Gaussian 16 GINC-BELVIS10 PAULAPLA Optimization pyrifenox_E CONF16 water EM64L-G16RevC.01 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 76 76 506 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C14H12Cl2N2O)] C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2873796/Gau-21007.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873796/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF16/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 pyrifenox_E CONF16 water 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 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 -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 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7269 1.728 1.362 1.4151 1.2722 1.3273 1.3285 1.5061 1.5056 1.0907 1.0891 1.4802 1.3934 1.3931 1.3898 1.3902 1.3873 1.383 1.0824 1.3848 1.0834 1.0844 1.3839 1.081 1.3856 1.0806 1.3851 1.0811 1.0836 1.0917 1.0878 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 110.3292 113.1949 117.6758 108.4161 109.3475 111.234 109.8896 110.5685 107.3748 126.1821 116.2708 117.46 122.998 119.2242 117.7438 121.6995 120.8286 117.4124 120.7425 117.6601 121.5717 121.8842 119.2614 118.8514 119.1332 120.4999 120.3657 124.0362 116.2385 119.7244 118.7849 120.4405 120.774 118.6452 120.3275 121.0274 119.0482 119.5962 121.3543 118.511 121.2242 120.2645 123.2294 116.5866 120.1831 112.0487 106.0031 111.7916 108.8724 109.1686 108.8338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 -176.7013 -61.2045 -179.8387 61.7141 1.2663 177.7679 -0.3936 179.9729 0.545 -179.7941 91.9173 -84.5473 -148.2844 35.2509 -29.8612 153.6741 80.9975 -96.1238 -38.461 144.4176 -156.8169 26.0617 -64.0921 118.0768 112.7261 -65.105 -0.8649 -178.9793 176.9964 -1.118 179.4098 -1.2344 1.4651 -179.1791 -177.0065 3.3841 0.2091 -179.4004 177.2642 -3.1144 0.0231 179.6445 -178.0851 1.6191 0.0851 179.7894 -0.7608 179.2645 179.8809 -0.0939 -0.0714 -179.8884 179.5386 -0.2784 -179.7637 0.6647 0.5331 -179.0386 -179.9049 -0.3356 0.0697 179.639 -0.3211 -179.9703 179.4978 -0.1514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 525 A 506 A 814 525 1629.0747641569 31 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= 506 RedAO= T EigKep= 1.20D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.23D-07 NBFU= 504 Berny optimization. local minimum Step number 28 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00477 0.00681 0.01060 0.01609 0.01730 0.01845 0.02080 0.02230 0.02240 0.02252 0.02260 0.02280 0.02287 0.02292 0.02294 0.02302 0.02323 0.02369 0.02443 0.02620 0.02767 0.03607 0.05206 0.06080 0.06583 0.09610 0.10239 0.10784 0.12724 0.14809 0.15826 0.15916 0.15980 0.16002 0.16004 0.16022 0.16042 0.16061 0.16408 0.18203 0.20675 0.21973 0.22387 0.22913 0.23135 0.23330 0.23824 0.24525 0.24999 0.25080 0.25365 0.25687 0.27668 0.30459 0.32100 0.32201 0.32634 0.33387 0.34513 0.34585 0.34749 0.35084 0.35368 0.35560 0.35594 0.35659 0.35720 0.35859 0.35889 0.35998 0.36504 0.41618 0.43387 0.43644 0.45049 0.45501 0.46331 0.47294 0.47776 0.48047 0.48177 0.49143 0.52051 0.57123 0.59497 0.81904 -5.59024047e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 3.32696 3.32929 2.65432 2.71181 2.41648 2.53065 2.53675 2.86070 2.86129 2.06606 2.05613 2.81965 2.64307 2.64378 2.63596 2.63947 2.63158 2.62616 2.04796 2.62974 2.04927 2.05206 2.62460 2.04355 2.62810 2.04448 2.62896 2.04720 2.05030 2.06604 2.06017 2.06586 1.91151 1.97543 2.04581 1.91355 1.88181 1.92534 1.91502 1.93337 1.89392 2.21744 2.02380 2.04175 2.14391 2.08093 2.05675 2.12910 2.09899 2.05327 2.10581 2.05043 2.12673 2.12369 2.07478 2.08471 2.07768 2.09748 2.10799 2.16618 2.03212 2.08488 2.06368 2.10660 2.11288 2.06811 2.10686 2.10821 2.07292 2.08301 2.12724 2.07161 2.11456 2.09702 2.15178 2.03179 2.09961 1.93435 1.83751 1.93316 1.91731 1.92236 1.91752 3.12987 -1.07595 3.13505 1.06324 -0.00345 3.11588 -0.01039 3.12872 0.01113 -3.13350 1.94357 -1.17556 -2.25550 0.90856 -0.19014 2.97392 1.54809 -1.52705 -0.51552 2.69253 -2.60618 0.60187 -1.33029 1.87350 1.79136 -1.28804 0.02046 -3.09828 3.10067 -0.01807 3.10428 -0.03900 0.02179 -3.12149 -3.07440 0.05770 0.00239 3.13449 3.08178 -0.05726 0.00381 -3.13523 -3.11383 0.02000 0.00560 3.13943 -0.01291 3.13224 3.13038 -0.00766 -0.00167 3.13839 -3.13371 0.00635 3.14031 0.00391 0.00650 -3.12989 -3.13670 -0.00034 0.00133 3.13769 -0.00534 3.13940 3.13777 -0.00068 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00003 -0.00003 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00004 -0.00013 -0.00013 -0.00013 -0.00004 -0.00003 -0.00002 -0.00000 -0.00000 0.00001 0.00029 0.00028 0.00030 0.00029 0.00029 0.00028 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00009 -0.00010 -0.00009 -0.00009 0.00003 -0.00000 0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00008 -0.00011 -0.00011 -0.00011 0.00000 0.00005 0.00003 -0.00001 -0.00000 -0.00004 0.00000 -0.00004 0.00002 -0.00003 0.00001 -0.00004 0.00000 -0.00004 -0.00003 -0.00007 -0.00001 -0.00006 0.00001 0.00001 0.00005 0.00005 -0.00004 0.00000 -0.00004 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00004 0.00003 0.00001 -0.00000 0.00004 -0.00004 -0.00000 0.00004 0.00002 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00005 -0.00001 -0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 -0.00013 -0.00023 -0.00023 -0.00024 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00029 0.00023 0.00032 0.00026 0.00029 0.00024 -0.00002 -0.00006 -0.00004 -0.00008 -0.00002 -0.00007 -0.00008 -0.00009 -0.00003 -0.00004 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00004 -0.00003 0.00001 0.00001 0.00003 0.00005 -0.00002 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 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00000 0.00002 3.32697 3.32929 2.65431 2.71182 2.41648 2.53065 2.53676 2.86070 2.86129 2.06606 2.05613 2.81965 2.64306 2.64378 2.63596 2.63947 2.63158 2.62616 2.04796 2.62974 2.04927 2.05206 2.62460 2.04355 2.62810 2.04448 2.62896 2.04720 2.05030 2.06604 2.06017 2.06586 1.91151 1.97543 2.04581 1.91360 1.88180 1.92532 1.91503 1.93335 1.89391 2.21744 2.02379 2.04176 2.14390 2.08094 2.05675 2.12911 2.09899 2.05326 2.10580 2.05044 2.12673 2.12369 2.07478 2.08472 2.07768 2.09748 2.10799 2.16618 2.03212 2.08488 2.06367 2.10660 2.11288 2.06811 2.10686 2.10821 2.07292 2.08301 2.12724 2.07161 2.11456 2.09702 2.15178 2.03179 2.09961 1.93435 1.83751 1.93316 1.91731 1.92236 1.91752 3.12974 -1.07618 3.13482 1.06300 -0.00348 3.11590 -0.01038 3.12871 0.01112 -3.13353 1.94386 -1.17532 -2.25518 0.90882 -0.18985 2.97416 1.54807 -1.52711 -0.51556 2.69245 -2.60620 0.60180 -1.33038 1.87341 1.79132 -1.28808 0.02045 -3.09828 3.10066 -0.01806 3.10428 -0.03899 0.02178 -3.12149 -3.07444 0.05767 0.00240 3.13451 3.08181 -0.05721 0.00380 -3.13522 -3.11382 0.02000 0.00560 3.13942 -0.01291 3.13224 3.13038 -0.00766 -0.00167 3.13839 -3.13372 0.00634 3.14031 0.00391 0.00651 -3.12988 -3.13670 -0.00034 0.00133 3.13770 -0.00534 3.13942 3.13777 -0.00066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001494 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.601593e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7606 1.7618 1.4046 1.435 1.2787 1.3392 1.3424 1.5138 1.5141 1.0933 1.0881 1.4921 1.3987 1.399 1.3949 1.3967 1.3926 1.3897 1.0837 1.3916 1.0844 1.0859 1.3889 1.0814 1.3907 1.0819 1.3912 1.0833 1.085 1.0933 1.0902 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.5213 113.1837 117.2162 109.6381 107.82 110.3138 109.7228 110.7739 108.5134 127.0499 115.9552 116.9834 122.8368 119.2284 117.8429 121.9884 120.2634 117.6436 120.654 117.4812 121.8525 121.6784 118.8763 119.4453 119.042 120.1766 120.779 124.113 116.4321 119.4548 118.24 120.6992 121.0593 118.4938 120.7142 120.7917 118.7698 119.3477 121.8819 118.6946 121.1551 120.1503 123.2877 116.4132 120.2989 110.8303 105.2816 110.7619 109.8537 110.1432 109.8657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 179.3281 -61.6475 179.6251 60.919 -0.1976 178.5266 -0.5956 179.2624 0.6375 -179.5364 111.3583 -67.3544 -129.2306 52.0567 -10.8945 170.3928 88.6989 -87.4933 -29.537 154.2708 -149.3231 34.4847 -76.2202 107.3435 102.6372 -73.7991 1.1722 -177.5182 177.6551 -1.0353 177.8622 -2.2343 1.2483 -178.8482 -176.1503 3.3058 0.1372 179.5933 176.5729 -3.281 0.2184 -179.6355 -178.4091 1.1462 0.3209 179.8762 -0.7397 179.464 179.3573 -0.4389 -0.0957 179.8163 -179.5484 0.3636 179.9263 0.2242 0.3727 -179.3295 -179.7199 -0.0195 0.0762 179.7767 -0.3062 179.8741 179.7809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0345007574 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.345033 0.000000 4.163810 8.001342 0.000000 3.190135 6.673056 1.362002 0.000000 4.742097 9.010901 4.504923 4.831640 0.000000 4.077746 6.794662 2.698168 2.479773 3.762868 0.000000 3.091913 5.990788 2.199649 1.272199 4.476161 1.506132 0.000000 2.717315 4.511257 3.566559 2.340207 5.329108 2.552567 1.480225 0.000000 3.803190 7.158966 3.365068 3.265210 2.399942 1.505626 2.442975 3.241612 0.000000 1.726904 3.973774 4.316551 3.058478 5.487219 3.600625 2.525700 1.393391 3.805127 0.000000 3.991435 3.974863 4.540528 3.391503 6.384854 3.169641 2.478967 1.393083 4.100486 2.385261 0.000000 3.697775 6.537120 4.572686 4.182092 2.776132 2.529319 3.203875 3.411517 1.389780 3.629189 4.154740 0.000000 4.336703 8.390958 3.376027 3.729388 1.327279 2.518876 3.329844 4.364071 1.390162 4.792800 5.364776 2.375502 0.000000 2.670420 2.687569 5.665047 4.364359 6.631747 4.780937 3.799113 2.426999 4.968055 1.387306 2.768813 4.516301 6.035225 0.000000 4.498797 2.696398 5.835907 4.603183 7.401434 4.461152 3.766055 2.426680 5.201615 2.773047 1.383023 4.956850 6.504478 2.414581 0.000000 3.958742 1.727965 6.290806 4.977459 7.493824 5.113989 4.262856 2.783313 5.551598 2.385067 2.381132 5.098530 6.776123 1.383853 1.385563 0.000000 4.152815 7.320747 5.480053 5.209066 2.387508 3.788177 4.402474 4.597312 2.392256 4.509056 5.430094 1.384754 2.704069 5.286969 6.104273 6.027871 0.000000 4.632890 8.520934 5.404388 5.439031 1.328465 4.226169 4.884251 5.399359 2.722527 5.342016 6.389417 2.380606 2.272539 6.286895 7.210875 7.151428 1.385147 0.000000 4.746612 8.830921 1.415149 2.279678 5.382124 4.109579 3.430947 4.616207 4.654013 5.156611 5.622228 5.818363 4.436502 6.457063 6.834479 7.176042 6.587686 6.353850 0.000000 4.652188 6.419940 3.663300 3.281500 4.489648 1.090744 2.132292 2.660716 2.138703 3.816981 2.790647 2.710579 3.342477 4.773014 3.990731 4.827223 4.062573 4.747522 5.067409 0.000000 4.903267 7.765791 2.408404 2.703331 3.972256 1.089073 2.154685 3.437789 2.145963 4.547126 3.971563 3.392814 2.653544 5.770273 5.321578 6.075026 4.523014 4.705851 3.775378 1.756493 0.000000 4.856521 4.824386 4.514739 3.575820 6.613837 3.040303 2.667696 2.141605 4.236161 3.369046 1.082434 4.496962 5.479267 3.851215 2.128184 3.359426 5.854506 6.748772 5.651983 2.472085 3.625093 0.000000 3.807228 5.655127 5.041320 4.413081 3.859454 2.753566 3.270677 3.057189 2.152560 3.288883 3.511820 1.083368 3.369369 3.930907 4.126327 4.298556 2.146621 3.370063 6.328759 2.559234 3.749788 3.909182 0.000000 4.866611 9.039106 2.860270 3.593800 2.051917 2.722849 3.476194 4.752391 2.145579 5.327483 5.740841 3.365371 1.084435 6.650386 6.988989 7.365104 3.788120 3.239365 3.796654 3.655100 2.434934 5.726874 4.278843 0.000000 2.801339 2.836290 6.383130 5.115733 7.021203 5.655082 4.671475 3.404459 5.643256 2.147731 3.849749 5.069094 6.594981 1.080991 3.394796 2.148112 5.603895 6.562242 7.058888 5.722681 6.652986 4.932134 4.555108 7.261356 0.000000 5.579347 2.854804 6.646943 5.470829 8.277400 5.169586 4.621224 3.402274 6.006879 3.853679 2.142400 5.757675 7.345709 3.395936 1.080646 2.152009 6.928391 8.079102 7.659093 4.535995 5.950060 2.451052 4.857147 7.805461 4.290752 0.000000 4.571943 7.183536 6.462543 6.065215 3.353647 4.678127 5.204425 5.142224 3.383313 4.869200 5.861771 2.153709 3.784372 5.392326 6.318129 6.094057 1.081108 2.144034 7.558732 4.800261 5.489706 6.371813 2.492874 4.867970 5.572266 7.098519 0.000000 5.332570 9.250541 6.349718 6.417371 2.056084 5.308792 5.924629 6.386186 3.805809 6.194744 7.391891 3.369034 3.240834 7.053677 8.140074 7.974940 2.145231 1.083586 7.193893 5.818408 5.760636 7.795278 4.276202 4.102538 7.202320 9.014661 2.474810 0.000000 5.220477 8.805090 2.086734 2.586810 6.398301 4.644709 3.789815 4.812032 5.423205 5.410480 5.650844 6.552919 5.384327 6.609195 6.804252 7.205914 7.433610 7.319638 1.091729 5.477220 4.311661 5.622915 6.930692 4.771102 7.245084 7.552732 8.372867 8.193177 0.000000 5.635710 9.836468 2.008677 3.191210 5.443294 4.571224 4.201681 5.512207 5.024649 6.113647 6.485455 6.288188 4.561021 7.447302 7.754550 8.157857 6.974183 6.563041 1.087812 5.546556 4.021111 6.412015 6.906287 3.719977 8.055113 8.549822 7.997469 7.351473 1.772990 0.000000 4.275745 8.767751 2.083825 2.587075 5.299283 4.575942 3.756881 4.766624 4.856419 5.008740 5.927356 5.874228 4.554703 6.276387 7.035628 7.166683 6.481339 6.187301 1.091956 5.580737 4.438348 6.144229 6.427595 4.053009 6.727119 7.945736 7.396776 6.933491 1.779635 1.772747 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4753795 0.2038704 0.1738970 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.406320 0.000000 4.338653 8.102294 0.000000 3.378072 6.734103 1.404608 0.000000 4.038813 8.308648 5.036217 5.054914 0.000000 3.965006 6.821399 2.745065 2.501901 3.782528 0.000000 3.116422 6.040660 2.241056 1.278749 4.456824 1.513817 0.000000 2.750763 4.549866 3.619998 2.351955 5.030384 2.562757 1.492092 0.000000 3.555112 6.869365 3.709159 3.454997 2.417077 1.514131 2.474852 3.103196 0.000000 1.760553 4.008038 4.429302 3.155378 4.905180 3.538746 2.538861 1.398651 3.540585 0.000000 4.033463 4.013866 4.543811 3.336036 6.136969 3.253150 2.494436 1.399026 3.987410 2.396100 0.000000 3.771315 6.189394 4.973127 4.462278 2.797853 2.544802 3.314152 3.341526 1.394892 3.515006 3.976829 0.000000 3.691916 7.891998 3.808711 3.884360 1.339160 2.524909 3.282267 4.097837 1.396746 4.284654 5.188787 2.388416 0.000000 2.702132 2.718123 5.774694 4.448413 5.918621 4.736338 3.820096 2.439517 4.656156 1.392573 2.787585 