Gaussian 16 GINC-CAMPUS-015-086 WILLIAM Title Card Required ES64L-G16RevA.03 5-Jun-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 12 12 31 31 127 (5D, 7F) def2SVP 30 30 C1[X(C2H5N3OS)] C1[X(C2H5N3OS)] RB3LYP def2SVP FOpt # opt freq b3lyp def2svp em=gd3bj 114.10589999999999 0 1 AuxInfo=1/0/N:1;6;3;4;11;5;2;7;8;9;10;12/rA:12nC0S0N0N0O0C0H0H0H0H0N0H0/rB:;;;;;;;;;;;/rC:1.7206,-.0889,.6613;-.525,-.159,-.0796;.5633,-.2934,1.204;.5041,.4246,-1.1996;-1.3444,-1.3447,-.3332;-1.6762,1.1426,.3739;-2.2869,1.3335,-.519;-2.3016,.7573,1.1897;-1.11,2.0337,.667;2.6767,-.2006,1.181;1.8049,.2671,-.6026;2.6461,.4108,-1.1239; /home/william/g16/g16 Output=/home/william/Working/P11_heteroArom/SIA/NH/SIA_NH.log mem=110GB chk=SIA_NH.chk # opt freq b3lyp def2svp em=gd3bj 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=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 2 4 6 6 6 11 3 10 11 3 4 5 6 11 7 8 9 12 1.2946 1.0939 1.3157 1.6882 1.6292 1.4634 1.7959 1.4398 1.0985 1.0978 1.0956 1.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 10 3 3 3 4 4 5 1 2 2 2 2 7 7 8 1 1 4 1 1 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 11 11 11 10 11 11 4 5 6 5 6 6 2 11 7 8 9 8 9 9 4 12 12 124.4731 120.1775 115.3462 98.2799 115.3495 106.1924 121.6588 108.5985 105.7898 104.1791 104.2659 106.0809 107.3678 109.0124 110.3835 111.3104 112.3989 111.7216 126.4002 121.875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 3 3 10 10 4 5 6 3 5 6 3 3 3 4 4 4 5 5 5 2 2 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 3 3 11 11 11 11 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 11 11 2 2 4 12 4 12 1 1 1 11 11 11 7 8 9 7 8 9 7 8 9 1 12 -173.4858 5.8406 2.1077 -177.2409 -178.5067 2.1447 -9.9993 120.9843 -122.2008 10.8813 -115.847 121.1425 171.6692 -70.2988 51.7108 66.8401 -175.1279 -53.1183 -65.2774 52.7546 174.7642 -9.142 170.2406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 134 A 127 A 222 134 411.6766524967 12 1.00e+00 60 F Berny optimization. local minimum Step number 9 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00341 0.00621 0.01781 0.02405 0.02861 0.05997 0.06316 0.07293 0.10332 0.14160 0.14447 0.15590 0.15761 0.16006 0.16163 0.16437 0.18412 0.26282 0.27053 0.31086 0.33862 0.33934 0.34168 0.34817 0.38115 0.42057 0.49362 0.65572 0.69244 0.90297 -1.64314529e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.49893 2.06444 2.52260 3.15521 3.06637 2.77109 3.39661 2.63034 2.07540 2.07465 2.07086 1.91589 2.14894 2.02140 2.11280 1.73363 2.03952 1.85814 2.10265 1.88724 1.82850 1.82942 1.80819 1.85777 1.87172 1.90450 1.92746 1.94428 1.95396 2.01489 2.20330 2.04833 -3.00634 0.12481 -0.01907 -2.95919 3.11232 0.17220 -0.16371 2.12691 -2.12148 0.14991 -2.09966 2.08470 3.02198 -1.19800 0.92187 1.17296 -3.04702 -0.92715 -1.08994 0.97327 3.09314 -0.10008 2.85877 -0.00001 -0.00001 -0.00003 0.00004 -0.00015 0.00003 -0.00001 -0.00008 -0.00000 -0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00004 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 0.00009 0.00050 -0.00036 0.00000 0.00001 -0.00007 0.00001 -0.00000 0.00000 0.00001 -0.00010 0.00009 0.00001 -0.00007 0.00002 -0.00021 0.00006 0.00016 0.00001 -0.00013 0.00023 0.00012 -0.00002 -0.00008 0.00002 -0.00001 -0.00003 -0.00012 0.00012 -0.00014 0.00003 0.00004 -0.00011 0.00071 -0.00010 0.00072 0.00002 0.00005 -0.00007 -0.00005 -0.00006 -0.00026 0.00029 0.00036 0.00027 0.00039 0.00046 0.00037 0.00021 0.00029 0.00019 0.00008 -0.00064 -0.00003 0.00001 -0.00005 -0.00004 -0.00018 0.00003 -0.00003 -0.00010 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00002 -0.00003 -0.00001 -0.00007 0.00006 0.00011 0.00000 -0.00009 -0.00005 0.00008 -0.00005 -0.00005 0.00009 -0.00002 0.00004 -0.00002 -0.00006 -0.00011 0.00016 -0.00005 0.00034 -0.00041 -0.00040 -0.00003 -0.00002 -0.00016 -0.00007 -0.00018 -0.00003 -0.00000 0.00003 0.00023 0.00016 0.00016 0.00021 0.00014 0.00014 0.00013 0.00006 0.00006 0.00024 0.00020 -0.00006 -0.00002 0.00004 0.00047 -0.00055 0.00003 -0.00002 -0.00018 -0.00001 -0.00000 0.00001 -0.00004 -0.00009 0.00011 -0.00002 -0.00007 -0.00005 -0.00015 0.00017 0.00016 -0.00007 -0.00019 0.00031 0.00007 -0.00008 0.00001 0.00000 0.00004 -0.00005 -0.00017 0.00001 0.00002 -0.00001 0.00038 -0.00052 0.00031 -0.00014 0.00069 -0.00015 -0.00002 -0.00025 -0.00008 -0.00006 -0.00023 0.00052 0.00052 0.00043 0.00060 0.00061 0.00051 0.00035 0.00035 0.00025 0.00032 -0.00044 2.49887 2.06441 2.52264 3.15568 3.06583 2.77112 3.39659 2.63017 2.07539 2.07465 2.07086 1.91585 2.14885 2.02151 2.11278 1.73355 2.03947 1.85799 2.10282 1.88740 1.82843 1.82923 1.80850 1.85785 1.87164 1.90451 1.92746 1.94432 1.95392 2.01471 2.20331 2.04836 -3.00636 0.12519 -0.01959 -2.95888 3.11218 0.17289 -0.16385 2.12689 -2.12173 0.14983 -2.09972 2.08447 3.02250 -1.19748 0.92229 1.17356 -3.04641 -0.92664 -1.08959 0.97362 3.09339 -0.09976 2.85833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000027 0.000711 0.000222 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.130840e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 2 4 6 6 6 11 3 10 11 3 4 5 6 11 7 8 9 12 1.3224 1.0925 1.3349 1.6697 1.6227 1.4664 1.7974 1.3919 1.0983 1.0979 1.0958 1.0138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 10 3 3 3 4 4 5 1 2 2 2 2 7 7 8 1 1 4 1 1 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 11 11 11 10 11 11 4 5 6 5 6 6 2 11 7 8 9 8 9 9 4 12 12 123.1251 115.8177 121.0544 99.3295 116.8556 106.4636 120.4731 108.1309 104.7656 104.8182 103.6017 106.4427 107.2416 109.1201 110.435 111.399 111.9538 115.4446 126.24 117.3609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 3 3 10 10 4 5 6 3 5 6 3 3 3 4 4 4 5 5 5 2 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 3 3 11 11 11 11 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 11 2 2 4 12 4 12 1 1 1 11 11 11 7 8 9 7 8 9 7 8 9 1 -172.2508 7.151 -1.0924 -169.5491 178.3228 9.8662 -9.3797 121.8628 -121.5519 8.5893 -120.3016 119.4444 173.1465 -68.6404 52.819 67.2058 -174.5811 -53.1217 -62.4488 55.7643 177.2237 -5.7342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.10589999999999 AuxInfo=1/0/N:1;6;3;4;11;5;2;7;8;9;10;12/rA:12nC0S0N0N0O0C0H0H0H0H0N0H0/rB:;;;;;;;;;;;/rC:1.7206,-.0889,.6612;-.525,-.159,-.0796;.5632,-.2934,1.204;.5041,.4246,-1.1996;-1.3444,-1.3447,-.3331;-1.6762,1.1426,.3739;-2.2869,1.3335,-.519;-2.3016,.7573,1.1897;-1.11,2.0337,.667;2.6767,-.2006,1.181;1.8048,.2671,-.6026;2.6461,.4108,-1.1238; 0.000000 2.365767 0.000000 1.294593 1.688239 0.000000 2.281754 1.629165 2.509282 0.000000 3.458341 1.463364 2.665900 2.701521 0.000000 3.624576 1.795856 2.786788 2.783078 2.607055 0.000000 4.413214 2.350467 3.706581 3.013190 2.845245 1.098505 0.000000 4.144111 2.367935 3.051474 3.700253 2.766568 1.097755 1.803277 0.000000 3.538063 2.389045 2.916067 2.946010 3.531090 1.095647 1.811618 1.822672 0.000000 1.093881 3.441174 2.115576 3.282987 4.446350 4.626329 5.466293 5.069590 4.426654 0.000000 1.315709 2.425560 2.262632 1.439824 3.547949 3.719916 4.229262 4.507276 3.637193 2.039583 0.000000 2.071867 3.386862 3.202013 2.143302 4.430622 4.632580 5.054845 5.472837 4.466439 2.384727 1.000000 0.000000 C2H5N3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 114.10589999999999 AuxInfo=1/0/N:1;6;3;4;11;5;2;7;8;9;10;12/rA:12nC0S0N0N0O0C0H0H0H0H0N0H0/rB:;;;;;;;;;;;/rC:1.6888,-.6271,.3546;-.5379,-.0293,-.176;.5163,-1.1519,.5158;.524,1.1869,-.3934;-1.3603,-.5366,-1.275;-1.6895,.4406,1.1195;-2.2758,1.2775,.7165;-2.3385,-.424,1.3104;-1.1236,.7421,2.0079;2.6304,-1.1297,.5941;1.8079,.5865,-.1395;2.6632,1.065,-.3383; 4.3729769 2.0804531 2.0464347 -89.05181 -19.11717 -14.41122 -14.32890 -14.32885 -10.27780 -10.23264 -8.11983 -6.08863 -6.08675 -6.08597 -1.08511 -1.01928 -0.89753 -0.84549 -0.75781 -0.64871 -0.62660 -0.58277 -0.50032 -0.48607 -0.47851 -0.43959 -0.43397 -0.42062 -0.35104 -0.33855 -0.30291 -0.29799 -0.28093 -0.21629 0.00158 0.02313 0.03764 0.06073 0.07764 0.09364 0.10051 0.10900 0.11909 0.14102 0.18079 0.25916 0.30907 0.38387 0.38574 0.41713 0.43414 0.46782 0.48667 0.53275 0.56127 0.58411 0.60356 0.61910 0.62283 0.62644 0.63970 0.67729 0.69449 0.70080 0.72716 0.74975 0.78033 0.78888 0.82878 0.85269 0.89462 0.90650 0.92451 0.94052 0.98381 1.00698 1.03910 1.05537 1.06209 1.10986 1.11062 1.17425 1.22644 1.27959 1.30741 1.37089 1.40916 1.43877 1.47562 1.48917 1.57558 1.63239 1.71421 1.71811 1.75751 1.81976 1.83415 1.92994 1.94587 1.95792 2.01541 2.04803 2.06327 2.12050 2.15789 2.19768 2.34658 2.37315 2.39879 2.41833 2.49641 2.56137 2.57729 2.63798 2.65225 2.66482 2.67469 2.70785 2.71985 2.77271 2.80966 2.84641 2.87372 2.88620 2.92350 3.04095 3.05543 3.31831 3.36411 3.48247 1-A. 2.5071 1.2315 2.8103 3.9623 -34.2234 -52.6276 -50.3218 -1.2604 -5.1474 0.7922 11.5009 -6.9034 -4.5975 -1.2604 -5.1474 0.7922 28.1897 