Gaussian 16 GINC-GECKO STUDENT NEW-compound opt 6-31G** ES64L-G16RevA.03 1-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 30 30 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 268.2076999999998 -1 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;2;3;4;1;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.233,-2.297,.286;.832,-3.093,1.351;-.077,-2.942,-.984;-1.207,1.13,1.834;-1.185,-1.546,.913;-2.318,-.814,-1.023;3.82,2.33,-.756;-2.322,1.824,-.073;1.287,-.939,-.02;2.153,-.49,.977;1.262,-.302,-1.26;-1.774,-.474,.157;2.969,1.233,-.507;2.994,.596,.733;2.103,.784,-1.504;-1.771,.814,.629;-2.869,.196,-1.725;-2.87,1.492,-1.258;-1.259,2.496,2.23;2.184,-.965,1.954;.595,-.633,-2.052;3.663,.938,1.519;2.074,1.272,-2.475;4.447,2.658,-.033;3.801,2.793,-1.654;-3.309,-.07,-2.678;-3.312,2.304,-1.823;-2.295,2.835,2.339;-.712,3.13,1.523;-.771,2.582,3.206; g16 /usr/local/g16/l1.exe "/home/student/Silvia/sulfalene_-1/geom/Gau-1525862.inp" -scrdir="/home/student/Silvia/sulfalene_-1/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 17 17 18 19 19 19 2 3 5 9 16 19 12 12 17 13 24 25 16 18 10 11 14 20 15 21 16 14 15 22 23 18 26 27 28 29 30 1.4583 1.4577 1.7227 1.7461 1.3675 1.4232 1.4379 1.3431 1.3478 1.4105 1.0117 1.0105 1.3478 1.3471 1.3948 1.3943 1.3951 1.0868 1.3951 1.0871 1.3718 1.3943 1.3948 1.0873 1.0871 1.3776 1.0829 1.0835 1.0955 1.0959 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 16 1 12 13 13 24 16 1 1 10 9 9 14 9 9 15 5 5 6 7 7 14 10 10 13 11 11 13 4 4 8 6 6 18 8 8 17 4 4 4 28 28 29 1 1 1 1 1 1 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 5 9 5 9 9 19 12 17 24 25 25 18 10 11 11 14 20 20 15 21 21 6 16 16 14 15 15 13 22 22 13 23 23 8 12 12 18 26 26 17 27 27 28 29 30 29 30 30 118.8213 108.074 107.7321 109.5679 108.6518 102.803 116.8667 118.0863 115.6891 119.9944 120.1237 119.8809 116.0906 119.9917 120.0244 119.9839 119.99 121.3046 118.7033 120.026 121.3217 118.6522 116.046 121.2112 122.7429 120.0989 119.9171 119.9839 120.026 119.2958 120.678 119.99 119.3132 120.6968 117.0275 121.4045 121.568 121.9198 116.1315 121.9486 121.9895 116.1012 121.9093 111.0544 110.9483 107.8921 110.9278 107.9742 107.8939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 3 9 2 2 3 3 5 5 19 19 16 16 16 1 1 17 17 12 12 24 24 25 25 18 18 16 16 1 1 11 11 1 1 10 10 9 9 20 20 9 9 21 21 5 5 6 6 7 7 15 15 7 7 14 14 6 6 26 26 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 5 5 5 9 9 9 9 9 9 16 16 19 19 19 12 12 12 12 17 17 13 13 13 13 16 16 18 18 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 18 12 12 12 10 11 10 11 10 11 8 12 28 29 30 6 16 5 16 18 26 14 15 14 15 4 12 17 27 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 4 8 4 8 10 22 10 22 11 23 11 23 8 27 8 27 165.8002 -63.3419 52.0527 -24.0114 156.079 -153.9609 26.1295 89.9856 -89.9239 0.0886 -179.9566 61.815 -62.0477 179.9627 67.4906 -112.502 179.9439 -0.0637 0.0661 179.9503 -0.2488 179.8559 -179.8895 0.2152 179.8887 -0.066 0.0693 -179.9328 -179.9254 -0.4495 -0.0158 179.4601 179.9254 -0.0179 0.0159 -179.9274 0.0159 179.8641 -179.4737 0.3746 -0.0159 179.9958 179.9289 -0.0594 0.1066 -179.9407 -179.8854 0.0673 -179.9111 0.2428 -0.0159 -179.862 179.9113 -0.1005 0.0158 -179.996 -0.0733 179.9289 -179.9508 0.0513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 30 1.00e+00 60 F Berny optimization. local minimum Step number 55 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00459 0.00719 0.01053 0.01281 0.01487 0.01603 0.01864 0.01934 0.02089 0.02110 0.02135 0.02151 0.02164 0.02190 0.02304 0.02343 0.02386 0.02394 0.02447 0.02505 0.03168 0.04511 0.10081 0.10542 0.12684 0.12961 0.14509 0.15008 0.15364 0.15737 0.15803 0.15961 0.15982 0.16005 0.16017 0.16172 0.16296 0.18137 0.19596 0.20793 0.21403 0.21916 0.22267 0.22882 0.23125 0.23267 0.23843 0.24654 0.25402 0.26587 0.27340 0.29439 0.31305 0.34017 0.34234 0.34332 0.34632 0.35123 0.35132 0.35329 