4.279627 5.467737 0.000000 4.542426 2.727580 5.859984 4.575453 6.986804 4.521560 3.786383 2.435276 5.007949 2.782717 1.389702 4.671840 6.210175 2.429708 0.000000 3.993655 1.761782 6.355622 5.002328 6.870362 5.112550 4.279003 2.788091 5.266114 2.387163 2.389444 4.783663 6.305840 1.388876 1.390730 0.000000 4.091408 6.696244 5.988306 5.529471 2.405692 3.807718 4.493297 4.439832 2.401440 4.238320 5.160900 1.391598 2.718573 4.824558 5.663978 5.495527 0.000000 4.192540 7.748174 5.968118 5.734885 1.342391 4.247951 4.920421 5.140356 2.736715 4.853328 6.096294 2.393954 2.289038 5.606372 6.725940 6.489856 1.391185 0.000000 5.076076 8.934671 1.435029 2.319337 6.120843 4.175845 3.477227 4.668919 5.077941 5.332714 5.568550 6.335562 5.001587 6.620320 6.809655 7.242679 7.276727 7.138517 0.000000 4.673553 6.580975 3.570536 3.213574 4.537517 1.093309 2.121312 2.743558 2.145978 3.877169 2.940215 2.686115 3.382930 4.867662 4.147436 4.952487 4.058337 4.772900 4.968227 0.000000 4.683805 7.859495 2.330491 2.669050 4.016708 1.088058 2.149220 3.475941 2.155252 4.470566 4.151973 3.386615 2.692163 5.733878 5.482990 6.132817 4.530440 4.735562 3.722160 1.770492 0.000000 4.892876 4.868932 4.461993 3.459787 6.541763 3.183188 2.674727 2.143857 4.217359 3.377973 1.083731 4.354668 5.467669 3.871277 2.141607 3.373196 5.660489 6.594663 5.500048 2.635558 3.913511 0.000000 4.193513 5.528551 5.354630 4.680214 3.882273 2.764667 3.424787 3.141165 2.154632 3.463069 3.395645 1.084429 3.380470 4.000770 3.942501 4.198708 2.158014 3.386253 6.734273 2.497839 3.723877 3.730230 0.000000 4.063111 8.575956 3.196724 3.626701 2.065712 2.718802 3.357307 4.460164 2.149825 4.767003 5.601224 3.376870 1.085902 6.062721 6.745481 6.918679 3.804234 3.260131 4.253365 3.707678 2.491816 5.780936 4.286472 0.000000 2.828703 2.862241 6.516953 5.229595 6.173767 5.583882 4.692483 3.417998 5.296251 2.155537 3.868949 4.837110 5.930727 1.081402 3.410292 2.155962 5.105649 5.770539 7.281781 5.803096 6.564687 4.952611 4.675201 6.555977 0.000000 5.624174 2.872743 6.653549 5.422527 7.913307 5.264844 4.647521 3.415199 5.843188 3.864608 2.153513 5.448519 7.114085 3.408685 1.081894 2.155252 6.460685 7.605346 7.586649 4.715689 6.179095 2.475086 4.593564 7.651840 4.302853 0.000000 4.706864 6.513472 6.979172 6.412800 3.373285 4.700103 5.322175 5.029462 3.394203 4.705316 5.573365 2.161030 3.801137 5.000696 5.837483 5.557156 1.083332 2.150107 8.271627 4.786373 5.491960 6.124205 2.507012 4.886449 5.171043 6.548397 0.000000 4.863461 8.339272 6.948701 6.727452 2.067597 5.331767 5.958791 6.105507 3.821385 5.667657 7.061109 3.383738 3.258554 6.289944 7.586935 7.221701 2.153037 1.084970 8.054172 5.846323 5.793285 7.612022 4.294840 4.126253 6.296589 8.462832 2.482689 0.000000 5.603341 8.875673 2.090560 2.602029 7.034276 4.643607 3.790838 4.820763 5.737145 5.590669 5.505149 6.919675 5.862060 6.775190 6.698626 7.236500 7.965538 7.969353 1.093302 5.265050 4.259239 5.337357 7.171557 5.198759 7.496211 7.374426 8.914786 8.921145 0.000000 5.908219 9.940355 2.018043 3.232130 6.344105 4.643782 4.250153 5.567675 5.495510 6.266935 6.455232 6.836122 5.253380 7.593490 7.747355 8.224973 7.732751 7.474214 1.090193 5.441561 3.964120 6.298588 7.309313 4.354765 8.251168 8.503281 8.771124 8.361976 1.787015 0.000000 4.652962 8.858574 2.089650 2.595173 6.054294 4.654682 3.791985 4.805669 5.318520 5.188257 5.856487 6.515620 5.089618 6.439283 6.991629 7.220584 7.314214 7.070192 1.093207 5.543685 4.354600 5.978655 6.990551 4.366664 6.962277 7.850671 8.292250 7.905796 1.792650 1.787069 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117059 0.2279943 0.1791160 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= 519 519 519 519 519 MxSgAt= 31 MxSgA2= 31. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.3768499569 31 31 31 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 -0.0340551294 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1615.4108123801 31 31 31 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 -0.0341570259 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1617.4896994374 31 31 31 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 -0.0343411711 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1623.0721020010 31 31 31 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 -0.0346939375 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1629.6655536228 31 31 31 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 -0.0352193798 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1629.0341914824 31 31 31 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 -0.0351384609 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1619.6301957638 31 31 31 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 -0.0343580480 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1625.9629992927 31 31 31 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 -0.0347283807 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1623.2251101730 31 31 31 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 -0.0345971818 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.3454996563 31 31 31 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 -0.0349301946 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1624.2280052769 31 31 31 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 -0.0346807692 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1628.1639028595 31 31 31 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 -0.0350215017 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1626.8414737779 31 31 31 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 -0.0349014402 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1628.9748426388 31 31 31 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 -0.0350721751 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.8401827512 31 31 31 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 -0.0349630955 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.2565926321 31 31 31 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 -0.0349307614 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.8808668252 31 31 31 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 -0.0349727123 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.9083481798 31 31 31 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 -0.0349762354 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.2975354965 31 31 31 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 -0.0349335962 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.9399416475 31 31 31 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 -0.0349784711 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1628.0364009904 31 31 31 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 -0.0349848101 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.1967951351 31 31 31 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 -0.0349259262 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.2877833668 31 31 31 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 -0.0349328519 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1628.1330880986 31 31 31 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 -0.0349901290 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1628.2195232213 31 31 31 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 -0.0349911121 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1628.1594447677 31 31 31 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 -0.0349888072 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1628.1793996805 31 31 31 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 -0.0349899291 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 506 RedAO= T EigKep= 1.13D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.23D-07 NBFU= 504 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= 520 519 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.64049272285 -1645.82259627779 -0.182103554948 -1646.03203410274 -0.209437824947 -1646.04557647064 -0.013542367898 -1646.05392878121 -0.008352310567 -1646.05440794193 -0.000479160723 -1646.05444228661 -0.000034344679 -1646.05444635401 -0.000004067405 -1646.05444671571 -0.000000361693 -1646.05444673561 -0.000000019900 -1646.05444673963 -0.000000004028 -1646.05444673980 -0.000000000166 -1646.05444673979 0.000000000005 -1646.05444673991 -0.000000000118 -1646.05444673990 0.000000000015 -1646.05444674 15 1.641332101264e+03 -7.134582309242e+03 2.218147842304e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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. -8.82975011e-01 1.14052373e-01 -1.43972250e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 8 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 0.003635547 0.005854028 -0.014554276 -0.014881778 -0.003412528 0.000937089 0.016297511 0.009946048 0.003748159 -0.011567797 -0.012252384 -0.005464673 0.009970721 0.005071067 -0.007052941 0.003677373 0.000248952 0.005504132 -0.007033590 0.003652024 0.008202386 0.001514101 -0.001028765 0.001013891 0.000038091 -0.000225712 0.001729259 -0.002767067 -0.002435048 0.005903240 0.001606157 -0.001195271 0.004750661 -0.005026090 -0.000579886 0.003197858 0.006572062 -0.007013735 0.003342653 -0.003320218 0.000236853 -0.004083715 -0.000299877 -0.001490876 0.004649544 0.007307847 0.001988453 -0.000704600 -0.004112751 0.001735720 0.000163058 -0.006623366 0.007597794 -0.003856904 0.009225034 -0.006209441 -0.008893522 -0.001302354 -0.000409270 -0.000203363 0.000844452 -0.000974386 -0.001499853 0.001151356 0.000309199 0.000405485 -0.000404124 -0.001194019 0.000357594 0.000498197 -0.001058670 0.000437139 -0.000255698 0.000089569 -0.000356348 -0.000953971 -0.000455249 0.000651666 -0.001383368 0.000722872 -0.000091232 -0.000246659 0.001061896 -0.000801594 -0.001469938 -0.001318109 0.002236309 0.001508620 0.001372418 0.000877804 -0.002198421 0.001366456 -0.000544904 0.016297511 0.004910584 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.05854952389 -1646.05855171372 -0.000002189833 -1646.05855171999 -0.000000006264 -1646.05855173186 -0.000000011872 -1646.05855173269 -0.000000000831 -1646.05855173306 -0.000000000368 -1646.05855173305 0.000000000005 -1646.05855173295 0.000000000103 -1646.05855173295 0.000000000003 -1646.05855173 9 1.640796895934e+03 -7.132409522314e+03 2.217402079728e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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) PT156946.800S Mon Nov 22 17:06:58 2021 -7.79926260e-01 4.88829382e-01 -1.81857986e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0585517 4.925E-9 2.009E-6 0.3421449,-4.2342618,3.8921169,-11.8122718,1.8874566,2.5299051 C01 [X(C14H12Cl2N2O1)] -0.2661923 -0.4851394 1.9616965 -0.000000500 0.000000620 -0.000000814 -0.000002150 0.000003039 0.000002440 -0.000008740 -0.000002091 0.000003367 0.000002746 0.000002588 -0.000001071 0.000001844 -0.000001304 -0.000002045 -0.000000591 -0.000000730 -0.000000885 0.000000940 -0.000001487 -0.000001442 0.000000060 0.000000185 0.000000193 -0.000000062 -0.000000509 -0.000000449 -0.000003027 -0.000001978 0.000004385 -0.000001119 0.000001029 0.000000373 0.000001971 0.000001996 -0.000000738 0.000001952 0.000000262 0.000000733 -0.000000472 0.000001959 -0.000000269 -0.000001600 0.000002222 0.000001289 0.000003672 0.000002361 0.000002606 0.000003111 0.000000616 -0.000000782 -0.000000127 -0.000001227 -0.000000526 0.000001292 -0.000005143 -0.000004054 0.000001444 -0.000000145 0.000000110 0.000000844 -0.000001123 -0.000001989 -0.000000248 0.000001033 0.000000643 0.000001818 0.000001003 -0.000000287 0.000000060 -0.000001485 -0.000002050 -0.000001022 0.000001858 0.000001929 -0.000000340 0.000002349 0.000001546 0.000002257 0.000001007 -0.000000478 0.000002756 -0.000000109 -0.000000400 -0.000001891 -0.000001539 0.000000047 -0.000002076 -0.000002580 -0.000001902 -0.000002800 -0.000002677 0.000000519 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS10 PAULAPLA Optimization pyrifenox_E CONF16 water EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrifenox_E CONF16 water 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 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF16/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 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7606 1.7618 1.4046 1.435 1.2787 1.3392 1.3424 1.5138 1.5141 1.0933 1.0881 1.4921 1.3987 1.399 1.3949 1.3967 1.3926 1.3897 1.0837 1.3916 1.0844 1.0859 1.3889 1.0814 1.3907 1.0819 1.3912 1.0833 1.085 1.0933 1.0902 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.5213 113.1837 117.2162 109.6381 107.82 110.3138 109.7228 110.7739 108.5134 127.0499 115.9552 116.9834 122.8368 119.2284 117.8429 121.9884 120.2634 117.6436 120.654 117.4812 121.8525 121.6784 118.8763 119.4453 119.042 120.1766 120.779 124.113 116.4321 119.4548 118.24 120.6992 121.0593 118.4938 120.7142 120.7917 118.7698 119.3477 121.8819 118.6946 121.1551 120.1503 123.2877 116.4132 120.2989 110.8303 105.2816 110.7619 109.8537 110.1432 109.8657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 179.3281 -61.6475 179.6251 60.919 -0.1976 178.5266 -0.5956 179.2624 0.6375 -179.5364 111.3583 -67.3544 -129.2306 52.0567 -10.8945 170.3928 88.6989 -87.4933 -29.537 154.2708 -149.3231 34.4847 -76.2202 107.3435 102.6372 -73.7991 1.1722 -177.5182 177.6551 -1.0353 177.8622 -2.2343 1.2483 -178.8482 -176.1503 3.3058 0.1372 179.5933 176.5729 -3.281 0.2184 -179.6355 -178.4091 1.1462 0.3209 179.8762 -0.7397 179.464 179.3573 -0.4389 -0.0957 179.8163 -179.5484 0.3636 179.9263 0.2242 0.3727 -179.3295 -179.7199 -0.0195 0.0762 179.7767 -0.3062 179.8741 179.7809 -0.0388 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00118 0.00398 0.00492 0.00730 0.01229 0.01492 0.01547 0.01687 0.01695 0.01756 0.01889 0.02078 0.02274 0.02430 0.02469 0.02637 0.02735 0.02776 0.02954 0.03017 0.03521 0.03650 0.03843 0.04899 0.05292 0.05675 0.07965 0.08319 0.08362 0.10822 0.11276 0.11831 0.11898 0.12343 0.12368 0.12810 0.13008 0.13315 0.15327 0.15365 0.17334 0.17669 0.17793 0.17998 0.18288 0.18619 0.19114 0.19476 0.19638 0.20529 0.20642 0.22668 0.22791 0.24011 0.25035 0.25442 0.27923 0.28764 0.29645 0.31671 0.32867 0.33174 0.33585 0.34061 0.34115 0.34418 0.35127 0.35146 0.35414 0.35762 0.35874 0.35986 0.36333 0.36443 0.37980 0.41796 0.41810 0.43192 0.43881 0.46371 0.46755 0.47324 0.48874 0.49369 0.50556 0.53602 0.92823 Angle between quadratic step and forces= 71.34 degrees. 