0.4244 2.0456 0.2991 7.8182 5.7988 1.4924 2.4424 -1.0993 0.4602 -414.9608 -217.0995 -189.2167 14.9836 -11.1738 5.3698 7.5063 -3.6050 4.4552 -98.0235 -120.6455 -67.8426 -10.7878 -1.1487 -0.8954 0 0 0 0 0 0 0 0 0 0 0 0 114.10589999999999 AuxInfo=1/0/N:1;6;3;4;11;5;2;7;8;9;10;12/rA:12nC0S0N0N0O0C0H0H0H0H0N0H0/rB:;;;;;;;;;;;/rC:1.7516,-.0819,.6857;-.5033,-.1633,-.0722;.5578,-.304,1.2093;.5134,.4234,-1.1924;-1.3433,-1.3284,-.3676;-1.6629,1.1379,.3671;-2.2816,1.3163,-.5226;-2.2793,.7593,1.193;-1.1035,2.0361,.6518;2.6822,-.2215,1.2407;1.7627,.3187,-.5876;2.5777,.3905,-1.1863; 0.000000 2.380300 0.000000 1.322377 1.669666 0.000000 2.305646 1.622655 2.509823 0.000000 3.498867 1.466400 2.673988 2.682675 0.000000 3.639814 1.797407 2.778398 2.771081 2.593165 0.000000 4.436405 2.356766 3.699528 3.009634 2.810486 1.098255 0.000000 4.148842 2.367645 3.029776 3.688085 2.769456 1.097859 1.803721 0.000000 3.555091 2.392048 2.923453 2.935342 3.523764 1.095850 1.812537 1.818173 0.000000 1.092453 3.445959 2.126271 3.322597 4.474042 4.635812 5.487530 5.057692 4.446873 0.000000 1.334903 2.373344 2.251268 1.391918 3.522604 3.649224 4.165964 4.438651 3.563720 2.116595 0.000000 2.099999 3.322764 3.209528 2.064572 4.358847 4.577576 4.991015 5.420973 4.431415 2.505115 1.013843 0.000000 C2H5N3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 114.10589999999999 AuxInfo=1/0/N:1;6;3;4;11;5;2;7;8;9;10;12/rA:12nC0S0N0N0O0C0H0H0H0H0N0H0/rB:;;;;;;;;;;;/rC:1.7244,-.7078,.1224;-.5239,.0141,-.177;.5224,-1.2583,.0954;.5123,1.2498,.0027;-1.3779,-.0733,-1.3658;-1.6685,.038,1.2086;-2.2757,.946,1.0946;-2.2985,-.8573,1.1257;-1.0988,.0529,2.1446;2.6474,-1.2911,.161;1.7539,.6263,.087;2.5758,1.2042,-.0484; 4.3635270 2.1050050 2.0614946 1 2 3 4 5 6 7 8 9 10 11 12 6 16 7 7 8 6 1 1 1 1 7 1 0.040331701 -0.002030216 0.011990304 0.021031147 0.002778453 0.000423146 -0.022912677 -0.002561302 0.004865631 0.011525996 0.000102677 -0.002935783 -0.003468098 -0.000862569 -0.001610607 -0.000446383 0.000105570 -0.002828027 -0.000392582 0.000436176 0.000274467 0.000473826 -0.000200070 0.000090212 -0.000056869 -0.000240226 0.000088783 -0.002217765 -0.002628208 0.007635610 -0.049312779 0.003293251 -0.006901878 0.005444484 0.001806465 -0.011091857 0.049312779 0.012541129 9 -716.408132523 PT781.400S Thu Jun 5 13:54:10 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C S N N O C H H H H N H 0.169265 0.669427 -0.350869 -0.376216 -0.439001 -0.000775 0.079134 0.079229 0.055246 0.028788 -0.057927 0.143698 -0.00000 -89.05050 -19.11377 -14.41816 -14.33082 -14.33023 -10.28216 -10.22810 -8.11857 -6.08738 -6.08555 -6.08464 -1.08894 -1.02140 -0.89896 -0.84424 -0.75374 -0.65246 -0.62853 -0.58080 -0.50306 -0.48909 -0.47557 -0.43758 -0.43146 -0.41949 -0.35281 -0.33720 -0.30304 -0.29722 -0.28573 -0.21410 -0.00880 0.03230 0.04644 0.06154 0.07909 0.09334 0.10045 0.10871 0.12170 0.13789 0.19091 0.25069 0.32020 0.38167 0.39029 0.41946 