02 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.05 0.02 -0.13 -0.09 0.07 -0.02 0.00 0.03 0.02 -0.00 -0.04 -0.03 0.00 0.02 0.02 -0.02 0.10 0.00 0.17 -0.05 0.03 0.03 -0.03 0.15 0.00 0.12 0.10 0.00 -0.03 -0.02 0.01 -0.15 -0.10 0.00 -0.01 -0.00 0.02 -0.02 -0.00 -0.00 -0.05 -0.02 0.02 0.02 0.03 -0.01 0.01 0.04 -0.00 -0.04 -0.03 0.00 -0.02 -0.07 0.00 0.01 0.01 0.18 -0.19 0.18 -0.04 -0.23 0.47 -0.23 -0.05 -0.12 0.03 0.15 0.17 0.04 0.08 0.10 -0.08 -0.24 -0.14 -0.06 -0.03 0.01 -0.06 0.15 -0.08 -0.05 0.15 0.00 0.11 -0.04 0.25 -0.01 -0.03 0.04 0.04 0.07 0.12 -0.03 0.08 0.16 -0.01 -0.12 -0.09 0.00 0.02 0.02 0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.03 -0.01 -0.02 0.04 -0.15 0.02 0.01 0.13 0.09 -0.02 -0.12 -0.10 -0.00 0.08 0.06 0.05 0.01 0.10 -0.05 0.03 -0.08 0.02 -0.07 -0.15 0.03 0.16 0.18 0.01 0.01 -0.02 0.01 0.09 0.05 -0.01 0.01 -0.01 -0.01 -0.01 -0.04 -0.04 0.01 -0.06 -0.00 -0.01 0.05 -0.03 0.01 0.05 -0.01 -0.12 -0.11 -0.02 -0.05 -0.07 -0.01 0.02 0.02 -0.08 0.15 -0.13 0.10 0.01 -0.35 0.15 0.03 0.03 0.01 0.14 0.18 0.08 0.17 0.20 -0.01 0.07 0.04 0.01 0.08 0.07 0.01 -0.08 0.02 0.02 -0.09 0.02 -0.08 0.04 -0.16 -0.05 0.03 -0.00 -0.00 0.05 0.19 0.00 0.06 0.20 -0.04 -0.40 -0.31 -0.01 0.02 0.03 0.01 0.02 -0.01 -0.03 0.00 -0.00 0.02 -0.01 0.03 0.00 0.04 0.00 -0.03 0.18 0.15 0.05 -0.09 -0.07 0.07 0.10 0.06 -0.05 -0.05 -0.07 -0.01 -0.00 0.03 -0.02 0.04 0.03 -0.14 -0.07 -0.08 -0.05 -0.09 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.08 -0.00 0.08 0.16 -0.13 0.11 -0.11 0.09 -0.08 0.12 0.02 -0.07 0.04 -0.14 -0.08 0.06 0.08 0.04 0.06 -0.01 -0.02 -0.00 -0.02 0.03 -0.04 0.04 0.06 -0.02 0.00 0.01 -0.22 -0.12 -0.11 -0.23 -0.10 -0.11 0.01 0.01 0.01 0.00 -0.02 -0.02 0.01 0.00 0.01 -0.00 0.01 -0.01 0.01 -0.00 0.02 0.17 -0.13 0.10 -0.13 0.02 -0.23 -0.01 0.01 -0.20 0.05 -0.47 -0.35 0.05 -0.09 -0.07 -0.01 -0.04 0.02 0.04 -0.01 0.00 0.03 -0.04 0.06 -0.05 0.11 -0.05 -0.00 0.14 0.11 0.01 -0.06 -0.03 0.02 0.08 0.06 0.04 -0.04 -0.06 -0.00 -0.01 0.06 -0.03 0.08 0.07 -0.02 -0.11 -0.13 0.06 0.11 -0.07 -0.01 -0.03 -0.02 0.00 -0.01 0.01 0.13 0.08 -0.00 -0.20 0.25 -0.07 0.17 -0.16 0.04 -0.15 -0.05 0.00 0.00 -0.10 -0.07 -0.07 -0.06 0.06 0.01 -0.02 -0.02 0.02 -0.06 0.08 -0.07 0.04 0.16 -0.06 -0.02 -0.00 -0.11 -0.16 -0.18 -0.12 -0.12 -0.16 0.01 -0.00 -0.01 -0.00 -0.03 -0.03 0.01 0.02 0.00 -0.00 0.03 -0.01 0.03 -0.02 0.06 -0.20 0.26 -0.08 0.17 -0.19 -0.04 0.04 -0.15 -0.03 -0.02 -0.37 -0.27 0.01 -0.10 -0.08 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.09 -0.07 0.01 0.19 0.15 -0.00 0.20 0.16 -0.00 0.01 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.03 0.02 0.01 -0.00 -0.00 0.01 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 0.01 0.01 0.00 0.01 -0.02 -0.08 -0.06 0.00 -0.00 -0.01 -0.03 -0.21 -0.17 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.05 0.03 0.02 0.07 0.03 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.01 -0.01 0.02 0.04 -0.00 0.02 0.03 -0.05 -0.23 -0.16 -0.05 -0.65 -0.51 0.01 0.03 -0.01 0.02 0.01 -0.00 0.03 -0.05 0.04 -0.01 0.10 -0.07 0.06 0.07 0.05 -0.06 -0.04 -0.00 -0.08 0.00 0.01 0.12 0.01 -0.00 -0.03 -0.01 0.06 -0.02 0.04 0.03 0.23 -0.12 -0.15 0.04 0.06 0.24 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.09 -0.14 -0.16 0.03 -0.11 -0.08 -0.12 0.06 0.07 0.01 0.07 0.10 -0.06 0.00 -0.03 -0.05 -0.06 -0.13 -0.07 0.00 0.02 -0.01 -0.04 0.05 -0.04 0.05 0.07 0.02 -0.08 0.01 0.14 -0.16 -0.16 0.18 -0.11 -0.16 0.05 0.06 0.04 0.01 -0.03 -0.06 0.04 -0.01 0.03 0.00 0.01 -0.04 0.01 0.00 -0.01 -0.03 -0.24 -0.28 -0.11 0.21 0.42 -0.03 0.11 0.17 -0.15 -0.13 -0.08 -0.05 0.04 0.01 0.02 0.03 -0.02 0.03 0.01 -0.01 0.00 -0.10 0.04 -0.05 0.07 -0.08 0.08 0.01 -0.00 -0.06 -0.02 0.01 -0.09 -0.00 0.02 0.12 0.01 0.02 -0.02 -0.01 0.03 -0.02 0.03 0.01 0.26 0.04 0.04 0.06 -0.14 -0.25 0.00 0.01 0.01 0.00 0.00 0.00 -0.07 -0.02 0.20 0.02 0.00 0.06 -0.12 -0.04 -0.04 -0.01 0.00 -0.13 -0.06 0.02 -0.03 -0.09 0.03 0.12 -0.08 -0.01 0.02 -0.02 0.00 0.03 -0.01 0.02 0.01 0.02 -0.05 0.00 0.27 0.04 0.01 0.30 0.10 0.07 -0.02 0.01 -0.01 -0.01 0.02 0.04 -0.01 -0.01 0.00 0.00 -0.01 0.02 -0.01 0.01 -0.01 -0.06 0.12 0.53 -0.10 -0.15 -0.33 0.01 0.07 0.04 -0.14 -0.02 -0.02 -0.06 0.02 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.06 0.11 0.02 0.05 -0.06 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.04 -0.02 0.02 0.01 -0.01 0.01 0.02 0.09 -0.02 -0.06 0.03 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.02 0.00 -0.01 0.00 0.00 -0.00 -0.06 0.14 0.00 -0.00 0.05 -0.10 0.07 -0.05 0.01 -0.01 0.04 0.06 0.00 -0.02 0.01 -0.37 -0.18 -0.36 -0.09 0.08 0.48 -0.29 0.16 -0.26 -0.02 -0.13 0.36 -0.12 -0.04 0.14 0.01 -0.02 -0.04 0.00 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.06 0.03 -0.08 -0.02 0.01 -0.01 0.08 -0.01 0.02 -0.06 0.08 0.09 0.07 0.04 -0.05 -0.04 0.02 -0.09 -0.00 0.01 -0.06 0.01 -0.01 0.01 0.01 -0.02 -0.00 0.01 0.02 0.27 -0.04 -0.11 -0.18 0.03 -0.07 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.06 0.26 -0.08 -0.04 -0.08 0.02 0.11 0.17 -0.09 -0.02 -0.24 0.06 -0.05 0.03 -0.02 0.28 0.06 -0.01 -0.07 -0.01 0.02 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 0.09 0.03 0.27 -0.01 0.04 0.32 -0.09 -0.12 -0.04 -0.03 -0.05 -0.01 -0.00 0.04 -0.04 0.03 -0.04 -0.00 -0.01 0.05 -0.01 -0.01 0.04 0.21 0.19 0.17 -0.06 0.03 -0.08 -0.22 -0.08 0.25 -0.17 -0.16 -0.11 -0.04 0.03 -0.01 0.01 0.02 -0.01 0.02 0.00 -0.00 -0.05 0.17 -0.07 0.00 -0.16 0.19 0.02 0.03 0.02 0.00 -0.02 0.02 -0.02 0.00 0.00 -0.00 0.07 -0.08 -0.03 0.01 -0.01 -0.03 0.00 0.06 0.05 -0.04 -0.16 0.05 -0.02 -0.00 0.06 -0.02 -0.04 0.03 -0.01 -0.01 -0.00 -0.10 0.05 0.01 0.01 -0.03 -0.01 -0.08 0.03 0.00 0.07 -0.06 -0.02 -0.01 0.01 -0.10 -0.00 0.03 -0.01 -0.00 0.00 -0.04 0.05 -0.03 0.03 0.06 -0.10 -0.03 0.23 0.19 -0.01 -0.02 0.11 0.06 -0.31 -0.25 -0.23 -0.03 -0.24 -0.02 -0.02 0.29 -0.22 0.14 -0.22 -0.01 -0.10 0.28 -0.10 -0.04 0.11 -0.07 0.02 0.18 0.08 -0.02 -0.01 0.07 0.13 0.13 -0.05 -0.05 -0.01 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 0.02 -0.03 -0.02 -0.01 -0.00 0.01 0.01 -0.01 0.02 -0.00 -0.00 0.01 -0.00 0.03 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.04 -0.03 0.00 0.00 0.04 0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.03 -0.08 -0.00 0.00 0.01 -0.00 -0.05 -0.11 0.01 -0.00 0.00 0.00 0.02 0.05 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 -0.05 -0.02 -0.05 -0.04 -0.06 -0.07 0.03 0.02 0.01 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.02 0.21 0.51 -0.01 -0.00 -0.01 0.04 0.32 0.73 0.03 0.01 0.01 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 0.04 0.03 0.01 -0.00 0.01 -0.01 0.04 0.03 0.01 0.01 -0.01 -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 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.15 -0.11 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.01 0.01 -0.02 -0.00 0.01 0.01 -0.03 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.01 0.10 0.78 0.56 0.02 0.11 0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.07 -0.08 0.14 0.03 -0.06 0.01 0.00 0.00 -0.01 0.02 -0.03 0.03 -0.01 -0.00 -0.00 -0.04 0.04 -0.05 0.11 0.05 -0.02 -0.01 0.09 -0.10 -0.00 0.11 -0.08 0.00 0.01 0.02 -0.03 -0.03 -0.03 -0.03 -0.04 0.03 0.01 -0.02 0.01 0.00 -0.01 -0.00 0.01 -0.02 -0.00 0.00 0.01 -0.02 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.01 0.01 0.01 0.05 0.10 0.09 -0.04 -0.01 0.03 -0.23 0.24 -0.25 -0.06 0.16 0.37 0.14 -0.31 -0.19 0.12 -0.15 0.10 -0.04 0.15 -0.24 0.19 -0.03 0.17 -0.03 0.19 -0.26 0.21 -0.05 0.13 -0.01 -0.01 0.03 0.04 0.02 0.06 0.01 0.05 0.07 -0.04 -0.03 0.01 0.03 -0.02 -0.07 -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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.05 0.00 0.01 0.02 -0.01 -0.07 -0.16 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.02 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.02 -0.06 0.04 0.39 0.90 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 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.03 0.02 0.01 0.03 0.02 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -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 0.01 -0.00 0.01 0.02 0.01 -0.00 -0.00 0.00 -0.01 -0.14 -0.11 0.00 0.01 0.02 -0.00 -0.01 0.00 -0.02 0.01 -0.03 0.01 -0.01 -0.02 -0.01 0.02 0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.02 0.01 0.01 0.01 -0.01 0.02 -0.01 0.02 -0.01 0.03 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.11 -0.08 0.05 0.77 0.59 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.10 0.17 0.05 0.03 -0.03 -0.03 0.02 0.01 0.03 -0.02 0.02 -0.04 -0.00 -0.01 0.00 -0.03 -0.09 0.11 0.05 0.09 0.01 0.02 0.02 -0.11 0.05 -0.16 0.06 -0.01 -0.02 -0.02 -0.02 -0.05 -0.07 0.01 -0.08 0.02 0.00 -0.01 0.01 0.01 0.01 0.00 0.01 -0.03 0.01 0.02 0.04 -0.00 0.01 0.00 -0.04 -0.02 -0.01 -0.00 -0.01 0.02 0.02 -0.02 0.12 0.15 0.01 -0.12 0.05 -0.12 0.02 -0.26 0.13 -0.21 -0.41 -0.08 0.31 0.19 -0.02 0.01 -0.08 -0.04 0.08 -0.14 0.03 0.14 -0.01 -0.05 0.17 -0.06 0.19 -0.14 0.38 -0.01 -0.01 0.00 0.03 -0.01 0.02 0.04 -0.02 -0.11 0.02 0.09 0.03 -0.05 -0.15 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 -0.05 -0.08 -0.00 -0.03 0.02 -0.02 -0.03 -0.00 -0.01 0.00 -0.00 0.03 0.01 -0.02 0.12 0.04 -0.03 -0.06 0.09 0.11 -0.06 -0.01 0.00 -0.04 0.03 0.01 0.06 0.01 -0.01 -0.05 0.05 -0.08 0.03 -0.14 0.06 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.04 0.06 -0.02 -0.03 -0.07 0.03 0.01 -0.01 0.02 0.03 0.00 -0.00 -0.00 0.01 -0.01 -0.06 0.21 -0.02 -0.00 0.08 -0.16 0.11 -0.01 0.18 -0.08 0.01 0.02 -0.09 -0.06 -0.03 -0.10 0.29 -0.16 -0.10 0.24 -0.17 0.03 0.19 0.01 -0.06 0.20 -0.00 0.25 -0.21 0.57 -0.01 0.00 -0.01 -0.07 0.04 -0.01 -0.06 -0.06 0.04 -0.00 -0.03 0.02 -0.02 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.01 0.03 -0.01 -0.02 0.01 0.01 -0.10 0.12 -0.20 -0.03 0.07 0.30 0.17 -0.25 0.06 0.04 -0.01 0.02 -0.04 -0.01 0.01 0.03 -0.03 0.02 -0.03 0.02 0.03 0.01 -0.01 0.01 -0.02 0.03 -0.01 0.04 -0.03 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 -0.02 0.03 0.13 -0.10 0.10 0.01 0.00 -0.00 -0.23 0.10 -0.09 0.03 -0.10 0.07 -0.02 -0.02 0.06 -0.13 0.12 -0.13 0.11 0.00 -0.01 -0.13 -0.05 -0.03 0.03 -0.05 0.05 0.03 -0.08 0.06 -0.03 -0.04 -0.03 0.02 -0.06 0.01 -0.08 0.06 -0.15 -0.01 0.02 0.07 -0.02 0.02 -0.00 -0.04 -0.05 -0.06 -0.34 -0.17 0.32 -0.42 -0.10 0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 0.04 0.02 -0.01 -0.05 -0.01 -0.03 -0.01 -0.03 0.03 0.03 -0.04 -0.03 -0.03 0.04 0.18 0.02 0.03 0.01 -0.05 0.03 0.01 0.09 -0.05 -0.06 -0.01 -0.01 0.09 0.01 -0.01 0.00 -0.02 0.04 0.01 0.05 -0.04 -0.01 -0.01 0.02 -0.02 -0.02 -0.08 -0.06 0.07 -0.04 -0.04 -0.07 0.11 -0.02 0.00 0.01 0.05 0.00 -0.01 0.05 -0.01 0.00 0.02 -0.21 0.20 -0.05 -0.04 0.15 -0.25 0.19 -0.27 -0.14 -0.05 -0.05 -0.12 -0.08 -0.05 0.01 0.08 0.02 0.05 -0.17 0.07 -0.09 0.01 -0.10 0.02 -0.09 0.10 -0.13 0.05 -0.12 -0.01 0.19 0.45 -0.09 0.08 0.02 -0.09 -0.24 -0.32 0.07 -0.00 -0.04 0.06 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.03 0.00 0.00 0.01 0.00 -0.00 -0.02 0.02 0.01 0.01 -0.01 -0.05 0.01 0.02 0.01 0.03 -0.04 -0.01 -0.06 0.04 0.00 -0.00 -0.02 -0.03 0.01 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.02 0.00 0.01 0.00 0.00 -0.05 -0.10 0.02 -0.03 -0.00 0.02 0.06 0.07 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.14 -0.13 0.04 0.02 -0.10 0.17 -0.12 0.18 -0.00 0.00 0.03 0.04 -0.01 -0.02 0.02 -0.12 0.01 -0.03 0.12 -0.03 0.07 -0.03 0.08 -0.01 0.05 -0.10 0.07 -0.01 0.02 0.02 0.26 0.66 0.03 0.00 0.07 -0.00 -0.18 -0.48 -0.01 0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.08 -0.03 -0.05 0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.05 0.06 -0.00 0.01 -0.02 -0.10 -0.07 -0.03 -0.06 -0.03 0.09 0.05 0.06 -0.08 0.02 0.05 0.01 -0.06 -0.00 0.04 -0.07 0.05 0.00 0.06 -0.02 0.01 0.00 0.03 -0.02 0.01 -0.02 -0.03 0.04 -0.05 0.02 0.03 0.07 -0.01 0.01 0.01 -0.02 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.04 -0.29 0.15 -0.07 -0.06 0.20 -0.21 0.05 -0.35 -0.00 0.06 0.10 0.14 0.04 0.05 -0.06 0.48 -0.08 0.03 -0.19 -0.03 -0.15 0.12 -0.16 0.02 -0.09 0.28 -0.09 -0.06 0.16 0.01 0.08 0.21 0.02 -0.05 0.05 0.05 0.01 -0.13 -0.01 0.01 -0.01 0.02 0.04 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.06 0.01 0.04 -0.08 -0.13 -0.01 0.02 -0.05 0.02 -0.11 0.14 0.01 0.03 -0.04 0.06 -0.12 0.15 -0.04 0.04 -0.19 0.02 0.10 0.21 -0.04 0.05 -0.05 0.03 -0.01 -0.01 -0.08 0.08 -0.15 0.08 -0.03 0.15 -0.00 -0.01 0.00 -0.01 0.03 0.01 -0.03 0.03 -0.01 0.00 -0.03 0.00 0.02 0.03 -0.03 0.02 -0.00 0.00 -0.04 0.00 -0.00 -0.02 -0.11 -0.07 0.05 -0.09 0.34 0.07 -0.25 0.08 -0.29 -0.03 0.13 