1 2 0.00014903 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 3.32696 3.32929 2.65432 2.71181 2.41648 2.53065 2.53675 2.86070 2.86129 2.06606 2.05613 2.81965 2.64307 2.64378 2.63596 2.63947 2.63158 2.62616 2.04796 2.62974 2.04927 2.05206 2.62460 2.04355 2.62810 2.04448 2.62896 2.04720 2.05030 2.06604 2.06017 2.06586 1.91151 1.97543 2.04581 1.91355 1.88181 1.92534 1.91502 1.93337 1.89392 2.21744 2.02380 2.04175 2.14391 2.08093 2.05675 2.12910 2.09899 2.05327 2.10581 2.05043 2.12673 2.12369 2.07478 2.08471 2.07768 2.09748 2.10799 2.16618 2.03212 2.08488 2.06368 2.10660 2.11288 2.06811 2.10686 2.10821 2.07292 2.08301 2.12724 2.07161 2.11456 2.09702 2.15178 2.03179 2.09961 1.93435 1.83751 1.93316 1.91731 1.92236 1.91752 3.12987 -1.07595 3.13505 1.06324 -0.00345 3.11588 -0.01039 3.12872 0.01113 -3.13350 1.94357 -1.17556 -2.25550 0.90856 -0.19014 2.97392 1.54809 -1.52705 -0.51552 2.69253 -2.60618 0.60187 -1.33029 1.87350 1.79136 -1.28804 0.02046 -3.09828 3.10067 -0.01807 3.10428 -0.03900 0.02179 -3.12149 -3.07440 0.05770 0.00239 3.13449 3.08178 -0.05726 0.00381 -3.13523 -3.11383 0.02000 0.00560 3.13943 -0.01291 3.13224 3.13038 -0.00766 -0.00167 3.13839 -3.13371 0.00635 3.14031 0.00391 0.00650 -3.12989 -3.13670 -0.00034 0.00133 3.13769 -0.00534 3.13940 3.13777 -0.00068 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00003 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00013 -0.00031 -0.00031 -0.00031 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00008 0.00004 0.00010 0.00007 0.00009 0.00005 -0.00002 -0.00005 -0.00003 -0.00006 -0.00002 -0.00005 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00003 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00013 -0.00031 -0.00031 -0.00031 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00008 0.00004 0.00010 0.00007 0.00009 0.00005 -0.00002 -0.00005 -0.00003 -0.00006 -0.00002 -0.00005 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00002 3.32698 3.32929 2.65430 2.71183 2.41648 2.53065 2.53675 2.86070 2.86129 2.06606 2.05613 2.81964 2.64306 2.64378 2.63596 2.63947 2.63158 2.62616 2.04796 2.62974 2.04927 2.05206 2.62459 2.04355 2.62809 2.04448 2.62895 2.04720 2.05030 2.06604 2.06016 2.06586 1.91151 1.97543 2.04581 1.91358 1.88181 1.92532 1.91503 1.93335 1.89391 2.21744 2.02380 2.04175 2.14391 2.08093 2.05674 2.12911 2.09899 2.05326 2.10580 2.05043 2.12674 2.12369 2.07478 2.08471 2.07768 2.09748 2.10799 2.16618 2.03212 2.08488 2.06367 2.10660 2.11289 2.06810 2.10686 2.10821 2.07292 2.08301 2.12725 2.07161 2.11456 2.09702 2.15178 2.03179 2.09961 1.93434 1.83751 1.93316 1.91732 1.92237 1.91752 3.12974 -1.07626 3.13474 1.06293 -0.00347 3.11589 -0.01038 3.12871 0.01112 -3.13352 1.94365 -1.17551 -2.25540 0.90863 -0.19006 2.97397 1.54807 -1.52709 -0.51555 2.69247 -2.60620 0.60182 -1.33034 1.87345 1.79135 -1.28805 0.02045 -3.09828 3.10066 -0.01807 3.10428 -0.03899 0.02178 -3.12149 -3.07442 0.05767 0.00240 3.13450 3.08179 -0.05723 0.00380 -3.13523 -3.11382 0.02000 0.00560 3.13942 -0.01291 3.13224 3.13038 -0.00767 -0.00167 3.13838 -3.13371 0.00634 3.14030 0.00391 0.00651 -3.12988 -3.13670 -0.00034 0.00133 3.13770 -0.00534 3.13941 3.13777 -0.00066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001009 0.000149 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.154636e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7606 1.7618 1.4046 1.435 1.2787 1.3392 1.3424 1.5138 1.5141 1.0933 1.0881 1.4921 1.3987 1.399 1.3949 1.3967 1.3926 1.3897 1.0837 1.3916 1.0844 1.0859 1.3889 1.0814 1.3907 1.0819 1.3912 1.0833 1.085 1.0933 1.0902 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.5213 113.1837 117.2162 109.6381 107.82 110.3138 109.7228 110.7739 108.5134 127.0499 115.9552 116.9834 122.8368 119.2284 117.8429 121.9884 120.2634 117.6436 120.654 117.4812 121.8525 121.6784 118.8763 119.4453 119.042 120.1766 120.779 124.113 116.4321 119.4548 118.24 120.6992 121.0593 118.4938 120.7142 120.7917 118.7698 119.3477 121.8819 118.6946 121.1551 120.1503 123.2877 116.4132 120.2989 110.8303 105.2816 110.7619 109.8537 110.1432 109.8657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 179.3281 -61.6475 179.6251 60.919 -0.1976 178.5266 -0.5956 179.2624 0.6375 -179.5364 111.3583 -67.3544 -129.2306 52.0567 -10.8945 170.3928 88.6989 -87.4933 -29.537 154.2708 -149.3231 34.4847 -76.2202 107.3435 102.6372 -73.7991 1.1722 -177.5182 177.6551 -1.0353 177.8622 -2.2343 1.2483 -178.8482 -176.1503 3.3058 0.1372 179.5933 176.5729 -3.281 0.2184 -179.6355 -178.4091 1.1462 0.3209 179.8762 -0.7397 179.464 179.3573 -0.4389 -0.0957 179.8163 -179.5484 0.3636 179.9263 0.2242 0.3727 -179.3295 -179.7199 -0.0195 0.0762 179.7767 -0.3062 179.8741 179.7809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 525 A 506 A 506 814 525 76 76 1628.1793996805 31 31 31 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 -0.0349899291 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.406320 0.000000 4.338653 8.102294 0.000000 3.378072 6.734103 1.404608 0.000000 4.038813 8.308648 5.036217 5.054914 0.000000 3.965006 6.821399 2.745065 2.501901 3.782528 0.000000 3.116422 6.040660 2.241056 1.278749 4.456824 1.513817 0.000000 2.750763 4.549866 3.619998 2.351955 5.030384 2.562757 1.492092 0.000000 3.555112 6.869365 3.709159 3.454997 2.417077 1.514131 2.474852 3.103196 0.000000 1.760553 4.008038 4.429302 3.155378 4.905180 3.538746 2.538861 1.398651 3.540585 0.000000 4.033463 4.013866 4.543811 3.336036 6.136969 3.253150 2.494436 1.399026 3.987410 2.396100 0.000000 3.771315 6.189394 4.973127 4.462278 2.797853 2.544802 3.314152 3.341526 1.394892 3.515006 3.976829 0.000000 3.691916 7.891998 3.808711 3.884360 1.339160 2.524909 3.282267 4.097837 1.396746 4.284654 5.188787 2.388416 0.000000 2.702132 2.718123 5.774694 4.448413 5.918621 4.736338 3.820096 2.439517 4.656156 1.392573 2.787585 4.279627 5.467737 0.000000 4.542426 2.727580 5.859984 4.575453 6.986804 4.521560 3.786383 2.435276 5.007949 2.782717 1.389702 4.671840 6.210175 2.429708 0.000000 3.993655 1.761782 6.355622 5.002328 6.870362 5.112550 4.279003 2.788091 5.266114 2.387163 2.389444 4.783663 6.305840 1.388876 1.390730 0.000000 4.091408 6.696244 5.988306 5.529471 2.405692 3.807718 4.493297 4.439832 2.401440 4.238320 5.160900 1.391598 2.718573 4.824558 5.663978 5.495527 0.000000 4.192540 7.748174 5.968118 5.734885 1.342391 4.247951 4.920421 5.140356 2.736715 4.853328 6.096294 2.393954 2.289038 5.606372 6.725940 6.489856 1.391185 0.000000 5.076076 8.934671 1.435029 2.319337 6.120843 4.175845 3.477227 4.668919 5.077941 5.332714 5.568550 6.335562 5.001587 6.620320 6.809655 7.242679 7.276727 7.138517 0.000000 4.673553 6.580975 3.570536 3.213574 4.537517 1.093309 2.121312 2.743558 2.145978 3.877169 2.940215 2.686115 3.382930 4.867662 4.147436 4.952487 4.058337 4.772900 4.968227 0.000000 4.683805 7.859495 2.330491 2.669050 4.016708 1.088058 2.149220 3.475941 2.155252 4.470566 4.151973 3.386615 2.692163 5.733878 5.482990 6.132817 4.530440 4.735562 3.722160 1.770492 0.000000 4.892876 4.868932 4.461993 3.459787 6.541763 3.183188 2.674727 2.143857 4.217359 3.377973 1.083731 4.354668 5.467669 3.871277 2.141607 3.373196 5.660489 6.594663 5.500048 2.635558 3.913511 0.000000 4.193513 5.528551 5.354630 4.680214 3.882273 2.764667 3.424787 3.141165 2.154632 3.463069 3.395645 1.084429 3.380470 4.000770 3.942501 4.198708 2.158014 3.386253 6.734273 2.497839 3.723877 3.730230 0.000000 4.063111 8.575956 3.196724 3.626701 2.065712 2.718802 3.357307 4.460164 2.149825 4.767003 5.601224 3.376870 1.085902 6.062721 6.745481 6.918679 3.804234 3.260131 4.253365 3.707678 2.491816 5.780936 4.286472 0.000000 2.828703 2.862241 6.516953 5.229595 6.173767 5.583882 4.692483 3.417998 5.296251 2.155537 3.868949 4.837110 5.930727 1.081402 3.410292 2.155962 5.105649 5.770539 7.281781 5.803096 6.564687 4.952611 4.675201 6.555977 0.000000 5.624174 2.872743 6.653549 5.422527 7.913307 5.264844 4.647521 3.415199 5.843188 3.864608 2.153513 5.448519 7.114085 3.408685 1.081894 2.155252 6.460685 7.605346 7.586649 4.715689 6.179095 2.475086 4.593564 7.651840 4.302853 0.000000 4.706864 6.513472 6.979172 6.412800 3.373285 4.700103 5.322175 5.029462 3.394203 4.705316 5.573365 2.161030 3.801137 5.000696 5.837483 5.557156 1.083332 2.150107 8.271627 4.786373 5.491960 6.124205 2.507012 4.886449 5.171043 6.548397 0.000000 4.863461 8.339272 6.948701 6.727452 2.067597 5.331767 5.958791 6.105507 3.821385 5.667657 7.061109 3.383738 3.258554 6.289944 7.586935 7.221701 2.153037 1.084970 8.054172 5.846323 5.793285 7.612022 4.294840 4.126253 6.296589 8.462832 2.482689 0.000000 5.603341 8.875673 2.090560 2.602029 7.034276 4.643607 3.790838 4.820763 5.737145 5.590669 5.505149 6.919675 5.862060 6.775190 6.698626 7.236500 7.965538 7.969353 1.093302 5.265050 4.259239 5.337357 7.171557 5.198759 7.496211 7.374426 8.914786 8.921145 0.000000 5.908219 9.940355 2.018043 3.232130 6.344105 4.643782 4.250153 5.567675 5.495510 6.266935 6.455232 6.836122 5.253380 7.593490 7.747355 8.224973 7.732751 7.474214 1.090193 5.441561 3.964120 6.298588 7.309313 4.354765 8.251168 8.503281 8.771124 8.361976 1.787015 0.000000 4.652962 8.858574 2.089650 2.595173 6.054294 4.654682 3.791985 4.805669 5.318520 5.188257 5.856487 6.515620 5.089618 6.439283 6.991629 7.220584 7.314214 7.070192 1.093207 5.543685 4.354600 5.978655 6.990551 4.366664 6.962277 7.850671 8.292250 7.905796 1.792650 1.787069 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117059 0.2279943 0.1791160 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= 506 RedAO= T EigKep= 1.13D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.23D-07 NBFU= 504 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= 520 519 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05855173297 -1646.05855173 1 1.640796895483e+03 -7.132409521113e+03 2.217402078979e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 9554 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 820000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.39D-14 1.04D-09 XBig12= 2.61D+02 5.05D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.39D-14 1.04D-09 XBig12= 4.11D+01 8.56D-01. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 3.69D-01 4.94D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 2.30D-03 3.76D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 7.81D-06 2.81D-04. 89 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 1.81D-08 1.27D-05. 47 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 2.88D-11 4.56D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 3.55D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 604 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.102 37.731 286.071 36.674 -30.664 259.736 364.646 39.375 297.997 43.594 -37.369 288.703 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT54340S Mon Nov 22 17:44:49 2021 -7.79926312e-01 4.88829914e-01 -1.81858003e+00 3.46101947e+02 3.77305200e+01 2.86070858e+02 3.66739132e+01 -3.06639000e+01 2.59736374e+02 -9.5310 -3.5649 -0.0029 -0.0025 -0.0017 6.4716 13.9080 34.7000 41.0470 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1204 34.6723 41.0299 48.5487 61.3529 86.1000 101.8964 148.9833 170.1909 179.0017 193.7250 206.9046 248.0961 291.4299 321.4732 335.6197 394.9506 399.9839 407.3069 417.6087 447.2922 477.6162 503.5162 530.0825 553.2764 585.3634 640.5825 673.6697 697.7164 727.3186 732.3163 745.6323 803.9388 830.4045 836.0150 858.2140 883.2988 885.0147 950.3824 958.8080 976.7863 981.3699 1013.4444 1039.4090 1043.8226 1046.9733 1063.2045 1097.6133 1111.6206 1138.6054 1169.4419 1173.1291 1186.3918 1210.7337 1215.6717 1239.1160 1281.9647 1288.5918 1299.0742 1317.7655 1337.9266 1374.6895 1404.2813 1456.3860 1461.7280 1466.7073 1475.6160 1486.5509 1501.5172 1507.1285 1587.8041 1614.4253 1621.2771 1629.4509 1931.7352 3025.9506 3059.4799 3098.9388 3137.2143 3138.4174 3159.8535 3170.2495 3178.7409 3187.4446 3198.9738 3213.1900 3213.8872 6.8615 5.7618 5.5325 5.2991 4.8595 3.7763 4.8698 4.7247 6.2475 6.2639 1.3683 8.1931 4.8267 7.4503 6.3094 4.2312 2.7900 7.2710 3.0927 4.7061 4.4133 4.2867 7.1311 5.1422 5.3692 3.6338 7.5048 6.9583 5.0589 2.0531 5.0740 3.5340 2.9633 2.0485 2.0560 3.2705 4.8023 1.4739 1.6197 1.6506 1.5028 1.3798 1.3960 6.2124 4.9495 6.3287 2.6212 4.1936 2.2822 1.4932 1.3574 1.2655 1.3711 1.5778 1.6997 1.7108 1.9750 2.8335 7.4077 1.6053 2.5923 1.2250 2.8684 2.2869 1.1345 1.0445 1.0917 1.0518 2.5815 2.1511 7.6758 5.1731 6.4640 5.3897 11.9240 1.0303 1.0664 1.1085 1.1040 1.0979 1.0908 1.0897 1.0915 1.0907 1.0975 1.0946 1.0943 0.0006 0.0041 0.0055 0.0074 0.0108 0.0165 0.0298 0.0618 0.1066 0.1183 0.0303 0.2067 0.1750 0.3728 0.3842 0.2808 0.2564 0.6854 0.3023 0.4836 0.5202 0.5761 1.0652 0.8513 0.9684 0.7336 1.8144 1.8606 1.4510 0.6399 1.6032 1.1576 1.1284 0.8323 0.8466 1.4192 2.2076 0.6802 0.8620 0.8941 0.8448 0.7829 0.8448 3.9544 3.1773 4.0873 1.7458 2.9767 1.6616 1.1406 1.0937 1.0261 1.1371 1.3627 1.4800 1.5476 1.9124 2.7721 7.3655 1.6424 2.7340 1.3639 3.3327 2.8579 1.4282 1.3239 1.4006 1.3694 3.4292 2.8788 11.4016 7.9439 10.0108 8.4314 26.2160 5.5584 5.8809 6.2723 6.4016 6.3717 6.4170 6.4529 6.4979 6.5288 6.6173 6.6584 6.6599 0.5292 0.8052 2.2345 2.0479 1.8674 9.3508 1.0015 0.5921 0.0612 2.1799 4.6370 1.3101 0.8659 0.5141 3.5099 2.4149 0.0513 6.8225 6.4754 17.9647 6.2945 7.1893 46.1829 2.5813 0.2347 22.3446 7.8258 3.1984 4.6374 61.7505 45.2652 25.0462 48.3015 33.8590 98.2704 34.9442 196.0433 42.3012 8.3081 3.3903 1.5390 1.7704 0.4142 150.9953 35.1781 228.8218 5.9667 41.4437 53.8910 35.9704 1.0619 1.3776 8.4130 5.0679 9.8941 3.0298 3.2003 1.8288 1.7584 14.8045 36.5466 2.9462 41.6673 62.3219 1.1256 15.7093 14.5936 31.0539 105.9414 27.8759 39.3199 22.8181 90.5735 22.4479 25.8926 93.1859 9.3220 50.5848 23.0938 1.4785 31.2643 9.2663 