0.43011 0.46665 0.48473 0.52888 0.55029 0.57107 0.60255 0.61973 0.62418 0.62929 0.64007 0.67509 0.69305 0.70270 0.72123 0.74962 0.77806 0.78658 0.82632 0.85095 0.89190 0.90239 0.92553 0.93811 0.98523 1.01106 1.03995 1.05750 1.06202 1.11266 1.11603 1.16821 1.21507 1.24849 1.30111 1.37288 1.40942 1.44724 1.47960 1.48562 1.57906 1.64401 1.71697 1.72194 1.74294 1.82396 1.84673 1.93065 1.94126 1.95012 1.99972 2.02118 2.07129 2.13685 2.16650 2.19579 2.34554 2.35383 2.39320 2.41961 2.48343 2.55156 2.58673 2.64112 2.65434 2.65641 2.67554 2.71086 2.71566 2.77288 2.80758 2.84983 2.88479 2.88608 2.92670 3.00839 3.05426 3.28493 3.36284 3.48773 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C S N N O C H H H H N H 0.184353 0.671017 -0.372775 -0.363812 -0.445103 -0.001456 0.076937 0.076452 0.050968 0.039469 -0.067677 0.151627 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7828 0.2976 2.9005 4.0305 -34.9347 -52.3613 -50.1767 0.5822 -5.6492 -0.2270 10.8896 -6.5371 -4.3525 0.5822 -5.6492 -0.2270 27.3776 2.5113 3.1190 1.4041 4.6872 6.7489 1.7851 0.5439 -1.7801 -0.4841 -418.5169 -222.8295 -186.7491 14.0057 -8.6075 6.1154 0.7636 -3.8089 0.3228 -90.7098 -124.5341 -66.4612 -2.6049 0.4883 0.7005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -716.4081325 4.459E-9 5.238E-5 8.169637,-3.6211751,-4.5484619,-3.6532214,-1.9092176,0.6422673 C01 [X(C2H5N3O1S1)] 1.080832 1.133162 0.2495461 -0.000026143 -0.000008489 -0.000046791 0.000070712 0.000079850 -0.000168820 0.000041589 0.000004522 0.000054843 -0.000011954 -0.000072704 0.000195767 -0.000024971 -0.000015718 0.000007598 -0.000002132 -0.000007383 -0.000012057 -0.000001582 -0.000004389 0.000002369 0.000002990 -0.000001834 0.000001281 -0.000001470 0.000001176 0.000003694 -0.000012377 0.000002563 -0.000004424 -0.000014955 0.000025934 -0.000062547 -0.000019707 -0.000003529 0.000029087 114.10589999999999 AuxInfo=1/0/N:1;6;3;4;11;5;2;7;8;9;10;12/rA:12nC0S0N0N0O0C0H0H0H0H0N0H0/rB:;;;;;;;;;;;/rC:1.7516,-.0819,.6857;-.5033,-.1633,-.0722;.5578,-.304,1.2093;.5134,.4234,-1.1924;-1.3433,-1.3284,-.3676;-1.6629,1.1379,.3671;-2.2816,1.3163,-.5226;-2.2793,.7593,1.193;-1.1035,2.0361,.6518;2.6822,-.2215,1.2407;1.7627,.3187,-.5876;2.5777,.3905,-1.1863; Gaussian 16 GINC-CAMPUS-015-086 WILLIAM Title Card Required ES64L-G16RevA.03 30 C1[X(C2H5N3OS)] RB3LYP def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 114.10589999999999 AuxInfo=1/0/N:1;6;3;4;11;5;2;7;8;9;10;12/rA:12nC0S0N0N0O0C0H0H0H0H0N0H0/rB:;;;;;;;;;;;/rC:1.7516,-.0819,.6857;-.5033,-.1633,-.0722;.5578,-.304,1.2093;.5134,.4234,-1.1924;-1.3433,-1.3284,-.3676;-1.6629,1.1379,.3671;-2.2816,1.3163,-.5226;-2.2793,.7593,1.193;-1.1035,2.0361,.6518;2.6822,-.2215,1.2407;1.7627,.3187,-.5876;2.5777,.3905,-1.1863; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 2 4 6 6 6 11 3 10 11 3 4 5 6 11 7 8 9 12 1.3224 1.0925 1.3349 1.6697 1.6227 1.4664 1.7974 1.3919 1.0983 1.0979 1.0958 1.0138 