0.35557 0.35631 0.35995 0.37058 0.40845 0.42244 0.42285 0.43540 0.45542 0.45829 0.45967 0.46556 0.46830 0.48398 0.49001 0.50596 0.51745 0.52677 0.54946 0.56396 0.59444 0.82854 0.91903 -4.58734930e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.80929 2.81266 3.06060 3.39758 2.56270 2.70382 2.57149 2.53583 2.55596 2.62354 1.91124 1.91127 2.47556 2.57258 2.64497 2.64188 2.62637 2.04997 2.62803 2.04600 2.74682 2.66417 2.66281 2.05363 2.05382 2.59967 2.05704 2.05293 2.06752 2.06744 2.06091 2.00600 1.83829 1.83740 2.00083 1.86307 1.91085 2.03716 2.11818 2.06483 2.01796 2.01766 1.95415 2.04621 2.08277 2.11462 2.08567 2.10193 2.08777 2.09339 2.09937 2.08328 2.10052 2.18687 2.04033 2.05592 2.10666 2.10786 2.06741 2.10458 2.09349 2.08509 2.10739 2.09247 2.08333 2.09945 2.03143 2.15231 2.14099 2.03454 2.10765 2.10610 2.04524 2.13184 1.94165 1.94163 1.84207 1.89407 1.92208 1.92230 3.11158 -0.94898 1.14371 -0.55280 2.60582 -2.69233 0.46628 1.41566 -1.70891 0.00333 -3.13738 1.05644 -1.05758 3.14089 -0.03618 3.11778 -3.12707 0.00205 -0.00406 3.13901 -0.43371 2.76252 -2.76571 0.43051 3.13988 -0.00266 0.00069 -3.14152 -3.12545 0.02996 -0.00059 -3.12837 3.12895 -0.00725 0.00441 -3.13179 -0.00104 -3.13512 3.12669 -0.00739 -0.00663 3.13488 3.12952 -0.01216 -0.01100 3.13150 -3.14118 0.00132 -3.08929 0.04483 -0.00109 3.13303 3.09308 -0.04843 0.00492 -3.13659 0.00274 -3.13820 -3.14039 0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 2.80929 2.81266 3.06060 3.39758 2.56270 2.70382 2.57149 2.53582 2.55596 2.62354 1.91124 1.91127 2.47556 2.57258 2.64497 2.64188 2.62637 2.04997 2.62803 2.04600 2.74682 2.66417 2.66281 2.05363 2.05382 2.59967 2.05704 2.05293 2.06752 2.06744 2.06091 2.00601 1.83829 1.83740 2.00083 1.86307 1.91085 2.03716 2.11818 2.06483 2.01796 2.01766 1.95415 2.04621 2.08277 2.11462 2.08567 2.10193 2.08777 2.09340 2.09937 2.08328 2.10052 2.18687 2.04033 2.05592 2.10666 2.10786 2.06741 2.10458 2.09349 2.08509 2.10739 2.09247 2.08333 2.09945 2.03143 2.15231 2.14099 2.03454 2.10766 2.10610 2.04524 2.13184 1.94165 1.94163 1.84207 1.89407 1.92208 1.92230 3.11158 -0.94899 1.14371 -0.55280 2.60581 -2.69234 0.46628 1.41565 -1.70892 0.00333 -3.13738 1.05644 -1.05758 3.14089 -0.03618 3.11778 -3.12707 0.00205 -0.00406 3.13901 -0.43371 2.76252 -2.76571 0.43051 3.13988 -0.00265 0.00069 -3.14152 -3.12545 0.02996 -0.00059 -3.12837 3.12896 -0.00725 0.00441 -3.13179 -0.00104 -3.13512 3.12669 -0.00739 -0.00663 3.13488 3.12952 -0.01216 -0.01101 3.13149 -3.14118 0.00131 -3.08929 0.04483 -0.00109 3.13303 3.09308 -0.04843 0.00492 -3.13659 0.00274 -3.13820 -3.14039 0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000032 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.405347e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 17 17 18 19 19 19 2 3 5 9 16 19 12 12 17 13 24 25 16 18 10 11 14 20 15 21 16 14 15 22 23 18 26 27 28 29 30 1.4866 1.4884 1.6196 1.7979 1.3561 1.4308 1.3608 1.3419 1.3526 1.3883 1.0114 1.0114 1.31 1.3614 1.3997 1.398 1.3898 1.0848 1.3907 1.0827 1.4536 1.4098 1.4091 1.0867 1.0868 1.3757 1.0885 1.0864 1.0941 1.094 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 16 1 12 13 13 24 16 1 1 10 9 9 14 9 9 15 5 5 6 7 7 14 10 10 13 11 11 13 4 4 8 6 6 18 8 8 17 4 4 4 28 28 29 1 1 1 1 1 1 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 5 9 5 9 9 19 12 17 24 25 25 18 10 11 11 14 20 20 15 21 21 6 16 16 14 15 15 13 22 22 13 23 23 8 12 12 18 26 26 17 27 27 28 29 30 29 30 30 114.9356 105.3264 105.275 114.6392 106.7461 109.4838 116.7208 121.3626 118.306 115.6208 115.6035 111.9648 117.2394 119.3342 121.1588 119.4999 120.432 119.6206 119.9427 120.2852 119.3634 120.3507 125.2986 116.9024 117.7954 120.7026 120.7717 118.4538 120.5838 119.9482 119.4667 120.7444 119.8894 119.3662 120.2895 116.3921 123.3184 122.6695 116.5707 120.7597 120.6709 117.1836 122.1455 111.2484 111.2474 105.5427 108.5222 110.1271 