14.7731 0.9971 15.6373 0.8338 3.9680 -0.07 -0.09 -0.05 -0.09 0.14 0.02 -0.01 -0.13 0.01 -0.02 -0.09 0.01 0.22 0.14 -0.02 -0.08 -0.03 -0.07 -0.05 -0.05 -0.03 -0.06 -0.02 -0.02 0.04 0.00 -0.02 -0.07 -0.02 -0.03 -0.06 0.03 -0.01 0.10 -0.07 0.08 0.11 0.11 -0.07 -0.08 0.02 -0.02 -0.07 0.08 0.01 -0.08 0.07 0.00 0.21 -0.03 0.12 0.27 0.07 0.07 0.04 -0.17 0.05 -0.15 -0.10 -0.02 -0.12 0.02 -0.16 -0.06 0.04 -0.00 0.05 -0.15 0.12 0.07 0.16 -0.14 -0.08 0.02 -0.02 -0.08 0.12 0.02 0.25 -0.08 0.19 0.36 0.10 0.10 0.07 -0.14 0.09 0.04 -0.20 0.05 0.04 -0.21 0.04 -0.02 0.20 0.07 0.02 -0.11 -0.02 0.05 -0.11 0.03 0.04 -0.05 0.03 0.02 0.04 -0.10 -0.06 0.03 -0.07 -0.02 0.02 -0.03 -0.02 0.03 -0.01 -0.04 0.03 -0.06 -0.01 0.10 0.03 -0.01 -0.08 -0.05 -0.07 0.04 0.02 0.01 0.03 -0.12 -0.01 0.06 0.03 -0.00 -0.11 -0.05 0.00 -0.05 -0.01 -0.05 0.05 0.03 -0.00 0.05 -0.03 0.14 -0.25 0.18 -0.09 0.02 -0.05 -0.07 0.02 -0.11 -0.01 -0.13 -0.08 -0.11 0.05 0.07 0.03 0.02 -0.18 -0.00 0.11 0.06 0.00 -0.20 -0.08 -0.07 0.06 0.09 0.01 0.06 -0.02 0.18 -0.17 0.34 0.14 -0.28 0.16 0.17 -0.40 0.16 0.04 -0.12 -0.08 0.03 -0.11 -0.07 0.04 -0.01 -0.03 0.04 0.03 -0.00 0.02 0.03 -0.05 -0.04 0.02 -0.01 -0.00 0.05 0.01 -0.00 0.07 0.02 -0.05 0.03 0.02 0.02 -0.04 -0.03 -0.02 0.16 0.07 -0.14 0.09 0.19 0.03 0.00 -0.09 0.03 -0.09 -0.05 -0.01 0.12 0.05 0.01 -0.02 -0.02 -0.16 0.11 0.24 -0.08 0.08 0.12 0.10 -0.02 -0.04 -0.07 0.01 0.01 -0.04 0.00 -0.04 -0.04 0.24 0.11 -0.20 0.11 0.28 0.11 -0.04 -0.23 0.05 -0.18 -0.10 -0.02 0.17 0.08 -0.23 0.16 0.38 -0.09 0.10 0.17 0.12 -0.00 -0.03 0.10 -0.05 -0.07 0.12 -0.02 -0.04 0.06 -0.05 -0.08 0.02 -0.04 0.05 0.02 -0.03 -0.05 0.02 -0.01 -0.03 -0.18 0.16 0.23 -0.03 0.02 -0.07 -0.01 0.02 -0.06 -0.01 0.02 -0.03 -0.02 0.03 -0.03 0.03 -0.02 -0.04 -0.03 0.05 0.00 0.07 -0.03 -0.16 -0.15 0.13 0.16 0.04 -0.04 -0.02 -0.03 0.03 0.03 0.01 -0.01 0.02 0.04 0.00 -0.09 -0.09 0.10 0.11 0.10 -0.15 0.08 -0.05 -0.00 -0.06 -0.03 0.02 -0.09 -0.06 0.08 0.01 0.17 -0.10 -0.31 -0.23 0.18 0.26 0.07 -0.07 -0.03 -0.05 0.05 0.06 0.11 -0.04 -0.18 -0.12 0.13 0.18 0.11 -0.09 0.24 0.09 -0.15 0.04 0.15 -0.30 0.06 0.07 -0.03 -0.09 0.00 0.09 0.09 -0.08 0.10 0.02 -0.07 0.00 -0.05 0.00 -0.03 -0.01 0.09 0.00 -0.03 0.01 -0.02 -0.07 0.02 -0.08 -0.10 0.05 0.00 -0.02 0.04 -0.04 -0.07 0.01 -0.13 -0.10 -0.03 0.06 0.05 0.06 -0.04 -0.05 0.04 -0.00 -0.02 0.01 -0.10 -0.06 0.02 -0.02 -0.01 -0.09 0.08 0.10 -0.08 0.03 0.07 -0.15 -0.03 0.24 0.16 0.01 -0.07 0.11 0.01 0.05 0.00 -0.17 -0.13 -0.04 0.09 0.08 0.13 -0.09 -0.11 0.05 0.04 0.01 -0.00 -0.12 -0.05 -0.16 0.12 0.17 -0.14 0.05 0.12 -0.22 -0.01 0.42 -0.16 0.09 0.27 -0.14 -0.25 0.20 -0.00 -0.03 0.01 0.00 0.03 0.02 0.06 -0.17 0.19 0.04 -0.11 0.11 -0.05 0.09 0.01 0.00 0.05 -0.07 0.01 -0.03 0.00 0.02 -0.04 -0.01 0.02 0.05 -0.09 0.01 -0.02 0.00 0.03 -0.10 -0.04 -0.00 0.06 -0.06 -0.00 0.06 -0.06 0.01 0.00 0.01 0.02 -0.09 -0.04 0.01 -0.03 -0.01 -0.05 0.09 0.01 -0.07 0.11 0.05 -0.04 0.08 -0.12 -0.03 0.06 -0.06 -0.01 0.07 -0.08 0.03 -0.13 -0.06 0.01 0.05 -0.08 0.01 0.05 -0.08 -0.00 0.03 0.02 0.03 -0.12 -0.05 -0.07 0.10 0.05 -0.11 0.14 0.12 0.08 0.01 -0.56 0.02 -0.06 0.06 -0.28 0.47 -0.08 -0.08 -0.10 0.14 -0.01 0.07 -0.05 -0.02 0.12 -0.20 0.04 -0.01 0.02 -0.02 0.08 -0.01 -0.01 0.04 -0.05 0.03 -0.03 0.05 0.05 -0.09 0.09 0.01 0.04 -0.07 -0.00 -0.07 0.08 0.09 -0.13 0.04 -0.00 0.05 -0.05 0.00 0.06 -0.06 -0.02 -0.03 0.04 0.08 -0.10 -0.02 0.02 -0.04 -0.00 -0.03 0.07 0.00 -0.04 0.09 0.03 0.07 -0.02 -0.05 -0.05 0.08 -0.02 -0.02 0.06 -0.07 0.14 -0.16 0.03 0.00 0.04 -0.06 0.01 0.05 -0.09 -0.07 0.00 0.04 0.12 -0.12 -0.06 -0.04 0.08 0.03 -0.07 0.11 0.08 -0.14 -0.02 0.36 -0.02 0.18 -0.36 0.45 -0.31 -0.05 -0.01 -0.06 -0.07 -0.04 0.04 0.07 0.02 -0.01 -0.01 -0.01 0.13 0.01 0.02 -0.03 -0.01 0.01 0.07 0.13 -0.04 0.11 0.05 -0.04 0.05 -0.01 -0.02 0.08 0.15 -0.03 0.01 -0.03 -0.02 -0.11 -0.08 -0.03 0.10 0.10 -0.01 0.03 0.12 -0.02 -0.03 -0.03 -0.00 -0.20 -0.11 -0.02 -0.09 -0.05 0.00 0.04 -0.03 0.04 -0.03 -0.10 0.22 -0.04 -0.07 0.06 0.05 0.10 0.02 0.06 0.16 -0.03 -0.15 -0.10 -0.04 0.15 0.13 -0.03 0.02 0.19 -0.01 -0.00 -0.01 0.01 -0.30 -0.15 0.01 0.05 -0.09 0.08 -0.09 -0.23 0.40 0.05 -0.14 0.24 -0.26 -0.07 0.18 0.05 -0.06 0.04 -0.15 -0.09 0.03 -0.09 -0.05 0.00 0.02 0.00 0.01 -0.01 0.01 -0.00 0.01 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.06 0.03 -0.03 -0.01 0.00 -0.03 0.22 0.11 0.03 -0.08 -0.04 -0.02 -0.03 0.01 -0.03 0.01 0.00 -0.07 0.41 0.20 0.03 -0.07 -0.04 -0.02 0.18 0.09 0.01 -0.03 0.01 0.02 -0.01 -0.00 -0.03 0.03 0.02 -0.05 -0.01 0.00 -0.03 -0.03 -0.03 0.06 -0.24 -0.12 -0.03 -0.05 0.02 -0.04 0.02 0.00 -0.10 0.54 0.27 0.07 -0.28 -0.14 0.03 -0.04 0.01 0.04 -0.01 -0.01 -0.11 -0.00 0.08 -0.05 0.11 -0.03 0.03 -0.02 0.02 0.17 0.03 -0.03 0.03 0.11 -0.10 -0.01 0.02 0.05 0.00 -0.01 0.07 -0.02 0.10 -0.04 -0.20 -0.03 -0.02 -0.03 0.03 0.04 0.00 0.02 0.07 -0.24 -0.03 0.02 0.05 -0.04 0.04 0.05 -0.04 0.01 -0.17 -0.11 0.08 -0.20 0.09 0.00 0.06 -0.10 0.01 0.08 -0.10 -0.03 0.08 -0.09 -0.02 0.02 -0.12 0.04 0.10 -0.02 -0.05 -0.07 0.05 0.05 -0.30 -0.02 0.04 -0.18 -0.13 -0.13 0.07 -0.04 0.02 -0.23 -0.20 0.14 -0.29 0.18 0.00 0.04 -0.12 -0.01 0.08 -0.14 -0.04 0.11 -0.20 0.06 0.27 -0.03 -0.12 -0.14 0.01 0.07 -0.08 0.13 0.03 -0.03 0.03 0.05 0.02 0.03 -0.04 -0.02 -0.00 0.00 0.00 -0.05 0.05 0.01 -0.05 0.07 0.00 -0.01 0.01 0.01 0.01 0.02 -0.00 -0.01 0.02 -0.01 0.00 -0.01 0.02 0.01 0.02 -0.01 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.02 0.01 0.01 -0.01 0.02 -0.01 -0.01 -0.01 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.02 -0.05 0.02 0.00 0.01 0.01 0.02 0.03 -0.02 0.01 -0.01 0.01 0.03 0.01 0.02 -0.02 0.03 -0.00 -0.01 -0.01 -0.02 0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 -0.40 -0.13 0.27 -0.14 0.37 -0.51 0.54 -0.11 -0.00 0.22 0.07 -0.05 -0.15 0.05 -0.20 -0.10 -0.03 -0.06 -0.10 0.01 0.01 0.01 -0.05 0.02 0.05 0.04 0.07 -0.06 -0.04 0.06 -0.05 -0.09 0.08 0.14 0.03 -0.00 -0.03 -0.05 0.11 -0.06 -0.07 0.10 0.11 0.07 -0.06 0.12 -0.04 -0.00 -0.06 -0.03 0.17 -0.05 -0.03 0.15 -0.07 -0.03 0.14 -0.01 0.08 -0.03 -0.07 0.03 0.04 0.05 -0.10 -0.06 0.09 0.03 0.05 0.01 0.14 0.11 -0.07 -0.07 0.09 0.15 0.13 -0.10 0.18 -0.10 -0.00 -0.04 -0.02 0.18 -0.06 -0.03 0.16 -0.06 0.13 -0.05 -0.18 0.04 0.09 0.31 0.02 -0.19 0.11 -0.37 0.09 -0.15 -0.01 -0.07 0.01 -0.01 0.05 0.07 -0.01 -0.03 -0.07 -0.10 -0.06 -0.05 -0.12 -0.03 -0.01 0.01 0.01 0.05 0.01 -0.06 -0.02 -0.07 -0.10 0.02 -0.12 -0.06 0.00 0.09 0.11 0.04 -0.05 -0.01 0.02 -0.03 -0.02 -0.07 0.17 0.15 -0.06 0.10 0.19 0.03 0.03 0.02 0.00 0.11 0.05 0.03 0.08 0.04 -0.04 0.10 -0.02 0.06 -0.01 -0.18 -0.11 -0.11 -0.06 0.11 -0.10 -0.09 0.05 0.02 -0.02 0.04 -0.04 -0.02 -0.10 0.26 0.22 -0.12 0.12 0.33 0.01 0.04 0.02 -0.02 0.18 0.09 -0.05 0.12 -0.06 0.17 -0.13 -0.42 -0.12 -0.12 -0.07 -0.11 -0.09 -0.01 -0.15 -0.11 -0.06 0.01 -0.00 0.01 0.23 0.03 0.03 -0.30 -0.07 0.03 -0.28 0.06 0.09 0.01 -0.01 -0.02 -0.08 0.04 0.13 -0.16 -0.01 0.12 -0.07 -0.02 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.02 0.04 0.04 -0.06 0.04 -0.05 -0.07 0.04 -0.04 -0.09 0.02 0.03 -0.03 0.05 0.07 -0.10 0.11 0.08 -0.08 0.02 -0.03 -0.02 -0.05 0.02 0.09 0.03 -0.14 -0.12 -0.07 0.09 0.12 -0.10 0.09 0.16 0.14 0.04 -0.02 0.07 -0.08 -0.12 0.10 -0.07 -0.17 -0.07 0.03 -0.06 0.03 0.06 -0.08 0.03 -0.04 -0.02 -0.12 0.08 0.22 0.19 -0.03 -0.07 0.02 -0.38 -0.30 0.18 -0.04 -0.08 -0.00 0.08 -0.12 -0.04 -0.06 0.06 -0.06 0.18 -0.11 0.06 -0.18 0.28 -0.01 0.04 -0.00 0.06 0.02 0.03 0.08 -0.11 0.16 0.05 -0.16 -0.01 -0.05 -0.02 -0.03 -0.06 -0.09 -0.05 0.10 -0.08 -0.03 -0.06 -0.03 0.02 -0.07 0.02 -0.01 -0.09 0.02 -0.05 0.03 0.13 -0.01 -0.06 0.12 -0.03 0.00 -0.02 0.03 0.04 0.00 -0.02 0.10 0.05 -0.01 0.12 0.16 -0.00 0.11 -0.04 0.14 0.15 -0.12 -0.04 -0.09 -0.06 0.05 -0.11 0.07 0.00 -0.12 0.03 -0.06 0.07 0.25 -0.01 0.02 -0.05 0.06 0.09 -0.00 -0.04 0.41 0.22 -0.08 0.18 -0.25 0.17 -0.12 0.07 -0.04 -0.00 -0.02 0.05 -0.03 -0.02 -0.04 -0.02 -0.00 0.16 -0.10 0.14 -0.10 -0.00 0.06 -0.02 0.13 0.02 0.03 0.03 0.05 -0.07 0.04 -0.12 -0.11 -0.09 -0.03 -0.05 0.06 -0.07 -0.06 -0.01 -0.13 -0.06 -0.08 -0.07 -0.01 -0.08 0.02 -0.06 0.04 0.01 0.02 -0.05 0.08 0.09 -0.03 0.09 0.10 0.01 -0.05 0.03 0.04 0.02 0.01 0.14 0.05 0.00 0.32 0.19 -0.09 0.23 -0.09 0.28 -0.04 -0.19 -0.11 -0.11 -0.13 0.01 -0.12 0.07 -0.10 0.08 -0.00 0.03 -0.08 0.16 0.15 0.05 -0.09 0.07 0.09 0.03 0.02 0.12 0.04 0.06 0.10 -0.01 -0.25 0.39 0.13 0.05 0.04 -0.01 0.02 -0.04 -0.01 0.03 0.01 -0.08 -0.05 0.01 0.00 -0.05 -0.00 0.08 0.01 0.17 0.02 0.12 0.02 -0.04 0.04 0.01 0.02 0.04 -0.06 -0.03 -0.03 -0.01 0.01 0.03 0.02 0.11 0.06 -0.08 -0.01 -0.01 -0.04 0.02 -0.06 -0.03 0.05 -0.02 0.03 -0.03 -0.07 -0.01 -0.05 -0.09 0.02 -0.01 -0.02 0.03 0.05 -0.00 -0.09 -0.08 -0.03 0.46 0.26 -0.07 0.28 -0.04 0.51 0.04 0.21 0.12 -0.12 -0.02 0.04 -0.05 0.05 -0.13 -0.08 0.11 0.00 0.08 -0.05 -0.12 0.08 -0.06 -0.01 0.04 0.06 0.01 -0.16 -0.12 -0.04 -0.09 0.02 0.03 -0.14 -0.11 -0.04 0.20 -0.05 0.17 -0.15 -0.07 0.07 -0.01 -0.00 0.05 -0.03 0.05 -0.03 0.01 -0.04 -0.02 -0.12 -0.02 -0.05 -0.01 0.02 -0.01 0.02 -0.02 0.02 0.03 0.02 0.02 0.03 -0.03 0.04 0.08 -0.03 -0.06 0.06 0.01 -0.01 0.02 0.00 0.04 -0.05 0.08 -0.20 -0.01 0.14 -0.22 -0.09 0.15 -0.22 -0.03 0.02 0.02 -0.02 -0.02 -0.00 0.02 0.02 0.01 -0.33 -0.16 0.08 -0.20 0.03 -0.33 0.23 -0.09 -0.04 0.09 0.01 -0.06 0.01 -0.01 0.10 -0.18 0.04 -0.27 0.10 0.22 -0.30 -0.07 0.06 0.03 -0.03 -0.03 -0.01 0.02 0.02 0.02 0.01 0.00 -0.05 0.08 0.04 0.02 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.03 0.01 0.01 -0.02 -0.01 0.01 0.09 -0.05 -0.13 0.05 -0.00 -0.01 0.01 -0.02 -0.00 0.00 0.01 -0.00 0.02 -0.03 -0.06 0.00 0.01 -0.00 -0.02 0.07 0.03 0.09 -0.08 -0.16 -0.11 0.06 0.14 -0.00 0.03 0.02 0.01 -0.04 -0.01 0.01 -0.05 -0.02 -0.12 0.07 0.20 0.03 -0.02 -0.03 0.02 0.00 -0.01 0.09 0.05 -0.04 0.06 0.01 0.06 -0.04 0.14 0.07 0.21 -0.17 -0.34 -0.29 0.17 0.38 -0.01 0.08 0.05 0.01 -0.06 -0.02 -0.25 0.15 0.42 0.11 -0.06 -0.13 0.05 0.02 -0.00 0.02 -0.05 -0.04 0.04 0.02 0.00 0.03 -0.03 0.08 -0.04 0.02 -0.01 -0.14 0.11 0.03 -0.05 -0.14 0.15 -0.05 -0.01 0.08 0.07 0.01 -0.15 0.01 0.02 -0.13 0.00 0.04 -0.10 0.03 -0.01 -0.05 0.09 0.03 -0.06 -0.11 0.19 0.02 -0.03 0.00 0.09 0.01 -0.04 -0.03 0.07 0.10 0.02 -0.05 -0.10 -0.04 0.03 -0.13 -0.03 0.04 -0.05 -0.02 0.02 -0.06 -0.00 0.10 0.04 -0.01 0.14 -0.02 -0.18 0.09 -0.01 -0.08 -0.21 0.40 0.10 -0.11 0.02 0.20 0.05 -0.07 -0.04 0.08 0.27 0.12 -0.08 -0.16 -0.03 0.05 -0.06 -0.07 0.04 -0.07 -0.02 0.28 0.16 0.00 0.11 -0.20 -0.11 0.17 0.11 0.01 0.03 -0.04 0.07 -0.00 0.01 -0.03 0.02 0.01 -0.12 0.09 -0.10 0.16 0.05 -0.04 -0.08 0.04 0.08 0.07 -0.05 0.09 -0.03 -0.05 0.13 -0.07 -0.09 0.05 0.10 0.06 0.14 -0.01 -0.10 -0.10 -0.14 0.03 -0.05 -0.06 -0.03 -0.01 -0.00 0.10 -0.06 -0.07 -0.12 0.05 0.02 -0.01 0.05 0.06 0.02 -0.02 0.01 -0.03 0.01 0.08 -0.07 -0.03 -0.02 0.26 0.10 -0.06 0.12 0.00 0.30 -0.12 -0.29 -0.26 0.12 -0.14 -0.20 0.02 -0.04 -0.07 0.19 -0.27 -0.16 -0.19 0.02 0.08 0.05 -0.04 -0.02 -0.07 0.04 0.16 -0.07 -0.04 -0.03 -0.04 0.01 0.12 -0.19 -0.10 -0.05 -0.00 -0.02 -0.02 -0.01 0.00 0.01 -0.08 0.00 0.03 -0.05 0.00 -0.01 -0.07 0.02 0.11 0.07 0.01 -0.08 0.01 -0.03 -0.00 -0.01 0.14 0.09 0.12 -0.06 -0.20 -0.06 0.27 0.15 0.05 -0.08 -0.02 -0.02 0.00 0.04 -0.01 -0.02 -0.01 0.02 -0.13 -0.07 0.02 0.07 0.04 0.01 -0.03 -0.02 -0.01 -0.00 0.05 0.07 -0.07 -0.07 0.01 -0.02 -0.01 0.12 0.11 -0.11 0.06 0.08 0.02 0.11 -0.33 -0.13 -0.15 0.06 0.24 -0.10 0.04 0.15 0.08 -0.45 -0.23 0.03 0.10 0.03 -0.10 0.05 0.17 0.14 -0.11 -0.17 0.05 0.01 -0.00 0.00 -0.09 -0.08 0.06 0.01 -0.00 0.08 -0.01 0.06 0.18 0.04 -0.02 0.17 0.05 -0.02 0.08 -0.03 -0.05 -0.04 0.03 0.08 0.03 0.01 0.03 -0.08 -0.05 0.05 -0.21 -0.06 0.01 0.09 -0.06 -0.15 -0.14 -0.13 0.04 -0.25 -0.03 -0.03 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.17 -0.02 0.01 -0.25 -0.01 -0.12 -0.08 0.06 -0.05 -0.01 0.02 0.04 0.05 -0.03 -0.06 0.07 0.10 0.06 0.16 0.14 -0.05 0.02 0.11 0.23 -0.19 -0.02 -0.00 -0.12 0.06 0.17 -0.08 0.04 0.11 -0.32 0.02 -0.03 -0.30 -0.08 -0.10 -0.08 0.06 0.14 0.09 -0.06 -0.13 0.03 0.07 0.05 0.08 0.17 0.12 0.02 0.06 0.05 -0.02 0.01 0.01 -0.03 -0.02 -0.01 0.03 -0.07 -0.07 0.03 0.11 0.08 -0.10 -0.03 0.07 -0.04 0.22 -0.01 -0.03 0.15 0.09 0.03 0.04 -0.02 0.09 0.04 -0.20 0.09 -0.18 -0.14 0.03 0.02 -0.02 0.06 -0.03 0.05 -0.04 -0.05 -0.04 0.05 0.04 0.01 0.04 -0.06 -0.00 -0.01 0.14 0.10 0.03 -0.05 0.10 0.06 -0.17 0.00 -0.11 -0.09 -0.04 -0.12 0.34 0.04 -0.08 0.28 -0.05 -0.01 0.04 -0.02 -0.09 -0.07 0.25 -0.09 -0.05 0.16 0.08 0.11 0.06 0.06 -0.19 -0.06 -0.12 0.06 0.18 0.13 -0.17 -0.03 -0.20 -0.15 -0.05 -0.10 0.06 0.08 -0.20 -0.14 -0.06 -0.00 -0.01 0.04 -0.04 -0.01 -0.02 -0.02 0.01 -0.02 -0.01 0.02 0.01 0.02 0.09 0.09 -0.07 -0.20 0.19 0.06 -0.15 0.22 0.00 0.09 -0.11 0.09 -0.17 -0.06 0.11 0.02 -0.14 -0.06 0.05 -0.13 -0.08 0.02 -0.06 0.07 0.02 0.00 0.14 0.03 -0.02 -0.04 -0.04 0.01 0.03 0.04 0.09 -0.08 0.07 -0.03 0.02 0.13 -0.13 -0.01 -0.01 -0.00 -0.32 -0.14 0.34 -0.15 -0.14 -0.06 -0.14 0.02 -0.18 -0.13 0.20 0.07 -0.06 0.15 0.06 0.25 0.01 0.01 -0.11 -0.16 0.04 -0.09 0.06 0.16 0.00 0.09 -0.19 0.01 0.01 0.00 -0.00 -0.02 0.01 -0.03 -0.02 -0.01 -0.00 0.02 -0.00 0.01 -0.01 -0.00 -0.06 0.02 0.03 -0.01 -0.06 -0.02 0.03 0.00 0.00 0.05 -0.08 -0.05 -0.01 -0.00 -0.10 -0.02 0.15 0.11 -0.01 -0.02 0.04 -0.00 -0.12 -0.02 0.01 0.06 0.08 -0.03 0.01 -0.02 0.01 -0.00 0.01 -0.01 -0.10 -0.04 0.05 -0.13 -0.06 -0.06 0.29 0.13 -0.01 0.02 -0.02 -0.01 0.04 -0.01 0.02 0.01 0.00 0.19 -0.11 -0.14 0.09 -0.09 0.08 0.08 -0.14 -0.01 0.01 0.02 -0.06 0.02 0.01 -0.04 0.01 -0.35 -0.18 0.17 -0.58 -0.32 0.03 -0.02 -0.03 -0.02 0.03 -0.02 0.07 0.05 0.01 0.02 -0.07 -0.06 0.07 0.04 0.02 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.03 0.27 -0.17 0.26 -0.05 0.03 -0.05 -0.02 0.08 -0.04 0.01 -0.01 0.01 -0.13 -0.06 -0.08 0.00 -0.02 0.00 0.01 -0.04 0.02 -0.23 0.14 -0.21 -0.12 -0.28 0.02 -0.01 0.02 0.00 0.00 0.02 0.01 0.00 -0.03 -0.02 0.17 0.30 -0.01 0.12 0.03 0.06 -0.01 -0.01 -0.01 -0.09 0.02 -0.02 -0.04 -0.01 -0.12 0.02 -0.01 0.04 -0.30 -0.02 -0.17 -0.23 -0.15 -0.10 -0.03 0.08 0.03 0.01 0.10 0.03 0.26 0.19 0.12 -0.21 -0.11 -0.11 -0.02 -0.02 -0.01 -0.01 0.01 0.01 -0.02 -0.02 -0.01 -0.03 0.02 -0.05 0.06 0.02 -0.02 -0.06 -0.01 0.01 0.02 0.07 0.07 -0.00 0.03 0.00 0.05 -0.03 0.00 0.11 0.07 0.01 0.16 -0.03 