Gaussian 16 GINC-FLAMENCA ALCAMI Optimization Azamethiphos CONF31 octanol EM64L-G16RevC.01 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 83 83 502 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C9H10ClN2O5PS)] C1[X(C9H10ClN2O5PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 314.5984609999999 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7516,1.2435,-1.2995;1.4215,.5147,2.1993;2.4463,.892,.4351;-.5639,-1.7668,-1.354;3.2799,-.4366,.212;1.382,.8136,-.7583;1.3011,-2.7074,-.5204;3.1686,2.1747,.5524;-.0499,-1.306,.7491;-1.9034,.1694,1.225;-1.2085,-.6181,.4535;.731,-1.1682,1.9369;-1.5044,-.9187,-.8675;.3513,-1.9969,-.3695;-2.5959,-.3718,-1.4789;-3.3434,.4796,-.6598;-2.9793,.7208,.6565;3.9749,-.7036,-1.0171;.5523,1.9475,-1.0417;.113,-1.3454,2.8161;1.5294,-1.9051,1.9273;-2.8601,-.5728,-2.5082;-3.5722,1.3811,1.2765;4.5269,-1.627,-.8644;4.6761,.0974,-1.2507;3.2802,-.8347,-1.8451;-.0811,1.6735,-1.8808;1.153,2.8135,-1.3183;-.0777,2.2046,-.1884; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489506/Gau-3338367.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489506/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Azamethiphos CONF31 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 6 7 9 9 9 10 10 11 12 12 13 15 15 16 17 18 18 18 19 19 19 16 3 12 5 6 8 13 14 18 19 14 11 12 14 11 17 13 20 21 15 16 22 17 23 24 25 26 27 28 29 1.7251 2.0749 1.8378 1.5842 1.6009 1.4768 1.3566 1.3638 1.437 1.4334 1.1956 1.3794 1.4282 1.3746 1.3032 1.336 1.3867 1.0893 1.0865 1.3654 1.398 1.0815 1.3868 1.0826 1.0866 1.0898 1.0888 1.0865 1.0897 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 5 5 6 13 3 3 11 11 12 11 9 9 10 2 2 2 9 9 20 4 4 11 4 4 7 13 13 16 1 1 15 10 10 16 5 5 5 24 24 25 6 6 6 27 27 28 2 3 3 3 3 3 3 4 5 6 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 5 6 8 6 8 8 14 18 19 12 14 14 17 10 13 13 9 20 21 20 21 21 11 15 15 7 9 9 16 22 22 15 17 17 16 23 23 24 25 26 25 26 26 27 28 29 28 29 29 103.3354 103.1275 107.2522 109.3907 101.7576 118.8292 115.2729 108.172 122.0554 119.5673 126.1115 108.7498 124.4477 115.271 128.4873 105.9751 125.5352 114.3629 104.293 110.2558 110.2034 109.2135 108.2829 109.2215 130.0943 120.6811 122.8391 107.8615 129.2875 114.1451 123.1564 122.6978 119.268 119.2911 121.4407 122.9251 116.683 120.3918 106.4657 110.9792 111.3603 109.1363 109.1856 109.6314 106.8972 111.0902 111.4666 109.0108 109.0689 109.2366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 3 3 3 2 6 8 2 5 8 14 14 13 13 3 3 3 3 3 3 12 12 14 14 11 11 11 14 14 14 11 11 12 12 17 17 11 11 9 9 10 10 4 4 11 11 13 13 22 22 1 1 15 15 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 3 3 3 12 12 12 5 5 5 6 6 6 13 13 14 14 18 18 18 19 19 19 11 11 11 11 12 12 12 12 12 12 14 14 14 14 11 11 17 17 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 5 6 8 9 20 21 18 18 18 19 19 19 11 15 7 9 24 25 26 27 28 29 10 13 10 13 2 20 21 2 20 21 4 7 4 7 9 13 16 23 4 15 4 15 16 22 16 22 1 17 1 17 10 23 10 23 -47.2909 59.6582 -174.6637 -54.504 -174.9411 69.0131 169.5961 58.5202 -69.2384 81.6716 -170.4166 -40.4057 -1.1775 178.1739 -179.6849 1.4651 175.0772 56.4286 -66.0052 179.7971 60.9783 -61.1018 -8.2006 171.2572 -178.9716 0.4862 -61.2811 55.8113 174.6432 108.1065 -134.8011 -15.9692 -1.21 -179.9616 -172.1704 9.0781 178.9345 -0.425 0.0681 -179.8712 0.4233 -178.9998 179.9018 0.4787 -179.4244 0.2741 -0.1365 179.562 179.9745 -0.1879 0.2745 -179.8879 -179.9249 0.0122 0.2376 -179.8253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 521 A 502 A 809 521 2044.6207380592 29 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= 502 RedAO= T EigKep= 3.08D-06 NBF= 502 NBsUse= 501 1.00D-06 EigRej= 8.43D-07 NBFU= 501 Berny optimization. local minimum Step number 16 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00682 0.01160 0.01243 0.01354 0.01667 0.02176 0.02212 0.02268 0.02341 0.02346 0.02370 0.02400 0.02440 0.02731 0.02822 0.04063 0.05308 0.07079 0.07259 0.10216 0.10282 0.10699 0.10744 0.11658 0.12218 0.13261 0.13619 0.14498 0.14943 0.15960 0.16004 0.16026 0.16034 0.16080 0.16141 0.16283 0.18931 0.21596 0.22202 0.22964 0.23440 0.23533 0.24501 0.24680 0.24967 0.25014 0.25086 0.25782 0.26123 0.27963 0.29048 0.32162 0.34736 0.34844 0.34856 0.34903 0.35015 0.35222 0.35222 0.35260 0.35681 0.35809 0.37237 0.39692 0.40703 0.41322 0.44739 0.45255 0.46863 0.49023 0.50232 0.50710 0.52016 0.52937 0.54895 0.59097 0.65752 0.79738 0.83314 1.08874 -6.00642804e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 3.31982 3.97262 3.52203 3.00989 3.03955 2.81336 2.59628 2.62653 2.75828 2.74663 2.27023 2.63212 2.72217 2.61397 2.48237 2.54819 2.63474 2.05839 2.05398 2.59122 2.65221 2.04415 2.63158 2.04691 2.05582 2.06234 2.05866 2.05587 2.06117 2.06415 1.77299 1.79947 1.88479 1.92433 1.76749 2.06587 2.00236 1.87927 2.14207 2.11764 2.20909 1.90185 2.15768 2.00781 2.23862 1.85326 2.19127 1.99668 1.81534 1.91465 1.92033 1.89481 1.92069 1.90982 2.26441 2.10889 2.14334 1.88034 2.25921 1.98970 2.14909 2.14439 2.07889 2.07814 2.12616 2.14254 2.03843 2.10221 1.83917 1.92185 1.91586 1.92276 1.92483 1.93704 1.84505 1.92324 1.92502 1.92398 1.91988 1.92525 -0.88475 0.97666 -3.10637 -1.11938 3.06850 1.01448 2.81578 0.86627 -1.33843 1.39742 -3.00216 -0.75610 -0.01283 3.11590 3.13776 0.02003 3.09301 1.01988 -1.11767 3.11300 1.03432 -1.09545 -0.15718 2.97503 -3.12029 0.01192 -1.09280 0.94289 3.04574 1.84577 -2.40173 -0.29887 -0.01990 -3.13551 -2.98941 0.17816 3.12883 -0.00169 -0.00124 -3.14115 0.00065 -3.12942 3.13319 0.00312 -3.12883 0.00777 -0.00136 3.13524 3.13932 -0.00137 0.00270 -3.13798 -3.13785 0.00201 0.00284 -3.14049 -0.00002 -0.00001 0.00000 0.00002 -0.00004 -0.00003 -0.00003 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00011 -0.00010 -0.00003 -0.00001 0.00002 -0.00005 -0.00000 0.00000 -0.00001 -0.00006 -0.00009 -0.00002 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00008 -0.00001 -0.00010 0.00001 -0.00001 0.00004 0.00000 0.00002 -0.00004 0.00004 0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00007 -0.00002 -0.00003 0.00004 0.00007 0.00000 -0.00002 -0.00000 0.00002 0.00003 -0.00000 -0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00002 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00011 -0.00007 -0.00009 -0.00003 -0.00003 -0.00001 -0.00019 -0.00021 -0.00027 0.00041 0.00050 0.00053 0.00005 0.00016 -0.00004 -0.00013 -0.00004 -0.00006 -0.00002 0.00020 0.00019 0.00020 0.00037 0.00042 -0.00017 -0.00013 -0.00042 -0.00046 -0.00040 0.00019 0.00015 0.00022 0.00016 0.00006 -0.00037 -0.00047 0.00007 0.00002 -0.00002 -0.00001 0.00005 -0.00005 0.00009 -0.00001 -0.00012 -0.00010 -0.00000 0.00002 0.00002 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00006 -0.00002 -0.00006 0.00008 -0.00005 -0.00003 -0.00007 -0.00001 0.00005 -0.00005 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00002 0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00003 0.00006 0.00003 -0.00002 -0.00002 0.00002 -0.00008 0.00004 -0.00003 -0.00000 0.00003 0.00002 0.00002 -0.00003 0.00001 0.00003 0.00003 -0.00004 0.00002 -0.00001 -0.00003 0.00001 0.00003 -0.00004 -0.00002 -0.00001 0.00003 0.00005 -0.00000 -0.00005 0.00001 0.00002 -0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00005 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00005 -0.00003 -0.00005 -0.00002 -0.00015 -0.00014 -0.00015 0.00023 0.00018 0.00021 -0.00000 0.00003 0.00005 0.00007 0.00005 0.00003 -0.00006 -0.00007 0.00013 0.00010 -0.00015 -0.00012 -0.00016 -0.00023 -0.00022 -0.00025 0.00004 0.00002 0.00008 0.00006 -0.00003 0.00003 0.00000 -0.00008 -0.00001 -0.00004 -0.00010 -0.00014 -0.00006 -0.00009 -0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00006 -0.00006 0.00005 -0.00001 -0.00008 -0.00003 -0.00005 -0.00006 0.00005 -0.00005 -0.00000 -0.00005 -0.00009 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00006 -0.00004 -0.00005 0.00004 -0.00003 0.00002 0.00002 -0.00006 0.00000 0.00001 0.00001 0.00006 0.00001 0.00002 -0.00002 -0.00000 -0.00004 0.00001 -0.00007 0.00006 0.00006 -0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00003 0.00002 -0.00002 -0.00004 -0.00001 -0.00027 -0.00021 -0.00024 0.00020 0.00014 0.00020 -0.00019 -0.00018 -0.00022 0.00048 0.00055 0.00056 -0.00002 0.00008 0.00010 -0.00003 -0.00019 -0.00017 -0.00017 -0.00003 -0.00003 -0.00005 0.00041 0.00044 -0.00009 -0.00007 -0.00046 -0.00043 -0.00039 0.00011 0.00014 0.00018 0.00006 -0.00008 -0.00042 -0.00056 0.00003 0.00000 0.00001 -0.00002 0.00005 -0.00004 0.00008 -0.00001 -0.00010 -0.00008 0.00001 0.00003 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 3.31976 3.97256 3.52208 3.00988 3.03946 2.81332 2.59623 2.62647 2.75833 2.74658 2.27023 2.63207 2.72208 2.61396 2.48236 2.54817 2.63476 2.05840 2.05398 2.59122 2.65221 2.04415 2.63158 2.04691 2.05581 2.06233 2.05865 2.05587 2.06117 2.06415 1.77302 1.79953 1.88475 1.92429 1.76753 2.06584 2.00238 1.87930 2.14201 2.11765 2.20910 1.90187 2.15774 2.00782 2.23864 1.85324 2.19126 1.99665 1.81535 1.91458 1.92039 1.89487 1.92067 1.90981 2.26444 2.10887 2.14335 1.88033 2.25922 1.98972 2.14910 2.14436 2.07889 2.07814 2.12615 2.14254 2.03844 2.10220 1.83917 1.92183 1.91587 1.92275 1.92484 1.93704 1.84507 1.92327 1.92505 1.92396 1.91984 1.92524 -0.88502 0.97645 -3.10661 -1.11918 3.06864 1.01468 2.81559 0.86609 -1.33865 1.39790 -3.00161 -0.75555 -0.01284 3.11599 3.13785 0.02001 3.09282 1.01971 -1.11784 3.11297 1.03429 -1.09549 -0.15677 2.97547 -3.12039 0.01185 -1.09326 0.94246 3.04535 1.84588 -2.40159 -0.29869 -0.01984 -3.13559 -2.98983 0.17760 3.12886 -0.00169 -0.00123 -3.14117 0.00070 -3.12946 3.13327 0.00310 -3.12892 0.00770 -0.00135 3.13527 3.13932 -0.00137 0.00269 -3.13800 -3.13786 0.00202 0.00283 -3.14047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.001505 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.817903e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 3 4 4 5 6 7 9 9 9 10 10 11 12 12 13 15 15 16 17 18 18 18 19 19 19 16 3 12 5 6 8 13 14 18 19 14 11 12 14 11 17 13 20 21 15 16 22 17 23 24 25 26 27 28 29 1.7568 2.1022 1.8638 1.5928 1.6085 1.4888 1.3739 1.3899 1.4596 1.4535 1.2014 1.3929 1.4405 1.3833 1.3136 1.3484 1.3942 1.0893 1.0869 1.3712 1.4035 1.0817 1.3926 1.0832 1.0879 1.0913 1.0894 1.0879 1.0907 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 2 5 5 6 13 3 3 11 11 12 11 9 9 10 2 2 2 9 9 20 4 4 11 4 4 7 13 13 16 1 1 15 10 10 16 5 5 5 24 24 25 6 6 6 27 27 28 2 3 3 3 3 3 3 4 5 6 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 5 6 8 6 8 8 14 18 19 12 14 14 17 10 13 13 9 20 21 20 21 21 11 15 15 7 9 9 16 22 22 15 17 17 16 23 23 24 25 26 25 26 26 27 28 29 28 29 29 101.5849 103.1021 107.9903 110.2562 101.2696 118.3654 114.7266 107.6744 122.7315 121.332 126.5715 108.9682 123.6261 115.0389 128.2635 106.1839 125.5503 114.4014 104.0114 109.7015 110.0267 108.5646 110.0475 109.4245 129.741 120.8304 122.8042 107.7356 129.4433 114.0012 123.1336 122.8645 119.1114 119.0685 121.8201 122.7588 116.7934 120.4477 105.3765 110.1136 109.7705 110.1659 110.2848 110.9845 105.7136 110.1938 110.2956 110.2362 110.0008 110.3086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 3 3 3 2 6 8 2 5 8 14 14 13 13 3 3 3 3 3 3 12 12 14 14 11 11 11 14 14 14 11 11 12 12 17 17 11 11 9 9 10 10 4 4 11 11 13 13 22 22 1 1 15 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 3 3 3 12 12 12 5 5 5 6 6 6 13 13 14 14 18 18 18 19 19 19 11 11 11 11 12 12 12 12 12 12 14 14 14 14 11 11 17 17 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 5 6 8 9 20 21 18 18 18 19 19 19 11 15 7 9 24 25 26 27 28 29 10 13 10 13 2 20 21 2 20 21 4 7 4 7 9 13 16 23 4 15 4 15 16 22 16 22 1 17 1 17 10 23 10 -50.6924 55.9588 -177.9818 -64.1359 175.8121 58.1255 161.3324 49.6337 -76.6865 80.0663 -172.0109 -43.3215 -0.7348 178.5281 179.7802 1.1478 177.2164 58.435 -64.0376 178.3619 59.2621 -62.7644 -9.0057 170.4568 -178.7796 0.6829 -62.6129 54.0237 174.5082 105.7547 -137.6087 -17.1242 -1.14 -179.6515 -171.2805 10.2079 179.2687 -0.0968 -0.0709 -179.9747 0.0374 -179.3026 179.5187 0.1787 -179.2686 0.4453 -0.078 179.6358 179.8697 -0.0783 0.155 -179.793 -179.7854 0.115 0.1626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0381995059 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7516,1.2435,-1.2995;1.4214,.5147,2.1993;2.4463,.892,.4351;-.564,-1.7668,-1.354;3.2799,-.4366,.212;1.382,.8136,-.7583;1.3011,-2.7074,-.5204;3.1686,2.1747,.5524;-.0499,-1.306,.7491;-1.9033,.1694,1.225;-1.2085,-.6181,.4535;.731,-1.1682,1.9369;-1.5044,-.9187,-.8675;.3513,-1.9969,-.3695;-2.5959,-.3718,-1.4789;-3.3434,.4796,-.6598;-2.9793,.7208,.6565;3.9749,-.7036,-1.0171;.5523,1.9475,-1.0417;.113,-1.3454,2.8161;1.5294,-1.9051,1.9273;-2.8601,-.5728,-2.5082;-3.5722,1.3811,1.2765;4.5269,-1.627,-.8644;4.6761,.0974,-1.2507;3.2802,-.8347,-1.8451;-.0811,1.6734,-1.8808;1.153,2.8135,-1.3183;-.0777,2.2046,-.1884; 0.000000 7.132982 0.000000 7.412285 2.074873 0.000000 5.157672 4.666107 4.396720 0.000000 8.343405 2.882349 1.584215 4.358525 0.000000 6.172492 2.972909 1.600886 3.286337 2.471065 0.000000 7.269911 4.218143 3.896126 2.248965 3.099781 3.529918 0.000000 8.187003 2.918998 1.476767 5.753380 2.635680 2.600445 5.336008 0.000000 5.727361 2.753706 3.340754 2.213445 3.483076 2.969045 2.323895 4.744758 0.000000 3.954649 3.481766 4.479419 3.491999 5.315939 3.891284 4.646575 5.495298 2.416331 0.000000 4.369478 3.353756 3.954510 2.236480 4.498540 3.198305 3.407542 5.193150 1.379444 1.303178 0.000000 6.808087 1.837829 3.072748 3.586774 3.163377 3.408103 2.954998 4.362733 1.428200 3.039099 2.502966 0.000000 3.925116 4.474383 4.536810 1.356567 4.928146 3.368076 3.345182 5.781150 2.208784 2.392031 1.386700 3.594971 0.000000 6.115980 3.748599 3.658139 1.363760 3.368881 3.018693 1.195639 5.117551 1.374603 3.509842 2.238617 2.479976 2.203193 0.000000 2.699710 5.518486 5.539290 2.467906 6.114580 4.212878 4.643291 6.621191 3.509777 2.843122 2.391564 4.834267 1.365419 3.543711 0.000000 1.725082 5.556898 5.906667 3.640527 6.742914 4.738224 5.634461 6.837308 4.002524 2.392134 2.646153 5.104792 2.319572 4.457372 1.398003 0.000000 2.690761 4.667897 5.432781 4.007982 6.380778 4.586011 5.608815 6.318360 3.563386 1.335978 2.229259 4.355953 2.680661 4.419445 2.429067 1.386840 0.000000 8.945564 4.283574 2.644064 4.673873 1.436978 3.015219 3.378078 3.375984 4.436348 6.351583 5.388643 4.411811 5.485507 3.901609 6.595365 7.421899 7.293167 0.000000 5.356656 3.648573 2.623340 3.890942 3.833422 1.433358 4.743436 3.072090 3.762250 3.785409 3.452291 4.314061 3.532014 4.006319 3.934631 4.180519 4.106177 4.329294 0.000000 6.877867 2.356379 4.014918 4.245624 4.199587 4.364416 3.794541 5.181941 2.073821 2.981958 2.803071 1.089250 4.045604 3.260258 5.170378 5.230591 4.300625 5.478999 5.091032 0.000000 7.731597 2.437356 3.300123 3.894657 2.857053 3.824296 2.585954 4.606681 2.059499 4.071961 3.365222 1.086492 4.241222 2.582994 5.565214 6.010342 5.370177 4.011632 4.961022 1.763365 0.000000 2.887551 6.455569 6.242255 2.833722 6.716928 4.793732 5.081613 7.298024 4.363966 3.924638 3.391348 5.745352 2.156245 4.112786 1.081524 2.181208 3.420920 6.996969 4.488550 6.146863 6.380944 0.000000 2.836519 5.151538 6.096627 5.087047 7.168516 5.385791 6.610050 6.825877 4.461492 2.062932 3.203298 5.045057 3.763210 5.432675 3.408477 2.148103 1.082560 8.158700 4.765085 4.835753 6.103169 4.318418 0.000000 9.722142 4.859700 3.516071 5.116242 2.032424 3.982167 3.419311 4.278379 4.863487 6.995765 5.970720 4.739839 6.072695 4.221066 7.258614 8.149891 8.010496 1.086600 5.348418 5.753960 4.105587 7.640731 8.900946 0.000000 9.497246 4.761227 2.906081 5.562700 2.091422 3.406772 4.448685 3.136659 5.320109 7.030158 6.168031 5.227394 6.275102 4.885315 7.290673 8.050270 7.913964 1.089836 4.524615 6.280328 4.900100 7.669692 8.721720 1.773373 0.000000 8.314235 4.651086 2.979239 3.985887 2.095260 2.738758 3.029646 3.849208 4.247499 6.107580 5.047638 4.573014 4.884095 3.479434 5.905657 6.855923 6.917974 1.088796 3.978350 5.658502 4.294399 6.181514 7.849121 1.773068 1.780603 0.000000 4.726133 4.499779 3.515955 3.513695 4.486507 2.034802 4.790945 4.090571 3.974240 3.902394 3.459983 4.828006 3.125959 3.992859 3.266285 3.682169 3.967990 4.779937 1.086539 5.586830 5.468264 3.627940 4.716113 5.758474 5.050963 4.194107 0.000000 6.109807 4.210725 2.905044 4.891694 4.174792 2.089490 5.580263 2.823194 4.763567 4.774998 4.526833 5.160275 4.603717 4.968257 4.922009 5.108618 5.035379 4.519299 1.089677 5.955824 5.739421 5.384062 5.577807 5.595323 4.449098 4.255839 1.771812 0.000000 4.899337 3.286975 2.912418 4.167351 4.290639 2.095388 5.112597 3.329943 3.633688 3.077690 3.107778 4.067730 3.500181 4.227232 3.826762 3.723186 3.366670 5.056459 1.091398 4.654647 4.893693 4.564752 3.877511 6.028303 5.307319 4.822593 1.773856 1.778259 0.000000 C9H10ClN2O5PS 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 0 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0181,-.731,-.6084;-1.7219,-1.0528,1.7042;-2.3813,-.9958,-.2623;.7071,2.0977,-.7345;-3.2527,.3264,-.3114;-1.127,-.5938,-1.1722;-1.3397,2.7537,-.0727;-3.0204,-2.2829,-.6026;-.145,1.1088,1.053;1.6914,-.3957,1.5034;1.0937,.5449,.828;-1.1162,.6573,1.9979;1.6016,1.1762,-.2974;-.385,2.0504,.0808;2.8217,.8269,-.8012;3.4669,-.1863,-.0859;2.8887,-.7605,1.0362;-3.731,.879,-1.5486;-.1816,-1.5999,-1.5578;-.6815,.621,2.996;-1.9498,1.354,2.0143;3.2528,1.2875,-1.6796;3.4048,-1.5421,1.5791;-4.3654,1.7209,-1.285;-4.3199,.1471,-2.1011;-2.909,1.2311,-2.1698;.5722,-1.1081,-2.1665;-.6596,-2.3816,-2.1476;.3002,-2.0495,-.6879; 0.5566861 0.1962859 0.1839960 -101.57016 -88.87020 -77.19800 -19.21959 -19.17133 -19.16984 -19.13358 -19.10803 -14.39921 -14.34269 -10.35554 -10.27014 -10.26676 -10.26307 -10.25568 -10.22979 -10.22639 -10.22515 -10.21909 -9.48525 -7.95804 -7.24984 -7.24001 -7.23968 -6.68083 -5.92177 -5.91792 -5.91186 -4.84307 -4.84255 -4.84124 -1.18283 -1.10752 -1.07630 -1.05814 -1.02317 -0.99723 -0.97432 -0.90056 -0.83241 -0.82022 -0.77052 -0.74973 -0.71449 -0.70736 -0.68777 -0.66575 -0.63246 -0.58837 -0.58244 -0.56124 -0.54298 -0.53490 -0.52618 -0.50407 -0.49025 -0.48606 -0.47738 -0.46975 -0.46348 -0.45898 -0.45306 -0.45207 -0.44180 -0.43416 -0.43128 -0.42482 -0.39630 -0.38817 -0.38202 -0.36894 -0.36343 -0.34482 -0.33977 -0.33079 -0.32811 -0.32638 -0.31875 -0.31440 -0.30447 -0.29953 -0.27366 -0.24704 -0.05713 -0.03155 -0.01514 -0.00411 0.00405 0.00740 0.01059 0.01540 0.02635 0.02712 0.03087 0.03469 0.04171 0.04352 0.05183 0.05541 0.05762 0.06183 0.06471 0.06916 0.06942 0.07884 0.08238 0.08795 0.08865 0.08966 0.09573 0.10202 0.10768 0.10963 0.11200 0.11379 0.11533 0.11926 0.12407 0.12950 0.13392 0.13519 0.13833 0.14174 0.14516 0.14973 0.15111 0.15187 0.16111 0.16418 0.16915 0.17216 0.17486 0.18145 0.18752 0.19063 0.19150 0.19386 0.19758 0.20219 0.20306 0.20822 0.21217 0.21398 0.21812 0.22452 0.22697 0.22992 0.23179 0.23742 0.24019 0.24315 0.24824 0.25332 0.25659 0.26387 0.26806 0.27181 0.27415 0.27867 0.28019 0.28394 0.28528 0.29319 0.29597 0.30277 0.30597 0.31012 0.31208 0.31602 0.31950 0.32415 0.32869 0.33340 0.33693 0.33796 0.34268 0.35377 0.35824 0.36194 0.36612 0.37224 0.38085 0.38259 0.39057 0.39319 0.40013 0.41126 0.41746 0.41984 0.42587 0.43703 0.43902 0.45500 0.46018 0.46569 0.47354 0.47835 0.48544 0.50097 0.51576 0.52513 0.53487 0.53911 0.54205 0.55456 0.56791 0.57061 0.57912 0.58817 0.59475 0.59913 0.61456 0.62502 0.63460 0.63887 0.64233 0.64539 0.65452 0.65778 0.66918 0.67069 0.68019 0.68422 0.68962 0.70329 0.70836 0.72549 0.73106 0.73931 0.74579 0.74833 0.75186 0.76141 0.77656 0.78533 0.80789 0.81014 0.82231 0.82427 0.83544 0.85168 0.85680 0.86223 0.86348 0.87346 0.87590 0.90554 0.91054 0.91706 0.92200 0.93143 0.93464 0.95031 0.95632 0.95910 0.97222 0.98019 0.99297 1.00022 1.01156 1.01870 1.03355 1.03624 1.04410 1.06083 1.07543 1.08424 1.09507 1.10208 1.10655 1.11310 1.12476 1.13918 1.14733 1.15399 1.16485 1.16516 1.17048 1.18848 1.19769 1.20379 1.21670 1.22470 1.22771 1.23703 1.24615 1.26139 1.26695 1.26976 1.27962 1.28656 1.30018 1.31623 1.34437 1.37778 1.39332 1.39822 1.41887 1.44262 1.44869 1.46737 1.47768 1.49490 1.51929 1.52939 1.55206 1.57036 1.57814 1.58406 1.58772 1.60401 1.60839 1.61861 1.62828 1.63340 1.64013 1.64262 1.66475 1.67448 1.68226 1.70001 1.70575 1.70875 1.72564 1.73250 1.74648 1.74737 1.76502 1.77776 1.79362 1.80292 1.82856 1.83933 1.85933 1.86080 1.87837 1.88898 1.89944 1.90691 1.91809 1.94016 1.94641 1.97172 1.97821 2.00568 2.02527 2.02967 2.03853 2.04661 2.05375 2.07479 2.09849 2.11718 2.13729 2.14728 2.17085 2.18051 2.19353 2.20990 2.21270 2.23090 2.25139 2.27322 2.28383 2.37708 2.38821 2.44620 2.44995 2.45558 2.46525 2.49473 2.50388 2.51416 2.52527 2.52771 2.53857 2.55333 2.56698 2.57672 2.59267 2.61668 2.62683 2.64672 2.68342 2.68883 2.70554 2.71631 2.74453 2.75115 2.76368 2.77799 2.79112 2.80142 2.81188 2.83073 2.84059 2.85202 2.85463 2.86175 2.87718 2.88719 2.90209 2.91025 2.91410 2.94573 2.96058 2.96820 2.99330 3.02209 3.03138 3.03814 3.05614 3.07854 3.09800 3.11275 3.11610 3.12439 3.13449 3.16523 3.17718 3.20843 3.23697 3.24619 3.27107 3.30273 3.38133 3.39124 3.44460 3.48043 3.51921 3.58438 3.61012 3.61686 3.61898 3.72098 3.73708 3.77159 3.78344 3.79729 3.80467 3.82066 3.82716 3.95321 3.96312 3.97088 4.01060 4.04365 4.06655 4.08851 4.15889 4.39401 4.53846 4.88507 4.97384 5.00688 5.02923 5.03415 5.06878 5.08838 5.10924 5.13470 5.17662 5.20235 5.25794 5.28382 5.46819 5.48548 5.52619 5.77432 5.96865 7.29435 7.96761 9.78598 13.96124 14.00033 14.12630 17.36385 17.47687 17.48153 23.63248 23.85380 23.86928 23.90086 23.92924 23.94595 24.02705 24.04991 24.14723 25.84194 26.09414 26.65033 35.56486 35.72906 49.88713 49.90555 49.93274 49.94005 50.06400 163.40682 189.16380 215.77883 1-A. 4.7232 2.2500 -0.6645 5.2738 -138.5688 -148.5353 -119.9720 -10.4611 0.2116 3.2521 -2.8767 -12.8433 15.7201 -10.4611 0.2116 3.2521 -16.1640 -5.7414 -12.4755 51.7254 60.4635 -26.5230 -17.3256 13.3510 3.9024 0.4579 -5483.4045 -1609.4969 -1025.2029 -207.5660 95.9956 -64.5528 11.3599 -4.9292 29.2705 -1243.6566 -1010.6332 -406.0816 -77.6105 -15.7935 -28.0946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1181,1.1727,-.9877;1.3798,.6104,2.1504;2.571,.9431,.4505;-.7012,-1.5416,-1.4725;3.4886,-.3575,.3924;1.6488,.7355,-.8508;1.2759,-2.4276,-.7719;3.2341,2.2732,.538;-.1141,-1.2133,.6639;-2.0482,.1039,1.3392;-1.3388,-.5787,.4696;.7332,-1.1069,1.824;-1.682,-.7963,-.8641;.2871,-1.7905,-.5274;-2.8419,-.2822,-1.3841;-3.6054,.4504,-.4621;-3.1966,.6216,.858;4.1953,-.7715,-.8157;.7491,1.7789,-1.3139;.1678,-1.351,2.7225;1.5657,-1.7962,1.7088;-3.1416,-.423,-2.4139;-3.8039,1.1906,1.5513;4.7667,-1.6515,-.5284;4.8675,.0216,-1.1477;3.4768,-1.0253,-1.5942;.2803,1.3858,-2.2135;1.3107,2.6846,-1.546;-.0106,1.9874,-.5572; 0.000000 7.237837 0.000000 7.825861 2.102221 0.000000 5.206924 4.699647 4.536420 0.000000 8.849978 2.911065 1.592766 4.736501 0.000000 6.782370 3.015819 1.608458 3.330743 2.474948 0.000000 7.341077 4.216592 3.812225 2.276914 3.246088 3.185903 0.000000 8.561452 2.966966 1.488765 5.837931 2.646971 2.608993 5.258094 0.000000 5.784490 2.786946 3.450431 2.239764 3.712917 3.033089 2.338408 4.835455 0.000000 3.997645 3.558883 4.778245 3.525377 5.636128 4.343153 4.681344 5.766325 2.435525 0.000000 4.413038 3.410181 4.195575 2.259553 4.833059 3.520808 3.434511 5.389728 1.392856 1.313612 0.000000 6.880377 1.863781 3.076796 3.621200 3.194272 3.374494 2.962667 4.396941 1.440510 3.072000 2.531022 0.000000 3.962275 4.521050 4.779284 1.373891 5.339112 3.666090 3.379060 5.962832 2.228566 2.408158 1.394245 3.626965 0.000000 6.181337 3.758797 3.693906 1.389900 3.626161 2.887733 1.201356 5.131578 1.383254 3.539357 2.259634 2.489043 2.231348 0.000000 2.730407 5.577781 5.845221 2.485284 6.575475 4.635272 4.683290 6.866001 3.535788 2.862815 2.404944 4.873708 1.371216 3.577645 0.000000 1.756774 5.630517 6.262908 3.663833 7.190836 5.276238 5.674984 7.148548 4.027974 2.406184 2.658001 5.145346 2.327146 4.491949 1.403490 0.000000 2.720795 4.755358 5.790941 4.042054 6.772555 5.139138 5.653063 6.647100 3.592491 1.348443 2.245717 4.400428 2.696372 4.458026 2.443364 1.392571 0.000000 9.515769 4.316782 2.679830 5.000027 1.459621 2.959256 3.356751 3.467948 4.577760 6.662754 5.684678 4.366595 5.877537 4.049140 7.077059 7.903777 7.706031 0.000000 5.907440 3.709988 2.670388 3.626871 3.870482 1.453452 4.273787 3.138350 3.689094 4.203494 3.619163 4.263093 3.569863 3.684038 4.140987 4.631625 4.650255 4.316153 0.000000 6.933647 2.375544 4.024945 4.288257 4.176569 4.394880 3.820661 5.225741 2.082364 2.990143 2.818044 1.089255 4.073393 3.281632 5.202376 5.255830 4.322788 5.392170 5.140616 0.000000 7.794764 2.453760 3.177684 3.914614 2.738671 3.601095 2.576201 4.551241 2.062386 4.099647 3.384287 1.086921 4.262219 2.575954 5.593295 6.041523 5.408192 3.786619 4.752298 1.783138 0.000000 2.913285 6.507157 6.534888 2.844831 7.199935 5.170343 5.121323 7.525459 4.388919 3.944525 3.404298 5.782817 2.161444 4.145442 1.081719 2.188057 3.435123 7.517023 4.603856 6.180254 6.406291 0.000000 2.859042 5.250367 6.474046 5.122097 7.544596 5.975738 6.655300 7.192535 4.492300 2.075664 3.221451 5.092947 3.779549 5.472192 3.422231 2.154368 1.083178 8.569780 5.411597 4.858613 6.146393 4.331957 0.000000 10.290669 4.874806 3.537164 5.549918 2.038653 3.939992 3.584389 4.346218 5.043485 7.281054 6.278881 4.701094 6.513818 4.481784 7.778079 8.632243 8.396691 1.087893 5.340995 5.639931 3.908098 8.222269 9.266058 0.000000 10.052972 4.836111 2.945675 5.793005 2.101688 3.310243 4.363404 3.252563 5.442712 7.349727 6.441546 5.215076 6.606380 4.964668 7.718929 8.511369 8.331393 1.091341 4.480681 6.240927 4.729287 8.120664 9.156664 1.786932 0.000000 8.892247 4.592943 2.979263 4.211535 2.095945 2.644764 2.736182 3.935170 4.246097 6.356618 5.258217 4.383893 5.215214 3.449304 6.365705 7.322390 7.297982 1.089394 3.922067 5.448805 3.893199 6.696080 8.234944 1.786628 1.797034 0.000000 5.539889 4.566544 3.541238 3.175275 4.485931 2.037788 4.196581 4.133211 3.897428 4.436993 3.698634 4.766534 3.230017 3.596078 3.635619 4.363569 4.701787 4.683549 1.087917 5.645031 5.211702 3.875683 5.558102 5.673943 4.902985 4.051556 0.000000 6.627786 4.239153 2.933819 4.681262 4.213701 2.096830 5.170551 2.865665 4.701822 5.125154 4.661769 5.105480 4.640911 4.702297 5.106071 5.507715 5.509216 4.560583 1.090725 5.984339 5.544029 5.498480 6.163227 5.637520 4.460985 4.296247 1.787211 0.000000 5.189939 3.340708 2.961576 3.710584 4.317980 2.099289 4.603551 3.436503 3.427207 3.360918 3.066483 3.974643 3.261360 3.789672 3.721629 3.910731 3.744160 5.036687 1.092302 4.683257 4.683453 4.365773 4.412488 6.005471 5.292303 4.723755 1.785942 1.791596 0.000000 C9H10ClN2O5PS 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 0 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2457,-.6075,-.7101;-1.6242,-1.4576,1.4037;-2.5679,-.9089,-.3928;.8147,2.1134,-.4364;-3.5263,.2829,.0521;-1.4939,-.1269,-1.2995;-1.2738,2.604,.3265;-3.1777,-2.1029,-1.0403;-.0308,.8183,1.1836;1.8547,-.7074,1.4047;1.2354,.3246,.8784;-1.0166,.1908,2.0259;1.7396,1.1447,-.13;-.2983,1.904,.3693;2.9789,.914,-.6697;3.6471,-.1882,-.1143;3.0776,-.9596,.8956;-4.087,1.2406,-.896;-.4966,-.8434,-2.077;-.5845,-.0377,2.9994;-1.8565,.8711,2.1415;3.4038,1.5225,-1.4566;3.6138,-1.8051,1.3091;-4.7291,1.8898,-.3045;-4.6747,.7189,-1.6533;-3.285,1.8183,-1.354;.0678,-.0796,-2.6077;-.9829,-1.5144,-2.7862;.1664,-1.4063,-1.4161; 0.5877502 0.1788692 0.1701455 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= 516 515 516 516 516 MxSgAt= 29 MxSgA2= 29. 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= 502 RedAO= T EigKep= 3.23D-06 NBF= 502 NBsUse= 501 1.00D-06 EigRej= 9.22D-07 NBFU= 501 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= 518 516 516 516 518 MxSgAt= 29 MxSgA2= 29. 1 1.85825410e+00 8.85226028e-01 -2.61437806e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 16 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.011947396 0.006767826 -0.005401206 -0.000113556 0.006254746 0.011302740 -0.002371015 -0.006848139 0.004335490 -0.002228283 -0.004701785 -0.017203662 -0.000893319 -0.001564551 0.004262638 0.002913104 -0.005403943 -0.003863232 0.011796517 -0.008544595 -0.001431088 0.006851624 0.011733128 -0.001664665 0.000922450 -0.002247332 0.004202006 0.002397136 0.002862469 0.011430856 -0.001400099 -0.000900123 -0.001676028 0.002091008 -0.007025240 0.005618387 -0.006614778 0.004593585 -0.000589566 0.004043997 -0.000886120 0.005525046 -0.001409388 -0.001272347 -0.005718403 0.005382301 -0.003430051 0.001460849 -0.006449658 0.005572763 0.002539790 0.007165947 -0.003924657 -0.010178755 -0.008394745 0.009713782 -0.004662136 -0.001208511 0.001068106 0.000560089 0.001039981 0.000103275 -0.002274525 0.000032866 -0.000232009 -0.000263550 -0.000829281 0.000557808 0.000042238 0.000068636 -0.001253670 0.001406994 0.000802691 0.002002237 0.000932480 -0.003124173 0.000148357 0.000332909 -0.000437437 -0.002023560 -0.000953542 0.002093594 0.000151836 0.000026409 -0.000180212 -0.001271794 0.001901439 0.017203662 0.005012441 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2034.79293606859 -2034.79293893563 -0.000002867033 -2034.79293891289 0.000000022740 -2034.79293897274 -0.000000059848 -2034.79293897334 -0.000000000604 -2034.79293897375 -0.000000000414 -2034.79293897383 -0.000000000076 -2034.79293897 7 2.029475709577e+03 -8.827916922363e+03 2.752460806165e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549194615 LenY= 7548922653 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) PT29025.400S 2024-09-21T19:35:00.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H 0.432808 -0.056891 0.187142 -0.128306 -0.243652 -0.323142 -0.401489 -0.185941 0.192862 -0.174472 -0.038934 -0.462658 -0.103388 0.268824 -0.314349 0.316790 -0.416917 -0.318863 -0.287694 0.248561 0.274042 0.201889 0.181124 0.187411 0.189923 0.189536 0.184483 0.203401 0.197901 -0.00000 -101.57041 -88.87370 -77.20005 -19.21885 -19.16909 -19.16808 -19.13742 -19.10794 -14.40193 -14.34672 -10.35930 -10.27515 -10.27022 -10.26610 -10.26002 -10.23370 -10.22887 -10.22656 -10.22258 -9.48481 -7.96054 -7.24953 -7.23957 -7.23929 -6.68169 -5.92424 -5.92062 -5.91439 -4.84411 -4.84348 -4.84210 -1.16972 -1.09881 -1.07377 -1.04861 -1.01707 -0.99155 -0.96955 -0.89346 -0.82979 -0.81505 -0.76898 -0.74517 -0.71296 -0.70573 -0.68239 -0.66415 -0.62901 -0.58558 -0.57856 -0.55727 -0.53659 -0.52900 -0.52299 -0.50228 -0.49035 -0.48311 -0.47570 -0.46575 -0.45971 -0.45677 -0.45092 -0.44807 -0.43970 -0.43300 -0.43029 -0.42525 -0.39682 -0.38841 -0.37945 -0.36686 -0.36319 -0.34354 -0.33962 -0.33107 -0.32890 -0.32406 -0.31682 -0.31453 -0.30596 -0.30013 -0.27616 -0.24889 -0.06010 -0.03456 -0.01968 -0.00943 -0.00225 0.00323 0.00989 0.01369 0.02427 0.02646 0.02778 0.03282 0.03980 0.04400 0.05011 0.05466 0.05484 0.05964 0.06285 0.06715 0.06957 0.07774 0.08023 0.08501 0.08698 0.08865 0.09392 0.10083 0.10403 0.10618 0.10953 0.11018 0.11396 0.11981 0.12180 0.12445 0.12803 0.13271 0.13513 0.13944 0.14136 0.14552 0.15106 0.15297 0.15696 0.15888 0.16463 0.16831 0.17114 0.17918 0.18378 0.18568 0.18787 0.19181 0.19549 0.19818 0.20076 0.20622 0.21052 0.21497 0.21527 0.21906 0.22086 0.22668 0.22756 0.23272 0.23856 0.24040 0.24823 0.24974 0.25471 0.26534 0.26795 0.26843 0.27275 0.27671 0.27776 0.28033 0.28490 0.28786 0.29174 0.29961 0.30131 0.30651 0.30927 0.31529 0.31568 0.31843 0.32750 0.32897 0.33357 0.33827 0.33891 0.34274 0.34601 0.35813 0.36262 0.36525 0.37493 0.38117 0.38876 0.39308 0.39821 0.40295 0.40612 0.41339 0.42837 0.43383 0.44141 0.45454 0.45621 0.46072 0.46657 0.47847 0.49167 0.49712 0.50129 0.50762 0.52880 0.53711 0.54309 0.55468 0.55826 0.56281 0.57380 0.58610 0.58970 0.59351 0.61319 0.61801 0.62414 0.63243 0.63605 0.65095 0.65178 0.65779 0.66565 0.67127 0.67697 0.68449 0.68822 0.69449 0.70462 0.71918 0.72697 0.73649 0.74073 0.74952 0.75408 0.76587 0.77542 0.78204 0.79695 0.80243 0.81968 0.82233 0.83150 0.84611 0.84903 0.85599 0.86044 0.87078 0.87928 0.89311 0.90631 0.91124 0.92196 0.92656 0.93605 0.94275 0.94470 0.95191 0.96482 0.97644 0.97927 0.99051 0.99938 1.00907 1.01211 1.03355 1.04728 1.06027 1.06292 1.07830 1.08322 1.08965 1.10047 1.10599 1.11458 1.11898 1.13894 1.14333 1.15255 1.16330 1.16838 1.17961 1.18829 1.19113 1.20781 1.21650 1.23182 1.23992 1.24811 1.25717 1.26514 1.27307 1.28425 1.29608 1.31090 1.32890 1.34547 1.36228 1.39128 1.40154 1.41517 1.41884 1.44090 1.46203 1.47386 1.48314 1.49929 1.51376 1.53632 1.55647 1.56136 1.57571 1.58271 1.59078 1.59675 1.60193 1.61908 1.62993 1.63736 1.64516 1.65842 1.66901 1.67888 1.69174 1.69650 1.70827 1.71288 1.72840 1.73935 1.74385 1.75988 1.76588 1.78859 1.80728 1.82906 1.83387 1.84064 1.85064 1.85882 1.87570 1.88640 1.89579 1.90222 1.91682 1.93341 1.96766 1.97035 1.99374 2.00262 2.01727 2.02201 2.03671 2.04195 2.05536 2.07586 2.10909 2.12943 2.14419 2.15816 2.16923 2.18675 2.19443 2.20659 2.21999 2.24252 2.26583 2.27788 2.36775 2.37847 2.43976 2.44689 2.44978 2.46390 2.49858 2.50543 2.50804 2.52492 2.52740 2.53017 2.54363 2.55140 2.57136 2.57447 2.61378 2.63117 2.64058 2.66470 2.66902 2.68430 2.70823 2.71973 2.74053 2.75850 2.76866 2.77965 2.78994 2.79161 2.82312 2.82996 2.83926 2.84674 2.85615 2.86507 2.87369 2.87805 2.89999 2.90956 2.94015 2.94169 2.95855 2.97807 2.99953 3.01434 3.02077 3.04022 3.06208 3.07149 3.08475 3.09242 3.10213 3.11208 3.14521 3.15595 3.18759 3.20851 3.22689 3.25794 3.27914 3.36461 3.37279 3.42452 3.46143 3.50420 3.57000 3.58579 3.59208 3.60856 3.69351 3.71551 3.75719 3.78111 3.79356 3.79948 3.81603 3.82258 3.93541 3.95113 3.95717 3.98145 4.02648 4.03736 4.08040 4.14096 4.37600 4.51911 4.85374 4.94906 5.00364 5.02354 5.03075 5.06172 5.07211 5.11495 5.12592 5.17524 5.20003 5.23449 5.26946 5.44352 5.45044 5.49198 5.75540 5.93028 7.27622 7.94772 9.77180 13.95864 13.99074 14.11181 17.35414 17.46769 17.47420 23.61102 23.83505 23.84213 23.87115 23.90957 23.93553 23.99432 24.01776 24.11801 25.82577 26.08048 26.61101 35.53949 35.70171 49.88273 49.89947 49.92177 49.93008 50.04680 163.38201 189.14171 215.76342 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H 0.421674 0.005306 0.184454 -0.141931 -0.242980 -0.329795 -0.383386 -0.243246 0.221601 -0.141559 -0.236726 -0.512048 -0.046317 0.272734 -0.282152 0.356556 -0.413778 -0.301704 -0.274783 0.256369 0.276011 0.204293 0.185339 0.188131 0.192521 0.196989 0.186901 0.203246 0.198280 -0.00000 1.80450382e+00 1.18732917e+00 -4.96856483e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5866 3.0179 -0.0126 5.4904 -138.7577 -149.0640 -120.8376 -12.2624 -2.8609 -2.3106 -2.5379 -12.8442 15.3821 -12.2624 -2.8609 -2.3106 -29.4827 2.1927 -7.7132 43.8183 77.2967 -8.7054 -9.1203 13.6456 2.3719 10.1845 -6090.2259 -1496.6677 -980.0514 -283.8333 43.4508 -71.3440 -23.6201 -25.3735 18.9473 -1290.4966 -1170.5801 -405.5762 -108.6579 -23.9866 -25.0781 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2034.792939 8.803E-9 1.493E-5 -1.7738062,-5.4164638,7.1902701,-8.0938968,-4.1208661,-8.8755102 C01 [X(C9H10Cl1N2O5P1S1)] -1.7582342 -0.9609996 -0.8069086 0.000015493 -0.000014370 0.000007387 0.000011590 0.000003601 -0.000013740 -0.000017287 0.000038118 -0.000043464 -0.000018093 0.000007813 0.000034913 0.000010222 -0.000009034 0.000031142 -0.000012405 0.000014366 0.000032139 0.000001136 0.000008486 0.000004286 -0.000012333 -0.000020895 -0.000011959 0.000016953 0.000021526 -0.000000491 0.000000812 0.000002648 -0.000008474 -0.000002318 0.000003431 0.000031284 -0.000021019 0.000006364 -0.000008653 0.000024321 -0.000024862 -0.000035053 -0.000011581 -0.000016319 0.000005314 0.000009224 -0.000008970 0.000016055 -0.000027217 0.000007606 -0.000005830 0.000012545 -0.000001997 0.000006141 0.000002394 -0.000002954 -0.000031850 0.000027877 -0.000019153 -0.000007107 0.000004639 0.000007251 0.000007425 0.000006457 0.000010482 0.000010798 -0.000006204 -0.000008826 0.000006099 -0.000000067 0.000004425 0.000000506 0.000000095 0.000003765 0.000001459 -0.000002194 -0.000000685 -0.000004094 0.000002367 -0.000004063 0.000002839 -0.000005129 -0.000005272 -0.000005853 -0.000005510 -0.000002426 -0.000012123 -0.000004770 -0.000000053 -0.000009097 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1181,1.1727,-.9877;1.3798,.6104,2.1504;2.571,.9431,.4505;-.7012,-1.5416,-1.4725;3.4886,-.3575,.3924;1.6488,.7355,-.8508;1.2759,-2.4276,-.7719;3.2341,2.2732,.538;-.1141,-1.2133,.6639;-2.0482,.1039,1.3392;-1.3388,-.5787,.4696;.7332,-1.1069,1.824;-1.682,-.7963,-.8641;.2871,-1.7905,-.5274;-2.8419,-.2822,-1.3841;-3.6054,.4504,-.4621;-3.1966,.6216,.858;4.1953,-.7715,-.8157;.7491,1.7789,-1.3139;.1678,-1.351,2.7225;1.5657,-1.7962,1.7088;-3.1416,-.423,-2.4139;-3.8039,1.1906,1.5513;4.7667,-1.6515,-.5284;4.8675,.0216,-1.1477;3.4768,-1.0253,-1.5943;.2803,1.3858,-2.2135;1.3107,2.6846,-1.546;-.0106,1.9874,-.5572; Gaussian 16 GINC-FLAMENCA ALCAMI Optimization Azamethiphos CONF31 octanol EM64L-G16RevC.01 81 C1[X(C9H10ClN2O5PS)] 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 0 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1181,1.1727,-.9877;1.3798,.6104,2.1504;2.571,.9431,.4505;-.7012,-1.5416,-1.4725;3.4886,-.3575,.3924;1.6488,.7355,-.8508;1.2759,-2.4276,-.7719;3.2341,2.2732,.538;-.1141,-1.2133,.6639;-2.0482,.1039,1.3392;-1.3388,-.5787,.4696;.7332,-1.1069,1.824;-1.682,-.7963,-.8641;.2871,-1.7905,-.5274;-2.8419,-.2822,-1.3841;-3.6054,.4504,-.4621;-3.1966,.6216,.858;4.1953,-.7715,-.8157;.7491,1.7789,-1.3139;.1678,-1.351,2.7225;1.5657,-1.7962,1.7088;-3.1416,-.423,-2.4139;-3.8039,1.1906,1.5513;4.7667,-1.6515,-.5284;4.8675,.0216,-1.1477;3.4768,-1.0253,-1.5942;.2803,1.3858,-2.2135;1.3107,2.6846,-1.546;-.0106,1.9874,-.5572; Optimization Azamethiphos CONF31 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 1 2 2 3 3 3 4 4 5 6 7 9 9 9 10 10 11 12 12 13 15 15 16 17 18 18 18 19 19 19 16 3 12 5 6 8 13 14 18 19 14 11 12 14 11 17 13 20 21 15 16 22 17 23 24 25 26 27 28 29 1.7568 2.1022 1.8638 1.5928 1.6085 1.4888 1.3739 1.3899 1.4596 1.4535 1.2014 1.3929 1.4405 1.3833 1.3136 1.3484 1.3942 1.0893 1.0869 1.3712 1.4035 1.0817 1.3926 1.0832 1.0879 1.0913 1.0894 1.0879 1.0907 1.