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 10 3 3 3 4 4 5 1 2 2 2 2 7 7 8 1 1 4 1 1 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 11 11 11 10 11 11 4 5 6 5 6 6 2 11 7 8 9 8 9 9 4 12 12 123.1251 115.8177 121.0544 99.3295 116.8556 106.4636 120.4731 108.1309 104.7656 104.8182 103.6017 106.4427 107.2416 109.1201 110.435 111.399 111.9538 115.4446 126.24 117.3609 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 11 3 3 10 10 4 5 6 3 5 6 3 3 3 4 4 4 5 5 5 2 2 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 3 3 11 11 11 11 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 11 11 2 2 4 12 4 12 1 1 1 11 11 11 7 8 9 7 8 9 7 8 9 1 12 -172.2508 7.151 -1.0924 -169.5491 178.3228 9.8662 -9.3797 121.8628 -121.5519 8.5893 -120.3016 119.4444 173.1465 -68.6404 52.819 67.2058 -174.5811 -53.1217 -62.4488 55.7643 177.2237 -5.7342 163.7954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00160 0.00479 0.00810 0.02459 0.03255 0.03950 0.04197 0.06565 0.08347 0.08576 0.10608 0.11448 0.11488 0.12221 0.13578 0.16702 0.17158 0.21101 0.21534 0.24571 0.31544 0.34960 0.35009 0.35329 0.36445 0.38011 0.47048 0.47680 0.56715 0.60434 Angle between quadratic step and forces= 67.40 degrees. 1 2 0.00037048 0.00000013 0.00000012 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.49893 2.06444 2.52260 3.15521 3.06637 2.77109 3.39661 2.63034 2.07540 2.07465 2.07086 1.91589 2.14894 2.02140 2.11280 1.73363 2.03952 1.85814 2.10265 1.88724 1.82850 1.82942 1.80819 1.85777 1.87172 1.90450 1.92746 1.94428 1.95396 2.01489 2.20330 2.04833 -3.00634 0.12481 -0.01907 -2.95919 3.11232 0.17220 -0.16371 2.12691 -2.12148 0.14991 -2.09966 2.08470 3.02198 -1.19800 0.92187 1.17296 -3.04702 -0.92715 -1.08994 0.97327 3.09314 -0.10008 2.85877 -0.00001 -0.00001 -0.00003 0.00004 -0.00015 0.00003 -0.00001 -0.00008 -0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00004 0.00006 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00003 0.00002 0.00044 -0.00073 0.00005 -0.00003 -0.00025 -0.00001 0.00000 0.00001 -0.00007 -0.00005 0.00010 -0.00005 -0.00009 -0.00008 -0.00008 0.00021 0.00021 -0.00016 -0.00019 0.00037 0.00006 -0.00015 0.00009 -0.00003 0.00009 -0.00006 -0.00021 -0.00007 0.00018 0.00001 0.00021 -0.00026 0.00033 -0.00007 0.00053 -0.00010 0.00004 -0.00027 0.00001 0.00005 -0.00005 0.00096 0.00089 0.00078 0.00101 0.00094 0.00083 0.00074 0.00066 0.00055 0.00011 -0.00045 -0.00009 -0.00003 0.00002 0.00044 -0.00073 0.00005 -0.00003 -0.00025 -0.00001 0.00000 0.00001 -0.00007 -0.00005 0.00010 -0.00005 -0.00009 -0.00008 -0.00008 0.00021 0.00021 -0.00016 -0.00019 0.00037 0.00006 -0.00015 0.00009 -0.00003 0.00009 -0.00006 -0.00021 -0.00007 0.00018 0.00001 0.00021 -0.00026 0.00033 -0.00007 0.00053 -0.00010 0.00004 -0.00027 0.00001 0.00005 -0.00005 0.00096 0.00089 0.00078 0.00101 0.00094 0.00083 0.00074 0.00066 0.00055 0.00011 -0.00045 2.49884 2.06441 2.52262 3.15565 3.06564 2.77115 3.39658 2.63010 