0.12 0.01 -0.04 0.02 0.18 0.02 0.02 -0.16 -0.22 0.37 -0.01 -0.03 -0.01 0.03 0.02 0.00 0.11 0.16 -0.25 -0.23 -0.04 0.00 -0.15 -0.01 -0.07 -0.04 -0.03 -0.01 -0.01 0.03 -0.03 -0.05 -0.07 -0.04 -0.13 -0.07 0.11 0.04 -0.13 -0.22 -0.18 -0.21 0.37 0.00 0.01 -0.01 0.02 0.03 -0.01 0.13 0.19 -0.24 -0.03 0.09 -0.14 -0.02 -0.05 0.03 0.02 0.03 -0.03 -0.05 -0.06 -0.03 -0.05 -0.07 -0.04 -0.05 -0.06 -0.04 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.02 0.03 -0.02 0.10 -0.02 0.07 0.12 -0.03 -0.08 0.05 -0.14 0.25 -0.19 -0.04 0.11 0.08 0.05 -0.11 0.05 0.00 -0.15 -0.02 0.08 -0.08 -0.02 -0.00 -0.09 -0.07 0.16 0.01 -0.03 -0.04 0.04 0.07 0.06 0.09 0.04 0.04 -0.09 -0.06 -0.15 -0.04 0.03 0.02 0.07 -0.15 -0.01 -0.01 -0.01 0.26 -0.19 -0.12 0.03 -0.12 0.23 0.14 -0.15 -0.04 0.04 0.06 -0.08 0.15 0.03 -0.09 -0.14 0.30 0.18 0.05 0.25 0.09 -0.16 -0.07 0.20 0.11 0.02 -0.26 -0.02 -0.01 -0.01 -0.01 0.02 0.02 -0.03 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.00 0.08 -0.04 -0.09 -0.01 -0.01 0.00 -0.03 0.01 -0.02 -0.02 0.08 0.05 0.06 -0.05 -0.08 0.02 -0.06 -0.02 0.01 -0.03 -0.00 -0.03 0.01 0.04 -0.03 0.03 0.08 0.00 0.03 0.01 -0.00 0.04 0.02 0.02 -0.04 -0.02 0.06 -0.06 -0.12 -0.05 0.05 0.07 0.00 0.00 0.00 0.07 0.01 -0.04 -0.01 0.02 0.07 0.04 -0.14 -0.05 -0.27 0.18 0.41 -0.25 0.17 0.39 -0.02 0.13 0.06 0.00 0.04 0.01 -0.11 0.05 0.16 -0.29 0.20 0.42 0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.05 0.02 -0.05 -0.06 -0.01 -0.00 0.06 0.01 -0.01 -0.03 -0.16 -0.12 -0.05 -0.00 0.02 -0.15 0.04 0.11 -0.19 -0.13 -0.04 -0.07 -0.04 0.09 -0.01 0.05 -0.01 0.20 -0.03 0.09 -0.02 -0.04 0.07 0.06 0.03 -0.01 -0.01 -0.02 -0.04 0.22 0.07 -0.04 -0.02 0.04 -0.07 0.14 0.03 -0.02 0.04 0.06 0.04 0.03 -0.06 -0.00 0.08 0.11 0.07 0.22 0.13 -0.12 -0.14 0.22 0.57 0.16 -0.10 0.11 0.03 -0.00 0.02 0.01 -0.05 -0.03 0.18 0.10 -0.04 -0.01 0.01 -0.09 -0.04 0.13 0.03 0.03 -0.07 -0.02 0.09 0.11 0.05 0.07 0.07 0.03 0.09 0.10 0.06 0.01 0.00 0.01 0.01 0.00 -0.00 -0.07 0.01 0.03 0.03 -0.02 -0.07 -0.05 -0.00 -0.02 0.04 -0.02 -0.05 0.07 -0.13 0.08 -0.02 0.25 0.10 -0.04 0.07 0.01 0.01 -0.14 -0.12 -0.00 -0.05 -0.03 0.03 0.05 0.03 -0.05 -0.01 -0.03 -0.03 0.06 0.01 -0.04 0.09 0.07 -0.01 -0.12 -0.05 0.04 0.06 0.06 0.01 -0.05 0.04 -0.01 -0.01 -0.00 -0.00 0.04 -0.03 0.04 -0.01 -0.02 0.04 -0.48 -0.26 0.18 -0.12 -0.23 0.08 -0.11 -0.19 -0.06 0.33 0.16 -0.01 -0.04 0.00 0.17 0.00 -0.26 0.15 -0.13 -0.15 0.04 0.02 0.00 -0.01 -0.10 -0.07 0.05 0.02 0.01 0.02 -0.01 0.02 0.03 0.01 -0.00 -0.04 0.01 0.01 0.05 -0.06 -0.04 -0.09 0.03 0.01 -0.08 -0.04 0.11 -0.00 -0.01 -0.06 0.06 0.02 -0.04 -0.05 0.05 0.06 -0.06 0.05 -0.09 0.04 -0.01 0.03 0.11 0.02 -0.07 -0.02 -0.03 -0.08 -0.07 0.02 -0.07 0.07 -0.05 0.09 -0.13 -0.02 0.01 0.09 0.06 -0.01 0.06 -0.08 -0.04 0.00 0.01 0.01 0.03 -0.07 0.05 -0.04 -0.08 0.19 -0.10 0.07 0.03 -0.15 0.12 0.31 -0.08 0.00 0.03 0.03 -0.00 -0.05 0.13 0.07 0.08 -0.34 0.36 0.48 -0.14 0.06 0.28 0.04 0.03 0.01 -0.00 -0.07 -0.05 0.04 0.02 0.01 0.01 -0.00 0.01 0.02 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.04 -0.04 0.05 -0.02 -0.01 -0.08 0.04 0.02 -0.06 -0.02 -0.01 0.02 0.05 -0.00 0.05 -0.03 -0.07 -0.02 0.03 -0.07 0.04 -0.06 0.00 -0.04 0.01 0.05 0.01 0.01 0.04 -0.02 0.03 -0.07 0.07 -0.09 0.05 -0.10 0.01 0.03 -0.04 -0.01 0.02 -0.04 0.04 0.04 0.01 0.02 0.02 0.08 0.14 -0.08 -0.08 0.16 0.24 -0.12 0.36 0.18 0.10 -0.06 -0.17 0.02 0.01 0.04 0.06 0.02 -0.05 0.04 0.43 0.25 0.24 -0.21 -0.37 0.11 -0.07 -0.21 0.03 0.03 0.01 0.01 -0.01 -0.01 0.03 0.02 0.02 -0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.04 0.01 0.02 0.05 0.02 0.01 -0.05 0.01 -0.04 0.05 -0.10 -0.00 0.03 0.03 0.01 -0.03 0.06 0.05 -0.01 0.00 -0.00 0.02 -0.04 0.06 -0.01 -0.08 -0.06 0.04 0.03 0.01 -0.04 -0.00 -0.03 0.02 -0.02 0.06 -0.03 -0.06 -0.11 0.07 0.07 0.02 0.06 0.05 0.01 0.01 -0.03 0.01 -0.02 -0.03 -0.01 0.01 -0.14 0.02 0.07 -0.17 -0.08 -0.06 0.50 0.25 0.01 0.01 0.04 -0.04 -0.01 -0.02 -0.05 -0.03 0.03 -0.22 0.61 0.27 -0.01 0.12 0.01 0.00 -0.01 0.05 0.00 -0.01 -0.01 -0.02 -0.06 -0.04 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.00 0.03 0.05 -0.02 -0.09 0.08 -0.02 0.11 0.00 0.19 -0.11 0.06 -0.12 0.07 -0.01 0.06 0.04 -0.07 0.06 0.11 0.01 -0.02 -0.01 -0.01 -0.03 -0.03 -0.04 -0.08 -0.07 0.09 0.01 0.04 0.01 -0.00 0.01 -0.02 -0.04 -0.04 0.01 0.02 0.01 -0.09 -0.12 -0.05 0.02 0.02 -0.09 -0.01 -0.00 0.00 -0.03 0.27 -0.10 -0.00 0.24 -0.04 -0.04 0.18 0.07 -0.13 0.03 0.08 0.18 -0.04 -0.08 0.00 0.00 0.01 -0.12 0.29 0.15 -0.31 -0.02 0.49 -0.18 0.13 0.18 0.04 0.02 0.00 -0.01 -0.09 -0.07 0.05 0.03 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.21 0.05 0.10 0.35 -0.04 -0.12 0.02 -0.01 -0.00 -0.10 0.07 0.14 0.05 0.08 -0.06 0.05 -0.10 -0.05 0.04 -0.02 -0.06 -0.01 -0.01 0.04 -0.03 0.03 0.00 -0.01 0.00 0.02 0.01 -0.00 -0.01 -0.02 0.00 0.09 -0.06 0.06 -0.04 0.06 -0.01 -0.02 -0.03 -0.00 0.02 -0.02 0.02 0.03 -0.07 -0.05 -0.02 -0.05 0.10 0.11 -0.10 0.08 0.12 0.03 -0.08 -0.04 0.01 -0.01 -0.03 -0.08 0.05 0.13 -0.02 -0.33 -0.10 -0.04 -0.31 -0.18 0.15 -0.12 -0.22 0.08 -0.05 -0.14 0.10 0.05 -0.02 -0.09 -0.38 -0.27 0.11 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.01 0.03 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.01 0.01 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 0.05 0.03 -0.01 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.16 -0.07 -0.00 -0.01 -0.01 -0.01 0.05 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.07 -0.04 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.19 0.85 0.44 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.04 -0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.03 -0.05 -0.02 -0.02 0.01 0.01 0.08 0.07 0.08 0.01 -0.02 -0.06 -0.00 0.03 0.01 -0.00 0.02 0.03 0.00 -0.01 0.00 0.00 0.00 0.01 -0.05 -0.00 0.01 0.04 -0.05 -0.11 -0.01 -0.00 0.01 0.01 -0.02 -0.01 0.00 0.01 -0.00 -0.03 -0.00 0.04 0.04 -0.01 -0.03 0.01 0.02 0.01 -0.22 -0.15 0.27 -0.04 0.15 -0.32 0.02 -0.07 -0.02 0.08 -0.10 -0.19 -0.39 0.23 0.51 -0.02 -0.01 0.00 -0.01 0.13 0.05 0.14 -0.13 -0.16 -0.09 0.10 0.22 0.01 0.02 0.01 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 0.01 0.01 0.02 0.06 0.02 0.00 -0.00 0.03 -0.08 -0.07 -0.11 0.00 0.00 0.07 0.00 -0.03 -0.01 -0.03 0.01 0.02 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.03 0.07 0.07 -0.02 -0.06 0.01 0.00 -0.01 -0.01 0.02 0.01 -0.00 -0.01 0.00 -0.01 0.03 0.01 0.02 -0.03 -0.06 -0.01 -0.02 -0.02 0.24 0.16 -0.32 0.07 -0.18 0.34 -0.02 0.09 0.03 0.24 -0.10 -0.28 -0.22 0.16 0.41 0.02 0.01 0.00 0.01 -0.13 -0.05 0.02 0.02 -0.12 -0.26 0.12 0.30 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.01 -0.03 -0.00 -0.05 0.03 -0.02 0.02 0.01 0.00 0.00 -0.05 0.02 0.05 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.07 -0.04 -0.08 0.06 -0.02 -0.07 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.02 -0.06 0.03 0.08 -0.00 -0.01 -0.01 0.07 0.06 -0.11 0.04 -0.10 0.09 0.02 -0.08 -0.04 -0.29 0.21 0.48 -0.23 0.15 0.36 0.00 -0.01 0.00 -0.03 0.07 0.03 0.09 -0.06 -0.19 0.25 -0.19 -0.42 -0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.03 0.01 0.01 -0.00 -0.01 -0.00 -0.01 0.03 0.02 -0.00 0.01 0.01 0.00 0.01 0.01 0.02 -0.12 -0.06 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 0.10 0.05 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 0.01 0.01 -0.04 -0.05 0.05 -0.00 0.04 -0.08 -0.14 0.65 0.31 -0.06 0.03 0.07 -0.04 0.02 0.05 -0.02 0.08 0.04 0.12 -0.54 -0.27 0.02 -0.02 -0.01 0.05 -0.02 -0.06 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 0.02 0.07 0.02 -0.02 -0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 -0.04 -0.10 -0.05 0.03 0.08 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.24 -0.16 -0.37 -0.14 0.08 0.18 0.00 0.00 -0.00 0.00 0.00 0.00 -0.33 0.21 0.49 0.28 -0.18 -0.43 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.16 -0.16 -0.07 0.19 0.06 -0.03 0.01 0.01 0.00 0.15 -0.04 -0.10 -0.17 0.07 0.16 -0.17 -0.10 0.03 -0.00 0.03 0.04 0.08 -0.06 0.15 0.01 0.09 -0.12 0.03 -0.02 -0.01 -0.05 -0.04 -0.03 0.05 0.11 -0.19 0.11 -0.07 0.16 -0.08 -0.03 0.01 -0.02 -0.01 0.01 0.00 0.04 -0.01 0.06 0.16 0.11 0.08 -0.36 -0.04 0.11 -0.05 -0.32 -0.02 -0.04 -0.21 -0.06 0.06 0.14 -0.12 0.01 0.01 -0.07 0.10 -0.26 -0.03 -0.11 0.28 0.05 -0.07 -0.02 0.01 0.05 -0.00 -0.03 0.07 0.04 0.04 0.06 0.03 -0.02 0.06 0.07 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.06 -0.10 -0.07 -0.02 -0.00 0.01 0.15 0.00 0.10 -0.01 0.00 0.02 0.03 0.01 -0.01 0.07 0.03 -0.02 -0.02 0.03 -0.04 -0.04 0.03 -0.08 -0.01 -0.04 0.07 0.26 -0.02 0.18 -0.23 -0.13 -0.08 -0.01 -0.04 0.08 -0.04 0.03 -0.07 0.04 0.01 -0.00 -0.09 -0.05 -0.04 -0.05 0.16 -0.11 0.06 0.10 0.06 -0.02 0.06 0.03 0.04 -0.12 0.02 0.03 -0.02 0.09 0.32 0.07 0.16 -0.36 0.03 -0.32 0.06 -0.04 0.11 0.02 0.06 -0.12 -0.23 0.12 -0.22 -0.17 0.14 -0.14 -0.04 0.02 0.03 0.05 0.14 0.10 -0.04 0.02 0.03 -0.01 0.01 -0.01 0.01 0.00 -0.00 0.17 0.26 0.16 -0.03 -0.03 -0.01 0.07 0.00 0.05 0.02 0.02 0.03 -0.02 -0.03 -0.04 -0.11 -0.02 0.04 0.00 0.02 -0.01 0.08 -0.07 0.16 0.01 0.05 -0.12 0.14 -0.02 0.10 -0.15 -0.09 -0.06 0.02 0.07 -0.12 0.06 -0.04 0.11 -0.08 -0.02 0.00 -0.05 -0.03 -0.02 -0.02 0.11 -0.06 -0.13 -0.25 -0.16 -0.05 -0.14 0.08 -0.05 0.14 -0.07 -0.07 0.08 -0.14 0.16 0.03 0.10 -0.23 0.00 -0.19 -0.15 0.07 -0.19 -0.04 -0.11 0.19 -0.10 0.03 -0.08 -0.07 0.10 -0.09 0.11 -0.05 -0.07 -0.12 -0.32 -0.22 0.11 -0.05 -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 -0.13 -0.05 -0.06 -0.01 0.04 -0.03 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.01 -0.03 0.03 -0.01 0.01 -0.02 -0.00 -0.00 0.01 0.02 -0.10 0.05 0.01 -0.09 0.04 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 0.00 0.14 0.08 0.06 -0.05 0.21 -0.12 0.00 0.00 0.00 0.01 0.04 -0.04 -0.02 0.09 0.01 0.01 -0.01 0.01 -0.09 -0.39 0.12 0.11 -0.24 0.20 0.03 -0.00 0.02 0.01 0.01 -0.02 0.45 -0.23 0.40 -0.26 0.13 -0.24 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 0.02 0.01 -0.00 -0.04 -0.07 -0.05 -0.08 -0.02 0.02 0.01 -0.01 0.01 -0.10 0.03 0.07 0.17 -0.01 -0.12 0.13 0.05 0.03 -0.03 -0.02 -0.04 0.17 -0.09 0.23 0.05 0.08 -0.17 0.02 -0.01 0.03 0.05 0.04 0.03 -0.06 -0.02 0.01 -0.07 -0.01 -0.00 -0.18 -0.04 0.02 0.03 0.03 0.00 -0.03 -0.01 -0.02 0.05 0.06 0.03 -0.13 0.47 0.07 0.05 -0.28 0.13 -0.07 0.13 -0.21 0.01 -0.16 0.00 0.09 0.01 0.02 -0.32 -0.02 -0.07 -0.24 -0.10 0.10 -0.03 0.10 -0.06 -0.14 -0.05 -0.07 -0.06 -0.01 0.03 0.06 0.17 0.12 -0.07 -0.00 0.00 0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.00 0.01 0.01 -0.00 0.01 -0.02 0.01 0.02 0.05 -0.01 -0.03 0.01 0.02 -0.03 -0.02 -0.01 -0.01 -0.04 -0.01 0.01 -0.07 -0.04 0.05 0.01 -0.01 0.01 0.02 0.02 0.01 -0.05 0.03 -0.08 0.06 -0.05 0.11 0.24 0.08 -0.06 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.01 0.01 0.00 -0.07 0.18 0.04 0.03 -0.11 0.02 -0.48 -0.05 -0.10 -0.01 -0.08 0.01 0.03 0.02 0.01 -0.61 0.03 -0.30 -0.10 -0.14 0.26 -0.03 0.06 -0.04 -0.06 -0.02 -0.03 -0.02 -0.01 0.00 0.01 0.04 0.03 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.04 0.02 -0.03 -0.04 -0.00 -0.01 0.03 -0.01 -0.01 0.04 0.01 -0.00 0.03 0.00 0.02 0.02 -0.01 0.02 -0.00 0.01 -0.01 -0.00 0.09 -0.04 -0.05 -0.10 0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.08 0.02 0.05 0.03 0.02 0.01 0.00 -0.00 0.06 -0.02 -0.07 -0.05 0.07 0.11 -0.08 0.01 -0.04 0.20 0.65 -0.15 -0.02 -0.15 0.05 -0.13 -0.01 -0.04 -0.07 -0.03 0.04 0.23 -0.37 0.32 0.25 0.12 0.11 -0.02 -0.02 0.00 0.01 0.05 0.04 -0.03 -0.02 -0.01 -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 0.01 -0.01 -0.01 -0.02 -0.01 0.02 -0.02 0.02 -0.05 -0.01 0.00 -0.00 0.08 -0.01 0.04 -0.07 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.03 0.06 0.08 0.02 -0.02 -0.04 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.52 -0.04 -0.16 0.00 0.02 0.00 0.00 -0.00 0.01 -0.09 -0.04 0.04 0.61 0.33 -0.41 0.01 -0.02 0.02 -0.01 -0.00 -0.00 0.02 0.02 0.01 -0.01 -0.03 -0.02 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 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 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.08 0.10 -0.01 0.02 0.01 0.01 -0.03 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.16 -0.40 -0.51 -0.07 0.17 -0.22 0.08 0.62 0.24 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.02 0.01 -0.02 -0.01 -0.01 -0.02 0.01 -0.02 0.00 -0.02 0.02 0.09 0.01 -0.00 0.06 -0.01 0.05 0.04 0.00 0.01 -0.00 0.01 -0.01 -0.03 -0.05 -0.00 -0.04 -0.00 -0.02 -0.03 -0.01 0.02 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.02 0.03 -0.03 0.05 0.02 0.02 0.04 -0.01 -0.01 0.22 -0.48 -0.14 -0.21 0.52 0.17 -0.14 -0.00 -0.07 -0.10 -0.22 0.04 -0.06 0.02 -0.05 -0.18 -0.02 -0.04 -0.05 -0.02 0.01 -0.15 0.17 -0.17 0.14 0.06 0.07 -0.11 -0.11 -0.03 0.04 0.17 0.10 -0.11 -0.03 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 0.05 0.06 0.02 -0.01 -0.01 0.03 -0.01 0.02 0.00 -0.02 0.03 0.01 -0.02 -0.02 -0.04 -0.01 0.00 -0.01 0.07 -0.04 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.02 -0.00 0.01 0.04 -0.01 0.02 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.03 0.02 -0.04 -0.03 -0.01 0.12 -0.04 -0.07 0.00 -0.09 0.03 0.01 -0.04 -0.00 0.02 0.00 0.02 -0.00 -0.00 -0.00 -0.01 0.07 -0.03 0.09 0.01 0.02 0.06 0.03 -0.03 0.16 -0.20 0.19 -0.24 -0.11 -0.11 -0.30 -0.28 -0.02 0.14 0.50 0.36 -0.35 -0.17 -0.15 -0.00 0.00 -0.00 0.00 0.00 0.00 0.03 -0.02 -0.03 -0.02 0.01 0.01 0.04 -0.03 0.04 0.00 -0.05 0.02 -0.02 0.00 0.03 0.08 0.01 -0.00 0.01 0.13 -0.06 0.03 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.02 -0.01 -0.01 0.08 -0.04 -0.03 -0.01 0.01 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.04 0.02 -0.05 -0.04 -0.02 -0.06 0.02 0.03 0.15 -0.44 -0.04 -0.05 0.09 0.07 -0.06 0.00 -0.03 -0.05 -0.08 0.01 -0.03 0.12 -0.07 -0.15 -0.02 -0.03 -0.09 -0.04 0.04 0.25 -0.33 0.31 -0.37 -0.18 -0.17 0.15 0.13 -0.00 -0.07 -0.24 -0.18 0.17 0.08 0.07 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 -0.02 0.01 -0.02 -0.05 0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.18 -0.08 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.02 0.01 -0.06 0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.05 -0.01 0.04 0.07 -0.00 0.00 -0.00 -0.00 0.01 -0.11 0.03 0.10 -0.32 0.02 0.01 0.00 0.01 -0.19 -0.41 0.05 0.27 -0.41 0.35 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.12 0.01 -0.08 0.39 0.21 0.16 