110.1399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 3 9 2 2 3 3 5 5 19 19 16 16 16 1 1 17 17 12 12 24 24 25 25 18 18 16 16 1 1 11 11 1 1 10 10 9 9 20 20 9 9 21 21 5 5 6 6 7 7 15 15 7 7 14 14 6 6 26 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 5 5 5 9 9 9 9 9 9 16 16 19 19 19 12 12 12 12 17 17 13 13 13 13 16 16 18 18 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 12 12 12 10 11 10 11 10 11 8 12 28 29 30 6 16 5 16 18 26 14 15 14 15 4 12 17 27 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 4 8 4 8 10 22 10 22 11 23 11 23 8 27 8 178.2805 -54.3727 65.5297 -31.6732 149.3022 -154.2594 26.716 81.1111 -97.9135 0.191 -179.7588 60.5295 -60.5948 179.9599 -2.0731 178.6357 -179.168 0.1175 -0.2327 179.8521 -24.8496 158.2806 -158.4637 24.6665 179.9016 -0.1522 0.0397 -179.9958 -179.075 1.7167 -0.034 -179.2423 179.2758 -0.4156 0.2528 -179.4386 -0.0595 -179.6291 179.1462 -0.4234 -0.3801 179.6152 179.3083 -0.6965 -0.6302 179.4217 -179.9763 0.0756 -177.0033 2.5683 -0.0622 179.5094 177.2206 -2.7747 0.2818 -179.7135 0.1571 -179.8056 -179.9312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2076999999998 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0.029327 -0.073349 0.112093 0.111265 0.098884 0.097721 0.282589 0.282599 0.090314 0.092536 0.119395 0.119294 0.122367 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9839 11.0752 -5.6039 13.0359 -110.0322 -137.1639 -117.0216 15.8957 -7.6516 4.3514 11.3737 -15.7580 4.3843 15.8957 -7.6516 4.3514 17.2688 35.1886 -75.8222 4.7917 59.2898 -15.8771 -15.7667 38.6334 -34.2907 -18.6776 -4484.3233 -1580.1927 -1515.0809 717.4674 513.5953 442.6857 71.9672 446.9005 88.9868 -906.3660 -892.7584 -502.2821 -59.5807 118.9791 135.2842 0 -1268.7493121 2.852E-9 5.629E-6 8.4560729,-11.7157148,3.2596419,11.8180733,-5.6887699,3.2351723 C01[X(C11H11N4O3S1)] 1.7929158 4.5113193 -1.9416909 0.000001388 0.000002671 0.000009612 0.000001143 0.000008801 0.000012261 0.000001551 -0.000001274 0.000013971 -0.000000492 0.000009101 -0.000002418 0.000000198 0.000005272 0.000005074 0.000000402 -0.000005071 0.000002045 -0.000000409 -0.000006025 -0.000003071 -0.000000716 0.000000088 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;2;3;4;1;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3701,-1.6522,.6923;.9833,-2.2833,1.8906;-.1619,-2.6078,-.3172;-2.5184,1.0087,2.4143;-.7211,-.6047,1.2713;-1.3439,.2183,-.896;4.8595,1.3709,-1.9001;-3.1943,1.8855,.3841;1.7056,-.7487,-.1029;2.7253,-.1997,.6831;1.732,-.5682,-1.489;-1.4562,.1836,.4407;3.7969,.7064,-1.3028;3.7585,.5195,.094;2.7661,.1467,-2.0837;-2.429,1.0667,1.0624;-2.137,1.0708,-1.5843;-3.0515,1.8945,-.9697;-3.4776,1.8713,3.0332;2.7135,-.3489,1.7575;.9372,-.9861,-2.094;4.5494,.9372,.7112;2.7835,.2777,-3.1624;5.3581,2.0207,-1.3067;4.6728,1.7605,-2.8146;-2.0208,1.0776,-2.6666;-3.6865,2.5739,-1.5312;-4.4914,1.6507,2.6861;-3.2593,2.9226,2.823;-3.3969,1.6778,4.1035; Gaussian 16 GINC-GECKO STUDENT NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2076999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;2;3;4;1;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3701,-1.6522,.6923;.9833,-2.2833,1.8906;-.1619,-2.6078,-.3172;-2.5184,1.0087,2.4143;-.7211,-.6047,1.2713;-1.3439,.2183,-.896;4.8595,1.3709,-1.9001;-3.1943,1.8855,.3841;1.7056,-.7487,-.1029;2.7253,-.1997,.6831;1.732,-.5682,-1.489;-1.4562,.1836,.4407;3.7969,.7064,-1.3028;3.7585,.5195,.094;2.7661,.1467,-2.0837;-2.429,1.0667,1.0624;-2.137,1.0708,-1.5843;-3.0515,1.8945,-.9697;-3.4776,1.8713,3.0332;2.7135,-.3489,1.7575;.9372,-.9861,-2.094;4.5494,.9372,.7112;2.7835,.2777,-3.1624;5.3581,2.0207,-1.3067;4.6728,1.7605,-2.8146;-2.0208,1.0776,-2.6666;-3.6865,2.5739,-1.5312;-4.4914,1.6507,2.6861;-3.2593,2.9226,2.823;-3.3969,1.6778,4.1035; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 17 17 18 19 19 19 2 3 5 9 16 19 12 12 17 13 24 25 16 18 10 11 14 20 15 21 16 14 15 22 23 18 26 27 28 29 30 1.4866 