0.18 -0.12 -0.04 -0.04 0.03 -0.12 -0.03 -0.06 -0.13 0.05 -0.24 0.17 0.13 -0.27 0.25 -0.08 0.01 -0.13 -0.02 -0.02 -0.10 -0.04 0.02 -0.01 0.03 -0.02 0.06 0.04 0.03 -0.05 0.08 0.10 -0.13 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.04 -0.03 -0.03 0.09 0.05 0.01 0.04 -0.08 0.05 -0.22 0.28 -0.01 0.05 -0.06 0.05 -0.02 0.10 0.03 -0.00 0.08 -0.01 -0.09 -0.12 -0.07 -0.00 -0.04 0.04 -0.02 -0.02 0.07 -0.09 0.11 -0.06 0.02 -0.13 -0.01 -0.02 0.01 -0.01 0.04 0.00 -0.03 0.04 -0.01 -0.00 -0.03 0.01 0.06 0.12 -0.14 0.02 -0.00 -0.00 -0.08 -0.01 0.02 -0.03 0.15 0.06 0.01 -0.00 -0.21 0.07 -0.02 -0.01 -0.33 -0.12 -0.03 0.09 -0.02 -0.00 0.04 -0.09 0.10 0.03 0.01 0.10 -0.04 0.18 -0.14 -0.11 0.22 -0.21 0.06 -0.01 0.10 -0.01 -0.00 -0.12 -0.03 0.03 -0.02 0.04 -0.03 0.06 0.20 0.13 -0.23 0.17 0.21 -0.29 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.03 0.04 -0.07 0.12 -0.15 -0.20 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.15 -0.03 0.03 -0.01 0.10 -0.23 0.24 0.17 0.01 0.05 0.07 -0.03 0.01 0.04 0.08 -0.10 0.14 -0.07 0.02 -0.14 0.01 0.07 -0.04 0.01 -0.04 -0.00 0.01 -0.04 0.01 0.01 0.05 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.14 0.06 -0.06 0.29 -0.18 0.05 0.16 0.40 0.01 0.06 0.07 0.07 0.08 0.10 0.05 -0.13 0.12 0.05 -0.00 0.15 -0.03 0.19 -0.14 -0.12 0.24 -0.23 0.07 -0.01 0.11 -0.03 -0.03 0.12 -0.07 -0.09 0.06 -0.01 0.05 -0.04 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.05 -0.04 -0.02 0.08 0.00 -0.03 0.02 -0.03 -0.00 0.05 -0.07 0.03 -0.01 0.01 0.02 -0.14 0.18 -0.00 0.01 -0.00 0.03 -0.05 -0.04 0.01 0.09 -0.14 -0.01 -0.04 -0.02 0.01 -0.03 0.07 -0.01 -0.01 -0.06 -0.00 0.03 -0.01 -0.01 0.03 0.01 -0.01 0.00 -0.00 0.02 0.02 -0.01 -0.06 -0.12 0.16 0.01 -0.01 0.00 0.05 0.01 -0.02 -0.02 0.04 0.02 0.02 -0.06 -0.01 0.12 -0.22 -0.02 -0.31 0.01 0.23 0.48 -0.20 -0.11 0.01 0.11 0.04 0.03 -0.06 0.02 -0.07 0.15 -0.13 -0.06 0.11 -0.02 0.02 -0.05 0.15 -0.05 -0.04 -0.07 -0.08 -0.04 0.02 0.09 0.00 0.01 -0.29 -0.14 0.29 -0.04 -0.05 0.10 -0.00 -0.03 0.01 0.01 0.00 -0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.15 0.10 0.09 0.00 -0.00 -0.01 0.01 -0.02 -0.02 -0.04 -0.03 -0.03 -0.01 0.03 -0.06 -0.00 0.01 -0.02 0.00 0.00 0.01 0.03 0.28 -0.12 0.09 -0.18 0.09 0.03 -0.13 0.06 -0.04 0.11 -0.05 0.01 0.01 -0.01 -0.09 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.02 0.01 0.02 -0.04 -0.00 -0.02 0.03 -0.03 -0.11 -0.07 -0.06 -0.16 -0.09 -0.09 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.03 0.02 0.01 -0.02 0.01 -0.01 0.01 -0.03 -0.10 -0.37 0.05 -0.33 -0.39 0.17 -0.41 0.26 -0.07 0.08 0.02 -0.04 0.02 0.02 -0.03 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.07 -0.02 -0.03 -0.01 -0.05 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.03 -0.18 0.19 0.05 0.12 0.05 0.00 0.00 0.02 0.01 0.02 0.00 0.01 0.05 -0.11 -0.03 -0.04 0.02 -0.01 0.01 0.03 -0.01 0.02 -0.01 -0.00 -0.01 0.02 -0.01 -0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 -0.00 -0.26 0.36 0.10 -0.04 -0.10 0.39 -0.02 -0.24 -0.28 -0.01 0.01 0.01 0.01 0.00 0.01 0.02 -0.45 0.02 0.05 -0.27 0.16 0.06 -0.09 0.08 -0.00 0.00 -0.14 0.02 0.04 -0.12 0.04 0.01 0.02 0.03 0.05 -0.02 0.03 -0.04 0.01 -0.01 -0.01 0.01 -0.00 0.00 0.01 0.01 0.01 -0.00 -0.03 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.02 -0.04 -0.03 0.02 0.02 0.01 0.00 -0.01 0.00 0.01 0.02 -0.00 -0.03 0.02 0.02 -0.01 -0.03 -0.01 0.01 0.02 -0.06 -0.07 0.03 -0.12 0.06 -0.02 -0.01 -0.09 0.04 0.03 0.12 -0.06 0.00 0.00 -0.00 0.31 0.01 -0.02 -0.00 0.00 -0.00 -0.06 0.06 0.06 -0.03 0.01 0.05 -0.00 -0.04 -0.04 0.01 0.01 -0.00 -0.02 -0.01 0.00 -0.01 -0.12 -0.03 -0.01 0.00 0.03 0.04 -0.07 0.07 0.01 -0.02 -0.04 0.01 0.03 -0.07 -0.44 -0.16 0.09 -0.47 -0.44 0.21 -0.19 0.23 -0.09 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.07 0.03 0.00 -0.03 -0.03 0.01 -0.02 0.03 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.11 0.06 -0.02 0.06 -0.15 0.08 0.03 0.08 -0.01 -0.03 -0.02 -0.02 0.01 -0.02 -0.04 -0.00 0.15 0.02 -0.06 -0.11 -0.02 -0.05 0.02 -0.01 0.01 0.00 0.02 -0.02 0.01 -0.00 0.01 -0.00 0.01 0.02 -0.03 0.05 0.01 -0.01 -0.00 -0.01 0.01 0.03 0.10 -0.35 0.04 -0.08 0.25 -0.01 -0.07 -0.06 0.10 0.02 0.01 -0.22 -0.09 -0.09 0.08 0.24 0.18 0.09 -0.23 -0.04 -0.16 0.33 -0.30 -0.10 0.17 0.08 0.01 -0.13 0.34 0.02 0.02 -0.04 0.04 -0.01 0.00 -0.11 0.05 -0.02 0.06 0.04 -0.05 -0.03 -0.04 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.05 -0.01 0.02 -0.04 0.00 0.00 -0.01 -0.07 0.09 -0.00 -0.02 -0.03 -0.01 -0.02 -0.03 0.02 0.00 0.01 0.04 -0.00 0.01 0.01 0.00 0.00 0.02 0.02 0.02 -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 0.06 -0.07 0.09 -0.00 -0.00 0.00 -0.07 0.13 -0.16 -0.02 -0.00 -0.03 -0.03 0.03 0.06 0.00 -0.04 -0.03 0.09 0.01 -0.01 0.08 0.03 0.03 -0.01 0.02 -0.00 -0.00 0.07 0.02 0.01 0.04 -0.01 -0.02 0.05 -0.03 0.04 -0.02 0.05 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.61 0.01 -0.12 0.22 0.39 -0.53 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.05 -0.05 -0.05 0.06 -0.03 -0.06 -0.03 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 0.15 0.18 0.03 0.09 0.12 -0.09 0.01 -0.04 0.01 -0.04 -0.05 -0.10 0.01 -0.04 -0.06 -0.07 -0.06 0.03 0.06 0.03 -0.07 -0.09 0.05 0.02 0.02 -0.00 0.07 -0.05 0.02 -0.02 0.02 -0.00 0.01 -0.04 0.05 0.04 0.02 -0.01 -0.01 0.03 -0.04 0.08 0.00 0.11 0.15 -0.16 -0.23 -0.03 0.21 0.12 -0.11 -0.10 -0.06 0.04 -0.00 -0.02 0.05 -0.09 0.02 0.02 -0.29 -0.05 -0.04 -0.15 0.01 0.09 -0.20 0.13 -0.14 0.08 -0.18 0.31 0.22 -0.15 0.26 0.08 -0.05 -0.30 0.12 -0.04 0.11 -0.01 0.02 0.05 0.08 -0.11 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 0.02 0.02 0.00 0.01 -0.01 0.03 -0.01 0.01 -0.01 -0.01 -0.00 0.01 -0.04 -0.00 -0.00 0.06 0.10 0.03 -0.05 -0.04 -0.00 0.00 -0.00 -0.00 0.06 -0.03 0.01 -0.09 -0.06 -0.01 0.05 0.03 -0.01 0.06 0.05 -0.03 -0.05 -0.01 0.01 -0.05 0.05 -0.02 0.05 -0.01 -0.00 0.01 0.01 -0.01 -0.02 -0.02 0.01 -0.01 0.01 -0.01 0.10 0.08 -0.08 0.13 -0.14 -0.16 0.03 0.12 0.15 0.11 0.06 0.05 -0.09 -0.04 -0.04 0.10 -0.00 0.11 0.04 -0.32 -0.13 -0.12 -0.02 -0.12 0.06 -0.14 0.20 -0.15 0.02 -0.05 -0.38 -0.25 0.11 -0.19 -0.04 0.03 0.48 -0.16 0.05 0.10 0.03 -0.05 0.00 0.02 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.02 -0.04 0.01 -0.04 -0.04 0.01 -0.02 0.03 0.00 0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.12 0.15 -0.06 -0.09 0.02 0.02 0.04 -0.01 -0.00 -0.03 -0.05 -0.08 -0.06 -0.00 0.09 0.04 -0.01 -0.05 -0.01 0.02 0.02 0.01 -0.00 -0.08 0.00 0.01 0.01 0.03 -0.01 0.08 0.02 -0.01 0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.04 -0.16 0.08 -0.05 0.04 0.07 -0.08 0.01 -0.13 0.03 0.00 0.03 -0.18 -0.11 -0.12 -0.10 -0.01 -0.13 -0.03 0.24 0.14 0.12 -0.02 0.14 -0.03 0.09 -0.19 0.13 0.00 -0.02 -0.29 -0.16 0.04 0.06 0.06 -0.03 0.63 -0.19 0.05 0.11 0.03 -0.04 -0.04 -0.02 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.02 0.02 -0.03 -0.02 -0.05 0.09 -0.11 0.01 -0.03 0.04 0.05 -0.01 0.00 -0.05 0.12 -0.05 -0.03 -0.00 -0.03 0.02 -0.00 0.03 0.01 -0.06 0.03 0.04 0.03 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.01 0.02 0.00 -0.00 -0.02 -0.02 0.01 -0.02 0.01 -0.00 0.01 -0.01 0.00 -0.04 -0.05 0.07 0.00 0.01 -0.00 0.03 -0.00 0.00 0.00 0.00 -0.13 0.08 -0.09 0.03 -0.18 0.31 0.00 -0.23 -0.21 -0.26 0.40 0.33 0.26 -0.01 0.01 0.00 0.01 0.00 0.03 0.01 0.04 -0.00 -0.02 0.04 -0.03 0.03 -0.02 0.03 -0.21 -0.16 0.07 -0.06 -0.03 0.01 0.12 -0.05 0.02 -0.31 -0.10 0.18 0.11 0.07 -0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 0.01 -0.01 -0.10 0.00 0.01 0.09 -0.00 -0.00 -0.05 0.06 -0.07 -0.08 0.00 0.02 -0.02 -0.01 -0.01 -0.00 -0.01 0.01 0.05 -0.00 -0.02 0.09 0.01 -0.01 0.02 0.01 -0.00 -0.02 -0.01 0.00 0.02 -0.00 -0.00 0.02 0.01 -0.00 -0.04 0.01 -0.00 -0.03 -0.02 0.01 0.00 -0.03 0.05 0.00 -0.00 0.00 -0.02 -0.01 0.02 -0.02 -0.06 0.02 0.11 -0.16 -0.01 -0.10 0.18 0.01 0.07 0.02 0.04 0.14 0.06 0.02 -0.03 0.02 -0.04 0.01 0.01 0.06 0.03 -0.00 0.04 -0.01 0.03 -0.06 0.04 -0.00 0.00 0.01 -0.00 -0.00 -0.15 -0.07 0.04 -0.18 0.04 -0.01 0.62 0.07 -0.20 -0.32 -0.27 0.38 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.00 -0.02 0.04 0.03 -0.02 0.08 -0.02 0.04 -0.06 0.02 -0.02 0.01 -0.03 0.04 -0.11 -0.02 0.07 -0.05 -0.01 -0.02 -0.01 -0.02 0.01 -0.04 -0.00 -0.03 0.12 -0.00 -0.00 0.05 0.02 -0.00 -0.04 -0.01 0.01 0.04 0.00 -0.00 0.03 0.02 -0.01 -0.05 0.02 -0.00 -0.04 -0.02 0.01 0.02 0.03 -0.05 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.06 -0.10 0.11 0.26 -0.40 -0.03 -0.19 0.37 0.04 0.11 0.09 0.13 -0.14 -0.08 -0.08 -0.08 0.06 -0.10 0.03 -0.03 0.13 0.07 -0.00 0.09 -0.03 0.06 -0.12 0.09 -0.01 0.00 0.07 0.04 -0.02 -0.24 -0.11 0.06 -0.26 0.06 -0.01 -0.30 -0.01 0.08 0.18 0.15 -0.22 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.01 -0.06 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.14 0.07 0.07 0.05 -0.02 0.05 0.01 0.05 -0.04 -0.01 -0.04 -0.03 0.12 0.02 -0.02 -0.01 -0.01 -0.01 0.02 0.02 0.00 0.06 -0.01 0.00 0.01 0.01 -0.00 -0.06 0.01 -0.00 -0.02 -0.03 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.12 -0.06 -0.10 -0.35 0.52 0.02 0.22 -0.52 -0.12 0.08 0.01 0.03 0.02 0.06 0.02 0.03 -0.01 0.03 -0.04 0.11 -0.07 -0.03 -0.02 -0.02 0.03 -0.05 0.06 -0.05 0.02 -0.04 -0.02 -0.02 -0.00 -0.25 -0.12 0.06 -0.17 0.03 -0.00 -0.08 -0.01 0.04 0.05 0.04 -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 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.02 0.01 0.01 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.06 0.05 -0.02 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.12 0.03 -0.01 0.05 0.01 -0.00 0.03 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.04 -0.08 0.03 0.00 -0.00 0.00 0.05 -0.05 -0.04 -0.01 0.01 -0.00 0.03 -0.05 -0.01 0.04 0.03 0.03 0.01 0.00 -0.00 -0.02 0.05 -0.04 0.01 -0.05 0.04 0.02 -0.01 0.03 -0.00 0.00 -0.03 0.02 0.00 -0.01 -0.51 -0.40 0.18 0.52 0.35 -0.17 -0.22 0.07 -0.02 -0.00 0.00 -0.00 0.02 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.02 0.01 -0.05 -0.04 -0.01 0.01 -0.01 0.01 -0.00 -0.01 -0.01 0.02 -0.05 0.02 -0.03 0.02 0.02 0.08 0.00 -0.03 -0.03 0.02 -0.01 0.03 0.03 -0.01 0.02 0.03 -0.01 -0.03 0.02 -0.01 0.00 -0.00 -0.00 0.01 -0.05 0.02 -0.00 0.00 -0.00 -0.19 0.06 0.28 0.01 -0.01 0.00 -0.10 0.12 -0.03 0.01 0.00 0.01 -0.00 0.01 0.00 0.19 -0.47 0.28 -0.15 0.51 -0.27 -0.12 0.06 -0.19 0.03 -0.03 0.22 -0.14 -0.03 0.07 -0.02 -0.00 -0.00 -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 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.09 0.01 -0.02 0.18 -0.02 0.01 0.05 -0.12 0.15 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.01 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 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.04 0.04 -0.05 0.00 0.00 -0.00 -0.19 0.14 -0.16 0.00 0.01 -0.02 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.15 -0.05 -0.04 -0.06 -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 -0.04 -0.03 0.02 0.02 0.01 -0.01 -0.03 0.01 -0.00 -0.31 -0.00 0.06 -0.68 -0.24 0.41 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.00 -0.01 -0.00 0.01 0.02 0.01 -0.02 0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.05 0.01 -0.03 -0.00 -0.03 -0.04 0.01 -0.02 -0.00 0.02 -0.01 -0.03 0.27 -0.11 -0.01 0.04 0.01 0.03 -0.01 -0.03 0.10 -0.09 0.03 -0.10 -0.11 0.05 -0.11 -0.12 0.06 0.14 -0.08 0.03 0.01 0.00 -0.01 -0.01 0.16 -0.07 0.01 -0.01 0.01 -0.11 -0.19 0.46 0.12 -0.22 -0.02 0.10 -0.13 0.05 -0.03 0.01 0.03 0.00 -0.04 -0.02 0.11 -0.33 0.18 -0.04 0.18 -0.08 -0.04 0.06 -0.09 -0.01 0.01 0.11 -0.03 -0.03 0.08 -0.21 -0.20 0.09 0.22 0.11 -0.06 -0.15 0.03 -0.00 0.03 0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.03 0.03 -0.02 0.03 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.03 0.02 -0.01 -0.05 0.04 0.07 -0.03 0.04 -0.02 0.02 -0.01 -0.01 0.05 -0.02 -0.01 -0.09 0.01 0.02 0.04 0.02 0.02 -0.01 0.00 -0.02 -0.02 0.01 -0.02 -0.02 0.01 0.03 -0.01 0.01 0.02 0.00 -0.01 -0.00 0.03 -0.01 -0.00 -0.00 0.00 -0.11 0.52 -0.39 -0.10 0.20 0.03 -0.26 0.35 -0.11 -0.08 -0.01 0.02 0.06 -0.01 -0.00 -0.06 0.26 -0.10 -0.10 0.28 -0.18 -0.07 -0.09 -0.02 0.05 -0.06 -0.00 -0.10 0.06 -0.13 -0.03 -0.03 0.01 0.06 0.04 -0.02 -0.06 0.02 -0.00 0.05 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.01 -0.00 0.18 -0.07 0.07 -0.01 0.04 -0.05 -0.14 0.03 -0.03 -0.00 0.02 -0.03 -0.00 0.01 0.02 0.00 -0.01 -0.00 -0.09 0.03 -0.01 0.01 -0.01 0.01 -0.00 0.06 -0.02 -0.00 -0.02 -0.02 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 -0.01 0.00 -0.00 0.12 -0.02 0.02 -0.00 -0.00 0.00 -0.06 -0.01 0.02 0.14 -0.20 -0.15 -0.05 0.07 -0.01 -0.01 0.02 0.00 -0.58 -0.23 -0.17 0.45 0.12 0.16 0.07 -0.24 0.10 