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 0.01 0.01 -0.03 -0.09 0.02 -0.04 0.02 0.02 0.08 0.00 -0.03 -0.01 -0.02 0.05 0.06 0.02 0.02 -0.13 -0.06 0.07 0.02 0.01 -0.01 -0.02 -0.05 0.01 -0.04 0.07 -0.05 0.06 0.02 -0.02 0.00 -0.01 0.01 0.01 0.04 -0.08 -0.03 0.03 -0.04 0.07 0.03 0.03 -0.01 0.01 0.01 0.06 -0.05 -0.04 0.02 -0.10 0.06 -0.51 0.01 -0.22 0.03 0.08 -0.02 -0.02 0.04 -0.05 0.71 0.04 0.22 -0.04 -0.03 0.04 0.05 -0.05 0.05 -0.01 -0.01 -0.00 0.03 0.03 0.00 -0.01 -0.04 -0.03 0.03 0.02 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 0.18 -0.04 0.02 0.00 -0.00 -0.01 0.00 -0.00 0.07 -0.03 0.08 -0.10 -0.05 -0.04 -0.06 -0.02 0.02 0.01 0.02 -0.03 0.03 0.11 -0.02 0.07 -0.14 0.10 0.00 0.01 -0.02 0.00 0.01 -0.02 0.01 0.02 -0.03 0.06 -0.07 0.07 -0.14 -0.06 -0.06 -0.00 0.00 0.00 0.05 -0.23 -0.01 -0.11 0.29 0.02 -0.52 0.01 -0.23 -0.08 -0.22 0.03 0.01 -0.05 0.05 0.48 0.02 0.16 -0.13 -0.06 0.08 -0.07 0.08 -0.09 -0.00 0.00 -0.01 0.01 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 0.01 0.01 -0.01 -0.02 -0.02 -0.02 -0.06 0.01 0.01 0.02 0.02 -0.04 0.02 -0.03 0.10 -0.17 0.40 0.02 0.00 0.00 0.11 0.12 -0.19 -0.22 0.03 -0.14 -0.01 -0.04 0.01 -0.02 0.05 -0.03 -0.23 0.02 -0.13 0.16 0.12 -0.17 0.09 -0.12 0.27 -0.02 0.03 -0.02 0.05 0.02 0.02 0.01 -0.01 -0.01 -0.05 0.14 0.04 0.14 -0.33 -0.11 -0.33 0.01 -0.20 0.05 0.12 -0.02 0.03 -0.02 0.02 0.25 0.02 0.03 -0.13 -0.04 0.04 0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 0.04 0.03 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 0.00 -0.03 0.01 0.08 -0.17 -0.03 -0.07 0.03 -0.00 0.05 -0.00 0.00 -0.01 0.06 0.02 0.00 -0.00 0.01 0.02 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.02 -0.00 -0.01 0.02 0.01 0.01 0.00 -0.00 -0.00 -0.30 0.67 0.16 -0.21 0.53 0.07 -0.13 -0.01 -0.06 -0.03 -0.02 0.03 0.01 -0.03 0.05 0.06 -0.01 0.04 -0.11 -0.05 0.06 0.02 -0.04 0.03 0.01 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.05 -0.03 -0.01 0.05 0.05 0.01 0.02 -0.00 -0.04 -0.07 0.01 0.24 0.01 -0.09 -0.16 -0.04 0.03 0.01 0.03 0.01 -0.04 -0.01 0.00 -0.09 -0.00 -0.04 0.00 0.04 -0.01 -0.00 -0.02 0.00 0.02 0.03 -0.06 0.04 -0.00 0.02 0.03 -0.03 0.07 -0.01 -0.02 0.00 -0.02 -0.01 -0.01 -0.02 0.02 0.03 0.02 0.07 -0.02 -0.26 0.54 0.25 0.39 0.02 0.15 -0.09 -0.20 0.03 -0.07 0.05 -0.06 0.04 0.04 -0.06 0.32 0.15 -0.18 0.03 -0.07 0.05 0.04 0.01 0.02 0.05 0.05 -0.01 -0.03 -0.08 -0.06 0.06 0.02 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.03 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.00 0.07 0.00 0.04 0.01 0.00 -0.00 0.00 -0.00 0.00 0.02 0.07 -0.02 0.01 -0.03 0.02 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.01 -0.02 -0.04 -0.02 -0.02 0.00 -0.00 -0.00 -0.02 0.14 -0.01 0.07 -0.18 -0.02 -0.03 -0.00 -0.01 -0.15 -0.40 0.07 -0.33 0.43 -0.40 0.00 -0.00 0.01 -0.04 -0.02 0.02 0.15 -0.19 0.18 0.37 0.15 0.18 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.05 -0.02 0.00 -0.09 0.03 -0.09 0.00 0.00 0.00 0.18 0.03 0.02 -0.11 -0.06 0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.16 -0.06 0.05 0.18 0.04 -0.01 -0.05 0.06 -0.15 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.05 -0.01 -0.02 0.05 0.05 0.15 -0.06 0.19 -0.00 0.00 -0.00 0.01 -0.02 0.02 0.46 -0.06 0.30 -0.40 -0.30 0.45 -0.01 0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 -0.01 -0.00 -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 -0.01 -0.01 0.03 0.16 -0.05 -0.03 0.01 -0.03 -0.01 0.00 0.00 0.00 -0.00 0.00 0.18 0.00 0.11 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.03 0.03 -0.03 -0.09 -0.08 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.02 -0.04 0.08 -0.04 0.07 -0.00 -0.01 -0.01 -0.07 0.21 -0.00 0.09 -0.20 0.06 -0.02 -0.00 -0.01 -0.18 -0.37 0.04 0.01 -0.23 0.09 -0.02 -0.00 -0.01 -0.01 -0.00 0.00 -0.01 -0.11 0.04 -0.59 -0.33 -0.25 0.05 0.03 0.03 0.00 0.07 0.05 0.04 0.05 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 -0.01 0.01 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 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.07 -0.05 0.05 0.00 -0.03 -0.02 0.03 -0.05 0.00 -0.00 0.00 0.01 0.02 -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 0.03 0.02 0.01 0.36 0.26 0.15 0.00 0.47 0.47 0.43 0.33 0.10 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 -0.01 0.04 -0.04 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 -0.00 -0.00 -0.00 -0.00 -0.47 -0.25 0.01 0.17 -0.48 0.51 0.43 0.11 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 0.03 0.03 -0.07 -0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.57 -0.28 0.32 0.21 -0.05 0.66 0.03 -0.00 0.00 0.01 0.02 0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 0.01 0.01 -0.01 0.02 -0.01 0.01 0.03 0.01 0.02 0.02 0.01 -0.00 0.00 0.03 0.04 0.04 0.02 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 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.03 -0.04 -0.01 -0.01 0.00 0.00 0.01 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.19 0.08 0.66 0.02 -0.15 -0.12 -0.36 0.59 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.07 0.00 -0.03 -0.15 -0.06 0.07 -0.01 -0.01 -0.00 0.00 0.06 -0.11 0.10 -0.01 0.07 0.01 0.00 0.00 -0.00 0.01 -0.01 0.17 -0.01 0.09 0.07 0.06 -0.09 -0.13 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.03 -0.03 0.02 -0.01 0.05 0.07 -0.52 -0.02 -0.16 0.00 -0.01 0.01 0.03 -0.03 0.03 -0.54 -0.02 -0.17 -0.38 -0.18 0.22 0.02 -0.02 0.03 0.04 0.01 0.02 0.00 0.01 0.02 -0.00 -0.01 -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 0.00 -0.00 0.07 0.05 0.03 0.01 0.02 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.05 -0.11 0.01 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.08 -0.01 0.05 -0.05 0.07 -0.06 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.08 0.15 -0.12 -0.07 -0.11 0.00 -0.00 0.00 -0.00 0.05 -0.02 -0.02 -0.03 0.09 -0.07 0.03 0.00 0.01 0.04 -0.18 0.10 0.28 -0.39 0.34 0.03 0.00 0.01 0.02 0.01 -0.01 0.33 -0.30 0.35 0.35 0.05 0.21 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.02 -0.05 0.14 -0.32 0.00 0.00 0.00 -0.10 -0.12 0.20 0.13 -0.07 0.20 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.08 -0.20 0.11 0.16 -0.28 0.05 -0.18 0.39 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.37 -0.08 0.02 0.00 0.01 0.00 0.00 -0.00 0.00 0.20 0.10 -0.11 -0.41 -0.11 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 0.01 0.00 -0.11 -0.12 -0.02 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.23 -0.19 -0.07 0.01 0.00 -0.00 0.01 0.00 0.00 0.18 0.28 -0.00 0.09 0.05 0.03 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.15 -0.09 -0.06 0.26 0.12 0.12 -0.00 0.00 0.00 0.01 -0.13 0.01 -0.05 0.16 -0.03 -0.01 0.00 -0.01 -0.08 -0.48 0.14 0.06 0.09 0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.05 -0.23 0.07 -0.42 -0.19 -0.20 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.06 0.00 -0.02 -0.25 -0.06 0.02 0.01 0.00 0.00 0.25 0.10 -0.10 0.37 0.04 0.07 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.29 -0.03 -0.06 -0.27 -0.09 0.07 0.14 0.01 0.03 0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.02 0.03 -0.46 0.04 -0.25 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.30 -0.02 0.17 0.14 0.15 -0.25 -0.00 0.01 -0.01 0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.05 -0.12 0.08 -0.01 0.02 -0.02 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.12 -0.16 0.14 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.24 -0.11 -0.17 0.22 -0.20 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.15 -0.20 0.18 -0.13 0.05 -0.10 0.00 0.00 0.00 -0.03 0.11 -0.01 0.03 -0.05 0.01 0.01 -0.00 0.00 -0.21 -0.28 -0.02 0.25 -0.39 0.31 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.19 0.17 -0.20 0.15 0.17 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 0.01 0.01 -0.22 -0.46 -0.31 -0.00 -0.00 0.00 -0.00 -0.03 -0.04 0.27 0.58 0.40 -0.04 -0.02 -0.02 -0.00 -0.02 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 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 0.12 -0.14 -0.08 -0.05 0.13 0.08 0.00 -0.02 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.03 -0.02 0.03 0.04 0.02 -0.01 -0.03 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.03 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 -0.33 0.53 -0.19 0.39 0.04 -0.08 -0.08 -0.13 0.62 0.00 -0.00 -0.00 0.00 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 -0.07 -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 0.49 0.05 0.79 -0.32 -0.14 0.06 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.37 -0.57 0.19 0.01 0.01 -0.02 -0.10 -0.13 0.69 -0.00 -0.00 0.00 -0.00 -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 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.09 0.00 0.03 0.03 0.00 0.06 0.17 0.08 -0.04 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 0.13 -0.22 0.08 0.87 0.10 -0.19 0.02 0.06 -0.27 0.00 -0.00 0.00 -0.00 -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 -0.01 -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 0.02 -0.00 -0.01 0.17 0.01 0.28 0.82 0.37 -0.17 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -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 -0.03 0.04 -0.02 -0.18 -0.02 0.04 -0.00 -0.01 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 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 -0.06 -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 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.04 0.02 -0.01 0.00 0.00 -0.00 0.03 -0.01 0.02 0.69 0.67 0.18 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.02 0.14 -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 -0.00 -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 0.02 0.02 0.00 0.01 -0.07 0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.16 -0.04 0.12 -0.11 -0.11 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.24 -0.27 -0.05 -0.13 0.78 -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 -0.06 0.01 -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 0.02 0.01 0.01 -0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.72 -0.16 0.53 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.18 -0.19 -0.04 0.05 -0.27 0.15 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.04 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.30 -0.45 0.80 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.17 0.06 -0.19 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 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 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.06 -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 0.28 -0.07 0.21 -0.03 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.59 0.65 0.12 -0.04 0.24 -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 0.01 0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.03 -0.05 0.02 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 -0.11 0.19 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.11 -0.18 0.30 0.59 -0.20 0.64 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -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 0.02 0.04 -0.07 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.05 -0.09 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.28 -0.45 0.76 -0.23 0.08 -0.25 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 17 17 8 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 1 298.150 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 17 17 8 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 34.96885 34.96885 15.99491 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 294.03267 0.99975 0.02194 0.00418 -0.02196 0.99975 0.00442 -0.00408 -0.00451 0.99998 asymmetric 1 0.01976 0.01094 0.00860 0.41171 0.22799 0.17912 609830.8 17.44 49.89 59.03 69.85 88.27 123.88 146.61 214.35 244.87 257.54 278.73 297.69 356.95 419.30 462.53 482.88 568.25 575.49 586.02 600.85 643.55 687.18 724.45 762.67 796.04 842.21 921.66 969.26 1003.86 1046.45 1053.64 1072.80 1156.69 1194.77 1202.84 1234.78 1270.87 1273.34 1367.39 1379.51 1405.38 1411.97 1458.12 1495.48 1501.83 1506.36 1529.71 1579.22 1599.37 1638.20 1682.57 1687.87 1706.95 1741.98 1749.08 1782.81 1844.46 1854.00 1869.08 1895.97 1924.98 1977.87 2020.45 2095.41 2103.10 2110.26 2123.08 2138.82 2160.35 2168.42 2284.50 2322.80 2332.66 2344.42 2779.34 4353.67 4401.91 4458.68 4513.75 4515.48 4546.32 4561.28 4573.50 4586.02 4602.61 4623.06 4624.07 0.232272 0.249737 0.250681 0.183496 -1645.826279 -1645.808815 -1645.807870 -1645.875055 156.712 64.412 141.403 0.000 0.000 0.000 0.889 2.981 42.933 0.889 2.981 34.213 154.935 58.451 64.257 1 0.593 1.987 7.629 2 0.594 1.983 5.542 3 0.594 1.981 5.209 4 0.595 1.978 4.876 5 0.597 1.973 4.413 6 0.601 1.959 3.747 7 0.604 1.948 3.418 8 0.618 1.904 2.685 9 0.625 1.879 2.433 10 0.629 1.868 2.339 11 0.635 1.849 2.192 12 0.641 1.830 2.071 13 0.662 1.766 1.744 14 0.687 1.690 1.466 15 0.707 1.632 1.303 16 0.717 1.604 1.233 17 0.762 1.481 0.981 18 0.766 1.470 0.963 19 0.772 1.454 0.936 20 0.781 1.432 0.900 21 0.806 1.367 0.804 22 0.834 1.300 0.717 23 0.859 1.242 0.649 24 0.885 1.183 0.587 25 0.909 1.133 0.537 26 0.942 1.063 0.476 0.395929e-84 -84.402383 -194.343668 0.272494e+23 22.435357 51.659318 0.298487e-99 -99.525075 -229.164955 1 0.170948e+02 1.232864 2.838774 2 0.596969e+01 0.775952 1.786695 3 0.504234e+01 0.702632 1.617870 4 0.425864e+01 0.629271 1.448949 5 0.336528e+01 0.527021 1.213511 6 0.238957e+01 0.378319 0.871112 7 0.201334e+01 0.303916 0.699793 8 0.136142e+01 0.133991 0.308525 9 0.118404e+01 0.073367 0.168934 10 0.112244e+01 0.050165 0.115509 11 0.103170e+01 0.013554 0.031210 12 0.961123e+00 -0.017221 -0.039653 13 0.787384e+00 -0.103813 -0.239039 14 0.655676e+00 -0.183310 -0.422088 15 0.584237e+00 -0.233411 -0.537449 16 0.554784e+00 -0.255876 -0.589176 17 0.452949e+00 -0.343951 -0.791976 18 0.445613e+00 -0.351042 -0.808303 19 0.435244e+00 -0.361268 -0.831849 20 0.421230e+00 -0.375480 -0.864575 21 0.384230e+00 -0.415408 -0.956513 22 0.350884e+00 -0.454837 -1.047300 23 0.325390e+00 -0.487596 -1.122730 24 0.301682e+00 -0.520450 -1.198381 25 0.282749e+00 -0.548599 -1.263196 26 0.258920e+00 -0.586834 -1.351234 0.205430e+08 7.312664 16.838032 1 0.176021e+02 1.245565 2.868018 2 0.649059e+01 0.812284 1.870354 3 0.556707e+01 0.745627 1.716869 4 0.478789e+01 0.680144 1.566090 5 