2.07539 2.07466 2.07086 1.91581 2.14889 2.02150 2.11275 1.73354 2.03944 1.85806 2.10286 1.88745 1.82834 1.82924 1.80856 1.85784 1.87157 1.90459 1.92743 1.94437 1.95390 2.01468 2.20323 2.04851 -3.00634 0.12501 -0.01933 -2.95886 3.11225 0.17272 -0.16381 2.12695 -2.12176 0.14992 -2.09960 2.08464 3.02294 -1.19711 0.92264 1.17397 -3.04608 -0.92632 -1.08920 0.97393 3.09369 -0.09997 2.85832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000027 0.001203 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.120764e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 2 4 6 6 6 11 3 10 11 3 4 5 6 11 7 8 9 12 1.3224 1.0925 1.3349 1.6697 1.6227 1.4664 1.7974 1.3919 1.0983 1.0979 1.0958 1.0138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 10 3 3 3 4 4 5 1 2 2 2 2 7 7 8 1 1 4 1 1 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 11 11 11 10 11 11 4 5 6 5 6 6 2 11 7 8 9 8 9 9 4 12 12 123.1251 115.8177 121.0544 99.3295 116.8556 106.4636 120.4731 108.1309 104.7656 104.8182 103.6017 106.4427 107.2416 109.1201 110.435 111.399 111.9538 115.4446 126.24 117.3609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 3 3 10 10 4 5 6 3 5 6 3 3 3 4 4 4 5 5 5 2 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 3 3 11 11 11 11 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 11 2 2 4 12 4 12 1 1 1 11 11 11 7 8 9 7 8 9 7 8 9 1 -172.2508 7.151 -1.0924 -169.5491 178.3228 9.8662 -9.3797 121.8628 -121.5519 8.5893 -120.3016 119.4444 173.1465 -68.6404 52.819 67.2058 -174.5811 -53.1217 -62.4488 55.7643 177.2237 -5.7342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 134 A 127 A 127 222 134 31 31 412.7150357358 12 12 12 1.00e+00 60 F 0.000000 2.380300 0.000000 1.322377 1.669666 0.000000 2.305646 1.622655 2.509823 0.000000 3.498867 1.466400 2.673988 2.682675 0.000000 3.639814 1.797407 2.778398 2.771081 2.593165 0.000000 4.436405 2.356766 3.699528 3.009634 2.810486 1.098255 0.000000 4.148842 2.367645 3.029776 3.688085 2.769456 1.097859 1.803721 0.000000 3.555091 2.392048 2.923453 2.935342 3.523764 1.095850 1.812537 1.818173 0.000000 1.092453 3.445959 2.126271 3.322597 4.474042 4.635812 5.487530 5.057692 4.446873 0.000000 1.334903 2.373344 2.251268 1.391918 3.522604 3.649224 4.165964 4.438651 3.563720 2.116595 0.000000 2.099999 3.322764 3.209528 2.064572 4.358847 4.577576 4.991015 5.420973 4.431415 2.505115 1.013843 0.000000 C2H5N3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 114.10589999999999 AuxInfo=1/0/N:1;6;3;4;11;5;2;7;8;9;10;12/rA:12nC0S0N0N0O0C0H0H0H0H0N0H0/rB:;;;;;;;;;;;/rC:1.7244,-.7078,.1224;-.5239,.0141,-.177;.5224,-1.2583,.0954;.5123,1.2498,.0027;-1.3779,-.0733,-1.3658;-1.6685,.038,1.2086;-2.2757,.946,1.0946;-2.2985,-.8573,1.1257;-1.0988,.0529,2.1446;2.6474,-1.2911,.161;1.7539,.6263,.087;2.5758,1.2042,-.0484; 4.3635270 2.1050050 2.0614946 1 -716.408132523 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111 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=67435804. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 7.63D-15 2.56D-09 XBig12= 7.04D+01 5.86D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 7.63D-15 2.56D-09 XBig12= 2.98D+01 1.20D+00. 36 vectors produced by pass 2 Test12= 7.63D-15 2.56D-09 XBig12= 2.64D-01 9.27D-02. 36 vectors produced by pass 3 Test12= 7.63D-15 2.56D-09 XBig12= 7.82D-04 4.11D-03. 36 vectors produced by pass 4 Test12= 7.63D-15 2.56D-09 XBig12= 3.00D-06 3.19D-04. 29 vectors produced by pass 5 Test12= 7.63D-15 2.56D-09 XBig12= 3.34D-09 8.25D-06. 8 vectors produced by pass 6 Test12= 7.63D-15 2.56D-09 XBig12= 2.54D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 7.63D-15 2.56D-09 XBig12= 2.19D-15 5.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 220 with 39 vectors. Isotropic polarizability for W= 0.000000 57.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT416.700S Thu Jun 5 13:54:22 2025 -89.05050 -19.11377 -14.41816 -14.33082 -14.33023 -10.28216 -10.22810 -8.11857 -6.08738 -6.08555 -6.08464 -1.08894 -1.02141 -0.89896 -0.84424 -0.75374 -0.65246 -0.62853 -0.58080 -0.50306 -0.48909 -0.47557 -0.43758 -0.43146 -0.41949 -0.35281 -0.33720 -0.30304 -0.29722 -0.28573 -0.21410 -0.00880 0.03230 0.04644 0.06154 0.07909 0.09334 0.10045 0.10871 0.12170 0.13789 0.19091 0.25069 0.32020 0.38167 0.39029 0.41946 0.43011 0.46665 0.48473 0.52888 0.55029 0.57107 0.60255 0.61973 0.62418 0.62929 0.64007 0.67509 0.69305 0.70270 0.72123 0.74962 0.77806 0.78658 0.82632 0.85095 0.89190 0.90239 0.92553 0.93811 0.98523 1.01106 1.03995 1.05750 1.06202 1.11266 1.11603 1.16821 1.21507 1.24849 1.30111 1.37288 1.40942 1.44724 1.47960 1.48562 1.57906 1.64401 1.71697 1.72194 1.74294 1.82396 1.84673 1.93065 1.94126 1.95012 1.99972 2.02118 2.07129 2.13685 2.16650 2.19579 2.34554 2.35383 2.39320 2.41961 2.48343 2.55156 2.58673 2.64112 2.65434 2.65641 2.67554 2.71086 2.71566 2.77288 2.80758 2.84983 2.88479 2.88608 2.92670 3.00839 3.05426 3.28493 3.36284 3.48773 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C S N N O C H H H H N H 0.184352 0.671017 -0.372775 -0.363812 -0.445103 -0.001456 0.076937 0.076452 0.050968 0.039469 -0.067677 0.151627 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 C S N N O C N 0.223821 0.671017 -0.372775 -0.363812 -0.445103 0.202901 0.083951 0.00000 74.348 -0.712 53.123 0.169 -0.361 44.115 110.773 4.094 105.386 10.525 -0.226 69.982 -3.6157 -0.0029 -0.0014 -0.0007 4.2808 6.5442 136.8935 175.2554 229.9461 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 136.8934 175.2554 229.9461 312.2298 359.8611 398.6238 436.5558 583.5339 598.9354 692.9839 764.1131 834.0238 856.7030 916.0579 963.7650 972.0489 1048.4240 1194.3080 1253.4254 1285.4953 1313.9328 1420.7895 1429.1998 1459.7321 1564.3806 3062.3220 3183.4538 3198.0410 3218.1378 3638.9852 3.9864 1.3289 2.7283 3.5943 4.6490 1.6073 9.4185 3.3368 3.0409 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