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 2 2 2 5 5 6 13 3 3 11 11 12 11 9 9 10 2 2 2 9 9 20 4 4 11 4 4 7 13 13 16 1 1 15 10 10 16 5 5 5 24 24 25 6 6 6 27 27 28 2 3 3 3 3 3 3 4 5 6 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 5 6 8 6 8 8 14 18 19 12 14 14 17 10 13 13 9 20 21 20 21 21 11 15 15 7 9 9 16 22 22 15 17 17 16 23 23 24 25 26 25 26 26 27 28 29 28 29 29 101.5849 103.1021 107.9903 110.2562 101.2696 118.3654 114.7266 107.6744 122.7315 121.332 126.5715 108.9682 123.6261 115.0389 128.2635 106.1839 125.5503 114.4014 104.0114 109.7015 110.0267 108.5646 110.0475 109.4245 129.741 120.8304 122.8042 107.7356 129.4433 114.0012 123.1336 122.8645 119.1114 119.0685 121.8201 122.7588 116.7934 120.4477 105.3765 110.1136 109.7705 110.1659 110.2848 110.9845 105.7136 110.1938 110.2956 110.2362 110.0008 110.3086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 12 3 3 3 2 6 8 2 5 8 14 14 13 13 3 3 3 3 3 3 12 12 14 14 11 11 11 14 14 14 11 11 12 12 17 17 11 11 9 9 10 10 4 4 11 11 13 13 22 22 1 1 15 15 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 3 3 3 12 12 12 5 5 5 6 6 6 13 13 14 14 18 18 18 19 19 19 11 11 11 11 12 12 12 12 12 12 14 14 14 14 11 11 17 17 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 5 6 8 9 20 21 18 18 18 19 19 19 11 15 7 9 24 25 26 27 28 29 10 13 10 13 2 20 21 2 20 21 4 7 4 7 9 13 16 23 4 15 4 15 16 22 16 22 1 17 1 17 10 23 10 23 -50.6924 55.9588 -177.9818 -64.1359 175.8121 58.1255 161.3324 49.6337 -76.6865 80.0663 -172.0109 -43.3215 -0.7348 178.5281 179.7802 1.1478 177.2164 58.435 -64.0376 178.3619 59.2621 -62.7644 -9.0057 170.4568 -178.7796 0.6829 -62.6129 54.0237 174.5082 105.7547 -137.6087 -17.1242 -1.14 -179.6515 -171.2805 10.2079 179.2687 -0.0968 -0.0709 -179.9747 0.0374 -179.3026 179.5187 0.1787 -179.2686 0.4453 -0.078 179.6358 179.8697 -0.0783 0.155 -179.793 -179.7854 0.115 0.1626 -179.937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00128 0.00211 0.00349 0.00571 0.00672 0.00866 0.01195 0.01492 0.01674 0.01899 0.02196 0.02341 0.02852 0.03088 0.03261 0.03571 0.03630 0.05126 0.05771 0.07224 0.08304 0.08345 0.08349 0.08384 0.08991 0.10350 0.10480 0.10982 0.11469 0.12012 0.12274 0.12829 0.13650 0.13868 0.14501 0.14969 0.15422 0.16210 0.16510 0.17832 0.18291 0.18561 0.18712 0.18763 0.18894 0.18970 0.19974 0.21480 0.21649 0.23928 0.25283 0.25541 0.25772 0.27591 0.30120 0.30501 0.31877 0.31959 0.33646 0.33977 0.34311 0.34322 0.34518 0.35203 0.35249 0.35475 0.35830 0.36422 0.36664 0.37378 0.38194 0.39025 0.39471 0.42953 0.43564 0.45964 0.52024 0.56636 0.58596 0.83903 0.85863 Angle between quadratic step and forces= 74.57 degrees. 1 2 0.00068786 0.00000054 0.00000047 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 3.31982 3.97262 3.52203 3.00989 3.03955 2.81336 2.59628 2.62653 2.75828 2.74663 2.27023 2.63212 2.72217 2.61397 2.48237 2.54819 2.63474 2.05839 2.05398 2.59122 2.65221 2.04415 2.63158 2.04691 2.05582 2.06234 2.05866 2.05587 2.06117 2.06415 1.77299 1.79947 1.88479 1.92433 1.76749 2.06587 2.00236 1.87927 2.14207 2.11764 2.20909 1.90185 2.15768 2.00781 2.23862 1.85326 2.19127 1.99668 1.81534 1.91465 1.92033 1.89481 1.92069 1.90982 2.26441 2.10889 2.14334 1.88034 2.25921 1.98970 2.14909 2.14439 2.07889 2.07814 2.12616 2.14254 2.03843 2.10221 1.83917 1.92185 1.91586 1.92276 1.92483 1.93704 1.84505 1.92324 1.92502 1.92398 1.91988 1.92525 -0.88475 0.97666 -3.10637 -1.11938 3.06850 1.01448 2.81578 0.86627 -1.33843 1.39742 -3.00216 -0.75610 -0.01283 3.11590 3.13776 0.02003 3.09301 1.01988 -1.11767 3.11300 1.03432 -1.09545 -0.15718 2.97503 -3.12029 0.01192 -1.09280 0.94289 3.04574 1.84577 -2.40173 -0.29887 -0.01990 -3.13551 -2.98941 0.17816 3.12883 -0.00169 -0.00124 -3.14115 0.00065 -3.12942 3.13319 0.00312 -3.12883 0.00777 -0.00136 3.13524 3.13932 -0.00137 0.00270 -3.13798 -3.13785 0.00201 0.00284 -3.14049 -0.00002 -0.00001 0.00000 0.00002 -0.00004 -0.00003 -0.00003 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00005 0.00002 0.00011 -0.00014 -0.00005 -0.00011 -0.00003 0.00012 -0.00010 -0.00000 -0.00003 -0.00008 -0.00003 -0.00003 -0.00001 0.00005 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00003 -0.00005 0.00000 0.00007 -0.00009 0.00004 0.00003 -0.00031 0.00010 -0.00000 0.00002 0.00007 0.00001 0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00007 0.00002 0.00006 -0.00004 0.00001 0.00005 -0.00006 0.00000 -0.00002 0.00002 0.00005 0.00002 -0.00007 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00003 -0.00006 -0.00002 0.00003 0.00004 0.00003 0.00006 -0.00001 -0.00003 -0.00003 -0.00002 -0.00048 -0.00040 -0.00039 0.00031 0.00027 0.00034 -0.00015 -0.00013 -0.00018 0.00105 0.00110 0.00106 -0.00005 0.00003 0.00013 -0.00000 -0.00148 -0.00145 -0.00149 -0.00106 -0.00107 -0.00108 0.00047 0.00046 -0.00006 -0.00008 -0.00046 -0.00042 -0.00042 0.00014 0.00018 0.00018 0.00005 -0.00009 -0.00046 -0.00060 -0.00001 0.00001 -0.00000 -0.00002 0.00008 0.00000 0.00006 -0.00001 -0.00008 -0.00006 0.00001 0.00003 -0.00002 -0.00001 -0.00004 -0.00003 0.00001 0.00003 0.00000 0.00002 -0.00010 -0.00005 0.00002 0.00011 -0.00014 -0.00005 -0.00011 -0.00003 0.00012 -0.00010 -0.00000 -0.00003 -0.00008 -0.00003 -0.00003 -0.00001 0.00005 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00003 -0.00005 0.00000 0.00007 -0.00009 0.00004 0.00003 -0.00031 0.00010 -0.00000 0.00002 0.00007 0.00001 0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00007 0.00002 0.00006 -0.00004 0.00001 0.00005 -0.00006 0.00000 -0.00002 0.00002 0.00005 0.00002 -0.00007 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00003 -0.00006 -0.00002 0.00003 0.00004 0.00003 0.00006 -0.00001 -0.00003 -0.00003 -0.00002 -0.00048 -0.00040 -0.00039 0.00031 0.00027 0.00034 -0.00015 -0.00013 -0.00018 0.00105 0.00110 0.00106 -0.00005 0.00003 0.00013 -0.00000 -0.00148 -0.00145 -0.00149 -0.00106 -0.00107 -0.00108 0.00047 0.00046 -0.00006 -0.00008 -0.00046 -0.00042 -0.00042 0.00014 0.00018 0.00018 0.00005 -0.00009 -0.00046 -0.00060 -0.00001 0.00001 -0.00000 -0.00002 0.00008 0.00000 0.00006 -0.00001 -0.00008 -0.00006 0.00001 0.00003 -0.00002 -0.00001 -0.00004 -0.00003 0.00001 0.00003 0.00000 0.00002 3.31972 3.97257 3.52206 3.01000 3.03941 2.81331 2.59617 2.62650 2.75841 2.74653 2.27023 2.63209 2.72208 2.61394 2.48234 2.54817 2.63479 2.05840 2.05399 2.59121 2.65223 2.04416 2.63158 2.04691 2.05582 2.06233 2.05864 2.05587 2.06117 2.06415 1.77303 1.79951 1.88473 1.92434 1.76756 2.06578 2.00239 1.87930 2.14176 2.11774 2.20908 1.90188 2.15775 2.00782 2.23863 1.85322 2.19129 1.99668 1.81536 1.91459 1.92035 1.89487 1.92065 1.90982 2.26446 2.10883 2.14334 1.88032 2.25923 1.98975 2.14911 2.14432 2.07889 2.07816 2.12613 2.14255 2.03844 2.10220 1.83914 1.92188 1.91580 1.92274 1.92486 1.93708 1.84508 1.92331 1.92501 1.92396 1.91984 1.92523 -0.88523 0.97626 -3.10676 -1.11907 3.06877 1.01482 2.81563 0.86614 -1.33861 1.39847 -3.00106 -0.75505 -0.01287 3.11594 3.13789 0.02003 3.09153 1.01843 -1.11915 3.11195 1.03324 -1.09653 -0.15671 2.97549 -3.12035 0.01184 -1.09326 0.94247 3.04532 1.84591 -2.40154 -0.29869 -0.01985 -3.13560 -2.98987 0.17756 3.12882 -0.00168 -0.00124 -3.14117 0.00073 -3.12942 3.13325 0.00311 -3.12890 0.00771 -0.00135 3.13527 3.13930 -0.00137 0.00267 -3.13801 -3.13784 0.00203 0.00284 -3.14047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.002989 0.000688 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.839784e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 521 A 502 A 502 809 521 83 83 2011.2205819950 29 29 29 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 -0.0373156355 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.237837 0.000000 7.825861 2.102221 0.000000 5.206924 4.699647 4.536420 0.000000 8.849978 2.911065 1.592766 4.736501 0.000000 6.782370 3.015819 1.608458 3.330743 2.474948 0.000000 7.341077 4.216592 3.812225 2.276914 3.246088 3.185903 0.000000 8.561452 2.966966 1.488765 5.837931 2.646971 2.608993 5.258094 0.000000 5.784490 2.786946 3.450431 2.239764 3.712917 3.033089 2.338408 4.835455 0.000000 3.997645 3.558883 4.778245 3.525377 5.636128 4.343153 4.681344 5.766325 2.435525 0.000000 4.413038 3.410181 4.195575 2.259553 4.833059 3.520808 3.434511 5.389728 1.392856 1.313612 0.000000 6.880377 1.863781 3.076796 3.621200 3.194272 3.374494 2.962667 4.396941 1.440510 3.072000 2.531022 0.000000 3.962275 4.521050 4.779284 1.373891 5.339112 3.666090 3.379060 5.962832 2.228566 2.408158 1.394245 3.626965 0.000000 6.181337 3.758797 3.693906 1.389900 3.626161 2.887733 1.201356 5.131578 1.383254 3.539357 2.259634 2.489043 2.231348 0.000000 2.730407 5.577781 5.845221 2.485284 6.575475 4.635272 4.683290 6.866001 3.535788 2.862815 2.404944 4.873708 1.371216 3.577645 0.000000 1.756774 5.630517 6.262908 3.663833 7.190836 5.276238 5.674984 7.148548 4.027974 2.406184 2.658001 5.145346 2.327146 4.491949 1.403490 0.000000 2.720795 4.755358 5.790941 4.042054 6.772555 5.139138 5.653063 6.647100 3.592491 1.348443 2.245717 4.400428 2.696372 4.458026 2.443364 1.392571 0.000000 9.515769 4.316782 2.679830 5.000027 1.459621 2.959256 3.356751 3.467948 4.577760 6.662754 5.684678 4.366595 5.877537 4.049140 7.077059 7.903777 7.706031 0.000000 5.907440 3.709988 2.670388 3.626871 3.870482 1.453452 4.273787 3.138350 3.689094 4.203494 3.619163 4.263093 3.569863 3.684038 4.140987 4.631625 4.650255 4.316153 0.000000 6.933647 2.375544 4.024945 4.288257 4.176569 4.394880 3.820661 5.225741 2.082364 2.990143 2.818044 1.089255 4.073393 3.281632 5.202376 5.255830 4.322788 5.392170 5.140616 0.000000 7.794764 2.453760 3.177684 3.914614 2.738671 3.601095 2.576201 4.551241 2.062386 4.099647 3.384287 1.086921 4.262219 2.575954 5.593295 6.041523 5.408192 3.786619 4.752298 1.783138 0.000000 2.913285 6.507157 6.534888 2.844831 7.199935 5.170343 5.121323 7.525459 4.388919 3.944525 3.404298 5.782817 2.161444 4.145442 1.081719 2.188057 3.435123 7.517023 4.603856 6.180254 6.406291 0.000000 2.859042 5.250367 6.474046 5.122097 7.544596 5.975738 6.655300 7.192535 4.492300 2.075664 3.221451 5.092947 3.779549 5.472192 3.422231 2.154368 1.083178 8.569780 5.411597 4.858613 6.146393 4.331957 0.000000 10.290669 4.874806 3.537164 5.549918 2.038653 3.939992 3.584389 4.346218 5.043485 7.281054 6.278881 4.701094 6.513818 4.481784 7.778079 8.632243 8.396691 1.087893 5.340995 5.639931 3.908098 8.222269 9.266058 0.000000 10.052972 4.836111 2.945675 5.793005 2.101688 3.310243 4.363404 3.252563 5.442712 7.349727 6.441546 5.215076 6.606380 4.964668 7.718929 8.511369 8.331393 1.091341 4.480681 6.240927 4.729287 8.120664 9.156664 1.786932 0.000000 8.892247 4.592943 2.979263 4.211535 2.095945 2.644764 2.736182 3.935170 4.246097 6.356618 5.258217 4.383893 5.215214 3.449304 6.365705 7.322390 7.297982 1.089394 3.922067 5.448805 3.893199 6.696080 8.234944 1.786628 1.797034 0.000000 5.539889 4.566544 3.541238 3.175275 4.485931 2.037788 4.196581 4.133211 3.897428 4.436993 3.698634 4.766534 3.230017 3.596078 3.635619 4.363569 4.701787 4.683549 1.087917 5.645031 5.211702 3.875683 5.558102 5.673943 4.902985 4.051556 0.000000 6.627786 4.239153 2.933819 4.681262 4.213701 2.096830 5.170551 2.865665 4.701822 5.125154 4.661769 5.105480 4.640911 4.702297 5.106071 5.507715 5.509216 4.560583 1.090725 5.984339 5.544029 5.498480 6.163227 5.637520 4.460985 4.296247 1.787211 0.000000 5.189939 3.340708 2.961576 3.710584 4.317980 2.099289 4.603551 3.436503 3.427207 3.360918 3.066483 3.974643 3.261360 3.789672 3.721629 3.910731 3.744160 5.036687 1.092302 4.683257 4.683453 4.365773 4.412488 6.005471 5.292303 4.723755 1.785942 1.791596 0.000000 C9H10ClN2O5PS 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 0 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2457,-.6075,-.7101;-1.6242,-1.4576,1.4037;-2.5679,-.9089,-.3928;.8147,2.1134,-.4364;-3.5263,.2829,.0521;-1.4939,-.1269,-1.2995;-1.2738,2.604,.3265;-3.1777,-2.1029,-1.0403;-.0308,.8183,1.1836;1.8547,-.7074,1.4047;1.2354,.3246,.8784;-1.0166,.1908,2.0259;1.7396,1.1447,-.13;-.2983,1.904,.3693;2.9789,.914,-.6697;3.6471,-.1882,-.1143;3.0776,-.9596,.8956;-4.087,1.2406,-.896;-.4966,-.8434,-2.077;-.5845,-.0377,2.9994;-1.8565,.8711,2.1415;3.4038,1.5225,-1.4566;3.6138,-1.8051,1.3091;-4.7291,1.8898,-.3045;-4.6747,.7189,-1.6533;-3.285,1.8183,-1.354;.0678,-.0796,-2.6077;-.9829,-1.5144,-2.7862;.1664,-1.4063,-1.4161; 0.5877502 0.1788692 0.1701455 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= 502 RedAO= T EigKep= 3.23D-06 NBF= 502 NBsUse= 501 1.00D-06 EigRej= 9.22D-07 NBFU= 501 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= 518 518 518 518 518 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2034.79293897384 -2034.79293897 1 2.029475707584e+03 -8.827916929582e+03 2.752460815376e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549194615 LenY= 7548922653 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8951 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 87 IRICut= 217 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 3.85D-14 1.11D-09 XBig12= 2.30D+02 7.94D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.85D-14 1.11D-09 XBig12= 3.77D+01 7.91D-01. 87 vectors produced by pass 2 Test12= 3.85D-14 1.11D-09 XBig12= 3.55D-01 5.69D-02. 87 vectors produced by pass 3 Test12= 3.85D-14 1.11D-09 XBig12= 1.91D-03 4.18D-03. 87 vectors produced by pass 4 Test12= 3.85D-14 1.11D-09 XBig12= 8.33D-06 3.23D-04. 82 vectors produced by pass 5 Test12= 3.85D-14 1.11D-09 XBig12= 1.94D-08 1.46D-05. 41 vectors produced by pass 6 Test12= 3.85D-14 1.11D-09 XBig12= 3.42D-11 4.70D-07. 