0.04 -0.13 0.10 0.04 0.03 0.01 -0.02 0.02 0.04 0.04 -0.03 0.08 0.00 -0.00 0.00 -0.04 -0.03 0.01 0.03 -0.01 0.01 0.13 -0.04 0.03 -0.04 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 -0.00 -0.01 0.02 0.04 0.00 0.00 0.01 0.01 -0.01 -0.04 0.01 -0.01 0.00 0.05 -0.03 0.03 0.01 -0.09 -0.04 0.03 -0.01 -0.05 -0.03 -0.01 0.01 -0.00 0.00 0.00 -0.10 0.05 0.00 0.02 0.03 -0.02 -0.00 0.00 0.01 -0.00 0.00 0.02 0.01 -0.00 -0.03 0.00 -0.00 0.04 -0.01 0.01 0.00 0.00 -0.00 -0.03 -0.01 0.01 -0.24 0.16 0.56 0.08 -0.16 0.02 0.15 -0.23 0.06 0.00 0.01 0.03 0.18 0.14 0.10 -0.15 0.46 -0.19 -0.04 0.15 -0.16 -0.09 -0.01 -0.04 0.04 0.00 -0.12 -0.05 0.05 -0.16 -0.02 -0.02 0.01 -0.04 -0.04 0.02 0.09 -0.04 0.01 0.01 -0.02 0.03 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.01 0.02 -0.02 -0.00 0.01 0.01 -0.01 0.01 0.02 0.00 0.01 0.02 0.03 -0.04 0.03 -0.09 0.04 -0.04 -0.03 -0.03 -0.00 0.00 -0.00 -0.02 0.04 -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 0.00 -0.00 -0.02 0.01 -0.01 0.00 -0.00 0.00 0.02 0.01 -0.01 -0.15 0.07 0.46 -0.29 0.52 -0.09 -0.16 0.26 0.02 0.17 0.10 0.15 0.17 0.14 0.08 -0.01 -0.03 0.01 0.09 -0.33 0.10 0.06 0.02 0.04 -0.03 0.01 0.01 0.05 -0.03 0.06 -0.00 -0.00 -0.00 0.03 0.02 -0.01 -0.01 0.01 -0.00 0.04 0.03 -0.04 -0.03 -0.03 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.01 0.04 -0.04 -0.01 0.02 0.03 -0.01 0.01 0.06 0.01 -0.00 -0.02 -0.02 0.04 -0.01 0.04 -0.02 -0.11 -0.07 -0.07 -0.01 -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 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.05 0.03 -0.03 0.00 0.01 -0.00 0.04 0.02 -0.03 0.10 -0.04 -0.30 0.12 -0.24 0.06 0.06 -0.09 -0.01 0.39 0.23 0.35 0.44 0.38 0.23 0.04 -0.08 0.03 -0.03 0.10 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.02 -0.01 -0.00 0.01 0.03 0.02 -0.01 0.01 0.00 -0.00 0.02 -0.00 0.00 0.08 0.06 -0.09 -0.05 -0.07 0.08 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.02 -0.08 0.08 -0.15 -0.03 0.05 0.09 -0.03 0.03 -0.05 0.02 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.00 0.05 0.06 0.01 0.02 0.01 -0.01 0.00 -0.02 0.01 0.00 0.00 0.01 -0.03 -0.01 0.01 0.03 -0.00 0.00 0.03 0.01 -0.00 -0.04 -0.01 0.00 -0.15 0.06 -0.07 -0.00 0.02 -0.01 0.18 0.06 -0.09 -0.02 -0.02 0.11 0.01 -0.02 -0.00 0.03 -0.05 0.01 -0.51 -0.26 -0.36 0.21 -0.18 -0.03 -0.03 0.09 -0.04 -0.01 0.05 -0.03 -0.03 0.01 -0.02 0.01 0.01 -0.04 -0.01 0.01 -0.05 -0.03 -0.05 0.02 -0.08 -0.08 0.04 0.09 -0.06 0.02 0.27 0.16 -0.25 -0.08 -0.18 0.25 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.01 0.00 -0.00 -0.00 0.01 0.06 -0.02 0.00 0.01 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.04 -0.11 0.05 0.00 -0.01 0.01 0.01 -0.01 0.02 0.18 0.06 -0.03 -0.12 0.05 -0.02 -0.16 0.03 -0.00 0.16 0.04 -0.02 -0.02 0.00 0.00 0.00 -0.17 0.07 0.03 0.01 -0.02 -0.01 -0.03 0.09 0.02 -0.05 0.02 0.05 -0.06 0.02 -0.12 -0.07 -0.11 0.06 0.00 0.02 -0.02 0.07 -0.03 -0.01 0.03 -0.03 -0.07 0.05 -0.05 0.01 0.05 -0.08 -0.03 0.01 -0.09 0.03 0.18 -0.07 0.27 0.36 -0.17 -0.58 0.33 -0.12 0.06 0.02 -0.03 -0.02 -0.04 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 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 -0.02 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.03 0.02 -0.05 0.08 -0.10 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.02 0.00 0.04 0.02 -0.03 0.01 0.01 -0.03 0.00 -0.02 -0.01 -0.02 0.01 -0.00 0.00 -0.02 0.12 -0.03 -0.03 0.11 -0.04 0.34 -0.38 0.27 0.01 -0.40 0.39 0.19 -0.04 0.51 -0.00 0.01 -0.00 0.01 0.02 -0.01 -0.03 0.02 -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 0.01 0.01 -0.01 -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 0.02 0.01 0.06 -0.16 0.02 -0.01 0.06 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.09 -0.04 -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 -0.01 0.00 0.00 0.00 -0.00 -0.31 0.72 0.04 0.13 -0.21 0.05 0.08 -0.15 -0.04 -0.04 -0.03 -0.04 0.01 -0.01 -0.00 0.05 -0.10 0.08 0.09 -0.39 0.13 0.10 0.00 0.07 -0.06 0.07 0.10 -0.03 -0.03 0.06 -0.02 -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 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.21 0.12 -0.14 -0.08 -0.04 0.06 -0.06 0.03 -0.03 -0.01 -0.01 0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.11 -0.01 0.07 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.07 -0.09 0.12 -0.00 0.01 -0.00 0.05 0.03 -0.04 0.01 0.01 -0.04 0.00 0.01 -0.01 -0.02 0.01 -0.02 0.51 0.18 -0.37 -0.14 -0.48 -0.10 0.01 -0.02 0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.02 -0.02 0.01 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.30 -0.03 0.01 -0.12 -0.12 0.18 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.07 0.02 -0.05 -0.05 -0.01 0.02 -0.02 0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.05 -0.03 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 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 0.04 0.00 0.00 -0.00 0.04 0.02 -0.03 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.36 -0.10 0.55 -0.53 0.48 0.01 -0.01 -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 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 0.09 -0.01 0.01 -0.05 -0.06 0.09 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -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 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 -0.07 -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 -0.02 0.02 0.04 0.02 0.01 -0.04 -0.03 -0.02 -0.03 -0.01 -0.00 0.01 -0.01 0.01 0.00 0.54 0.29 0.30 -0.25 0.16 0.61 -0.12 -0.05 -0.07 0.06 -0.09 -0.13 0.07 -0.01 0.06 -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 -0.01 -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 -0.04 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.16 -0.04 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.07 0.11 -0.04 -0.10 -0.10 0.05 -0.11 -0.12 0.06 -0.08 0.07 -0.03 0.00 -0.00 0.00 0.13 0.04 -0.02 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 -0.04 0.01 -0.03 -0.00 0.02 0.02 0.00 -0.01 0.00 0.03 0.01 -0.05 0.01 -0.02 0.06 -0.00 -0.08 -0.01 0.02 0.47 0.31 -0.15 0.46 0.27 -0.14 0.44 -0.10 0.02 -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 -0.00 -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 0.01 -0.00 0.00 -0.02 0.01 0.01 -0.04 0.00 0.02 -0.00 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 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.06 -0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.08 0.02 0.01 -0.01 -0.10 -0.12 0.41 -0.13 0.17 -0.53 -0.03 0.66 0.07 -0.17 0.03 0.02 -0.01 0.02 0.01 -0.01 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.01 -0.01 -0.04 -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 0.01 0.09 0.03 -0.16 -0.09 -0.08 -0.12 0.00 0.00 -0.00 0.01 -0.00 0.00 0.09 0.11 0.03 -0.07 0.09 0.07 0.43 0.44 0.22 -0.20 0.17 0.50 -0.01 0.05 -0.39 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 -0.01 -0.01 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 -0.01 0.00 -0.00 -0.01 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -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 0.00 -0.00 -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 -0.35 -0.09 0.58 0.35 0.32 0.47 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.07 0.05 0.03 -0.05 0.05 0.06 0.11 0.11 0.06 -0.05 0.03 0.13 0.00 0.01 -0.10 -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 -0.14 0.02 -0.01 -0.09 -0.06 0.08 -0.19 -0.01 0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -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 0.00 -0.00 0.00 -0.00 0.00 0.31 0.01 -0.04 -0.00 -0.00 0.00 0.21 0.11 -0.16 0.01 0.00 -0.02 -0.01 -0.01 0.03 0.02 0.02 0.02 0.20 0.06 -0.07 0.06 -0.08 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.49 -0.16 0.28 -0.25 -0.31 0.42 0.00 0.00 -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 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.04 -0.02 0.01 -0.00 -0.01 -0.00 0.01 0.00 0.01 -0.00 0.00 0.07 -0.33 0.14 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.18 0.17 -0.07 0.03 0.21 -0.09 0.00 -0.20 0.08 0.24 -0.24 0.09 0.00 0.00 -0.00 -0.12 0.37 -0.16 0.00 0.00 -0.00 -0.01 0.01 0.03 0.01 -0.01 -0.01 0.01 -0.03 -0.01 -0.03 -0.03 -0.04 0.02 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.35 -0.04 0.03 0.20 -0.08 0.02 -0.46 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.06 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.26 -0.01 -0.01 0.33 0.16 -0.08 -0.27 -0.15 0.08 -0.30 -0.00 0.01 0.00 0.00 -0.00 0.14 0.08 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.33 -0.33 0.15 0.28 0.25 -0.12 0.27 -0.23 0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.01 0.01 -0.04 -0.03 -0.05 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 -0.32 -0.13 -0.10 0.65 0.44 0.41 -0.15 -0.08 0.13 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.08 -0.02 -0.11 -0.07 -0.02 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.03 -0.05 -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 -0.45 -0.19 -0.14 -0.04 -0.03 -0.02 0.04 0.02 -0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.35 0.09 0.45 0.57 0.21 0.13 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 -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 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -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 -0.02 -0.01 -0.01 -0.02 -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 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.64 0.27 0.20 0.26 0.17 0.17 -0.11 -0.05 0.09 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.32 0.08 0.43 0.13 0.05 0.02 0.04 -0.01 -0.05 -0.02 -0.01 -0.00 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 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -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 -0.03 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 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.02 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 -0.01 0.01 0.02 -0.07 -0.03 -0.02 -0.29 0.08 0.38 0.61 0.22 0.14 0.02 -0.55 -0.11 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -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 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.08 -0.01 0.02 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 0.22 0.10 0.07 0.04 0.03 0.03 -0.06 -0.03 0.05 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.32 -0.10 -0.45 0.66 0.25 0.17 -0.12 0.04 0.17 -0.14 -0.05 -0.03 0.01 -0.12 -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 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -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 0.00 -0.05 -0.07 -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 0.04 0.02 0.01 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.04 -0.01 -0.06 0.19 0.07 0.05 0.06 -0.03 -0.10 0.63 0.21 0.15 -0.04 0.67 0.13 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 -0.04 -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 0.01 0.00 -0.01 -0.30 0.66 -0.13 -0.16 -0.22 0.62 -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 -0.01 -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 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 0.06 -0.04 -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 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.06 0.03 -0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.09 0.02 0.12 -0.08 -0.03 -0.02 -0.49 0.12 0.67 -0.22 -0.09 -0.07 -0.01 0.43 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 -0.00 -0.00 -0.01 -0.00 -0.00 -0.07 -0.04 0.04 -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 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.08 0.03 0.03 0.17 0.11 0.12 0.65 0.33 -0.63 0.00 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.04 0.04 0.02 0.01 0.04 -0.01 -0.05 0.03 0.01 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 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.07 -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 0.00 -0.00 0.27 -0.61 0.11 -0.17 -0.23 0.67 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 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 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -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 -0.01 -0.00 0.00 -0.00 -0.03 -0.07 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 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.29 -0.34 0.13 0.01 -0.01 0.00 0.32 0.75 -0.34 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 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 0.01 0.05 -0.06 