0.390222e+01 0.591312 1.361546 6 0.294132e+01 0.468542 1.078857 7 0.257449e+01 0.410692 0.945652 8 0.195033e+01 0.290108 0.667997 9 0.178528e+01 0.251707 0.579578 10 0.172877e+01 0.237738 0.547412 11 0.164648e+01 0.216556 0.498638 12 0.158340e+01 0.199591 0.459575 13 0.143272e+01 0.156163 0.359578 14 0.132457e+01 0.122074 0.281086 15 0.126898e+01 0.103455 0.238215 16 0.124685e+01 0.095814 0.220621 17 0.117466e+01 0.069911 0.160976 18 0.116975e+01 0.068095 0.156794 19 0.116290e+01 0.065543 0.150917 20 0.115379e+01 0.062125 0.143048 21 0.113058e+01 0.053302 0.122732 22 0.111084e+01 0.045650 0.105112 23 0.109656e+01 0.040031 0.092174 24 0.108396e+01 0.035014 0.080623 25 0.107441e+01 0.031170 0.071772 26 0.106306e+01 0.026559 0.061154 0.100000e+01 0.000000 0.000000 0.198174e+09 8.297047 19.104657 0.669338e+07 6.825645 15.716629 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0585517 3.872E-9 2.009E-6 0.2322723 0.2497372 -1645.8088145 -1645.8078703 -1645.8750554 0.3421462,-4.2342641,3.8921179,-11.8122725,1.887457,2.5299066 C01 [X(C14H12Cl2N2O1)] -0.2661921 -0.4851399 1.9616967 -0.2433088 -0.1627268 0.2668136 -0.1550855 -0.2059558 0.3160753 0.308737 0.3128094 -0.8182514 -1.1849219 -0.1790462 0.0929065 -0.1577463 -0.1203632 0.0325178 0.0482038 0.0281889 -0.1462721 -2.1156666 0.826308 0.6214884 -0.2019562 -0.4955178 -0.0429757 0.1613098 -0.148263 -0.5170023 1.0804878 -0.5572271 -0.4181619 0.4441965 -0.6677863 -0.2123156 -0.0038124 -0.2719701 -0.2316385 -0.5452035 -0.0585462 0.1353264 -0.0469427 -0.5160545 0.090418 0.1113079 0.1332114 -0.5711539 -0.118568 0.0042199 0.0467274 0.1296649 -0.2063316 -0.0738519 0.0393649 -0.0971036 0.1549451 0.631968 0.2627338 0.0192716 0.0966125 0.6135898 0.2781175 -0.053685 0.4589275 0.1100861 0.0201384 -0.052141 0.0290812 -0.0648026 -0.1579 0.0596113 0.0858256 0.0252311 -0.2919212 -0.285188 -0.0771828 0.0217543 -0.1463643 0.3810782 -0.1316498 0.2657453 -0.3384338 -0.1287437 0.391417 0.2666087 -0.4390689 0.1902299 0.1979681 -0.4990023 -0.2845376 -0.4948941 1.0846033 0.0299245 0.0822312 -0.0226433 0.0347635 -0.109917 -0.0692143 -0.1083934 -0.077468 0.0840803 0.1672268 -0.0490448 -0.1119633 -0.0746346 0.0509049 -0.1136545 -0.0792261 -0.1362551 0.0698018 0.3758222 -0.1820426 -0.0530838 0.0986719 0.0372766 -0.147818 -0.3632536 0.0714271 0.2032377 -0.52747 -0.1363902 0.238157 -0.1323699 -0.15857 0.1066094 0.1596298 0.109705 -0.2882267 -0.4571267 -0.0228834 -0.080055 -0.0143267 -0.1312241 -0.0308362 -0.0340758 -0.0349043 -0.1171873 1.6466756 0.2430183 -0.0711601 0.254584 0.0453729 -0.1124845 -0.0894113 -0.1089403 0.2740643 0.0105804 -0.152121 0.0398577 0.0086858 -0.2699702 0.0994384 -0.1156243 0.2334747 -0.2489802 0.1705315 0.1233517 -0.2204838 -0.1585719 0.223743 -0.1376898 0.0261191 -0.3125783 0.2673568 0.6389277 -0.3366005 -0.2143358 -0.511483 0.786007 0.2593079 -0.3573375 0.2785509 0.6277986 0.0990546 -0.0181256 0.0793319 0.0616737 0.0259746 0.0058099 0.0716157 0.0252164 -0.0485834 -0.0697164 -0.0229132 -0.0511764 -0.0795922 0.033741 0.0208853 -0.030903 0.0300125 0.1003635 0.0485844 0.0026428 -0.0670347 0.0044642 0.1696158 0.0406842 -0.0656198 0.0431785 0.0338028 0.0754884 -0.0360272 0.0839221 -0.0328517 0.1077938 0.0812923 0.0958112 0.0690742 0.0334482 -0.0569134 0.1104256 0.033718 0.0984069 0.0675359 0.0049702 0.0567806 -0.0038866 0.1072072 0.0954969 -0.0006286 -0.0267797 -0.0028064 0.1898176 0.0373801 -0.0327745 0.0341273 0.0925449 0.0791302 -0.0348205 0.0671458 -0.0350473 0.1745766 0.059304 0.0503189 0.0575697 0.0571508 -0.0269717 0.1169204 0.0456187 0.1016235 0.0948381 0.0080344 0.0516592 0.015912 0.1402603 0.0821296 0.064977 -0.0106783 0.0903653 -0.0344487 0.1061767 -0.0330074 0.1227268 0.0630613 0.0753014 -0.0352063 0.0488307 0.1188226 -0.185365 0.0176323 0.0637038 0.1059825 -0.0059531 -0.1347112 -0.0096473 0.0272261 -0.0330857 0.0374321 -0.0441047 0.0206054 -0.0545021 0.09027 0.0468807 0.0198839 -0.1105526 0.1149016 0.0221385 -0.0086677 0.0349236 -0.0761264 -0.1801693 356.0891495|-15.1151037|256.4873399|-33.4404577|-39.989452|279.3326892 -0.000000502 0.000000620 -0.000000810 -0.000002147 0.000003039 0.000002440 -0.000008745 -0.000002091 0.000003366 0.000002737 0.000002598 -0.000001059 0.000001858 -0.000001307 -0.000002053 -0.000000596 -0.000000725 -0.000000887 0.000000949 -0.000001497 -0.000001461 0.000000074 0.000000185 0.000000206 -0.000000068 -0.000000506 -0.000000457 -0.000003017 -0.000001978 0.000004378 -0.000001121 0.000001030 0.000000371 0.000001984 0.000001990 -0.000000735 0.000001956 0.000000244 0.000000748 -0.000000479 0.000001962 -0.000000274 -0.000001587 0.000002220 0.000001300 0.000003652 0.000002358 0.000002606 0.000003106 0.000000616 -0.000000778 -0.000000140 -0.000001218 -0.000000524 0.000001294 -0.000005142 -0.000004054 0.000001445 -0.000000145 0.000000109 0.000000842 -0.000001123 -0.000001988 -0.000000250 0.000001033 0.000000641 0.000001818 0.000001005 -0.000000289 0.000000058 -0.000001482 -0.000002052 -0.000001023 0.000001858 0.000001928 -0.000000341 0.000002349 0.000001546 0.000002256 0.000001008 -0.000000479 0.000002755 -0.000000105 -0.000000404 -0.000001891 -0.000001539 0.000000046 -0.000002076 -0.000002580 -0.000001903 -0.000002800 -0.000002677 0.000000519 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF16/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrifenox_E CONF16 water 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 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1628.1793996805 31 31 31 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 -0.0349899291 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.406320 0.000000 4.338653 8.102294 0.000000 3.378072 6.734103 1.404608 0.000000 4.038813 8.308648 5.036217 5.054914 0.000000 3.965006 6.821399 2.745065 2.501901 3.782528 0.000000 3.116422 6.040660 2.241056 1.278749 4.456824 1.513817 0.000000 2.750763 4.549866 3.619998 2.351955 5.030384 2.562757 1.492092 0.000000 3.555112 6.869365 3.709159 3.454997 2.417077 1.514131 2.474852 3.103196 0.000000 1.760553 4.008038 4.429302 3.155378 4.905180 3.538746 2.538861 1.398651 3.540585 0.000000 4.033463 4.013866 4.543811 3.336036 6.136969 3.253150 2.494436 1.399026 3.987410 2.396100 0.000000 3.771315 6.189394 4.973127 4.462278 2.797853 2.544802 3.314152 3.341526 1.394892 3.515006 3.976829 0.000000 3.691916 7.891998 3.808711 3.884360 1.339160 2.524909 3.282267 4.097837 1.396746 4.284654 5.188787 2.388416 0.000000 2.702132 2.718123 5.774694 4.448413 5.918621 4.736338 3.820096 2.439517 4.656156 1.392573 2.787585 4.279627 5.467737 0.000000 4.542426 2.727580 5.859984 4.575453 6.986804 4.521560 3.786383 2.435276 5.007949 2.782717 1.389702 4.671840 6.210175 2.429708 0.000000 3.993655 1.761782 6.355622 5.002328 6.870362 5.112550 4.279003 2.788091 5.266114 2.387163 2.389444 4.783663 6.305840 1.388876 1.390730 0.000000 4.091408 6.696244 5.988306 5.529471 2.405692 3.807718 4.493297 4.439832 2.401440 4.238320 5.160900 1.391598 2.718573 4.824558 5.663978 5.495527 0.000000 4.192540 7.748174 5.968118 5.734885 1.342391 4.247951 4.920421 5.140356 2.736715 4.853328 6.096294 2.393954 2.289038 5.606372 6.725940 6.489856 1.391185 0.000000 5.076076 8.934671 1.435029 2.319337 6.120843 4.175845 3.477227 4.668919 5.077941 5.332714 5.568550 6.335562 5.001587 6.620320 6.809655 7.242679 7.276727 7.138517 0.000000 4.673553 6.580975 3.570536 3.213574 4.537517 1.093309 2.121312 2.743558 2.145978 3.877169 2.940215 2.686115 3.382930 4.867662 4.147436 4.952487 4.058337 4.772900 4.968227 0.000000 4.683805 7.859495 2.330491 2.669050 4.016708 1.088058 2.149220 3.475941 2.155252 4.470566 4.151973 3.386615 2.692163 5.733878 5.482990 6.132817 4.530440 4.735562 3.722160 1.770492 0.000000 4.892876 4.868932 4.461993 3.459787 6.541763 3.183188 2.674727 2.143857 4.217359 3.377973 1.083731 4.354668 5.467669 3.871277 2.141607 3.373196 5.660489 6.594663 5.500048 2.635558 3.913511 0.000000 4.193513 5.528551 5.354630 4.680214 3.882273 2.764667 3.424787 3.141165 2.154632 3.463069 3.395645 1.084429 3.380470 4.000770 3.942501 4.198708 2.158014 3.386253 6.734273 2.497839 3.723877 3.730230 0.000000 4.063111 8.575956 3.196724 3.626701 2.065712 2.718802 3.357307 4.460164 2.149825 4.767003 5.601224 3.376870 1.085902 6.062721 6.745481 6.918679 3.804234 3.260131 4.253365 3.707678 2.491816 5.780936 4.286472 0.000000 2.828703 2.862241 6.516953 5.229595 6.173767 5.583882 4.692483 3.417998 5.296251 2.155537 3.868949 4.837110 5.930727 1.081402 3.410292 2.155962 5.105649 5.770539 7.281781 5.803096 6.564687 4.952611 4.675201 6.555977 0.000000 5.624174 2.872743 6.653549 5.422527 7.913307 5.264844 4.647521 3.415199 5.843188 3.864608 2.153513 5.448519 7.114085 3.408685 1.081894 2.155252 6.460685 7.605346 7.586649 4.715689 6.179095 2.475086 4.593564 7.651840 4.302853 0.000000 4.706864 6.513472 6.979172 6.412800 3.373285 4.700103 5.322175 5.029462 3.394203 4.705316 5.573365 2.161030 3.801137 5.000696 5.837483 5.557156 1.083332 2.150107 8.271627 4.786373 5.491960 6.124205 2.507012 4.886449 5.171043 6.548397 0.000000 4.863461 8.339272 6.948701 6.727452 2.067597 5.331767 5.958791 6.105507 3.821385 5.667657 7.061109 3.383738 3.258554 6.289944 7.586935 7.221701 2.153037 1.084970 8.054172 5.846323 5.793285 7.612022 4.294840 4.126253 6.296589 8.462832 2.482689 0.000000 5.603341 8.875673 2.090560 2.602029 7.034276 4.643607 3.790838 4.820763 5.737145 5.590669 5.505149 6.919675 5.862060 6.775190 6.698626 7.236500 7.965538 7.969353 1.093302 5.265050 4.259239 5.337357 7.171557 5.198759 7.496211 7.374426 8.914786 8.921145 0.000000 5.908219 9.940355 2.018043 3.232130 6.344105 4.643782 4.250153 5.567675 5.495510 6.266935 6.455232 6.836122 5.253380 7.593490 7.747355 8.224973 7.732751 7.474214 1.090193 5.441561 3.964120 6.298588 7.309313 4.354765 8.251168 8.503281 8.771124 8.361976 1.787015 0.000000 4.652962 8.858574 2.089650 2.595173 6.054294 4.654682 3.791985 4.805669 5.318520 5.188257 5.856487 6.515620 5.089618 6.439283 6.991629 7.220584 7.314214 7.070192 1.093207 5.543685 4.354600 5.978655 6.990551 4.366664 6.962277 7.850671 8.292250 7.905796 1.792650 1.787069 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117059 0.2279943 0.1791160 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= 506 RedAO= T EigKep= 1.13D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.23D-07 NBFU= 504 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= 520 519 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05855173278 -1646.05855173 1 1.640796895829e+03 -7.132409520795e+03 2.217402078315e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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. PT644.500S Mon Nov 22 17:45:19 2021 GINC-BELVIS10 PAULAPLA 22-Nov-2021 0 Wavefunction pyrifenox_E CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0585517 RMSD=3.431e-09 Dipole=-0.2661924,-0.4851391,1.9616963 Quadrupole=0.342144,-4.2342601,3.892116,-11.8122708,1.8874563,2.5299041 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.1929436651 0.0699161417 -2.0781998321 0 -4.5195237903 -1.5419764404 0.7344149194 0 3.5197443312 -1.1556984143 -0.1973159783 0 2.1501496542 -1.4673143158 -0.1918783276 0 1.8118566721 3.4699141008 -1.2221645948 0 1.943005351 0.5862399592 1.2221643046 0 1.4469813038 -0.6342867808 0.4765659263 0 -0.0233258303 -0.8876624399 0.4949244594 0 1.4560172193 1.8400376259 0.5268758559 0 -0.8565957637 -0.5971187509 -0.5901881082 0 -0.6190549418 -1.3687613992 1.6657894765 0 0.2287921835 2.4268870172 0.8355000049 0 2.2008883906 2.4035281487 -0.511653735 0 -2.2338861616 -0.7946712799 -0.5327036013 0 -1.9896843678 -1.5808711718 1.7532830142 0 -2.778319171 -1.2885784829 0.6456956381 0 -0.1950837912 3.5314902084 0.1028832368 0 0.6240456862 4.0135510617 -0.9130104301 0 4.2336204922 -2.145003475 -0.9529386201 0 1.5378879873 0.5460098819 2.2368499529 0 3.029301151 0.5759767012 1.2832086806 0 0.008751393 -1.5814122701 2.5231765526 0 -0.3861889569 2.0186995784 1.6299607279 0 3.1578901875 1.9664692016 -0.7805606645 0 -2.8609725993 -0.5617597444 -1.382376542 0 -2.4329118102 -1.9616125394 2.6638212496 0 -1.1432999195 4.012082819 0.3115093538 0 0.3182201437 4.8719766721 -1.5018542215 0 4.1245852676 -3.1338889751 -0.4995889342 0 5.2781599665 -1.8347880507 -0.9179481225 0 3.8867706854 -2.1657291778 -1.9894559966 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF16/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 pyrifenox_E CONF16 water 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 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1628.1793996805 31 31 31 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 -0.0349899291 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.406320 0.000000 4.338653 8.102294 0.000000 3.378072 6.734103 1.404608 0.000000 4.038813 8.308648 5.036217 5.054914 0.000000 3.965006 6.821399 2.745065 2.501901 3.782528 0.000000 3.116422 6.040660 2.241056 1.278749 4.456824 1.513817 0.000000 2.750763 4.549866 3.619998 2.351955 5.030384 2.562757 1.492092 0.000000 3.555112 6.869365 3.709159 3.454997 2.417077 1.514131 2.474852 3.103196 0.000000 1.760553 4.008038 4.429302 3.155378 4.905180 3.538746 2.538861 1.398651 3.540585 0.000000 4.033463 4.013866 4.543811 3.336036 6.136969 3.253150 2.494436 1.399026 3.987410 2.396100 0.000000 3.771315 6.189394 4.973127 4.462278 2.797853 2.544802 3.314152 3.341526 1.394892 3.515006 3.976829 0.000000 3.691916 7.891998 3.808711 3.884360 1.339160 2.524909 3.282267 4.097837 1.396746 4.284654 5.188787 2.388416 0.000000 2.702132 2.718123 5.774694 4.448413 5.918621 4.736338 3.820096 2.439517 4.656156 1.392573 2.787585 4.279627 5.467737 0.000000 4.542426 2.727580 5.859984 4.575453 6.986804 4.521560 3.786383 2.435276 5.007949 2.782717 1.389702 4.671840 6.210175 2.429708 0.000000 3.993655 1.761782 6.355622 5.002328 6.870362 5.112550 4.279003 2.788091 5.266114 2.387163 2.389444 4.783663 6.305840 1.388876 1.390730 0.000000 4.091408 6.696244 5.988306 5.529471 2.405692 3.807718 4.493297 4.439832 2.401440 4.238320 5.160900 1.391598 2.718573 4.824558 5.663978 5.495527 0.000000 4.192540 7.748174 5.968118 5.734885 1.342391 4.247951 4.920421 