5 vectors produced by pass 7 Test12= 3.85D-14 1.11D-09 XBig12= 5.05D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 563 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.443 -35.157 231.443 -19.041 -17.961 213.312 326.510 -41.528 276.504 -21.998 -28.238 251.259 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16419.200S 2024-09-21T20:15:03.000 -101.57041 -88.87370 -77.20005 -19.21885 -19.16909 -19.16808 -19.13742 -19.10794 -14.40193 -14.34672 -10.35930 -10.27515 -10.27022 -10.26610 -10.26002 -10.23370 -10.22887 -10.22656 -10.22258 -9.48481 -7.96054 -7.24953 -7.23957 -7.23929 -6.68169 -5.92424 -5.92062 -5.91439 -4.84411 -4.84348 -4.84210 -1.16972 -1.09881 -1.07377 -1.04861 -1.01707 -0.99155 -0.96955 -0.89346 -0.82979 -0.81505 -0.76898 -0.74517 -0.71296 -0.70573 -0.68239 -0.66415 -0.62901 -0.58558 -0.57856 -0.55727 -0.53659 -0.52900 -0.52299 -0.50228 -0.49035 -0.48311 -0.47570 -0.46575 -0.45971 -0.45677 -0.45092 -0.44807 -0.43970 -0.43300 -0.43029 -0.42525 -0.39682 -0.38841 -0.37945 -0.36686 -0.36319 -0.34354 -0.33962 -0.33107 -0.32890 -0.32406 -0.31682 -0.31453 -0.30596 -0.30013 -0.27616 -0.24889 -0.06010 -0.03456 -0.01969 -0.00943 -0.00225 0.00323 0.00989 0.01369 0.02427 0.02646 0.02778 0.03282 0.03980 0.04400 0.05011 0.05466 0.05484 0.05964 0.06285 0.06715 0.06957 0.07774 0.08023 0.08501 0.08698 0.08865 0.09392 0.10083 0.10403 0.10618 0.10953 0.11018 0.11396 0.11981 0.12180 0.12445 0.12803 0.13271 0.13513 0.13944 0.14136 0.14552 0.15106 0.15297 0.15696 0.15888 0.16463 0.16831 0.17114 0.17918 0.18378 0.18568 0.18787 0.19181 0.19549 0.19818 0.20076 0.20622 0.21052 0.21497 0.21527 0.21906 0.22086 0.22668 0.22756 0.23272 0.23856 0.24040 0.24823 0.24974 0.25471 0.26534 0.26795 0.26843 0.27275 0.27671 0.27776 0.28033 0.28490 0.28786 0.29174 0.29961 0.30131 0.30651 0.30927 0.31529 0.31568 0.31843 0.32750 0.32897 0.33357 0.33827 0.33891 0.34274 0.34601 0.35813 0.36262 0.36525 0.37493 0.38117 0.38876 0.39308 0.39821 0.40295 0.40612 0.41339 0.42837 0.43383 0.44141 0.45454 0.45621 0.46072 0.46657 0.47847 0.49167 0.49712 0.50129 0.50762 0.52880 0.53711 0.54309 0.55468 0.55826 0.56281 0.57380 0.58610 0.58970 0.59351 0.61319 0.61801 0.62414 0.63243 0.63605 0.65095 0.65178 0.65779 0.66565 0.67127 0.67697 0.68449 0.68822 0.69449 0.70462 0.71918 0.72697 0.73649 0.74073 0.74952 0.75408 0.76587 0.77542 0.78204 0.79695 0.80243 0.81968 0.82233 0.83150 0.84611 0.84903 0.85599 0.86044 0.87078 0.87928 0.89311 0.90631 0.91124 0.92196 0.92656 0.93605 0.94275 0.94470 0.95191 0.96482 0.97644 0.97927 0.99051 0.99938 1.00907 1.01211 1.03355 1.04728 1.06027 1.06292 1.07830 1.08322 1.08965 1.10047 1.10599 1.11458 1.11898 1.13894 1.14333 1.15255 1.16330 1.16838 1.17961 1.18829 1.19113 1.20781 1.21650 1.23182 1.23992 1.24811 1.25717 1.26514 1.27307 1.28425 1.29608 1.31090 1.32890 1.34547 1.36228 1.39128 1.40154 1.41517 1.41884 1.44090 1.46203 1.47386 1.48314 1.49929 1.51376 1.53632 1.55647 1.56136 1.57571 1.58271 1.59078 1.59675 1.60193 1.61908 1.62993 1.63736 1.64516 1.65842 1.66901 1.67888 1.69174 1.69650 1.70827 1.71288 1.72840 1.73935 1.74385 1.75988 1.76588 1.78859 1.80728 1.82906 1.83387 1.84064 1.85064 1.85882 1.87570 1.88640 1.89579 1.90222 1.91682 1.93341 1.96766 1.97035 1.99374 2.00262 2.01727 2.02201 2.03671 2.04195 2.05536 2.07586 2.10909 2.12943 2.14419 2.15816 2.16923 2.18675 2.19443 2.20659 2.21999 2.24252 2.26583 2.27788 2.36775 2.37847 2.43976 2.44689 2.44978 2.46390 2.49858 2.50543 2.50804 2.52492 2.52740 2.53017 2.54363 2.55140 2.57136 2.57447 2.61378 2.63117 2.64058 2.66470 2.66902 2.68430 2.70823 2.71973 2.74053 2.75850 2.76866 2.77965 2.78994 2.79161 2.82312 2.82996 2.83926 2.84674 2.85615 2.86507 2.87369 2.87805 2.89999 2.90956 2.94015 2.94169 2.95855 2.97807 2.99953 3.01434 3.02077 3.04022 3.06208 3.07149 3.08475 3.09242 3.10213 3.11208 3.14521 3.15595 3.18759 3.20851 3.22689 3.25794 3.27914 3.36461 3.37279 3.42452 3.46143 3.50420 3.57000 3.58579 3.59208 3.60856 3.69351 3.71551 3.75719 3.78111 3.79356 3.79948 3.81603 3.82258 3.93541 3.95113 3.95717 3.98145 4.02648 4.03736 4.08040 4.14096 4.37600 4.51911 4.85374 4.94906 5.00364 5.02354 5.03075 5.06172 5.07211 5.11495 5.12592 5.17524 5.20003 5.23449 5.26946 5.44352 5.45044 5.49198 5.75540 5.93028 7.27622 7.94772 9.77180 13.95864 13.99074 14.11181 17.35414 17.46769 17.47420 23.61102 23.83505 23.84213 23.87115 23.90957 23.93553 23.99432 24.01776 24.11801 25.82577 26.08048 26.61101 35.53949 35.70171 49.88273 49.89947 49.92177 49.93008 50.04680 163.38201 189.14170 215.76342 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H 0.421674 0.005306 0.184453 -0.141931 -0.242980 -0.329794 -0.383386 -0.243245 0.221601 -0.141559 -0.236727 -0.512048 -0.046317 0.272734 -0.282152 0.356556 -0.413778 -0.301704 -0.274783 0.256369 0.276012 0.204293 0.185339 0.188131 0.192521 0.196989 0.186901 0.203246 0.198280 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S P O O O O O N N C C C C C C C C C 0.421674 0.005306 0.184453 -0.141931 -0.242980 -0.329794 -0.383386 -0.243245 0.221601 -0.141559 -0.236727 0.020332 -0.046317 0.272734 -0.077859 0.356556 -0.228440 0.275937 0.313645 0.00000 1.80450389e+00 1.18732937e+00 -4.96948868e-03 3.07442842e+02 -3.51567766e+01 2.31442718e+02 -1.90412195e+01 -1.79611900e+01 2.13312221e+02 -15.6853 -3.5403 0.0021 0.0022 0.0027 13.0993 20.7968 37.4556 60.3614 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8381 37.0835 60.1127 73.3406 76.3281 95.2669 113.3256 115.1319 133.1483 137.0498 160.3045 171.7363 196.6886 207.6064 239.8250 276.9169 283.5326 295.5039 331.5877 365.8017 377.2192 384.3075 389.7385 439.7120 445.0203 458.5344 561.2593 574.3320 599.6480 618.8994 646.9241 689.8733 710.2747 733.5707 746.8660 761.9198 770.1082 790.0974 888.7745 898.3125 925.6606 930.0731 1008.3490 1010.6234 1030.4178 1086.5404 1093.1058 1139.0988 1166.8755 1170.8114 1188.8745 1191.7302 1213.6493 1232.4176 1281.9212 1315.9245 1317.1467 1373.5562 1390.3166 1446.0916 1465.9100 1472.0405 1474.0013 1479.1896 1479.9311 1483.4249 1484.8542 1493.7686 1636.6648 1654.6723 1808.7949 3044.0894 3054.3247 3100.2820 3127.0362 3142.7112 3158.9748 3163.6554 3174.0507 3200.1720 3217.6531 6.9085 5.7966 4.2608 2.8175 2.6326 5.9818 2.0474 1.7716 4.5106 1.7999 5.1361 5.8879 4.9391 5.6169 9.0458 6.7869 3.7846 5.1752 9.3247 10.7038 9.1748 8.4803 9.9030 9.0841 4.8450 7.4613 13.1268 9.8959 4.1777 6.7815 7.1332 6.0012 9.5642 8.8057 9.8432 8.0497 8.5847 8.6182 2.0789 1.4413 1.3817 9.6739 11.5386 4.6973 9.8745 4.3110 1.9458 4.5244 1.2509 1.2580 1.4326 1.3156 8.4214 3.5675 1.6557 2.2084 1.3237 3.8185 2.9111 2.6157 1.3645 1.1209 1.1245 1.0468 1.0535 1.0544 1.0490 2.8704 9.1583 8.8383 12.4828 1.0312 1.0293 1.0608 1.1074 1.1079 1.1072 1.1086 1.1090 1.0932 1.0959 0.0014 0.0047 0.0091 0.0089 0.0090 0.0320 0.0155 0.0138 0.0471 0.0199 0.0778 0.1023 0.1126 0.1426 0.3065 0.3066 0.1793 0.2663 0.6041 0.8439 0.7692 0.7379 0.8863 1.0348 0.5653 0.9243 2.4363 1.9232 0.8851 1.5304 1.7589 1.6828 2.8428 2.7919 3.2350 2.7533 2.9997 3.1698 0.9675 0.6853 0.6976 4.9305 6.9123 2.8267 6.1772 2.9986 1.3698 3.4589 1.0035 1.0160 1.1930 1.1009 7.3084 3.1925 1.6031 2.2531 1.3531 4.2445 3.3154 3.2228 1.7275 1.4311 1.4395 1.3495 1.3594 1.3671 1.3627 3.7736 14.4539 14.2574 24.0626 5.6299 5.6576 6.0074 6.3802 6.4472 6.5099 6.5374 6.5825 6.5965 6.6850 0.5650 2.6667 2.3746 4.4400 1.5105 2.5317 7.9439 6.6235 2.9685 1.6417 9.9303 9.3076 2.0000 8.2506 3.0466 1.4286 4.9731 29.8297 13.7110 12.8186 5.4698 11.5336 40.9968 6.4934 0.4904 11.0481 257.1735 24.9101 18.9966 74.9189 15.5501 21.9922 62.8131 92.6155 59.6308 32.9997 23.8198 214.4017 42.0192 50.4080 2.0919 223.1149 596.2952 135.0108 276.4242 8.0672 39.4587 42.2048 3.6532 2.2726 37.9900 17.7853 427.7161 205.5395 5.5132 47.3757 153.4881 195.3600 41.1496 221.3129 12.0273 1.6207 3.1091 23.0144 14.3119 8.7220 22.7601 563.6342 37.6478 57.0496 1607.6499 34.5072 41.2601 1.5664 20.2797 14.8807 9.4923 10.5553 6.8025 4.3802 6.7101 0.13 0.02 0.13 0.04 -0.02 -0.06 -0.10 0.00 0.01 0.06 -0.06 -0.09 -0.13 -0.06 0.11 -0.19 0.09 -0.02 0.05 -0.05 -0.13 -0.08 -0.00 0.01 0.04 -0.03 -0.08 0.06 0.01 0.02 0.05 -0.02 -0.03 0.03 -0.01 -0.07 0.07 -0.04 -0.04 0.05 -0.04 -0.10 0.09 -0.03 0.01 0.10 0.00 0.06 0.08 0.02 0.06 -0.19 -0.02 0.19 -0.17 0.18 -0.09 0.03 0.00 -0.07 0.04 -0.01 -0.09 0.11 -0.04 0.00 0.09 0.04 0.11 -0.23 -0.10 0.24 -0.17 0.00 0.15 -0.23 0.06 0.22 -0.28 0.24 -0.12 -0.15 0.14 -0.06 -0.08 0.24 -0.13 0.09 0.14 0.05 -0.07 -0.04 -0.00 -0.06 0.01 0.01 -0.03 -0.04 -0.03 0.07 0.12 0.01 -0.00 -0.11 -0.03 -0.02 -0.07 -0.01 -0.20 0.06 0.05 -0.01 -0.08 -0.05 0.03 -0.04 -0.05 0.00 -0.05 -0.05 0.02 -0.07 -0.01 -0.01 -0.03 -0.03 -0.02 -0.07 -0.03 0.01 0.03 -0.00 0.05 0.05 0.00 0.05 0.01 -0.03 0.19 0.22 0.04 -0.04 -0.24 0.03 0.06 -0.10 -0.04 0.04 -0.05 0.04 0.01 0.06 0.02 0.07 0.03 -0.03 0.34 0.33 0.07 0.06 0.31 0.08 0.27 0.08 -0.00 0.01 -0.31 -0.02 -0.08 -0.26 0.08 -0.08 -0.23 0.08 -0.07 -0.05 0.00 0.09 -0.04 -0.04 0.04 -0.02 -0.01 -0.08 -0.05 -0.07 0.04 -0.05 0.05 0.01 0.02 -0.02 -0.07 -0.03 -0.07 0.05 -0.02 -0.03 -0.03 0.04 0.02 -0.00 0.09 0.10 -0.03 0.04 0.04 -0.03 -0.01 -0.01 -0.06 -0.02 -0.03 -0.06 -0.02 -0.04 -0.07 -0.05 -0.04 -0.05 -0.00 0.02 -0.01 0.07 0.10 0.22 0.18 0.18 0.00 0.07 -0.07 -0.06 0.02 0.01 -0.08 -0.05 -0.05 -0.09 -0.11 -0.10 0.01 0.11 0.15 0.16 0.07 0.23 0.30 0.36 -0.02 0.30 0.24 0.42 -0.06 0.09 -0.10 -0.00 0.04 -0.04 0.06 0.10 -0.10 0.01 -0.00 0.02 0.00 0.01 0.02 -0.03 -0.06 0.01 0.07 0.09 0.06 -0.08 -0.08 -0.02 -0.06 -0.03 -0.01 0.04 0.07 0.00 0.01 -0.10 0.05 -0.01 0.01 -0.05 -0.06 -0.05 -0.10 -0.01 0.00 -0.04 -0.02 0.04 -0.05 0.04 0.06 0.03 0.03 0.06 0.00 0.05 0.06 0.05 -0.00 0.00 -0.01 -0.05 -0.05 -0.08 0.12 0.06 0.01 -0.03 -0.00 0.01 -0.04 0.08 -0.03 -0.03 0.04 -0.09 0.09 0.10 0.10 -0.09 -0.10 -0.12 -0.20 -0.19 -0.06 0.47 0.16 -0.34 0.20 0.29 0.46 -0.05 0.01 0.01 0.01 -0.03 0.02 -0.01 0.03 0.03 0.03 0.04 -0.03 -0.08 0.03 0.05 -0.01 0.03 0.01 -0.04 -0.09 -0.04 -0.08 0.00 -0.06 0.01 0.06 0.06 -0.01 -0.07 0.02 0.06 0.01 -0.01 0.02 -0.04 0.03 0.06 -0.00 0.03 0.02 -0.04 0.01 0.03 -0.01 0.06 -0.02 -0.06 -0.03 -0.01 -0.07 0.01 -0.03 -0.05 -0.05 0.02 -0.00 -0.02 0.06 0.02 0.02 0.04 0.02 -0.11 -0.01 0.08 0.02 0.06 -0.06 0.03 0.07 0.02 0.11 -0.06 -0.06 -0.08 0.09 0.05 0.04 -0.34 -0.23 -0.25 0.45 0.02 -0.43 0.09 0.28 0.29 0.02 0.10 0.08 -0.03 0.15 -0.04 -0.04 0.00 -0.02 0.04 0.08 0.14 -0.01 0.01 0.09 0.08 0.01 0.04 -0.05 -0.05 -0.09 0.06 -0.02 0.05 0.10 0.05 0.10 0.02 0.08 0.03 0.14 0.01 -0.03 -0.04 -0.00 -0.05 -0.13 -0.11 -0.15 -0.09 -0.08 -0.13 -0.02 0.04 0.01 -0.08 -0.08 -0.12 -0.02 0.01 -0.03 -0.06 -0.07 -0.08 -0.07 -0.06 -0.06 -0.12 -0.11 -0.13 0.03 -0.01 0.07 -0.02 0.10 -0.09 0.01 0.09 0.01 -0.02 0.05 -0.00 -0.02 -0.04 -0.04 -0.13 -0.13 -0.14 0.23 0.13 0.13 -0.17 0.00 0.22 0.03 -0.16 -0.12 0.11 0.15 0.12 -0.13 0.38 -0.27 -0.11 -0.20 -0.25 0.00 -0.01 -0.04 -0.05 0.00 0.01 -0.03 -0.02 -0.01 0.02 0.01 0.00 -0.08 -0.06 -0.02 -0.01 0.02 0.05 -0.01 -0.04 -0.07 0.04 -0.04 -0.04 0.00 -0.01 -0.02 0.02 0.00 -0.00 0.02 0.01 0.00 -0.01 0.01 -0.02 0.03 0.02 0.02 0.00 -0.02 -0.03 0.03 0.02 0.02 0.02 0.01 0.00 0.02 0.01 -0.00 0.02 0.07 0.05 0.08 0.05 0.13 -0.02 0.02 -0.02 -0.00 0.02 -0.04 0.03 0.03 0.02 0.02 0.00 -0.01 0.31 0.27 0.14 -0.26 0.19 0.18 0.09 -0.17 -0.12 0.32 0.09 0.45 0.14 0.30 -0.14 -0.17 -0.21 0.15 0.01 0.01 -0.02 -0.03 0.02 0.03 -0.01 -0.02 0.00 0.01 -0.00 0.02 -0.05 -0.03 -0.05 -0.04 0.00 -0.01 0.01 -0.00 0.03 0.05 -0.07 0.04 0.01 -0.01 0.02 0.02 -0.00 0.01 0.01 -0.01 0.02 0.00 0.01 0.02 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 -0.00 0.01 0.01 0.00 0.00 0.02 0.00 0.01 0.08 0.03 -0.06 -0.07 0.07 -0.11 0.01 0.00 0.02 0.02 0.03 0.03 -0.00 0.00 0.01 0.02 0.00 0.01 0.39 0.31 -0.02 -0.23 0.11 0.12 0.16 -0.27 -0.30 -0.33 0.09 -0.35 -0.08 -0.14 0.10 0.18 0.31 -0.15 0.02 0.02 0.03 0.06 0.01 -0.07 -0.05 -0.03 -0.03 -0.03 -0.04 -0.04 -0.06 -0.04 -0.05 -0.09 -0.03 -0.08 0.13 0.19 0.24 -0.03 -0.08 0.04 0.02 0.03 0.04 0.04 0.06 0.07 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.04 -0.07 -0.08 0.05 0.07 0.09 -0.06 -0.09 -0.11 -0.01 -0.02 -0.02 0.04 0.05 0.06 0.01 0.02 -0.04 -0.02 -0.05 0.02 -0.04 -0.02 0.01 -0.01 -0.01 -0.02 -0.09 -0.14 -0.16 0.08 0.11 0.13 0.11 0.10 -0.01 -0.09 0.08 -0.00 0.05 -0.08 -0.08 0.30 -0.04 0.38 0.03 0.24 -0.28 -0.32 -0.37 0.06 0.01 0.02 0.02 -0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.02 -0.03 -0.04 -0.03 -0.02 -0.01 -0.01 0.02 -0.01 0.02 0.03 0.03 0.01 -0.00 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.02 -0.03 -0.04 0.00 0.01 0.00 -0.03 -0.04 -0.05 -0.02 -0.03 -0.03 -0.01 -0.02 -0.03 -0.03 0.03 0.04 0.13 0.02 0.16 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.03 -0.05 -0.06 -0.01 -0.02 -0.02 -0.01 0.01 0.08 -0.05 0.06 0.03 -0.03 0.03 0.05 -0.14 -0.01 -0.17 0.27 -0.38 0.45 0.35 0.46 0.32 -0.01 0.01 0.05 0.16 -0.01 -0.07 -0.02 0.03 0.05 -0.04 -0.01 0.01 0.00 0.08 -0.01 -0.12 0.04 -0.05 -0.10 -0.12 -0.07 -0.09 -0.01 0.19 0.02 0.03 0.06 -0.05 -0.05 -0.05 0.00 0.01 0.01 0.07 -0.04 0.05 -0.01 0.01 0.01 -0.04 -0.03 -0.00 -0.02 -0.00 -0.00 -0.04 -0.03 -0.03 -0.07 -0.08 -0.08 0.10 -0.03 -0.19 0.07 0.17 0.08 0.10 -0.08 0.03 0.04 -0.08 0.11 -0.01 0.01 0.01 -0.10 -0.13 -0.14 0.15 0.14 -0.31 0.06 -0.11 -0.10 0.15 -0.18 -0.29 0.16 0.25 0.30 0.24 0.25 -0.11 -0.05 0.10 0.15 0.01 0.05 0.01 0.03 0.14 -0.03 0.04 0.06 -0.06 -0.00 -0.03 0.05 -0.05 -0.02 -0.08 -0.03 0.02 -0.19 -0.07 -0.14 -0.05 0.18 -0.09 0.07 0.05 0.05 0.13 -0.01 -0.07 -0.01 0.02 -0.02 0.07 0.02 0.06 0.10 -0.00 -0.03 0.05 -0.00 -0.04 0.04 -0.02 -0.03 0.02 -0.03 -0.05 -0.02 -0.04 -0.10 -0.06 -0.15 0.12 0.13 -0.04 -0.18 -0.05 0.01 -0.00 0.10 0.05 0.09 0.13 -0.03 -0.02 0.03 -0.06 -0.15 -0.13 -0.13 -0.01 0.31 -0.19 0.24 0.09 -0.21 0.23 0.18 0.14 -0.30 -0.02 -0.08 -0.15 -0.06 -0.21 -0.25 0.06 -0.01 0.10 -0.08 -0.07 0.04 0.05 0.03 -0.05 -0.03 0.04 -0.07 0.01 0.16 0.05 0.02 -0.04 -0.08 -0.13 0.07 0.03 -0.05 -0.12 -0.05 0.10 -0.03 -0.02 0.01 -0.00 -0.06 0.06 -0.02 -0.06 0.06 -0.14 0.08 -0.03 -0.00 -0.08 0.06 0.03 -0.01 -0.01 -0.01 -0.07 0.06 0.00 -0.05 0.04 0.01 -0.05 0.05 -0.01 -0.02 0.07 0.17 0.16 -0.09 -0.26 0.19 0.05 -0.14 0.10 -0.22 -0.03 -0.06 0.05 0.02 -0.05 0.05 -0.11 -0.15 0.10 0.05 -0.08 0.06 -0.11 0.12 0.07 0.15 0.33 0.13 0.36 0.22 -0.28 0.14 0.14 -0.08 -0.01 0.14 -0.08 0.11 -0.02 -0.05 -0.03 0.01 0.04 0.08 -0.05 0.03 -0.09 -0.03 0.04 0.03 0.06 0.14 0.08 0.04 -0.14 0.00 0.08 -0.12 0.00 0.07 0.09 -0.02 -0.06 0.07 -0.01 -0.03 0.11 -0.14 0.08 -0.06 0.01 -0.08 0.07 0.06 0.02 -0.02 -0.04 -0.12 0.04 -0.03 -0.10 0.02 -0.03 -0.10 0.03 0.07 -0.04 -0.08 -0.14 -0.09 0.06 -0.36 0.22 0.06 -0.21 0.04 -0.33 -0.06 -0.12 0.02 -0.04 -0.12 0.01 0.12 0.09 -0.17 0.04 -0.05 -0.05 0.15 -0.18 -0.09 -0.14 -0.19 -0.08 -0.29 -0.11 0.19 -0.10 -0.09 0.03 -0.09 0.02 -0.10 0.06 -0.04 -0.04 0.05 0.10 0.05 -0.06 -0.15 -0.14 -0.01 0.08 -0.00 -0.06 0.13 -0.07 0.09 0.12 0.06 0.22 -0.04 0.16 -0.11 -0.15 -0.19 -0.08 -0.09 -0.01 -0.10 -0.14 -0.11 -0.02 -0.07 -0.04 -0.03 -0.08 -0.02 -0.03 -0.06 -0.09 0.11 0.13 0.26 0.08 0.11 0.24 0.01 0.02 0.14 -0.03 0.04 -0.05 -0.04 -0.05 0.10 0.07 0.01 -0.06 -0.02 -0.07 -0.01 0.19 0.22 0.37 0.00 0.01 0.14 -0.02 0.06 -0.06 -0.03 -0.00 -0.01 -0.04 0.02 -0.08 0.05 -0.17 0.03 -0.03 -0.12 0.17 -0.13 0.01 0.23 -0.04 0.08 0.01 -0.07 -0.12 -0.02 0.02 0.05 0.03 0.17 0.18 0.18 0.02 0.07 -0.03 -0.01 0.04 -0.02 0.04 0.05 -0.15 0.13 -0.06 0.14 -0.06 -0.07 -0.14 -0.03 0.04 0.06 -0.02 -0.00 -0.03 0.10 -0.16 -0.02 0.03 0.01 0.01 0.03 0.04 -0.03 -0.11 -0.19 -0.17 -0.10 -0.13 -0.06 -0.01 0.03 0.12 -0.05 0.05 -0.01 -0.01 0.00 0.02 0.32 -0.25 -0.14 0.12 -0.18 0.23 -0.13 -0.31 -0.27 0.07 0.16 0.28 -0.06 0.01 0.01 -0.04 0.03 0.00 -0.08 0.09 -0.03 0.02 -0.03 0.01 -0.02 -0.00 0.03 -0.04 -0.01 0.04 -0.08 0.06 -0.02 0.01 0.00 0.00 -0.03 -0.04 -0.02 0.01 -0.06 -0.09 -0.05 -0.04 -0.07 0.08 -0.08 0.07 0.07 0.08 -0.07 -0.09 0.00 -0.03 0.05 0.07 0.03 -0.06 -0.00 0.02 0.02 0.04 0.02 0.22 -0.07 0.11 0.02 0.00 -0.00 0.03 0.03 -0.03 0.04 0.01 0.08 -0.03 -0.02 0.08 -0.07 -0.07 0.02 -0.05 0.04 0.02 0.05 0.02 -0.06 0.48 -0.31 -0.06 0.26 -0.08 0.49 0.10 0.00 0.11 -0.13 -0.13 -0.03 -0.03 0.00 0.08 -0.07 0.12 -0.02 -0.04 0.07 0.06 -0.03 0.08 -0.04 0.03 0.05 -0.07 0.12 -0.00 -0.14 0.03 -0.03 -0.00 0.07 -0.04 -0.05 -0.01 0.02 0.02 -0.02 0.00 0.01 -0.08 0.04 -0.19 0.21 -0.07 0.21 -0.02 -0.02 0.03 -0.05 -0.06 0.19 -0.02 -0.01 0.00 0.02 -0.00 -0.01 -0.01 -0.02 -0.01 -0.12 0.00 -0.09 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.02 -0.02 0.02 0.02 -0.01 -0.18 0.17 -0.01 0.07 0.03 -0.07 -0.29 0.16 0.02 -0.17 -0.02 -0.32 -0.02 0.03 -0.01 0.04 0.04 -0.01 -0.16 0.04 0.15 -0.21 0.26 -0.05 -0.23 0.28 0.03 -0.08 0.11 -0.11 -0.06 0.09 -0.04 0.23 -0.01 -0.26 -0.10 0.04 -0.00 0.16 0.16 0.08 0.00 -0.00 -0.02 0.09 0.15 0.15 -0.13 -0.11 -0.02 0.04 -0.05 -0.02 -0.09 -0.19 0.12 -0.15 0.12 -0.11 0.00 -0.13 -0.20 -0.06 -0.09 -0.04 -0.07 -0.19 -0.22 0.08 0.12 -0.01 -0.03 -0.07 -0.11 0.02 -0.04 0.01 -0.02 -0.09 -0.04 -0.01 -0.01 0.11 0.07 0.07 0.21 0.00 -0.01 0.00 0.08 -0.00 -0.03 0.14 0.20 -0.02 0.13 0.18 -0.03 0.06 -0.12 -0.02 0.18 0.24 0.42 0.06 0.03 0.01 -0.03 0.08 -0.04 0.08 -0.08 0.05 0.03 0.04 -0.03 0.11 -0.02 -0.03 0.11 0.03 -0.04 0.28 -0.09 -0.11 0.10 -0.07 0.13 0.01 0.01 -0.00 -0.05 0.03 0.12 -0.09 -0.03 -0.08 -0.04 -0.02 -0.11 -0.07 0.22 -0.19 -0.05 0.09 -0.09 -0.19 0.06 0.08 -0.07 -0.02 -0.06 -0.20 -0.06 -0.03 -0.03 -0.04 0.24 -0.13 -0.09 0.01 -0.15 0.10 0.03 -0.05 -0.06 0.06 0.13 0.00 0.02 0.03 0.07 0.06 -0.05 0.06 -0.03 0.04 -0.01 -0.03 0.20 -0.10 0.13 -0.07 -0.14 0.47 -0.12 0.04 0.10 0.02 0.13 0.19 -0.01 0.05 0.03 -0.09 0.13 -0.05 -0.03 0.05 -0.00 0.05 0.01 0.00 0.10 -0.03 -0.06 0.01 0.02 0.02 -0.13 0.01 0.08 0.14 -0.15 0.27 -0.02 -0.02 0.02 0.03 -0.07 -0.02 0.02 0.10 -0.17 -0.14 -0.03 -0.14 0.11 0.00 -0.02 0.04 0.06 -0.19 0.02 -0.09 -0.03 0.09 -0.00 0.03 0.08 0.01 0.07 -0.02 0.02 0.01 0.05 0.03 0.06 0.06 -0.07 -0.03 -0.02 0.10 -0.06 -0.07 0.06 -0.11 0.01 0.02 -0.12 -0.13 0.17 -0.08 -0.03 0.01 -0.00 -0.16 0.32 0.14 -0.09 -0.02 -0.29 -0.08 0.11 -0.09 0.07 -0.00 -0.24 -0.11 0.06 0.07 -0.17 0.20 -0.06 -0.20 0.26 -0.09 0.02 0.03 0.07 0.08 -0.01 -0.06 -0.09 0.03 0.07 0.13 0.04 -0.09 0.04 -0.01 0.06 -0.06 -0.06 0.01 -0.06 0.08 -0.11 0.13 0.13 -0.06 -0.07 -0.03 0.04 -0.17 -0.08 0.23 0.08 -0.07 -0.12 -0.02 0.01 -0.15 -0.09 0.12 0.06 0.04 0.17 0.02 0.05 0.04 -0.09 0.07 0.14 0.01 -0.08 0.02 -0.05 0.08 -0.16 0.10 -0.00 -0.25 0.09 -0.12 -0.18 0.10 -0.05 0.09 -0.03 -0.07 0.03 0.04 0.10 0.11 -0.09 0.04 0.02 -0.09 0.23 -0.30 0.07 -0.30 -0.27 0.16 -0.09 -0.01 0.04 -0.04 0.03 0.01 -0.15 0.19 -0.07 -0.08 0.06 0.07 -0.03 0.03 0.02 -0.05 0.03 0.03 -0.04 -0.02 0.01 0.04 0.08 -0.07 -0.15 -0.13 -0.01 0.04 0.02 0.09 0.30 0.24 -0.03 -0.08 -0.07 0.18 0.01 -0.02 -0.11 0.14 -0.21 -0.17 0.05 0.08 0.14 -0.02 -0.10 -0.09 -0.08 -0.15 -0.11 0.03 0.03 0.07 -0.08 -0.13 -0.10 0.04 0.03 0.06 -0.03 0.03 -0.03 0.05 0.14 0.06 0.08 0.11 0.05 -0.03 0.08 -0.01 -0.13 0.07 0.12 0.05 -0.13 0.03 0.06 0.05 0.18 -0.05 0.11 0.02 0.18 0.20 0.11 -0.13 -0.08 0.04 0.02 -0.08 0.06 -0.20 0.25 -0.10 -0.21 0.13 0.10 -0.10 0.06 0.11 -0.03 0.09 0.04 0.04 -0.02 0.03 0.09 0.20 -0.07 -0.07 -0.02 0.00 -0.05 -0.11 0.07 0.02 0.04 0.07 0.04 -0.10 0.09 0.05 0.13 -0.01 0.04 -0.04 -0.06 -0.21 -0.25 -0.27 0.10 -0.00 0.12 -0.00 -0.01 0.17 0.01 -0.02 0.06 0.03 0.07 0.27 -0.11 -0.12 -0.10 -0.09 0.05 0.00 -0.08 -0.03 -0.20 0.01 0.01 -0.12 0.02 -0.02 0.01 0.02 0.01 -0.01 0.31 -0.12 -0.10 0.10 0.05 0.37 -0.27 0.10 -0.06 0.08 0.01 -0.19 -0.01 0.00 -0.04 0.05 -0.06 0.02 0.03 -0.03 0.01 -0.06 0.08 0.02 0.02 0.03 -0.04 0.09 -0.00 -0.09 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.05 0.06 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.03 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.13 0.20 0.22 -0.07 -0.10 -0.12 -0.00 -0.00 0.01 -0.10 -0.16 -0.18 0.01 0.02 0.03 0.09 0.12 0.14 -0.10 -0.14 -0.16 -0.05 -0.07 -0.08 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.35 0.48 0.56 -0.03 -0.05 -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 0.01 -0.01 0.02 0.01 0.01 0.01 0.01 -0.00 0.00 0.01 0.03 0.04 0.12 -0.10 -0.14 -0.01 -0.02 0.01 0.17 -0.11 -0.22 0.02 0.33 0.08 0.00 0.02 -0.01 -0.24 -0.04 0.10 -0.03 -0.04 -0.05 0.01 -0.01 0.01 -0.00 -0.01 0.02 0.03 0.01 0.03 0.00 0.01 0.05 -0.02 -0.02 -0.02 -0.02 0.00 0.00 -0.01 -0.00 -0.03 0.01 0.00 -0.01 0.02 -0.03 0.03 -0.20 0.04 0.17 0.10 -0.01 -0.01 0.04 0.03 0.09 -0.05 0.01 -0.01 0.02 0.01 -0.02 0.06 -0.17 0.24 -0.07 0.08 0.03 -0.10 0.11 0.00 -0.02 -0.23 -0.02 -0.39 0.02 0.31 -0.30 -0.02 0.23 -0.02 -0.00 0.01 -0.09 0.05 -0.18 0.23 -0.11 0.36 -0.04 0.01 0.02 0.06 -0.11 -0.29 -0.19 -0.18 -0.04 -0.07 0.05 0.00 0.01 0.28 -0.08 0.01 0.04 -0.02 0.09 -0.05 0.01 0.03 -0.05 0.03 0.05 0.07 -0.09 -0.05 -0.03 0.03 -0.04 0.06 -0.03 -0.04 -0.01 0.04 0.02 -0.00 -0.00 0.08 -0.05 -0.01 -0.05 0.05 0.00 -0.11 0.05 0.07 0.07 -0.17 -0.16 0.06 0.05 0.05 -0.06 0.01 0.05 0.11 -0.05 -0.05 0.05 -0.10 0.28 -0.17 0.23 -0.03 -0.14 0.19 0.00 -0.14 0.14 0.17 0.07 0.03 -0.04 -0.06 0.07 0.05 -0.13 0.02 0.06 0.01 -0.01 0.03 -0.04 0.02 -0.05 -0.17 0.09 0.01 -0.02 0.02 0.05 0.03 0.03 0.00 -0.17 0.22 -0.09 0.00 -0.05 0.01 0.01 0.02 -0.01 0.37 -0.06 -0.16 0.15 -0.03 -0.04 0.01 0.01 -0.03 -0.06 0.07 -0.02 -0.20 0.11 0.03 -0.00 -0.15 0.12 0.11 -0.13 0.07 0.36 -0.26 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.02 -0.04 0.06 0.01 -0.01 -0.01 -0.08 0.14 -0.27 0.11 0.33 -0.29 -0.01 -0.01 0.02 -0.05 0.03 -0.03 0.00 0.02 -0.03 0.00 0.03 -0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.04 0.04 0.08 -0.00 0.00 0.01 0.01 0.01 -0.00 -0.03 0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.03 -0.08 0.05 0.04 0.13 0.04 0.04 0.10 0.04 -0.02 -0.08 -0.10 -0.15 -0.11 -0.00 0.03 -0.01 -0.07 -0.05 -0.07 0.13 0.23 0.23 -0.09 -0.11 -0.14 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.09 -0.00 -0.09 0.05 -0.02 -0.02 -0.19 -0.12 -0.19 -0.30 -0.45 -0.57 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.02 -0.00 -0.03 -0.11 0.00 -0.02 0.00 -0.03 0.04 -0.00 -0.04 -0.03 0.03 0.05 0.03 0.05 -0.02 -0.14 -0.00 0.08 0.00 -0.05 0.02 0.08 0.16 -0.09 -0.00 -0.22 0.13 -0.03 -0.14 0.11 0.24 0.23 -0.14 -0.07 -0.11 0.15 0.02 0.17 -0.13 -0.14 0.07 0.07 -0.08 0.03 -0.11 0.05 0.04 0.01 -0.01 0.01 -0.01 0.03 -0.01 -0.02 0.33 0.19 -0.20 0.19 0.15 -0.07 -0.31 0.26 0.12 0.26 0.17 0.00 -0.02 0.04 -0.06 0.01 -0.02 -0.00 0.01 -0.01 -0.01 0.05 -0.04 -0.04 0.00 -0.02 -0.00 0.01 -0.02 -0.01 -0.05 0.01 0.02 -0.03 -0.13 -0.11 -0.00 -0.00 0.00 0.14 0.05 -0.06 -0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.07 0.09 -0.00 -0.02 0.01 -0.15 -0.02 -0.06 0.07 0.09 -0.06 -0.06 0.03 0.01 -0.08 0.37 0.42 0.04 -0.03 -0.00 0.02 -0.04 -0.11 0.04 -0.08 -0.00 0.10 0.01 0.02 0.04 -0.01 -0.08 0.00 -0.00 0.00 0.00 0.00 0.00 0.13 0.27 0.30 -0.11 0.33 0.42 0.01 -0.10 -0.04 -0.06 -0.10 -0.13 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.01 -0.05 0.01 0.02 0.03 0.06 0.06 0.00 0.01 -0.01 0.23 0.03 -0.17 0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.08 -0.08 0.11 0.00 0.02 0.00 -0.12 0.13 0.02 0.07 0.03 -0.09 -0.13 0.01 0.08 -0.17 -0.25 -0.08 0.00 -0.12 0.08 0.07 0.13 -0.09 -0.02 -0.08 0.09 0.10 -0.01 -0.07 0.08 0.06 -0.08 0.00 -0.01 0.00 -0.01 0.00 0.01 0.12 -0.44 -0.24 -0.14 -0.30 0.42 -0.17 0.04 0.10 0.07 0.07 -0.05 0.01 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 0.02 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.07 0.03 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.08 -0.28 0.18 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.28 0.13 0.02 -0.00 -0.00 0.00 -0.07 0.10 -0.05 -0.08 -0.05 0.07 0.05 0.01 0.00 -0.00 0.02 -0.04 0.30 -0.18 -0.03 -0.20 0.10 0.10 0.40 0.00 -0.23 0.13 -0.01 -0.09 -0.07 0.10 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.05 0.01 -0.06 -0.04 -0.03 0.04 0.48 -0.04 -0.23 -0.03 0.12 -0.03 -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 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.01 0.04 -0.01 0.02 -0.20 0.16 0.04 0.02 0.11 -0.08 0.10 0.15 0.10 0.30 -0.11 0.06 0.04 0.07 -0.08 -0.11 -0.08 0.02 0.06 0.10 -0.01 0.06 -0.08 -0.01 0.06 0.02 0.00 -0.01 -0.07 -0.02 -0.05 -0.03 -0.13 -0.23 -0.23 0.01 -0.03 0.03 0.03 -0.02 -0.01 0.00 0.03 -0.01 -0.10 0.16 -0.11 0.15 -0.06 -0.12 -0.01 -0.20 -0.11 0.01 -0.03 0.05 0.04 0.04 0.11 -0.04 0.04 0.06 -0.13 0.21 -0.20 -0.04 0.06 -0.08 -0.04 0.08 -0.10 0.33 -0.28 -0.26 0.01 -0.08 -0.00 0.02 -0.10 -0.02 -0.00 0.00 0.00 -0.01 0.01 -0.03 0.05 -0.13 0.07 -0.07 -0.13 -0.11 -0.06 0.07 0.12 0.05 0.14 -0.05 -0.04 -0.12 -0.13 -0.05 -0.07 -0.05 -0.08 -0.11 -0.14 0.04 0.09 0.01 -0.07 -0.07 -0.11 -0.01 0.04 0.01 0.04 0.09 0.12 0.27 0.36 0.47 -0.04 -0.03 0.02 0.02 0.01 0.02 -0.02 -0.02 -0.04 -0.08 0.12 -0.08 0.07 -0.03 -0.05 0.09 -0.08 -0.06 0.03 0.07 0.12 -0.17 -0.18 -0.17 -0.09 -0.08 -0.08 -0.10 0.17 -0.16 -0.03 0.04 -0.06 -0.03 0.06 -0.08 0.15 -0.14 -0.12 -0.01 -0.04 0.01 0.00 -0.05 -0.01 0.03 -0.01 -0.01 0.01 0.03 -0.01 0.01 -0.04 0.03 0.03 0.20 -0.20 -0.01 0.01 0.02 0.01 0.05 -0.02 -0.06 0.05 0.02 -0.02 -0.01 -0.02 0.02 0.00 0.07 0.02 -0.22 0.32 0.01 -0.24 -0.11 -0.18 -0.12 0.15 0.13 0.19 -0.00 -0.05 0.03 -0.10 0.07 0.13 -0.22 -0.09 0.09 0.06 0.00 -0.15 0.03 -0.02 0.03 -0.02 0.03 -0.01 -0.02 -0.16 -0.21 0.13 -0.16 -0.10 0.24 0.16 -0.09 -0.35 0.19 -0.13 -0.17 -0.02 0.03 -0.03 -0.01 0.01 -0.02 -0.01 0.02 -0.02 0.05 -0.05 -0.05 -0.00 -0.02 0.01 0.00 -0.02 -0.00 0.01 -0.00 -0.01 0.00 0.01 -0.01 0.04 -0.04 0.00 0.01 0.11 -0.07 -0.03 0.02 0.05 0.01 0.01 0.00 -0.02 -0.02 -0.04 -0.02 -0.02 -0.01 -0.07 -0.12 -0.11 -0.09 -0.24 -0.06 0.25 0.26 0.37 -0.10 -0.03 0.11 -0.13 -0.16 -0.31 0.06 0.10 0.10 0.07 0.13 -0.01 -0.11 -0.06 -0.07 0.09 0.03 0.14 -0.03 0.05 -0.03 -0.00 -0.00 -0.00 -0.01 -0.04 0.07 -0.08 -0.00 0.16 0.31 0.29 0.24 0.20 0.09 0.12 -0.04 0.07 -0.07 -0.01 0.02 -0.03 -0.01 0.02 -0.03 0.02 -0.02 -0.01 -0.02 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.28 -0.06 -0.18 0.01 0.00 0.02 -0.14 0.09 0.27 -0.09 -0.22 0.09 0.01 0.01 0.02 -0.04 -0.02 0.01 0.02 0.02 0.03 0.01 0.02 0.00 -0.02 -0.02 -0.03 0.01 -0.00 -0.01 0.01 0.01 0.02 -0.04 -0.05 -0.06 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.00 -0.01 -0.13 0.20 -0.14 -0.16 0.05 0.13 -0.00 0.01 0.00 0.00 -0.01 -0.04 -0.02 -0.00 0.01 -0.01 0.00 -0.00 -0.20 0.35 -0.36 -0.02 0.06 -0.13 -0.03 0.07 -0.14 -0.30 0.22 0.24 -0.08 0.08 0.06 -0.08 0.09 0.08 0.01 -0.00 -0.00 0.02 -0.03 0.02 0.00 0.01 -0.01 -0.07 -0.03 0.06 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.06 -0.05 0.01 0.01 0.00 0.01 -0.05 0.08 -0.00 0.02 -0.00 -0.01 0.01 0.00 -0.01 -0.13 0.11 -0.11 0.00 0.03 -0.03 0.04 -0.04 0.01 0.02 0.05 -0.05 -0.04 0.00 0.02 0.04 -0.06 0.04 0.00 -0.01 0.00 -0.01 0.00 0.00 0.34 -0.40 -0.44 0.05 0.20 0.62 0.09 -0.03 -0.07 0.03 -0.08 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 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 -0.01 -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 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.00 0.00 -0.00 0.02 0.03 0.04 0.01 0.00 0.01 -0.06 -0.09 -0.11 0.03 0.04 0.05 -0.03 -0.04 -0.05 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 0.00 0.02 0.38 0.54 0.62 0.16 0.23 0.26 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 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 0.01 0.01 0.01 0.01 0.02 0.02 -0.00 0.00 -0.00 -0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.03 0.04 0.05 0.02 0.02 0.02 -0.07 -0.09 -0.11 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.16 -0.24 -0.28 0.37 0.54 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 -0.00 -0.00 -0.00 0.07 -0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.36 -0.25 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.12 0.05 0.03 -0.00 0.00 -0.00 -0.01 0.04 -0.03 0.09 0.14 -0.17 0.10 0.06 -0.10 -0.00 -0.03 0.05 -0.03 0.03 -0.01 -0.12 -0.00 0.06 -0.18 0.21 -0.07 -0.39 0.11 0.15 0.06 -0.26 0.17 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.07 0.13 0.12 -0.08 -0.10 -0.11 -0.24 0.25 -0.08 0.06 -0.21 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 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.13 -0.05 -0.04 0.03 0.01 -0.02 -0.27 0.43 -0.22 -0.26 0.08 0.20 -0.01 0.01 -0.01 -0.02 -0.05 -0.04 0.01 -0.03 0.02 -0.01 -0.00 0.01 0.02 -0.00 -0.00 -0.01 0.02 -0.02 -0.01 0.01 -0.01 -0.04 -0.02 0.04 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.01 0.02 -0.01 0.17 -0.28 0.33 0.20 -0.17 -0.15 -0.02 -0.10 -0.04 0.02 0.04 0.04 -0.02 -0.02 0.01 -0.00 0.02 -0.02 -0.04 0.06 -0.22 0.16 -0.13 0.20 -0.06 -0.13 0.06 -0.05 0.11 0.03 0.04 -0.07 -0.11 0.13 -0.08 -0.04 0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.01 0.01 -0.00 0.18 0.03 -0.12 0.02 -0.03 0.02 0.01 -0.01 -0.01 -0.06 0.08 -0.04 0.01 0.01 0.01 0.11 -0.12 0.05 -0.04 -0.03 0.05 0.12 -0.02 -0.04 -0.08 0.11 -0.09 -0.04 0.06 -0.03 -0.20 -0.13 0.21 -0.06 -0.11 0.13 0.02 0.01 -0.02 -0.07 0.14 -0.07 -0.01 0.02 -0.03 -0.01 0.01 0.00 0.05 -0.37 -0.26 0.27 0.48 0.32 -0.09 -0.09 0.14 -0.01 0.16 -0.14 0.00 -0.01 0.02 -0.01 0.01 -0.02 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 0.01 -0.00 0.01 0.00 -0.04 0.05 0.01 -0.00 -0.01 -0.19 0.24 -0.10 0.39 -0.13 -0.31 -0.01 0.01 -0.00 -0.03 -0.08 -0.04 0.01 -0.03 0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.07 -0.15 0.20 -0.30 0.26 0.23 -0.08 -0.11 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.03 0.11 -0.18 0.14 -0.11 0.10 0.07 -0.19 0.12 0.06 -0.16 -0.03 -0.13 0.13 0.21 -0.23 0.12 0.08 -0.03 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.07 0.06 -0.09 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.07 -0.03 -0.02 0.00 0.00 0.00 -0.17 0.05 0.05 -0.07 -0.01 0.05 -0.10 0.01 0.04 0.13 0.04 -0.09 -0.02 0.04 -0.02 -0.11 -0.15 0.20 0.01 0.10 -0.10 0.20 -0.05 -0.07 0.10 -0.14 0.06 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.21 0.31 -0.07 -0.11 -0.26 -0.18 -0.42 0.42 -0.11 -0.08 -0.19 0.22 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.03 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.03 0.00 0.00 0.00 -0.00 -0.11 0.07 0.01 0.04 -0.04 0.01 -0.05 -0.01 0.03 0.07 0.01 -0.03 -0.03 0.05 -0.02 -0.03 -0.06 0.07 0.03 -0.06 0.03 -0.13 0.05 0.04 0.02 0.06 -0.07 0.00 -0.00 0.00 -0.00 0.00 0.00 0.15 0.24 -0.01 -0.15 -0.26 -0.11 0.61 -0.47 0.04 0.25 0.12 -0.25 -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 -0.01 0.00 0.00 -0.01 -0.00 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.11 0.09 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.03 -0.03 0.02 -0.00 -0.00 -0.01 0.04 0.21 -0.16 -0.08 -0.09 0.12 0.19 0.05 -0.16 -0.10 -0.07 0.11 -0.04 0.13 -0.09 0.01 -0.03 0.01 -0.12 -0.06 0.12 0.12 -0.02 -0.05 0.03 0.03 -0.04 0.00 -0.00 0.01 0.00 0.00 0.00 0.19 0.31 0.07 -0.41 -0.45 0.09 -0.36 0.10 0.12 0.13 0.05 -0.13 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.05 0.04 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.11 -0.07 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.21 0.25 -0.01 -0.04 0.45 -0.43 0.36 -0.34 0.49 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 0.01 0.04 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.09 -0.01 -0.10 -0.00 -0.00 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 -0.01 0.01 -0.00 0.19 0.03 0.25 0.53 -0.36 -0.20 -0.29 0.39 0.44 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.03 0.02 0.00 -0.00 0.00 -0.02 0.03 0.03 0.03 0.04 -0.03 0.00 -0.00 0.00 -0.03 -0.06 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -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 -0.07 -0.04 -0.08 0.04 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.21 -0.29 0.38 -0.24 0.25 -0.07 -0.09 0.24 0.07 -0.36 0.31 0.27 0.18 0.07 -0.24 0.28 0.06 -0.16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.03 0.04 0.04 -0.02 -0.05 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 0.05 -0.05 -0.07 0.03 0.08 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.20 -0.32 0.39 -0.25 0.25 -0.05 -0.13 0.28 0.03 0.34 -0.29 -0.25 -0.19 -0.05 0.25 -0.28 -0.05 0.16 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.11 -0.26 -0.12 -0.00 -0.01 0.00 -0.06 0.07 0.04 0.05 0.06 -0.05 -0.00 -0.00 0.00 0.22 0.42 0.23 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.05 -0.04 -0.03 -0.03 -0.06 0.06 0.01 0.00 0.01 0.02 0.03 -0.01 0.01 -0.00 0.00 0.01 -0.00 -0.01 0.07 -0.17 0.16 -0.20 0.22 -0.03 -0.18 0.26 -0.06 -0.25 0.16 0.12 0.17 0.08 -0.23 0.31 -0.01 -0.23 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 0.07 -0.11 0.06 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.06 0.03 -0.17 0.03 0.07 -0.12 0.02 0.05 0.03 -0.01 -0.00 -0.06 0.17 -0.11 0.03 0.08 -0.08 -0.10 0.08 -0.00 0.10 -0.08 0.01 0.20 -0.04 -0.09 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.29 -0.27 0.08 0.33 0.38 -0.09 0.44 -0.30 -0.00 0.24 -0.03 -0.11 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 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 0.00 -0.03 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 -0.02 0.01 0.00 -0.06 0.04 0.01 -0.02 0.03 -0.01 0.01 -0.01 -0.00 0.11 -0.05 -0.03 -0.01 -0.01 0.02 0.03 -0.04 0.01 -0.09 -0.05 0.10 0.07 0.01 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.02 0.09 0.10 -0.02 -0.48 0.31 0.02 0.60 0.13 -0.47 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.03 0.01 0.00 0.00 0.00 -0.09 0.07 -0.03 0.04 -0.07 0.03 -0.02 0.12 -0.09 0.04 -0.04 0.02 -0.04 -0.01 0.04 -0.00 -0.01 0.01 0.06 -0.07 0.03 0.00 0.12 -0.11 -0.04 -0.07 0.08 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.49 -0.32 0.19 0.45 0.51 -0.14 -0.04 -0.01 0.03 0.18 -0.03 -0.08 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -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 0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.05 0.04 -0.02 -0.01 0.01 -0.00 -0.04 -0.00 0.02 -0.07 -0.10 0.00 -0.00 -0.03 0.02 -0.01 -0.02 0.03 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.31 0.69 0.03 0.39 0.46 0.14 0.10 -0.06 -0.01 -0.02 -0.02 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.08 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 -0.13 -0.13 0.19 0.13 -0.10 0.01 -0.00 0.06 -0.05 0.02 -0.01 -0.08 -0.06 0.18 -0.12 0.07 0.10 -0.11 0.06 -0.05 0.01 0.02 -0.04 0.02 -0.14 0.04 0.05 0.00 0.00 0.00 0.00 -0.00 0.00 0.32 0.56 -0.07 0.12 0.08 0.16 -0.40 0.28 0.00 0.12 0.10 -0.16 -0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 -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 -0.03 0.02 -0.00 0.00 0.00 0.00 0.09 -0.13 0.07 -0.11 0.05 0.02 -0.04 0.11 -0.07 -0.04 0.05 -0.01 -0.02 -0.07 0.07 0.02 0.02 -0.03 0.02 -0.05 0.03 0.02 0.16 -0.15 0.05 -0.13 0.09 0.00 0.00 -0.00 0.00 0.00 0.00 0.45 0.16 -0.21 -0.34 -0.33 0.02 0.18 -0.17 0.04 0.47 -0.06 -0.23 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.14 -0.04 0.09 -0.09 0.02 0.03 0.15 -0.02 -0.07 0.06 0.00 -0.08 0.12 -0.07 -0.01 0.03 0.03 -0.03 -0.06 -0.03 0.06 -0.06 0.08 -0.04 0.11 -0.00 -0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.36 0.35 0.20 0.09 -0.05 0.53 0.02 -0.10 0.08 -0.37 -0.11 0.32 -0.00 0.02 -0.03 -0.00 0.03 -0.01 -0.03 0.02 -0.02 -0.01 -0.01 -0.03 0.04 -0.01 -0.02 -0.01 -0.03 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.00 -0.03 0.01 0.03 -0.03 0.01 -0.02 0.01 0.03 0.01 -0.05 -0.07 -0.01 0.05 -0.02 -0.00 0.01 -0.00 0.04 -0.04 0.06 -0.05 0.01 -0.07 -0.01 0.05 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.48 0.21 0.23 -0.04 -0.19 0.61 0.13 -0.04 -0.04 0.33 0.08 -0.27 0.00 0.05 -0.05 0.01 0.07 -0.06 -0.07 0.04 -0.07 0.02 -0.00 0.01 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.02 0.03 -0.02 -0.01 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 0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.01 0.05 -0.06 -0.01 0.01 0.01 -0.07 0.03 0.03 0.00 -0.02 0.08 0.02 -0.01 -0.00 0.04 0.01 -0.03 -0.06 -0.28 0.26 -0.13 -0.42 0.38 0.45 -0.25 0.42 0.04 -0.10 -0.08 0.12 -0.00 -0.07 0.05 -0.03 -0.07 -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 0.00 -0.03 0.01 0.03 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 -0.05 0.03 0.06 0.03 -0.02 -0.02 0.00 0.02 -0.04 0.01 -0.00 -0.00 0.01 0.00 -0.01 0.08 0.13 -0.07 0.04 0.04 -0.06 -0.12 0.13 -0.03 0.17 -0.42 -0.39 0.55 -0.03 -0.32 0.19 -0.16 -0.33 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.05 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.01 0.02 0.09 -0.09 -0.08 -0.03 0.07 -0.02 0.12 0.11 0.53 -0.18 0.35 -0.25 0.05 0.09 0.50 0.38 -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 0.01 -0.02 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.04 -0.03 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.07 0.36 -0.38 -0.34 -0.10 0.31 -0.07 0.47 0.46 -0.14 0.10 -0.03 0.01 -0.04 0.03 -0.14 -0.10 0.07 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.02 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 -0.06 -0.00 -0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.54 0.26 0.33 0.47 -0.43 -0.10 -0.13 0.19 0.07 -0.01 0.08 0.09 -0.01 -0.11 0.11 -0.02 -0.07 -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 -0.01 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 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -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 0.02 -0.05 0.02 -0.02 0.00 0.01 -0.00 -0.01 0.02 -0.01 0.00 0.00 -0.01 -0.00 0.01 0.11 0.07 0.04 0.08 -0.09 -0.01 -0.03 0.06 0.03 -0.09 -0.18 -0.31 -0.18 0.54 -0.40 -0.00 0.42 0.40 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.15 0.02 0.07 -0.03 0.05 -0.03 0.22 -0.06 -0.08 -0.00 -0.02 0.02 -0.01 -0.09 0.09 0.03 0.01 -0.02 -0.12 0.11 -0.03 0.10 -0.09 0.02 -0.09 0.01 0.04 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.33 -0.09 -0.15 0.14 0.25 -0.46 0.33 -0.19 -0.03 0.36 0.12 -0.31 0.00 -0.00 0.01 0.01 0.01 -0.02 -0.01 -0.00 -0.02 -0.01 0.01 0.01 -0.06 0.04 -0.01 -0.00 0.05 0.05 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 0.03 -0.01 -0.01 -0.00 -0.00 -0.00 0.05 -0.07 0.03 0.17 -0.25 0.12 -0.21 0.47 -0.29 -0.01 0.04 -0.02 0.16 -0.20 0.08 -0.06 -0.00 0.03 -0.24 0.21 -0.04 0.03 -0.20 0.15 0.02 0.09 -0.09 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.04 -0.02 -0.12 -0.14 0.15 0.33 -0.19 -0.03 -0.24 0.03 0.12 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 0.00 -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 -0.04 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 0.04 -0.01 -0.00 -0.00 -0.00 -0.00 0.04 -0.03 0.12 -0.00 -0.07 -0.16 -0.10 0.18 0.01 0.00 -0.00 0.48 0.03 -0.31 0.03 -0.07 0.04 -0.33 0.04 0.16 0.11 0.11 -0.16 -0.21 -0.07 