1.4884 1.6196 1.7979 1.3561 1.4308 1.3608 1.3419 1.3526 1.3883 1.0114 1.0114 1.31 1.3614 1.3997 1.398 1.3898 1.0848 1.3907 1.0827 1.4536 1.4098 1.4091 1.0867 1.0868 1.3757 1.0885 1.0864 1.0941 1.094 1.0906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 5 16 1 12 13 13 24 16 1 1 10 9 9 14 9 9 15 5 5 6 7 7 14 10 10 13 11 11 13 4 4 8 6 6 18 8 8 17 4 4 4 28 28 29 1 1 1 1 1 1 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 5 9 5 9 9 19 12 17 24 25 25 18 10 11 11 14 20 20 15 21 21 6 16 16 14 15 15 13 22 22 13 23 23 8 12 12 18 26 26 17 27 27 28 29 30 29 30 30 114.9356 105.3264 105.275 114.6392 106.7461 109.4838 116.7208 121.3626 118.306 115.6208 115.6035 111.9648 117.2394 119.3342 121.1588 119.4999 120.432 119.6206 119.9427 120.2852 119.3634 120.3507 125.2986 116.9024 117.7954 120.7026 120.7717 118.4538 120.5838 119.9482 119.4667 120.7444 119.8894 119.3662 120.2895 116.3921 123.3184 122.6695 116.5707 120.7597 120.6709 117.1836 122.1455 111.2484 111.2474 105.5427 108.5222 110.1271 110.1399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 3 9 2 2 3 3 5 5 19 19 16 16 16 1 1 17 17 12 12 24 24 25 25 18 18 16 16 1 1 11 11 1 1 10 10 9 9 20 20 9 9 21 21 5 5 6 6 7 7 15 15 7 7 14 14 6 6 26 26 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 5 5 5 9 9 9 9 9 9 16 16 19 19 19 12 12 12 12 17 17 13 13 13 13 16 16 18 18 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 18 12 12 12 10 11 10 11 10 11 8 12 28 29 30 6 16 5 16 18 26 14 15 14 15 4 12 17 27 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 4 8 4 8 10 22 10 22 11 23 11 23 8 27 8 27 178.2805 -54.3727 65.5297 -31.6732 149.3022 -154.2594 26.716 81.1111 -97.9135 0.191 -179.7588 60.5295 -60.5948 179.9599 -2.0731 178.6357 -179.168 0.1175 -0.2327 179.8521 -24.8496 158.2806 -158.4637 24.6665 179.9016 -0.1522 0.0397 -179.9958 -179.075 1.7167 -0.034 -179.2423 179.2758 -0.4156 0.2528 -179.4386 -0.0595 -179.6291 179.1462 -0.4234 -0.3801 179.6152 179.3083 -0.6965 -0.6302 179.4217 -179.9763 0.0756 -177.0033 2.5683 -0.0622 179.5094 177.2206 -2.7747 0.2818 -179.7135 0.1571 -179.8056 -179.9312 0.1062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00271 0.00423 0.00633 0.00724 0.01063 0.01165 0.01426 0.01436 0.01623 0.01730 0.01918 0.02045 0.02148 0.02195 0.02267 0.02520 0.02763 0.02799 0.02838 0.02911 0.03541 0.03990 0.04729 0.08328 0.08656 0.11016 0.11241 0.11730 0.12135 0.12521 0.12777 0.12920 0.12964 0.13122 0.13989 0.14845 0.16350 0.17345 0.17888 0.18035 0.18270 0.18593 0.18851 0.19687 0.19705 0.20891 0.21271 0.21565 0.22120 0.22449 0.23688 0.25121 0.27342 0.30697 0.31338 0.33247 0.33649 0.33988 0.34478 0.34915 0.35584 0.35675 0.35830 0.36246 0.36476 0.36905 0.37154 0.37808 0.40896 0.41732 0.42789 0.44485 0.45951 0.46732 0.47097 0.47258 0.47765 0.49281 0.50251 0.51214 0.52370 0.53930 0.55568 0.61924 Angle between quadratic step and forces= 68.48 degrees. 1 2 0.00000545 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.80929 2.81266 3.06060 3.39758 2.56270 2.70382 2.57149 2.53583 2.55596 2.62354 1.91124 1.91127 2.47556 2.57258 2.64497 2.64188 2.62637 2.04997 2.62803 2.04600 2.74682 2.66417 2.66281 2.05363 2.05382 2.59967 2.05704 2.05293 2.06752 2.06744 2.06091 2.00600 1.83829 1.83740 2.00083 1.86307 1.91085 2.03716 2.11818 2.06483 2.01796 2.01766 1.95415 2.04621 2.08277 2.11462 2.08567 2.10193 2.08777 2.09339 2.09937 2.08328 2.10052 2.18687 2.04033 2.05592 2.10666 2.10786 2.06741 2.10458 2.09349 2.08509 2.10739 2.09247 2.08333 2.09945 2.03143 2.15231 2.14099 2.03454 2.10765 2.10610 2.04524 2.13184 1.94165 1.94163 1.84207 1.89407 1.92208 1.92230 3.11158 -0.94898 1.14371 -0.55280 2.60582 -2.69233 0.46628 1.41566 -1.70891 0.00333 -3.13738 1.05644 -1.05758 3.14089 -0.03618 3.11778 -3.12707 0.00205 -0.00406 3.13901 -0.43371 2.76252 -2.76571 0.43051 3.13988 -0.00266 0.00069 -3.14152 -3.12545 0.02996 -0.00059 -3.12837 3.12895 -0.00725 0.00441 -3.13179 -0.00104 -3.13512 3.12669 -0.00739 -0.00663 3.13488 3.12952 -0.01216 -0.01100 3.13150 -3.14118 0.00132 -3.08929 0.04483 -0.00109 3.13303 3.09308 -0.04843 0.00492 -3.13659 0.00274 -3.13820 -3.14039 0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.80929 2.81266 3.06060 3.39758 2.56270 2.70382 2.57149 2.53582 2.55596 2.62354 1.91124 1.91126 2.47556 2.57258 2.64497 2.64188 2.62637 2.04997 2.62803 2.04600 2.74682 2.66417 2.66281 2.05363 2.05382 2.59967 2.05704 2.05293 2.06752 2.06744 2.06091 2.00601 1.83829 1.83739 2.00083 1.86307 1.91085 2.03716 2.11818 2.06483 2.01796 2.01766 1.95415 2.04621 2.08278 2.11462 2.08567 2.10194 2.08777 2.09340 2.09937 2.08329 2.10052 2.18687 2.04033 2.05592 2.10666 2.10786 2.06741 2.10458 2.09349 2.08509 2.10739 2.09247 2.08333 2.09945 2.03143 2.15231 2.14099 2.03454 2.10766 2.10610 2.04524 2.13184 1.94165 1.94163 1.84207 1.89407 1.92208 1.92231 3.11158 -0.94898 1.14371 -0.55280 2.60581 -2.69234 0.46628 1.41566 -1.70891 0.00333 -3.13739 1.05644 -1.05758 3.14090 -0.03618 3.11778 -3.12707 0.00206 -0.00406 3.13901 -0.43370 2.76252 -2.76571 0.43051 3.13988 -0.00265 0.00069 -3.14152 -3.12545 0.02996 -0.00059 -3.12837 3.12895 -0.00725 0.00441 -3.13179 -0.00104 -3.13512 3.12669 -0.00739 -0.00663 3.13488 3.12952 -0.01216 -0.01101 3.13149 -3.14119 0.00131 -3.08929 0.04482 -0.00109 3.13303 3.09308 -0.04843 0.00492 -3.13659 0.00274 -3.13820 -3.14039 0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000023 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.586892e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 17 17 18 19 19 19 2 3 5 9 16 19 12 12 17 13 24 25 16 18 10 11 14 20 15 21 16 14 15 22 23 18 26 27 28 29 30 1.4866 1.4884 1.6196 1.7979 1.3561 1.4308 1.3608 1.3419 1.3526 1.3883 1.0114 1.0114 1.31 1.3614 1.3997 1.398 1.3898 1.0848 1.3907 1.0827 1.4536 1.4098 1.4091 1.0867 1.0868 1.3757 1.0885 1.0864 1.0941 1.094 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 16 1 12 13 13 24 16 1 1 10 9 9 14 9 9 15 5 5 6 7 7 14 10 10 13 11 11 13 4 4 8 6 6 18 8 8 17 4 4 4 28 28 29 1 1 1 1 1 1 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 5 9 5 9 9 19 12 17 24 25 25 18 10 11 11 14 20 20 15 21 21 6 16 16 14 15 15 13 22 22 13 23 23 8 12 12 18 26 26 17 27 27 28 29 30 29 30 30 114.9356 105.3264 105.275 114.6392 106.7461 109.4838 116.7208 121.3626 118.306 115.6208 115.6035 111.9648 117.2394 119.3342 121.1588 119.4999 120.432 119.6206 119.9427 120.2852 119.3634 120.3507 125.2986 116.9024 117.7954 120.7026 120.7717 118.4538 120.5838 119.9482 119.4667 120.7444 119.8894 119.3662 120.2895 116.3921 123.3184 122.6695 116.5707 120.7597 120.6709 117.1836 122.1455 111.2484 111.2474 105.5427 108.5222 110.1271 110.1399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 3 9 2 2 3 3 5 5 19 19 16 16 16 1 1 17 17 12 12 24 24 25 25 18 18 16 16 1 1 11 11 1 1 10 10 9 9 20 20 9 9 21 21 5 5 6 6 7 7 15 15 7 7 14 14 6 6 26 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 5 5 5 9 9 9 9 9 9 16 16 19 19 19 12 12 12 12 17 17 13 13 13 13 16 16 18 18 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 12 12 12 10 11 10 11 10 11 8 12 28 29 30 6 16 5 16 18 26 14 15 14 15 4 12 17 27 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 4 8 4 8 10 22 10 22 11 23 11 23 8 27 8 178.2805 -54.3727 65.5297 -31.6732 149.3022 -154.2594 26.716 81.1111 -97.9135 0.191 -179.7588 60.5295 -60.5948 179.9599 -2.0731 178.6357 -179.168 0.1175 -0.2327 179.8521 -24.8496 158.2806 -158.4637 24.6665 179.9016 -0.1522 0.0397 -179.9958 -179.075 1.7167 -0.034 -179.2423 179.2758 -0.4156 0.2528 -179.4386 -0.0595 -179.6291 179.1462 -0.4234 -0.3801 179.6152 179.3083 -0.6965 -0.6302 179.4217 -179.9763 0.0756 -177.0033 2.5683 -0.0622 179.5094 177.2206 -2.7747 0.2818 -179.7135 0.1571 -179.8056 -179.9312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 30 30 30 1.00e+00 60 F 0.000000 1.486612 0.000000 1.488396 2.508198 0.000000 4.288290 4.834622 