5.140356 2.736715 4.853328 6.096294 2.393954 2.289038 5.606372 6.725940 6.489856 1.391185 0.000000 5.076076 8.934671 1.435029 2.319337 6.120843 4.175845 3.477227 4.668919 5.077941 5.332714 5.568550 6.335562 5.001587 6.620320 6.809655 7.242679 7.276727 7.138517 0.000000 4.673553 6.580975 3.570536 3.213574 4.537517 1.093309 2.121312 2.743558 2.145978 3.877169 2.940215 2.686115 3.382930 4.867662 4.147436 4.952487 4.058337 4.772900 4.968227 0.000000 4.683805 7.859495 2.330491 2.669050 4.016708 1.088058 2.149220 3.475941 2.155252 4.470566 4.151973 3.386615 2.692163 5.733878 5.482990 6.132817 4.530440 4.735562 3.722160 1.770492 0.000000 4.892876 4.868932 4.461993 3.459787 6.541763 3.183188 2.674727 2.143857 4.217359 3.377973 1.083731 4.354668 5.467669 3.871277 2.141607 3.373196 5.660489 6.594663 5.500048 2.635558 3.913511 0.000000 4.193513 5.528551 5.354630 4.680214 3.882273 2.764667 3.424787 3.141165 2.154632 3.463069 3.395645 1.084429 3.380470 4.000770 3.942501 4.198708 2.158014 3.386253 6.734273 2.497839 3.723877 3.730230 0.000000 4.063111 8.575956 3.196724 3.626701 2.065712 2.718802 3.357307 4.460164 2.149825 4.767003 5.601224 3.376870 1.085902 6.062721 6.745481 6.918679 3.804234 3.260131 4.253365 3.707678 2.491816 5.780936 4.286472 0.000000 2.828703 2.862241 6.516953 5.229595 6.173767 5.583882 4.692483 3.417998 5.296251 2.155537 3.868949 4.837110 5.930727 1.081402 3.410292 2.155962 5.105649 5.770539 7.281781 5.803096 6.564687 4.952611 4.675201 6.555977 0.000000 5.624174 2.872743 6.653549 5.422527 7.913307 5.264844 4.647521 3.415199 5.843188 3.864608 2.153513 5.448519 7.114085 3.408685 1.081894 2.155252 6.460685 7.605346 7.586649 4.715689 6.179095 2.475086 4.593564 7.651840 4.302853 0.000000 4.706864 6.513472 6.979172 6.412800 3.373285 4.700103 5.322175 5.029462 3.394203 4.705316 5.573365 2.161030 3.801137 5.000696 5.837483 5.557156 1.083332 2.150107 8.271627 4.786373 5.491960 6.124205 2.507012 4.886449 5.171043 6.548397 0.000000 4.863461 8.339272 6.948701 6.727452 2.067597 5.331767 5.958791 6.105507 3.821385 5.667657 7.061109 3.383738 3.258554 6.289944 7.586935 7.221701 2.153037 1.084970 8.054172 5.846323 5.793285 7.612022 4.294840 4.126253 6.296589 8.462832 2.482689 0.000000 5.603341 8.875673 2.090560 2.602029 7.034276 4.643607 3.790838 4.820763 5.737145 5.590669 5.505149 6.919675 5.862060 6.775190 6.698626 7.236500 7.965538 7.969353 1.093302 5.265050 4.259239 5.337357 7.171557 5.198759 7.496211 7.374426 8.914786 8.921145 0.000000 5.908219 9.940355 2.018043 3.232130 6.344105 4.643782 4.250153 5.567675 5.495510 6.266935 6.455232 6.836122 5.253380 7.593490 7.747355 8.224973 7.732751 7.474214 1.090193 5.441561 3.964120 6.298588 7.309313 4.354765 8.251168 8.503281 8.771124 8.361976 1.787015 0.000000 4.652962 8.858574 2.089650 2.595173 6.054294 4.654682 3.791985 4.805669 5.318520 5.188257 5.856487 6.515620 5.089618 6.439283 6.991629 7.220584 7.314214 7.070192 1.093207 5.543685 4.354600 5.978655 6.990551 4.366664 6.962277 7.850671 8.292250 7.905796 1.792650 1.787069 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117059 0.2279943 0.1791160 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= 506 RedAO= T EigKep= 1.13D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.23D-07 NBFU= 504 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= 520 519 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05855173278 -1646.05855173298 -0.000000000200 -1646.05855173 2 1.640796895759e+03 -7.132409521410e+03 2.217402079000e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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 4.8919 253.45 0.0361 0.000 72 77 -0.14097 72 79 -0.15350 73 77 0.10927 73 78 0.13078 73 79 0.11256 74 77 0.20088 76 77 0.48104 76 78 0.21204 76 79 -0.23367 -1645.87877885 2 Singlet-A 4.9180 252.10 0.0308 0.000 72 78 0.13741 73 78 0.45406 74 78 -0.29981 76 77 -0.17647 76 78 0.28825 76 79 0.13473 3 Singlet-A 4.9941 248.26 0.0669 0.000 74 77 -0.24428 74 78 -0.10921 75 77 -0.27662 76 77 0.43233 76 78 -0.16518 76 79 0.29900 4 Singlet-A 5.0712 244.49 0.0676 0.000 73 78 -0.20975 74 77 -0.16496 74 78 0.22327 75 78 -0.14625 76 78 0.53937 76 79 0.14750 5 Singlet-A 5.2066 238.13 0.0294 0.000 73 80 0.19195 74 77 -0.29431 75 77 0.49125 75 78 -0.23202 6 Singlet-A 5.2370 236.74 0.0213 0.000 72 80 0.10286 73 77 0.28795 73 80 0.33295 74 77 -0.13065 74 80 -0.24297 75 77 -0.20522 75 78 0.22327 76 79 -0.18977 76 80 0.16915 7 Singlet-A 5.2771 234.95 0.0384 0.000 71 77 -0.10569 71 80 -0.11859 72 77 -0.12864 73 78 -0.10097 74 77 -0.20139 75 77 0.18949 75 78 0.52721 76 79 0.10241 76 80 -0.14495 8 Singlet-A 5.3380 232.27 0.0213 0.000 72 79 -0.18582 73 77 0.16218 73 80 0.11765 74 77 0.25974 75 79 -0.26801 76 79 0.47285 76 80 0.10400 9 Singlet-A 5.4190 228.80 0.0079 0.000 72 77 -0.15270 72 78 0.13148 73 78 0.31423 74 77 -0.17543 74 78 0.43597 75 79 -0.11368 76 78 -0.13525 76 80 -0.23403 10 Singlet-A 5.4676 226.76 0.0605 0.000 72 77 0.21495 73 77 -0.21602 73 78 0.19265 74 78 0.31842 74 79 0.12262 75 77 0.14283 75 78 0.15529 75 79 0.14801 76 80 0.38722 PT22793.400S Mon Nov 22 18:01:15 2021 GINC-BELVIS10 PAULAPLA 22-Nov-2021 0 Electronic spectrum pyrifenox_E CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0585517 RMSD=1.743e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.1929436651 0.0699161417 -2.0781998321 0 -4.5195237903 -1.5419764404 0.7344149194 0 3.5197443312 -1.1556984143 -0.1973159783 0 2.1501496542 -1.4673143158 -0.1918783276 0 1.8118566721 3.4699141008 -1.2221645948 0 1.943005351 0.5862399592 1.2221643046 0 1.4469813038 -0.6342867808 0.4765659263 0 -0.0233258303 -0.8876624399 0.4949244594 0 1.4560172193 1.8400376259 0.5268758559 0 -0.8565957637 -0.5971187509 -0.5901881082 0 -0.6190549418 -1.3687613992 1.6657894765 0 0.2287921835 2.4268870172 0.8355000049 0 2.2008883906 2.4035281487 -0.511653735 0 -2.2338861616 -0.7946712799 -0.5327036013 0 -1.9896843678 -1.5808711718 1.7532830142 0 -2.778319171 -1.2885784829 0.6456956381 0 -0.1950837912 3.5314902084 0.1028832368 0 0.6240456862 4.0135510617 -0.9130104301 0 4.2336204922 -2.145003475 -0.9529386201 0 1.5378879873 0.5460098819 2.2368499529 0 3.029301151 0.5759767012 1.2832086806 0 0.008751393 -1.5814122701 2.5231765526 0 -0.3861889569 2.0186995784 1.6299607279 0 3.1578901875 1.9664692016 -0.7805606645 0 -2.8609725993 -0.5617597444 -1.382376542 0 -2.4329118102 -1.9616125394 2.6638212496 0 -1.1432999195 4.012082819 0.3115093538 0 0.3182201437 4.8719766721 -1.5018542215 0 4.1245852676 -3.1338889751 -0.4995889342 0 5.2781599665 -1.8347880507 -0.9179481225 0 3.8867706854 -2.1657291778 -1.9894559966 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF16/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrifenox_E CONF16 water 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 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 979 A 865 A 865 1268 979 76 76 1628.1793996805 31 31 31 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 -0.0349899291 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.406320 0.000000 4.338653 8.102294 0.000000 3.378072 6.734103 1.404608 0.000000 4.038813 8.308648 5.036217 5.054914 0.000000 3.965006 6.821399 2.745065 2.501901 3.782528 0.000000 3.116422 6.040660 2.241056 1.278749 4.456824 1.513817 0.000000 2.750763 4.549866 3.619998 2.351955 5.030384 2.562757 1.492092 0.000000 3.555112 6.869365 3.709159 3.454997 2.417077 1.514131 2.474852 3.103196 0.000000 1.760553 4.008038 4.429302 3.155378 4.905180 3.538746 2.538861 1.398651 3.540585 0.000000 4.033463 4.013866 4.543811 3.336036 6.136969 3.253150 2.494436 1.399026 3.987410 2.396100 0.000000 3.771315 6.189394 4.973127 4.462278 2.797853 2.544802 3.314152 3.341526 1.394892 3.515006 3.976829 0.000000 3.691916 7.891998 3.808711 3.884360 1.339160 2.524909 3.282267 4.097837 1.396746 4.284654 5.188787 2.388416 0.000000 2.702132 2.718123 5.774694 4.448413 5.918621 4.736338 3.820096 2.439517 4.656156 1.392573 2.787585 4.279627 5.467737 0.000000 4.542426 2.727580 5.859984 4.575453 6.986804 4.521560 3.786383 2.435276 5.007949 2.782717 1.389702 4.671840 6.210175 2.429708 0.000000 3.993655 1.761782 6.355622 5.002328 6.870362 5.112550 4.279003 2.788091 5.266114 2.387163 2.389444 4.783663 6.305840 1.388876 1.390730 0.000000 4.091408 6.696244 5.988306 5.529471 2.405692 3.807718 4.493297 4.439832 2.401440 4.238320 5.160900 1.391598 2.718573 4.824558 5.663978 5.495527 0.000000 4.192540 7.748174 5.968118 5.734885 1.342391 4.247951 4.920421 5.140356 2.736715 4.853328 6.096294 2.393954 2.289038 5.606372 6.725940 6.489856 1.391185 0.000000 5.076076 8.934671 1.435029 2.319337 6.120843 4.175845 3.477227 4.668919 5.077941 5.332714 5.568550 6.335562 5.001587 6.620320 6.809655 7.242679 7.276727 7.138517 0.000000 4.673553 6.580975 3.570536 3.213574 4.537517 1.093309 2.121312 2.743558 2.145978 3.877169 2.940215 2.686115 3.382930 4.867662 4.147436 4.952487 4.058337 4.772900 4.968227 0.000000 4.683805 7.859495 2.330491 2.669050 4.016708 1.088058 2.149220 3.475941 2.155252 4.470566 4.151973 3.386615 2.692163 5.733878 5.482990 6.132817 4.530440 4.735562 3.722160 1.770492 0.000000 4.892876 4.868932 4.461993 3.459787 6.541763 3.183188 2.674727 2.143857 4.217359 3.377973 1.083731 4.354668 5.467669 3.871277 2.141607 3.373196 5.660489 6.594663 5.500048 2.635558 3.913511 0.000000 4.193513 5.528551 5.354630 4.680214 3.882273 2.764667 3.424787 3.141165 2.154632 3.463069 3.395645 1.084429 3.380470 4.000770 3.942501 4.198708 2.158014 3.386253 6.734273 2.497839 3.723877 3.730230 0.000000 4.063111 8.575956 3.196724 3.626701 2.065712 2.718802 3.357307 4.460164 2.149825 4.767003 5.601224 3.376870 1.085902 6.062721 6.745481 6.918679 3.804234 3.260131 4.253365 3.707678 2.491816 5.780936 4.286472 0.000000 2.828703 2.862241 6.516953 5.229595 6.173767 5.583882 4.692483 3.417998 5.296251 2.155537 3.868949 4.837110 5.930727 1.081402 3.410292 2.155962 5.105649 5.770539 7.281781 5.803096 6.564687 4.952611 4.675201 6.555977 0.000000 5.624174 2.872743 6.653549 5.422527 7.913307 5.264844 4.647521 3.415199 5.843188 3.864608 2.153513 5.448519 7.114085 3.408685 1.081894 2.155252 6.460685 7.605346 7.586649 4.715689 6.179095 2.475086 4.593564 7.651840 4.302853 0.000000 4.706864 6.513472 6.979172 6.412800 3.373285 4.700103 5.322175 5.029462 3.394203 4.705316 5.573365 2.161030 3.801137 5.000696 5.837483 5.557156 1.083332 2.150107 8.271627 4.786373 5.491960 6.124205 2.507012 4.886449 5.171043 6.548397 0.000000 4.863461 8.339272 6.948701 6.727452 2.067597 5.331767 5.958791 6.105507 3.821385 5.667657 7.061109 3.383738 3.258554 6.289944 7.586935 7.221701 2.153037 1.084970 8.054172 5.846323 5.793285 7.612022 4.294840 4.126253 6.296589 8.462832 2.482689 0.000000 5.603341 8.875673 2.090560 2.602029 7.034276 4.643607 3.790838 4.820763 5.737145 5.590669 5.505149 6.919675 5.862060 6.775190 6.698626 7.236500 7.965538 7.969353 1.093302 5.265050 4.259239 5.337357 7.171557 5.198759 7.496211 7.374426 8.914786 8.921145 0.000000 5.908219 9.940355 2.018043 3.232130 6.344105 4.643782 4.250153 5.567675 5.495510 6.266935 6.455232 6.836122 5.253380 7.593490 7.747355 8.224973 7.732751 7.474214 1.090193 5.441561 3.964120 6.298588 7.309313 4.354765 8.251168 8.503281 8.771124 8.361976 1.787015 0.000000 4.652962 8.858574 2.089650 2.595173 6.054294 4.654682 3.791985 4.805669 5.318520 5.188257 5.856487 6.515620 5.089618 6.439283 6.991629 7.220584 7.314214 7.070192 1.093207 5.543685 4.354600 5.978655 6.990551 4.366664 6.962277 7.850671 8.292250 7.905796 1.792650 1.787069 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117059 0.2279943 0.1791160 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= 865 RedAO= T EigKep= 1.21D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 6.01D-07 NBFU= 862 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= 965 965 965 965 965 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06207447597 -1646.11796003324 -0.055885557267 -1646.11791442316 0.000045610080 -1646.11830155006 -0.000387126905 -1646.11833590550 -0.000034355434 -1646.11833878814 -0.000002882643 -1646.11833904515 -0.000000257010 -1646.11833906767 -0.000000022520 -1646.11833907166 -0.000000003995 -1646.11833907242 -0.000000000756 -1646.11833907241 0.000000000007 -1646.11833907246 -0.000000000050 -1646.11833907 12 1.640530691788e+03 -7.132508479932e+03 2.217707454153e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244783598 LenY= 4243824178 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. PT24670.100S Mon Nov 22 18:18:27 2021 GINC-BELVIS10 PAULAPLA 22-Nov-2021 0 Single Point pyrifenox_E CONF16water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1183391 RMSD=5.595e-09 Dipole=-0.2314844,-0.4582703,1.9458677 Quadrupole=0.3304525,-4.1637338,3.8332813,-11.4123741,1.9750177,2.5008104 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.1929436651 0.0699161417 -2.0781998321 0 -4.5195237903 -1.5419764404 0.7344149194 0 3.5197443312 -1.1556984143 -0.1973159783 0 2.1501496542 -1.4673143158 -0.1918783276 0 1.8118566721 3.4699141008 -1.2221645948 0 1.943005351 0.5862399592 1.2221643046 0 1.4469813038 -0.6342867808 0.4765659263 0 -0.0233258303 -0.8876624399 0.4949244594 0 1.4560172193 1.8400376259 0.5268758559 0 -0.8565957637 -0.5971187509 -0.5901881082 0 -0.6190549418 -1.3687613992 1.6657894765 0 0.2287921835 2.4268870172 0.8355000049 0 2.2008883906 2.4035281487 -0.511653735 0 -2.2338861616 -0.7946712799 -0.5327036013 0 -1.9896843678 -1.5808711718 1.7532830142 0 -2.778319171 -1.2885784829 0.6456956381 0 -0.1950837912 3.5314902084 0.1028832368 0 0.6240456862 4.0135510617 -0.9130104301 0 4.2336204922 -2.145003475 -0.9529386201 0 1.5378879873 0.5460098819 2.2368499529 0 3.029301151 0.5759767012 1.2832086806 0 0.008751393 -1.5814122701 2.5231765526 0 -0.3861889569 2.0186995784 1.6299607279 0 3.1578901875 1.9664692016 -0.7805606645 0 -2.8609725993 -0.5617597444 -1.382376542 0 -2.4329118102 -1.9616125394 2.6638212496 0 -1.1432999195 4.012082819 0.3115093538 0 0.3182201437 4.8719766721 -1.5018542215 0 4.1245852676 -3.1338889751 -0.4995889342 0 5.2781599665 -1.8347880507 -0.9179481225 0 3.8867706854 -2.1657291778 -1.9894559966