0.02 -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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.17 0.20 -0.08 -0.59 0.69 -0.27 0.06 0.13 -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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.05 -0.05 0.02 -0.02 0.02 -0.01 -0.02 -0.03 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 -0.53 0.61 -0.24 0.19 -0.23 0.09 0.16 0.36 -0.16 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -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 -0.08 0.03 -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 0.05 -0.07 0.09 0.82 -0.37 0.41 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 0.05 -0.06 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 -0.01 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 0.39 -0.56 0.71 -0.10 0.05 -0.05 17 17 8 8 7 7 7 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 1 298.150 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 17 17 8 8 7 7 7 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 34.96885 34.96885 15.99491 15.99491 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 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 327.05413 0.99986 -0.01683 -0.00227 0.01687 0.9997 0.01797 0.00197 -0.018 0.99984 asymmetric 1 0.02186 0.00763 0.00650 0.45545 0.15905 0.13541 730987.1 43.26 55.38 64.13 88.00 97.97 112.72 145.75 177.88 216.70 238.07 249.18 262.90 290.64 357.31 367.71 411.46 431.91 474.52 531.89 545.62 580.53 601.93 655.48 670.55 728.56 758.55 826.97 892.78 922.86 972.61 981.04 996.95 1038.31 1085.57 1134.05 1157.55 1183.32 1214.59 1238.52 1269.85 1276.57 1290.44 1306.88 1388.42 1399.60 1412.22 1420.80 1448.58 1459.04 1474.31 1518.34 1528.57 1551.16 1606.81 1613.88 1636.86 1666.24 1669.07 1681.22 1703.35 1738.56 1762.05 1774.96 1797.36 1854.56 1875.06 1877.38 1880.80 1900.89 1942.44 1974.94 1981.08 1998.30 2003.05 2024.92 2043.06 2066.33 2091.88 2120.76 2128.81 2152.33 2158.13 2168.66 2172.92 2214.36 2288.33 2334.28 4323.52 4339.01 4348.32 4358.94 4395.77 4450.10 4459.13 4469.04 4479.65 4542.75 4603.60 4624.18 4627.58 4669.40 4692.00 0.278418 0.297380 0.298324 0.229117 -1777.639251 -1777.620289 -1777.619345 -1777.688552 186.609 71.199 145.657 0.000 0.000 0.000 0.889 2.981 43.250 0.889 2.981 34.748 184.831 65.238 67.659 1 0.594 1.984 5.825 2 0.594 1.981 5.335 3 0.595 1.980 5.045 4 0.597 1.973 4.419 5 0.598 1.969 4.208 6 0.600 1.964 3.932 7 0.604 1.948 3.429 8 0.610 1.929 3.043 9 0.618 1.902 2.664 10 0.624 1.885 2.486 11 0.627 1.875 2.401 12 0.630 1.863 2.300 13 0.639 1.837 2.115 14 0.662 1.766 1.742 15 0.666 1.753 1.692 16 0.684 1.700 1.498 17 0.693 1.673 1.416 18 0.713 1.616 1.261 19 0.742 1.535 1.081 20 0.749 1.514 1.042 21 0.769 1.463 0.950 22 0.781 1.430 0.898 23 0.814 1.349 0.779 24 0.823 1.325 0.749 25 0.862 1.236 0.642 26 0.882 1.190 0.593 27 0.931 1.086 0.495 28 0.981 0.989 0.416 0.475087e+23 22.676773 52.215200 0.233208e+08 7.367743 16.964855 0.100000e+01 0.000000 0.000000 0.232479e+09 8.366383 19.264310 0.876289e+07 6.942647 15.986036 8 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2026 2.1173 1.1825 2.7069 -154.3397 -133.2225 -138.3101 -8.1820 -4.0396 2.6364 -12.3823 8.7350 3.6473 -8.1820 -4.0396 2.6364 36.7359 5.7296 22.7131 12.8592 40.7178 1.2895 -2.6299 2.3612 3.5707 -10.7817 -7774.5113 -2296.7866 -890.5676 -306.0804 132.3982 -21.6737 -27.7501 -46.5923 -5.3663 -1672.7240 -1373.1932 -532.3954 -7.3766 -30.0543 1.2414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1777.917669 3.943E-9 7.279E-6 0.2784183 0.2973797 -1777.6202894 -1777.6193452 -1777.6885515 7.1315555,-8.5727626,1.4412071,-6.6915248,-1.9998789,-2.2393766 C01 [X(C14H15Cl2N3O2)] -0.4170516 0.9228245 0.3296588 -0.1398537 0.1832482 -0.1472343 0.162687 -0.5129997 0.2545458 -0.1584877 0.2552847 -0.2486564 -0.3616173 -0.4231388 -0.0052568 -0.4154931 -0.6809543 0.0116286 -0.0170544 -0.0034536 -0.0648509 -1.3440224 -0.0633864 0.0731603 -0.1541333 -0.5022235 0.0101978 0.1219783 0.0237794 -0.4833244 -1.0290406 -0.0382231 0.2234713 -0.0983121 -0.5425079 -0.0425094 0.2770606 0.0502108 -0.7000981 -0.3489119 -0.362809 0.0223153 -0.285952 -0.5613831 -0.0642256 -0.0161686 -0.0847906 -0.0763759 -0.0854912 0.173702 0.0505861 -0.0004339 -0.3245484 0.0899206 0.1368728 0.3301708 -0.3216576 -0.4830675 -0.288685 -0.1193982 -0.1503799 -0.6052297 -0.0043258 -0.1005798 -0.0977143 -0.4426849 1.2412772 0.1985674 -0.0760829 0.2793159 0.8351396 0.0955369 -0.0813709 0.0690946 0.7061109 0.7697666 0.042582 -0.0388204 0.1359624 0.3175206 -0.0556887 -0.3715117 -0.0101708 0.2293747 0.6323374 -0.0194051 -0.3078016 -0.1255775 0.3082335 0.1218641 -0.0840761 0.0162798 0.303054 0.1919439 0.1924201 0.0405269 0.2051706 0.4441788 0.0438304 0.0449174 0.0282899 0.0939959 -0.2030922 0.0755826 -0.0138254 0.0305373 -0.2748992 0.0836524 -0.08545 -0.0041839 -0.160609 0.082918 0.0418072 -0.0053467 0.07789 0.0848074 -0.0049571 -0.0165343 -0.0137745 0.130332 0.0664434 -0.0023856 -0.0076641 0.015169 0.0977872 0.0096214 0.0025484 0.0101852 0.0106354 0.2710284 -0.1211965 0.2019388 -0.2931418 0.7102701 -0.4400978 0.2767106 -0.3824408 0.2797969 -0.0545804 -0.0236427 0.0251028 0.0417319 0.0817865 -0.0333836 0.000363 -0.0760601 -0.0502105 -0.1259537 -0.1114488 0.0308954 -0.0941347 -0.5018009 0.117434 0.0154354 0.1053437 -0.1037381 -0.2257584 -0.1686538 -0.0014585 -0.1801989 -0.1905938 -0.0745079 -0.0048062 -0.0600161 -0.0716972 0.2568894 0.3445358 -0.0013049 0.2852066 0.6112837 -0.0050019 -0.0602366 -0.2001059 0.0929376 0.5116337 0.6028456 0.0708075 0.6319355 0.9940501 -0.0364362 0.0615039 -0.048289 0.0455641 0.1462555 0.0579937 0.1656649 0.0692931 0.1140642 -0.1197274 0.1795609 -0.0408239 0.4198535 -0.0535275 -0.0557113 -0.0156907 -0.0895908 -0.1077082 -0.0138988 0.004841 -0.0249734 -0.0140373 -0.0082354 0.0078272 0.023419 0.0600043 -0.1161553 -0.1317961 0.0186014 -0.0492721 -0.0028837 0.0059646 -0.0376824 0.0456361 -0.0495618 -0.0081689 0.0983945 0.0606055 0.0436719 0.0096129 -0.0283334 -0.0223355 -0.0171387 0.0471501 0.0186791 0.0105899 -0.0325744 0.0420026 0.0766579 0.0593865 -0.0406195 -0.0243891 -0.0187973 0.0163454 0.0111072 0.0550044 0.0491285 0.0076753 -0.0644464 -0.0171661 0.0699979 -0.0422639 0.0364579 0.0687082 0.0746942 0.0414954 -0.0696883 0.0169721 -0.066692 -0.0519699 -0.0206359 -0.1068893 -0.0613113 -0.0575043 -0.0466549 -0.0046069 -0.0005111 -0.0520171 0.0952437 -0.0451705 0.0511633 0.0316754 0.0564496 0.0283762 -0.0318012 0.0584847 -0.0379235 -0.0245969 -0.0807439 -0.1103538 -0.0653509 -0.027607 -0.0125585 0.0191897 -0.1064982 0.1091548 -0.0497431 0.1408125 -0.0137925 0.0227367 -0.0300156 -0.0060981 0.0426356 0.0709058 0.0286891 -0.0518372 0.0514431 0.1047526 0.0070417 -0.0579714 0.0012668 0.0778629 0.0494216 -0.0135878 -0.0448752 -0.0130968 0.0868332 0.0145939 -0.0482723 0.0123181 0.1007788 0.0862248 0.0056564 -0.0320606 -0.0000229 0.00376 0.0565596 -0.0289734 0.0588083 0.0932124 0.0853692 -0.0391322 -0.0370426 -0.0331216 0.1494403 0.0001762 -0.0506824 -0.0058121 0.058512 0.0597186 -0.0587697 -0.0652284 -0.0435464 0.0936549 -0.0065968 -0.0572702 0.001486 0.0491281 220.4467319|41.5334529|246.7265892|24.9325229|-11.6657946|169.2470202 0.000002786 -0.000007049 0.000006460 0.000004616 0.000007470 -0.000000412 0.000015717 -0.000001811 0.000013484 0.000003104 -0.000010944 0.000007495 -0.000000778 0.000011836 0.000027907 -0.000004590 -0.000012169 -0.000003110 -0.000015288 0.000008796 0.000010869 -0.000014632 0.000014276 -0.000021840 0.000005750 0.000002690 0.000009402 -0.000002668 0.000001709 -0.000014569 -0.000014686 -0.000003573 0.000003343 0.000003094 -0.000009126 0.000008424 -0.000001102 -0.000003188 -0.000008683 0.000002708 -0.000002167 0.000001949 -0.000013633 0.000010363 -0.000009981 0.000002388 0.000004811 0.000000090 0.000007579 0.000004571 0.000003830 0.000001453 0.000001620 -0.000001784 0.000020712 -0.000002486 -0.000012234 -0.000006508 -0.000009591 0.000000104 0.000004371 0.000000841 -0.000011088 0.000002494 -0.000008119 -0.000006722 -0.000002267 0.000002654 0.000003054 -0.000000696 0.000002966 0.000002822 0.000000940 -0.000000806 -0.000001245 0.000005941 -0.000001286 -0.000000968 -0.000001451 0.000001423 0.000000657 -0.000000625 -0.000000053 -0.000000458 -0.000000113 -0.000000906 -0.000002216 -0.000001796 0.000000610 -0.000000877 -0.000000188 0.000001364 -0.000003893 0.000001078 0.000000469 -0.000002499 -0.000001875 -0.000000114 -0.000000608 -0.000000377 -0.000001156 -0.000000844 -0.000000462 -0.000002840 0.000002913 -0.000000997 -0.000001086 0.000001227 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4344,-.5261,1.6581;3.2334,4.5543,.0811;-1.5295,-.0527,-.5961;-.5611,-.9356,1.2697;-.5084,-2.6925,-.9658;-1.3372,-2.8774,-2.0276;-1.7077,-4.4544,-.4438;-.2863,-.4162,-.027;-2.5949,-.5358,.2487;-1.9039,-.5751,1.6058;.3595,-1.5359,-.8747;.6247,.8152,.0313;-3.7926,.3886,.1326;-4.3888,.4065,-1.2774;1.8332,.8528,.7409;.2594,1.967,-.6733;2.6329,1.9936,.7624;1.0423,3.1156,-.6725;-.7531,-3.6403,-.0319;2.227,3.1171,.0538;-2.0291,-3.945,-1.6676;-2.8629,-1.55,-.0719;-1.9269,.4072,2.0941;-2.2977,-1.3356,2.2798;1.3091,-1.8333,-.4333;.5261,-1.1651,-1.8845;-4.5456,.0559,.8568;-3.4829,1.3964,.4297;-3.6461,.7389,-2.0056;-4.7208,-.5924,-1.5746;-5.2486,1.0787,-1.3307;-.6693,1.9518,-1.2266;3.556,2,1.325;.7371,3.9953,-1.2236;-.2262,-3.6787,.9079;-2.782,-4.3757,-2.3098; Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4344,-.5261,1.6581;3.2334,4.5543,.0811;-1.5295,-.0527,-.5961;-.5611,-.9356,1.2697;-.5084,-2.6925,-.9658;-1.3372,-2.8774,-2.0276;-1.7077,-4.4544,-.4438;-.2863,-.4162,-.027;-2.5949,-.5359,.2487;-1.9039,-.5751,1.6058;.3595,-1.5359,-.8747;.6247,.8152,.0313;-3.7926,.3886,.1326;-4.3888,.4065,-1.2774;1.8332,.8528,.7409;.2594,1.967,-.6733;2.6329,1.9936,.7624;1.0423,3.1156,-.6725;-.7531,-3.6403,-.0319;2.227,3.1171,.0538;-2.0291,-3.945,-1.6676;-2.8629,-1.55,-.0719;-1.9269,.4072,2.0941;-2.2977,-1.3356,2.2798;1.3091,-1.8333,-.4333;.5261,-1.1651,-1.8845;-4.5456,.0559,.8568;-3.4829,1.3964,.4297;-3.6461,.7389,-2.0056;-4.7208,-.5924,-1.5746;-5.2486,1.0787,-1.3307;-.6693,1.9518,-1.2266;3.556,2,1.325;.7371,3.9953,-1.2236;-.2262,-3.6787,.9079;-2.782,-4.3757,-2.3098; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/gas/CONF58/opt #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 etaconazole_RR CONF58 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 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 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 589 A 568 A 568 910 589 85 85 2006.9888062812 36 36 36 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 -0.0439813583 0.000000 5.379137 0.000000 4.584580 6.660981 0.000000 3.048177 6.778614 2.280055 0.000000 4.498661 8.222670 2.854442 2.843691 0.000000 5.773966 8.975960 3.172598 3.904529 1.359683 0.000000 6.083372 10.288208 4.407975 4.078381 2.194381 2.265502 0.000000 3.202211 6.091514 1.414768 1.423605 2.472190 3.341285 4.301279 0.000000 5.223008 7.739920 1.442936 2.310511 3.237183 3.499482 4.077006 2.327995 0.000000 4.338901 7.418061 2.293792 1.430442 3.611597 4.338611 4.391888 2.303886 1.523354 0.000000 3.426400 6.801682 2.417826 2.409619 1.448870 2.451083 3.602366 1.545724 3.315169 3.492720 0.000000 2.778516 4.559479 2.405762 2.450448 3.818582 4.660879 5.782267 1.532901 3.498298 3.287205 2.533501 0.000000 6.476044 8.168276 2.418106 3.672763 4.635249 4.621959 5.304149 3.600985 1.517454 2.581877 4.685959 4.439021 0.000000 7.486154 8.783404 2.974941 4.789577 4.975756 4.545220 5.613490 4.366956 2.536745 3.930737 5.145972 5.197601 1.530953 0.000000 1.761784 4.012110 3.730356 3.034887 4.578679 5.624106 6.489073 2.587007 4.666730 4.093068 3.238446 1.401901 5.677622 6.556372 0.000000 4.047407 4.013425 2.699204 3.587991 4.731406 5.277553 6.719949 2.528953 3.906592 4.041882 3.510132 1.398859 4.422656 4.940269 2.391302 0.000000 2.681467 2.716963 4.833132 4.363382 5.900313 6.875573 7.865963 3.866880 5.830247 5.281337 4.506210 2.440524 6.652837 7.482281 1.393375 2.774095 0.000000 4.542214 2.727411 4.081469 4.770248 6.018696 6.589034 8.057341 3.828324 5.235518 5.243305 4.705701 2.441716 5.609007 6.099343 2.782773 1.390006 2.418320 0.000000 4.765983 9.113505 3.713765 3.007699 1.352922 2.214983 1.320546 3.257657 3.620540 3.660821 2.525248 4.664049 5.049502 5.580833 5.241533 5.734008 6.620933 7.019711 0.000000 3.986187 1.754747 4.957959 5.067156 6.501756 7.278067 8.547378 4.336806 6.052444 5.753740 