5.108234 0.000000 1.619598 2.471015 2.616944 2.672114 0.000000 2.993298 4.408999 3.117600 3.600365 2.400563 0.000000 6.001223 6.538138 6.599224 8.554430 6.715912 6.388956 0.000000 5.031469 6.091030 5.466050 2.312413 3.620124 2.800407 8.387243 0.000000 1.797920 2.617412 2.643848 5.221820 2.792507 3.296053 4.203477 5.584407 0.000000 2.767167 2.972235 3.890478 5.652800 3.519640 4.384908 3.700572 6.283285 1.399657 0.000000 2.790708 3.863093 3.019887 5.982359 3.692981 3.229803 3.702756 5.813610 1.398024 2.416735 0.000000 2.601706 3.760138 3.168865 2.388374 1.360776 1.341901 6.839332 2.433278 3.340910 4.206037 3.801772 0.000000 4.613747 5.201177 5.256160 7.334257 5.362567 5.179938 1.388317 7.287869 2.816081 2.431670 2.433751 5.559487 0.000000 4.068851 4.334144 5.031738 6.709875 4.766169 5.206313 2.431810 7.091663 2.420999 1.389814 2.792098 5.236962 1.409816 0.000000 4.084469 4.987737 4.390953 6.992874 4.896978 4.278739 2.432020 6.681278 2.418566 2.788638 1.390695 4.919452 1.409098 2.422012 0.000000 3.919786 4.853072 4.532725 1.356122 2.398850 2.394294 7.873421 1.310011 4.663570 5.321181 5.147494 1.453555 6.669772 6.286682 6.142700 0.000000 4.345529 5.749872 4.363363 4.017261 3.600938 1.352553 7.010038 2.378327 4.502327 5.513423 4.202951 2.313302 5.951755 6.154502 5.014332 2.662767 0.000000 5.200843 6.474123 5.389479 3.538383 4.086424 2.393886 7.982648 1.361351 5.510685 6.363079 5.405216 2.731545 6.958637 7.028351 6.175714 2.280779 1.375688 0.000000 5.718400 6.202098 6.502493 1.430799 4.102900 4.766994 9.700255 2.664252 6.600437 6.949003 7.317243 3.695380 8.548487 7.926376 8.254705 2.373009 4.874410 4.025601 0.000000 2.885228 2.598627 4.204111 5.444915 3.478211 4.881152 4.576186 6.463811 2.153304 1.084796 3.398709 4.404942 3.413669 2.147887 3.873358 5.378885 6.058937 6.760556 6.699731 0.000000 2.920442 4.190658 2.644811 6.020409 3.770996 2.844166 4.580055 5.608618 2.147353 3.395285 1.082699 3.677105 3.415852 3.874739 2.151257 5.050561 3.733814 5.046921 7.344641 4.288933 0.000000 4.916539 4.947700 5.985079 7.270478 5.519922 6.150757 2.665197 7.808448 3.404726 2.149548 3.878818 6.058747 2.162381 1.086732 3.408301 6.988472 7.070786 7.843183 8.408187 2.473797 4.961460 0.000000 4.940486 5.944092 5.009672 7.729462 5.720019 4.709120 2.664211 7.134242 3.402321 3.875467 2.149801 5.564738 2.160738 3.407848 1.086835 6.755880 5.227912 6.439655 8.951383 4.960166 2.479412 4.307937 0.000000 6.508950 6.919927 7.271305 8.769793 7.105997 6.952289 1.011385 8.719006 4.739066 3.977508 4.459168 7.270670 2.040746 2.602752 3.291496 8.195227 7.560177 8.417271 9.845159 4.690259 5.404093 2.428957 3.620755 0.000000 6.516042 7.218281 6.978069 8.923008 7.168187 6.500794 1.011398 8.493465 4.738498 4.457454 3.978528 7.116746 2.040570 3.291854 2.602763 8.120843 6.954354 7.942670 10.031875 5.403064 4.692286 3.622774 2.426738 1.676616 0.000000 4.944798 6.410010 4.749496 5.105706 4.475117 2.081215 6.929063 3.367029 4.877935 5.947950 4.263708 3.282301 5.986950 6.429088 4.911285 3.751296 1.088541 2.146903 5.936380 6.634866 3.651935 7.389028 4.895643 7.562228 6.729999 0.000000 6.265816 7.556982 6.383346 4.402448 5.172193 3.382282 8.638104 2.093976 6.492664 7.328558 6.263784 3.817909 7.716284 7.892410 6.916078 3.252646 2.159412 1.086364 4.622949 7.766501 5.862497 8.691265 7.056516 9.064303 8.496273 2.510482 0.000000 6.206373 6.788360 6.774970 2.092573 4.615663 4.978983 10.418772 2.652681 7.206892 7.714773 7.815773 4.050559 9.246591 8.721222 8.813839 2.689064 4.910809 3.936703 1.094085 7.534684 7.698838 9.281511 9.434781 10.634507 10.688914 5.923174 4.391589 0.000000 6.216198 6.780108 7.073919 2.092527 4.614358 4.981265 9.519976 2.651016 6.832983 7.081211 7.462729 4.053225 8.468991 7.903900 8.251414 2.689483 4.910526 3.935055 1.094042 6.892899 7.554145 8.329330 8.907092 9.598330 9.800582 5.922323 4.389036 1.776075 0.000000 6.075841 6.306648 6.955216 2.018121 4.515718 5.598243 10.213027 3.730661 7.044012 7.259926 7.913713 4.406278 9.051145 8.283595 8.866101 3.249404 5.857223 5.089530 1.090588 6.851908 8.018103 8.671860 9.641153 10.297524 10.629574 6.934576 5.712871 1.790970 1.791075 0.000000 0.5475087 0.2196495 0.1951169 1 -1268.74931207 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1815955921. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.13D-14 1.08D-09 XBig12= 2.43D+02 6.06D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.13D-14 1.08D-09 XBig12= 6.04D+01 1.12D+00. 90 vectors produced by pass 2 Test12= 2.13D-14 1.08D-09 XBig12= 4.50D-01 5.73D-02. 90 vectors produced by pass 3 Test12= 2.13D-14 1.08D-09 XBig12= 1.83D-03 3.46D-03. 90 vectors produced by pass 4 Test12= 2.13D-14 1.08D-09 XBig12= 5.73D-06 2.33D-04. 81 vectors produced by pass 5 Test12= 2.13D-14 1.08D-09 XBig12= 6.62D-09 7.49D-06. 26 vectors produced by pass 6 Test12= 2.13D-14 1.08D-09 XBig12= 6.36D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 2.13D-14 1.08D-09 XBig12= 6.04D-15 7.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 560 with 93 vectors. Isotropic polarizability for W= 0.000000 233.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT8174.300S Mon Dec 1 16:28:12 2025 -14.32606 -14.31335 -14.29049 -10.26688 -10.24775 -10.23356 -10.22836 -10.20389 -10.20074 -10.19582 -10.19428 -10.19215 -10.18533 -10.18451 -8.09996 -6.06484 -6.06394 -6.06368 -1.06844 -1.06538 -0.95483 -0.95224 -0.91899 -0.89708 -0.85077 -0.83950 -0.75141 -0.74576 -0.73305 -0.70086 -0.65836 -0.61412 -0.61365 -0.60982 -0.56317 -0.52751 -0.51996 -0.51285 -0.50774 -0.50414 -0.46550 -0.46106 -0.44579 -0.43885 -0.43575 -0.42363 -0.41789 -0.41363 -0.40639 -0.40301 -0.39271 -0.38148 -0.34251 -0.34072 -0.33545 -0.32615 -0.32231 -0.30706 -0.29901 -0.28837 -0.27679 -0.26697 -0.26183 -0.25278 -0.24304 -0.23120 -0.20821 -0.18306 -0.01511 -0.00078 0.00202 0.01787 0.08729 0.10357 0.12382 0.12585 0.13135 0.13441 0.13833 0.14495 0.14833 0.15498 0.16926 0.17327 0.17806 0.18194 0.18943 0.19395 0.20881 0.21498 0.22248 0.25189 0.28149 0.30079 0.30754 0.32475 0.32799 0.34409 0.35101 0.35919 0.37843 0.38304 0.40333 0.41974 0.44372 0.46421 0.49937 0.51707 0.52326 0.53297 0.53836 0.54423 0.55235 0.55449 0.56175 0.58005 0.58428 0.58696 0.59198 0.59398 0.59772 0.60391 0.61811 0.62231 0.62693 0.63238 0.63856 0.64134 0.64781 0.66156 0.69179 0.69775 0.70147 0.71388 0.73493 0.76189 0.77699 0.77932 0.79640 0.80529 0.80804 0.81366 0.82460 0.82857 0.83575 0.84449 0.84741 0.85490 0.86575 0.87394 0.87840 0.88405 0.88788 0.89123 0.90677 0.90925 0.92562 0.94287 0.96151 0.96236 0.98422 0.99014 0.99280 1.00738 1.01345 1.02583 1.04218 1.05287 1.05899 1.07295 1.07535 1.08360 1.10093 1.13087 1.13424 1.15044 1.16983 1.18748 1.19146 1.20396 1.22475 1.25106 1.25156 1.27295 1.28390 1.30677 1.31779 1.32308 1.33980 1.35649 1.36763 1.39189 1.40129 1.40685 1.42133 1.42362 1.45027 1.45463 1.46683 1.48304 1.49073 1.49853 1.51960 1.53312 1.59263 1.62810 1.65355 1.71788 1.72818 1.74995 1.75675 1.76562 1.77076 1.78966 1.79721 1.80540 1.81805 1.83744 1.85121 1.85681 1.86413 1.86862 1.88081 1.89599 1.90754 1.91649 1.91924 1.93106 1.93580 1.93918 1.95809 1.96708 1.97161 1.97668 1.98734 2.00809 2.02470 2.02981 2.04725 2.07165 2.07324 2.08324 2.09030 2.10628 2.10710 2.11697 2.12584 2.15049 2.16385 2.17778 2.19475 2.21560 2.24979 2.27192 2.28029 2.31367 2.33141 2.33597 2.34953 2.35322 2.36694 2.38749 2.40621 2.41259 2.41658 2.45693 2.46133 2.46616 2.47654 2.48067 2.48798 2.50280 2.51642 2.52464 2.53359 2.54077 2.57405 2.57626 2.60465 2.60724 2.60850 2.63409 2.66190 2.67876 2.68403 2.69896 2.70904 2.72175 2.74447 2.74893 2.75484 2.77201 2.77244 2.82412 2.84978 2.86056 2.86822 2.88995 2.95860 2.98396 2.99533 2.99925 3.06139 3.06978 3.09517 3.19566 3.20655 3.25747 3.27336 3.28014 3.28651 3.30636 3.33987 3.36473 3.41868 3.45253 3.51046 3.55215 3.73770 3.78783 3.83206 