0.19 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.07 -0.04 0.02 0.01 -0.01 0.01 0.11 -0.31 0.20 0.31 0.03 -0.21 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.39 0.28 -0.02 -0.00 0.00 -0.00 -0.05 0.05 -0.02 0.01 -0.03 0.02 -0.05 0.07 -0.03 0.04 0.01 -0.01 -0.09 0.02 0.04 0.64 -0.52 0.07 0.03 0.01 -0.02 -0.01 -0.03 0.03 0.03 0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 0.00 -0.16 -0.06 0.05 0.01 -0.06 0.06 0.01 0.03 -0.03 -0.03 0.00 0.02 -0.00 -0.00 -0.00 0.01 0.01 -0.02 -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 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -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 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.00 0.21 0.30 -0.20 -0.25 -0.33 -0.36 0.43 -0.37 0.45 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.27 -0.27 -0.26 0.37 0.34 0.48 -0.41 -0.29 0.22 -0.00 -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 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 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 0.34 -0.19 0.76 -0.41 0.32 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 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.08 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.12 -0.15 0.08 0.33 0.45 0.46 0.39 -0.34 0.40 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.07 -0.03 -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 -0.18 0.16 0.16 0.36 0.34 0.48 0.49 0.33 -0.28 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 -0.08 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.45 0.63 -0.43 0.19 0.24 0.27 -0.12 0.08 -0.12 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.07 -0.02 -0.06 -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 -0.49 0.50 0.47 0.09 0.07 0.09 -0.38 -0.27 0.20 0.01 0.01 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 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 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.20 -0.11 0.45 0.67 -0.53 -0.09 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.04 -0.07 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.49 0.78 -0.39 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 0.05 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.40 -0.56 0.72 -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 17 16 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 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 17 16 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 34.96885 31.97207 30.97376 15.99491 15.99491 15.99491 15.99491 15.99491 14.00307 14.00307 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 323.97366 0.99994 -0.0096 0.00608 0.00967 0.99989 -0.01103 -0.00598 0.01109 0.99992 asymmetric 1 0.02821 0.00858 0.00817 0.58775 0.17887 0.17015 524585.9 27.10 53.35 86.49 105.52 109.82 137.07 163.05 165.65 191.57 197.18 230.64 247.09 282.99 298.70 345.05 398.42 407.94 425.16 477.08 526.31 542.73 552.93 560.75 632.65 640.28 659.73 807.53 826.34 862.76 890.46 930.78 992.57 1021.93 1055.44 1074.57 1096.23 1108.01 1136.77 1278.75 1292.47 1331.82 1338.17 1450.79 1454.06 1482.54 1563.29 1572.74 1638.91 1678.87 1684.54 1710.53 1714.63 1746.17 1773.17 1844.40 1893.32 1895.08 1976.24 2000.36 2080.60 2109.12 2117.94 2120.76 2128.22 2129.29 2134.32 2136.37 2149.20 2354.80 2380.70 2602.45 4379.77 4394.49 4460.61 4499.11 4521.66 4545.06 4551.79 4566.75 4604.33 4629.49 0.199804 0.219021 0.219966 0.150296 -2034.593135 -2034.573918 -2034.572973 -2034.642643 137.438 68.618 146.631 0.000 0.000 0.000 0.889 2.981 43.222 0.889 2.981 34.151 135.661 62.656 69.258 1 0.593 1.986 6.753 2 0.594 1.982 5.409 3 0.597 1.973 4.453 4 0.599 1.967 4.062 5 0.599 1.965 3.983 6 0.603 1.953 3.549 7 0.607 1.938 3.211 8 0.608 1.937 3.180 9 0.613 1.920 2.900 10 0.614 1.916 2.845 11 0.622 1.891 2.546 12 0.626 1.877 2.416 13 0.636 1.845 2.164 14 0.641 1.829 2.065 15 0.657 1.780 1.804 16 0.678 1.716 1.553 17 0.682 1.704 1.512 18 0.690 1.682 1.442 19 0.714 1.612 1.252 20 0.739 1.543 1.097 21 0.748 1.519 1.050 22 0.753 1.504 1.022 23 0.758 1.492 1.001 24 0.800 1.384 0.828 25 0.804 1.372 0.811 26 0.817 1.342 0.770 27 0.917 1.115 0.521 28 0.931 1.087 0.496 29 0.958 1.033 0.450 30 0.979 0.992 0.418 0.738733e-69 -69.131512 -159.181190 0.591505e+23 22.771959 52.434372 0.496679e-84 -84.303924 -194.116960 1 0.109965e+02 1.041255 2.397577 2 0.558060e+01 0.746681 1.719296 3 0.343521e+01 0.535953 1.234078 4 0.281082e+01 0.448833 1.033476 5 0.269963e+01 0.431305 0.993116 6 0.215616e+01 0.333681 0.768330 7 0.180599e+01 0.256715 0.591108 8 0.177695e+01 0.249674 0.574896 9 0.152989e+01 0.184661 0.425197 10 0.148483e+01 0.171677 0.395300 11 0.126101e+01 0.100720 0.231917 12 0.117279e+01 0.069221 0.159387 13 0.101503e+01 0.006481 0.014922 14 0.957608e+00 -0.018812 -0.043317 15 0.817664e+00 -0.087425 -0.201304 16 0.695418e+00 -0.157754 -0.363243 17 0.676823e+00 -0.169525 -0.390345 18 0.645186e+00 -0.190315 -0.438217 19 0.562938e+00 -0.249539 -0.574586 20 0.499119e+00 -0.301796 -0.694911 21 0.480241e+00 -0.318541 -0.733468 22 0.469049e+00 -0.328782 -0.757049 23 0.460731e+00 -0.336553 -0.774942 24 0.393236e+00 -0.405347 -0.933346 25 0.386899e+00 -0.412402 -0.949590 26 0.371387e+00 -0.430173 -0.990510 27 0.276577e+00 -0.558184 -1.285266 28 0.266825e+00 -0.573774 -1.321164 29 0.249102e+00 -0.603623 -1.389893 30 0.236566e+00 -0.626049 -1.441530 0.397692e+08 7.599546 17.498602 1 0.115079e+02 1.060995 2.443031 2 0.610295e+01 0.785540 1.808773 3 0.397141e+01 0.598944 1.379120 4 0.335494e+01 0.525685 1.210435 5 0.324555e+01 0.511288 1.177284 6 0.271338e+01 0.433510 0.998194 7 0.237393e+01 0.375467 0.864545 8 0.234595e+01 0.370319 0.852691 9 0.210952e+01 0.324184 0.746462 10 0.206675e+01 0.315289 0.725979 11 0.185652e+01 0.268701 0.618706 12 0.177493e+01 0.249181 0.573760 13 0.163150e+01 0.212587 0.489500 14 0.158028e+01 0.198735 0.457604 15 0.145842e+01 0.163883 0.377355 16 0.135651e+01 0.132422 0.304914 17 0.134148e+01 0.127584 0.293774 18 0.131625e+01 0.119339 0.274787 19 0.125293e+01 0.097926 0.225482 20 0.120648e+01 0.081522 0.187710 21 0.119328e+01 0.076741 0.176702 22 0.118557e+01 0.073927 0.170224 23 0.117991e+01 0.071848 0.165435 24 0.113611e+01 0.055420 0.127609 25 0.113221e+01 0.053928 0.124173 26 0.112284e+01 0.050317 0.115860 27 0.107140e+01 0.029951 0.068964 28 0.106674e+01 0.028059 0.064608 29 0.105862e+01 0.024738 0.056962 30 0.105314e+01 0.022486 0.051776 0.100000e+01 0.000000 0.000000 0.229202e+09 8.360218 19.250114 0.648924e+07 6.812194 15.685656 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5866 3.0179 -0.0126 5.4904 -138.7577 -149.0639 -120.8376 -12.2623 -2.8609 -2.3106 -2.5379 -12.8442 15.3821 -12.2623 -2.8609 -2.3106 -29.4827 2.1927 -7.7132 43.8183 77.2966 -8.7054 -9.1203 13.6456 2.3719 10.1845 -6090.2256 -1496.6677 -980.0513 -283.8331 43.4509 -71.3439 -23.6201 -25.3735 18.9473 -1290.4965 -1170.5800 -405.5762 -108.6578 -23.9865 -25.0781 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2034.792939 6.083E-9 1.495E-5 0.1998042 0.2190214 -2034.5739176 -2034.5729734 -2034.6426425 -1.7738047,-5.4164624,7.1902671,-8.0938821,-4.1208695,-8.875511 C01 [X(C9H10Cl1N2O5P1S1)] -1.7582342 -0.9609993 -0.8069095 -0.8686878 0.3518029 -0.243808 0.3793025 -0.239729 0.102165 -0.2951023 0.1152148 -0.1970898 -0.5471937 -0.2089058 0.0807667 -0.3772877 -0.4248706 0.0512967 0.1262434 0.2584285 -0.4888394 3.2253017 0.1197169 -0.1997434 0.0719423 2.7583341 0.2367889 -0.2557525 -0.5987273 2.7432633 -1.738256 0.7308728 -0.0597059 0.737623 -0.6459094 -0.1427109 -0.3932082 -0.0529687 -0.7303847 -1.5041835 0.5066415 0.4790285 0.7588596 -1.2912295 -0.46046 0.611041 -0.2586013 -1.1829566 -1.3619646 0.3468086 -0.5454848 0.1790593 -0.9760502 0.1376707 -0.4829344 0.4147453 -1.4995262 -1.9297222 1.013733 0.3535997 0.9112488 -1.2400526 -0.2892364 0.3267206 -0.3431011 -0.7051698 -1.2741636 -0.4019066 0.031184 -0.4682584 -1.4971342 -0.0360102 0.1176783 0.1591606 -0.9409815 -1.6355871 0.4166372 -0.1638727 0.6627702 -0.8853231 -0.1679826 -0.0743281 -0.6908389 -1.1135914 -0.4945237 -0.0160168 -0.169341 0.0731491 -0.3311423 0.0605635 0.0424103 -0.0445653 -0.5521062 1.6546169 -0.4962985 0.0616689 -0.5568141 0.4268025 -0.0690477 0.7168357 -0.4190363 0.1952544 0.6794577 0.4486066 0.5009518 0.5701728 0.6261039 0.1487009 0.7633698 0.2809082 0.5666025 0.500064 -0.3155547 -0.2779161 -0.5622438 0.4884744 0.1370991 -1.1286311 0.5538637 0.1623035 2.8070097 -1.5359823 -0.3336386 -1.3065003 1.6702163 0.542706 -0.0911986 0.7526142 1.6984519 0.0773844 -0.0460174 0.0505106 -0.1322435 -0.0175189 0.0223284 -0.0879702 0.089565 0.0799778 1.0156898 -0.5172484 0.2993863 -0.3556376 0.1181468 -0.1483591 0.8483995 -0.4182379 0.0176805 -0.138142 0.1093932 0.1674099 -0.0521502 0.0209927 0.0139836 -0.4099159 0.2944371 0.3194398 0.6164684 -0.1928793 -0.2832796 -0.1704186 0.4154144 0.2039244 -0.5209487 0.3307966 0.7925376 0.615694 -0.3126929 0.2807201 -0.3595164 0.6446774 -0.3621733 0.1344892 -0.1958277 0.4175369 0.0374583 -0.079842 0.0467429 -0.1513742 0.0243352 -0.0116133 -0.0721547 -0.0369131 0.0388131 0.0453644 -0.0366656 -0.0514492 -0.0354377 0.0017122 -0.0298447 -0.0328875 -0.066017 0.126209 0.160213 0.0112842 -0.0248346 0.0250976 0.1803328 -0.0137317 -0.0182228 -0.0190501 0.1023462 0.0438382 0.0654262 0.022489 0.0759155 0.1049 -0.0328728 0.0396731 -0.0411649 0.0963794 0.0299912 0.0926028 0.0309844 0.1172924 -0.0209766 0.0077064 0.0197435 0.0440944 0.0235179 -0.0158252 -0.040602 0.0870979 -0.1094107 -0.0285397 0.0377844 0.0957101 -0.0411173 0.0224096 -0.0145472 -0.0172653 -0.0883228 0.013975 0.0948967 -0.0424269 0.0122155 -0.0730212 -0.0372976 0.0487977 0.0305303 -0.0895789 -0.0027415 0.0310761 -0.0531522 -0.1046386 -0.0244006 -0.0204607 -0.0079726 -0.086708 0.0078808 -0.0025151 -0.0648935 0.0996418 -0.0040082 0.0442537 0.089675 -0.0265804 0.0605295 0.0305543 0.0661418 0.0569541 0.057262 0.1173718 -0.0144934 -0.0239945 302.3474556|-45.8949856|215.954133|9.9283816|11.4855094|233.8961922 0.000015493 -0.000014369 0.000007389 0.000011509 0.000003569 -0.000013670 -0.000017141 0.000038299 -0.000043565 -0.000018064 0.000007812 0.000034988 0.000010236 -0.000009101 0.000031154 -0.000012464 0.000014348 0.000032105 0.000001251 0.000008419 0.000004273 -0.000012373 -0.000020941 -0.000011935 0.000017015 0.000021520 -0.000000495 0.000000813 0.000002650 -0.000008486 -0.000002342 0.000003488 0.000031369 -0.000021040 0.000006314 -0.000008697 0.000024436 -0.000024958 -0.000035133 -0.000011841 -0.000016181 0.000005286 0.000009206 -0.000008960 0.000016054 -0.000027257 0.000007624 -0.000005852 0.000012604 -0.000002018 0.000006169 0.000002390 -0.000002953 -0.000031847 0.000027897 -0.000019176 -0.000007105 0.000004636 0.000007253 0.000007440 0.000006474 0.000010485 0.000010802 -0.000006207 -0.000008828 0.000006100 -0.000000081 0.000004432 0.000000509 0.000000091 0.000003769 0.000001460 -0.000002197 -0.000000688 -0.000004091 0.000002366 -0.000004063 0.000002843 -0.000005128 -0.000005269 -0.000005849 -0.000005510 -0.000002425 -0.000012122 -0.000004774 -0.000000051 -0.000009093 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1181,1.1727,-.9877;1.3798,.6104,2.1504;2.571,.9431,.4505;-.7012,-1.5416,-1.4725;3.4886,-.3575,.3924;1.6488,.7355,-.8508;1.2759,-2.4276,-.7719;3.2341,2.2732,.538;-.1141,-1.2133,.6639;-2.0482,.1039,1.3392;-1.3388,-.5787,.4696;.7332,-1.1069,1.824;-1.682,-.7963,-.8641;.2871,-1.7905,-.5274;-2.8419,-.2822,-1.3841;-3.6054,.4504,-.4621;-3.1966,.6216,.858;4.1953,-.7715,-.8157;.7491,1.7789,-1.3139;.1678,-1.351,2.7225;1.5657,-1.7962,1.7088;-3.1416,-.423,-2.4139;-3.8039,1.1906,1.5513;4.7667,-1.6515,-.5284;4.8675,.0216,-1.1477;3.4768,-1.0253,-1.5943;.2803,1.3858,-2.2135;1.3107,2.6846,-1.546;-.0106,1.9874,-.5572; Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C9H10ClN2O5PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1181,1.1727,-.9877;1.3798,.6104,2.1504;2.571,.9431,.4505;-.7012,-1.5416,-1.4725;3.4886,-.3575,.3924;1.6488,.7355,-.8508;1.2759,-2.4276,-.7719;3.2341,2.2732,.538;-.1141,-1.2133,.6639;-2.0482,.1039,1.3392;-1.3388,-.5787,.4696;.7332,-1.1069,1.824;-1.682,-.7963,-.8641;.2871,-1.7905,-.5274;-2.8419,-.2822,-1.3841;-3.6054,.4504,-.4621;-3.1966,.6216,.858;4.1953,-.7715,-.8157;.7491,1.7789,-1.3139;.1678,-1.351,2.7225;1.5657,-1.7962,1.7088;-3.1416,-.423,-2.4139;-3.8039,1.1906,1.5513;4.7667,-1.6515,-.5284;4.8675,.0216,-1.1477;3.4768,-1.0253,-1.5942;.2803,1.3858,-2.2135;1.3107,2.6846,-1.546;-.0106,1.9874,-.5572; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Azamethiphos CONF31 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 521 A 502 A 502 809 521 83 83 2011.2205819950 29 29 29 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 -0.0373156355 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.237837 0.000000 7.825861 2.102221 0.000000 5.206924 4.699647 4.536420 0.000000 8.849978 2.911065 1.592766 4.736501 0.000000 6.782370 3.015819 1.608458 3.330743 2.474948 0.000000 7.341077 4.216592 3.812225 2.276914 3.246088 3.185903 0.000000 8.561452 2.966966 1.488765 5.837931 2.646971 2.608993 5.258094 0.000000 5.784490 2.786946 3.450431 2.239764 3.712917 3.033089 2.338408 4.835455 0.000000 3.997645 3.558883 4.778245 3.525377 5.636128 4.343153 4.681344 5.766325 2.435525 0.000000 4.413038 3.410181 4.195575 2.259553 4.833059 3.520808 3.434511 5.389728 1.392856 1.313612 0.000000 6.880377 1.863781 3.076796 3.621200 3.194272 3.374494 2.962667 4.396941 1.440510 3.072000 2.531022 0.000000 3.962275 4.521050 4.779284 1.373891 5.339112 3.666090 3.379060 5.962832 2.228566 2.408158 1.394245 3.626965 0.000000 6.181337 3.758797 3.693906 1.389900 3.626161 2.887733 1.201356 5.131578 1.383254 3.539357 2.259634 2.489043 2.231348 0.000000 2.730407 5.577781 5.845221 2.485284 6.575475 4.635272 4.683290 6.866001 3.535788 2.862815 2.404944 4.873708 1.371216 3.577645 0.000000 1.756774 5.630517 6.262908 3.663833 7.190836 5.276238 5.674984 7.148548 4.027974 2.406184 2.658001 5.145346 2.327146 4.491949 1.403490 0.000000 2.720795 4.755358 5.790941 4.042054 6.772555 5.139138 5.653063 6.647100 3.592491 1.348443 2.245717 4.400428 2.696372 4.458026 2.443364 1.392571 0.000000 9.515769 4.316782 2.679830 5.000027 1.459621 2.959256 3.356751 3.467948 4.577760 6.662754 5.684678 4.366595 5.877537 4.049140 7.077059 7.903777 7.706031 0.000000 5.907440 3.709988 2.670388 3.626871 3.870482 1.453452 4.273787 3.138350 3.689094 4.203494 3.619163 4.263093 3.569863 3.684038 4.140987 4.631625 4.650255 4.316153 0.000000 6.933647 2.375544 4.024945 4.288257 4.176569 4.394880 3.820661 5.225741 2.082364 2.990143 2.818044 1.089255 4.073393 3.281632 5.202376 5.255830 4.322788 5.392170 5.140616 0.000000 7.794764 2.453760 3.177684 3.914614 2.738671 3.601095 2.576201 4.551241 2.062386 4.099647 3.384287 1.086921 4.262219 2.575954 5.593295 6.041523 5.408192 3.786619 4.752298 1.783138 0.000000 2.913285 6.507157 6.534888 2.844831 7.199935 5.170343 5.121323 7.525459 4.388919 3.944525 3.404298 5.782817 2.161444 4.145442 1.081719 2.188057 3.435123 7.517023 4.603856 6.180254 6.406291 0.000000 2.859042 5.250367 6.474046 5.122097 7.544596 5.975738 6.655300 7.192535 4.492300 2.075664 3.221451 5.092947 3.779549 5.472192 3.422231 2.154368 1.083178 8.569780 5.411597 4.858613 6.146393 4.331957 0.000000 10.290669 4.874806 3.537164 5.549918 2.038653 3.939992 3.584389 4.346218 5.043485 7.281054 6.278881 4.701094 6.513818 4.481784 7.778079 8.632243 8.396691 1.087893 5.340995 5.639931 3.908098 8.222269 9.266058 0.000000 10.052972 4.836111 2.945675 5.793005 2.101688 3.310243 4.363404 3.252563 5.442712 7.349727 6.441546 5.215076 6.606380 4.964668 7.718929 8.511369 8.331393 1.091341 4.480681 6.240927 4.729287 8.120664 9.156664 1.786932 0.000000 8.892247 4.592943 2.979263 4.211535 2.095945 2.644764 2.736182 3.935170 4.246097 6.356618 5.258217 4.383893 5.215214 3.449304 6.365705 7.322390 7.297982 1.089394 3.922067 5.448805 3.893199 6.696080 8.234944 1.786628 1.797034 0.000000 5.539889 4.566544 3.541238 3.175275 4.485931 2.037788 4.196581 4.133211 3.897428 4.436993 3.698634 4.766534 3.230017 3.596078 3.635619 4.363569 4.701787 4.683549 1.087917 5.645031 5.211702 3.875683 5.558102 5.673943 4.902985 4.051556 0.000000 6.627786 4.239153 2.933819 4.681262 4.213701 2.096830 5.170551 2.865665 4.701822 5.125154 4.661769 5.105480 4.640911 4.702297 5.106071 5.507715 5.509216 4.560583 1.090725 5.984339 5.544029 5.498480 6.163227 5.637520 4.460985 4.296247 1.787211 0.000000 5.189939 3.340708 2.961576 3.710584 4.317980 2.099289 4.603551 3.436503 3.427207 3.360918 3.066483 3.974643 3.261360 3.789672 3.721629 3.910731 3.744160 5.036687 1.092302 4.683257 4.683453 4.365773 4.412488 6.005471 5.292303 4.723755 1.785942 1.791596 0.000000 C9H10ClN2O5PS 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 0 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2457,-.6075,-.7101;-1.6242,-1.4576,1.4037;-2.5679,-.9089,-.3928;.8147,2.1134,-.4364;-3.5263,.2829,.0521;-1.4939,-.1269,-1.2995;-1.2738,2.604,.3265;-3.1777,-2.1029,-1.0403;-.0308,.8183,1.1836;1.8547,-.7074,1.4047;1.2354,.3246,.8784;-1.0166,.1908,2.0259;1.7396,1.1447,-.13;-.2983,1.904,.3693;2.9789,.914,-.6697;3.6471,-.1882,-.1143;3.0776,-.9596,.8956;-4.087,1.2406,-.896;-.4966,-.8434,-2.077;-.5845,-.0377,2.9994;-1.8565,.8711,2.1415;3.4038,1.5225,-1.4566;3.6138,-1.8051,1.3091;-4.7291,1.8898,-.3045;-4.6747,.7189,-1.6533;-3.285,1.8183,-1.354;.0678,-.0796,-2.6077;-.9829,-1.5144,-2.7862;.1664,-1.4063,-1.4161; 0.5877502 0.1788692 0.1701455 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= 502 RedAO= T EigKep= 3.23D-06 NBF= 502 NBsUse= 501 1.00D-06 EigRej= 9.22D-07 NBFU= 501 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= 518 518 518 518 518 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2034.79293897388 -2034.79293897395 -0.000000000075 -2034.79293897 2 2.029475709360e+03 -8.827916934006e+03 2.752460818025e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549194615 LenY= 7548922653 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. PT342.900S 