5.099000 2.804768 6.609554 7.272401 2.398844 2.392170 1.389013 1.389586 7.385841 0.000000 6.532409 10.148402 4.067916 4.454149 2.091415 1.322122 1.363954 4.263914 3.951578 4.699708 3.483961 5.708629 5.013104 4.965493 6.613386 6.417055 7.931374 7.763795 2.096815 8.423236 0.000000 5.665916 8.628483 2.072322 2.734183 2.765468 2.813254 3.147760 2.815310 1.096895 2.164441 3.320899 4.215210 2.159727 2.758492 5.337355 4.741318 6.592213 6.113850 2.970185 6.906835 2.996258 0.000000 4.481255 6.919495 2.757981 2.085203 4.580663 5.303269 5.488554 2.805072 2.177342 1.097183 4.220981 3.306349 2.707129 4.174637 4.020969 3.856348 5.008187 4.879094 4.720089 5.362939 5.753466 3.065651 0.000000 4.840894 8.373661 3.241384 2.048429 3.946633 4.674725 4.182457 3.195613 2.202975 1.089798 4.129332 4.268674 3.133361 4.478924 4.921546 5.115357 6.139778 6.299588 3.611189 6.727135 4.739495 2.428134 1.791457 0.000000 2.710933 6.690954 3.354863 2.683953 2.079650 3.261160 3.996448 2.172243 4.170077 4.008058 1.088636 2.774656 5.593270 6.180234 2.977972 3.949972 4.222263 4.961922 2.771103 5.058310 4.138401 4.197185 4.677499 4.540615 0.000000 4.074306 6.626060 2.668925 3.344167 2.060825 2.534660 4.229058 2.161271 3.832364 4.293632 1.088492 2.757118 5.013396 5.195663 3.559896 3.368788 4.628440 4.478886 3.345891 4.998738 3.782041 3.862483 4.931357 5.034258 1.779195 0.000000 7.049904 9.019429 3.349513 4.126756 5.212910 5.217083 5.485304 4.375531 2.127280 2.817403 5.439835 5.290546 1.096374 2.168386 6.429451 5.392735 7.436048 6.551692 5.369794 7.475509 5.358458 2.504608 2.917535 3.002427 6.285790 5.893023 0.000000 6.341881 7.429876 2.639661 3.831585 5.245381 5.376619 6.176301 3.703020 2.134244 2.786283 5.006377 4.167633 1.095365 2.171305 5.352927 3.942999 6.153947 4.964660 5.747447 5.975358 5.919733 3.052445 2.483962 3.505944 5.842893 5.290481 1.763109 0.000000 7.210767 8.138774 2.663273 4.800895 4.764533 4.290601 5.759068 4.066569 2.794964 4.219444 4.743224 4.732317 2.171629 1.091946 6.130173 4.305413 6.975863 5.422825 5.607324 6.662574 4.966697 3.096998 4.457891 4.948314 5.800222 4.587754 3.077062 2.527712 0.000000 7.851878 9.617687 3.381277 5.050872 4.746125 4.107969 5.027200 4.700070 2.801326 4.248551 5.214366 5.756311 2.176825 1.093768 7.099683 5.671510 8.137996 6.912066 5.235689 8.042629 4.300503 2.574296 4.718521 4.613037 6.261203 5.287200 2.522404 3.083000 1.764380 0.000000 8.398598 9.274582 3.956135 5.726444 6.068315 5.606733 6.628702 5.343997 3.484761 4.748141 6.204390 6.034933 2.176562 1.092692 7.382050 5.617799 8.205906 6.645108 6.645678 7.871211 5.976332 3.766449 4.818063 5.250920 7.231091 6.220028 2.514978 2.513454 1.771683 1.769336 0.000000 4.908642 4.869776 2.270574 3.818432 4.654381 4.940568 6.536884 2.682054 3.474573 3.991509 3.653244 2.132859 3.747793 4.028024 3.367762 1.081220 3.855289 2.142713 5.718913 3.374312 6.067617 4.290413 3.872265 5.074789 4.344061 3.402529 4.791681 3.311803 3.307428 4.796726 4.662913 0.000000 2.783887 2.859302 5.810963 5.056802 6.617135 7.679429 8.514441 4.736043 6.739602 6.043255 5.249685 3.416143 7.617129 8.510692 2.150687 3.855114 1.081029 3.399067 7.226529 2.151843 8.688656 7.467020 5.761136 6.804679 4.778572 5.431347 8.344750 7.121274 8.034552 9.145196 9.242452 4.936296 0.000000 5.623865 2.871691 4.681611 5.675863 6.807621 7.223807 8.830786 4.684106 5.813843 5.989081 5.554988 3.420645 5.946908 6.257569 3.864744 2.155174 3.397875 1.081973 7.870379 2.150039 8.420052 6.710919 5.565836 7.064149 5.909692 5.206833 6.910375 5.224562 5.516159 7.138545 6.659314 2.480696 4.292225 0.000000 4.192946 8.968529 4.136251 2.787026 2.136102 3.239401 2.150315 3.394301 3.990282 3.596360 2.848270 4.656946 5.464688 6.228229 4.980291 5.883065 6.353799 7.090117 1.078092 7.275352 3.155089 3.527500 4.581845 3.415057 2.749828 3.831655 5.710242 6.049069 6.300705 5.990779 7.271041 6.037810 6.835721 8.022553 0.000000 7.600988 11.029315 4.815962 5.438707 3.131951 2.100416 2.154591 5.207353 4.617927 5.526960 4.471359 6.635622 5.448378 5.149395 7.612066 7.222086 8.906622 8.568873 3.137901 9.317624 1.079269 3.605405 6.557512 5.526351 5.169363 4.629487 5.725061 6.427496 5.195923 4.314212 6.065669 6.758209 9.697020 9.145294 4.167953 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4336,-2.5249,.9666;5.5768,.5618,-.5305;-1.0496,1.1502,-.1935;-.8491,-.5372,1.3267;-2.4376,-1.2338,-.9267;-3.2493,-.5215,-1.7529;-4.4696,-1.6307,-.1995;-.4515,-.1127,.0274;-1.9867,1.4212,.8697;-1.3941,.5977,2.0059;-.9948,-1.1266,-1.0051;1.0712,.0192,-.0901;-2.0721,2.9186,1.1006;-2.6272,3.6711,-.1116;1.9687,-.9873,.2933;1.6142,1.191,-.6275;3.3466,-.8258,.1641;2.9845,1.3743,-.7721;-3.1876,-1.8805,-.0049;3.8415,.3578,-.3682;-4.4523,-.7968,-1.2788;-2.9673,1.0229,.5815;-.6022,1.1493,2.528;-2.1324,.2383,2.7224;-.552,-2.1057,-.8308;-.741,-.7838,-2.0066;-2.7111,3.0881,1.9752;-1.0728,3.2878,1.3552;-1.9955,3.5098,-.9876;-3.6341,3.324,-.3604;-2.678,4.745,.0835;.9337,1.9751,-.9294;4.018,-1.6137,.476;3.3806,2.291,-1.1886;-2.7546,-2.4932,.7693;-5.3456,-.392,-1.7295; 0.4554531 0.1590510 0.1354133 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= 568 RedAO= T EigKep= 2.23D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.27D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91766902793 -1777.91766903 1 1.772271853966e+03 -8.198856736532e+03 2.641722388615e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 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. PT628.600S 2021-07-12T19:47:20.000 -101.56975 -101.56957 -19.15618 -19.15327 -14.40781 -14.34340 -14.31041 -10.31475 -10.26675 -10.26184 -10.24316 -10.24272 -10.24021 -10.23535 -10.22195 -10.21908 -10.21255 -10.20757 -10.20688 -10.18694 -10.16828 -9.48444 -9.48429 -7.24913 -7.24895 -7.23933 -7.23912 -7.23873 -7.23867 -1.12238 -1.08711 -1.02323 -0.92796 -0.91518 -0.89120 -0.85845 -0.84840 -0.82623 -0.78428 -0.76970 -0.74995 -0.73193 -0.66908 -0.65921 -0.64160 -0.63486 -0.61221 -0.60755 -0.59754 -0.56053 -0.55012 -0.53802 -0.51851 -0.50392 -0.49622 -0.48528 -0.47593 -0.47021 -0.45879 -0.45419 -0.44875 -0.43704 -0.43551 -0.42874 -0.42310 -0.41957 -0.41086 -0.40547 -0.39571 -0.37818 -0.37262 -0.36793 -0.35539 -0.35104 -0.34026 -0.33629 -0.33463 -0.32795 -0.30643 -0.30042 -0.28858 -0.28511 -0.27890 -0.27472 -0.26590 -0.04985 -0.04775 -0.01830 -0.01133 -0.00530 0.00330 0.00826 0.01102 0.01592 0.02321 0.02372 0.02705 0.03006 0.03422 0.04074 0.04604 0.04811 0.05274 0.05293 0.05773 0.06155 0.06802 0.07157 0.07243 0.07755 0.08139 0.08233 0.08644 0.08680 0.09490 0.09867 0.10139 0.10273 0.10603 0.10812 0.11165 0.11430 0.11981 0.12338 0.12684 0.12893 0.13170 0.13530 0.13887 0.14733 0.14829 0.15196 0.15602 0.15964 0.16269 0.16424 0.16658 0.17159 0.17214 0.17470 0.17873 0.18148 0.18380 0.18709 0.18958 0.19129 0.19647 0.19813 0.20029 0.20594 0.20951 0.21046 0.21317 0.21711 0.22032 0.22280 0.22645 0.23028 0.23070 0.23304 0.23415 0.23644 0.24412 0.24631 0.24697 0.25248 0.25368 0.25870 0.26041 0.26517 0.26854 0.27162 0.27289 0.27661 0.27867 0.28290 0.28757 0.28939 0.29534 0.29900 0.30514 0.30748 0.31494 0.31657 0.31942 0.32682 0.33216 0.33505 0.33775 0.35007 0.35442 0.35884 0.36296 0.37390 0.37983 0.38645 0.39304 0.39796 0.40570 0.40937 0.41424 0.41916 0.42444 0.43186 0.44115 0.44979 0.45471 0.45808 0.46032 0.46818 0.47078 0.47764 0.48811 0.49307 0.50563 0.50975 0.51347 0.52083 0.53296 0.53565 0.53788 0.55096 0.55223 0.55849 0.57004 0.57185 0.58321 0.58646 0.59329 0.60156 0.60388 0.61179 0.61494 0.62374 0.63269 0.63417 0.63916 0.64499 0.65282 0.65770 0.65999 0.66853 0.67071 0.67587 0.67723 0.68652 0.68939 0.69584 0.70127 0.71052 0.71595 0.72353 0.72718 0.73050 0.73881 0.74564 0.75904 0.75934 0.76808 0.77192 0.77657 0.79133 0.80148 0.81016 0.81896 0.83322 0.83877 0.84394 0.84575 0.85183 0.85678 0.86349 0.87681 0.87753 0.88485 0.89110 0.89573 0.89996 0.90580 0.91521 0.92388 0.93551 0.94351 0.95038 0.96032 0.96126 0.96390 0.97829 0.98371 0.98850 0.99460 1.00061 1.00185 1.01478 1.02232 1.03421 1.04040 1.04510 1.06956 1.07451 1.08933 1.09916 1.10906 1.11267 1.12919 1.14564 1.16438 1.17609 1.18695 1.20332 1.21026 1.21195 1.22070 1.23259 1.24294 1.26158 1.26576 1.27055 1.28731 1.29933 1.31493 1.31718 1.33632 1.33837 1.34331 1.35781 1.36924 1.38004 1.38323 1.42190 1.44980 1.45314 1.46912 1.47603 1.48428 1.50260 1.51157 1.51723 1.52665 1.53153 1.54022 1.55019 1.55795 1.56265 1.57178 1.58034 1.59342 1.59929 1.60553 1.60855 1.62083 1.62652 1.64350 1.64845 1.66070 1.66580 1.67592 1.68788 1.69107 1.69223 1.70744 1.71693 1.72408 1.73404 1.74337 1.75234 1.75649 1.76315 1.77428 1.78916 1.79877 1.80404 1.80691 1.81707 1.83453 1.84743 1.86208 1.86589 1.87984 1.89796 1.90154 1.90890 1.92299 1.93294 1.94220 1.94711 1.96146 1.97435 1.98697 1.99798 2.00090 2.02707 2.03561 2.05829 2.06434 2.07417 2.08774 2.09420 2.12039 2.12149 2.13685 2.16268 2.17578 2.18954 2.21517 2.21830 2.23372 2.24218 2.26135 2.27236 2.27692 2.29050 2.30313 2.30755 2.31070 2.33379 2.34240 2.35393 2.37366 2.38211 2.39147 2.40403 2.41927 2.44289 2.44722 2.46784 2.47321 2.50254 2.51511 2.51908 2.52527 2.55021 2.55607 2.56376 2.57229 2.58426 2.59909 2.60619 2.60797 2.63125 2.64397 2.64938 2.65428 2.66136 2.66651 2.67051 2.68413 2.69721 2.70411 2.71962 2.72380 2.74770 2.75306 2.77554 2.78023 2.78229 2.79447 2.79938 2.81529 2.83063 2.83338 2.83976 2.85795 2.86124 2.87807 2.89300 2.90452 2.90887 2.92838 2.93332 2.93552 2.95909 2.97180 2.99366 3.01016 3.04621 3.07048 3.07585 3.08811 3.10345 3.11781 3.13665 3.15280 3.15989 3.18239 3.18863 3.19513 3.22389 3.24309 3.25939 3.32324 3.36019 3.39612 3.44131 3.47969 3.51016 3.52061 3.54760 3.57849 3.66778 3.67072 3.67737 3.76606 3.79848 3.80456 3.80891 3.81754 3.83155 3.84286 3.84595 3.89231 3.95972 3.99766 4.00148 4.05690 4.07093 4.10628 4.12947 4.14736 4.18896 4.20887 4.26495 4.31078 4.37407 4.46487 4.65483 4.80989 4.81818 5.10451 5.19177 5.24366 5.43673 5.44145 5.51211 5.56678 5.77053 9.76560 9.82330 23.46741 23.74244 23.82567 23.85272 23.86795 23.88901 23.89369 23.92191 23.94745 23.96718 23.98013 24.01976 24.05488 24.14146 25.82304 25.92048 26.10715 26.34195 26.58323 26.73065 35.48928 35.54452 35.68486 49.96503 50.00140 215.75608 215.82624 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 Cl Cl O O N N N 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 0.523628 0.426143 0.140872 0.089603 0.121245 -0.053544 -0.122759 -0.546449 0.247342 -0.357515 -0.764559 0.015922 -0.435339 -0.490324 -0.384886 -0.256137 -0.165592 -0.762802 -0.059740 0.474559 -0.076557 0.197074 0.161158 0.182043 0.199859 0.191071 0.147053 0.154307 0.150949 0.142465 0.144334 0.156136 0.164332 0.150953 0.161192 0.133964 -0.00000 1.2026 2.1173 1.1825 2.7069 -154.3397 -133.2225 -138.3101 -8.1820 -4.0396 2.6364 -12.3823 8.7350 3.6473 -8.1820 -4.0396 2.6364 36.7359 5.7296 22.7132 12.8592 40.7178 1.2895 -2.6299 2.3612 3.5707 -10.7817 -7774.5110 -2296.7865 -890.5676 -306.0804 132.3981 -21.6737 -27.7501 -46.5923 -5.3663 -1672.7240 -1373.1932 -532.3954 -7.3766 -30.0543 1.2414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BATRES PAULAPLA 2021-07-12T00:00:00.000 0 Wavefunction etaconazole_RR CONF58 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.917669 RMSD=4.448e-09 Dipole=-0.4170514,0.9228237,0.3296601 Quadrupole=7.1315553,-8.572763,1.4412077,-6.6915256,-1.9998787,-2.2393796 PG=C01 [X(C14H15Cl2N3O2)] 0 2.4343867936 -0.5260533022 1.6581217565 0 3.2334345798 4.5542670099 0.081103254 0 -1.5295416007 -0.0526961983 -0.5961131231 0 -0.5610717732 -0.9355967698 1.2696846413 0 -0.5083761646 -2.6924733679 -0.9657539597 0 -1.3372180343 -2.8774429376 -2.0276135224 0 -1.7077102442 -4.4544363454 -0.4438431877 0 -0.2863454476 -0.4162458751 -0.027023712 0 -2.5948563747 -0.5358499842 0.2487132755 0 -1.9039209736 -0.575111492 1.605795873 0 0.3594949564 -1.5358676133 -0.8747259174 0 0.6247129941 0.8151562564 0.0313492047 0 -3.7926039994 0.3885898109 0.1326203348 0 -4.3887983703 0.4064573806 -1.2773622348 0 1.8332276723 0.8527581398 0.7408589508 0 0.259416533 1.9670496185 -0.6732832945 0 2.6329336824 1.9935908461 0.762444341 0 1.042262602 3.1156434279 -0.672488754 0 -0.7531031418 -3.640287775 -0.0318617756 0 2.2269575065 3.1171190241 0.0537655004 0 -2.0290661566 -3.9450352753 -1.6676130107 0 -2.8628784474 -1.5500150338 -0.0719315466 0 -1.9268853973 0.407165172 2.0940734406 0 -2.2976742939 -1.3356366289 2.2797535649 0 1.3091148719 -1.8333200353 -0.4332826814 0 0.526118691 -1.1651369605 -1.8844838261 0 -4.54560207 0.0559277209 0.8567511187 0 -3.4829216613 1.3964004122 0.4296713954 0 -3.6461188746 0.738874199 -2.0055600624 0 -4.7208267358 -0.5924093712 -1.5746022985 0 -5.2486012857 1.0786710037 -1.3306913067 0 -0.6693467905 1.9518012917 -1.2266387609 0 3.556005128 2.0000227781 1.3250462953 0 0.7370818002 3.9952787235 -1.22364389 0 -0.2262379982 -3.6786862326 0.9079364558 0 -2.7820271653 -4.3756521427 -2.3098281137 Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4344,-.5261,1.6581;3.2334,4.5543,.0811;-1.5295,-.0527,-.5961;-.5611,-.9356,1.2697;-.5084,-2.6925,-.9658;-1.3372,-2.8774,-2.0276;-1.7077,-4.4544,-.4438;-.2863,-.4162,-.027;-2.5949,-.5359,.2487;-1.9039,-.5751,1.6058;.3595,-1.5359,-.8747;.6247,.8152,.0313;-3.7926,.3886,.1326;-4.3888,.4065,-1.2774;1.8332,.8528,.7409;.2594,1.967,-.6733;2.6329,1.9936,.7624;1.0423,3.1156,-.6725;-.7531,-3.6403,-.0319;2.227,3.1171,.0538;-2.0291,-3.945,-1.6676;-2.8629,-1.55,-.0719;-1.9269,.4072,2.0941;-2.2977,-1.3356,2.2798;1.3091,-1.8333,-.4333;.5261,-1.1651,-1.8845;-4.5456,.0559,.8568;-3.4829,1.3964,.4297;-3.6461,.7389,-2.0056;-4.7208,-.5924,-1.5746;-5.2486,1.0787,-1.3307;-.6693,1.9518,-1.2266;3.556,2,1.325;.7371,3.9953,-1.2236;-.2262,-3.6787,.9079;-2.782,-4.3757,-2.3098; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/gas/CONF58/opt #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 etaconazole_RR CONF58 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 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 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 589 A 568 A 568 910 589 85 85 2006.9888062812 36 36 36 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 -0.0439813583 0.000000 5.379137 0.000000 4.584580 6.660981 0.000000 3.048177 6.778614 2.280055 0.000000 4.498661 8.222670 2.854442 2.843691 0.000000 5.773966 8.975960 3.172598 3.904529 1.359683 0.000000 6.083372 10.288208 4.407975 4.078381 2.194381 2.265502 0.000000 3.202211 6.091514 1.414768 1.423605 2.472190 3.341285 4.301279 0.000000 5.223008 7.739920 1.442936 2.310511 3.237183 3.499482 4.077006 2.327995 0.000000 4.338901 7.418061 2.293792 1.430442 3.611597 4.338611 4.391888 2.303886 1.523354 0.000000 3.426400 6.801682 2.417826 2.409619 1.448870 2.451083 3.602366 1.545724 3.315169 3.492720 0.000000 2.778516 4.559479 2.405762 2.450448 3.818582 4.660879 5.782267 1.532901 3.498298 3.287205 2.533501 0.000000 6.476044 8.168276 2.418106 3.672763 4.635249 4.621959 5.304149 3.600985 1.517454 2.581877 4.685959 4.439021 0.000000 7.486154 8.783404 2.974941 4.789577 4.975756 4.545220 5.613490 4.366956 2.536745 3.930737 5.145972 5.197601 1.530953 0.000000 1.761784 4.012110 3.730356 3.034887 4.578679 5.624106 6.489073 2.587007 4.666730 4.093068 3.238446 1.401901 5.677622 6.556372 0.000000 4.047407 4.013425 2.699204 3.587991 4.731406 5.277553 6.719949 2.528953 3.906592 4.041882 3.510132 1.398859 4.422656 4.940269 2.391302 0.000000 2.681467 2.716963 4.833132 4.363382 5.900313 6.875573 7.865963 3.866880 5.830247 5.281337 4.506210 2.440524 6.652837 7.482281 1.393375 2.774095 0.000000 4.542214 2.727411 4.081469 4.770248 6.018696 6.589034 8.057341 3.828324 5.235518 5.243305 4.705701 2.441716 5.609007 6.099343 2.782773 1.390006 2.418320 0.000000 4.765983 9.113505 3.713765 3.007699 1.352922 2.214983 1.320546 3.257657 3.620540 3.660821 2.525248 4.664049 5.049502 5.580833 5.241533 5.734008 6.620933 7.019711 0.000000 3.986187 1.754747 4.957959 5.067156 6.501756 7.278067 8.547378 4.336806 6.052444 5.753740 5.099000 2.804768 6.609554 7.272401 2.398844 2.392170 1.389013 1.389586 7.385841 0.000000 6.532409 10.148402 4.067916 4.454149 2.091415 1.322122 1.363954 4.263914 3.951578 4.699708 3.483961 5.708629 5.013104 4.965493 6.613386 6.417055 7.931374 7.763795 2.096815 8.423236 0.000000 5.665916 8.628483 2.072322 2.734183 2.765468 2.813254 3.147760 2.815310 1.096895 2.164441 3.320899 4.215210 2.159727 2.758492 5.337355 4.741318 6.592213 6.113850 2.970185 6.906835 2.996258 0.000000 4.481255 6.919495 2.757981 2.085203 4.580663 5.303269 5.488554 2.805072 2.177342 1.097183 4.220981 3.306349 2.707129 4.174637 4.020969 3.856348 5.008187 4.879094 4.720089 5.362939 5.753466 3.065651 0.000000 4.840894 8.373661 3.241384 2.048429 3.946633 4.674725 4.182457 3.195613 2.202975 1.089798 4.129332 4.268674 3.133361 4.478924 4.921546 5.115357 6.139778 6.299588 3.611189 6.727135 4.739495 2.428134 1.791457 0.000000 2.710933 6.690954 3.354863 2.683953 2.079650 3.261160 3.996448 2.172243 4.170077 4.008058 1.088636 2.774656 5.593270 6.180234 2.977972 3.949972 4.222263 4.961922 2.771103 5.058310 4.138401 4.197185 4.677499 4.540615 0.000000 4.074306 6.626060 2.668925 3.344167 2.060825 2.534660 4.229058 2.161271 3.832364 4.293632 1.088492 2.757118 5.013396 5.195663 3.559896 3.368788 4.628440 4.478886 3.345891 4.998738 3.782041 3.862483 4.931357 5.034258 1.779195 0.000000 7.049904 9.019429 3.349513 4.126756 5.212910 5.217083 5.485304 4.375531 2.127280 2.817403 5.439835 5.290546 1.096374 2.168386 6.429451 5.392735 7.436048 6.551692 5.369794 7.475509 5.358458 2.504608 2.917535 3.002427 6.285790 5.893023 0.000000 6.341881 7.429876 2.639661 3.831585 5.245381 5.376619 6.176301 3.703020 2.134244 2.786283 5.006377 4.167633 1.095365 2.171305 5.352927 3.942999 6.153947 4.964660 5.747447 5.975358 5.919733 3.052445 2.483962 3.505944 5.842893 5.290481 1.763109 0.000000 7.210767 8.138774 2.663273 4.800895 4.764533 4.290601 5.759068 4.066569 2.794964 4.219444 4.743224 4.732317 2.171629 1.091946 6.130173 4.305413 6.975863 5.422825 5.607324 6.662574 4.966697 3.096998 4.457891 4.948314 5.800222 4.587754 3.077062 2.527712 0.000000 7.851878 9.617687 3.381277 5.050872 4.746125 4.107969 5.027200 4.700070 2.801326 4.248551 5.214366 5.756311 2.176825 1.093768 7.099683 5.671510 8.137996 6.912066 5.235689 8.042629 4.300503 2.574296 4.718521 4.613037 6.261203 5.287200 2.522404 3.083000 1.764380 0.000000 8.398598 9.274582 3.956135 5.726444 6.068315 5.606733 6.628702 5.343997 3.484761 4.748141 6.204390 6.034933 2.176562 1.092692 7.382050 5.617799 8.205906 6.645108 6.645678 7.871211 5.976332 3.766449 4.818063 5.250920 7.231091 6.220028 2.514978 2.513454 1.771683 1.769336 0.000000 4.908642 4.869776 2.270574 3.818432 4.654381 4.940568 6.536884 2.682054 3.474573 3.991509 3.653244 2.132859 3.747793 4.028024 3.367762 1.081220 3.855289 2.142713 5.718913 3.374312 6.067617 4.290413 3.872265 5.074789 4.344061 3.402529 4.791681 3.311803 3.307428 4.796726 4.662913 0.000000 2.783887 2.859302 5.810963 5.056802 6.617135 7.679429 8.514441 4.736043 6.739602 6.043255 5.249685 3.416143 7.617129 8.510692 2.150687 3.855114 1.081029 3.399067 7.226529 2.151843 8.688656 7.467020 5.761136 6.804679 4.778572 5.431347 8.344750 7.121274 8.034552 9.145196 9.242452 4.936296 0.000000 5.623865 2.871691 4.681611 5.675863 6.807621 7.223807 8.830786 4.684106 5.813843 5.989081 5.554988 3.420645 5.946908 6.257569 3.864744 2.155174 3.397875 1.081973 7.870379 2.150039 8.420052 6.710919 5.565836 7.064149 5.909692 5.206833 6.910375 5.224562 5.516159 7.138545 6.659314 2.480696 4.292225 0.000000 4.192946 8.968529 4.136251 2.787026 2.136102 3.239401 2.150315 3.394301 3.990282 3.596360 2.848270 4.656946 5.464688 6.228229 4.980291 5.883065 6.353799 7.090117 1.078092 7.275352 3.155089 3.527500 4.581845 3.415057 2.749828 3.831655 5.710242 6.049069 6.300705 5.990779 7.271041 6.037810 6.835721 8.022553 0.000000 7.600988 11.029315 4.815962 5.438707 3.131951 2.100416 2.154591 5.207353 4.617927 5.526960 4.471359 6.635622 5.448378 5.149395 7.612066 7.222086 8.906622 8.568873 3.137901 9.317624 1.079269 3.605405 6.557512 5.526351 5.169363 4.629487 5.725061 6.427496 5.195923 4.314212 6.065669 6.758209 9.697020 9.145294 4.167953 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4336,-2.5249,.9666;5.5768,.5618,-.5305;-1.0496,1.1502,-.1935;-.8491,-.5372,1.3267;-2.4376,-1.2338,-.9267;-3.2493,-.5215,-1.7529;-4.4696,-1.6307,-.1995;-.4515,-.1127,.0274;-1.9867,1.4212,.8697;-1.3941,.5977,2.0059;-.9948,-1.1266,-1.0051;1.0712,.0192,-.0901;-2.0721,2.9186,1.1006;-2.6272,3.6711,-.1116;1.9687,-.9873,.2933;1.6142,1.191,-.6275;3.3466,-.8258,.1641;2.9845,1.3743,-.7721;-3.1876,-1.8805,-.0049;3.8415,.3578,-.3682;-4.4523,-.7968,-1.2788;-2.9673,1.0229,.5815;-.6022,1.1493,2.528;-2.1324,.2383,2.7224;-.552,-2.1057,-.8308;-.741,-.7838,-2.0066;-2.7111,3.0881,1.9752;-1.0728,3.2878,1.3552;-1.9955,3.5098,-.9876;-3.6341,3.324,-.3604;-2.678,4.745,.0835;.9337,1.9751,-.9294;4.018,-1.6137,.476;3.3806,2.291,-1.1886;-2.7546,-2.4932,.7693;-5.3456,-.392,-1.7295; 0.4554531 0.1590510 0.1354133 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= 568 RedAO= T EigKep= 2.23D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.27D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91766902793 -1777.91766903 1 1.772271853966e+03 -8.198856736532e+03 2.641722388615e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 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 4.9761 249.16 0.0039 0.000 83 86 0.40813 84 87 0.18351 85 86 0.13764 85 87 0.50980 -1777.73480041 2 Singlet-A 5.3860 230.20 0.0854 0.000 81 86 -0.14569 82 86 -0.11903 83 87 -0.14135 84 86 -0.32612 85 86 0.56218 85 87 -0.12154 3 Singlet-A 5.5134 224.88 0.0098 0.000 81 86 0.14371 81 87 0.13232 82 86 0.12660 83 87 -0.26506 84 86 0.34889 84 87 0.40578 85 86 0.16367 85 87 -0.21362 4 Singlet-A 5.5594 223.02 0.0603 0.000 81 86 -0.16017 81 87 0.15382 82 86 -0.13609 82 87 0.12760 83 86 0.17391 83 87 0.11914 84 86 -0.31539 84 87 0.42473 85 86 -0.24314 85 87 -0.15363 5 Singlet-A 5.7252 216.56 0.0071 0.000 79 86 -0.11040 80 86 -0.10547 81 86 0.35979 82 86 0.40283 83 86 -0.19230 83 87 0.13581 84 86 -0.33522 6 Singlet-A 5.8065 213.53 0.0085 0.000 79 87 -0.12035 81 87 0.38071 82 87 0.41705 83 87 -0.26968 84 87 -0.20147 85 87 0.16675 7 Singlet-A 5.8121 213.32 0.0020 0.000 84 88 0.20611 85 88 0.60916 85 89 0.23188 8 Singlet-A 5.9017 210.08 0.0012 0.000 81 86 0.44033 81 88 -0.10421 81 89 0.14924 82 86 -0.39407 82 88 0.16251 82 89 -0.22297 9 Singlet-A 6.0581 204.66 0.0716 0.000 80 86 0.55235 80 87 0.10314 81 87 -0.24199 82 87 0.19609 83 86 -0.20015 84 87 0.10948 85 87 0.12975 10 Singlet-A 6.0657 204.40 0.0008 0.000 80 86 0.33181 81 87 0.43592 82 86 0.10273 82 87 -0.41010 PT41788.400S 2021-07-12T21:14:45.000 -101.56975 -101.56957 -19.15618 -19.15327 -14.40781 -14.34340 -14.31041 -10.31475 -10.26675 -10.26184 -10.24316 -10.24272 -10.24021 -10.23535 -10.22195 -10.21908 -10.21255 -10.20757 -10.20688 -10.18694 -10.16828 -9.48444 -9.48429 -7.24913 -7.24895 -7.23933 -7.23912 -7.23873 -7.23867 -1.12238 -1.08711 -1.02323 -0.92796 -0.91518 -0.89120 -0.85845 -0.84840 -0.82623 -0.78428 -0.76970 -0.74995 -0.73193 -0.66908 -0.65921 -0.64160 -0.63486 -0.61221 -0.60755 -0.59754 -0.56053 -0.55012 -0.53802 -0.51851 -0.50392 -0.49622 -0.48528 -0.47593 -0.47021 -0.45879 -0.45419 -0.44875 -0.43704 -0.43551 -0.42874 -0.42310 -0.41957 -0.41086 -0.40547 -0.39571 -0.37818 -0.37262 -0.36793 -0.35539 -0.35104 -0.34026 -0.33629 -0.33463 -0.32795 -0.30643 -0.30042 -0.28858 -0.28511 -0.27890 -0.27472 -0.26590 -0.04985 -0.04775 -0.01830 -0.01133 -0.00530 0.00330 0.00826 0.01102 0.01592 0.02321 0.02372 0.02705 0.03006 0.03422 0.04074 0.04604 0.04811 0.05274 0.05293 0.05773 0.06155 0.06802 0.07157 0.07243 0.07755 0.08139 0.08233 0.08644 0.08680 0.09490 0.09867 0.10139 0.10273 0.10603 0.10812 0.11165 0.11430 0.11981 0.12338 0.12684 0.12893 0.13170 0.13530 0.13887 0.14733 0.14829 0.15196 0.15602 0.15964 0.16269 0.16424 0.16658 0.17159 0.17214 0.17470 0.17873 0.18148 0.18380 0.18709 0.18958 0.19129 0.19647 0.19813 0.20029 0.20594 0.20951 0.21046 0.21317 0.21711 0.22032 0.22280 0.22645 0.23028 0.23070 0.23304 0.23415 0.23644 0.24412 0.24631 0.24697 0.25248 0.25368 0.25870 0.26041 0.26517 0.26854 0.27162 0.27289 0.27661 0.27867 0.28290 0.28757 0.28939 0.29534 0.29900 0.30514 0.30748 0.31494 0.31657 0.31942 0.32682 0.33216 0.33505 0.33775 0.35007 0.35442 0.35884 0.36296 0.37390 0.37983 0.38645 0.39304 0.39796 0.40570 0.40937 0.41424 0.41916 0.42444 0.43186 0.44115 0.44979 0.45471 0.45808 0.46032 0.46818 0.47078 0.47764 0.48811 0.49307 0.50563 0.50975 0.51347 0.52083 0.53296 0.53565 0.53788 0.55096 0.55223 0.55849 0.57004 0.57185 0.58321 0.58646 0.59329 0.60156 0.60388 0.61179 0.61494 0.62374 0.63269 0.63417 0.63916 0.64499 0.65282 0.65770 0.65999 0.66853 0.67071 0.67587 0.67723 0.68652 0.68939 0.69584 0.70127 0.71052 0.71595 0.72353 0.72718 0.73050 0.73881 0.74564 