3.98247 4.04243 4.05540 4.06589 4.08989 4.13449 4.16444 4.19224 4.21540 4.29356 4.30344 4.43584 4.44207 4.44674 4.54645 4.62027 4.76739 4.81234 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O N N N N C C C C C C C C C C C H H H H H H H H H H H 1.101872 -0.627397 -0.630708 -0.512777 -0.687624 -0.528931 -0.671090 -0.529042 -0.190100 -0.109019 -0.085596 0.416589 0.270412 -0.129647 -0.133976 0.513291 0.048708 0.029327 -0.073349 0.112093 0.111265 0.098884 0.097721 0.282589 0.282599 0.090314 0.092536 0.119395 0.119294 0.122367 -1.00000 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 S O O O N N N N C C C C C C C C C C C 1.101872 -0.627397 -0.630708 -0.512777 -0.687624 -0.528931 -0.105902 -0.529042 -0.190100 0.003074 0.025669 0.416589 0.270412 -0.030764 -0.036254 0.513291 0.139022 0.121864 0.287707 -1.00000 259.961 -8.452 179.810 -10.247 -29.031 260.337 283.641 -5.879 221.405 2.624 -37.997 336.102 -14.8573 -5.2934 -3.5288 -0.0021 -0.0015 -0.0008 23.4525 27.6341 47.5682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1996 27.2887 47.4005 88.0137 104.2941 113.1807 140.8300 161.9981 172.9928 194.9522 232.4903 272.7915 301.2666 313.6546 332.7226 343.9146 367.8986 383.9242 418.4403 437.2446 474.3751 504.0740 512.5992 538.2129 549.2677 579.8210 598.2546 600.2002 647.0335 659.4736 671.0309 717.5278 760.6330 779.1028 824.6383 829.1324 830.3431 841.2327 861.7470 931.7458 949.6155 953.4086 961.0522 1021.5618 1036.4277 1064.2525 1084.9397 1114.9423 1117.5830 1150.3176 1173.2989 1186.0657 1199.9823 1201.6359 1213.2631 1260.2810 1322.1945 1326.9223 1332.0240 1351.7972 1370.1530 1454.4257 1467.5086 1481.7294 1482.9765 1493.8147 1502.0676 1537.7491 1559.9187 1620.2680 1620.8063 1645.7551 1662.1681 3047.1267 3116.9109 3157.2887 3157.8477 3181.9985 3182.7315 3188.8357 3212.8585 3237.1200 3569.3765 3674.7023 5.0563 4.9359 4.2008 6.1969 6.1328 4.2640 3.8134 6.6116 2.6748 1.6188 5.1153 8.0779 5.4854 5.6568 5.1947 1.0945 5.4488 5.3481 3.1426 4.8619 6.1823 2.7711 10.8719 4.1714 3.6721 2.5987 4.3666 8.1202 6.9526 7.4962 6.0399 4.1847 10.6152 11.5767 1.2714 1.2479 1.8095 4.3271 6.9715 1.3334 1.3824 5.6998 1.3197 3.6101 7.6481 7.6302 1.4477 2.5154 3.3061 1.1970 1.2728 2.8826 1.3632 1.3320 13.1837 3.3122 3.0179 1.5065 3.0510 2.9378 4.4543 2.2339 2.9094 2.3946 1.0489 2.0609 1.0849 2.5238 5.8671 6.3337 5.8368 2.5237 1.5394 1.0306 1.1063 1.0876 1.1053 1.0900 1.0893 1.0957 1.0926 1.0919 1.0481 1.0993 0.0016 0.0022 0.0056 0.0283 0.0393 0.0322 0.0446 0.1022 0.0472 0.0362 0.1629 0.3542 0.2933 0.3279 0.3388 0.0763 0.4345 0.4645 0.3242 0.5476 0.8197 0.4149 1.6831 0.7119 0.6527 0.5148 0.9208 1.7235 1.7150 1.9208 1.6024 1.2694 3.6185 4.1402 0.5094 0.5055 0.7350 1.8042 3.0503 0.6820 0.7345 3.0526 0.7182 2.2197 4.8404 5.0919 1.0040 1.8423 2.4329 0.9332 1.0324 2.3892 1.1565 1.1332 11.4340 3.0996 3.1085 1.5628 3.1895 3.1630 4.9268 2.7842 3.6915 3.0976 1.3591 2.7096 1.4421 3.5162 8.4116 9.7968 9.0341 4.0274 2.5058 5.6378 6.3325 6.3877 6.4939 6.5022 6.5012 6.5644 6.6448 6.7412 7.8679 8.7459 3.4136 2.1701 0.9935 1.6597 1.9057 3.8466 0.6592 1.1988 4.9389 2.5085 4.0975 7.2531 0.9677 1.9775 9.4404 34.9627 12.3453 2.1229 0.1751 1.1364 11.1892 171.1237 7.1209 660.3073 303.1404 40.8839 2.9986 22.3873 2.0546 119.7228 19.3844 33.5621 291.7433 5.4670 3.3774 26.9343 61.2691 14.7043 68.6222 0.9207 8.3761 125.7652 1.3262 41.2595 143.4931 449.4046 7.3670 36.5710 273.8309 29.6945 1.2722 342.1435 40.3954 21.7321 291.6633 350.6968 181.6862 11.8921 172.4458 135.1894 5.7546 523.9599 5.7556 385.4144 6.4214 316.1228 33.3489 88.9003 213.0875 20.5103 47.5662 70.3287 300.3530 77.5075 46.2836 35.9676 36.9041 22.4898 28.3614 84.0615 9.0463 1.9965 49.8943 29.0412 -0.02 -0.06 -0.03 -0.03 -0.08 -0.03 0.01 -0.05 -0.05 0.15 0.11 -0.01 -0.02 -0.06 -0.03 -0.08 -0.13 -0.04 -0.08 0.15 0.11 0.07 0.02 -0.02 -0.02 -0.03 0.01 -0.03 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