2024-09-21T20:15:57.000 -101.57041 -88.87370 -77.20005 -19.21885 -19.16909 -19.16808 -19.13742 -19.10794 -14.40193 -14.34672 -10.35930 -10.27515 -10.27022 -10.26610 -10.26002 -10.23370 -10.22887 -10.22656 -10.22258 -9.48481 -7.96054 -7.24953 -7.23957 -7.23929 -6.68169 -5.92424 -5.92062 -5.91439 -4.84411 -4.84348 -4.84210 -1.16972 -1.09881 -1.07377 -1.04861 -1.01707 -0.99155 -0.96955 -0.89346 -0.82979 -0.81505 -0.76898 -0.74517 -0.71296 -0.70573 -0.68239 -0.66415 -0.62901 -0.58558 -0.57856 -0.55727 -0.53659 -0.52900 -0.52299 -0.50228 -0.49035 -0.48311 -0.47570 -0.46575 -0.45971 -0.45677 -0.45092 -0.44807 -0.43970 -0.43300 -0.43029 -0.42525 -0.39682 -0.38841 -0.37945 -0.36686 -0.36319 -0.34354 -0.33962 -0.33107 -0.32890 -0.32406 -0.31682 -0.31453 -0.30596 -0.30013 -0.27616 -0.24889 -0.06010 -0.03456 -0.01968 -0.00943 -0.00225 0.00323 0.00989 0.01369 0.02427 0.02646 0.02778 0.03282 0.03980 0.04400 0.05011 0.05466 0.05484 0.05964 0.06285 0.06715 0.06957 0.07774 0.08023 0.08501 0.08698 0.08865 0.09392 0.10083 0.10403 0.10618 0.10953 0.11018 0.11396 0.11981 0.12180 0.12445 0.12803 0.13271 0.13513 0.13944 0.14136 0.14552 0.15106 0.15297 0.15696 0.15888 0.16463 0.16831 0.17114 0.17918 0.18378 0.18568 0.18787 0.19181 0.19549 0.19818 0.20076 0.20622 0.21052 0.21497 0.21527 0.21906 0.22086 0.22668 0.22756 0.23272 0.23856 0.24040 0.24823 0.24974 0.25471 0.26534 0.26795 0.26843 0.27275 0.27671 0.27776 0.28033 0.28490 0.28786 0.29174 0.29961 0.30131 0.30651 0.30927 0.31529 0.31568 0.31843 0.32750 0.32897 0.33357 0.33827 0.33891 0.34274 0.34601 0.35813 0.36262 0.36525 0.37493 0.38117 0.38876 0.39308 0.39821 0.40295 0.40612 0.41339 0.42837 0.43383 0.44141 0.45454 0.45621 0.46072 0.46657 0.47847 0.49167 0.49712 0.50129 0.50762 0.52880 0.53711 0.54309 0.55468 0.55826 0.56281 0.57380 0.58610 0.58970 0.59351 0.61319 0.61801 0.62414 0.63243 0.63605 0.65095 0.65178 0.65779 0.66565 0.67127 0.67697 0.68449 0.68822 0.69449 0.70462 0.71918 0.72697 0.73649 0.74073 0.74952 0.75408 0.76587 0.77542 0.78204 0.79695 0.80243 0.81968 0.82233 0.83150 0.84611 0.84903 0.85599 0.86044 0.87078 0.87928 0.89311 0.90631 0.91124 0.92196 0.92656 0.93605 0.94275 0.94470 0.95191 0.96482 0.97644 0.97927 0.99051 0.99938 1.00907 1.01211 1.03355 1.04728 1.06027 1.06292 1.07830 1.08322 1.08965 1.10047 1.10599 1.11458 1.11898 1.13894 1.14333 1.15255 1.16330 1.16838 1.17961 1.18829 1.19113 1.20781 1.21650 1.23182 1.23992 1.24811 1.25717 1.26514 1.27307 1.28425 1.29608 1.31090 1.32890 1.34547 1.36228 1.39128 1.40154 1.41517 1.41884 1.44090 1.46203 1.47386 1.48314 1.49929 1.51376 1.53632 1.55647 1.56136 1.57571 1.58271 1.59078 1.59675 1.60193 1.61908 1.62993 1.63736 1.64516 1.65842 1.66901 1.67888 1.69174 1.69650 1.70827 1.71288 1.72840 1.73935 1.74385 1.75988 1.76588 1.78859 1.80728 1.82906 1.83387 1.84064 1.85064 1.85882 1.87570 1.88640 1.89579 1.90222 1.91682 1.93341 1.96766 1.97035 1.99374 2.00262 2.01727 2.02201 2.03671 2.04195 2.05536 2.07586 2.10909 2.12943 2.14419 2.15816 2.16923 2.18675 2.19443 2.20659 2.21999 2.24252 2.26583 2.27788 2.36775 2.37847 2.43976 2.44689 2.44978 2.46390 2.49858 2.50543 2.50804 2.52492 2.52740 2.53017 2.54363 2.55140 2.57136 2.57447 2.61378 2.63117 2.64058 2.66470 2.66902 2.68430 2.70823 2.71973 2.74053 2.75850 2.76866 2.77965 2.78994 2.79161 2.82312 2.82996 2.83926 2.84674 2.85615 2.86507 2.87369 2.87805 2.89999 2.90956 2.94015 2.94169 2.95855 2.97807 2.99953 3.01434 3.02077 3.04022 3.06208 3.07149 3.08475 3.09242 3.10213 3.11208 3.14521 3.15595 3.18759 3.20851 3.22689 3.25794 3.27914 3.36461 3.37279 3.42452 3.46143 3.50420 3.57000 3.58579 3.59208 3.60856 3.69351 3.71551 3.75719 3.78111 3.79356 3.79948 3.81603 3.82258 3.93541 3.95113 3.95717 3.98145 4.02648 4.03736 4.08040 4.14096 4.37600 4.51911 4.85374 4.94906 5.00364 5.02354 5.03075 5.06172 5.07211 5.11495 5.12592 5.17524 5.20003 5.23449 5.26946 5.44352 5.45044 5.49198 5.75540 5.93028 7.27622 7.94772 9.77180 13.95864 13.99074 14.11181 17.35414 17.46769 17.47420 23.61102 23.83505 23.84213 23.87115 23.90957 23.93553 23.99432 24.01776 24.11801 25.82577 26.08048 26.61101 35.53949 35.70171 49.88273 49.89947 49.92177 49.93008 50.04680 163.38201 189.14171 215.76342 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H 0.421674 0.005306 0.184453 -0.141931 -0.242980 -0.329795 -0.383386 -0.243245 0.221601 -0.141559 -0.236726 -0.512048 -0.046317 0.272734 -0.282152 0.356556 -0.413778 -0.301704 -0.274783 0.256369 0.276012 0.204293 0.185339 0.188131 0.192521 0.196989 0.186901 0.203246 0.198280 -0.00000 4.5866 3.0179 -0.0126 5.4904 -138.7577 -149.0640 -120.8376 -12.2623 -2.8609 -2.3106 -2.5379 -12.8442 15.3821 -12.2623 -2.8609 -2.3106 -29.4827 2.1927 -7.7132 43.8183 77.2967 -8.7054 -9.1203 13.6456 2.3719 10.1845 -6090.2258 -1496.6677 -980.0514 -283.8332 43.4509 -71.3440 -23.6201 -25.3735 18.9473 -1290.4966 -1170.5800 -405.5762 -108.6578 -23.9866 -25.0781 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FLAMENCA ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction Azamethiphos CONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2034.792939 RMSD=7.435e-09 Dipole=-1.7582342,-0.9609995,-0.8069089 Quadrupole=-1.7738056,-5.4164633,7.1902689,-8.0938909,-4.1208676,-8.8755108 PG=C01 [X(C9H10Cl1N2O5P1S1)] 0 -5.1181186625 1.1727095107 -0.9877085092 0 1.3797776897 0.6103807094 2.1503508633 0 2.5710287302 0.9430861123 0.4504795728 0 -0.7011823354 -1.541641494 -1.4725048099 0 3.4886071786 -0.3575227135 0.3924265422 0 1.6487577186 0.7354543704 -0.8508438481 0 1.2758533504 -2.4275655832 -0.7719310841 0 3.2341010489 2.2731575051 0.5380396868 0 -0.1141406854 -1.2132548644 0.6638678006 0 -2.048230113 0.1039247525 1.339231381 0 -1.3387692813 -0.5787437766 0.4696303807 0 0.7331589378 -1.106895869 1.8239712107 0 -1.6819573722 -0.7963353461 -0.8640842352 0 0.2871176222 -1.7904800944 -0.5274314601 0 -2.8418743839 -0.2821708303 -1.3841427621 0 -3.6054143051 0.4503989349 -0.4621170474 0 -3.1966006523 0.6216095906 0.8580392395 0 4.19532879 -0.771509583 -0.8157343967 0 0.7490816524 1.7788655419 -1.3138772926 0 0.1678089511 -1.3510066163 2.7224514985 0 1.5656569272 -1.7961604792 1.708825037 0 -3.1415604254 -0.4230129788 -2.4139328704 0 -3.8039327276 1.1906187336 1.5513294602 0 4.7667468401 -1.6515389535 -0.5284357144 0 4.8674511939 0.0216132585 -1.1477480882 0 3.4768101472 -1.025326776 -1.5942502872 0 0.2802542743 1.3858324227 -2.2134827108 0 1.310724613 2.6845908678 -1.5460389937 0 -0.0106235078 1.9873594873 -0.5572389378 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C9H10ClN2O5PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1181,1.1727,-.9877;1.3798,.6104,2.1504;2.571,.9431,.4505;-.7012,-1.5416,-1.4725;3.4886,-.3575,.3924;1.6488,.7355,-.8508;1.2759,-2.4276,-.7719;3.2341,2.2732,.538;-.1141,-1.2133,.6639;-2.0482,.1039,1.3392;-1.3388,-.5787,.4696;.7332,-1.1069,1.824;-1.682,-.7963,-.8641;.2871,-1.7905,-.5274;-2.8419,-.2822,-1.3841;-3.6054,.4504,-.4621;-3.1966,.6216,.858;4.1953,-.7715,-.8157;.7491,1.7789,-1.3139;.1678,-1.351,2.7225;1.5657,-1.7962,1.7088;-3.1416,-.423,-2.4139;-3.8039,1.1906,1.5513;4.7667,-1.6515,-.5284;4.8675,.0216,-1.1477;3.4768,-1.0253,-1.5942;.2803,1.3858,-2.2135;1.3107,2.6846,-1.546;-.0106,1.9874,-.5572; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Azamethiphos CONF31 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 521 A 502 A 502 809 521 83 83 2011.2205819950 29 29 29 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 -0.0373156355 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.237837 0.000000 7.825861 2.102221 0.000000 5.206924 4.699647 4.536420 0.000000 8.849978 2.911065 1.592766 4.736501 0.000000 6.782370 3.015819 1.608458 3.330743 2.474948 0.000000 7.341077 4.216592 3.812225 2.276914 3.246088 3.185903 0.000000 8.561452 2.966966 1.488765 5.837931 2.646971 2.608993 5.258094 0.000000 5.784490 2.786946 3.450431 2.239764 3.712917 3.033089 2.338408 4.835455 0.000000 3.997645 3.558883 4.778245 3.525377 5.636128 4.343153 4.681344 5.766325 2.435525 0.000000 4.413038 3.410181 4.195575 2.259553 4.833059 3.520808 3.434511 5.389728 1.392856 1.313612 0.000000 6.880377 1.863781 3.076796 3.621200 3.194272 3.374494 2.962667 4.396941 1.440510 3.072000 2.531022 0.000000 3.962275 4.521050 4.779284 1.373891 5.339112 3.666090 3.379060 5.962832 2.228566 2.408158 1.394245 3.626965 0.000000 6.181337 3.758797 3.693906 1.389900 3.626161 2.887733 1.201356 5.131578 1.383254 3.539357 2.259634 2.489043 2.231348 0.000000 2.730407 5.577781 5.845221 2.485284 6.575475 4.635272 4.683290 6.866001 3.535788 2.862815 2.404944 4.873708 1.371216 3.577645 0.000000 1.756774 5.630517 6.262908 3.663833 7.190836 5.276238 5.674984 7.148548 4.027974 2.406184 2.658001 5.145346 2.327146 4.491949 1.403490 0.000000 2.720795 4.755358 5.790941 4.042054 6.772555 5.139138 5.653063 6.647100 3.592491 1.348443 2.245717 4.400428 2.696372 4.458026 2.443364 1.392571 0.000000 9.515769 4.316782 2.679830 5.000027 1.459621 2.959256 3.356751 3.467948 4.577760 6.662754 5.684678 4.366595 5.877537 4.049140 7.077059 7.903777 7.706031 0.000000 5.907440 3.709988 2.670388 3.626871 3.870482 1.453452 4.273787 3.138350 3.689094 4.203494 3.619163 4.263093 3.569863 3.684038 4.140987 4.631625 4.650255 4.316153 0.000000 6.933647 2.375544 4.024945 4.288257 4.176569 4.394880 3.820661 5.225741 2.082364 2.990143 2.818044 1.089255 4.073393 3.281632 5.202376 5.255830 4.322788 5.392170 5.140616 0.000000 7.794764 2.453760 3.177684 3.914614 2.738671 3.601095 2.576201 4.551241 2.062386 4.099647 3.384287 1.086921 4.262219 2.575954 5.593295 6.041523 5.408192 3.786619 4.752298 1.783138 0.000000 2.913285 6.507157 6.534888 2.844831 7.199935 5.170343 5.121323 7.525459 4.388919 3.944525 3.404298 5.782817 2.161444 4.145442 1.081719 2.188057 3.435123 7.517023 4.603856 6.180254 6.406291 0.000000 2.859042 5.250367 6.474046 5.122097 7.544596 5.975738 6.655300 7.192535 4.492300 2.075664 3.221451 5.092947 3.779549 5.472192 3.422231 2.154368 1.083178 8.569780 5.411597 4.858613 6.146393 4.331957 0.000000 10.290669 4.874806 3.537164 5.549918 2.038653 3.939992 3.584389 4.346218 5.043485 7.281054 6.278881 4.701094 6.513818 4.481784 7.778079 8.632243 8.396691 1.087893 5.340995 5.639931 3.908098 8.222269 9.266058 0.000000 10.052972 4.836111 2.945675 5.793005 2.101688 3.310243 4.363404 3.252563 5.442712 7.349727 6.441546 5.215076 6.606380 4.964668 7.718929 8.511369 8.331393 1.091341 4.480681 6.240927 4.729287 8.120664 9.156664 1.786932 0.000000 8.892247 4.592943 2.979263 4.211535 2.095945 2.644764 2.736182 3.935170 4.246097 6.356618 5.258217 4.383893 5.215214 3.449304 6.365705 7.322390 7.297982 1.089394 3.922067 5.448805 3.893199 6.696080 8.234944 1.786628 1.797034 0.000000 5.539889 4.566544 3.541238 3.175275 4.485931 2.037788 4.196581 4.133211 3.897428 4.436993 3.698634 4.766534 3.230017 3.596078 3.635619 4.363569 4.701787 4.683549 1.087917 5.645031 5.211702 3.875683 5.558102 5.673943 4.902985 4.051556 0.000000 6.627786 4.239153 2.933819 4.681262 4.213701 2.096830 5.170551 2.865665 4.701822 5.125154 4.661769 5.105480 4.640911 4.702297 5.106071 5.507715 5.509216 4.560583 1.090725 5.984339 5.544029 5.498480 6.163227 5.637520 4.460985 4.296247 1.787211 0.000000 5.189939 3.340708 2.961576 3.710584 4.317980 2.099289 4.603551 3.436503 3.427207 3.360918 3.066483 3.974643 3.261360 3.789672 3.721629 3.910731 3.744160 5.036687 1.092302 4.683257 4.683453 4.365773 4.412488 6.005471 5.292303 4.723755 1.785942 1.791596 0.000000 C9H10ClN2O5PS 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 0 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2457,-.6075,-.7101;-1.6242,-1.4576,1.4037;-2.5679,-.9089,-.3928;.8147,2.1134,-.4364;-3.5263,.2829,.0521;-1.4939,-.1269,-1.2995;-1.2738,2.604,.3265;-3.1777,-2.1029,-1.0403;-.0308,.8183,1.1836;1.8547,-.7074,1.4047;1.2354,.3246,.8784;-1.0166,.1908,2.0259;1.7396,1.1447,-.13;-.2983,1.904,.3693;2.9789,.914,-.6697;3.6471,-.1882,-.1143;3.0776,-.9596,.8956;-4.087,1.2406,-.896;-.4966,-.8434,-2.077;-.5845,-.0377,2.9994;-1.8565,.8711,2.1415;3.4038,1.5225,-1.4566;3.6138,-1.8051,1.3091;-4.7291,1.8898,-.3045;-4.6747,.7189,-1.6533;-3.285,1.8183,-1.354;.0678,-.0796,-2.6077;-.9829,-1.5144,-2.7862;.1664,-1.4063,-1.4161; 0.5877502 0.1788692 0.1701455 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= 502 RedAO= T EigKep= 3.23D-06 NBF= 502 NBsUse= 501 1.00D-06 EigRej= 9.22D-07 NBFU= 501 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= 518 518 518 518 518 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2034.79293897388 -2034.79293897393 -0.000000000052 -2034.79293897 2 2.029475709360e+03 -8.827916934006e+03 2.752460818025e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549194615 LenY= 7548922653 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 4.5261 273.93 0.2529 0.000 81 85 -0.14412 83 84 0.68669 -2034.62660782 2 Singlet-A 5.1332 241.53 0.0049 0.000 80 84 0.26006 82 84 0.65354 3 Singlet-A 5.2970 234.06 0.1555 0.000 81 84 0.17725 83 85 0.66909 4 Singlet-A 5.5250 224.40 0.0024 0.000 80 84 0.62035 82 84 -0.24198 82 85 0.15493 82 86 -0.11695 5 Singlet-A 5.5775 222.30 0.0454 0.000 81 84 0.12632 82 85 0.15018 82 86 -0.14287 83 86 0.63679 6 Singlet-A 5.6288 220.27 0.0040 0.000 80 84 -0.15423 82 85 0.45549 82 86 -0.42031 83 86 -0.23388 7 Singlet-A 5.7347 216.20 0.0076 0.000 83 86 0.10023 83 87 0.27881 83 88 0.60862 83 89 0.15394 8 Singlet-A 5.9001 210.14 0.0130 0.000 80 85 0.20589 82 85 0.23685 82 86 0.25313 83 87 0.51387 83 88 -0.22371 9 Singlet-A 5.9203 209.42 0.0060 0.000 80 85 -0.29131 82 85 -0.30599 82 86 -0.35319 83 87 0.36762 83 88 -0.19331 10 Singlet-A 6.1017 203.20 0.0033 0.000 83 88 -0.13206 83 89 0.67185 PT7793.900S 2024-09-21T20:37:46.000 -101.57041 -88.87370 -77.20005 -19.21885 -19.16909 -19.16808 -19.13742 -19.10794 -14.40193 -14.34672 -10.35930 -10.27515 -10.27022 -10.26610 -10.26002 -10.23370 -10.22887 -10.22656 -10.22258 -9.48481 -7.96054 -7.24953 -7.23957 -7.23929 -6.68169 -5.92424 -5.92062 -5.91439 -4.84411 -4.84348 -4.84210 -1.16972 -1.09881 -1.07377 -1.04861 -1.01707 -0.99155 -0.96955 -0.89346 -0.82979 -0.81505 -0.76898 -0.74517 -0.71296 -0.70573 -0.68239 -0.66415 -0.62901 -0.58558 -0.57856 -0.55727 -0.53659 -0.52900 -0.52299 -0.50228 -0.49035 -0.48311 -0.47570 -0.46575 -0.45971 -0.45677 -0.45092 -0.44807 -0.43970 -0.43300 -0.43029 -0.42525 -0.39682 -0.38841 -0.37945 -0.36686 -0.36319 -0.34354 -0.33962 -0.33107 -0.32890 -0.32406 -0.31682 -0.31453 -0.30596 -0.30013 -0.27616 -0.24889 -0.06010 -0.03456 -0.01968 -0.00943 -0.00225 0.00323 0.00989 0.01369 0.02427 0.02646 0.02778 0.03282 0.03980 0.04400 0.05011 0.05466 0.05484 0.05964 0.06285 0.06715 0.06957 0.07774 0.08023 0.08501 0.08698 0.08865 0.09392 0.10083 0.10403 0.10618 0.10953 0.11018 0.11396 0.11981 0.12180 0.12445 0.12803 0.13271 0.13513 0.13944 0.14136 0.14552 0.15106 0.15297 0.15696 0.15888 0.16463 0.16831 0.17114 0.17918 0.18378 0.18568 0.18787 0.19181 0.19549 0.19818 0.20076 0.20622 0.21052 0.21497 0.21527 0.21906 0.22086 0.22668 0.22756 0.23272 0.23856 0.24040 0.24823 0.24974 0.25471 0.26534 0.26795 0.26843 0.27275 0.27671 0.27776 0.28033 0.28490 0.28786 0.29174 0.29961 0.30131 0.30651 0.30927 0.31529 0.31568 0.31843 0.32750 0.32897 0.33357 0.33827 0.33891 0.34274 0.34601 0.35813 0.36262 0.36525 0.37493 0.38117 0.38876 0.39308 0.39821 0.40295 0.40612 0.41339 0.42837 0.43383 0.44141 0.45454 0.45621 0.46072 0.46657 0.47847 0.49167 0.49712 0.50129 0.50762 0.52880 0.53711 0.54309 0.55468 0.55826 0.56281 0.57380 0.58610 0.58970 0.59351 0.61319 0.61801 0.62414 0.63243 0.63605 0.65095 0.65178 0.65779 0.66565 0.67127 0.67697 0.68449 0.68822 0.69449 0.70462 0.71918 0.72697 0.73649 0.74073 0.74952 0.75408 0.76587 0.77542 0.78204 0.79695 0.80243 0.81968 0.82233 0.83150 0.84611 0.84903 0.85599 0.86044 0.87078 0.87928 0.89311 0.90631 0.91124 0.92196 0.92656 0.93605 0.94275 0.94470 0.95191 0.96482 0.97644 0.97927 0.99051 0.99938 1.00907 1.01211 1.03355 1.04728 1.06027 1.06292 1.07830 1.08322 1.08965 1.10047 1.10599 1.11458 1.11898 1.13894 1.14333 1.15255 1.16330 1.16838 1.17961 1.18829 1.19113 1.20781 1.21650 1.23182 1.23992 1.24811 1.25717 1.26514 1.27307 1.28425 1.29608 1.31090 1.32890 1.34547 1.36228 1.39128 1.40154 1.41517 1.41884 1.44090 1.46203 1.47386 1.48314 1.49929 1.51376 1.53632 1.55647 1.56136 1.57571 1.58271 1.59078 1.59675 1.60193 1.61908 1.62993 1.63736 1.64516 1.65842 1.66901 1.67888 1.69174 1.69650 1.70827 1.71288 1.72840 1.73935 1.74385 1.75988 1.76588 1.78859 1.80728 1.82906 1.83387 1.84064 1.85064 1.85882 1.87570 1.88640 1.89579 1.90222 1.91682 1.93341 1.96766 1.97035 1.99374 2.00262 2.01727 2.02201 2.03671 2.04195 2.05536 2.07586 2.10909 2.12943 2.14419 2.15816 2.16923 2.18675 2.19443 2.20659 2.21999 2.24252 2.26583 2.27788 2.36775 2.37847 2.43976 2.44689 2.44978 2.46390 2.49858 2.50543 2.50804 2.52492 2.52740 2.53017 2.54363 2.55140 2.57136 2.57447 2.61378 2.63117 2.64058 2.66470 2.66902 2.68430 2.70823 2.71973 2.74053 2.75850 2.76866 2.77965 2.78994 2.79161 2.82312 2.82996 2.83926 2.84674 2.85615 2.86507 2.87369 2.87805 2.89999 2.90956 2.94015 2.94169 2.95855 2.97807 2.99953 3.01434 3.02077 3.04022 3.06208 3.07149 3.08475 3.09242 3.10213 3.11208 3.14521 3.15595 3.18759 3.20851 3.22689 3.25794 3.27914 3.36461 3.37279 3.42452 3.46143 3.50420 3.57000 3.58579 3.59208 3.60856 3.69351 3.71551 3.75719 3.78111 3.79356 3.79948 3.81603 3.82258 3.93541 3.95113 3.95717 3.98145 4.02648 4.03736 4.08040 4.14096 4.37600 4.51911 4.85374 4.94906 5.00364 5.02354 5.03075 5.06172 5.07211 5.11495 5.12592 5.17524 5.20003 5.23449 5.26946 5.44352 5.45044 5.49198 5.75540 5.93028 7.27622 7.94772 9.77180 13.95864 13.99074 14.11181 17.35414 17.46769 17.47420 23.61102 23.83505 23.84213 23.87115 23.90957 23.93553 23.99432 24.01776 24.11801 25.82577 26.08048 26.61101 35.53949 35.70171 49.88273 49.89947 49.92177 49.93008 50.04680 163.38201 189.14171 215.76342 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H 0.421674 0.005306 0.184453 -0.141931 -0.242980 -0.329795 -0.383386 -0.243245 0.221601 -0.141559 -0.236726 -0.512048 -0.046317 0.272734 -0.282152 0.356556 -0.413778 -0.301704 -0.274783 0.256369 0.276012 0.204293 0.185339 0.188131 0.192521 0.196989 0.186901 0.203246 0.198280 -0.00000 4.5866 3.0179 -0.0126 5.4904 -138.7577 -149.0640 -120.8376 -12.2623 -2.8609 -2.3106 -2.5379 -12.8442 15.3821 -12.2623 -2.8609 -2.3106 -29.4827 2.1927 -7.7132 43.8183 77.2967 -8.7054 -9.1203 13.6456 2.3719 10.1845 -6090.2258 -1496.6677 -980.0514 -283.8332 43.4509 -71.3440 -23.6201 -25.3735 18.9473 -1290.4966 -1170.5800 -405.5762 -108.6578 -23.9866 -25.0781 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FLAMENCA ALCAMI 2024-09-21T00:00:00.000 0 Electronic spectrum Azamethiphos CONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2034.792939 RMSD=7.433e-09 PG=C01 [X(C9H10Cl1N2O5P1S1)] 0 -5.1181186625 1.1727095107 -0.9877085092 0 1.3797776897 0.6103807094 2.1503508633 0 2.5710287302 0.9430861123 0.4504795728 0 -0.7011823354 -1.541641494 -1.4725048099 0 3.4886071786 -0.3575227135 0.3924265422 0 1.6487577186 0.7354543704 -0.8508438481 0 1.2758533504 -2.4275655832 -0.7719310841 0 3.2341010489 2.2731575051 0.5380396868 0 -0.1141406854 -1.2132548644 0.6638678006 0 -2.048230113 0.1039247525 1.339231381 0 -1.3387692813 -0.5787437766 0.4696303807 0 0.7331589378 -1.106895869 1.8239712107 0 -1.6819573722 -0.7963353461 -0.8640842352 0 0.2871176222 -1.7904800944 -0.5274314601 0 -2.8418743839 -0.2821708303 -1.3841427621 0 -3.6054143051 0.4503989349 -0.4621170474 0 -3.1966006523 0.6216095906 0.8580392395 0 4.19532879 -0.771509583 -0.8157343967 0 0.7490816524 1.7788655419 -1.3138772926 0 0.1678089511 -1.3510066163 2.7224514985 0 1.5656569272 -1.7961604792 1.708825037 0 -3.1415604254 -0.4230129788 -2.4139328704 0 -3.8039327276 1.1906187336 1.5513294602 0 4.7667468401 -1.6515389535 -0.5284357144 0 4.8674511939 0.0216132585 -1.1477480882 0 3.4768101472 -1.025326776 -1.5942502872 0 0.2802542743 1.3858324227 -2.2134827108 0 1.310724613 2.6845908678 -1.5460389937 0 -0.0106235078 1.9873594873 -0.5572389378 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C9H10ClN2O5PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1181,1.1727,-.9877;1.3798,.6104,2.1504;2.571,.9431,.4505;-.7012,-1.5416,-1.4725;3.4886,-.3575,.3924;1.6488,.7355,-.8508;1.2759,-2.4276,-.7719;3.2341,2.2732,.538;-.1141,-1.2133,.6639;-2.0482,.1039,1.3392;-1.3388,-.5787,.4696;.7332,-1.1069,1.824;-1.682,-.7963,-.8641;.2871,-1.7905,-.5274;-2.8419,-.2822,-1.3841;-3.6054,.4504,-.4621;-3.1966,.6216,.858;4.1953,-.7715,-.8157;.7491,1.7789,-1.3139;.1678,-1.351,2.7225;1.5657,-1.7962,1.7088;-3.1416,-.423,-2.4139;-3.8039,1.1906,1.5513;4.7667,-1.6515,-.5284;4.8675,.0216,-1.1477;3.4768,-1.0253,-1.5942;.2803,1.3858,-2.2135;1.3107,2.6846,-1.546;-.0106,1.9874,-.5572; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Azamethiphos CONF31 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 969 A 855 A 855 1257 969 83 83 2011.2205819950 29 29 29 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 -0.0373156355 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.237837 0.000000 7.825861 2.102221 0.000000 5.206924 4.699647 4.536420 0.000000 8.849978 2.911065 1.592766 4.736501 0.000000 6.782370 3.015819 1.608458 3.330743 2.474948 0.000000 7.341077 4.216592 3.812225 2.276914 3.246088 3.185903 0.000000 8.561452 2.966966 1.488765 5.837931 2.646971 2.608993 5.258094 0.000000 5.784490 2.786946 3.450431 2.239764 3.712917 3.033089 2.338408 4.835455 0.000000 3.997645 3.558883 4.778245 3.525377 5.636128 4.343153 4.681344 5.766325 2.435525 0.000000 4.413038 3.410181 4.195575 2.259553 4.833059 3.520808 3.434511 5.389728 1.392856 1.313612 0.000000 6.880377 1.863781 3.076796 3.621200 3.194272 3.374494 2.962667 4.396941 1.440510 3.072000 2.531022 0.000000 3.962275 4.521050 4.779284 1.373891 5.339112 3.666090 3.379060 5.962832 2.228566 2.408158 1.394245 3.626965 0.000000 6.181337 3.758797 3.693906 1.389900 3.626161 2.887733 1.201356 5.131578 1.383254 3.539357 2.259634 2.489043 2.231348 0.000000 2.730407 5.577781 5.845221 2.485284 6.575475 4.635272 4.683290 6.866001 3.535788 2.862815 2.404944 4.873708 1.371216 3.577645 0.000000 1.756774 5.630517 6.262908 3.663833 7.190836 5.276238 5.674984 7.148548 4.027974 2.406184 2.658001 5.145346 2.327146 4.491949 1.403490 0.000000 2.720795 4.755358 5.790941 4.042054 6.772555 5.139138 5.653063 6.647100 3.592491 1.348443 2.245717 4.400428 2.696372 4.458026 2.443364 1.392571 0.000000 9.515769 4.316782 2.679830 5.000027 1.459621 2.959256 3.356751 3.467948 4.577760 6.662754 5.684678 4.366595 5.877537 4.049140 7.077059 7.903777 7.706031 0.000000 5.907440 3.709988 2.670388 3.626871 3.870482 1.453452 4.273787 3.138350 3.689094 4.203494 3.619163 4.263093 3.569863 3.684038 4.140987 4.631625 4.650255 4.316153 0.000000 6.933647 2.375544 4.024945 4.288257 4.176569 4.394880 3.820661 5.225741 2.082364 2.990143 2.818044 1.089255 4.073393 3.281632 5.202376 5.255830 4.322788 5.392170 5.140616 0.000000 7.794764 2.453760 3.177684 3.914614 2.738671 3.601095 2.576201 4.551241 2.062386 4.099647 3.384287 1.086921 4.262219 2.575954 5.593295 6.041523 5.408192 3.786619 4.752298 1.783138 0.000000 2.913285 6.507157 6.534888 2.844831 7.199935 5.170343 5.121323 7.525459 4.388919 3.944525 3.404298 5.782817 2.161444 4.145442 1.081719 2.188057 3.435123 7.517023 4.603856 6.180254 6.406291 0.000000 2.859042 5.250367 6.474046 5.122097 7.544596 5.975738 6.655300 7.192535 4.492300 2.075664 3.221451 5.092947 3.779549 5.472192 3.422231 2.154368 1.083178 8.569780 5.411597 4.858613 6.146393 4.331957 0.000000 10.290669 4.874806 3.537164 5.549918 2.038653 3.939992 3.584389 4.346218 5.043485 7.281054 6.278881 4.701094 6.513818 4.481784 7.778079 8.632243 8.396691 1.087893 5.340995 5.639931 3.908098 8.222269 9.266058 0.000000 10.052972 4.836111 2.945675 5.793005 2.101688 3.310243 4.363404 3.252563 5.442712 7.349727 6.441546 5.215076 6.606380 4.964668 7.718929 8.511369 8.331393 1.091341 4.480681 6.240927 4.729287 8.120664 9.156664 1.786932 0.000000 8.892247 4.592943 2.979263 4.211535 2.095945 2.644764 2.736182 3.935170 4.246097 6.356618 5.258217 4.383893 5.215214 3.449304 6.365705 7.322390 7.297982 1.089394 3.922067 5.448805 3.893199 6.696080 8.234944 1.786628 1.797034 0.000000 5.539889 4.566544 3.541238 3.175275 4.485931 2.037788 4.196581 4.133211 3.897428 4.436993 3.698634 4.766534 3.230017 3.596078 3.635619 4.363569 4.701787 4.683549 1.087917 5.645031 5.211702 3.875683 5.558102 5.673943 4.902985 4.051556 0.000000 6.627786 4.239153 2.933819 4.681262 4.213701 2.096830 5.170551 2.865665 4.701822 5.125154 4.661769 5.105480 4.640911 4.702297 5.106071 5.507715 5.509216 4.560583 1.090725 5.984339 5.544029 5.498480 6.163227 5.637520 4.460985 4.296247 1.787211 0.000000 5.189939 3.340708 2.961576 3.710584 4.317980 2.099289 4.603551 3.436503 3.427207 3.360918 3.066483 3.974643 3.261360 3.789672 3.721629 3.910731 3.744160 5.036687 1.092302 4.683257 4.683453 4.365773 4.412488 6.005471 5.292303 4.723755 1.785942 1.791596 0.000000 C9H10ClN2O5PS 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 0 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2457,-.6075,-.7101;-1.6242,-1.4576,1.4037;-2.5679,-.9089,-.3928;.8147,2.1134,-.4364;-3.5263,.2829,.0521;-1.4939,-.1269,-1.2995;-1.2738,2.604,.3265;-3.1777,-2.1029,-1.0403;-.0308,.8183,1.1836;1.8547,-.7074,1.4047;1.2354,.3246,.8784;-1.0166,.1908,2.0259;1.7396,1.1447,-.13;-.2983,1.904,.3693;2.9789,.914,-.6697;3.6471,-.1882,-.1143;3.0776,-.9596,.8956;-4.087,1.2406,-.896;-.4966,-.8434,-2.077;-.5845,-.0377,2.9994;-1.8565,.8711,2.1415;3.4038,1.5225,-1.4566;3.6138,-1.8051,1.3091;-4.7291,1.8898,-.3045;-4.6747,.7189,-1.6533;-3.285,1.8183,-1.354;.0678,-.0796,-2.6077;-.9829,-1.5144,-2.7862;.1664,-1.4063,-1.4161; 0.5877502 0.1788692 0.1701455 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= 855 RedAO= T EigKep= 1.83D-06 NBF= 855 NBsUse= 854 1.00D-06 EigRej= 6.25D-07 NBFU= 854 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= 963 960 960 963 963 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2034.79578505260 -2034.89772572163 -0.101940669032 -2034.89643579369 0.001289927941 -2034.89973715329 -0.003301359608 -2034.89979467434 -0.000057521043 -2034.89981099625 -0.000016321911 -2034.89981210556 -0.000001109312 -2034.89981222774 -0.000000122178 -2034.89981224091 -0.000000013174 -2034.89981224245 -0.000000001539 -2034.89981224278 -0.000000000323 -2034.89981224276 0.000000000014 -2034.89981224 12 2.029065080304e+03 -8.828383392441e+03 2.753231032246e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7547852883 LenY= 7546912953 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. PT8041.800S 2024-09-21T20:54:44.000 -101.56794 -88.87135 -77.18292 -19.21750 -19.16708 -19.16640 -19.13535 -19.10432 -14.39946 -14.34443 -10.35529 -10.27183 -10.26719 -10.26282 -10.25711 -10.23087 -10.22603 -10.22413 -10.21984 -9.48248 -7.95725 -7.24645 -7.23764 -7.23735 -6.66053 -5.92053 -5.91725 -5.91205 -4.82345 -4.82297 -4.82088 -1.16478 -1.09069 -1.06917 -1.04287 -1.01314 -0.98248 -0.96554 -0.88962 -0.82631 -0.81051 -0.76518 -0.74003 -0.70907 -0.70227 -0.67882 -0.66079 -0.62582 -0.58206 -0.57478 -0.55432 -0.53480 -0.52469 -0.51976 -0.49866 -0.48789 -0.48040 -0.47320 -0.46407 -0.45704 -0.45477 -0.44854 -0.44650 -0.43826 -0.43076 -0.42759 -0.42229 -0.39444 -0.38627 -0.37781 -0.36461 -0.36163 -0.34236 -0.33842 -0.32955 -0.32756 -0.32277 -0.31499 -0.31360 -0.30442 -0.29886 -0.27553 -0.24720 -0.05931 -0.03460 -0.02075 -0.00752 -0.00343 0.00253 0.00918 0.01381 0.02345 0.02554 0.02694 0.03114 0.03817 0.04214 0.04934 0.05153 0.05253 0.05797 0.06089 0.06430 0.06754 0.07535 0.07722 0.08271 0.08490 0.08635 0.09069 0.09908 0.10172 0.10385 0.10599 0.10799 0.11235 0.11766 0.11818 0.12163 0.12523 0.13034 0.13319 0.13644 0.13814 0.14171 0.14653 0.14847 0.15159 0.15365 0.16074 0.16410 0.16762 0.17331 0.17794 0.17927 0.18136 0.18682 0.19004 0.19349 0.19457 0.19971 0.20221 0.20679 0.20951 0.21055 0.21224 0.21684 0.22219 0.22307 0.22892 0.23082 0.23569 0.24122 0.24433 0.24919 0.25436 0.25512 0.25662 0.25895 0.26453 0.26549 0.26699 0.27242 0.27545 0.28084 0.28130 0.28653 0.28875 0.29219 0.29378 0.29955 0.30469 0.30805 0.31190 0.31250 0.31722 0.32095 0.32399 0.32976 0.33153 0.33584 0.34395 0.34557 0.34952 0.35368 0.35960 0.36176 0.36657 0.37004 0.37328 0.37928 0.38122 0.38374 0.38849 0.39797 0.40225 0.40255 0.40930 0.40951 0.41492 0.41988 0.42214 0.43202 0.43459 0.43918 0.44602 0.45574 0.45970 0.46163 0.47553 0.47790 0.48226 0.48562 0.48980 0.49558 0.50112 0.50595 0.51106 0.51470 0.52137 0.52456 0.52615 0.53463 0.53899 0.54533 0.55127 0.55531 0.56033 0.56409 0.57111 0.57530 0.57828 0.58249 0.58769 0.59560 0.60306 0.60493 0.60911 0.61874 0.62522 0.62957 0.63606 0.64287 0.64749 0.65196 0.65381 0.65936 0.66468 0.66694 0.66908 0.68269 0.68601 0.69377 0.69759 0.70020 0.70568 0.71049 0.72031 0.72626 0.73104 0.74018 0.74180 0.75055 0.76141 0.76639 0.77176 0.77776 0.79269 0.79324 0.79445 0.80535 0.81328 0.81946 0.82039 0.83087 0.83340 0.83985 0.84360 0.84785 0.85518 0.85765 0.86666 0.87357 0.87923 0.88991 0.89443 0.89749 0.90376 0.91097 0.91525 0.92101 0.93065 0.93509 0.93991 0.94681 0.95448 0.96394 0.97214 0.97816 0.98572 0.99246 0.99873 1.00430 1.01993 1.02312 1.02676 1.03498 1.03943 1.04679 1.05318 1.05561 1.06129 1.06692 1.06877 1.07609 1.08488 1.09316 1.09754 1.10202 1.10254 1.10854 1.10952 1.12081 1.12378 1.13174 1.13369 1.13532 1.14298 1.14829 1.15340 1.15686 1.16002 1.16677 1.17325 1.17776 1.18115 1.18370 1.18994 1.19433 1.19709 1.20629 1.21267 1.21594 1.22175 1.22757 1.23514 1.23858 1.24202 1.25015 1.25534 1.25943 1.26508 1.27105 1.27961 1.28061 1.28760 1.29709 1.29848 1.30738 1.31329 1.31703 1.32541 1.33783 1.34129 1.34712 1.35601 1.36055 1.36921 1.37896 1.38170 1.38788 1.39539 1.39998 1.41260 1.42212 1.42673 1.43662 1.44210 1.44620 1.45049 1.45482 1.46579 1.46945 1.47524 1.48926 1.49746 1.50355 1.50791 1.51461 1.53234 1.53860 1.54516 1.55634 1.56238 1.57482 1.59654 1.60112 1.61123 1.62069 1.62396 1.63795 1.64396 1.65461 1.66334 1.66787 1.67816 1.68928 1.70770 1.71858 1.73459 1.74494 1.76073 1.76285 1.77666 1.79198 1.80078 1.81379 1.81672 1.82700 1.83696 1.85554 1.86006 1.86742 1.87470 1.87943 1.89976 1.90950 1.92010 1.93596 1.93901 1.95683 1.96239 1.96925 1.97331 1.98168 1.98914 1.99703 2.00773 2.01422 2.02230 2.03615 2.04267 2.05369 2.06033 2.06881 2.07496 2.08028 2.08705 2.09283 2.10410 2.11915 2.12188 2.12518 2.14649 2.15426 2.15638 2.16097 2.17026 2.18170 2.19300 2.20133 2.20684 2.21461 2.22563 2.24012 2.25106 2.25702 2.26736 2.27817 2.28893 2.29221 2.30632 2.31779 2.33544 2.33914 2.34893 2.36691 2.38229 2.38906 2.41736 2.43413 2.44723 2.46487 2.48796 2.50677 2.52171 2.52613 2.54791 2.56569 2.58022 2.58975 2.60074 2.61447 2.62601 2.64666 2.69645 2.70419 2.72718 2.74506 2.78343 2.79667 2.80553 2.81259 2.81724 2.82943 2.83791 2.84403 2.86027 2.86772 2.87451 2.87881 2.89241 2.90757 2.91120 2.91325 2.92446 2.94112 2.95146 2.96748 2.98387 2.98674 2.99776 3.00072 3.01109 3.02950 3.04413 3.04532 3.05120 3.06128 3.07861 3.08561 3.10048 3.12221 3.12914 3.13349 3.15479 3.16398 3.18165 3.19731 3.20725 3.22468 3.23364 3.25012 3.28008 3.28544 3.29330 3.30273 3.30731 3.32014 3.33328 3.34271 3.35268 3.35612 3.35923 3.36918 3.38680 3.40142 3.41433 3.43552 3.44813 3.45607 3.48559 3.50170 3.51465 3.53112 3.53803 3.54248 3.54810 3.55588 3.56090 3.57132 3.57410 3.58277 3.60235 3.62067 3.62793 3.65143 3.65620 3.66028 3.66848 3.67261 3.68011 3.69506 3.70992 3.71824 3.72191 3.72520 3.74197 3.74421 3.75005 3.77588 3.79297 3.79751 3.80663 3.81031 3.82763 3.85304 3.86533 3.88229 3.88727 3.90072 3.93244 3.94940 3.98143 3.98411 4.01660 4.06211 4.06763 4.08615 4.09259 4.12137 4.13400 4.15631 4.17479 4.19567 4.21689 4.24253 4.25153 4.26701 4.27356 4.28900 4.29653 4.30641 4.31829 4.32715 4.33963 4.35867 4.37140 4.37879 4.39078 4.39603 4.40390 4.41029 4.42623 4.43712 4.44120 4.44541 4.45915 4.46304 4.48198 4.48335 4.49797 4.50726 4.51846 4.52085 4.53919 4.55462 4.57091 4.58891 4.60436 4.64017 4.70352 4.71839 4.72346 4.73762 4.74798 4.78445 4.79138 4.81125 4.83750 4.85206 4.88970 4.91693 4.93923 4.97525 5.03508 5.04428 5.05982 5.06422 5.07458 5.08793 5.09887 5.09954 5.12267 5.13821 5.14689 5.15760 5.17269 5.18152 5.18704 5.20677 5.22961 5.23558 5.26571 5.27106 5.27551 5.29875 5.31271 5.31896 5.33225 5.36523 5.37242 5.37590 5.39493 5.41170 5.42124 5.43140 5.47292 5.48226 5.51919 5.54013 5.54923 5.57659 5.58754 5.59665 5.59817 5.61737 5.62848 5.65518 5.66585 5.67100 5.70121 5.72355 5.73599 5.77945 5.78290 5.79890 5.80301 5.81287 5.83275 5.86947 5.87906 5.88729 5.89901 5.94627 5.95967 5.96431 5.98175 5.99310 6.05012 6.09999 6.22944 6.31006 6.33596 6.38252 6.39705 6.45120 6.48503 6.57720 6.82262 6.87381 6.92462 7.08512 7.12220 7.14655 7.17325 7.22272 7.24296 7.26058 7.27922 7.29174 7.30858 7.30953 7.33850 7.34769 7.36489 7.36630 7.36893 7.42200 7.43549 7.45367 7.51478 7.54952 7.58876 7.61944 7.62280 7.73667 7.75698 7.84477 7.89602 7.92208 7.92321 7.93160 7.94888 7.95669 7.98918 8.04480 8.05374 8.10823 8.12078 8.14740 8.19541 8.25067 8.28164 8.28678 8.35519 8.43890 8.50463 8.62788 8.79536 10.03836 10.39503 10.53795 10.54264 10.59066 10.70686 10.86341 11.12215 11.35153 11.43208 11.55912 14.19743 14.21008 14.23425 14.36843 14.37783 14.38225 14.39406 14.39622 14.40993 14.41581 14.44324 14.46077 14.49275 14.50248 14.50818 14.51410 14.52898 14.53120 14.69180 14.71202 14.75199 14.80379 14.87393 14.90804 14.99854 15.10387 15.14252 15.25227 17.53856 17.77585 17.93169 24.26166 24.28298 24.30952 24.32109 24.90239 25.14146 25.26269 25.41418 25.70812 26.02290 26.99094 28.13548 36.14834 36.35829 50.11751 50.14934 50.17052 50.22190 50.51552 164.38249 189.36523 216.04666 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H -0.345175 -0.584190 1.217257 -0.753921 -0.524865 -0.493851 -0.844771 -0.492113 -0.457047 -1.016068 0.669709 -0.112094 0.286753 1.247550 0.356355 0.702651 -0.313460 -0.153874 -0.267821 0.196042 0.223566 0.190159 0.181464 0.168237 0.179899 0.192422 0.171593 0.174531 0.201063 -0.00000 4.4472 3.1292 0.1139 5.4389 -138.2868 -147.9534 -120.1957 -11.9751 -3.1731 -2.4705 -2.8082 -12.4748 15.2829 -11.9751 -3.1731 -2.4705 -33.8995 1.8588 -7.1232 42.8057 76.8304 -6.6145 -9.7113 13.6021 2.1643 9.8329 -6074.2485 -1486.3521 -978.1666 -273.8333 38.9299 -65.5474 -22.9427 -25.1503 18.5595 -1284.3408 -1166.1978 -403.7448 -105.4862 -23.2641 -23.4012 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FLAMENCA ALCAMI 2024-09-21T00:00:00.000 0 Single Point AzamethiphosCONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2034.8998122 RMSD=3.408e-09 Dipole=-1.7095969,-1.0255902,-0.7774229 Quadrupole=-2.0437641,-5.3280493,7.3718135,-8.0306566,-3.8554018,-8.6682583 PG=C01 [X(C9H10Cl1N2O5P1S1)] 0 -5.1181186625 1.1727095107 -0.9877085092 0 1.3797776897 0.6103807094 2.1503508633 0 2.5710287302 0.9430861123 0.4504795728 0 -0.7011823354 -1.541641494 -1.4725048099 0 3.4886071786 -0.3575227135 0.3924265422 0 1.6487577186 0.7354543704 -0.8508438481 0 1.2758533504 -2.4275655832 -0.7719310841 0 3.2341010489 2.2731575051 0.5380396868 0 -0.1141406854 -1.2132548644 0.6638678006 0 -2.048230113 0.1039247525 1.339231381 0 -1.3387692813 -0.5787437766 0.4696303807 0 0.7331589378 -1.106895869 1.8239712107 0 -1.6819573722 -0.7963353461 -0.8640842352 0 0.2871176222 -1.7904800944 -0.5274314601 0 -2.8418743839 -0.2821708303 -1.3841427621 0 -3.6054143051 0.4503989349 -0.4621170474 0 -3.1966006523 0.6216095906 0.8580392395 0 4.19532879 -0.771509583 -0.8157343967 0 0.7490816524 1.7788655419 -1.3138772926 0 0.1678089511 -1.3510066163 2.7224514985 0 1.5656569272 -1.7961604792 1.708825037 0 -3.1415604254 -0.4230129788 -2.4139328704 0 -3.8039327276 1.1906187336 1.5513294602 0 4.7667468401 -1.6515389535 -0.5284357144 0 4.8674511939 0.0216132585 -1.1477480882 0 3.4768101472 -1.025326776 -1.5942502872 0 0.2802542743 1.3858324227 -2.2134827108 0 1.310724613 2.6845908678 -1.5460389937 0 -0.0106235078 1.9873594873 -0.5572389378