0.75904 0.75934 0.76808 0.77192 0.77657 0.79133 0.80148 0.81016 0.81896 0.83322 0.83877 0.84394 0.84575 0.85183 0.85678 0.86349 0.87681 0.87753 0.88485 0.89110 0.89573 0.89996 0.90580 0.91521 0.92388 0.93551 0.94351 0.95038 0.96032 0.96126 0.96390 0.97829 0.98371 0.98850 0.99460 1.00061 1.00185 1.01478 1.02232 1.03421 1.04040 1.04510 1.06956 1.07451 1.08933 1.09916 1.10906 1.11267 1.12919 1.14564 1.16438 1.17609 1.18695 1.20332 1.21026 1.21195 1.22070 1.23259 1.24294 1.26158 1.26576 1.27055 1.28731 1.29933 1.31493 1.31718 1.33632 1.33837 1.34331 1.35781 1.36924 1.38004 1.38323 1.42190 1.44980 1.45314 1.46912 1.47603 1.48428 1.50260 1.51157 1.51723 1.52665 1.53153 1.54022 1.55019 1.55795 1.56265 1.57178 1.58034 1.59342 1.59929 1.60553 1.60855 1.62083 1.62652 1.64350 1.64845 1.66070 1.66580 1.67592 1.68788 1.69107 1.69223 1.70744 1.71693 1.72408 1.73404 1.74337 1.75234 1.75649 1.76315 1.77428 1.78916 1.79877 1.80404 1.80691 1.81707 1.83453 1.84743 1.86208 1.86589 1.87984 1.89796 1.90154 1.90890 1.92299 1.93294 1.94220 1.94711 1.96146 1.97435 1.98697 1.99798 2.00090 2.02707 2.03561 2.05829 2.06434 2.07417 2.08774 2.09420 2.12039 2.12149 2.13685 2.16268 2.17578 2.18954 2.21517 2.21830 2.23372 2.24218 2.26135 2.27236 2.27692 2.29050 2.30313 2.30755 2.31070 2.33379 2.34240 2.35393 2.37366 2.38211 2.39147 2.40403 2.41927 2.44289 2.44722 2.46784 2.47321 2.50254 2.51511 2.51908 2.52527 2.55021 2.55607 2.56376 2.57229 2.58426 2.59909 2.60619 2.60797 2.63125 2.64397 2.64938 2.65428 2.66136 2.66651 2.67051 2.68413 2.69721 2.70411 2.71962 2.72380 2.74770 2.75306 2.77554 2.78023 2.78229 2.79447 2.79938 2.81529 2.83063 2.83338 2.83976 2.85795 2.86124 2.87807 2.89300 2.90452 2.90887 2.92838 2.93332 2.93552 2.95909 2.97180 2.99366 3.01016 3.04621 3.07048 3.07585 3.08811 3.10345 3.11781 3.13665 3.15280 3.15989 3.18239 3.18863 3.19513 3.22389 3.24309 3.25939 3.32324 3.36019 3.39612 3.44131 3.47969 3.51016 3.52061 3.54760 3.57849 3.66778 3.67072 3.67737 3.76606 3.79848 3.80456 3.80891 3.81754 3.83155 3.84286 3.84595 3.89231 3.95972 3.99766 4.00148 4.05690 4.07093 4.10628 4.12947 4.14736 4.18896 4.20887 4.26495 4.31078 4.37407 4.46487 4.65483 4.80989 4.81818 5.10451 5.19177 5.24366 5.43673 5.44145 5.51211 5.56678 5.77053 9.76560 9.82330 23.46741 23.74244 23.82567 23.85272 23.86795 23.88901 23.89369 23.92191 23.94745 23.96718 23.98013 24.01976 24.05488 24.14146 25.82304 25.92048 26.10715 26.34195 26.58323 26.73065 35.48928 35.54452 35.68486 49.96503 50.00140 215.75608 215.82624 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 Cl Cl O O N N N 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 0.523628 0.426143 0.140872 0.089603 0.121245 -0.053544 -0.122759 -0.546449 0.247342 -0.357515 -0.764559 0.015922 -0.435339 -0.490324 -0.384886 -0.256137 -0.165592 -0.762802 -0.059740 0.474559 -0.076557 0.197074 0.161158 0.182043 0.199859 0.191071 0.147053 0.154307 0.150949 0.142465 0.144334 0.156136 0.164332 0.150953 0.161192 0.133964 -0.00000 1.2026 2.1173 1.1825 2.7069 -154.3397 -133.2225 -138.3101 -8.1820 -4.0396 2.6364 -12.3823 8.7350 3.6473 -8.1820 -4.0396 2.6364 36.7359 5.7296 22.7132 12.8592 40.7178 1.2895 -2.6299 2.3612 3.5707 -10.7817 -7774.5110 -2296.7865 -890.5676 -306.0804 132.3981 -21.6737 -27.7501 -46.5923 -5.3663 -1672.7240 -1373.1932 -532.3954 -7.3766 -30.0543 1.2414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BATRES PAULAPLA 2021-07-12T00:00:00.000 0 Electronic spectrum etaconazole_RR CONF58 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.917669 RMSD=4.717e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 2.4343867936 -0.5260533022 1.6581217565 0 3.2334345798 4.5542670099 0.081103254 0 -1.5295416007 -0.0526961983 -0.5961131231 0 -0.5610717732 -0.9355967698 1.2696846413 0 -0.5083761646 -2.6924733679 -0.9657539597 0 -1.3372180343 -2.8774429376 -2.0276135224 0 -1.7077102442 -4.4544363454 -0.4438431877 0 -0.2863454476 -0.4162458751 -0.027023712 0 -2.5948563747 -0.5358499842 0.2487132755 0 -1.9039209736 -0.575111492 1.605795873 0 0.3594949564 -1.5358676133 -0.8747259174 0 0.6247129941 0.8151562564 0.0313492047 0 -3.7926039994 0.3885898109 0.1326203348 0 -4.3887983703 0.4064573806 -1.2773622348 0 1.8332276723 0.8527581398 0.7408589508 0 0.259416533 1.9670496185 -0.6732832945 0 2.6329336824 1.9935908461 0.762444341 0 1.042262602 3.1156434279 -0.672488754 0 -0.7531031418 -3.640287775 -0.0318617756 0 2.2269575065 3.1171190241 0.0537655004 0 -2.0290661566 -3.9450352753 -1.6676130107 0 -2.8628784474 -1.5500150338 -0.0719315466 0 -1.9268853973 0.407165172 2.0940734406 0 -2.2976742939 -1.3356366289 2.2797535649 0 1.3091148719 -1.8333200353 -0.4332826814 0 0.526118691 -1.1651369605 -1.8844838261 0 -4.54560207 0.0559277209 0.8567511187 0 -3.4829216613 1.3964004122 0.4296713954 0 -3.6461188746 0.738874199 -2.0055600624 0 -4.7208267358 -0.5924093712 -1.5746022985 0 -5.2486012857 1.0786710037 -1.3306913067 0 -0.6693467905 1.9518012917 -1.2266387609 0 3.556005128 2.0000227781 1.3250462953 0 0.7370818002 3.9952787235 -1.22364389 0 -0.2262379982 -3.6786862326 0.9079364558 0 -2.7820271653 -4.3756521427 -2.3098281137 Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4344,-.5261,1.6581;3.2334,4.5543,.0811;-1.5295,-.0527,-.5961;-.5611,-.9356,1.2697;-.5084,-2.6925,-.9658;-1.3372,-2.8774,-2.0276;-1.7077,-4.4544,-.4438;-.2863,-.4162,-.027;-2.5949,-.5359,.2487;-1.9039,-.5751,1.6058;.3595,-1.5359,-.8747;.6247,.8152,.0313;-3.7926,.3886,.1326;-4.3888,.4065,-1.2774;1.8332,.8528,.7409;.2594,1.967,-.6733;2.6329,1.9936,.7624;1.0423,3.1156,-.6725;-.7531,-3.6403,-.0319;2.227,3.1171,.0538;-2.0291,-3.945,-1.6676;-2.8629,-1.55,-.0719;-1.9269,.4072,2.0941;-2.2977,-1.3356,2.2798;1.3091,-1.8333,-.4333;.5261,-1.1651,-1.8845;-4.5456,.0559,.8568;-3.4829,1.3964,.4297;-3.6461,.7389,-2.0056;-4.7208,-.5924,-1.5746;-5.2486,1.0787,-1.3307;-.6693,1.9518,-1.2266;3.556,2,1.325;.7371,3.9953,-1.2236;-.2262,-3.6787,.9079;-2.782,-4.3757,-2.3098; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/gas/CONF58/opt #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 etaconazole_RR CONF58 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 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 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 1096 A 970 A 970 1417 1096 85 85 2006.9888062812 36 36 36 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 -0.0439813583 0.000000 5.379137 0.000000 4.584580 6.660981 0.000000 3.048177 6.778614 2.280055 0.000000 4.498661 8.222670 2.854442 2.843691 0.000000 5.773966 8.975960 3.172598 3.904529 1.359683 0.000000 6.083372 10.288208 4.407975 4.078381 2.194381 2.265502 0.000000 3.202211 6.091514 1.414768 1.423605 2.472190 3.341285 4.301279 0.000000 5.223008 7.739920 1.442936 2.310511 3.237183 3.499482 4.077006 2.327995 0.000000 4.338901 7.418061 2.293792 1.430442 3.611597 4.338611 4.391888 2.303886 1.523354 0.000000 3.426400 6.801682 2.417826 2.409619 1.448870 2.451083 3.602366 1.545724 3.315169 3.492720 0.000000 2.778516 4.559479 2.405762 2.450448 3.818582 4.660879 5.782267 1.532901 3.498298 3.287205 2.533501 0.000000 6.476044 8.168276 2.418106 3.672763 4.635249 4.621959 5.304149 3.600985 1.517454 2.581877 4.685959 4.439021 0.000000 7.486154 8.783404 2.974941 4.789577 4.975756 4.545220 5.613490 4.366956 2.536745 3.930737 5.145972 5.197601 1.530953 0.000000 1.761784 4.012110 3.730356 3.034887 4.578679 5.624106 6.489073 2.587007 4.666730 4.093068 3.238446 1.401901 5.677622 6.556372 0.000000 4.047407 4.013425 2.699204 3.587991 4.731406 5.277553 6.719949 2.528953 3.906592 4.041882 3.510132 1.398859 4.422656 4.940269 2.391302 0.000000 2.681467 2.716963 4.833132 4.363382 5.900313 6.875573 7.865963 3.866880 5.830247 5.281337 4.506210 2.440524 6.652837 7.482281 1.393375 2.774095 0.000000 4.542214 2.727411 4.081469 4.770248 6.018696 6.589034 8.057341 3.828324 5.235518 5.243305 4.705701 2.441716 5.609007 6.099343 2.782773 1.390006 2.418320 0.000000 4.765983 9.113505 3.713765 3.007699 1.352922 2.214983 1.320546 3.257657 3.620540 3.660821 2.525248 4.664049 5.049502 5.580833 5.241533 5.734008 6.620933 7.019711 0.000000 3.986187 1.754747 4.957959 5.067156 6.501756 7.278067 8.547378 4.336806 6.052444 5.753740 5.099000 2.804768 6.609554 7.272401 2.398844 2.392170 1.389013 1.389586 7.385841 0.000000 6.532409 10.148402 4.067916 4.454149 2.091415 1.322122 1.363954 4.263914 3.951578 4.699708 3.483961 5.708629 5.013104 4.965493 6.613386 6.417055 7.931374 7.763795 2.096815 8.423236 0.000000 5.665916 8.628483 2.072322 2.734183 2.765468 2.813254 3.147760 2.815310 1.096895 2.164441 3.320899 4.215210 2.159727 2.758492 5.337355 4.741318 6.592213 6.113850 2.970185 6.906835 2.996258 0.000000 4.481255 6.919495 2.757981 2.085203 4.580663 5.303269 5.488554 2.805072 2.177342 1.097183 4.220981 3.306349 2.707129 4.174637 4.020969 3.856348 5.008187 4.879094 4.720089 5.362939 5.753466 3.065651 0.000000 4.840894 8.373661 3.241384 2.048429 3.946633 4.674725 4.182457 3.195613 2.202975 1.089798 4.129332 4.268674 3.133361 4.478924 4.921546 5.115357 6.139778 6.299588 3.611189 6.727135 4.739495 2.428134 1.791457 0.000000 2.710933 6.690954 3.354863 2.683953 2.079650 3.261160 3.996448 2.172243 4.170077 4.008058 1.088636 2.774656 5.593270 6.180234 2.977972 3.949972 4.222263 4.961922 2.771103 5.058310 4.138401 4.197185 4.677499 4.540615 0.000000 4.074306 6.626060 2.668925 3.344167 2.060825 2.534660 4.229058 2.161271 3.832364 4.293632 1.088492 2.757118 5.013396 5.195663 3.559896 3.368788 4.628440 4.478886 3.345891 4.998738 3.782041 3.862483 4.931357 5.034258 1.779195 0.000000 7.049904 9.019429 3.349513 4.126756 5.212910 5.217083 5.485304 4.375531 2.127280 2.817403 5.439835 5.290546 1.096374 2.168386 6.429451 5.392735 7.436048 6.551692 5.369794 7.475509 5.358458 2.504608 2.917535 3.002427 6.285790 5.893023 0.000000 6.341881 7.429876 2.639661 3.831585 5.245381 5.376619 6.176301 3.703020 2.134244 2.786283 5.006377 4.167633 1.095365 2.171305 5.352927 3.942999 6.153947 4.964660 5.747447 5.975358 5.919733 3.052445 2.483962 3.505944 5.842893 5.290481 1.763109 0.000000 7.210767 8.138774 2.663273 4.800895 4.764533 4.290601 5.759068 4.066569 2.794964 4.219444 4.743224 4.732317 2.171629 1.091946 6.130173 4.305413 6.975863 5.422825 5.607324 6.662574 4.966697 3.096998 4.457891 4.948314 5.800222 4.587754 3.077062 2.527712 0.000000 7.851878 9.617687 3.381277 5.050872 4.746125 4.107969 5.027200 4.700070 2.801326 4.248551 5.214366 5.756311 2.176825 1.093768 7.099683 5.671510 8.137996 6.912066 5.235689 8.042629 4.300503 2.574296 4.718521 4.613037 6.261203 5.287200 2.522404 3.083000 1.764380 0.000000 8.398598 9.274582 3.956135 5.726444 6.068315 5.606733 6.628702 5.343997 3.484761 4.748141 6.204390 6.034933 2.176562 1.092692 7.382050 5.617799 8.205906 6.645108 6.645678 7.871211 5.976332 3.766449 4.818063 5.250920 7.231091 6.220028 2.514978 2.513454 1.771683 1.769336 0.000000 4.908642 4.869776 2.270574 3.818432 4.654381 4.940568 6.536884 2.682054 3.474573 3.991509 3.653244 2.132859 3.747793 4.028024 3.367762 1.081220 3.855289 2.142713 5.718913 3.374312 6.067617 4.290413 3.872265 5.074789 4.344061 3.402529 4.791681 3.311803 3.307428 4.796726 4.662913 0.000000 2.783887 2.859302 5.810963 5.056802 6.617135 7.679429 8.514441 4.736043 6.739602 6.043255 5.249685 3.416143 7.617129 8.510692 2.150687 3.855114 1.081029 3.399067 7.226529 2.151843 8.688656 7.467020 5.761136 6.804679 4.778572 5.431347 8.344750 7.121274 8.034552 9.145196 9.242452 4.936296 0.000000 5.623865 2.871691 4.681611 5.675863 6.807621 7.223807 8.830786 4.684106 5.813843 5.989081 5.554988 3.420645 5.946908 6.257569 3.864744 2.155174 3.397875 1.081973 7.870379 2.150039 8.420052 6.710919 5.565836 7.064149 5.909692 5.206833 6.910375 5.224562 5.516159 7.138545 6.659314 2.480696 4.292225 0.000000 4.192946 8.968529 4.136251 2.787026 2.136102 3.239401 2.150315 3.394301 3.990282 3.596360 2.848270 4.656946 5.464688 6.228229 4.980291 5.883065 6.353799 7.090117 1.078092 7.275352 3.155089 3.527500 4.581845 3.415057 2.749828 3.831655 5.710242 6.049069 6.300705 5.990779 7.271041 6.037810 6.835721 8.022553 0.000000 7.600988 11.029315 4.815962 5.438707 3.131951 2.100416 2.154591 5.207353 4.617927 5.526960 4.471359 6.635622 5.448378 5.149395 7.612066 7.222086 8.906622 8.568873 3.137901 9.317624 1.079269 3.605405 6.557512 5.526351 5.169363 4.629487 5.725061 6.427496 5.195923 4.314212 6.065669 6.758209 9.697020 9.145294 4.167953 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4336,-2.5249,.9666;5.5768,.5618,-.5305;-1.0496,1.1502,-.1935;-.8491,-.5372,1.3267;-2.4376,-1.2338,-.9267;-3.2493,-.5215,-1.7529;-4.4696,-1.6307,-.1995;-.4515,-.1127,.0274;-1.9867,1.4212,.8697;-1.3941,.5977,2.0059;-.9948,-1.1266,-1.0051;1.0712,.0192,-.0901;-2.0721,2.9186,1.1006;-2.6272,3.6711,-.1116;1.9687,-.9873,.2933;1.6142,1.191,-.6275;3.3466,-.8258,.1641;2.9845,1.3743,-.7721;-3.1876,-1.8805,-.0049;3.8415,.3578,-.3682;-4.4523,-.7968,-1.2788;-2.9673,1.0229,.5815;-.6022,1.1493,2.528;-2.1324,.2383,2.7224;-.552,-2.1057,-.8308;-.741,-.7838,-2.0066;-2.7111,3.0881,1.9752;-1.0728,3.2878,1.3552;-1.9955,3.5098,-.9876;-3.6341,3.324,-.3604;-2.678,4.745,.0835;.9337,1.9751,-.9294;4.018,-1.6137,.476;3.3806,2.291,-1.1886;-2.7546,-2.4932,.7693;-5.3456,-.392,-1.7295; 0.4554531 0.1590510 0.1354133 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= 970 RedAO= T EigKep= 1.04D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 4.71D-07 NBFU= 967 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= 1072 1072 1072 1072 1072 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.92168563297 -1777.98714459706 -0.065458964094 -1777.98690044131 0.000244155756 -1777.98766756742 -0.000767126112 -1777.98769470957 -0.000027142152 -1777.98770200009 -0.000007290515 -1777.98770304500 -0.000001044913 -1777.98770310522 -0.000000060219 -1777.98770311684 -0.000000011626 -1777.98770311803 -0.000000001184 -1777.98770311809 -0.000000000065 -1777.98770311813 -0.000000000039 -1777.98770311809 0.000000000042 -1777.98770312 13 1.771952647263e+03 -8.198996437843e+03 2.642111262540e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1837829746 LenY= 1836627434 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. PT40471.400S 2021-07-12T22:39:28.000 -101.56766 -101.56764 -19.15550 -19.15229 -14.40614 -14.34198 -14.30914 -10.31193 -10.26451 -10.25956 -10.24057 -10.24036 -10.23759 -10.23277 -10.21998 -10.21700 -10.21034 -10.20572 -10.20494 -10.18509 -10.16691 -9.48265 -9.48235 -7.24660 -7.24627 -7.23792 -7.23758 -7.23729 -7.23717 -1.11790 -1.08271 -1.01993 -0.92472 -0.91192 -0.88783 -0.85541 -0.84565 -0.82362 -0.78226 -0.76747 -0.74758 -0.72969 -0.66701 -0.65675 -0.63950 -0.63240 -0.61007 -0.60561 -0.59573 -0.55828 -0.54811 -0.53599 -0.51629 -0.50170 -0.49421 -0.48345 -0.47394 -0.46845 -0.45673 -0.45219 -0.44735 -0.43556 -0.43420 -0.42746 -0.42143 -0.41825 -0.40966 -0.40320 -0.39373 -0.37777 -0.37190 -0.36734 -0.35485 -0.34968 -0.33962 -0.33567 -0.33379 -0.32717 -0.30557 -0.29972 -0.28786 -0.28448 -0.27824 -0.27372 -0.26491 -0.05051 -0.04831 -0.01967 -0.01188 -0.00599 0.00239 0.00711 0.01021 0.01442 0.02192 0.02266 0.02575 0.02872 0.03279 0.03984 0.04427 0.04643 0.05090 0.05154 0.05582 0.06011 0.06652 0.07035 0.07066 0.07592 0.07973 0.08079 0.08469 0.08487 0.09250 0.09726 0.09910 0.10030 0.10364 0.10583 0.10933 0.11126 0.11742 0.12144 0.12393 0.12601 0.12826 0.13285 0.13553 0.14286 0.14422 0.14901 0.15141 0.15553 0.15770 0.15960 0.16124 0.16648 0.16816 0.16900 0.17404 0.17540 0.17813 0.18040 0.18426 0.18605 0.19007 0.19094 0.19469 0.19724 0.20063 0.20421 0.20581 0.21053 0.21140 0.21377 0.21927 0.22022 0.22283 0.22362 0.22598 0.22940 0.23619 0.23702 0.23905 0.24355 0.24412 0.24893 0.25039 0.25186 0.25854 0.25966 0.26227 0.26437 0.26566 0.26959 0.27647 0.27771 0.27874 0.28434 0.28850 0.29172 0.29461 0.29708 0.30361 0.30410 0.30878 0.30966 0.31172 0.32086 0.32231 0.32759 0.33418 0.33939 0.34197 0.34395 0.34950 0.35052 0.35422 0.35954 0.36367 0.36683 0.37155 0.37628 0.38138 0.38449 0.38810 0.39368 0.39555 0.39776 0.40684 0.40932 0.41169 0.41365 0.41934 0.42112 0.42768 0.42873 0.43065 0.43997 0.44065 0.44774 0.44968 0.45254 0.45667 0.45815 0.46331 0.46657 0.47074 0.47611 0.48501 0.49112 0.49375 0.49818 0.50016 0.50169 0.50938 0.51572 0.52067 0.52288 0.52925 0.53268 0.53703 0.54249 0.54454 0.55239 0.55393 0.55580 0.55829 0.56127 0.56188 0.56964 0.57406 0.57742 0.58428 0.58667 0.58802 0.59068 0.59390 0.59983 0.60295 0.60569 0.60698 0.61156 0.61389 0.62099 0.62425 0.63111 0.63432 0.63535 0.63819 0.64182 0.65137 0.65394 0.65919 0.66451 0.66722 0.67201 0.67874 0.68668 0.68946 0.69305 0.69713 0.70151 0.70658 0.70994 0.71763 0.72236 0.72321 0.73288 0.73424 0.74150 0.75003 0.75186 0.75884 0.76692 0.76848 0.77622 0.78122 0.78285 0.78531 0.78864 0.80018 0.80360 0.80562 0.81127 0.82398 0.82763 0.83598 0.83704 0.85048 0.85558 0.85860 0.86885 0.87319 0.87868 0.88824 0.88993 0.90295 0.90367 0.90700 0.91129 0.91602 0.92284 0.92617 0.93341 0.93836 0.94325 0.96252 0.96606 0.96970 0.97884 0.98342 0.99024 0.99623 0.99832 1.01546 1.01749 1.02358 1.02836 1.03524 1.03863 1.04336 1.05677 1.06467 1.07136 1.07450 1.08121 1.08823 1.09065 1.09358 1.09973 1.10892 1.11099 1.11414 1.11647 1.12521 1.12732 1.12989 1.13276 1.13856 1.14162 1.15239 1.15343 1.15497 1.16030 1.16574 1.17085 1.17609 1.17964 1.18227 1.18753 1.18847 1.19705 1.19943 1.20722 1.21002 1.21186 1.21640 1.22829 1.22991 1.23394 1.24001 1.24449 1.24627 1.25075 1.25716 1.26296 1.27040 1.27488 1.27972 1.28750 1.28792 1.29113 1.29780 1.30584 1.31051 1.31236 1.31600 1.32501 1.32860 1.33202 1.33791 1.34179 1.34745 1.35267 1.36074 1.36340 1.36898 1.37431 1.37727 1.38645 1.39241 1.39742 1.40135 1.40824 1.41547 1.42221 1.42369 1.43628 1.43776 1.44945 1.45395 1.45765 1.46971 1.47671 1.48240 1.49611 1.49632 1.51044 1.51308 1.51610 1.52043 1.53504 1.53873 1.54286 1.54868 1.55269 1.56699 1.57330 1.57972 1.58626 1.58839 1.60185 1.60824 1.60939 1.61852 1.62166 1.62349 1.63069 1.64282 1.64757 1.65969 1.66428 1.67664 1.68350 1.69137 1.70209 1.71447 1.71897 1.72459 1.72627 1.73461 1.74278 1.75435 1.76292 1.77628 1.77985 1.78980 1.80787 1.81078 1.82472 1.84084 1.84319 1.86014 1.86530 1.87573 1.89048 1.89657 1.90358 1.91085 1.91702 1.92131 1.92590 1.93710 1.94139 1.94853 1.96518 1.98007 1.98714 2.00308 2.01028 2.02396 2.02557 2.04047 2.04937 2.05764 2.06949 2.07468 2.08105 2.08642 2.09700 2.09909 2.10694 2.11157 2.12892 2.13343 2.14706 2.15193 2.16050 2.16551 2.16962 2.17483 2.18827 2.19680 2.20056 2.20464 2.21199 2.21976 2.22639 2.23427 2.24782 2.25603 2.26610 2.27776 2.27896 2.29001 2.30699 2.31701 2.32225 2.33065 2.34029 2.35083 2.36553 2.37547 2.37683 2.39082 2.40038 2.40957 2.41622 2.42749 2.44372 2.45053 2.45506 2.46242 2.47550 2.51017 2.51601 2.52910 2.54061 2.55824 2.56475 2.57369 2.58575 2.59830 2.62852 2.64695 2.64926 2.66051 2.68588 2.70864 2.71532 2.72840 2.74191 2.74686 2.75878 2.77347 2.78410 2.79411 2.79661 2.80234 2.81652 2.81988 2.82502 2.83603 2.84827 2.85667 2.86174 2.86470 2.86574 2.88207 2.88672 2.89400 2.91001 2.92092 2.92189 2.93574 2.93765 2.94204 2.94571 2.95472 2.96326 2.96756 2.97777 2.98307 2.99288 2.99779 3.00205 3.00768 3.01886 3.03323 3.04568 3.07041 3.08418 3.09197 3.09791 3.10681 3.11518 3.12996 3.13701 3.14495 3.15637 3.16205 3.16831 3.17808 3.18312 3.18507 3.19571 3.20268 3.20723 3.21752 3.22464 3.23468 3.24136 3.24595 3.24803 3.25700 3.26979 3.28800 3.29371 3.29960 3.30463 3.31007 3.31696 3.31851 3.32272 3.33158 3.34816 3.35912 3.36553 3.38356 3.38409 3.38953 3.39962 3.40886 3.41652 3.42217 3.42418 3.44796 3.45704 3.45994 3.46520 3.49007 3.49944 3.51381 3.52202 3.52976 3.54622 3.55361 3.56613 3.57624 3.58646 3.59826 3.60844 3.61765 3.62778 3.63394 3.64396 3.65060 3.66523 3.68140 3.68612 3.70358 3.70615 3.71958 3.72727 3.73243 3.75818 3.78445 3.78693 3.80139 3.82156 3.82725 3.83927 3.84329 3.86235 3.87036 3.88938 3.90299 3.91592 3.92413 3.92981 3.93839 3.97480 3.98409 3.98703 4.00056 4.01804 4.03259 4.04269 4.05697 4.07568 4.08774 4.09177 4.10531 4.12091 4.13379 4.14851 4.15383 4.16977 4.17745 4.18541 4.20305 4.20623 4.21002 4.22288 4.23570 4.23721 4.24383 4.25366 4.26398 4.28015 4.29448 4.31039 4.32397 4.32586 4.33181 4.34096 4.35049 4.35803 4.36670 4.37146 4.37626 4.39785 4.40298 4.41416 4.42421 4.42851 4.44739 4.45975 4.47393 4.48278 4.48812 4.49807 4.50756 4.51042 4.52755 4.53440 4.54912 4.55825 4.56350 4.57212 4.58786 4.59787 4.60800 4.61198 4.63000 4.64438 4.64930 4.66366 4.67601 4.69771 4.71214 4.71562 4.73800 4.76157 4.77304 4.79562 4.81000 4.85296 4.86949 4.89630 4.90846 4.91363 4.92438 4.93451 4.96127 4.96779 4.99461 5.02722 5.05315 5.09819 5.11956 5.12982 5.14061 5.14600 5.19345 5.22104 5.23913 5.24747 5.25986 5.27428 5.28218 5.28389 5.30998 5.33073 5.38941 5.41805 5.42650 5.45143 5.46036 5.48210 5.48590 5.50551 5.53714 5.56014 5.57974 5.58777 5.61832 5.67639 5.68938 5.70789 5.72797 5.76002 5.76711 5.79079 5.80438 5.80893 5.81805 5.83869 5.85364 5.86466 5.86634 5.87398 5.89177 5.91590 5.95098 5.97108 5.99276 6.04968 6.07775 6.11814 6.13101 6.17870 6.20161 6.25226 6.42405 6.48223 6.50760 6.54402 6.58490 6.67685 6.71761 7.08263 7.10629 7.14157 7.16947 7.17103 7.18473 7.19354 7.20199 7.25702 7.26030 7.26727 7.28534 7.29460 7.32612 7.34871 7.36203 7.37717 7.38525 7.39649 7.41645 7.41935 7.42393 7.42991 7.45036 7.45719 7.46928 7.51012 7.57145 7.58395 7.59855 7.60940 7.62303 7.65062 7.69665 7.72377 7.78682 7.79406 7.82795 7.83622 7.84022 7.85662 7.87442 7.89695 7.91439 7.93141 7.95332 7.95962 7.97520 8.01095 8.03918 8.09565 8.11320 8.13126 8.16245 8.23570 8.25512 8.26372 8.27716 8.30491 8.34306 8.38575 8.40693 8.43971 8.45611 8.63663 8.67626 8.69689 8.78744 8.87289 9.34730 10.02739 10.08517 10.20256 10.45288 10.50907 10.53748 10.56468 10.58748 10.67467 10.70864 10.79543 10.91873 10.99002 11.09218 11.29120 11.48969 12.28831 14.50220 14.53377 14.55972 14.60504 14.64055 14.68420 14.91087 14.96194 15.04690 15.30233 23.97532 24.28887 24.39990 24.42601 24.47997 24.50533 24.57177 24.90277 24.93209 24.98937 25.14813 25.31839 25.38037 25.75807 26.02416 26.20122 27.09729 27.28259 28.09969 28.43625 36.17717 36.22580 36.33957 50.35940 50.37428 216.03271 216.11005 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 Cl Cl O O N N N 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 -0.482429 -0.298217 -0.626815 -0.586745 -0.238459 -0.593859 -0.888661 0.645021 0.190556 -0.084069 -0.106009 0.469210 -0.362241 -0.589594 0.835786 -0.015652 -1.117399 -0.742150 0.458810 1.186790 0.420593 0.172632 0.163295 0.167278 0.202524 0.167814 0.135535 0.162930 0.161958 0.161908 0.141492 0.179194 0.154750 0.152159 0.220324 0.181738 -0.00000 1.1966 2.0474 1.1623 2.6409 -153.8863 -132.9802 -137.7914 -7.9542 -3.8979 2.4964 -12.3337 8.5724 3.7613 -7.9542 -3.8979 2.4964 35.8764 4.9409 22.2678 12.4585 39.5087 1.3549 -2.0143 1.7588 3.6176 -10.2257 -7754.1956 -2296.6738 -889.0032 -298.6391 130.8873 -19.9478 -26.5378 -45.4288 -6.1079 -1667.5647 -1368.9886 -531.6338 -6.9634 -29.6650 1.5460 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BATRES PAULAPLA 2021-07-12T00:00:00.000 0 Single Point etaconazole_RR CONF58 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9877031 RMSD=3.245e-09 Dipole=-0.3966274,0.9026934,0.3277186 Quadrupole=6.8589141,-8.4352677,1.5763536,-6.6359255,-1.9476271,-2.2153227 PG=C01 [X(C14H15Cl2N3O2)] 0 2.4343867936 -0.5260533022 1.6581217565 0 3.2334345798 4.5542670099 0.081103254 0 -1.5295416007 -0.0526961983 -0.5961131231 0 -0.5610717732 -0.9355967698 1.2696846413 0 -0.5083761646 -2.6924733679 -0.9657539597 0 -1.3372180343 -2.8774429376 -2.0276135224 0 -1.7077102442 -4.4544363454 -0.4438431877 0 -0.2863454476 -0.4162458751 -0.027023712 0 -2.5948563747 -0.5358499842 0.2487132755 0 -1.9039209736 -0.575111492 1.605795873 0 0.3594949564 -1.5358676133 -0.8747259174 0 0.6247129941 0.8151562564 0.0313492047 0 -3.7926039994 0.3885898109 0.1326203348 0 -4.3887983703 0.4064573806 -1.2773622348 0 1.8332276723 0.8527581398 0.7408589508 0 0.259416533 1.9670496185 -0.6732832945 0 2.6329336824 1.9935908461 0.762444341 0 1.042262602 3.1156434279 -0.672488754 0 -0.7531031418 -3.640287775 -0.0318617756 0 2.2269575065 3.1171190241 0.0537655004 0 -2.0290661566 -3.9450352753 -1.6676130107 0 -2.8628784474 -1.5500150338 -0.0719315466 0 -1.9268853973 0.407165172 2.0940734406 0 -2.2976742939 -1.3356366289 2.2797535649 0 1.3091148719 -1.8333200353 -0.4332826814 0 0.526118691 -1.1651369605 -1.8844838261 0 -4.54560207 0.0559277209 0.8567511187 0 -3.4829216613 1.3964004122 0.4296713954 0 -3.6461188746 0.738874199 -2.0055600624 0 -4.7208267358 -0.5924093712 -1.5746022985 0 -5.2486012857 1.0786710037 -1.3306913067 0 -0.6693467905 1.9518012917 -1.2266387609 0 3.556005128 2.0000227781 1.3250462953 0 0.7370818002 3.9952787235 -1.22364389 0 -0.2262379982 -3.6786862326 0.9079364558 0 -2.7820271653 -4.3756521427 -2.3098281137